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 3idy_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG VVQPGRSLRL ScAASGFTFR NYAMHWVRQA PGKGLEWVAL DATA SEQUENCE IYDGRNKYYA DSVKGRFSIS RDNSKNTLYL ELRAEDTAVY YcARDIGLKP DATA SEQUENCE DYWGQGALVT VSSASTKGPS VFPLAPSSXX TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK AEPKSC 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 0.000 175.953 176.000 -0.078 0.000 1.003 1 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 1 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 2 V N 1.906 121.692 119.914 -0.212 0.000 2.425 2 V HA 0.101 4.221 4.120 0.000 0.000 0.276 2 V C 0.197 176.121 176.094 -0.282 0.000 1.017 2 V CA 0.626 62.691 62.300 -0.393 0.000 1.062 2 V CB 0.395 31.519 31.823 -1.165 0.000 0.997 2 V HN 0.407 nan 8.190 nan 0.000 0.476 3 Q N 5.006 124.757 119.800 -0.082 0.000 2.372 3 Q HA 0.704 5.044 4.340 0.000 0.000 0.273 3 Q C -1.308 174.722 176.000 0.050 0.000 1.078 3 Q CA -0.738 55.056 55.803 -0.015 0.000 0.806 3 Q CB 2.975 31.717 28.738 0.008 0.000 1.332 3 Q HN 0.623 nan 8.270 nan 0.000 0.435 4 L N 2.267 123.521 121.223 0.051 0.000 2.415 4 L HA 0.515 4.855 4.340 0.000 0.000 0.268 4 L C -1.028 175.881 176.870 0.066 0.000 0.984 4 L CA -0.856 54.023 54.840 0.066 0.000 0.853 4 L CB 1.743 43.834 42.059 0.054 0.000 1.215 4 L HN 0.296 nan 8.230 nan 0.000 0.419 5 V N 1.790 121.731 119.914 0.045 0.000 2.347 5 V HA 0.333 4.453 4.120 0.000 0.000 0.280 5 V C 0.031 176.162 176.094 0.061 0.000 1.021 5 V CA -0.775 61.556 62.300 0.052 0.000 0.847 5 V CB 1.319 33.160 31.823 0.031 0.000 0.990 5 V HN 0.618 nan 8.190 nan 0.000 0.444 6 E N 2.807 123.068 120.200 0.101 0.000 2.343 6 E HA 0.643 4.993 4.350 0.000 0.000 0.269 6 E C -0.026 176.634 176.600 0.100 0.000 1.047 6 E CA -0.052 56.436 56.400 0.147 0.000 0.874 6 E CB 1.185 31.017 29.700 0.220 0.000 1.033 6 E HN 0.888 nan 8.360 nan 0.000 0.409 7 S N -0.098 115.661 115.700 0.098 0.000 2.537 7 S HA 0.716 5.186 4.470 0.000 0.000 0.270 7 S C 0.338 174.965 174.600 0.045 0.000 1.142 7 S CA -0.600 57.634 58.200 0.057 0.000 0.870 7 S CB 1.744 64.968 63.200 0.040 0.000 1.112 7 S HN 0.934 nan 8.310 nan 0.000 0.466 8 G N 0.152 108.965 108.800 0.021 0.000 2.143 8 G HA2 0.129 4.089 3.960 0.000 0.000 0.175 8 G HA3 0.129 4.089 3.960 0.000 0.000 0.175 8 G C 0.487 175.371 174.900 -0.026 0.000 1.004 8 G CA -0.164 44.934 45.100 -0.004 0.000 0.671 8 G HN 1.367 nan 8.290 nan 0.000 0.512 9 G N -0.776 108.019 108.800 -0.008 0.000 2.651 9 G HA2 0.797 4.757 3.960 0.000 0.000 0.260 9 G HA3 0.797 4.757 3.960 0.000 0.000 0.260 9 G C 0.799 175.699 174.900 0.001 0.000 1.216 9 G CA 1.091 46.184 45.100 -0.011 0.000 0.913 9 G HN 1.814 nan 8.290 nan 0.000 0.535 10 G N -2.256 106.551 108.800 0.013 0.000 2.291 10 G HA2 0.396 4.356 3.960 0.000 0.000 0.249 10 G HA3 0.396 4.356 3.960 0.000 0.000 0.249 10 G C -1.003 173.935 174.900 0.063 0.000 1.340 10 G CA -0.054 45.073 45.100 0.044 0.000 1.017 10 G HN 1.310 nan 8.290 nan 0.000 0.470 11 V N -0.509 119.459 119.914 0.089 0.000 2.975 11 V HA 0.900 5.020 4.120 0.000 0.000 0.318 11 V C -0.001 176.131 176.094 0.064 0.000 1.077 11 V CA -0.323 62.046 62.300 0.114 0.000 1.000 11 V CB 1.440 33.373 31.823 0.184 0.000 1.066 11 V HN 1.908 nan 8.190 nan 0.000 0.452 12 V N 2.648 122.600 119.914 0.063 0.000 2.851 12 V HA 0.355 4.475 4.120 0.000 0.000 0.290 12 V C -0.921 175.197 176.094 0.039 0.000 1.330 12 V CA -0.549 61.769 62.300 0.030 0.000 0.944 12 V CB 2.166 33.985 31.823 -0.006 0.000 1.090 12 V HN 1.087 nan 8.190 nan 0.000 0.436 13 Q N 6.490 126.307 119.800 0.028 0.000 2.293 13 Q HA 0.537 4.877 4.340 0.000 0.000 0.251 13 Q C -2.558 173.457 176.000 0.025 0.000 0.930 13 Q CA -1.955 53.865 55.803 0.029 0.000 0.893 13 Q CB 0.717 29.465 28.738 0.016 0.000 1.215 13 Q HN 0.514 nan 8.270 nan 0.000 0.425 14 P HA -0.113 nan 4.420 nan 0.000 0.253 14 P C 0.591 177.906 177.300 0.025 0.000 1.159 14 P CA 1.833 64.953 63.100 0.035 0.000 0.779 14 P CB 0.022 31.744 31.700 0.036 0.000 0.745 15 G N 2.680 111.495 108.800 0.025 0.000 2.391 15 G HA2 -0.172 3.788 3.960 0.000 0.000 0.204 15 G HA3 -0.172 3.788 3.960 0.000 0.000 0.204 15 G C 0.557 175.462 174.900 0.007 0.000 1.012 15 G CA -0.558 44.553 45.100 0.017 0.000 0.651 15 G HN 0.416 nan 8.290 nan 0.000 0.494 16 R N 1.268 121.769 120.500 0.001 0.000 2.828 16 R HA 0.683 5.023 4.340 0.000 0.000 0.270 16 R C 0.763 177.045 176.300 -0.029 0.000 1.244 16 R CA 0.678 56.770 56.100 -0.013 0.000 1.143 16 R CB -0.005 30.286 30.300 -0.014 0.000 1.128 16 R HN 0.858 nan 8.270 nan 0.000 0.587 17 S N -1.009 114.661 115.700 -0.051 0.000 2.595 17 S HA 0.748 5.218 4.470 0.000 0.000 0.281 17 S C -0.650 173.883 174.600 -0.112 0.000 1.117 17 S CA -0.924 57.223 58.200 -0.088 0.000 0.873 17 S CB 1.963 65.112 63.200 -0.084 0.000 1.108 17 S HN 0.445 nan 8.310 nan 0.000 0.477 18 L N 0.756 121.875 121.223 -0.174 0.000 2.466 18 L HA 0.697 5.037 4.340 0.000 0.000 0.258 18 L C -1.186 175.540 176.870 -0.241 0.000 0.973 18 L CA -0.720 54.009 54.840 -0.184 0.000 0.826 18 L CB 2.228 44.171 42.059 -0.194 0.000 1.372 18 L HN 0.976 nan 8.230 nan 0.000 0.409 19 R N 3.708 124.097 120.500 -0.185 0.000 2.451 19 R HA 0.652 4.992 4.340 0.000 0.000 0.307 19 R C -1.947 174.278 176.300 -0.126 0.000 0.965 19 R CA -0.560 55.435 56.100 -0.174 0.000 0.865 19 R CB 1.170 31.406 30.300 -0.107 0.000 1.174 19 R HN 0.502 nan 8.270 nan 0.000 0.455 20 L N 2.085 123.183 121.223 -0.207 0.000 2.375 20 L HA 0.579 4.919 4.340 0.000 0.000 0.268 20 L C -0.014 176.895 176.870 0.065 0.000 1.058 20 L CA -0.370 54.392 54.840 -0.130 0.000 0.803 20 L CB 1.972 43.842 42.059 -0.316 0.000 1.212 20 L HN 0.600 nan 8.230 nan 0.000 0.451 21 S N -0.942 114.846 115.700 0.146 0.000 2.671 21 S HA 0.632 5.102 4.470 0.000 0.000 0.299 21 S C -1.388 173.311 174.600 0.165 0.000 1.116 21 S CA -0.630 57.636 58.200 0.111 0.000 0.912 21 S CB 1.999 65.212 63.200 0.021 0.000 1.130 21 S HN 0.689 nan 8.310 nan 0.000 0.501 22 c N 2.580 121.177 118.600 -0.004 0.000 2.789 22 c HA 0.706 5.276 4.570 0.000 0.000 0.324 22 c C 0.142 174.148 174.090 -0.140 0.000 1.042 22 c CA -0.572 55.743 56.329 -0.024 0.000 1.396 22 c CB -1.244 41.219 42.510 -0.079 0.000 1.870 22 c HN 0.961 nan 8.230 nan 0.000 0.470 23 A N 4.554 127.312 122.820 -0.104 0.000 2.545 23 A HA 0.582 4.902 4.320 0.000 0.000 0.297 23 A C 0.724 178.246 177.584 -0.104 0.000 1.340 23 A CA 0.534 52.486 52.037 -0.141 0.000 1.016 23 A CB -0.202 18.746 19.000 -0.086 0.000 1.122 23 A HN 1.563 nan 8.150 nan 0.000 0.537 24 A N 3.101 125.816 122.820 -0.176 0.000 2.327 24 A HA 0.768 5.088 4.320 0.000 0.000 0.283 24 A C 0.492 178.020 177.584 -0.092 0.000 1.127 24 A CA 0.234 52.267 52.037 -0.006 0.000 0.810 24 A CB 0.383 19.489 19.000 0.176 0.000 1.066 24 A HN 1.814 nan 8.150 nan 0.000 0.492 25 S N -0.296 115.433 115.700 0.048 0.000 2.565 25 S HA 0.691 5.161 4.470 0.000 0.000 0.269 25 S C 0.212 174.877 174.600 0.109 0.000 1.153 25 S CA -0.027 58.157 58.200 -0.027 0.000 0.835 25 S CB 1.070 64.254 63.200 -0.027 0.000 1.122 25 S HN 2.575 nan 8.310 nan 0.000 0.462 26 G N 0.267 109.091 108.800 0.040 0.000 2.132 26 G HA2 0.041 4.001 3.960 0.000 0.000 0.234 26 G HA3 0.041 4.001 3.960 0.000 0.000 0.234 26 G C -0.272 174.749 174.900 0.201 0.000 0.989 26 G CA 0.425 45.576 45.100 0.086 0.000 0.676 26 G HN 2.168 nan 8.290 