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 3k2u_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIN GTYIHWVRQA PGKGLEWVGG DATA SEQUENCE IPAGGATYYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcAKWWAWPF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 0.000 176.582 176.600 -0.031 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 2 V N 3.425 123.269 119.914 -0.117 0.000 2.555 2 V HA 0.276 4.389 4.120 -0.011 0.000 0.286 2 V C -0.089 175.810 176.094 -0.324 0.000 1.044 2 V CA 0.456 62.619 62.300 -0.229 0.000 1.026 2 V CB 1.181 32.720 31.823 -0.474 0.000 0.981 2 V HN 0.518 nan 8.190 nan 0.000 0.480 3 Q N 4.630 124.351 119.800 -0.131 0.000 2.391 3 Q HA 0.543 4.877 4.340 -0.011 0.000 0.279 3 Q C -1.987 174.126 176.000 0.187 0.000 1.028 3 Q CA -0.918 54.893 55.803 0.013 0.000 0.836 3 Q CB 2.916 31.704 28.738 0.083 0.000 1.414 3 Q HN 0.367 nan 8.270 nan 0.000 0.397 4 L N 2.145 123.564 121.223 0.326 0.000 2.406 4 L HA 0.563 4.896 4.340 -0.011 0.000 0.272 4 L C -0.952 176.047 176.870 0.216 0.000 0.980 4 L CA -0.649 54.356 54.840 0.275 0.000 0.831 4 L CB 1.956 44.210 42.059 0.325 0.000 1.253 4 L HN 0.441 nan 8.230 nan 0.000 0.406 5 V N 2.583 122.583 119.914 0.145 0.000 2.376 5 V HA 0.425 4.539 4.120 -0.011 0.000 0.287 5 V C -0.029 176.140 176.094 0.125 0.000 1.015 5 V CA -0.882 61.497 62.300 0.131 0.000 0.834 5 V CB 1.847 33.732 31.823 0.103 0.000 1.001 5 V HN 0.663 nan 8.190 nan 0.000 0.428 6 E N 2.688 122.982 120.200 0.158 0.000 2.318 6 E HA 0.779 5.123 4.350 -0.011 0.000 0.265 6 E C 0.085 176.772 176.600 0.145 0.000 1.069 6 E CA -0.239 56.283 56.400 0.204 0.000 0.893 6 E CB 1.501 31.371 29.700 0.283 0.000 1.076 6 E HN 0.917 nan 8.360 nan 0.000 0.414 7 S N -0.787 114.995 115.700 0.135 0.000 2.636 7 S HA 0.676 5.140 4.470 -0.011 0.000 0.268 7 S C 0.595 175.218 174.600 0.039 0.000 1.159 7 S CA -0.501 57.743 58.200 0.073 0.000 0.815 7 S CB 1.286 64.525 63.200 0.065 0.000 1.130 7 S HN 1.004 nan 8.310 nan 0.000 0.471 8 G N -0.224 108.577 108.800 0.003 0.000 2.234 8 G HA2 -0.003 3.951 3.960 -0.011 0.000 0.235 8 G HA3 -0.003 3.951 3.960 -0.011 0.000 0.235 8 G C 0.760 175.615 174.900 -0.076 0.000 0.997 8 G CA 0.216 45.295 45.100 -0.035 0.000 0.623 8 G HN 1.769 nan 8.290 nan 0.000 0.514 9 G N 0.189 108.945 108.800 -0.073 0.000 2.491 9 G HA2 0.656 4.609 3.960 -0.011 0.000 0.238 9 G HA3 0.656 4.609 3.960 -0.011 0.000 0.238 9 G C 0.637 175.494 174.900 -0.071 0.000 1.277 9 G CA 1.245 46.288 45.100 -0.096 0.000 0.851 9 G HN 1.719 nan 8.290 nan 0.000 0.573 10 G N -0.213 108.544 108.800 -0.071 0.000 2.356 10 G HA2 0.454 4.407 3.960 -0.011 0.000 0.281 10 G HA3 0.454 4.407 3.960 -0.011 0.000 0.281 10 G C -1.635 173.251 174.900 -0.023 0.000 1.246 10 G CA -0.700 44.372 45.100 -0.047 0.000 0.889 10 G HN 1.039 nan 8.290 nan 0.000 0.486 11 L N 1.157 122.387 121.223 0.011 0.000 2.305 11 L HA 0.751 5.085 4.340 -0.011 0.000 0.281 11 L C 0.167 177.065 176.870 0.048 0.000 1.085 11 L CA -0.757 54.122 54.840 0.065 0.000 0.813 11 L CB 1.017 43.160 42.059 0.140 0.000 1.157 11 L HN 1.146 nan 8.230 nan 0.000 0.436 12 V N 2.219 122.164 119.914 0.053 0.000 2.932 12 V HA 0.533 4.646 4.120 -0.011 0.000 0.307 12 V C -0.486 175.636 176.094 0.047 0.000 1.147 12 V CA -0.989 61.328 62.300 0.029 0.000 0.951 12 V CB 1.401 33.218 31.823 -0.011 0.000 1.031 12 V HN 0.786 nan 8.190 nan 0.000 0.426 13 Q N 2.217 122.040 119.800 0.037 0.000 2.368 13 Q HA 0.399 4.732 4.340 -0.011 0.000 0.237 13 Q C -2.459 173.559 176.000 0.031 0.000 0.987 13 Q CA -1.623 54.203 55.803 0.037 0.000 0.896 13 Q CB 1.189 29.942 28.738 0.025 0.000 1.241 13 Q HN 0.553 nan 8.270 nan 0.000 0.485 14 P HA -0.062 nan 4.420 nan 0.000 0.263 14 P C 0.343 177.657 177.300 0.023 0.000 1.195 14 P CA 1.182 64.301 63.100 0.033 0.000 0.762 14 P CB 0.339 32.057 31.700 0.031 0.000 0.799 15 G N 2.105 110.921 108.800 0.026 0.000 2.258 15 G HA2 -0.173 3.781 3.960 -0.011 0.000 0.233 15 G HA3 -0.173 3.781 3.960 -0.011 0.000 0.233 15 G C 0.713 175.621 174.900 0.012 0.000 1.006 15 G CA -0.139 44.972 45.100 0.019 0.000 0.620 15 G HN 0.861 nan 8.290 nan 0.000 0.511 16 G N -0.160 108.645 108.800 0.009 0.000 2.611 16 G HA2 0.544 4.497 3.960 -0.011 0.000 0.273 16 G HA3 0.544 4.497 3.960 -0.011 0.000 0.273 16 G C 0.075 174.964 174.900 -0.018 0.000 1.305 16 G CA 0.916 46.013 45.100 -0.005 0.000 1.010 16 G HN 1.102 nan 8.290 nan 0.000 0.509 17 S N -1.485 114.191 115.700 -0.040 0.000 2.570 17 S HA 0.695 5.159 4.470 -0.011 0.000 0.286 17 S C -1.223 173.315 174.600 -0.103 0.000 1.099 17 S CA -0.402 57.754 58.200 -0.073 0.000 0.913 17 S CB 1.910 65.071 63.200 -0.066 0.000 1.085 17 S HN 0.644 nan 8.310 nan 0.000 0.480 18 L N 1.543 122.668 121.223 -0.162 0.000 2.506 18 L HA 0.639 4.973 4.340 -0.011 0.000 0.257 18 L C -1.281 175.438 176.870 -0.252 0.000 0.964 18 L CA -0.328 54.398 54.840 -0.189 0.000 0.836 18 L CB 2.029 43.960 42.059 -0.213 0.000 1.384 18 L HN 0.738 nan 8.230 nan 0.000 0.410 19 R N 3.762 124.135 120.500 -0.211 0.000 2.476 19 R HA 0.742 5.075 4.340 -0.011 0.000 0.305 19 R C -1.770 174.422 176.300 -0.179 0.000 0.965 19 R CA -0.598 55.375 56.100 -0.211 0.000 0.867 19 R CB 1.125 31.342 30.300 -0.138 0.000 1.176 19 R HN 0.714 nan 8.270 nan 0.000 0.447 20 L N 2.359 123.418 121.223 -0.274 0.000 2.343 20 L HA 0.522 4.856 4.340 -0.011 0.000 0.275 20 L C -0.122 176.770 176.870 0.037 0.000 1.056 20 L CA -0.787 53.923 54.840 -0.216 0.000 0.804 20 L CB 2.014 43.743 42.059 -0.550 0.000 1.203 20 L HN 0.594 nan 8.230 nan 0.000 0.440 21 S N 0.472 116.277 115.700 0.176 0.000 2.532 21 S HA 0.434 4.898 4.470 -0.011 0.000 0.301 21 S C -0.956 173.805 174.600 0.268 0.000 1.083 21 S CA -0.563 57.756 58.200 0.200 0.000 1.025 21 S CB 1.882 65.178 63.200 0.159 0.000 1.056 21 S HN 0.699 nan 8.310 nan 0.000 0.494 22 c N 3.597 122.267 118.600 0.117 0.000 2.534 22 c HA 0.768 5.331 4.570 -0.011 0.000 0.309 22 c C 0.197 174.240 174.090 -0.078 0.000 1.072 22 c CA -0.539 55.811 56.329 0.035 0.000 1.441 22 c CB -1.488 40.918 42.510 -0.174 0.000 1.906 22 c HN 0.945 nan 8.230 nan 0.000 0.429 23 A N 4.627 127.432 122.820 -0.025 0.000 2.320 23 A HA 0.772 5.086 4.320 -0.011 0.000 0.287 23 A C 0.338 177.917 177.584 -0.009 0.000 1.181 23 A CA 0.157 52.170 52.037 -0.041 0.000 0.831 23 A CB 0.501 19.499 19.000 -0.004 0.000 1.102 23 A HN 1.592 nan 8.150 nan 0.000 0.513 24 A N 2.317 125.101 122.820 -0.061 0.000 2.306 24 A HA 0.831 5.144 4.320 -0.011 0.000 0.330 24 A C 0.159 177.715 177.584 -0.046 0.000 1.146 24 A CA -0.421 51.602 52.037 -0.025 0.000 0.827 24 A CB 1.014 19.878 19.000 -0.226 0.000 1.178 24 A HN 0.938 nan 8.150 nan 0.000 0.490 25 S N -1.039 114.706 115.700 0.075 0.000 2.546 25 S HA 0.689 5.153 4.470 -0.011 0.000 0.274 25 S C 0.620 175.321 174.600 0.168 0.000 1.121 25 S CA 0.278 58.512 58.200 0.057 0.000 0.887 25 S CB 1.759 64.989 63.200 0.049 0.000 1.094 25 S HN 2.373 nan 8.310 nan 0.000 0.474 26 G N 1.174 110.045 108.800 0.118 0.000 2.258 26 G HA2 -0.184 3.770 3.960 -0.011 0.000 0.233 26 G HA3 -0.184 3.770 3.960 -0.011 0.000 0.233 26 G C -0.217 174.835 174.900 0.254 0.000 1.006 26 G CA 0.609 45.798 45.100 0.149 0.000 0.620 26 G HN 1.337 nan 8.290 nan 