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 3gy3_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.098 176.117 -0.031 0.000 1.063 16 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 16 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 17 V N 4.035 123.946 119.914 -0.006 0.000 2.435 17 V HA 0.732 4.851 4.120 -0.002 0.000 0.290 17 V C 1.060 177.155 176.094 0.001 0.000 1.030 17 V CA 0.470 62.764 62.300 -0.010 0.000 0.881 17 V CB 1.404 33.225 31.823 -0.002 0.000 0.983 17 V HN 1.144 nan 8.190 nan 0.000 0.445 18 G N 3.491 112.287 108.800 -0.007 0.000 2.143 18 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.248 18 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.248 18 G C 0.479 175.390 174.900 0.019 0.000 0.991 18 G CA 0.265 45.362 45.100 -0.006 0.000 0.689 18 G HN 1.293 nan 8.290 nan 0.000 0.522 19 G N -0.686 108.123 108.800 0.015 0.000 2.641 19 G HA2 0.867 4.825 3.960 -0.002 0.000 0.239 19 G HA3 0.867 4.825 3.960 -0.002 0.000 0.239 19 G C -0.342 174.615 174.900 0.094 0.000 1.402 19 G CA -0.385 44.732 45.100 0.028 0.000 1.046 19 G HN 1.356 nan 8.290 nan 0.000 0.565 20 Y N -3.344 116.933 120.300 -0.038 0.000 2.588 20 Y HA 0.651 5.200 4.550 -0.002 0.000 0.343 20 Y C -0.198 175.672 175.900 -0.051 0.000 1.065 20 Y CA -1.332 56.745 58.100 -0.038 0.000 1.038 20 Y CB 0.651 39.092 38.460 -0.032 0.000 1.297 20 Y HN 0.410 nan 8.280 nan 0.000 0.467 21 T N 1.868 116.460 114.554 0.064 0.000 2.784 21 T HA 0.033 4.382 4.350 -0.002 0.000 0.291 21 T C 0.894 175.609 174.700 0.026 0.000 0.942 21 T CA -0.081 62.011 62.100 -0.014 0.000 1.161 21 T CB 0.087 68.977 68.868 0.037 0.000 0.885 21 T HN 0.917 nan 8.240 nan 0.000 0.534 22 c N 2.864 121.370 118.600 -0.158 0.000 2.413 22 c HA 0.265 4.834 4.570 -0.002 0.000 0.276 22 c C 1.723 175.836 174.090 0.039 0.000 1.248 22 c CA 0.578 56.846 56.329 -0.101 0.000 1.742 22 c CB -1.678 40.705 42.510 -0.212 0.000 2.017 22 c HN 1.257 nan 8.230 nan 0.000 0.481 23 G N -0.841 107.962 108.800 0.004 0.000 2.906 23 G HA2 0.404 4.363 3.960 -0.002 0.000 0.686 23 G HA3 0.404 4.363 3.960 -0.002 0.000 0.686 23 G C -0.422 174.478 174.900 0.001 0.000 1.170 23 G CA -0.463 44.650 45.100 0.021 0.000 0.775 23 G HN 1.152 nan 8.290 nan 0.000 0.630 24 A N 1.591 124.421 122.820 0.016 0.000 2.563 24 A HA 0.462 4.781 4.320 -0.002 0.000 0.256 24 A C 1.410 179.001 177.584 0.011 0.000 1.056 24 A CA 1.421 53.472 52.037 0.023 0.000 0.775 24 A CB -0.744 18.275 19.000 0.032 0.000 0.973 24 A HN 2.222 nan 8.150 nan 0.000 0.516 25 N N 0.314 119.016 118.700 0.004 0.000 2.741 25 N HA -0.232 4.506 4.740 -0.002 0.000 0.251 25 N C 0.794 176.283 175.510 -0.035 0.000 1.112 25 N CA 1.278 54.323 53.050 -0.010 0.000 0.750 25 N CB -1.731 36.763 38.487 0.011 0.000 1.119 25 N HN 0.963 nan 8.380 nan 0.000 0.561 26 T N -4.004 110.522 114.554 -0.047 0.000 3.085 26 T HA 0.155 4.504 4.350 -0.002 0.000 0.263 26 T C 0.633 175.278 174.700 -0.091 0.000 1.127 26 T CA 0.598 62.675 62.100 -0.038 0.000 1.103 26 T CB 0.384 69.247 68.868 -0.009 0.000 0.921 26 T HN 0.076 nan 8.240 nan 0.000 0.510 27 V N 3.496 123.289 119.914 -0.202 0.000 2.320 27 V HA 0.297 4.416 4.120 -0.002 0.000 0.257 27 V C -1.763 174.001 176.094 -0.551 0.000 0.996 27 V CA -1.590 60.433 62.300 -0.461 0.000 0.928 27 V CB 1.175 32.693 31.823 -0.508 0.000 1.169 27 V HN 0.189 nan 8.190 nan 0.000 0.475 28 P HA -0.087 nan 4.420 nan 0.000 0.233 28 P C 0.969 178.231 177.300 -0.064 0.000 1.167 28 P CA 0.856 63.885 63.100 -0.118 0.000 0.770 28 P CB 0.049 31.752 31.700 0.006 0.000 0.837 29 Y N -1.269 119.060 120.300 0.049 0.000 2.482 29 Y HA 0.347 4.895 4.550 -0.002 0.000 0.270 29 Y C 1.154 177.098 175.900 0.073 0.000 1.152 29 Y CA -1.011 57.125 58.100 0.059 0.000 1.292 29 Y CB -1.306 37.184 38.460 0.050 0.000 1.070 29 Y HN -0.155 nan 8.280 nan 0.000 0.528 30 Q N 2.917 122.548 119.800 -0.281 0.000 2.286 30 Q HA 0.375 4.714 4.340 -0.002 0.000 0.267 30 Q C -0.407 175.682 176.000 0.148 0.000 1.028 30 Q CA -0.424 55.340 55.803 -0.065 0.000 0.901 30 Q CB 1.068 29.653 28.738 -0.255 0.000 1.183 30 Q HN 0.362 nan 8.270 nan 0.000 0.392 31 V N 1.294 121.340 119.914 0.220 0.000 2.881 31 V HA 0.799 4.918 4.120 -0.002 0.000 0.316 31 V C -0.493 175.788 176.094 0.311 0.000 1.070 31 V CA -0.741 61.695 62.300 0.226 0.000 0.976 31 V CB 1.971 33.866 31.823 0.121 0.000 1.038 31 V HN 0.737 nan 8.190 nan 0.000 0.446 32 S N 3.084 118.855 115.700 0.118 0.000 2.451 32 S HA 0.687 5.156 4.470 -0.002 0.000 0.301 32 S C -0.609 173.883 174.600 -0.180 0.000 1.116 32 S CA -0.744 57.443 58.200 -0.021 0.000 1.093 32 S CB 0.393 63.356 63.200 -0.396 0.000 1.017 32 S HN 0.756 nan 8.310 nan 0.000 0.482 33 L N 5.329 126.315 121.223 -0.394 0.000 2.276 33 L HA 0.532 4.871 4.340 -0.002 0.000 0.286 33 L C 0.693 177.129 176.870 -0.723 0.000 1.061 33 L CA -0.646 53.828 54.840 -0.611 0.000 0.807 33 L CB 0.862 42.353 42.059 -0.947 0.000 1.177 33 L HN 0.658 nan 8.230 nan 0.000 0.429 38 G N 0.532 109.084 108.800 -0.412 0.000 2.218 38 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.216 38 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.216 38 G C -0.219 174.663 174.900 -0.030 0.000 0.994 38 G CA 0.590 45.590 45.100 -0.166 0.000 0.637 38 G HN 1.964 nan 8.290 nan 0.000 0.505 39 Y N -2.396 117.878 120.300 -0.043 