nan 0.000 0.522 27 F N -2.634 117.279 119.950 -0.061 0.000 2.680 27 F HA 0.572 5.099 4.527 0.000 0.000 0.315 27 F C -0.244 175.589 175.800 0.055 0.000 1.099 27 F CA -0.905 57.065 58.000 -0.049 0.000 1.033 27 F CB 0.220 39.095 39.000 -0.209 0.000 1.285 27 F HN 0.073 nan 8.300 nan 0.000 0.457 28 T N 4.741 119.322 114.554 0.044 0.000 2.708 28 T HA -0.052 4.298 4.350 0.000 0.000 0.257 28 T C 0.883 175.570 174.700 -0.022 0.000 1.002 28 T CA 0.679 62.788 62.100 0.014 0.000 1.269 28 T CB -0.627 68.315 68.868 0.122 0.000 0.966 28 T HN 0.605 nan 8.240 nan 0.000 0.534 29 F N 4.497 124.177 119.950 -0.449 0.000 2.171 29 F HA -0.114 4.413 4.527 0.000 0.000 0.300 29 F C 2.229 178.043 175.800 0.024 0.000 1.090 29 F CA 1.139 58.902 58.000 -0.395 0.000 1.293 29 F CB 0.040 38.783 39.000 -0.429 0.000 1.013 29 F HN 0.525 nan 8.300 nan 0.000 0.486 30 R N -0.099 120.469 120.500 0.113 0.000 2.343 30 R HA 0.033 4.373 4.340 0.000 0.000 0.202 30 R C 0.339 176.704 176.300 0.108 0.000 1.023 30 R CA 0.850 57.014 56.100 0.107 0.000 1.084 30 R CB -0.728 29.665 30.300 0.155 0.000 0.956 30 R HN 0.253 nan 8.270 nan 0.000 0.478 31 N N -0.613 118.126 118.700 0.066 0.000 2.193 31 N HA 0.090 4.830 4.740 0.000 0.000 0.210 31 N C -1.049 174.319 175.510 -0.236 0.000 1.215 31 N CA 0.164 53.169 53.050 -0.075 0.000 0.901 31 N CB 0.483 38.890 38.487 -0.134 0.000 1.060 31 N HN 0.131 nan 8.380 nan 0.000 0.508 32 Y N 0.643 120.913 120.300 -0.051 0.000 2.446 32 Y HA 0.673 5.223 4.550 0.000 0.000 0.338 32 Y C 0.378 176.213 175.900 -0.108 0.000 1.055 32 Y CA -1.458 56.614 58.100 -0.045 0.000 1.101 32 Y CB 1.291 39.779 38.460 0.047 0.000 1.221 32 Y HN -0.152 nan 8.280 nan 0.000 0.460 33 A N 3.951 126.811 122.820 0.067 0.000 2.371 33 A HA 0.634 4.954 4.320 0.000 0.000 0.257 33 A C -0.459 177.061 177.584 -0.106 0.000 1.089 33 A CA -0.399 51.620 52.037 -0.030 0.000 0.794 33 A CB 0.186 19.155 19.000 -0.052 0.000 1.029 33 A HN 0.638 nan 8.150 nan 0.000 0.488 34 M N 2.192 121.683 119.600 -0.182 0.000 2.456 34 M HA 0.389 4.869 4.480 0.000 0.000 0.324 34 M C -0.704 175.407 176.300 -0.316 0.000 1.124 34 M CA -0.221 54.956 55.300 -0.204 0.000 0.959 34 M CB 1.591 34.116 32.600 -0.126 0.000 1.692 34 M HN 0.733 nan 8.290 nan 0.000 0.444 35 H N 0.352 119.309 119.070 -0.189 0.000 2.492 35 H HA 0.378 4.934 4.556 0.000 0.000 0.345 35 H C -1.399 173.746 175.328 -0.305 0.000 1.136 35 H CA -0.183 55.790 56.048 -0.124 0.000 1.202 35 H CB 1.564 31.275 29.762 -0.084 0.000 1.524 35 H HN 0.669 nan 8.280 nan 0.000 0.506 36 W N 2.089 123.414 121.300 0.042 0.000 2.475 36 W HA 0.475 5.135 4.660 0.000 0.000 0.317 36 W C -0.685 175.835 176.519 0.002 0.000 1.046 36 W CA -0.512 56.861 57.345 0.046 0.000 1.215 36 W CB 1.575 31.065 29.460 0.050 0.000 1.335 36 W HN 0.145 nan 8.180 nan 0.000 0.471 37 V N 4.446 124.608 119.914 0.413 0.000 2.709 37 V HA 0.569 4.689 4.120 0.000 0.000 0.308 37 V C -0.238 176.057 176.094 0.334 0.000 1.062 37 V CA -1.239 61.267 62.300 0.343 0.000 0.901 37 V CB 1.888 33.969 31.823 0.431 0.000 1.003 37 V HN 0.611 nan 8.190 nan 0.000 0.425 38 R N 3.156 123.717 120.500 0.102 0.000 2.873 38 R HA 0.842 5.182 4.340 0.000 0.000 0.264 38 R C -0.952 175.333 176.300 -0.025 0.000 1.026 38 R CA -0.913 55.050 56.100 -0.229 0.000 1.002 38 R CB 2.183 31.998 30.300 -0.809 0.000 1.174 38 R HN 0.631 nan 8.270 nan 0.000 0.488 39 Q N 1.641 121.395 119.800 -0.076 0.000 2.483 39 Q HA 0.366 4.706 4.340 0.000 0.000 0.245 39 Q C -1.313 174.682 176.000 -0.007 0.000 0.902 39 Q CA -0.514 55.309 55.803 0.033 0.000 0.767 39 Q CB 1.967 30.802 28.738 0.163 0.000 1.341 39 Q HN 0.887 nan 8.270 nan 0.000 0.453 40 A N 4.773 127.593 122.820 -0.001 0.000 2.587 40 A HA 0.214 4.535 4.320 0.000 0.000 0.235 40 A C -2.189 175.410 177.584 0.024 0.000 1.044 40 A CA -0.505 51.542 52.037 0.016 0.000 0.754 40 A CB -0.344 18.673 19.000 0.030 0.000 0.968 40 A HN 0.559 nan 8.150 nan 0.000 0.509 41 P HA 0.205 nan 4.420 nan 0.000 0.257 41 P C 1.046 178.361 177.300 0.025 0.000 1.189 41 P CA 1.912 65.025 63.100 0.021 0.000 0.780 41 P CB 0.234 31.947 31.700 0.020 0.000 0.772 42 G N 2.462 111.276 108.800 0.023 0.000 2.195 42 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 42 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 42 G C 0.256 175.169 174.900 0.022 0.000 0.984 42 G CA -0.060 45.053 45.100 0.022 0.000 0.633 42 G HN 0.506 nan 8.290 nan 0.000 0.525 43 K N 0.072 120.488 120.400 0.026 0.000 2.393 43 K HA 0.636 4.956 4.320 0.000 0.000 0.241 43 K C 1.228 177.844 176.600 0.028 0.000 1.055 43 K CA -0.460 55.843 56.287 0.027 0.000 0.951 43 K CB 0.757 33.275 32.500 0.031 0.000 1.285 43 K HN 0.239 nan 8.250 nan 0.000 0.500 44 G N 0.225 109.043 108.800 0.029 0.000 2.553 44 G HA2 0.296 4.256 3.960 0.000 0.000 0.278 44 G HA3 0.296 4.256 3.960 0.000 0.000 0.278 44 G C -0.519 174.411 174.900 0.050 0.000 1.349 44 G CA -0.717 44.401 45.100 0.030 0.000 1.037 44 G HN 0.285 nan 8.290 nan 0.000 0.508 45 L N 0.089 121.347 121.223 0.058 0.000 2.292 45 L HA 0.413 4.753 4.340 0.000 0.000 0.284 45 L C 0.193 177.148 176.870 0.142 0.000 1.065 45 L CA -0.237 54.669 54.840 0.109 0.000 0.806 45 L CB 1.454 43.575 42.059 0.102 0.000 1.175 45 L HN 0.548 nan 8.230 nan 0.000 0.431 46 E N 3.306 123.606 120.200 0.168 0.000 2.216 46 E HA 0.109 4.459 4.350 0.000 0.000 0.260 46 E C -1.472 175.280 176.600 0.253 0.000 0.880 46 E CA -0.799 55.712 56.400 0.185 0.000 0.765 46 E CB 1.312 31.081 29.700 0.116 0.000 1.174 46 E HN 0.507 nan 8.360 nan 0.000 0.417 47 W N 5.954 127.325 121.300 0.118 0.000 2.308 47 W HA 0.150 4.810 4.660 0.000 0.000 0.324 47 W C -0.289 176.323 176.519 0.156 0.000 1.387 47 W CA -0.005 57.422 57.345 0.137 0.000 1.250 47 W CB 0.881 30.400 29.460 0.097 0.000 1.257 47 W HN 0.379 nan 8.180 nan 0.000 0.554 48 V N 5.137 124.748 119.914 -0.505 0.000 2.599 48 V HA 0.430 4.550 4.120 0.000 0.000 0.237 48 V C 0.812 176.362 176.094 -0.908 0.000 1.081 48 V CA 1.046 63.081 62.300 -0.441 0.000 1.107 48 V CB -0.543 31.279 31.823 -0.002 0.000 0.808 48 V HN 0.690 nan 8.190 nan 0.000 0.486 49 A N -0.254 121.978 122.820 -0.981 0.000 2.606 49 A HA 0.801 5.121 4.320 0.000 0.000 0.293 49 A C -1.979 175.410 177.584 -0.326 0.000 1.082 49 A CA -0.336 51.231 52.037 -0.782 0.000 0.685 49 A CB 2.060 20.784 19.000 -0.462 0.000 1.284 49 A HN 0.215 nan 8.150 nan 0.000 0.408 50 L N 0.981 122.202 121.223 -0.003 0.000 2.393 50 L HA 0.951 5.291 4.340 0.000 0.000 0.260 50 L C -0.895 176.041 176.870 0.111 0.000 1.002 50 L CA -0.459 54.483 54.840 0.169 0.000 0.818 50 L CB 1.795 44.127 42.059 0.454 0.000 1.369 50 L HN 0.998 nan 8.230 nan 0.000 0.412 51 I N 0.801 121.400 120.570 0.049 0.000 3.493 51 I HA 0.349 4.519 4.170 0.000 0.000 0.315 51 I C -0.177 175.977 176.117 0.062 0.000 1.202 51 I CA -0.621 60.732 61.300 0.088 0.000 0.943 51 I CB 1.931 39.975 38.000 0.074 0.000 1.349 51 I HN 0.849 nan 8.210 nan 0.000 0.480 52 Y N 0.390 120.665 120.300 -0.040 0.000 2.177 52 Y HA 0.036 4.586 4.550 0.000 0.000 0.291 52 Y C 1.744 177.625 175.900 -0.030 0.000 1.117 52 Y CA 1.171 59.226 58.100 -0.076 0.000 1.114 52 Y CB -0.969 37.437 38.460 -0.089 0.000 1.017 52 Y HN 0.570 nan 8.280 nan 0.000 0.505 53 D N 0.027 119.811 120.400 -1.026 0.000 2.350 53 D HA 0.016 4.656 4.640 0.000 0.000 0.216 53 D C 1.866 178.012 176.300 -0.256 0.000 0.968 53 D CA 1.158 54.761 54.000 -0.661 0.000 0.894 53 D CB -0.379 39.925 40.800 -0.826 0.000 0.909 53 D HN 0.749 nan 8.370 nan 0.000 0.520 54 G N 0.146 108.843 108.800 -0.172 0.000 2.195 54 G HA2 -0.372 3.588 3.960 0.000 0.000 0.246 54 G HA3 -0.372 3.588 3.960 0.000 0.000 0.246 54 G C 1.174 176.056 174.900 -0.031 0.000 0.984 54 G CA 0.311 45.388 45.100 -0.039 0.000 0.633 54 G HN 0.406 nan 8.290 nan 0.000 0.525 55 R N 0.560 121.011 120.500 -0.081 0.000 2.155 55 R HA -0.019 4.321 4.340 0.000 0.000 0.215 55 R C 0.574 176.855 176.300 -0.031 0.000 1.123 55 R CA 1.229 57.298 56.100 -0.052 0.000 0.882 55 R CB -0.639 29.619 30.300 -0.070 0.000 0.789 55 R HN 0.404 nan 8.270 nan 0.000 0.452 56 N N 2.376 121.059 118.700 -0.028 0.000 2.414 56 N HA -0.006 4.734 4.740 0.000 0.000 0.268 56 N C -0.913 174.545 175.510 -0.087 0.000 1.286 56 N CA 0.962 53.965 53.050 -0.078 0.000 0.896 56 N CB 0.359 38.879 38.487 0.056 0.000 1.093 56 N HN 0.147 nan 8.380 nan 0.000 0.480 57 K N 1.855 122.126 120.400 -0.214 0.000 2.259 57 K HA 0.501 4.821 4.320 0.000 0.000 0.249 57 K C -1.120 175.326 176.600 -0.257 0.000 0.942 57 K CA -0.665 55.578 56.287 -0.074 0.000 0.816 57 K CB 1.543 34.125 32.500 0.138 0.000 1.155 57 K HN 0.376 nan 8.250 nan 0.000 0.428 58 Y N 0.791 121.169 120.300 0.130 0.000 2.406 58 Y HA 0.389 4.939 4.550 0.000 0.000 0.340 58 Y C -0.972 175.039 175.900 0.186 0.000 0.975 58 Y CA -0.871 57.406 58.100 0.294 0.000 1.056 58 Y CB 1.300 39.968 38.460 0.347 0.000 1.210 58 Y HN 0.433 nan 8.280 nan 0.000 0.448 59 Y N 0.679 121.191 120.300 0.355 0.000 2.562 59 Y HA 0.781 5.331 4.550 0.000 0.000 0.343 59 Y C 0.256 176.297 175.900 0.235 0.000 1.025 59 Y CA -1.624 56.557 58.100 0.135 0.000 1.082 59 Y CB 1.540 40.039 38.460 0.066 0.000 1.264 59 Y HN 0.705 nan 8.280 nan 0.000 0.478 60 A N 0.575 123.517 122.820 0.203 0.000 2.332 60 A HA 0.235 4.555 4.320 0.000 0.000 0.258 60 A C 0.549 178.243 177.584 0.183 0.000 1.087 60 A CA -0.356 51.854 52.037 0.288 0.000 0.802 60 A CB 0.104 19.204 19.000 0.167 0.000 1.042 60 A HN 0.845 nan 8.150 nan 0.000 0.489 61 D N 0.539 121.036 120.400 0.162 0.000 2.310 61 D HA -0.050 4.590 4.640 0.000 0.000 0.212 61 D C 1.413 177.732 176.300 0.032 0.000 0.965 61 D CA 1.544 55.599 54.000 0.091 0.000 0.879 61 D CB -0.044 40.809 40.800 0.088 0.000 0.921 61 D HN 0.413 nan 8.370 nan 0.000 0.510 62 S N -0.228 115.481 115.700 0.015 0.000 2.650 62 S HA 0.033 4.503 4.470 0.000 0.000 0.219 62 S C 1.731 176.233 174.600 -0.162 0.000 0.960 62 S CA 0.168 58.340 58.200 -0.046 0.000 0.925 62 S CB 0.384 63.568 63.200 -0.027 0.000 0.775 62 S HN 0.335 nan 8.310 nan 0.000 0.525 63 V N -3.053 116.758 119.914 -0.173 0.000 3.363 63 V HA 0.373 4.493 4.120 0.000 0.000 0.270 63 V C 0.157 176.158 176.094 -0.155 0.000 1.667 63 V CA -0.532 61.563 62.300 -0.342 0.000 1.034 63 V CB -0.534 30.919 31.823 -0.617 0.000 0.857 63 V HN 0.141 nan 8.190 nan 0.000 0.410 64 K N 2.294 122.651 120.400 -0.072 0.000 2.366 64 K HA 0.340 4.661 4.320 0.000 0.000 0.272 64 K C 1.243 177.777 176.600 -0.111 0.000 1.151 64 K CA 1.473 57.701 56.287 -0.098 0.000 1.173 64 K CB -0.542 31.938 32.500 -0.034 0.000 0.853 64 K HN 1.056 nan 8.250 nan 0.000 0.473 65 G N 3.640 112.346 108.800 -0.158 0.000 2.184 65 G HA2 -0.218 3.742 3.960 0.000 0.000 0.206 65 G HA3 -0.218 3.742 3.960 0.000 0.000 0.206 65 G C 0.752 175.636 174.900 -0.026 0.000 0.995 65 G CA 0.159 45.200 45.100 -0.098 0.000 0.651 65 G HN 0.658 nan 8.290 nan 0.000 0.511 66 R N -1.442 119.079 120.500 0.036 0.000 2.276 66 R HA 0.422 4.762 4.340 0.000 0.000 0.195 66 R C 0.198 176.741 176.300 0.405 0.000 0.908 66 R CA 0.098 56.308 56.100 0.183 0.000 1.083 66 R CB 0.387 30.802 30.300 0.192 0.000 1.182 66 R HN 0.210 nan 8.270 nan 0.000 0.608 67 F N 0.206 120.156 119.950 -0.001 0.000 2.432 67 F HA 0.483 5.010 4.527 0.000 0.000 0.329 67 F C 0.261 176.154 175.800 0.155 0.000 1.076 67 F CA -1.717 56.322 58.000 0.065 0.000 1.018 67 F CB 1.919 40.996 39.000 0.128 0.000 1.201 67 F HN -0.291 nan 8.300 nan 0.000 0.489 68 S N 3.349 119.217 115.700 0.281 0.000 2.779 68 S HA 0.542 5.012 4.470 0.000 0.000 0.293 68 S C -1.025 173.708 174.600 0.222 0.000 1.150 68 S CA -0.549 57.822 58.200 0.285 0.000 1.057 68 S CB 0.343 63.609 63.200 0.109 0.000 1.021 68 S HN 0.590 nan 8.310 nan 0.000 0.485 69 I N 4.986 125.733 120.570 0.295 0.000 2.440 69 I HA 0.698 4.868 4.170 0.000 0.000 0.294 69 I C -0.087 176.162 176.117 0.219 0.000 0.995 69 I CA 0.283 61.699 61.300 0.194 0.000 1.306 69 I CB 1.339 39.385 38.000 0.076 0.000 1.407 69 I HN 0.879 nan 8.210 nan 0.000 0.501 70 S N 6.719 122.580 115.700 0.269 0.000 2.727 70 S HA 0.752 5.223 4.470 0.000 0.000 0.278 70 S C -1.083 173.723 174.600 0.344 0.000 1.186 70 S CA -1.086 57.267 58.200 0.256 0.000 0.836 70 S CB 2.033 65.359 63.200 0.209 0.000 1.186 70 S HN 0.906 nan 8.310 nan 0.000 0.499 71 R N -0.305 120.395 120.500 0.333 0.000 2.664 71 R HA 0.570 4.910 4.340 0.000 0.000 0.260 71 R C -2.672 173.818 176.300 0.316 0.000 1.062 71 R CA -0.588 55.734 56.100 0.369 0.000 0.902 71 R CB 1.047 31.575 30.300 0.380 0.000 1.258 71 R HN 0.590 nan 8.270 nan 0.000 0.465 72 D N 1.536 122.114 120.400 0.296 0.000 2.462 72 D HA 0.248 4.888 4.640 0.000 0.000 0.249 72 D C -0.281 176.100 176.300 0.136 0.000 1.117 72 D CA -0.602 53.520 54.000 0.204 0.000 0.900 72 D CB 0.978 41.915 40.800 0.228 0.000 1.039 72 D HN 0.516 nan 8.370 nan 0.000 0.516 73 N N 1.046 119.867 118.700 0.201 0.000 2.635 73 N HA -0.072 4.668 4.740 0.000 0.000 0.191 73 N C 0.828 176.404 175.510 0.110 0.000 1.155 73 N CA 0.398 53.595 53.050 0.246 0.000 0.927 73 N CB 0.289 38.915 38.487 0.232 0.000 0.976 73 N HN 0.249 nan 8.380 nan 0.000 0.448 74 S N -0.407 115.327 115.700 0.057 0.000 2.483 74 S HA 0.167 4.638 4.470 0.000 0.000 0.221 74 S C 1.220 175.808 174.600 -0.019 0.000 1.030 74 S CA 0.179 58.393 58.200 0.023 0.000 0.925 74 S CB 0.572 63.790 63.200 0.030 0.000 0.795 74 S HN 0.242 nan 8.310 nan 0.000 0.511 75 K N 1.186 121.560 120.400 -0.043 0.000 2.399 75 K HA 0.256 4.576 4.320 0.000 0.000 0.204 75 K C -0.580 175.880 176.600 -0.235 0.000 1.023 75 K CA -0.174 56.059 56.287 -0.090 0.000 1.127 75 K CB 0.143 32.628 32.500 -0.025 0.000 0.856 75 K HN 0.100 nan 8.250 nan 0.000 0.514 76 N N 1.608 120.106 118.700 -0.337 0.000 2.701 76 N HA -0.173 4.567 4.740 0.000 0.000 0.250 76 N C -0.968 173.895 175.510 -1.078 0.000 1.046 76 N CA 1.636 54.227 53.050 -0.764 0.000 0.733 76 N CB -1.401 36.795 38.487 -0.485 0.000 0.973 76 N HN 0.381 nan 8.380 nan 0.000 0.541 77 T N -2.828 111.237 114.554 -0.815 0.000 2.856 77 T HA 0.647 4.997 4.350 0.000 0.000 0.283 77 T C -0.207 174.109 174.700 -0.640 0.000 1.008 77 T CA -1.074 60.602 62.100 -0.708 0.000 0.997 77 T CB 2.477 70.992 68.868 -0.588 0.000 0.992 77 T HN 0.167 nan 8.240 nan 0.000 0.454 78 L N 2.698 123.657 121.223 -0.440 0.000 2.325 78 L HA 0.716 5.056 4.340 0.000 0.000 0.278 78 L C -1.749 175.059 176.870 -0.104 0.000 1.023 78 L CA -0.762 54.041 54.840 -0.061 0.000 0.811 78 L CB 0.851 42.991 42.059 0.135 0.000 1.249 78 L HN 0.750 nan 8.230 nan 0.000 0.431 79 Y N 4.735 125.250 120.300 0.359 0.000 2.524 79 Y HA 0.720 5.270 4.550 0.000 0.000 0.344 79 Y C -0.829 175.193 175.900 0.203 0.000 1.012 79 Y CA -0.888 57.363 58.100 0.253 0.000 1.068 79 Y CB 2.008 40.530 38.460 0.103 0.000 1.249 79 Y HN 0.520 nan 8.280 nan 0.000 0.468 80 L N 