0.000 0.511 27 F N -0.252 119.662 119.950 -0.061 0.000 2.715 27 F HA 0.807 5.327 4.527 -0.011 0.000 0.318 27 F C -0.297 175.461 175.800 -0.070 0.000 1.141 27 F CA -1.028 56.935 58.000 -0.061 0.000 0.950 27 F CB 0.910 39.874 39.000 -0.059 0.000 1.374 27 F HN 0.528 nan 8.300 nan 0.000 0.477 28 T N -0.017 114.359 114.554 -0.296 0.000 2.770 28 T HA 0.451 4.794 4.350 -0.011 0.000 0.283 28 T C 1.058 175.450 174.700 -0.514 0.000 0.988 28 T CA -0.193 61.655 62.100 -0.419 0.000 0.957 28 T CB 0.763 69.505 68.868 -0.210 0.000 0.930 28 T HN 1.005 nan 8.240 nan 0.000 0.443 29 I N 1.417 121.601 120.570 -0.643 0.000 2.614 29 I HA -0.099 4.064 4.170 -0.011 0.000 0.258 29 I C 2.295 178.247 176.117 -0.275 0.000 1.189 29 I CA 0.931 61.971 61.300 -0.433 0.000 1.462 29 I CB -0.544 37.242 38.000 -0.356 0.000 1.092 29 I HN 0.734 nan 8.210 nan 0.000 0.442 30 N N 2.446 120.992 118.700 -0.255 0.000 2.060 30 N HA -0.196 4.537 4.740 -0.011 0.000 0.195 30 N C 1.739 177.070 175.510 -0.297 0.000 1.028 30 N CA 2.026 54.944 53.050 -0.220 0.000 0.861 30 N CB -0.268 38.113 38.487 -0.175 0.000 1.029 30 N HN 0.569 nan 8.380 nan 0.000 0.428 31 G N -0.420 108.158 108.800 -0.370 0.000 3.383 31 G HA2 0.115 4.068 3.960 -0.011 0.000 0.251 31 G HA3 0.115 4.068 3.960 -0.011 0.000 0.251 31 G C 0.154 174.375 174.900 -1.131 0.000 1.203 31 G CA 0.119 44.856 45.100 -0.605 0.000 0.852 31 G HN 0.367 nan 8.290 nan 0.000 0.531 32 T N -1.433 112.653 114.554 -0.779 0.000 2.812 32 T HA 0.543 4.887 4.350 -0.011 0.000 0.294 32 T C -1.572 172.961 174.700 -0.279 0.000 1.159 32 T CA -0.654 61.047 62.100 -0.666 0.000 1.008 32 T CB 1.111 69.910 68.868 -0.115 0.000 1.289 32 T HN -0.028 nan 8.240 nan 0.000 0.514 33 Y N 1.570 121.931 120.300 0.102 0.000 2.304 33 Y HA 0.588 5.131 4.550 -0.011 0.000 0.328 33 Y C 0.473 176.339 175.900 -0.057 0.000 1.123 33 Y CA -0.907 57.179 58.100 -0.024 0.000 1.218 33 Y CB 0.781 39.226 38.460 -0.025 0.000 1.207 33 Y HN 0.334 nan 8.280 nan 0.000 0.495 34 I N 4.873 125.411 120.570 -0.053 0.000 2.410 34 I HA 0.241 4.404 4.170 -0.011 0.000 0.286 34 I C -0.240 175.722 176.117 -0.258 0.000 1.009 34 I CA -0.578 60.672 61.300 -0.084 0.000 1.111 34 I CB 0.890 38.831 38.000 -0.099 0.000 1.262 34 I HN 0.660 nan 8.210 nan 0.000 0.443 35 H N 4.098 123.161 119.070 -0.011 0.000 2.676 35 H HA 0.407 4.957 4.556 -0.011 0.000 0.352 35 H C -1.350 173.806 175.328 -0.287 0.000 1.193 35 H CA -0.380 55.683 56.048 0.024 0.000 1.243 35 H CB 2.116 32.066 29.762 0.313 0.000 1.751 35 H HN 0.466 nan 8.280 nan 0.000 0.567 36 W N 0.610 122.023 121.300 0.188 0.000 2.600 36 W HA 0.483 5.137 4.660 -0.011 0.000 0.325 36 W C -0.955 175.570 176.519 0.009 0.000 1.034 36 W CA -0.543 56.856 57.345 0.091 0.000 1.226 36 W CB 1.634 31.165 29.460 0.119 0.000 1.379 36 W HN 0.106 nan 8.180 nan 0.000 0.466 37 V N 4.510 124.549 119.914 0.208 0.000 2.525 37 V HA 0.525 4.638 4.120 -0.011 0.000 0.299 37 V C -0.146 176.040 176.094 0.154 0.000 1.034 37 V CA -1.278 61.098 62.300 0.126 0.000 0.863 37 V CB 1.408 33.228 31.823 -0.006 0.000 0.999 37 V HN 0.590 nan 8.190 nan 0.000 0.423 38 R N 3.431 123.902 120.500 -0.049 0.000 2.668 38 R HA 0.810 5.143 4.340 -0.011 0.000 0.279 38 R C -0.759 175.483 176.300 -0.096 0.000 0.976 38 R CA -0.867 55.028 56.100 -0.342 0.000 0.978 38 R CB 2.064 31.837 30.300 -0.877 0.000 1.133 38 R HN 0.660 nan 8.270 nan 0.000 0.484 39 Q N 1.761 121.491 119.800 -0.117 0.000 2.337 39 Q HA 0.405 4.739 4.340 -0.011 0.000 0.260 39 Q C -1.424 174.565 176.000 -0.017 0.000 0.982 39 Q CA -0.492 55.321 55.803 0.018 0.000 0.734 39 Q CB 2.025 30.866 28.738 0.172 0.000 1.272 39 Q HN 0.857 nan 8.270 nan 0.000 0.461 40 A N 4.704 127.524 122.820 0.000 0.000 2.407 40 A HA 0.486 4.799 4.320 -0.011 0.000 0.248 40 A C -2.274 175.332 177.584 0.037 0.000 1.082 40 A CA -1.146 50.905 52.037 0.023 0.000 0.785 40 A CB -0.141 18.880 19.000 0.035 0.000 1.020 40 A HN 0.597 nan 8.150 nan 0.000 0.489 41 P HA 0.080 nan 4.420 nan 0.000 0.255 41 P C 1.044 178.373 177.300 0.048 0.000 1.161 41 P CA 2.245 65.374 63.100 0.049 0.000 0.768 41 P CB 0.133 31.871 31.700 0.063 0.000 0.746 42 G N 1.816 110.642 108.800 0.044 0.000 2.175 42 G HA2 -0.264 3.689 3.960 -0.011 0.000 0.265 42 G HA3 -0.264 3.689 3.960 -0.011 0.000 0.265 42 G C 0.420 175.342 174.900 0.037 0.000 0.979 42 G CA 0.251 45.375 45.100 0.039 0.000 0.663 42 G HN 0.460 nan 8.290 nan 0.000 0.533 43 K N 0.051 120.475 120.400 0.040 0.000 2.416 43 K HA 0.692 5.006 4.320 -0.011 0.000 0.244 43 K C 1.184 177.809 176.600 0.042 0.000 1.044 43 K CA 0.017 56.328 56.287 0.039 0.000 0.972 43 K CB 0.395 32.919 32.500 0.040 0.000 1.286 43 K HN 0.261 nan 8.250 nan 0.000 0.500 44 G N -0.021 108.805 108.800 0.045 0.000 2.510 44 G HA2 0.465 4.418 3.960 -0.011 0.000 0.280 44 G HA3 0.465 4.418 3.960 -0.011 0.000 0.280 44 G C -0.500 174.443 174.900 0.072 0.000 1.386 44 G CA -0.682 44.448 45.100 0.050 0.000 1.047 44 G HN 0.280 nan 8.290 nan 0.000 0.527 45 L N 0.009 121.286 121.223 0.089 0.000 2.312 45 L HA 0.478 4.812 4.340 -0.011 0.000 0.281 45 L C 0.151 177.108 176.870 0.145 0.000 1.070 45 L CA -0.279 54.644 54.840 0.139 0.000 0.805 45 L CB 1.519 43.678 42.059 0.167 0.000 1.174 45 L HN 0.475 nan 8.230 nan 0.000 0.434 46 E N 2.610 122.896 120.200 0.142 0.000 2.265 46 E HA 0.098 4.441 4.350 -0.011 0.000 0.262 46 E C -1.562 175.145 176.600 0.179 0.000 0.889 46 E CA -0.800 55.690 56.400 0.150 0.000 0.789 46 E CB 1.412 31.167 29.700 0.091 0.000 1.221 46 E HN 0.492 nan 8.360 nan 0.000 0.414 47 W N 5.712 127.034 121.300 0.036 0.000 2.295 47 W HA 0.046 4.700 4.660 -0.011 0.000 0.335 47 W C -0.094 176.483 176.519 0.097 0.000 1.351 47 W CA 0.178 57.535 57.345 0.021 0.000 1.273 47 W CB 0.716 30.186 29.460 0.017 0.000 1.214 47 W HN 0.376 nan 8.180 nan 0.000 0.563 48 V N 5.427 125.040 119.914 -0.502 0.000 2.490 48 V HA 0.525 4.638 4.120 -0.011 0.000 0.238 48 V C 1.150 176.727 176.094 -0.861 0.000 1.056 48 V CA 1.227 63.293 62.300 -0.389 0.000 1.075 48 V CB -0.615 31.260 31.823 0.087 0.000 0.746 48 V HN 0.840 nan 8.190 nan 0.000 0.479 49 G N -2.011 106.248 108.800 -0.901 0.000 2.342 49 G HA2 0.579 4.533 3.960 -0.011 0.000 0.297 49 G HA3 0.579 4.533 3.960 -0.011 0.000 0.297 49 G C -0.839 174.139 174.900 0.129 0.000 1.313 49 G CA 0.163 44.847 45.100 -0.694 0.000 0.830 49 G HN 0.717 nan 8.290 nan 0.000 0.506 50 G N -1.510 107.467 108.800 0.295 0.000 2.619 50 G HA2 0.797 4.750 3.960 -0.011 0.000 0.305 50 G HA3 0.797 4.750 3.960 -0.011 0.000 0.305 50 G C -1.223 173.804 174.900 0.211 0.000 1.330 50 G CA 0.265 45.513 45.100 0.246 0.000 0.789 50 G HN 1.504 nan 8.290 nan 0.000 0.487 51 I N -1.566 119.072 120.570 0.114 0.000 3.553 51 I HA 0.691 4.854 4.170 -0.011 0.000 0.310 51 I C -2.551 173.662 176.117 0.159 0.000 1.227 51 I CA -1.927 59.495 61.300 0.203 0.000 1.050 51 I CB 2.434 40.512 38.000 0.131 0.000 1.315 51 I HN 0.420 nan 8.210 nan 0.000 0.452 52 P HA 0.343 nan 4.420 nan 0.000 0.530 52 P C 0.332 177.587 177.300 -0.075 0.000 0.951 52 P CA 1.099 64.160 63.100 -0.064 0.000 2.461 52 P CB 0.792 32.438 31.700 -0.090 0.000 1.152 53 A N 0.507 123.252 122.820 -0.126 0.000 1.873 53 A HA -0.074 4.240 4.320 -0.011 0.000 0.218 53 