0.000 2.638 39 Y HA 0.671 5.220 4.550 -0.002 0.000 0.334 39 Y C -0.394 175.511 175.900 0.008 0.000 1.182 39 Y CA -1.380 56.700 58.100 -0.034 0.000 1.102 39 Y CB 0.056 38.498 38.460 -0.030 0.000 1.343 39 Y HN 0.445 nan 8.280 nan 0.000 0.463 40 H N 2.573 121.635 119.070 -0.013 0.000 2.964 40 H HA 0.276 4.831 4.556 -0.002 0.000 0.328 40 H C -0.049 175.368 175.328 0.149 0.000 1.030 40 H CA 0.666 56.653 56.048 -0.103 0.000 1.445 40 H CB 0.508 30.149 29.762 -0.202 0.000 1.449 40 H HN 0.675 nan 8.280 nan 0.000 0.581 41 F N 0.981 120.539 119.950 -0.653 0.000 2.880 41 F HA 0.438 4.964 4.527 -0.002 0.000 0.346 41 F C -0.617 174.935 175.800 -0.414 0.000 1.054 41 F CA -0.742 57.053 58.000 -0.342 0.000 1.151 41 F CB -0.018 38.944 39.000 -0.063 0.000 1.066 41 F HN 0.479 nan 8.300 nan 0.000 0.566 42 c N 0.676 118.536 118.600 -1.234 0.000 3.307 42 c HA 0.730 5.299 4.570 -0.002 0.000 0.333 42 c C 0.661 174.544 174.090 -0.346 0.000 1.291 42 c CA -0.624 55.348 56.329 -0.595 0.000 1.273 42 c CB 1.115 43.320 42.510 -0.509 0.000 1.580 42 c HN 0.710 nan 8.230 nan 0.000 0.481 43 G N 0.159 108.982 108.800 0.039 0.000 2.535 43 G HA2 0.772 4.731 3.960 -0.002 0.000 0.303 43 G HA3 0.772 4.731 3.960 -0.002 0.000 0.303 43 G C -0.146 174.787 174.900 0.055 0.000 1.237 43 G CA 0.312 45.523 45.100 0.185 0.000 0.986 43 G HN 1.453 nan 8.290 nan 0.000 0.494 44 G N -1.888 106.982 108.800 0.116 0.000 2.559 44 G HA2 0.521 4.480 3.960 -0.002 0.000 0.291 44 G HA3 0.521 4.480 3.960 -0.002 0.000 0.291 44 G C -1.381 173.616 174.900 0.162 0.000 1.424 44 G CA -0.327 44.834 45.100 0.100 0.000 0.786 44 G HN 0.855 nan 8.290 nan 0.000 0.485 45 S N -0.512 115.291 115.700 0.171 0.000 2.594 45 S HA 0.502 4.971 4.470 -0.002 0.000 0.296 45 S C -0.788 173.929 174.600 0.195 0.000 1.124 45 S CA -0.492 57.847 58.200 0.232 0.000 1.011 45 S CB 1.675 64.997 63.200 0.203 0.000 1.016 45 S HN 0.731 nan 8.310 nan 0.000 0.485 46 L N 5.076 126.432 121.223 0.220 0.000 2.361 46 L HA 0.429 4.768 4.340 -0.002 0.000 0.278 46 L C 0.647 177.613 176.870 0.159 0.000 1.113 46 L CA 0.293 55.240 54.840 0.179 0.000 0.849 46 L CB 0.114 42.274 42.059 0.169 0.000 1.155 46 L HN 0.823 nan 8.230 nan 0.000 0.452 47 I N 1.714 122.374 120.570 0.150 0.000 3.939 47 I HA 0.311 4.480 4.170 -0.002 0.000 0.313 47 I C 0.390 176.570 176.117 0.106 0.000 1.274 47 I CA -0.078 61.286 61.300 0.107 0.000 1.301 47 I CB -0.134 37.915 38.000 0.081 0.000 1.105 47 I HN 0.711 nan 8.210 nan 0.000 0.427 48 N N 0.399 119.192 118.700 0.155 0.000 3.243 48 N HA 0.109 4.848 4.740 -0.002 0.000 0.280 48 N C 0.377 175.973 175.510 0.142 0.000 1.545 48 N CA 0.076 53.210 53.050 