3.176 124.401 121.223 0.003 0.000 2.568 80 L HA 0.412 4.753 4.340 0.000 0.000 0.262 80 L C -0.856 175.771 176.870 -0.406 0.000 0.980 80 L CA -0.624 53.986 54.840 -0.385 0.000 0.882 80 L CB 1.082 42.372 42.059 -1.281 0.000 1.198 80 L HN 0.752 nan 8.230 nan 0.000 0.425 81 E N 5.067 125.116 120.200 -0.252 0.000 2.277 81 E HA 0.771 5.121 4.350 0.000 0.000 0.274 81 E C -1.413 174.931 176.600 -0.427 0.000 1.022 81 E CA -0.728 55.500 56.400 -0.287 0.000 0.853 81 E CB 1.781 31.385 29.700 -0.160 0.000 1.086 81 E HN 0.612 nan 8.360 nan 0.000 0.397 82 L N 1.915 123.182 121.223 0.073 0.000 2.847 82 L HA 0.335 4.675 4.340 0.000 0.000 0.261 82 L C -0.405 176.518 176.870 0.087 0.000 0.926 82 L CA -0.645 54.254 54.840 0.097 0.000 1.010 82 L CB 1.800 43.888 42.059 0.048 0.000 1.538 82 L HN 0.631 nan 8.230 nan 0.000 0.465 83 R N 1.138 121.701 120.500 0.105 0.000 2.606 83 R HA 0.664 5.004 4.340 0.000 0.000 0.249 83 R C 0.958 177.312 176.300 0.090 0.000 1.127 83 R CA -0.207 55.943 56.100 0.083 0.000 1.133 83 R CB 0.784 31.128 30.300 0.073 0.000 1.243 83 R HN 0.719 nan 8.270 nan 0.000 0.558 84 A N 0.832 123.698 122.820 0.077 0.000 2.121 84 A HA -0.132 4.188 4.320 0.000 0.000 0.218 84 A C 1.505 179.143 177.584 0.089 0.000 1.154 84 A CA 1.229 53.316 52.037 0.082 0.000 0.679 84 A CB -0.453 18.588 19.000 0.069 0.000 0.795 84 A HN 0.811 nan 8.150 nan 0.000 0.458 85 E N -0.762 119.490 120.200 0.087 0.000 2.474 85 E HA -0.036 4.314 4.350 0.000 0.000 0.194 85 E C -0.090 176.578 176.600 0.112 0.000 1.041 85 E CA 0.451 56.902 56.400 0.085 0.000 0.874 85 E CB -0.122 29.617 29.700 0.065 0.000 0.914 85 E HN 0.363 nan 8.360 nan 0.000 0.498 86 D N 1.647 122.137 120.400 0.151 0.000 2.340 86 D HA -0.001 4.639 4.640 0.000 0.000 0.220 86 D C -0.062 176.395 176.300 0.261 0.000 1.039 86 D CA 0.431 54.575 54.000 0.240 0.000 0.866 86 D CB 0.199 41.175 40.800 0.295 0.000 0.913 86 D HN -0.008 nan 8.370 nan 0.000 0.523 87 T N 1.624 116.285 114.554 0.178 0.000 2.759 87 T HA 0.432 4.782 4.350 0.000 0.000 0.273 87 T C 0.210 174.995 174.700 0.142 0.000 0.938 87 T CA 0.032 62.230 62.100 0.162 0.000 1.197 87 T CB 0.215 69.159 68.868 0.126 0.000 0.887 87 T HN 0.105 nan 8.240 nan 0.000 0.540 88 A N 3.327 126.257 122.820 0.184 0.000 2.536 88 A HA 0.721 5.041 4.320 0.000 0.000 0.293 88 A C -0.892 176.727 177.584 0.058 0.000 1.119 88 A CA -0.780 51.288 52.037 0.052 0.000 0.654 88 A CB 0.973 19.911 19.000 -0.103 0.000 1.291 88 A HN 0.478 nan 8.150 nan 0.000 0.439 89 V N 0.551 120.417 119.914 -0.081 0.000 2.509 89 V HA 0.405 4.525 4.120 0.000 0.000 0.284 89 V C -1.224 174.708 176.094 -0.269 0.000 1.047 89 V CA 0.086 62.307 62.300 -0.132 0.000 0.952 89 V CB 0.721 32.405 31.823 -0.231 0.000 0.988 89 V HN 0.643 nan 8.190 nan 0.000 0.469 90 Y N 4.147 124.351 120.300 -0.160 0.000 2.345 90 Y HA 0.545 5.095 4.550 0.000 0.000 0.331 90 Y C -0.342 175.625 175.900 0.111 0.000 0.959 90 Y CA -0.616 57.511 58.100 0.045 0.000 1.204 90 Y CB 1.075 39.580 38.460 0.075 0.000 1.135 90 Y HN 0.529 nan 8.280 nan 0.000 0.477 91 Y N 2.025 122.610 120.300 0.476 0.000 2.334 91 Y HA 0.482 5.032 4.550 0.000 0.000 0.328 91 Y C 0.516 176.565 175.900 0.249 0.000 1.130 91 Y CA -1.249 57.092 58.100 0.401 0.000 1.163 91 Y CB 1.030 39.792 38.460 0.503 0.000 1.207 91 Y HN 0.656 nan 8.280 nan 0.000 0.471 92 c N 1.139 119.774 118.600 0.058 0.000 2.376 92 c HA 1.004 5.574 4.570 0.000 0.000 0.335 92 c C -0.163 173.769 174.090 -0.262 0.000 1.229 92 c CA -0.678 55.355 56.329 -0.494 0.000 1.867 92 c CB -0.007 41.900 42.510 -1.006 0.000 2.319 92 c HN 1.012 nan 8.230 nan 0.000 0.515 93 A N 3.654 126.248 122.820 -0.378 0.000 2.475 93 A HA 0.835 5.155 4.320 0.000 0.000 0.301 93 A C -0.610 176.826 177.584 -0.247 0.000 1.059 93 A CA -0.723 51.042 52.037 -0.452 0.000 0.710 93 A CB 1.139 19.479 19.000 -1.100 0.000 1.288 93 A HN 1.068 nan 8.150 nan 0.000 0.408 94 R N 1.251 121.619 120.500 -0.220 0.000 2.254 94 R HA 0.299 4.639 4.340 0.000 0.000 0.318 94 R C -1.012 175.264 176.300 -0.040 0.000 1.031 94 R CA -0.336 55.668 56.100 -0.160 0.000 0.905 94 R CB 0.561 30.617 30.300 -0.406 0.000 1.050 94 R HN 0.809 nan 8.270 nan 0.000 0.456 95 D N 3.950 124.415 120.400 0.108 0.000 2.390 95 D HA 0.067 4.707 4.640 0.000 0.000 0.249 95 D C 0.368 176.766 176.300 0.163 0.000 1.144 95 D CA -0.156 53.951 54.000 0.179 0.000 0.880 95 D CB 0.646 41.557 40.800 0.185 0.000 1.182 95 D HN 0.383 nan 8.370 nan 0.000 0.451 96 I N 2.797 123.421 120.570 0.091 0.000 2.932 96 I HA 0.041 4.211 4.170 0.000 0.000 0.295 96 I C 1.812 178.015 176.117 0.143 0.000 1.227 96 I CA -0.091 61.272 61.300 0.104 0.000 1.429 96 I CB 0.270 38.289 38.000 0.032 0.000 1.339 96 I HN 0.487 nan 8.210 nan 0.000 0.589 97 G N 4.899 113.808 108.800 0.182 0.000 2.751 97 G HA2 0.086 4.046 3.960 0.000 0.000 0.142 97 G HA3 0.086 4.046 3.960 0.000 0.000 0.142 97 G C -0.017 174.864 174.900 -0.031 0.000 1.783 97 G CA -0.130 44.986 45.100 0.026 0.000 1.018 97 G HN 0.549 nan 8.290 nan 0.000 0.474 98 L N -0.106 121.083 121.223 -0.057 0.000 2.679 98 L HA 0.441 4.782 4.340 0.000 0.000 0.238 98 L C 1.517 178.369 176.870 -0.030 0.000 1.330 98 L CA -0.386 54.425 54.840 -0.049 0.000 0.935 98 L CB 0.671 42.687 42.059 -0.071 0.000 1.243 98 L HN 0.183 nan 8.230 nan 0.000 0.484 99 K N 0.749 121.142 120.400 -0.011 0.000 2.015 99 K HA -0.042 4.278 4.320 0.000 0.000 0.216 99 K C -1.185 175.407 176.600 -0.013 0.000 1.052 99 K CA 1.113 57.397 56.287 -0.005 0.000 0.937 99 K CB -1.673 30.826 32.500 -0.001 0.000 0.719 99 K HN 0.453 nan 8.250 nan 0.000 0.446 100 P HA -0.039 nan 4.420 nan 0.000 0.266 100 P C -0.008 177.217 177.300 -0.125 0.000 1.193 100 P CA 0.523 63.437 63.100 -0.310 0.000 0.770 100 P CB 0.400 31.659 31.700 -0.735 0.000 0.836 101 D N -0.104 120.215 120.400 -0.135 0.000 2.932 101 D HA -0.013 4.627 4.640 0.000 0.000 0.294 101 D C -0.256 175.953 176.300 -0.152 0.000 1.119 101 D CA 0.661 54.582 54.000 -0.132 0.000 0.980 101 D CB -0.706 39.970 40.800 -0.206 0.000 1.361 101 D HN 0.342 nan 8.370 nan 0.000 0.466 102 Y N -0.182 120.073 120.300 -0.075 0.000 2.330 102 Y HA 0.453 5.003 4.550 0.000 0.000 0.336 102 Y C -0.396 175.497 175.900 -0.013 0.000 1.036 102 Y CA -1.018 57.076 58.100 -0.010 0.000 1.125 102 Y CB 1.083 39.437 38.460 -0.177 0.000 1.194 102 Y HN -0.102 nan 8.280 nan 0.000 0.469 103 W N 1.051 122.372 121.300 0.035 0.000 2.647 103 W HA 0.681 5.341 4.660 0.000 0.000 0.353 103 W C 0.376 176.939 176.519 0.072 0.000 1.080 103 W CA -1.363 55.991 57.345 0.016 0.000 1.208 103 W CB 0.797 30.203 29.460 -0.090 0.000 1.396 103 W HN 0.638 nan 8.180 nan 0.000 0.573 104 G N 0.426 109.436 108.800 0.351 0.000 2.580 104 G HA2 0.188 4.148 3.960 0.000 0.000 0.278 104 G HA3 0.188 4.148 3.960 0.000 0.000 0.278 104 G C 0.198 175.330 174.900 0.386 0.000 1.212 104 G CA -0.416 44.855 45.100 0.285 0.000 0.939 104 G HN 0.413 nan 8.290 nan 0.000 0.513 105 Q N -0.225 119.737 119.800 0.270 0.000 2.415 105 Q HA 0.205 4.545 4.340 0.000 0.000 0.206 105 Q C 1.234 177.393 176.000 0.264 0.000 0.946 105 Q CA 0.704 56.661 55.803 0.257 0.000 0.951 105 Q CB -0.024 28.800 28.738 0.143 0.000 1.026 105 Q HN 1.141 nan 8.270 nan 0.000 0.510 106 G N 0.350 109.291 108.800 0.234 0.000 2.712 106 G HA2 0.073 4.033 3.960 0.000 0.000 0.686 106 G HA3 0.073 4.033 3.960 0.000 0.000 0.686 106 G C -1.002 173.882 174.900 -0.028 0.000 1.321 106 G CA -0.531 44.493 45.100 -0.126 0.000 0.813 106 G HN 0.448 nan 8.290 nan 0.000 0.599 107 A N 1.203 124.001 122.820 -0.037 0.000 2.414 107 A HA 0.719 5.039 4.320 0.000 0.000 0.286 107 A C -0.150 177.454 177.584 0.032 0.000 1.073 107 A CA -0.380 51.674 52.037 0.029 0.000 0.727 107 A CB 1.455 20.508 19.000 0.089 0.000 1.215 107 A HN 1.711 nan 8.150 nan 0.000 0.430 108 L N 3.539 124.765 121.223 0.005 0.000 2.361 108 L HA 0.479 4.819 4.340 0.000 0.000 0.278 108 L C -1.018 175.878 176.870 0.042 0.000 1.113 108 L CA -0.211 54.639 54.840 0.017 0.000 0.849 108 L CB 1.010 43.053 42.059 -0.026 0.000 1.155 108 L HN 0.469 nan 8.230 nan 0.000 0.452 109 V N 4.182 124.154 119.914 0.097 0.000 2.444 109 V HA 0.351 4.471 4.120 0.000 0.000 0.294 109 V C -0.117 176.036 176.094 0.099 0.000 1.022 109 V CA -0.403 61.938 62.300 0.068 0.000 0.850 109 V CB 2.206 34.026 31.823 -0.004 0.000 0.992 109 V HN 0.778 nan 8.190 nan 0.000 0.426 110 T N 4.636 119.241 114.554 0.084 0.000 2.770 110 T HA 0.374 4.724 4.350 0.000 0.000 0.283 110 T C -0.147 174.628 174.700 0.125 0.000 0.988 110 T CA -0.343 61.824 62.100 0.112 0.000 0.957 110 T CB 1.482 70.417 68.868 0.111 0.000 0.930 110 T HN 0.282 nan 8.240 nan 0.000 0.443 111 V N 3.872 123.861 119.914 0.123 0.000 2.267 111 V HA 0.450 4.570 4.120 0.000 0.000 0.254 111 V C 0.380 176.547 176.094 0.122 0.000 1.144 111 V CA -0.131 62.234 62.300 0.107 0.000 0.992 111 V CB 0.058 31.939 31.823 0.097 0.000 1.199 111 V HN 0.901 nan 8.190 nan 0.000 0.493 112 S N 2.652 118.435 115.700 0.138 0.000 2.541 112 S HA 0.407 4.877 4.470 0.000 0.000 0.280 112 S C 0.570 175.215 174.600 0.075 0.000 1.112 112 S CA -0.483 57.799 58.200 0.137 0.000 0.925 112 S CB 2.215 65.573 63.200 0.262 0.000 1.067 112 S HN 0.479 nan 8.310 nan 0.000 0.479 113 S N 2.441 118.159 115.700 0.029 0.000 2.763 113 S HA 0.432 4.902 4.470 0.000 0.000 0.237 113 S C 0.484 175.050 174.600 -0.057 0.000 0.966 113 S CA -0.012 58.185 58.200 -0.006 0.000 1.017 113 S CB -0.460 62.736 63.200 -0.007 0.000 0.780 113 S HN 0.791 nan 8.310 nan 0.000 0.476 114 A N 1.710 124.467 122.820 -0.105 0.000 2.261 114 A HA 0.803 5.123 4.320 0.000 0.000 0.323 114 A C 0.393 177.836 177.584 -0.235 0.000 1.107 114 A CA -0.660 51.221 52.037 -0.261 0.000 0.883 114 A CB 0.713 19.378 19.000 -0.558 0.000 1.251 114 A HN 0.408 nan 8.150 nan 0.000 0.502 115 S N -0.609 114.920 115.700 -0.285 0.000 2.638 115 S HA 0.641 5.111 4.470 0.000 0.000 0.298 115 S C 0.242 174.761 174.600 -0.135 0.000 1.111 115 S CA 0.128 58.239 58.200 -0.147 0.000 1.027 115 S CB 1.104 64.245 63.200 -0.097 0.000 1.064 115 S HN 1.482 nan 8.310 nan 0.000 0.525 116 T N -0.393 114.190 114.554 0.049 0.000 2.813 116 T HA 0.507 4.857 4.350 0.000 0.000 0.297 116 T C -0.406 174.347 174.700 0.088 0.000 1.036 116 T CA -0.442 61.769 62.100 0.185 0.000 1.044 116 T CB 0.425 69.407 68.868 0.191 0.000 0.993 116 T HN 0.729 nan 8.240 nan 0.000 0.535 117 K N 0.231 120.700 120.400 0.114 0.000 2.562 117 K HA 0.473 4.793 4.320 0.000 0.000 0.267 117 K C -0.262 176.313 176.600 -0.042 0.000 0.938 117 K CA -0.558 55.753 56.287 0.041 0.000 0.840 117 K CB 2.056 34.599 32.500 0.072 0.000 1.390 117 K HN 1.018 nan 8.250 nan 0.000 0.428 118 G N 2.479 111.245 108.800 -0.057 0.000 2.420 118 G HA2 0.484 4.444 3.960 0.000 0.000 0.284 118 G HA3 0.484 4.444 3.960 0.000 0.000 0.284 118 G C -2.615 172.287 174.900 0.004 0.000 1.177 118 G CA -1.057 43.980 45.100 -0.105 0.000 0.841 118 G HN 0.224 nan 8.290 nan 0.000 0.527 119 P HA 0.305 nan 4.420 nan 0.000 0.285 119 P C -0.499 176.790 177.300 -0.018 0.000 1.259 119 P CA -0.401 62.753 63.100 0.090 0.000 0.794 119 P CB 1.570 33.279 31.700 0.016 0.000 0.940 120 S N 1.606 117.291 115.700 -0.024 0.000 2.438 120 S HA 0.337 4.807 4.470 0.000 0.000 0.293 120 S C -0.021 174.234 174.600 -0.575 0.000 1.141 120 S CA -0.562 57.470 58.200 -0.280 0.000 1.080 120 S CB 0.322 63.426 63.200 -0.160 0.000 0.978 120 S HN 0.138 nan 8.310 nan 0.000 0.479 121 V N 5.299 124.831 119.914 -0.636 0.000 2.370 121 V HA 0.502 4.622 4.120 0.000 0.000 0.279 121 V C -0.739 174.960 176.094 -0.659 0.000 1.029 121 V CA -0.405 61.602 62.300 -0.487 0.000 0.870 121 V CB 0.089 31.768 31.823 -0.240 0.000 0.984 121 V HN 0.732 nan 8.190 nan 0.000 0.451 122 F N 5.493 125.466 119.950 0.038 0.000 2.546 122 F HA 0.671 5.198 4.527 0.000 0.000 0.320 122 F C -2.405 173.423 175.800 0.047 0.000 1.076 122 F CA -2.850 55.173 58.000 0.039 0.000 0.928 122 F CB 1.812 40.837 39.000 0.042 0.000 1.189 122 F HN 0.292 nan 8.300 nan 0.000 0.465 123 P HA 0.295 nan 4.420 nan 0.000 0.282 123 P C -1.177 176.216 177.300 0.156 0.000 1.249 123 P CA -0.395 62.803 63.100 0.162 0.000 0.806 123 P CB 0.908 32.686 31.700 0.130 0.000 0.984 124 L N 1.960 123.273 121.223 0.149 0.000 2.324 124 L HA 0.548 4.888 4.340 0.000 0.000 0.274 124 L C 0.401 177.332 176.870 0.100 0.000 1.012 124 L CA -1.008 53.901 54.840 0.116 0.000 0.859 124 L CB 0.091 42.220 42.059 0.117 0.000 1.224 124 L HN 0.385 nan 8.230 nan 0.000 0.429 125 A N 5.572 128.439 122.820 0.078 0.000 2.286 125 A HA 0.846 5.166 4.320 0.000 0.000 0.286 125 A C -1.845 175.763 177.584 0.039 0.000 1.097 125 A CA -0.824 51.252 52.037 0.065 0.000 0.821 125 A CB 0.054 19.093 19.000 0.064 0.000 1.076 125 A HN 0.554 nan 8.150 nan 0.000 0.490 126 P HA 0.277 nan 4.420 nan 0.000 0.321 126 P C 0.283 177.592 177.300 0.014 0.000 1.338 126 P CA 0.521 63.626 63.100 0.009 0.000 0.764 126 P CB 0.220 31.921 31.700 0.002 0.000 1.641 127 S N -3.553 112.153 115.700 0.010 0.000 2.873 127 S HA 0.608 5.078 4.470 0.000 0.000 0.303 127 S C -0.723 173.883 174.600 0.010 0.000 1.222 127 S CA -0.648 57.558 58.200 0.011 0.000 0.923 127 S CB 0.578 63.782 63.200 0.007 0.000 1.286 127 S HN 0.221 nan 8.310 nan 0.000 0.571 132 S N -0.204 115.496 115.700 0.001 0.000 2.622 132 S HA 0.346 4.816 4.470 0.000 0.000 0.236 132 S C 1.379 175.981 174.600 0.005 0.000 0.956 132 S CA 0.359 58.560 58.200 0.003 0.000 0.971 132 S CB -0.635 62.568 63.200 0.005 0.000 0.782 132 S HN 0.882 nan 8.310 nan 0.000 0.468 133 G N -0.679 108.123 108.800 0.003 0.000 3.519 133 G HA2 0.516 4.476 3.960 0.000 0.000 0.269 133 G HA3 0.516 4.476 3.960 0.000 0.000 0.269 133 G C 0.581 175.483 174.900 0.003 0.000 1.028 133 G CA 0.199 45.302 45.100 0.004 0.000 0.809 133 G HN 0.523 nan 8.290 nan 0.000 0.521 134 G N 0.285 109.085 108.800 0.001 0.000 2.543 134 G HA2 0.451 4.411 3.960 0.000 0.000 0.202 134 G HA3 0.451 4.411 3.960 0.000 0.000 0.202 134 G C 0.134 175.032 174.900 -0.003 0.000 1.897 134 G CA 0.683 45.783 45.100 -0.001 0.000 0.726 134 G HN 0.620 nan 8.290 nan 0.000 0.804 135 T N -1.559 112.990 114.554 -0.008 0.000 2.863 135 T HA 0.773 5.124 4.350 0.000 0.000 0.285 135 T C -0.587 174.099 174.700 -0.023 0.000 1.009 135 T CA -0.053 62.038 62.100 -0.016 0.000 0.989 135 T CB 2.097 70.953 68.868 -0.020 0.000 1.004 135 T HN 1.098 nan 8.240 nan 0.000 0.455 136 A N 1.443 124.241 122.820 -0.037 0.000 2.401 136 A HA 0.956 5.277 4.320 0.000 0.000 0.310 136 A C -0.353 177.183 177.584 -0.081 0.000 1.075 136 A CA -0.967 51.043 52.037 -0.046 0.000 0.746 136 A CB 1.411 20.390 19.000 -0.035 0.000 1.277 136 A HN 1.541 nan 8.150 nan 0.000 0.425 137 A N 1.092 123.869 122.820 -0.071 0.000 2.331 137 A HA 0.776 5.096 4.320 0.000 0.000 0.320 137 A C -0.514 177.021 177.584 -0.081 0.000 1.138 