A C 2.176 179.729 177.584 -0.052 0.000 1.193 53 A CA 2.552 54.527 52.037 -0.104 0.000 0.629 53 A CB -1.969 16.943 19.000 -0.146 0.000 0.826 53 A HN 0.241 nan 8.150 nan 0.000 0.447 54 G N -2.256 106.523 108.800 -0.035 0.000 2.880 54 G HA2 0.365 4.318 3.960 -0.011 0.000 0.209 54 G HA3 0.365 4.318 3.960 -0.011 0.000 0.209 54 G C 1.147 176.054 174.900 0.012 0.000 1.157 54 G CA 0.584 45.686 45.100 0.004 0.000 0.779 54 G HN 1.728 nan 8.290 nan 0.000 0.539 55 G N -0.769 108.036 108.800 0.008 0.000 2.221 55 G HA2 0.120 4.073 3.960 -0.011 0.000 0.265 55 G HA3 0.120 4.073 3.960 -0.011 0.000 0.265 55 G C 0.352 175.261 174.900 0.016 0.000 1.041 55 G CA 0.325 45.435 45.100 0.016 0.000 0.807 55 G HN 1.321 nan 8.290 nan 0.000 0.502 56 A N 0.112 122.948 122.820 0.027 0.000 2.309 56 A HA 0.895 5.209 4.320 -0.011 0.000 0.298 56 A C 0.626 178.147 177.584 -0.105 0.000 1.165 56 A CA 0.680 52.687 52.037 -0.049 0.000 0.821 56 A CB 0.856 19.886 19.000 0.051 0.000 1.102 56 A HN 1.497 nan 8.150 nan 0.000 0.500 57 T N -0.616 113.747 114.554 -0.317 0.000 2.924 57 T HA 0.759 5.102 4.350 -0.011 0.000 0.291 57 T C -0.990 173.336 174.700 -0.623 0.000 1.045 57 T CA -0.522 61.429 62.100 -0.250 0.000 1.015 57 T CB 1.036 69.913 68.868 0.015 0.000 1.103 57 T HN 0.458 nan 8.240 nan 0.000 0.496 58 Y N -0.470 119.712 120.300 -0.195 0.000 2.441 58 Y HA 0.597 5.140 4.550 -0.011 0.000 0.334 58 Y C -1.273 174.425 175.900 -0.338 0.000 1.061 58 Y CA -1.213 56.909 58.100 0.036 0.000 1.032 58 Y CB 1.908 40.602 38.460 0.389 0.000 1.266 58 Y HN 0.704 nan 8.280 nan 0.000 0.441 59 Y N 0.666 121.124 120.300 0.264 0.000 2.524 59 Y HA 0.757 5.300 4.550 -0.011 0.000 0.347 59 Y C 0.002 175.838 175.900 -0.106 0.000 1.005 59 Y CA -1.511 56.552 58.100 -0.062 0.000 1.025 59 Y CB 1.906 40.364 38.460 -0.004 0.000 1.275 59 Y HN 0.720 nan 8.280 nan 0.000 0.460 60 A N 1.301 123.986 122.820 -0.225 0.000 2.340 60 A HA 0.210 4.524 4.320 -0.011 0.000 0.268 60 A C 0.778 178.386 177.584 0.039 0.000 1.100 60 A CA -0.340 51.673 52.037 -0.040 0.000 0.803 60 A CB 0.250 19.163 19.000 -0.145 0.000 1.043 60 A HN 0.919 nan 8.150 nan 0.000 0.488 61 D N 1.225 121.676 120.400 0.085 0.000 2.116 61 D HA -0.172 4.461 4.640 -0.011 0.000 0.193 61 D C 2.249 178.530 176.300 -0.031 0.000 0.998 61 D CA 2.231 56.255 54.000 0.039 0.000 0.836 61 D CB -0.266 40.567 40.800 0.055 0.000 0.951 61 D HN 0.705 nan 8.370 nan 0.000 0.449 62 S N 0.030 115.704 115.700 -0.044 0.000 2.528 62 S HA -0.116 4.347 4.470 -0.011 0.000 0.244 62 S C 1.806 176.273 174.600 -0.223 0.000 0.982 62 S CA 1.212 59.353 58.200 -0.098 0.000 0.953 62 S CB -0.265 62.895 63.200 -0.067 0.000 0.754 62 S HN 0.264 nan 8.310 nan 0.000 0.529 63 V N -4.001 115.752 119.914 -0.268 0.000 3.451 63 V HA 0.416 4.529 4.120 -0.011 0.000 0.288 63 V C 0.131 176.027 176.094 -0.330 0.000 1.502 63 V CA -0.758 61.230 62.300 -0.521 0.000 1.026 63 V CB -0.490 30.838 31.823 -0.826 0.000 0.840 63 V HN 0.152 nan 8.190 nan 0.000 0.437 64 K N 2.022 122.313 120.400 -0.182 0.000 2.491 64 K HA 0.383 4.696 4.320 -0.011 0.000 0.279 64 K C 1.315 177.801 176.600 -0.190 0.000 1.026 64 K CA 1.233 57.406 56.287 -0.191 0.000 1.070 64 K CB 0.318 32.760 32.500 -0.096 0.000 0.887 64 K HN 0.799 nan 8.250 nan 0.000 0.481 65 G N 2.889 111.557 108.800 -0.219 0.000 2.213 65 G HA2 -0.298 3.656 3.960 -0.011 0.000 0.236 65 G HA3 -0.298 3.656 3.960 -0.011 0.000 0.236 65 G C 0.884 175.730 174.900 -0.090 0.000 0.991 65 G CA 0.219 45.234 45.100 -0.140 0.000 0.629 65 G HN 0.666 nan 8.290 nan 0.000 0.517 66 R N -1.385 119.066 120.500 -0.081 0.000 2.310 66 R HA 0.380 4.714 4.340 -0.011 0.000 0.199 66 R C 0.072 176.583 176.300 0.353 0.000 0.891 66 R CA 0.110 56.250 56.100 0.066 0.000 1.060 66 R CB 0.456 30.757 30.300 0.002 0.000 1.188 66 R HN 0.236 nan 8.270 nan 0.000 0.607 67 F N 0.866 120.763 119.950 -0.087 0.000 2.458 67 F HA 0.464 4.984 4.527 -0.011 0.000 0.330 67 F C 0.286 176.071 175.800 -0.025 0.000 1.082 67 F CA -1.050 56.928 58.000 -0.036 0.000 0.995 67 F CB 1.921 40.943 39.000 0.036 0.000 1.170 67 F HN -0.297 nan 8.300 nan 0.000 0.478 68 T N 3.931 118.618 114.554 0.222 0.000 2.916 68 T HA 0.682 5.025 4.350 -0.011 0.000 0.298 68 T C -0.596 174.268 174.700 0.274 0.000 1.031 68 T CA -0.437 61.806 62.100 0.239 0.000 0.993 68 T CB 1.759 70.679 68.868 0.088 0.000 1.045 68 T HN 0.275 nan 8.240 nan 0.000 0.454 69 I N 2.662 123.467 120.570 0.393 0.000 2.509 69 I HA 0.649 4.812 4.170 -0.011 0.000 0.293 69 I C 0.167 176.431 176.117 0.245 0.000 1.020 69 I CA -0.452 61.013 61.300 0.274 0.000 1.088 69 I CB 2.074 40.213 38.000 0.231 0.000 1.267 69 I HN 0.810 nan 8.210 nan 0.000 0.430 70 S N 3.856 119.713 115.700 0.262 0.000 2.819 70 S HA 0.985 5.448 4.470 -0.011 0.000 0.299 70 S C -1.038 173.738 174.600 0.293 0.000 1.192 70 S CA -0.794 57.545 58.200 0.233 0.000 0.847 70 S CB 2.287 65.598 63.200 0.185 0.000 1.224 70 S HN 0.892 nan 8.310 nan 0.000 0.537 71 A N 0.111 123.080 122.820 0.249 0.000 2.589 71 A HA 0.703 5.017 4.320 -0.011 0.000 0.296 71 A C -2.197 175.501 177.584 0.190 0.000 1.062 71 A CA -0.478 51.679 52.037 0.199 0.000 0.686 71 A CB 1.653 20.691 19.000 0.063 0.000 1.282 71 A HN 0.746 nan 8.150 nan 0.000 0.404 72 D N 1.712 122.226 120.400 0.190 0.000 2.414 72 D HA 0.387 5.021 4.640 -0.011 0.000 0.232 72 D C 1.247 177.563 176.300 0.028 0.000 1.070 72 D CA 0.466 54.550 54.000 0.139 0.000 0.839 72 D CB 1.551 42.484 40.800 0.223 0.000 1.079 72 D HN 0.576 nan 8.370 nan 0.000 0.521 73 T N -0.423 114.129 114.554 -0.004 0.000 3.118 73 T HA -0.087 4.256 4.350 -0.011 0.000 0.260 73 T C 1.541 176.212 174.700 -0.048 0.000 1.139 73 T CA 0.830 62.899 62.100 -0.051 0.000 1.085 73 T CB -0.046 68.786 68.868 -0.060 0.000 0.934 73 T HN 0.234 nan 8.240 nan 0.000 0.518 74 S N 0.650 116.339 115.700 -0.018 0.000 2.524 74 S HA 0.232 4.695 4.470 -0.011 0.000 0.216 74 S C 1.592 176.182 174.600 -0.017 0.000 0.987 74 S CA -0.333 57.856 58.200 -0.018 0.000 0.909 74 S CB -0.136 63.062 63.200 -0.004 0.000 0.781 74 S HN 0.529 nan 8.310 nan 0.000 0.521 75 K N 0.700 121.094 120.400 -0.010 0.000 2.402 75 K HA 0.282 4.595 4.320 -0.011 0.000 0.204 75 K C -0.055 176.509 176.600 -0.060 0.000 1.056 75 K CA -0.006 56.274 56.287 -0.011 0.000 1.069 75 K CB 0.120 32.645 32.500 0.041 0.000 0.888 75 K HN 0.300 nan 8.250 nan 0.000 0.546 76 N N 1.813 120.456 118.700 -0.095 0.000 2.725 76 N HA -0.146 4.587 4.740 -0.011 0.000 0.251 76 N C -1.651 173.750 175.510 -0.182 0.000 1.031 76 N CA 1.032 53.980 53.050 -0.171 0.000 0.720 76 N CB -0.829 37.541 38.487 -0.194 0.000 0.930 76 N HN 0.069 nan 8.380 nan 0.000 0.543 77 T N -0.413 114.039 114.554 -0.170 0.000 2.893 77 T HA 0.829 5.173 4.350 -0.011 0.000 0.293 77 T C -0.138 174.322 174.700 -0.400 0.000 1.027 77 T CA -0.006 61.930 62.100 -0.274 0.000 0.988 77 T CB 1.871 70.567 68.868 -0.287 0.000 1.043 77 T HN 0.393 nan 8.240 nan 0.000 0.461 78 A N 1.963 124.532 122.820 -0.418 0.000 2.313 78 A HA 0.959 5.273 4.320 -0.011 0.000 0.323 78 A C -1.748 175.619 177.584 -0.361 0.000 1.133 78 A CA -0.663 51.224 52.037 -0.250 0.000 0.847 78 A CB 0.919 19.889 19.000 -0.049 0.000 1.308 78 A HN 0.790 nan 8.150 nan 0.000 0.475 79 Y N -1.520 