0.140 0.000 0.854 48 N CB 1.074 39.646 38.487 0.141 0.000 1.612 48 N HN -0.034 nan 8.380 nan 0.000 0.577 49 S N -1.164 114.601 115.700 0.108 0.000 2.440 49 S HA -0.221 4.248 4.470 -0.002 0.000 0.238 49 S C 1.207 175.831 174.600 0.040 0.000 1.010 49 S CA 1.245 59.487 58.200 0.070 0.000 0.972 49 S CB -0.374 62.856 63.200 0.051 0.000 0.774 49 S HN 0.687 nan 8.310 nan 0.000 0.501 50 Q N -1.045 118.784 119.800 0.049 0.000 2.149 50 Q HA 0.320 4.659 4.340 -0.002 0.000 0.221 50 Q C -1.450 174.340 176.000 -0.351 0.000 0.807 50 Q CA -0.413 55.305 55.803 -0.142 0.000 1.000 50 Q CB 0.675 29.292 28.738 -0.202 0.000 1.157 50 Q HN 0.657 nan 8.270 nan 0.000 0.487 51 W N -0.193 121.112 121.300 0.008 0.000 2.883 51 W HA 0.553 5.212 4.660 -0.002 0.000 0.335 51 W C -0.986 175.546 176.519 0.021 0.000 1.083 51 W CA -0.682 56.665 57.345 0.003 0.000 1.233 51 W CB 1.564 31.014 29.460 -0.018 0.000 1.412 51 W HN -0.328 nan 8.180 nan 0.000 0.490 52 V N 3.764 123.845 119.914 0.277 0.000 2.555 52 V HA 0.529 4.648 4.120 -0.002 0.000 0.302 52 V C -0.769 175.454 176.094 0.215 0.000 1.038 52 V CA -1.148 61.270 62.300 0.196 0.000 0.887 52 V CB 1.860 33.753 31.823 0.117 0.000 0.991 52 V HN 0.320 nan 8.190 nan 0.000 0.434 53 V N 4.188 124.205 119.914 0.171 0.000 2.483 53 V HA 0.839 4.958 4.120 -0.002 0.000 0.295 53 V C 0.036 176.203 176.094 0.121 0.000 1.035 53 V CA 0.520 62.914 62.300 0.156 0.000 0.896 53 V CB 1.895 33.805 31.823 0.144 0.000 0.986 53 V HN 1.038 nan 8.190 nan 0.000 0.447 54 S N 4.378 120.137 115.700 0.099 0.000 2.903 54 S HA 0.877 5.346 4.470 -0.002 0.000 0.314 54 S C -0.447 174.153 174.600 -0.000 0.000 1.177 54 S CA -0.037 58.189 58.200 0.043 0.000 0.859 54 S CB 1.641 64.847 63.200 0.010 0.000 1.265 54 S HN 1.448 nan 8.310 nan 0.000 0.584 55 A N 0.630 123.399 122.820 -0.084 0.000 2.327 55 A HA 0.724 5.043 4.320 -0.002 0.000 0.283 55 A C 1.198 178.641 177.584 -0.235 0.000 1.127 55 A CA 0.168 52.110 52.037 -0.158 0.000 0.810 55 A CB 0.313 19.141 19.000 -0.287 0.000 1.066 55 A HN 1.344 nan 8.150 nan 0.000 0.492 56 A N 1.174 123.785 122.820 -0.348 0.000 2.024 56 A HA -0.175 4.143 4.320 -0.002 0.000 0.220 56 A C 1.738 179.059 177.584 -0.438 0.000 1.164 56 A CA 1.811 53.489 52.037 -0.597 0.000 0.643 56 A CB -0.980 17.137 19.000 -1.472 0.000 0.806 56 A HN 1.087 nan 8.150 nan 0.000 0.451 57 H N -2.245 116.684 119.070 -0.234 0.000 2.559 57 H HA -0.003 4.552 4.556 -0.002 0.000 0.273 57 H C 1.349 176.747 175.328 0.116 0.000 1.000 57 H CA 1.180 57.263 56.048 0.059 0.000 1.195 57 H CB -0.619 29.239 29.762 0.160 0.000 1.368 57 H HN 0.408 nan 8.280 nan 0.000 0.592 58 c N 0.982 119.442 118.600 -0.235 0.000 2.576 58 c HA 0.053 4.621 4.570 -0.002 0.000 0.267 58 c C 0.983 175.159 174.090 0.144 0.000 1.364 58 c CA -0.604 55.730 56.329 0.009 0.000 1.723 58 c CB -2.161 40.310 42.510 -0.064 0.000 1.778 58 c HN 0.594 nan 8.230 nan 0.000 0.572 59 Y N 4.149 124.451 120.300 0.003 0.000 2.717 59 Y HA 0.264 4.812 4.550 -0.002 0.000 0.330 59 Y C 0.502 176.394 175.900 -0.014 0.000 1.217 59 Y CA 0.694 58.803 58.100 0.014 0.000 1.506 59 Y CB 0.008 38.465 38.460 -0.005 0.000 1.268 59 Y HN 0.473 nan 8.280 nan 0.000 0.561 60 K N 2.675 122.361 120.400 -1.190 0.000 2.578 60 K HA 0.608 4.927 4.320 -0.002 0.000 0.287 60 K C -1.276 174.732 176.600 -0.987 0.000 1.010 60 K CA -0.829 54.718 56.287 -1.235 0.000 0.889 60 K CB 0.899 32.962 32.500 -0.729 0.000 1.514 60 K HN 0.540 nan 8.250 nan 0.000 0.424 61 S N -0.713 114.641 115.700 -0.577 0.000 2.617 61 S HA 0.555 5.024 4.470 -0.002 0.000 0.269 61 S C 0.949 175.421 174.600 -0.213 0.000 1.292 61 S CA 0.022 58.071 58.200 -0.251 0.000 1.010 61 S CB 0.758 63.905 63.200 -0.089 0.000 0.944 61 S HN 1.563 nan 8.310 nan 0.000 0.536 62 G N 0.428 109.151 108.800 -0.128 0.000 2.176 62 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.252 62 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.252 62 G C -0.095 174.733 174.900 -0.120 0.000 1.024 62 G CA -0.007 45.024 45.100 -0.116 0.000 0.755 62 G HN 0.787 nan 8.290 nan 0.000 0.507 63 I N 0.456 120.971 120.570 -0.092 0.000 2.556 63 I HA 0.189 4.358 4.170 -0.002 0.000 0.284 63 I C 0.828 176.910 176.117 -0.058 0.000 1.114 63 I CA 0.257 61.539 61.300 -0.029 0.000 1.418 63 I CB 1.168 39.184 38.000 0.027 0.000 1.394 63 I HN 0.281 nan 8.210 nan 0.000 0.552 64 Q N 5.820 125.569 119.800 -0.085 0.000 2.307 64 Q HA 0.444 4.782 4.340 -0.002 0.000 0.262 64 Q C -1.392 174.530 176.000 -0.130 0.000 0.961 64 Q CA -0.734 55.001 55.803 -0.114 0.000 0.882 64 Q CB 1.953 30.587 28.738 -0.174 0.000 1.264 64 Q HN 0.476 nan 8.270 nan 0.000 0.446 65 V N 4.894 124.758 119.914 -0.083 0.000 2.465 65 V HA 0.397 4.516 4.120 -0.002 0.000 0.279 65 V C -0.128 175.950 176.094 -0.027 0.000 1.045 65 V CA -0.330 61.931 62.300 -0.065 0.000 0.938 65 V CB 1.257 33.065 31.823 -0.025 0.000 0.986 65 V HN 0.726 nan 8.190 nan 0.000 0.467 66 R N 5.002 125.476 120.500 -0.045 0.000 2.320 66 R HA 0.590 4.928 4.340 -0.002 0.000 0.319 66 R C -1.218 175.145 176.300 0.105 0.000 0.969 66 R CA -0.617 55.518 56.100 0.059 0.000 0.857 66 R CB 1.211 31.423 30.300 -0.147 0.000 1.160 66 R HN 0.492 nan 8.270 nan 0.000 0.491 70 E N 0.603 120.904 120.200 0.169 0.000 2.331 70 E HA 0.342 4.691 4.350 -0.002 0.000 0.272 70 E C 0.131 176.926 176.600 0.324 