137 A CA -0.410 51.573 52.037 -0.090 0.000 0.790 137 A CB 0.417 19.387 19.000 -0.051 0.000 1.206 137 A HN 1.863 nan 8.150 nan 0.000 0.470 138 L N 0.229 121.375 121.223 -0.128 0.000 2.194 138 L HA 1.122 5.462 4.340 0.000 0.000 0.248 138 L C 0.282 177.160 176.870 0.013 0.000 1.071 138 L CA -0.199 54.606 54.840 -0.057 0.000 0.901 138 L CB 0.933 42.937 42.059 -0.091 0.000 1.497 138 L HN 1.492 nan 8.230 nan 0.000 0.442 139 G N -1.958 106.960 108.800 0.197 0.000 2.327 139 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 139 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 139 G C -1.762 173.367 174.900 0.382 0.000 1.290 139 G CA -0.105 45.252 45.100 0.429 0.000 0.857 139 G HN 0.886 nan 8.290 nan 0.000 0.520 140 c N -1.109 117.700 118.600 0.349 0.000 2.822 140 c HA 0.898 5.468 4.570 0.000 0.000 0.341 140 c C -0.694 173.514 174.090 0.197 0.000 1.301 140 c CA -0.550 55.895 56.329 0.193 0.000 1.706 140 c CB 1.356 43.895 42.510 0.048 0.000 2.178 140 c HN 0.924 nan 8.230 nan 0.000 0.481 141 L N 1.677 123.012 121.223 0.187 0.000 2.471 141 L HA 0.588 4.928 4.340 0.000 0.000 0.263 141 L C -0.917 176.090 176.870 0.228 0.000 0.985 141 L CA 0.050 55.026 54.840 0.227 0.000 0.868 141 L CB 1.074 43.294 42.059 0.269 0.000 1.203 141 L HN 0.508 nan 8.230 nan 0.000 0.429 142 V N 5.093 125.126 119.914 0.198 0.000 2.353 142 V HA 0.432 4.552 4.120 0.000 0.000 0.264 142 V C 0.200 176.500 176.094 0.343 0.000 1.049 142 V CA -0.375 62.043 62.300 0.196 0.000 0.896 142 V CB 0.732 32.632 31.823 0.128 0.000 1.025 142 V HN 0.750 nan 8.190 nan 0.000 0.475 143 K N 3.581 124.186 120.400 0.341 0.000 2.371 143 K HA 0.426 4.747 4.320 0.000 0.000 0.251 143 K C -1.112 175.675 176.600 0.312 0.000 0.934 143 K CA -0.584 55.909 56.287 0.343 0.000 0.798 143 K CB 1.344 34.073 32.500 0.382 0.000 1.204 143 K HN 0.635 nan 8.250 nan 0.000 0.427 144 D N 2.626 123.143 120.400 0.195 0.000 3.515 144 D HA -0.201 4.439 4.640 0.000 0.000 0.247 144 D C -1.316 175.108 176.300 0.206 0.000 1.084 144 D CA 1.451 55.527 54.000 0.126 0.000 1.030 144 D CB -1.088 39.792 40.800 0.133 0.000 0.946 144 D HN 0.571 nan 8.370 nan 0.000 0.420 145 Y N -1.121 119.289 120.300 0.182 0.000 2.728 145 Y HA 0.832 5.382 4.550 0.000 0.000 0.330 145 Y C -1.350 174.773 175.900 0.372 0.000 1.234 145 Y CA -1.602 56.620 58.100 0.204 0.000 1.070 145 Y CB 1.567 40.158 38.460 0.219 0.000 1.300 145 Y HN 0.045 nan 8.280 nan 0.000 0.467 146 F N 1.010 121.261 119.950 0.501 0.000 2.686 146 F HA 0.545 5.072 4.527 0.000 0.000 0.315 146 F C -3.076 173.031 175.800 0.512 0.000 1.088 146 F CA -1.441 56.817 58.000 0.430 0.000 1.034 146 F CB 1.929 41.002 39.000 0.121 0.000 1.280 146 F HN 0.394 nan 8.300 nan 0.000 0.463 147 P HA 0.305 nan 4.420 nan 0.000 0.346 147 P C -0.988 176.387 177.300 0.125 0.000 1.306 147 P CA -0.223 62.736 63.100 -0.235 0.000 0.778 147 P CB 0.697 32.194 31.700 -0.338 0.000 1.710 148 E N -0.038 120.113 120.200 -0.081 0.000 2.374 148 E HA 0.308 4.658 4.350 0.000 0.000 0.260 148 E C -2.008 174.478 176.600 -0.190 0.000 1.101 148 E CA -1.011 55.305 56.400 -0.139 0.000 0.907 148 E CB -0.405 29.138 29.700 -0.262 0.000 1.014 148 E HN 0.328 nan 8.360 nan 0.000 0.427 149 P HA 0.349 nan 4.420 nan 0.000 0.310 149 P C -1.159 175.927 177.300 -0.357 0.000 1.292 149 P CA -0.756 62.212 63.100 -0.221 0.000 0.861 149 P CB 1.071 32.681 31.700 -0.150 0.000 1.337 150 V N -3.383 116.359 119.914 -0.285 0.000 2.443 150 V HA 0.436 4.556 4.120 0.000 0.000 0.272 150 V C -0.130 175.867 176.094 -0.162 0.000 1.002 150 V CA -0.703 61.415 62.300 -0.302 0.000 0.840 150 V CB -0.142 31.399 31.823 -0.471 0.000 1.042 150 V HN 0.625 nan 8.190 nan 0.000 0.446 151 T N 1.365 115.844 114.554 -0.124 0.000 2.761 151 T HA 0.507 4.858 4.350 0.000 0.000 0.287 151 T C 0.049 174.707 174.700 -0.070 0.000 0.931 151 T CA -0.174 61.882 62.100 -0.074 0.000 1.164 151 T CB 0.710 69.544 68.868 -0.057 0.000 0.876 151 T HN 0.636 nan 8.240 nan 0.000 0.534 152 V N 4.390 124.276 119.914 -0.047 0.000 2.472 152 V HA 0.692 4.812 4.120 0.000 0.000 0.290 152 V C 0.537 176.612 176.094 -0.031 0.000 1.037 152 V CA -0.636 61.624 62.300 -0.067 0.000 0.908 152 V CB 1.388 33.188 31.823 -0.037 0.000 0.985 152 V HN 1.222 nan 8.190 nan 0.000 0.454 153 S N 2.819 118.459 115.700 -0.099 0.000 2.704 153 S HA 0.804 5.274 4.470 0.000 0.000 0.296 153 S C -1.752 172.772 174.600 -0.126 0.000 1.138 153 S CA -0.853 57.346 58.200 -0.002 0.000 0.875 153 S CB 1.800 65.008 63.200 0.012 0.000 1.151 153 S HN 0.504 nan 8.310 nan 0.000 0.500 154 W N 0.646 121.961 121.300 0.027 0.000 2.739 154 W HA 0.556 5.216 4.660 0.000 0.000 0.331 154 W C -0.227 176.321 176.519 0.048 0.000 1.049 154 W CA -0.232 57.145 57.345 0.053 0.000 1.234 154 W CB 0.979 30.484 29.460 0.075 0.000 1.404 154 W HN 0.846 nan 8.180 nan 0.000 0.477 155 N N 1.648 120.495 118.700 0.245 0.000 2.721 155 N HA -0.244 4.496 4.740 0.000 0.000 0.249 155 N C 0.188 175.745 175.510 0.079 0.000 1.072 155 N CA 1.717 54.853 53.050 0.144 0.000 0.710 155 N CB -1.657 36.922 38.487 0.153 0.000 0.993 155 N HN 0.515 nan 8.380 nan 0.000 0.547 156 S N -3.176 112.552 115.700 0.047 0.000 3.586 156 S HA -0.120 4.350 4.470 0.000 0.000 0.309 156 S C 1.291 175.914 174.600 0.038 0.000 1.195 156 S CA 1.644 59.859 58.200 0.024 0.000 0.895 156 S CB -1.550 61.658 63.200 0.013 0.000 0.983 156 S HN 1.693 nan 8.310 nan 0.000 0.563 157 G N -0.286 108.555 108.800 0.069 0.000 2.176 157 G HA2 -0.063 3.897 3.960 0.000 0.000 0.232 157 G HA3 -0.063 3.897 3.960 0.000 0.000 0.232 157 G C 0.516 175.460 174.900 0.073 0.000 0.986 157 G CA 0.571 45.712 45.100 0.070 0.000 0.643 157 G HN 1.833 nan 8.290 nan 0.000 0.522 158 A N -0.273 122.594 122.820 0.078 0.000 2.310 158 A HA 0.710 5.030 4.320 0.000 0.000 0.230 158 A C 0.548 178.179 177.584 0.079 0.000 1.294 158 A CA 1.076 53.151 52.037 0.062 0.000 0.898 158 A CB -0.041 18.986 19.000 0.045 0.000 0.917 158 A HN 1.318 nan 8.150 nan 0.000 0.491 159 L N -0.480 120.810 121.223 0.111 0.000 2.661 159 L HA 0.320 4.660 4.340 0.000 0.000 0.263 159 L C 0.646 177.565 176.870 0.082 0.000 0.956 159 L CA 0.132 55.035 54.840 0.104 0.000 0.918 159 L CB 1.657 43.816 42.059 0.166 0.000 1.280 159 L HN 0.357 nan 8.230 nan 0.000 0.416 160 T N -1.788 112.780 114.554 0.024 0.000 3.182 160 T HA 0.168 4.518 4.350 0.000 0.000 0.244 160 T C 0.762 175.426 174.700 -0.060 0.000 0.981 160 T CA -0.004 62.093 62.100 -0.004 0.000 1.182 160 T CB 0.074 68.940 68.868 -0.003 0.000 1.043 160 T HN 0.378 nan 8.240 nan 0.000 0.424 161 S N 1.379 117.045 115.700 -0.055 0.000 2.546 161 S HA 0.449 4.919 4.470 0.000 0.000 0.290 161 S C 1.449 175.988 174.600 -0.102 0.000 1.262 161 S CA 0.689 58.843 58.200 -0.075 0.000 1.083 161 S CB 0.001 63.172 63.200 -0.048 0.000 0.859 161 S HN 1.143 nan 8.310 nan 0.000 0.495 162 G N 2.355 111.076 108.800 -0.132 0.000 2.238 162 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 162 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 162 G C 0.109 174.906 174.900 -0.172 0.000 0.996 162 G CA -0.229 44.796 45.100 -0.124 0.000 0.632 162 G HN 0.704 nan 8.290 nan 0.000 0.503 163 V N 1.099 120.869 119.914 -0.240 0.000 2.637 163 V HA 0.483 4.603 4.120 0.000 0.000 0.296 163 V C 0.383 176.269 176.094 -0.346 0.000 1.046 163 V CA 0.340 62.502 62.300 -0.230 0.000 1.066 163 V CB 1.118 32.867 31.823 -0.123 0.000 