118.997 120.300 0.361 0.000 2.571 79 Y HA 0.573 5.117 4.550 -0.011 0.000 0.341 79 Y C -0.824 175.140 175.900 0.107 0.000 1.076 79 Y CA -0.780 57.466 58.100 0.244 0.000 1.029 79 Y CB 2.225 40.734 38.460 0.082 0.000 1.308 79 Y HN 0.556 nan 8.280 nan 0.000 0.461 80 L N 3.056 124.180 121.223 -0.165 0.000 2.442 80 L HA 0.541 4.875 4.340 -0.011 0.000 0.261 80 L C -0.963 175.641 176.870 -0.443 0.000 1.000 80 L CA -0.667 53.849 54.840 -0.540 0.000 0.882 80 L CB 1.151 42.310 42.059 -1.499 0.000 1.207 80 L HN 0.684 nan 8.230 nan 0.000 0.443 81 Q N 4.396 124.047 119.800 -0.250 0.000 2.293 81 Q HA 0.797 5.131 4.340 -0.011 0.000 0.251 81 Q C -1.695 174.085 176.000 -0.366 0.000 0.930 81 Q CA 0.162 55.819 55.803 -0.244 0.000 0.893 81 Q CB 1.113 29.780 28.738 -0.118 0.000 1.215 81 Q HN 0.743 nan 8.270 nan 0.000 0.425 82 L N 3.791 125.064 121.223 0.084 0.000 2.949 82 L HA 0.365 4.699 4.340 -0.011 0.000 0.258 82 L C -0.777 176.143 176.870 0.083 0.000 0.941 82 L CA -0.443 54.461 54.840 0.106 0.000 1.053 82 L CB 1.605 43.693 42.059 0.048 0.000 1.550 82 L HN 0.684 nan 8.230 nan 0.000 0.493 83 R N 0.981 121.537 120.500 0.093 0.000 2.549 83 R HA 0.633 4.966 4.340 -0.011 0.000 0.259 83 R C 1.159 177.507 176.300 0.079 0.000 1.095 83 R CA 0.040 56.181 56.100 0.068 0.000 1.148 83 R CB 0.799 31.130 30.300 0.052 0.000 1.181 83 R HN 0.698 nan 8.270 nan 0.000 0.571 84 A N 1.126 123.986 122.820 0.067 0.000 1.933 84 A HA -0.180 4.133 4.320 -0.011 0.000 0.218 84 A C 1.560 179.194 177.584 0.084 0.000 1.175 84 A CA 1.544 53.626 52.037 0.076 0.000 0.628 84 A CB -0.441 18.597 19.000 0.064 0.000 0.814 84 A HN 0.792 nan 8.150 nan 0.000 0.444 85 E N 0.705 120.950 120.200 0.074 0.000 2.401 85 E HA -0.109 4.235 4.350 -0.011 0.000 0.199 85 E C 0.832 177.493 176.600 0.101 0.000 1.023 85 E CA 1.008 57.452 56.400 0.073 0.000 0.859 85 E CB -0.138 29.592 29.700 0.051 0.000 0.780 85 E HN 0.552 nan 8.360 nan 0.000 0.523 86 D N 0.226 120.709 120.400 0.139 0.000 2.355 86 D HA -0.018 4.616 4.640 -0.011 0.000 0.218 86 D C -0.041 176.411 176.300 0.252 0.000 1.004 86 D CA 0.428 54.566 54.000 0.230 0.000 0.880 86 D CB 0.032 41.003 40.800 0.286 0.000 0.911 86 D HN 0.064 nan 8.370 nan 0.000 0.528 87 T N 1.498 116.154 114.554 0.170 0.000 2.867 87 T HA 0.397 4.740 4.350 -0.011 0.000 0.297 87 T C 0.290 175.082 174.700 0.152 0.000 0.989 87 T CA 0.139 62.334 62.100 0.159 0.000 1.159 87 T CB 0.915 69.855 68.868 0.120 0.000 0.928 87 T HN 0.199 nan 8.240 nan 0.000 0.538 88 A N 2.949 125.879 122.820 0.183 0.000 2.441 88 A HA 0.519 4.833 4.320 -0.011 0.000 0.295 88 A C -1.287 176.360 177.584 0.105 0.000 0.992 88 A CA -0.841 51.243 52.037 0.079 0.000 0.603 88 A CB 0.506 19.468 19.000 -0.063 0.000 1.385 88 A HN 0.575 nan 8.150 nan 0.000 0.470 89 V N 1.009 120.885 119.914 -0.065 0.000 2.439 89 V HA 0.495 4.608 4.120 -0.011 0.000 0.282 89 V C -1.174 174.747 176.094 -0.289 0.000 1.039 89 V CA -0.065 62.153 62.300 -0.136 0.000 0.913 89 V CB 0.858 32.495 31.823 -0.309 0.000 0.983 89 V HN 0.645 nan 8.190 nan 0.000 0.460 90 Y N 4.607 124.786 120.300 -0.202 0.000 2.331 90 Y HA 0.578 5.121 4.550 -0.012 0.000 0.338 90 Y C -0.306 175.617 175.900 0.039 0.000 0.976 90 Y CA -0.814 57.279 58.100 -0.011 0.000 1.137 90 Y CB 0.971 39.476 38.460 0.075 0.000 1.172 90 Y HN 0.515 nan 8.280 nan 0.000 0.478 91 Y N 1.839 122.363 120.300 0.374 0.000 2.387 91 Y HA 0.545 5.089 4.550 -0.011 0.000 0.336 91 Y C 0.216 176.179 175.900 0.105 0.000 1.067 91 Y CA -1.570 56.698 58.100 0.279 0.000 1.114 91 Y CB 1.244 39.923 38.460 0.365 0.000 1.208 91 Y HN 0.665 nan 8.280 nan 0.000 0.458 92 c N 0.841 119.457 118.600 0.027 0.000 2.382 92 c HA 1.020 5.583 4.570 -0.011 0.000 0.327 92 c C -0.102 173.830 174.090 -0.263 0.000 1.250 92 c CA -0.841 55.210 56.329 -0.463 0.000 1.707 92 c CB 0.044 41.949 42.510 -1.008 0.000 2.272 92 c HN 1.016 nan 8.230 nan 0.000 0.506 93 A N 3.387 126.003 122.820 -0.340 0.000 2.539 93 A HA 0.864 5.178 4.320 -0.011 0.000 0.296 93 A C -0.618 176.995 177.584 0.049 0.000 1.073 93 A CA -0.701 51.163 52.037 -0.289 0.000 0.700 93 A CB 1.193 19.576 19.000 -1.030 0.000 1.296 93 A HN 1.044 nan 8.150 nan 0.000 0.405 94 K N 0.600 121.110 120.400 0.183 0.000 2.106 94 K HA 0.638 4.951 4.320 -0.011 0.000 0.246 94 K C -1.185 175.717 176.600 0.503 0.000 0.987 94 K CA -0.433 56.044 56.287 0.317 0.000 0.904 94 K CB 1.920 34.520 32.500 0.167 0.000 1.071 94 K HN 0.752 nan 8.250 nan 0.000 0.453 95 W N 3.245 124.746 121.300 0.336 0.000 3.439 95 W HA 0.231 4.884 4.660 -0.011 0.000 0.323 95 W C -1.443 175.373 176.519 0.495 0.000 1.174 95 W CA -1.045 56.484 57.345 0.308 0.000 1.224 95 W CB 1.113 30.672 29.460 0.164 0.000 1.348 95 W HN 0.964 nan 8.180 nan 0.000 0.498 96 W N 3.055 124.554 121.300 0.330 0.000 5.273 96 W HA -0.002 4.651 4.660 -0.011 0.000 0.154 96 W C 1.215 177.648 176.519 -0.144 0.000 2.416 96 W CA 1.148 58.619 57.345 0.211 0.000 1.787 96 W CB -0.834 28.688 29.460 0.103 0.000 0.721 96 W HN 0.454 nan 8.180 nan 0.000 1.087 97 A N 0.636 123.253 122.820 -0.338 0.000 2.019 97 A HA -0.011 4.303 4.320 -0.011 0.000 0.219 97 A C 0.526 177.414 177.584 -1.161 0.000 1.164 97 A CA 1.456 52.918 52.037 -0.958 0.000 0.644 97 A CB -0.543 17.480 19.000 -1.629 0.000 0.805 97 A HN 0.223 nan 8.150 nan 0.000 0.449 98 W N -1.633 119.480 121.300 -0.312 0.000 2.962 98 W HA 0.392 5.046 4.660 -0.011 0.000 0.341 98 W C -2.735 173.271 176.519 -0.854 0.000 1.155 98 W CA -2.392 54.690 57.345 -0.439 0.000 1.165 98 W CB 0.920 30.170 29.460 -0.350 0.000 1.435 98 W HN -0.108 nan 8.180 nan 0.000 0.546 99 P HA 0.160 nan 4.420 nan 0.000 0.231 99 P C -0.709 175.743 177.300 -1.415 0.000 1.811 99 P CA 0.066 62.591 63.100 -0.958 0.000 1.051 99 P CB -0.877 30.637 31.700 -0.311 0.000 1.951 100 F N 1.906 121.916 119.950 0.100 0.000 2.351 100 F HA 0.138 4.659 4.527 -0.010 0.000 0.362 100 F C 1.365 177.325 175.800 0.265 0.000 1.131 100 F CA -0.688 57.437 58.000 0.209 0.000 1.187 100 F CB 0.387 39.435 39.000 0.081 0.000 1.434 100 F HN 0.115 nan 8.300 nan 0.000 0.553 101 D N 0.358 120.949 120.400 0.318 0.000 2.378 101 D HA -0.130 4.504 4.640 -0.011 0.000 0.222 101 D C -0.183 176.345 176.300 0.381 0.000 0.980 101 D CA 1.011 55.181 54.000 0.283 0.000 0.907 101 D CB 0.039 41.063 40.800 0.372 0.000 0.899 101 D HN 0.396 nan 8.370 nan 0.000 0.527 102 Y N -0.869 119.605 120.300 0.289 0.000 2.424 102 Y HA 0.387 4.931 4.550 -0.010 0.000 0.323 102 Y C -2.098 173.979 175.900 0.295 0.000 1.174 102 Y CA -1.419 56.855 58.100 0.289 0.000 1.060 102 Y CB 0.886 39.402 38.460 0.093 0.000 1.314 102 Y HN -0.174 nan 8.280 nan 0.000 0.439 103 W N 3.756 124.710 121.300 -0.576 0.000 2.781 103 W HA 0.772 5.426 4.660 -0.011 0.000 0.345 103 W C 0.126 176.404 176.519 -0.402 0.000 1.085 103 W CA -1.314 55.831 57.345 -0.333 0.000 1.198 103 W CB 1.690 30.946 29.460 -0.340 0.000 1.423 103 W HN 0.822 nan 8.180 nan 0.000 0.532 104 G N 0.780 109.693 108.800 0.189 0.000 2.477 104 G HA2 0.246 4.200 3.960 -0.011 0.000 0.304 104 G HA3 0.246 4.200 3.960 -0.011 0.000 0.304 104 G C 0.283 175.356 174.900 0.289 0.000 1.175 104 G CA -0.433 44.797 45.100 0.217 0.000 0.907 104 G HN 0.388 nan 8.290 nan 0.000 0.509 105 Q N -0.108 