0.000 1.036 70 E CA -0.104 56.413 56.400 0.195 0.000 0.864 70 E CB 2.494 32.233 29.700 0.065 0.000 1.035 70 E HN 0.241 nan 8.360 nan 0.000 0.408 71 D N 1.192 121.745 120.400 0.256 0.000 3.061 71 D HA -0.070 4.569 4.640 -0.002 0.000 0.243 71 D C 0.015 176.540 176.300 0.375 0.000 1.572 71 D CA -0.106 54.081 54.000 0.311 0.000 1.269 71 D CB 0.177 41.068 40.800 0.151 0.000 1.023 71 D HN 0.235 nan 8.370 nan 0.000 0.280 72 N N 1.127 119.942 118.700 0.192 0.000 2.416 72 N HA 0.034 4.773 4.740 -0.002 0.000 0.265 72 N C 1.176 176.695 175.510 0.016 0.000 1.195 72 N CA 0.015 53.145 53.050 0.134 0.000 0.943 72 N CB 0.440 38.977 38.487 0.084 0.000 1.115 72 N HN 0.432 nan 8.380 nan 0.000 0.481 73 I N 0.698 121.179 120.570 -0.148 0.000 3.291 73 I HA 0.016 4.185 4.170 -0.002 0.000 0.279 73 I C 0.586 176.606 176.117 -0.162 0.000 1.294 73 I CA 0.771 61.865 61.300 -0.344 0.000 1.428 73 I CB -0.184 37.318 38.000 -0.832 0.000 1.070 73 I HN 0.320 nan 8.210 nan 0.000 0.478 74 N N 0.002 118.660 118.700 -0.070 0.000 2.236 74 N HA 0.247 4.986 4.740 -0.002 0.000 0.196 74 N C -0.658 174.856 175.510 0.008 0.000 1.114 74 N CA -0.083 52.952 53.050 -0.025 0.000 0.859 74 N CB 1.168 39.651 38.487 -0.006 0.000 0.982 74 N HN 0.108 nan 8.380 nan 0.000 0.493 75 V N 1.251 121.176 119.914 0.019 0.000 2.686 75 V HA 0.274 4.393 4.120 -0.002 0.000 0.306 75 V C -0.222 175.897 176.094 0.041 0.000 1.065 75 V CA -0.942 61.376 62.300 0.031 0.000 0.894 75 V CB 2.272 34.113 31.823 0.029 0.000 1.004 75 V HN -0.271 nan 8.190 nan 0.000 0.424 76 V N 4.265 124.202 119.914 0.039 0.000 2.415 76 V HA 0.186 4.305 4.120 -0.002 0.000 0.267 76 V C 0.998 177.094 176.094 0.002 0.000 1.042 76 V CA 0.343 62.655 62.300 0.019 0.000 1.000 76 V CB 0.681 32.504 31.823 -0.001 0.000 1.015 76 V HN 1.029 nan 8.190 nan 0.000 0.478 77 E N 3.429 123.629 120.200 -0.000 0.000 2.473 77 E HA 0.270 4.619 4.350 -0.002 0.000 0.204 77 E C 1.571 178.163 176.600 -0.014 0.000 0.994 77 E CA 0.635 57.036 56.400 0.003 0.000 0.945 77 E CB 0.821 30.534 29.700 0.021 0.000 0.990 77 E HN 1.021 nan 8.360 nan 0.000 0.493 78 G N 1.638 110.415 108.800 -0.038 0.000 2.205 78 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.180 78 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.180 78 G C 0.504 175.369 174.900 -0.058 0.000 1.004 78 G CA -0.000 45.069 45.100 -0.052 0.000 0.670 78 G HN 0.229 nan 8.290 nan 0.000 0.496 79 N N 0.336 119.008 118.700 -0.047 0.000 2.187 79 N HA 0.323 5.062 4.740 -0.002 0.000 0.212 79 N C 0.080 175.558 175.510 -0.052 0.000 1.152 79 N CA -0.193 52.835 53.050 -0.037 0.000 0.872 79 N CB 0.596 39.079 38.487 -0.007 0.000 1.025 79 