0.968 163 V HN 0.419 nan 8.190 nan 0.000 0.483 164 H N 1.183 120.166 119.070 -0.145 0.000 2.607 164 H HA 0.290 4.846 4.556 0.000 0.000 0.248 164 H C -0.156 174.971 175.328 -0.335 0.000 1.355 164 H CA -0.304 55.565 56.048 -0.299 0.000 1.524 164 H CB 0.887 30.402 29.762 -0.412 0.000 1.563 164 H HN 0.648 nan 8.280 nan 0.000 0.509 165 T N 3.524 118.018 114.554 -0.101 0.000 2.752 165 T HA 0.123 4.473 4.350 0.000 0.000 0.295 165 T C 0.194 174.850 174.700 -0.072 0.000 0.923 165 T CA -0.092 62.013 62.100 0.008 0.000 1.112 165 T CB -0.220 68.684 68.868 0.061 0.000 0.884 165 T HN 0.206 nan 8.240 nan 0.000 0.525 166 F N 4.220 124.240 119.950 0.116 0.000 2.410 166 F HA 0.354 4.881 4.527 0.000 0.000 0.334 166 F C -1.515 174.328 175.800 0.072 0.000 1.134 166 F CA -2.381 55.674 58.000 0.092 0.000 1.227 166 F CB -0.098 38.955 39.000 0.087 0.000 1.194 166 F HN 0.352 nan 8.300 nan 0.000 0.571 167 P HA 0.154 nan 4.420 nan 0.000 0.269 167 P C -0.943 176.443 177.300 0.143 0.000 1.209 167 P CA -0.310 62.873 63.100 0.138 0.000 0.776 167 P CB 0.443 32.209 31.700 0.110 0.000 0.876 168 A N 2.734 125.602 122.820 0.080 0.000 2.445 168 A HA 0.353 4.673 4.320 0.000 0.000 0.242 168 A C -0.118 177.520 177.584 0.090 0.000 1.075 168 A CA -0.103 51.986 52.037 0.085 0.000 0.777 168 A CB -0.085 18.896 19.000 -0.032 0.000 1.013 168 A HN 0.381 nan 8.150 nan 0.000 0.493 169 V N 2.577 122.573 119.914 0.137 0.000 2.513 169 V HA 0.346 4.466 4.120 0.000 0.000 0.299 169 V C -0.236 175.983 176.094 0.208 0.000 1.035 169 V CA -0.724 61.658 62.300 0.136 0.000 0.889 169 V CB 1.291 33.165 31.823 0.086 0.000 0.988 169 V HN 0.766 nan 8.190 nan 0.000 0.440 170 L N 5.385 126.731 121.223 0.204 0.000 2.295 170 L HA 0.391 4.731 4.340 0.000 0.000 0.288 170 L C 0.474 177.368 176.870 0.039 0.000 1.079 170 L CA 0.508 55.439 54.840 0.151 0.000 0.830 170 L CB 0.381 42.543 42.059 0.171 0.000 1.200 170 L HN 0.770 nan 8.230 nan 0.000 0.438 171 Q N 1.869 121.663 119.800 -0.010 0.000 2.544 171 Q HA 0.152 4.492 4.340 0.000 0.000 0.194 171 Q C 1.152 177.136 176.000 -0.027 0.000 1.104 171 Q CA 0.380 56.174 55.803 -0.015 0.000 1.131 171 Q CB 0.258 28.982 28.738 -0.023 0.000 1.210 171 Q HN 0.772 nan 8.270 nan 0.000 0.639 172 S N -1.060 114.627 115.700 -0.021 0.000 2.527 172 S HA -0.063 4.407 4.470 0.000 0.000 0.222 172 S C 1.394 175.974 174.600 -0.034 0.000 0.985 172 S CA 0.578 58.764 58.200 -0.022 0.000 0.921 172 S CB -0.065 63.126 63.200 -0.015 0.000 0.772 172 S HN 0.561 nan 8.310 nan 0.000 0.529 173 S N 0.338 116.012 115.700 -0.043 0.000 2.614 173 S HA 0.517 4.987 4.470 0.000 0.000 0.230 173 S C 1.505 176.056 174.600 -0.081 0.000 0.952 173 S CA 0.085 58.253 58.200 -0.053 0.000 0.949 173 S CB -0.502 62.673 63.200 -0.041 0.000 0.786 173 S HN 1.083 nan 8.310 nan 0.000 0.478 174 G N 1.082 109.828 108.800 -0.090 0.000 2.196 174 G HA2 -0.261 3.699 3.960 0.000 0.000 0.268 174 G HA3 -0.261 3.699 3.960 0.000 0.000 0.268 174 G C -0.010 174.803 174.900 -0.145 0.000 0.975 174 G CA 0.675 45.706 45.100 -0.115 0.000 0.648 174 G HN 0.569 nan 8.290 nan 0.000 0.538 175 L N -0.362 120.772 121.223 -0.148 0.000 2.343 175 L HA 0.613 4.953 4.340 0.000 0.000 0.275 175 L C 0.756 177.446 176.870 -0.301 0.000 1.056 175 L CA -1.271 53.475 54.840 -0.157 0.000 0.804 175 L CB 0.847 42.867 42.059 -0.066 0.000 1.203 175 L HN 0.049 nan 8.230 nan 0.000 0.440 176 Y N 0.703 120.809 120.300 -0.324 0.000 2.340 176 Y HA 0.474 5.025 4.550 0.000 0.000 0.327 176 Y C 0.628 176.172 175.900 -0.594 0.000 1.321 176 Y CA -0.510 57.274 58.100 -0.526 0.000 1.433 176 Y CB 1.417 39.425 38.460 -0.752 0.000 1.373 176 Y HN 0.496 nan 8.280 nan 0.000 0.538 177 S N 0.741 116.405 115.700 -0.059 0.000 2.579 177 S HA 0.633 5.103 4.470 0.000 0.000 0.290 177 S C -2.125 172.625 174.600 0.249 0.000 1.123 177 S CA -0.762 57.536 58.200 0.164 0.000 0.894 177 S CB 0.091 63.365 63.200 0.123 0.000 1.095 177 S HN 0.667 nan 8.310 nan 0.000 0.450 178 L N 1.340 122.762 121.223 0.332 0.000 2.409 178 L HA 1.010 5.351 4.340 0.000 0.000 0.255 178 L C -0.433 176.583 176.870 0.244 0.000 1.027 178 L CA -0.517 54.481 54.840 0.263 0.000 0.834 178 L CB 1.533 43.755 42.059 0.272 0.000 1.426 178 L HN 0.437 nan 8.230 nan 0.000 0.411 179 S N -0.143 115.714 115.700 0.262 0.000 2.689 179 S HA 0.856 5.326 4.470 0.000 0.000 0.306 179 S C -0.743 174.114 174.600 0.429 0.000 1.104 179 S CA -0.669 57.700 58.200 0.281 0.000 0.973 179 S CB 1.615 64.907 63.200 0.153 0.000 1.121 179 S HN 0.846 nan 8.310 nan 0.000 0.523 180 S N 1.132 117.072 115.700 0.400 0.000 2.720 180 S HA 0.595 5.065 4.470 0.000 0.000 0.278 180 S C -0.676 174.206 174.600 0.469 0.000 1.172 180 S CA -0.623 57.838 58.200 0.436 0.000 1.019 180 S CB 0.242 63.683 63.200 0.400 0.000 1.049 180 S HN 0.795 nan 8.310 nan 0.000 0.483 181 V N 2.608 122.736 119.914 0.356 0.000 3.229 181 V HA 1.064 5.184 4.120 0.000 0.000 0.310 181 V C -0.370 175.676 176.094 -0.079 0.000 1.206 181 V CA -0.597 61.814 62.300 0.185 0.000 1.051 181 V CB 1.463 33.409 31.823 0.205 0.000 1.183 181 V HN 0.909 nan 8.190 nan 0.000 0.466 182 V N 0.155 119.933 119.914 -0.226 0.000 3.177 182 V HA 0.654 4.774 4.120 0.000 0.000 0.287 182 V C -0.641 175.288 176.094 -0.275 0.000 1.465 182 V CA 0.413 62.495 62.300 -0.364 0.000 1.020 182 V CB 2.570 33.901 31.823 -0.820 0.000 1.152 182 V HN 1.586 nan 8.190 nan 0.000 0.448 183 T N 2.355 116.789 114.554 -0.199 0.000 2.779 183 T HA 0.834 5.184 4.350 0.000 0.000 0.280 183 T C -0.556 174.054 174.700 -0.150 0.000 0.987 183 T CA -0.209 61.803 62.100 -0.145 0.000 0.966 183 T CB 1.233 70.060 68.868 -0.069 0.000 0.933 183 T HN 1.683 nan 8.240 nan 0.000 0.442 184 V N -0.356 119.469 119.914 -0.148 0.000 3.078 184 V HA 0.818 4.939 4.120 0.000 0.000 0.311 184 V C -3.212 172.863 176.094 -0.033 0.000 1.138 184 V CA -3.355 58.895 62.300 -0.082 0.000 1.007 184 V CB 1.672 33.427 31.823 -0.113 0.000 1.045 184 V HN 0.618 nan 8.190 nan 0.000 0.432 185 P HA 0.208 nan 4.420 nan 0.000 0.271 185 P C 0.883 178.198 177.300 0.026 0.000 1.233 185 P CA 0.274 63.383 63.100 0.016 0.000 0.764 185 P CB 0.957 32.674 31.700 0.027 0.000 0.825 186 S N 0.989 116.697 115.700 0.013 0.000 2.547 186 S HA -0.111 4.359 4.470 0.000 0.000 0.235 186 S C 1.348 175.965 174.600 0.028 0.000 0.980 186 S CA 0.839 59.050 58.200 0.018 0.000 0.941 186 S CB -0.940 62.264 63.200 0.007 0.000 0.763 186 S HN 0.460 nan 8.310 nan 0.000 0.532 187 S N 1.090 116.807 115.700 0.028 0.000 2.671 187 S HA 0.206 4.676 4.470 0.000 0.000 0.220 187 S C 0.952 175.575 174.600 0.038 0.000 0.951 187 S CA 0.082 58.299 58.200 0.028 0.000 0.932 187 S CB -0.406 62.806 63.200 0.020 0.000 0.777 187 S HN 0.698 nan 8.310 nan 0.000 0.508 188 S N -0.196 115.539 115.700 0.058 0.000 3.082 188 S HA 0.366 4.836 4.470 0.000 0.000 0.253 188 S C 0.430 175.104 174.600 0.123 0.000 0.961 188 S CA -0.541 57.705 58.200 0.076 0.000 1.129 188 S CB -0.684 62.566 63.200 0.083 0.000 1.083 188 S HN 0.391 nan 8.310 nan 0.000 0.605 189 L N 1.401 122.687 121.223 0.105 0.000 2.627 189 L HA 0.414 4.754 4.340 0.000 0.000 0.232 189 L C 1.668 178.601 176.870 0.104 0.000 1.150 189 L CA 0.640 55.557 54.840 0.128 0.000 0.917 189 L CB 0.116 42.222 42.059 0.079 0.000 1.104 189 L HN 0.653 nan 8.230 nan 0.000 0.445 190 G N -1.587 107.260 108.800 0.078 0.000 3.314 190 G HA2 -0.007 3.953 3.960 0.000 0.000 0.230 190 