119.831 119.800 0.232 0.000 2.508 105 Q HA 0.105 4.439 4.340 -0.011 0.000 0.214 105 Q C 1.539 177.751 176.000 0.353 0.000 0.979 105 Q CA 0.850 56.808 55.803 0.259 0.000 0.911 105 Q CB -0.635 28.196 28.738 0.155 0.000 0.969 105 Q HN 1.215 nan 8.270 nan 0.000 0.504 106 G N 0.016 109.022 108.800 0.343 0.000 2.795 106 G HA2 -0.210 3.744 3.960 -0.011 0.000 0.664 106 G HA3 -0.210 3.744 3.960 -0.011 0.000 0.664 106 G C -0.655 174.292 174.900 0.079 0.000 1.381 106 G CA -0.094 45.091 45.100 0.141 0.000 0.853 106 G HN 0.245 nan 8.290 nan 0.000 0.545 107 T N -0.718 113.865 114.554 0.049 0.000 2.971 107 T HA 0.532 4.876 4.350 -0.011 0.000 0.304 107 T C -0.624 174.094 174.700 0.031 0.000 1.038 107 T CA -0.242 61.886 62.100 0.048 0.000 1.007 107 T CB 1.212 70.124 68.868 0.073 0.000 1.055 107 T HN 1.628 nan 8.240 nan 0.000 0.451 108 L N 6.281 127.505 121.223 0.001 0.000 2.313 108 L HA 0.665 4.999 4.340 -0.011 0.000 0.282 108 L C -0.874 175.995 176.870 -0.001 0.000 1.092 108 L CA 0.046 54.890 54.840 0.006 0.000 0.831 108 L CB 0.749 42.792 42.059 -0.026 0.000 1.159 108 L HN 0.465 nan 8.230 nan 0.000 0.442 109 V N 5.139 125.076 119.914 0.039 0.000 2.334 109 V HA 0.430 4.544 4.120 -0.011 0.000 0.281 109 V C 0.059 176.174 176.094 0.036 0.000 1.016 109 V CA -0.403 61.885 62.300 -0.020 0.000 0.832 109 V CB 1.498 33.225 31.823 -0.161 0.000 0.999 109 V HN 0.894 nan 8.190 nan 0.000 0.439 110 T N 4.780 119.345 114.554 0.018 0.000 2.795 110 T HA 0.564 4.907 4.350 -0.011 0.000 0.282 110 T C -0.288 174.460 174.700 0.080 0.000 0.980 110 T CA -0.388 61.745 62.100 0.054 0.000 1.012 110 T CB 1.660 70.540 68.868 0.020 0.000 0.936 110 T HN 0.301 nan 8.240 nan 0.000 0.457 111 V N 3.904 123.882 119.914 0.106 0.000 2.349 111 V HA 0.722 4.835 4.120 -0.011 0.000 0.284 111 V C -0.061 176.108 176.094 0.126 0.000 1.014 111 V CA -0.554 61.806 62.300 0.101 0.000 0.826 111 V CB 0.500 32.375 31.823 0.087 0.000 1.009 111 V HN 1.123 nan 8.190 nan 0.000 0.431 112 S N 2.566 118.350 115.700 0.140 0.000 2.636 112 S HA 0.412 4.876 4.470 -0.011 0.000 0.268 112 S C 0.279 174.928 174.600 0.081 0.000 1.159 112 S CA -0.125 58.151 58.200 0.126 0.000 0.815 112 S CB 1.732 65.053 63.200 0.202 0.000 1.130 112 S HN 0.270 nan 8.310 nan 0.000 0.471 113 S N 0.362 116.077 115.700 0.025 0.000 2.501 113 S HA 0.444 4.907 4.470 -0.011 0.000 0.220 113 S C 1.098 175.656 174.600 -0.070 0.000 0.997 113 S CA 0.281 58.474 58.200 -0.012 0.000 0.919 113 S CB -0.459 62.727 63.200 -0.023 0.000 0.778 113 S HN 1.123 nan 8.310 nan 0.000 0.523 114 A N 1.911 124.636 122.820 -0.159 0.000 2.520 114 A HA 0.445 4.759 4.320 -0.011 0.000 0.235 114 A C 0.544 177.949 177.584 -0.299 0.000 1.065 114 A CA -0.034 51.758 52.037 -0.408 0.000 0.764 114 A CB 0.168 18.579 19.000 -0.982 0.000 1.002 114 A HN 0.288 nan 8.150 nan 0.000 0.502 115 S N -0.097 115.442 115.700 -0.268 0.000 2.687 115 S HA 0.487 4.950 4.470 -0.011 0.000 0.283 115 S C 0.328 174.971 174.600 0.072 0.000 1.170 115 S CA -0.472 57.694 58.200 -0.057 0.000 1.008 115 S CB 1.152 64.331 63.200 -0.036 0.000 1.026 115 S HN 0.765 nan 8.310 nan 0.000 0.541 116 T N 3.729 118.401 114.554 0.197 0.000 2.870 116 T HA 0.274 4.617 4.350 -0.011 0.000 0.300 116 T C -0.282 174.556 174.700 0.229 0.000 0.989 116 T CA -0.173 62.111 62.100 0.307 0.000 1.139 116 T CB 0.048 69.061 68.868 0.241 0.000 0.920 116 T HN 0.234 nan 8.240 nan 0.000 0.537 117 K N 2.221 122.790 120.400 0.283 0.000 2.507 117 K HA 0.451 4.765 4.320 -0.011 0.000 0.251 117 K C 0.308 176.953 176.600 0.076 0.000 0.943 117 K CA -0.639 55.743 56.287 0.159 0.000 0.794 117 K CB 2.304 34.875 32.500 0.119 0.000 1.188 117 K HN 0.743 nan 8.250 nan 0.000 0.428 118 G N 3.043 111.853 108.800 0.015 0.000 2.606 118 G HA2 0.345 4.298 3.960 -0.011 0.000 0.252 118 G HA3 0.345 4.298 3.960 -0.011 0.000 0.252 118 G C -2.290 172.526 174.900 -0.140 0.000 1.206 118 G CA -0.617 44.406 45.100 -0.128 0.000 0.861 118 G HN 0.263 nan 8.290 nan 0.000 0.561 119 P HA 0.351 nan 4.420 nan 0.000 0.285 119 P C -0.871 176.344 177.300 -0.142 0.000 1.269 119 P CA -0.579 62.462 63.100 -0.097 0.000 0.844 119 P CB 1.919 33.527 31.700 -0.153 0.000 1.094 120 S N 0.426 116.014 115.700 -0.187 0.000 2.498 120 S HA 0.299 4.763 4.470 -0.011 0.000 0.324 120 S C 0.002 174.163 174.600 -0.732 0.000 1.071 120 S CA -0.614 57.306 58.200 -0.467 0.000 1.113 120 S CB 0.496 63.407 63.200 -0.482 0.000 0.976 120 S HN 0.176 nan 8.310 nan 0.000 0.462 121 V N 5.249 124.810 119.914 -0.588 0.000 2.389 121 V HA 0.360 4.474 4.120 -0.011 0.000 0.264 121 V C -0.704 175.096 176.094 -0.490 0.000 1.049 121 V CA -0.177 61.865 62.300 -0.430 0.000 0.932 121 V CB -0.666 31.015 31.823 -0.237 0.000 1.011 121 V HN 0.652 nan 8.190 nan 0.000 0.475 122 F N 6.877 126.838 119.950 0.018 0.000 2.450 122 F HA 0.600 5.121 4.527 -0.011 0.000 0.332 122 F C -1.811 174.008 175.800 0.032 0.000 1.093 122 F CA -2.981 55.032 58.000 0.022 0.000 1.003 122 F CB 1.589 40.605 39.000 0.026 0.000 1.151 122 F HN 0.294 nan 8.300 nan 0.000 0.474 123 P HA 0.248 nan 4.420 nan 0.000 0.277 123 P C -0.786 176.607 177.300 0.155 0.000 1.240 123 P CA -0.202 62.995 63.100 0.161 0.000 0.798 123 P CB 1.610 33.391 31.700 0.133 0.000 0.979 124 L N 1.388 122.702 121.223 0.152 0.000 2.556 124 L HA 0.371 4.705 4.340 -0.011 0.000 0.243 124 L C 0.629 177.565 176.870 0.109 0.000 1.331 124 L CA -0.803 54.110 54.840 0.123 0.000 0.927 124 L CB 0.593 42.733 42.059 0.135 0.000 1.219 124 L HN 0.384 nan 8.230 nan 0.000 0.490 125 A N 2.917 125.793 122.820 0.093 0.000 2.546 125 A HA 0.402 4.715 4.320 -0.011 0.000 0.243 125 A C -1.754 175.862 177.584 0.053 0.000 1.063 125 A CA -0.617 51.468 52.037 0.080 0.000 0.757 125 A CB -0.444 18.598 19.000 0.071 0.000 0.991 125 A HN 0.361 nan 8.150 nan 0.000 0.503 126 P HA 0.306 nan 4.420 nan 0.000 0.275 126 P C 0.002 177.314 177.300 0.020 0.000 1.270 126 P CA -0.115 62.996 63.100 0.019 0.000 0.791 126 P CB 0.991 32.691 31.700 0.001 0.000 1.089 135 T N -1.637 112.912 114.554 -0.008 0.000 2.841 135 T HA 0.863 5.207 4.350 -0.011 0.000 0.296 135 T C -0.384 174.302 174.700 -0.023 0.000 1.166 135 T CA 0.365 62.456 62.100 -0.015 0.000 1.007 135 T CB 1.807 70.662 68.868 -0.022 0.000 1.253 135 T HN 1.736 nan 8.240 nan 0.000 0.511 136 A N 0.216 123.013 122.820 -0.038 0.000 2.389 136 A HA 1.037 5.350 4.320 -0.011 0.000 0.293 136 A C -0.532 177.002 177.584 -0.083 0.000 1.186 136 A CA -0.766 51.242 52.037 -0.047 0.000 0.828 136 A CB 1.108 20.086 19.000 -0.038 0.000 1.369 136 A HN 1.847 nan 8.150 nan 0.000 0.446 137 A N 0.037 122.812 122.820 -0.076 0.000 2.398 137 A HA 0.676 4.990 4.320 -0.011 0.000 0.301 137 A C -0.622 176.911 177.584 -0.085 0.000 1.041 137 A CA -0.392 51.586 52.037 -0.099 0.000 0.711 137 A CB 0.509 19.478 19.000 -0.052 0.000 1.240 137 A HN 1.727 nan 8.150 nan 0.000 0.420 138 L N 0.276 121.415 121.223 -0.141 0.000 2.257 138 L HA 1.116 5.449 4.340 -0.011 0.000 0.257 138 L C 0.199 177.085 176.870 0.027 0.000 1.033 138 L CA -0.730 54.083 54.840 -0.046 0.000 0.835 138 L CB 1.917 43.943 42.059 -0.055 0.000 1.398 138 L HN 1.089 nan 8.230 nan 0.000 0.429 139 G N -1.282 107.670 108.800 0.254 0.000 2.488 139 G HA2 0.540 4.493 