N HN 0.422 nan 8.380 nan 0.000 0.514 80 E N 1.149 121.283 120.200 -0.109 0.000 2.383 80 E HA 0.183 4.532 4.350 -0.002 0.000 0.264 80 E C -0.361 176.103 176.600 -0.227 0.000 1.050 80 E CA 0.320 56.625 56.400 -0.158 0.000 0.896 80 E CB 0.676 30.172 29.700 -0.339 0.000 0.982 80 E HN 0.126 nan 8.360 nan 0.000 0.424 81 Q N 1.694 121.428 119.800 -0.110 0.000 2.304 81 Q HA 0.404 4.742 4.340 -0.002 0.000 0.270 81 Q C -1.070 175.017 176.000 0.145 0.000 1.035 81 Q CA -0.303 55.450 55.803 -0.083 0.000 0.781 81 Q CB 1.717 30.447 28.738 -0.012 0.000 1.261 81 Q HN 0.489 nan 8.270 nan 0.000 0.444 82 F N 3.622 123.550 119.950 -0.037 0.000 2.411 82 F HA 0.580 5.107 4.527 0.000 0.000 0.352 82 F C 0.001 175.774 175.800 -0.046 0.000 1.123 82 F CA -0.979 56.993 58.000 -0.047 0.000 1.044 82 F CB 1.106 40.076 39.000 -0.050 0.000 1.135 82 F HN 0.283 nan 8.300 nan 0.000 0.461 83 I N 2.214 122.864 120.570 0.134 0.000 2.534 83 I HA 0.172 4.341 4.170 -0.002 0.000 0.288 83 I C -0.280 175.835 176.117 -0.003 0.000 1.077 83 I CA -0.510 60.816 61.300 0.044 0.000 1.051 83 I CB 2.162 40.169 38.000 0.012 0.000 1.234 83 I HN 0.412 nan 8.210 nan 0.000 0.425 84 S N 3.697 119.386 115.700 -0.019 0.000 2.572 84 S HA 0.419 4.888 4.470 -0.002 0.000 0.279 84 S C 0.372 174.935 174.600 -0.062 0.000 1.341 84 S CA -0.587 57.588 58.200 -0.043 0.000 1.043 84 S CB 0.979 64.155 63.200 -0.039 0.000 0.887 84 S HN 0.668 nan 8.310 nan 0.000 0.516 85 A N 2.277 125.058 122.820 -0.065 0.000 2.440 85 A HA 0.350 4.669 4.320 -0.002 0.000 0.251 85 A C 1.269 178.805 177.584 -0.080 0.000 1.089 85 A CA -0.137 51.852 52.037 -0.080 0.000 0.779 85 A CB 0.115 19.085 19.000 -0.051 0.000 1.022 85 A HN 0.922 nan 8.150 nan 0.000 0.492 86 S N 1.397 117.027 115.700 -0.116 0.000 2.470 86 S HA 0.189 4.657 4.470 -0.002 0.000 0.222 86 S C 0.571 175.132 174.600 -0.065 0.000 1.024 86 S CA 0.696 58.840 58.200 -0.094 0.000 0.931 86 S CB -0.004 63.121 63.200 -0.124 0.000 0.791 86 S HN 0.772 nan 8.310 nan 0.000 0.513 87 K N 0.217 120.569 120.400 -0.079 0.000 2.562 87 K HA 0.514 4.833 4.320 -0.002 0.000 0.267 87 K C -1.838 174.789 176.600 0.045 0.000 0.938 87 K CA -0.343 55.941 56.287 -0.004 0.000 0.840 87 K CB 2.088 34.587 32.500 -0.002 0.000 1.390 87 K HN 0.090 nan 8.250 nan 0.000 0.428 88 S N 2.855 118.638 115.700 0.138 0.000 2.482 88 S HA 0.599 5.068 4.470 -0.002 0.000 0.303 88 S C -0.786 173.943 174.600 0.216 0.000 1.091 88 S CA -0.657 57.673 58.200 0.216 0.000 1.057 88 S CB 0.752 64.159 63.200 0.345 0.000 1.031 88 S HN 0.439 nan 8.310 nan 0.000 0.485 89 I N 3.097 123.819 120.570 0.254 0.000 2.476 89 I HA 0.304 4.473 4.170 -0.002 0.000 0.281 