G HA3 -0.007 3.953 3.960 0.000 0.000 0.230 190 G C 0.922 175.845 174.900 0.038 0.000 1.058 190 G CA 0.645 45.779 45.100 0.055 0.000 0.926 190 G HN 0.277 nan 8.290 nan 0.000 0.564 191 T N -2.805 111.769 114.554 0.033 0.000 3.091 191 T HA 0.428 4.778 4.350 0.000 0.000 0.277 191 T C 0.234 174.922 174.700 -0.021 0.000 0.996 191 T CA -0.207 61.898 62.100 0.008 0.000 0.897 191 T CB 0.983 69.855 68.868 0.008 0.000 1.109 191 T HN 0.017 nan 8.240 nan 0.000 0.534 192 Q N 0.973 120.753 119.800 -0.033 0.000 2.423 192 Q HA 0.559 4.899 4.340 0.000 0.000 0.278 192 Q C -1.238 174.626 176.000 -0.226 0.000 1.097 192 Q CA -0.311 55.396 55.803 -0.161 0.000 0.809 192 Q CB 2.639 31.234 28.738 -0.239 0.000 1.391 192 Q HN 0.206 nan 8.270 nan 0.000 0.428 193 T N 1.783 116.131 114.554 -0.343 0.000 2.829 193 T HA 0.652 5.002 4.350 0.000 0.000 0.280 193 T C -1.107 173.357 174.700 -0.392 0.000 0.999 193 T CA -0.312 61.651 62.100 -0.228 0.000 0.983 193 T CB 0.394 69.210 68.868 -0.087 0.000 0.968 193 T HN 0.242 nan 8.240 nan 0.000 0.446 194 Y N 1.746 122.134 120.300 0.146 0.000 2.446 194 Y HA 0.695 5.245 4.550 0.000 0.000 0.345 194 Y C -0.001 176.038 175.900 0.232 0.000 0.984 194 Y CA -1.228 57.030 58.100 0.264 0.000 1.058 194 Y CB 1.383 40.058 38.460 0.358 0.000 1.220 194 Y HN 0.437 nan 8.280 nan 0.000 0.455 195 I N 2.336 123.113 120.570 0.345 0.000 2.499 195 I HA 0.274 4.444 4.170 0.000 0.000 0.288 195 I C -1.040 174.885 176.117 -0.319 0.000 1.048 195 I CA -0.690 60.631 61.300 0.036 0.000 1.062 195 I CB 1.814 39.821 38.000 0.013 0.000 1.238 195 I HN 0.592 nan 8.210 nan 0.000 0.426 196 c N 5.789 124.093 118.600 -0.492 0.000 2.256 196 c HA 0.320 4.890 4.570 0.000 0.000 0.333 196 c C 0.401 174.225 174.090 -0.443 0.000 1.183 196 c CA -0.496 55.359 56.329 -0.791 0.000 1.692 196 c CB -1.401 40.750 42.510 -0.599 0.000 2.274 196 c HN 0.752 nan 8.230 nan 0.000 0.509 197 N N 4.441 122.885 118.700 -0.426 0.000 2.918 197 N HA 0.292 5.033 4.740 0.000 0.000 0.247 197 N C -0.465 174.931 175.510 -0.191 0.000 1.117 197 N CA -0.450 52.461 53.050 -0.232 0.000 1.005 197 N CB 0.871 39.263 38.487 -0.158 0.000 1.297 197 N HN 0.486 nan 8.380 nan 0.000 0.513 198 V N 1.544 121.355 119.914 -0.172 0.000 2.775 198 V HA 0.225 4.345 4.120 0.000 0.000 0.299 198 V C 0.477 176.512 176.094 -0.098 0.000 1.062 198 V CA -0.371 61.848 62.300 -0.135 0.000 1.063 198 V CB 1.162 32.907 31.823 -0.129 0.000 0.994 198 V HN 0.632 nan 8.190 nan 0.000 0.483 199 N N 1.414 120.061 118.700 -0.088 0.000 2.751 199 N HA 0.071 4.811 4.740 0.000 0.000 0.238 199 N C -0.881 174.598 175.510 -0.052 0.000 1.351 199 N CA -0.427 52.589 53.050 -0.057 0.000 0.751 199 N CB 0.391 38.845 38.487 -0.055 0.000 1.342 199 N HN 0.795 nan 8.380 nan 0.000 0.540 200 H N 3.254 122.247 119.070 -0.128 0.000 3.109 200 H HA 0.204 4.760 4.556 0.000 0.000 0.266 200 H C 0.779 176.071 175.328 -0.059 0.000 1.334 200 H CA 0.394 56.368 56.048 -0.123 0.000 1.456 200 H CB 0.621 30.295 29.762 -0.147 0.000 1.587 200 H HN 0.422 nan 8.280 nan 0.000 0.500 201 K N 3.694 124.104 120.400 0.018 0.000 2.097 201 K HA -0.045 4.275 4.320 0.000 0.000 0.205 201 K C -0.912 175.761 176.600 0.122 0.000 1.050 201 K CA 0.831 57.149 56.287 0.051 0.000 0.938 201 K CB -0.429 32.066 32.500 -0.009 0.000 0.718 201 K HN 0.448 nan 8.250 nan 0.000 0.442 202 P HA -0.122 nan 4.420 nan 0.000 0.226 202 P C 0.518 177.964 177.300 0.242 0.000 1.146 202 P CA 1.293 64.512 63.100 0.198 0.000 0.773 202 P CB 0.101 31.937 31.700 0.226 0.000 0.772 203 S N -2.988 112.878 115.700 0.277 0.000 2.941 203 S HA 0.184 4.654 4.470 0.000 0.000 0.251 203 S C 0.269 174.899 174.600 0.049 0.000 1.029 203 S CA -0.586 57.663 58.200 0.082 0.000 1.062 203 S CB -1.038 62.097 63.200 -0.108 0.000 0.977 203 S HN -0.123 nan 8.310 nan 0.000 0.552 204 N N 1.641 120.385 118.700 0.073 0.000 2.707 204 N HA -0.125 4.615 4.740 0.000 0.000 0.253 204 N C -0.880 174.641 175.510 0.018 0.000 0.998 204 N CA 1.477 54.550 53.050 0.038 0.000 0.751 204 N CB -1.834 36.666 38.487 0.021 0.000 0.920 204 N HN 0.624 nan 8.380 nan 0.000 0.539 205 T N 0.653 115.224 114.554 0.028 0.000 2.795 205 T HA 0.444 4.794 4.350 0.000 0.000 0.282 205 T C 0.640 175.337 174.700 -0.005 0.000 0.980 205 T CA -0.495 61.603 62.100 -0.003 0.000 1.012 205 T CB 1.814 70.667 68.868 -0.026 0.000 0.936 205 T HN 0.026 nan 8.240 nan 0.000 0.457 206 K N 2.824 123.209 120.400 -0.026 0.000 2.895 206 K HA 0.357 4.677 4.320 0.000 0.000 0.191 206 K C -0.954 175.615 176.600 -0.052 0.000 1.117 206 K CA -0.382 55.882 56.287 -0.037 0.000 0.988 206 K CB 1.350 33.832 32.500 -0.029 0.000 1.181 206 K HN 0.332 nan 8.250 nan 0.000 0.598 207 V N 1.129 121.002 119.914 -0.069 0.000 2.732 207 V HA 0.224 4.345 4.120 0.000 0.000 0.297 207 V C -0.100 175.938 176.094 -0.095 0.000 1.060 207 V CA -0.220 62.031 62.300 -0.082 0.000 1.038 207 V CB 1.322 33.085 31.823 -0.100 0.000 1.003 207 V HN 0.454 nan 8.190 nan 0.000 0.481 208 D N 2.425 122.773 120.400 -0.087 0.000 2.620 208 D HA 0.545 5.185 4.640 0.000 0.000 0.252 208 D C -0.543 175.707 176.300 -0.084 0.000 1.207 208 D CA -0.492 53.451 54.000 -0.095 0.000 0.884 208 D CB 1.838 42.596 40.800 -0.070 0.000 1.262 208 D HN 0.427 nan 8.370 nan 0.000 0.552 209 K N 0.942 121.280 120.400 -0.104 0.000 2.267 209 K HA 0.504 4.824 4.320 0.000 0.000 0.246 209 K C -0.827 175.750 176.600 -0.038 0.000 0.954 209 K CA -0.779 55.467 56.287 -0.067 0.000 0.824 209 K CB 1.780 34.236 32.500 -0.073 0.000 1.167 209 K HN 0.071 nan 8.250 nan 0.000 0.431 210 K N 1.572 121.981 120.400 0.014 0.000 2.185 210 K HA 0.616 4.936 4.320 0.000 0.000 0.269 210 K C -1.318 175.347 176.600 0.109 0.000 0.987 210 K CA -0.685 55.641 56.287 0.065 0.000 0.865 210 K CB 1.410 33.945 32.500 0.060 0.000 1.090 210 K HN 0.675 nan 8.250 nan 0.000 0.450 211 A N 4.076 127.009 122.820 0.187 0.000 2.260 211 A HA 0.357 4.677 4.320 0.000 0.000 0.314 211 A C -0.889 176.814 177.584 0.198 0.000 1.257 211 A CA -0.344 51.819 52.037 0.210 0.000 0.871 211 A CB 0.568 19.750 19.000 0.305 0.000 1.166 211 A HN 0.857 nan 8.150 nan 0.000 0.522 212 E N 2.919 123.203 120.200 0.140 0.000 2.335 212 E HA 0.504 4.854 4.350 0.000 0.000 0.280 212 E C -2.866 173.788 176.600 0.089 0.000 0.918 212 E CA -1.765 54.707 56.400 0.120 0.000 0.765 212 E CB 2.038 31.798 29.700 0.100 0.000 1.218 212 E HN 0.473 nan 8.360 nan 0.000 0.425 213 P HA 0.099 nan 4.420 nan 0.000 0.270 213 P C -0.420 176.910 177.300 0.050 0.000 1.223 213 P CA -0.375 62.760 63.100 0.058 0.000 0.785 213 P CB 0.678 32.410 31.700 0.053 0.000 0.923 214 K N 0.271 120.696 120.400 0.041 0.000 2.617 214 K HA 0.323 4.643 4.320 0.000 0.000 0.298 214 K C -0.002 176.616 176.600 0.030 0.000 0.984 214 K CA -0.399 55.909 56.287 0.036 0.000 1.299 214 K CB -0.318 32.202 32.500 0.033 0.000 1.608 214 K HN 0.449 nan 8.250 nan 0.000 0.730 215 S N -0.046 115.669 115.700 0.025 0.000 3.866 215 S HA -0.180 4.290 4.470 0.000 0.000 0.427 215 S C -0.218 174.395 174.600 0.022 0.000 0.891 215 S CA 0.606 58.819 58.200 0.021 0.000 1.275 215 S CB -1.991 61.221 63.200 0.020 0.000 0.872 215 S HN 0.777 nan 8.310 nan 0.000 0.562 216 C N 0.000 119.313 119.300 0.022 0.000 2.653 216 C HA 0.000 4.460 4.460 0.000 0.000 0.325 216 C CA 0.000 59.031 59.018 0.021 0.000 1.963 216 C CB 0.000 27.751 27.740 0.018 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568