3.960 -0.011 0.000 0.301 139 G HA3 0.540 4.493 3.960 -0.011 0.000 0.301 139 G C -2.111 173.046 174.900 0.429 0.000 1.339 139 G CA -0.498 44.880 45.100 0.463 0.000 0.803 139 G HN 0.797 nan 8.290 nan 0.000 0.482 140 c N -0.768 118.048 118.600 0.360 0.000 2.712 140 c HA 0.758 5.321 4.570 -0.011 0.000 0.308 140 c C -0.709 173.480 174.090 0.164 0.000 1.201 140 c CA -0.532 55.901 56.329 0.173 0.000 1.554 140 c CB 1.216 43.723 42.510 -0.005 0.000 2.117 140 c HN 0.800 nan 8.230 nan 0.000 0.480 141 L N 3.556 124.869 121.223 0.149 0.000 2.337 141 L HA 0.563 4.897 4.340 -0.011 0.000 0.269 141 L C -0.577 176.371 176.870 0.131 0.000 1.018 141 L CA 0.138 55.080 54.840 0.170 0.000 0.876 141 L CB 0.915 43.112 42.059 0.230 0.000 1.236 141 L HN 0.504 nan 8.230 nan 0.000 0.436 142 V N 5.468 125.451 119.914 0.115 0.000 2.326 142 V HA 0.240 4.353 4.120 -0.011 0.000 0.249 142 V C 0.494 176.718 176.094 0.218 0.000 1.114 142 V CA -0.261 62.092 62.300 0.088 0.000 1.028 142 V CB -0.038 31.823 31.823 0.063 0.000 1.170 142 V HN 0.696 nan 8.190 nan 0.000 0.494 143 K N 3.422 123.924 120.400 0.171 0.000 2.123 143 K HA 0.336 4.649 4.320 -0.011 0.000 0.259 143 K C -0.615 176.099 176.600 0.190 0.000 0.960 143 K CA -0.598 55.818 56.287 0.215 0.000 0.872 143 K CB 0.861 33.526 32.500 0.275 0.000 1.079 143 K HN 0.638 nan 8.250 nan 0.000 0.440 144 D N 2.428 122.907 120.400 0.131 0.000 4.201 144 D HA -0.230 4.404 4.640 -0.011 0.000 0.238 144 D C -1.287 175.102 176.300 0.148 0.000 1.070 144 D CA 1.419 55.465 54.000 0.077 0.000 1.208 144 D CB -0.902 39.946 40.800 0.080 0.000 0.825 144 D HN 0.562 nan 8.370 nan 0.000 0.404 145 Y N -0.417 119.925 120.300 0.069 0.000 2.670 145 Y HA 0.800 5.347 4.550 -0.004 0.000 0.334 145 Y C -1.509 174.562 175.900 0.285 0.000 1.185 145 Y CA -1.632 56.474 58.100 0.010 0.000 1.053 145 Y CB 1.562 39.873 38.460 -0.249 0.000 1.298 145 Y HN 0.124 nan 8.280 nan 0.000 0.459 146 F N 2.773 122.956 119.950 0.388 0.000 2.662 146 F HA 0.581 5.100 4.527 -0.014 0.000 0.319 146 F C -3.127 172.926 175.800 0.422 0.000 1.079 146 F CA -1.673 56.567 58.000 0.400 0.000 1.062 146 F CB 2.038 41.122 39.000 0.140 0.000 1.299 146 F HN 0.460 nan 8.300 nan 0.000 0.487 147 P HA 0.271 nan 4.420 nan 0.000 0.332 147 P C -0.846 176.518 177.300 0.107 0.000 1.298 147 P CA -0.169 62.659 63.100 -0.453 0.000 0.755 147 P CB 1.266 32.640 31.700 -0.544 0.000 1.465 148 E N 0.019 120.178 120.200 -0.068 0.000 2.371 148 E HA 0.261 4.604 4.350 -0.011 0.000 0.257 148 E C -1.742 174.806 176.600 -0.086 0.000 1.134 148 E CA -1.064 55.297 56.400 -0.065 0.000 0.919 148 E CB -0.067 29.454 29.700 -0.298 0.000 1.025 148 E HN 0.439 nan 8.360 nan 0.000 0.438 149 P HA 0.394 nan 4.420 nan 0.000 0.309 149 P C -0.976 176.266 177.300 -0.097 0.000 1.302 149 P CA -0.593 62.467 63.100 -0.066 0.000 0.835 149 P CB 1.368 33.027 31.700 -0.069 0.000 1.324 150 V N -0.467 119.380 119.914 -0.110 0.000 2.686 150 V HA 0.356 4.470 4.120 -0.011 0.000 0.306 150 V C -0.137 175.905 176.094 -0.088 0.000 1.065 150 V CA -0.249 61.943 62.300 -0.180 0.000 0.894 150 V CB 2.047 33.634 31.823 -0.393 0.000 1.004 150 V HN 0.576 nan 8.190 nan 0.000 0.424 151 T N 4.295 118.802 114.554 -0.078 0.000 2.867 151 T HA 0.740 5.084 4.350 -0.011 0.000 0.282 151 T C -0.680 173.995 174.700 -0.042 0.000 1.000 151 T CA -0.417 61.658 62.100 -0.042 0.000 1.042 151 T CB 1.658 70.504 68.868 -0.037 0.000 0.973 151 T HN 0.401 nan 8.240 nan 0.000 0.465 152 V N 2.733 122.642 119.914 -0.008 0.000 2.668 152 V HA 0.716 4.829 4.120 -0.011 0.000 0.304 152 V C -0.311 175.799 176.094 0.026 0.000 1.071 152 V CA -0.864 61.425 62.300 -0.018 0.000 0.894 152 V CB 1.926 33.764 31.823 0.026 0.000 1.008 152 V HN 1.080 nan 8.190 nan 0.000 0.425 153 S N 2.615 118.288 115.700 -0.045 0.000 2.661 153 S HA 0.863 5.327 4.470 -0.011 0.000 0.285 153 S C -1.992 172.562 174.600 -0.076 0.000 1.138 153 S CA -0.781 57.453 58.200 0.055 0.000 0.855 153 S CB 2.147 65.371 63.200 0.040 0.000 1.136 153 S HN 0.516 nan 8.310 nan 0.000 0.484 154 W N 0.849 122.174 121.300 0.042 0.000 2.619 154 W HA 0.533 5.186 4.660 -0.013 0.000 0.327 154 W C -0.532 176.025 176.519 0.063 0.000 1.027 154 W CA -0.249 57.137 57.345 0.069 0.000 1.233 154 W CB 0.581 30.100 29.460 0.098 0.000 1.370 154 W HN 0.935 nan 8.180 nan 0.000 0.453 155 N N 2.058 120.876 118.700 0.196 0.000 2.696 155 N HA -0.223 4.511 4.740 -0.011 0.000 0.256 155 N C -0.085 175.474 175.510 0.081 0.000 1.031 155 N CA 1.333 54.456 53.050 0.120 0.000 0.730 155 N CB -1.501 37.070 38.487 0.141 0.000 0.894 155 N HN 0.443 nan 8.380 nan 0.000 0.544 156 S N -1.523 114.205 115.700 0.047 0.000 3.550 156 S HA -0.096 4.367 4.470 -0.011 0.000 0.372 156 S C 1.637 176.268 174.600 0.052 0.000 0.966 156 S CA 1.625 59.844 58.200 0.033 0.000 1.229 156 S CB -1.565 61.647 63.200 0.019 0.000 0.917 156 S HN 1.583 nan 8.310 nan 0.000 0.496 157 G N 0.337 109.184 108.800 0.078 0.000 2.270 157 G HA2 -0.308 3.646 3.960 -0.011 0.000 0.268 157 G HA3 -0.308 3.646 3.960 -0.011 0.000 0.268 157 G C 0.989 175.939 174.900 0.084 0.000 0.982 157 G CA 0.924 46.074 45.100 0.083 0.000 0.628 157 G HN 1.890 nan 8.290 nan 0.000 0.544 158 A N -1.046 121.823 122.820 0.082 0.000 2.259 158 A HA 0.459 4.773 4.320 -0.011 0.000 0.212 158 A C 0.996 178.632 177.584 0.087 0.000 1.178 158 A CA 1.715 53.794 52.037 0.069 0.000 0.734 158 A CB -0.018 19.016 19.000 0.056 0.000 0.774 158 A HN 1.434 nan 8.150 nan 0.000 0.481 159 L N -0.817 120.483 121.223 0.127 0.000 2.409 159 L HA 0.576 4.910 4.340 -0.011 0.000 0.272 159 L C 0.638 177.561 176.870 0.087 0.000 0.980 159 L CA 0.755 55.668 54.840 0.122 0.000 0.826 159 L CB 1.999 44.179 42.059 0.202 0.000 1.268 159 L HN 0.235 nan 8.230 nan 0.000 0.407 160 T N -1.520 113.046 114.554 0.020 0.000 3.168 160 T HA 0.204 4.548 4.350 -0.011 0.000 0.261 160 T C 0.570 175.222 174.700 -0.080 0.000 0.931 160 T CA 0.278 62.368 62.100 -0.017 0.000 0.949 160 T CB -0.186 68.678 68.868 -0.007 0.000 1.229 160 T HN 0.426 nan 8.240 nan 0.000 0.504 161 S N 1.541 117.199 115.700 -0.069 0.000 2.544 161 S HA 0.454 4.918 4.470 -0.011 0.000 0.290 161 S C 1.621 176.141 174.600 -0.133 0.000 1.276 161 S CA 0.670 58.817 58.200 -0.089 0.000 1.075 161 S CB 0.115 63.282 63.200 -0.054 0.000 0.849 161 S HN 1.203 nan 8.310 nan 0.000 0.494 162 G N 2.144 110.851 108.800 -0.156 0.000 2.284 162 G HA2 -0.280 3.674 3.960 -0.011 0.000 0.247 162 G HA3 -0.280 3.674 3.960 -0.011 0.000 0.247 162 G C 0.207 174.976 174.900 -0.218 0.000 1.012 162 G CA -0.061 44.946 45.100 -0.155 0.000 0.618 162 G HN 0.779 nan 8.290 nan 0.000 0.521 163 V N 2.935 122.684 119.914 -0.276 0.000 2.493 163 V HA 0.273 4.387 4.120 -0.011 0.000 0.292 163 V C 0.432 176.350 176.094 -0.292 0.000 1.016 163 V CA 0.296 62.431 62.300 -0.275 0.000 1.097 163 V CB 0.662 32.366 31.823 -0.198 0.000 0.947 163 V HN 0.385 nan 8.190 nan 0.000 0.479 164 H N 2.836 121.848 119.070 -0.096 0.000 2.887 164 H HA 0.304 4.854 4.556 -0.010 0.000 0.300 164 H C -0.149 175.111 175.328 -0.113 0.000 1.038 164 H CA -0.340 55.606 56.048 -0.169 0.000 1.352 164 H CB 1.647 31.259 29.762 -0.249 0.000 1.473 164 H HN 0.583 nan 8.280 nan 0.000 0.503 165 T N 5.045 119.609 114.554 0.017 0.000 2.743 165 T HA 0.224 4.568 4.350 -0.011 0.000 0.293 165 T C 0.362 175.082 174.700 0.033 0.000 0.945 165 T CA -0.326 61.852 62.100 0.130 0.000 1.030 165 T CB -0.012 68.937 68.868 0.135 0.000 0.912 165 T HN 0.160 nan 8.240 nan 0.000 0.483 166 F N 3.958 123.987 119.950 0.132 0.000 2.382 166 F HA 0.387 4.912 4.527 -0.005 0.000 0.331 166 F C -1.619 174.238 175.800 0.095 0.000 1.121 166 F CA -2.334 55.729 58.000 0.106 0.000 1.183 166 F CB -0.015 39.041 39.000 0.094 0.000 1.207 166 F HN 0.354 nan 8.300 nan 0.000 0.555 167 P HA 0.186 nan 4.420 nan 0.000 0.269 167 P C -1.080 176.327 177.300 0.177 0.000 1.215 167 P CA -0.299 62.899 63.100 0.163 0.000 0.780 167 P CB 0.530 32.307 31.700 0.128 0.000 0.898 168 A N 2.290 125.185 122.820 0.125 0.000 2.388 168 A HA 0.432 4.745 4.320 -0.011 0.000 0.257 168 A C -0.325 177.350 177.584 0.152 0.000 1.095 168 A CA -0.102 52.014 52.037 0.132 0.000 0.791 168 A CB 0.042 19.055 19.000 0.022 0.000 1.029 168 A HN 0.367 nan 8.150 nan 0.000 0.489 169 V N 2.958 122.988 119.914 0.193 0.000 2.604 169 V HA 0.290 4.403 4.120 -0.011 0.000 0.305 169 V C -0.420 175.802 176.094 0.214 0.000 1.043 169 V CA -0.594 61.817 62.300 0.185 0.000 0.888 169 V CB 1.584 33.472 31.823 0.109 0.000 0.995 169 V HN 0.796 nan 8.190 nan 0.000 0.429 170 L N 5.258 126.583 121.223 0.169 0.000 2.385 170 L HA 0.341 4.675 4.340 -0.011 0.000 0.285 170 L C 0.595 177.431 176.870 -0.057 0.000 1.125 170 L CA 0.617 55.423 54.840 -0.056 0.000 0.890 170 L CB 0.200 42.195 42.059 -0.106 0.000 1.251 170 L HN 0.708 nan 8.230 nan 0.000 0.445 171 Q N 1.792 121.549 119.800 -0.072 0.000 2.524 171 Q HA -0.018 4.315 4.340 -0.011 0.000 0.246 171 Q C 1.170 177.134 176.000 -0.059 0.000 1.063 171 Q CA 0.339 56.113 55.803 -0.047 0.000 0.945 171 Q CB 0.458 29.171 28.738 -0.041 0.000 1.292 171 Q HN 0.674 nan 8.270 nan 0.000 0.518 172 S N 0.221 115.897 115.700 -0.039 0.000 2.584 172 S HA -0.075 4.388 4.470 -0.011 0.000 0.240 172 S C 0.993 175.562 174.600 -0.051 0.000 0.975 172 S CA 0.889 59.065 58.200 -0.039 0.000 0.949 172 S CB -0.174 63.010 63.200 -0.026 0.000 0.761 172 S HN 0.620 nan 8.310 nan 0.000 0.536 173 S N -0.385 115.278 115.700 -0.062 0.000 2.582 173 S HA 0.429 4.892 4.470 -0.011 0.000 0.234 173 S C 1.303 175.839 174.600 -0.106 0.000 0.961 173 S CA 0.257 58.415 58.200 -0.070 0.000 0.953 173 S CB -0.066 63.102 63.200 -0.053 0.000 0.800 173 S HN 0.747 nan 8.310 nan 0.000 0.471 174 G N 0.666 109.392 108.800 -0.124 0.000 2.212 174 G HA2 -0.240 3.713 3.960 -0.011 0.000 0.267 174 G HA3 -0.240 3.713 3.960 -0.011 0.000 0.267 174 G C -0.259 174.528 174.900 -0.189 0.000 1.002 174 G CA 0.689 45.689 45.100 -0.167 0.000 0.729 174 G HN 0.513 nan 8.290 nan 0.000 0.517 175 L N -1.100 120.016 121.223 -0.178 0.000 2.341 175 L HA 0.760 5.094 4.340 -0.011 0.000 0.267 175 L C 0.128 176.820 176.870 -0.297 0.000 1.009 175 L CA -1.751 52.995 54.840 -0.157 0.000 0.819 175 L CB 1.326 43.337 42.059 -0.079 0.000 1.323 175 L HN 0.096 nan 8.230 nan 0.000 0.425 176 Y N 0.305 120.415 120.300 -0.317 0.000 2.316 176 Y HA 0.652 5.198 4.550 -0.007 0.000 0.324 176 Y C 0.544 176.050 175.900 -0.657 0.000 1.267 176 Y CA -0.242 57.507 58.100 -0.586 0.000 1.311 176 Y CB 1.789 39.678 38.460 -0.952 0.000 1.267 176 Y HN 0.514 nan 8.280 nan 0.000 0.516 177 S N 2.364 117.992 115.700 -0.120 0.000 2.548 177 S HA 0.744 5.208 4.470 -0.011 0.000 0.278 177 S C -1.860 172.845 174.600 0.175 0.000 1.150 177 S CA -0.655 57.585 58.200 0.067 0.000 0.907 177 S CB 0.311 63.547 63.200 0.060 0.000 1.108 177 S HN 0.674 nan 8.310 nan 0.000 0.459 178 L N 1.307 122.683 121.223 0.255 0.000 2.502 178 L HA 1.016 5.349 4.340 -0.011 0.000 0.253 178 L C -0.727 176.263 176.870 0.200 0.000 1.070 178 L CA -0.504 54.472 54.840 0.227 0.000 0.871 178 L CB 1.362 43.588 42.059 0.279 0.000 1.487 178 L HN 0.476 nan 8.230 nan 0.000 0.408 179 S N -0.614 115.211 115.700 0.208 0.000 2.627 179 S HA 0.845 5.309 4.470 -0.011 0.000 0.283 179 S C -1.231 173.590 174.600 0.369 0.000 1.127 179 S CA -0.605 57.721 58.200 0.210 0.000 0.863 179 S CB 1.728 64.969 63.200 0.068 0.000 1.121 179 S HN 0.865 nan 8.310 nan 0.000 0.479 180 S N 1.339 117.267 115.700 0.380 0.000 2.677 180 S HA 0.673 5.137 4.470 -0.011 0.000 0.283 180 S C -0.795 174.116 174.600 0.519 0.000 1.159 180 S CA -0.577 57.913 58.200 0.482 0.000 1.001 180 S CB 0.377 63.863 63.200 0.478 0.000 1.032 180 S HN 0.810 nan 8.310 nan 0.000 0.487 181 V N 2.473 122.623 119.914 0.393 0.000 3.103 181 V HA 1.046 5.159 4.120 -0.011 0.000 0.318 181 V C -0.491 175.531 176.094 -0.121 0.000 1.114 181 V CA -0.681 61.724 62.300 0.175 0.000 1.020 181 V CB 1.571 33.521 31.823 0.212 0.000 1.085 181 V HN 0.870 nan 8.190 nan 0.000 0.446 182 V N 1.295 121.013 119.914 -0.327 0.000 3.023 182 V HA 0.683 4.797 4.120 -0.011 0.000 0.294 182 V C -0.388 175.495 176.094 -0.353 0.000 1.324 182 V CA 0.497 62.523 62.300 -0.457 0.000 0.979 182 V CB 2.513 33.771 31.823 -0.942 0.000 1.093 182 V HN 1.552 nan 8.190 nan 0.000 0.434 183 T N 3.630 118.044 114.554 -0.234 0.000 2.767 183 T HA 0.816 5.160 4.350 -0.011 0.000 0.284 183 T C -0.357 174.229 174.700 -0.190 0.000 0.973 183 T CA -0.104 61.890 62.100 -0.177 0.000 0.996 183 T CB 1.233 70.050 68.868 -0.085 0.000 0.927 183 T HN 1.729 nan 8.240 nan 0.000 0.456 184 V N -0.424 119.373 119.914 -0.196 0.000 3.130 184 V HA 0.860 4.974 4.120 -0.011 0.000 0.310 184 V C -2.966 173.092 176.094 -0.059 0.000 1.158 184 V CA -3.092 59.129 62.300 -0.133 0.000 1.029 184 V CB 1.912 33.599 31.823 -0.227 0.000 1.057 184 V HN 0.768 nan 8.190 nan 0.000 0.436 185 P HA 0.173 nan 4.420 nan 0.000 0.271 185 P C 0.696 178.016 177.300 0.032 0.000 1.216 185 P CA 0.362 63.472 63.100 0.018 0.000 0.776 185 P CB 1.460 33.179 31.700 0.033 0.000 0.881 186 S N 0.720 116.432 115.700 0.021 0.000 2.522 186 S HA -0.094 4.370 4.470 -0.011 0.000 0.227 186 S C 1.591 176.217 174.600 0.042 0.000 0.986 186 S CA 0.867 59.084 58.200 0.029 0.000 0.929 186 S CB -0.984 62.225 63.200 0.015 0.000 0.769 186 S HN 0.564 nan 8.310 nan 0.000 0.529 187 S N 1.564 117.288 115.700 0.039 0.000 2.603 187 S HA 0.086 4.550 4.470 -0.011 0.000 0.220 187 S C 1.497 176.126 174.600 0.049 0.000 0.967 187 S CA 0.362 58.584 58.200 0.038 0.000 0.920 187 S CB -0.390 62.826 63.200 0.027 0.000 0.773 187 S HN 0.679 nan 8.310 nan 0.000 0.529 188 S N 0.233 115.977 115.700 0.074 0.000 2.559 188 S HA 0.412 4.875 4.470 -0.011 0.000 0.226 188 S C 0.293 174.969 174.600 0.126 0.000 1.000 188 S CA -0.692 57.561 58.200 0.088 0.000 0.948 188 S CB -0.434 62.831 63.200 0.109 0.000 0.870 188 S HN 0.431 nan 8.310 nan 0.000 0.497 189 L N 1.673 122.976 121.223 0.134 0.000 2.439 189 L HA 0.475 4.809 4.340 -0.011 0.000 0.269 189 L C 1.697 178.628 176.870 0.102 0.000 1.179 189 L CA 0.949 55.885 54.840 0.160 0.000 0.828 189 L CB 0.382 42.514 42.059 0.122 0.000 1.106 189 L HN 0.528 nan 8.230 nan 0.000 0.467 190 G N 0.777 109.639 108.800 0.103 0.000 3.329 190 G HA2 -0.422 3.532 3.960 -0.011 0.000 0.220 190 G HA3 -0.422 3.532 3.960 -0.011 0.000 0.220 190 G C 1.018 175.937 174.900 0.032 0.000 1.358 190 G CA 0.836 45.973 45.100 0.062 0.000 0.856 190 G HN 0.700 nan 8.290 nan 0.000 0.551 191 T N -0.914 113.654 114.554 0.023 0.000 2.668 191 T HA 0.148 4.492 4.350 -0.011 0.000 0.262 191 T C 1.292 175.970 174.700 -0.036 0.000 1.045 191 T CA 2.056 64.156 62.100 -0.001 0.000 1.152 191 T CB -0.198 68.672 68.868 0.004 0.000 0.864 191 T HN 0.862 nan 8.240 nan 0.000 0.419 192 Q N 3.225 122.986 119.800 -0.065 0.000 2.288 192 Q HA 0.374 4.707 4.340 -0.011 0.000 0.258 192 Q C -0.317 175.493 176.000 -0.317 0.000 0.957 192 Q CA -0.305 55.382 55.803 -0.193 0.000 0.919 192 Q CB 0.878 29.477 28.738 -0.233 0.000 1.185 192 Q HN 0.633 nan 8.270 nan 0.000 0.408 193 T N 1.409 115.777 114.554 -0.309 0.000 2.918 193 T HA 0.513 4.857 4.350 -0.011 0.000 0.283 193 T C -0.781 173.661 174.700 -0.430 0.000 1.001 193 T CA -0.434 61.526 62.100 -0.233 0.000 1.041 193 T CB 0.554 69.372 68.868 -0.083 0.000 1.028 193 T HN 0.459 nan 8.240 nan 0.000 0.511 194 Y N 0.437 120.820 120.300 0.139 0.000 2.329 194 Y HA 0.598 5.142 4.550 -0.010 0.000 0.328 194 Y C -0.727 175.290 175.900 0.195 0.000 0.992 194 Y CA -1.394 56.853 58.100 0.246 0.000 1.151 194 Y CB 1.200 39.857 38.460 0.329 0.000 1.150 194 Y HN 0.542 nan 8.280 nan 0.000 0.450 195 I N 3.308 124.021 120.570 0.240 0.000 2.545 195 I HA 0.469 4.632 4.170 -0.011 0.000 0.292 195 I C -0.585 175.359 176.117 -0.287 0.000 1.040 195 I CA -0.971 60.322 61.300 -0.013 0.000 1.068 195 I CB 1.528 39.514 38.000 -0.024 0.000 1.251 195 I HN 0.655 nan 8.210 nan 0.000 0.424 196 c N 2.371 120.626 118.600 -0.576 0.000 2.273 196 c HA 0.665 5.228 4.570 -0.011 0.000 0.328 196 c C -0.239 173.595 174.090 -0.426 0.000 1.275 196 c CA -0.879 54.926 56.329 -0.873 0.000 1.704 196 c CB -0.671 41.158 42.510 -1.134 0.000 2.326 196 c HN 0.816 nan 8.230 nan 0.000 0.517 197 N N 2.503 121.009 118.700 -0.324 0.000 2.645 197 N HA 0.441 5.175 4.740 -0.011 0.000 0.233 197 N C -0.462 174.950 175.510 -0.163 0.000 1.058 197 N CA -0.347 52.592 53.050 -0.185 0.000 0.942 197 N CB 1.135 39.552 38.487 -0.116 0.000 1.210 197 N HN 0.657 nan 8.380 nan 0.000 0.512 198 V N 1.894 121.713 119.914 -0.159 0.000 2.546 198 V HA 0.220 4.333 4.120 -0.011 0.000 0.284 198 V C 0.294 176.329 176.094 -0.097 0.000 1.050 198 V CA -0.571 61.650 62.300 -0.132 0.000 0.981 198 V CB 0.883 32.619 31.823 -0.145 0.000 0.990 198 V HN 0.699 nan 8.190 nan 0.000 0.474 199 N N 1.605 120.255 118.700 -0.083 0.000 2.346 199 N HA 0.342 5.075 4.740 -0.011 0.000 0.289 199 N C -0.907 174.579 175.510 -0.040 0.000 1.027 199 N CA -0.571 52.446 53.050 -0.055 0.000 0.864 199 N CB 0.865 39.321 38.487 -0.053 0.000 1.370 199 N HN 0.870 nan 8.380 nan 0.000 0.481 200 H N 4.348 123.339 119.070 -0.132 0.000 2.336 200 H HA 0.160 4.711 4.556 -0.009 0.000 0.230 200 H C 0.313 175.596 175.328 -0.076 0.000 1.426 200 H CA -0.462 55.499 56.048 -0.144 0.000 1.359 200 H CB 0.410 30.068 29.762 -0.173 0.000 1.555 200 H HN 0.573 nan 8.280 nan 0.000 0.512 201 K N 1.070 121.340 120.400 -0.216 0.000 2.127 201 K HA -0.156 4.158 4.320 -0.011 0.000 0.212 201 K C -0.958 175.510 176.600 -0.220 0.000 1.050 201 K CA 1.341 57.525 56.287 -0.173 0.000 0.929 201 K CB -1.205 31.215 32.500 -0.133 0.000 0.715 201 K HN 0.502 nan 8.250 nan 0.000 0.457 202 P HA -0.125 nan 4.420 nan 0.000 0.217 202 P C 1.178 178.420 177.300 -0.096 0.000 1.148 202 P CA 1.751 64.679 63.100 -0.287 0.000 0.828 202 P CB 0.020 31.465 31.700 -0.424 0.000 0.783 203 S N -3.091 112.596 115.700 -0.021 0.000 2.578 203 S HA 0.196 4.659 4.470 -0.011 0.000 0.231 203 S C 1.024 175.683 174.600 0.098 0.000 0.994 203 S CA 0.185 58.487 58.200 0.171 0.000 0.956 203 S CB -0.921 62.512 63.200 0.389 0.000 0.870 203 S HN 0.006 nan 8.310 nan 0.000 0.494 204 N N 0.705 119.423 118.700 0.030 0.000 2.857 204 N HA -0.171 4.563 4.740 -0.011 0.000 0.242 204 N C -0.659 174.867 175.510 0.027 0.000 0.983 204 N CA 1.573 54.632 53.050 0.014 0.000 0.934 204 N CB -2.172 36.323 38.487 0.013 0.000 1.115 204 N HN 0.534 nan 8.380 nan 0.000 0.593 205 T N 1.278 115.873 114.554 0.068 0.000 2.834 205 T HA 0.179 4.522 4.350 -0.011 0.000 0.298 205 T C 0.337 175.047 174.700 0.017 0.000 0.966 205 T CA 0.059 62.186 62.100 0.045 0.000 1.141 205 T CB 1.009 69.912 68.868 0.058 0.000 0.905 205 T HN 0.198 nan 8.240 nan 0.000 0.535 206 K N 4.062 124.455 120.400 -0.012 0.000 2.701 206 K HA 0.431 4.744 4.320 -0.011 0.000 0.212 206 K C -1.151 175.419 176.600 -0.049 0.000 1.035 206 K CA -0.406 55.862 56.287 -0.032 0.000 1.048 206 K CB 0.701 33.184 32.500 -0.029 0.000 1.234 206 K HN 0.361 nan 8.250 nan 0.000 0.540 207 V N 2.642 122.514 119.914 -0.070 0.000 2.644 207 V HA 0.368 4.481 4.120 -0.011 0.000 0.295 207 V C -0.092 175.941 176.094 -0.101 0.000 1.053 207 V CA -0.455 61.794 62.300 -0.085 0.000 0.987 207 V CB 1.617 33.375 31.823 -0.108 0.000 1.006 207 V HN 0.675 nan 8.190 nan 0.000 0.472 208 D N 2.555 122.900 120.400 -0.092 0.000 2.671 208 D HA 0.620 5.254 4.640 -0.011 0.000 0.232 208 D C -0.793 175.451 176.300 -0.094 0.000 1.114 208 D CA -0.625 53.313 54.000 -0.103 0.000 0.858 208 D CB 2.925 43.678 40.800 -0.078 0.000 1.544 208 D HN 0.446 nan 8.370 nan 0.000 0.471 209 K N 0.810 121.144 120.400 -0.110 0.000 2.523 209 K HA 0.268 4.581 4.320 -0.011 0.000 0.257 209 K C -1.342 175.230 176.600 -0.047 0.000 0.932 209 K CA -0.772 55.473 56.287 -0.070 0.000 0.812 209 K CB 2.278 34.735 32.500 -0.072 0.000 1.326 209 K HN 0.165 nan 8.250 nan 0.000 0.433 210 K N 3.034 123.438 120.400 0.007 0.000 2.172 210 K HA 0.455 4.768 4.320 -0.011 0.000 0.276 210 K C -1.195 175.465 176.600 0.100 0.000 1.013 210 K CA -0.670 55.651 56.287 0.057 0.000 0.913 210 K CB 1.196 33.728 32.500 0.053 0.000 1.055 210 K HN 0.389 nan 8.250 nan 0.000 0.461 211 V N 4.472 124.494 119.914 0.179 0.000 2.325 211 V HA 0.286 4.400 4.120 -0.011 0.000 0.280 211 V C -0.427 175.800 176.094 0.222 0.000 1.016 211 V CA -0.641 61.780 62.300 0.202 0.000 0.818 211 V CB 1.038 33.023 31.823 0.269 0.000 1.019 211 V HN 0.849 nan 8.190 nan 0.000 0.434 212 E N 4.772 125.067 120.200 0.157 0.000 2.320 212 E HA 0.524 4.868 4.350 -0.011 0.000 0.264 212 E C -2.596 174.069 176.600 0.108 0.000 0.923 212 E CA -2.524 53.964 56.400 0.146 0.000 0.796 212 E CB 2.604 32.372 29.700 0.113 0.000 1.262 212 E HN 0.351 nan 8.360 nan 0.000 0.428 213 P HA 0.045 nan 4.420 nan 0.000 0.264 213 P C -1.302 176.032 177.300 0.056 0.000 1.537 213 P CA 0.326 63.467 63.100 0.069 0.000 1.189 213 P CB -0.086 31.652 31.700 0.063 0.000 1.687 214 K N 1.357 121.790 120.400 0.055 0.000 2.350 214 K HA 0.239 4.553 4.320 -0.011 0.000 0.279 214 K C 0.353 176.974 176.600 0.035 0.000 1.027 214 K CA -0.182 56.132 56.287 0.045 0.000 0.969 214 K CB 0.507 33.034 32.500 0.046 0.000 0.954 214 K HN 0.243 nan 8.250 nan 0.000 0.474 215 S N 2.246 117.964 115.700 0.030 0.000 2.523 215 S HA 0.067 4.530 4.470 -0.011 0.000 0.275 215 S C 0.764 175.376 174.600 0.020 0.000 1.281 215 S CA -1.020 57.195 58.200 0.024 0.000 1.050 215 S CB 0.024 63.237 63.200 0.022 0.000 0.937 215 S HN 0.748 nan 8.310 nan 0.000 0.492 216 C N 0.000 119.310 119.300 0.017 0.000 2.653 216 C HA 0.000 4.454 4.460 -0.011 0.000 0.325 216 C CA 0.000 59.026 59.018 0.013 0.000 1.963 216 C CB 0.000 27.746 27.740 0.011 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568