89 I C -0.612 175.679 176.117 0.291 0.000 1.040 89 I CA -0.655 60.794 61.300 0.247 0.000 1.094 89 I CB 1.596 39.755 38.000 0.265 0.000 1.219 89 I HN 0.261 nan 8.210 nan 0.000 0.450 90 V N 5.164 125.175 119.914 0.162 0.000 2.732 90 V HA 0.098 4.217 4.120 -0.002 0.000 0.297 90 V C 0.697 176.869 176.094 0.131 0.000 1.060 90 V CA -0.410 61.948 62.300 0.096 0.000 1.038 90 V CB 1.026 32.819 31.823 -0.052 0.000 1.003 90 V HN 0.597 nan 8.190 nan 0.000 0.481 91 H N 7.483 126.489 119.070 -0.106 0.000 3.001 91 H HA 0.021 4.575 4.556 -0.002 0.000 0.334 91 H C -1.425 173.801 175.328 -0.169 0.000 1.034 91 H CA -0.966 54.822 56.048 -0.434 0.000 1.420 91 H CB 1.583 30.927 29.762 -0.696 0.000 1.405 91 H HN 0.410 nan 8.280 nan 0.000 0.593 92 P HA -0.124 nan 4.420 nan 0.000 0.217 92 P C 0.765 178.063 177.300 -0.005 0.000 1.148 92 P CA 1.177 64.154 63.100 -0.206 0.000 0.828 92 P CB 0.338 31.873 31.700 -0.276 0.000 0.783 93 S N -2.237 113.593 115.700 0.217 0.000 2.572 93 S HA 0.083 4.552 4.470 -0.002 0.000 0.228 93 S C 0.301 175.008 174.600 0.178 0.000 0.963 93 S CA -0.651 57.674 58.200 0.209 0.000 0.939 93 S CB -0.890 62.444 63.200 0.224 0.000 0.804 93 S HN 0.192 nan 8.310 nan 0.000 0.480 94 Y N 3.584 123.926 120.300 0.070 0.000 2.721 94 Y HA 0.098 4.647 4.550 -0.002 0.000 0.329 94 Y C 0.259 176.146 175.900 -0.022 0.000 1.211 94 Y CA 0.109 58.204 58.100 -0.009 0.000 1.512 94 Y CB 0.273 38.727 38.460 -0.010 0.000 1.249 94 Y HN 0.063 nan 8.280 nan 0.000 0.549 95 N N 4.071 122.394 118.700 -0.628 0.000 2.518 95 N HA 0.042 4.781 4.740 -0.002 0.000 0.254 95 N C 0.261 175.218 175.510 -0.922 0.000 0.979 95 N CA 0.176 52.857 53.050 -0.615 0.000 0.930 95 N CB 1.426 39.729 38.487 -0.306 0.000 1.152 95 N HN 0.823 nan 8.380 nan 0.000 0.505 96 S N 2.782 117.911 115.700 -0.952 0.000 2.447 96 S HA -0.080 4.389 4.470 -0.002 0.000 0.233 96 S C 1.205 175.610 174.600 -0.324 0.000 1.006 96 S CA 0.737 58.558 58.200 -0.631 0.000 0.957 96 S CB -0.256 62.799 63.200 -0.242 0.000 0.773 96 S HN 0.652 nan 8.310 nan 0.000 0.507 97 N N 1.346 119.868 118.700 -0.297 0.000 2.188 97 N HA -0.063 4.676 4.740 -0.002 0.000 0.184 97 N C 1.610 176.957 175.510 -0.271 0.000 1.018 97 N CA 1.623 54.538 53.050 -0.225 0.000 0.858 97 N CB -0.145 38.236 38.487 -0.176 0.000 0.989 97 N HN 0.760 nan 8.380 nan 0.000 0.426 98 T N -1.981 112.388 114.554 -0.309 0.000 3.023 98 T HA 0.279 4.628 4.350 -0.002 0.000 0.253 98 T C 0.867 175.304 174.700 -0.437 0.000 1.038 98 T CA -0.258 61.630 62.100 -0.352 0.000 0.962 98 T CB 0.090 68.808 68.868 -0.251 0.000 1.018 98 T HN 0.130 nan 8.240 nan 0.000 0.521 99 L N 0.213 121.227 121.223 -0.349 0.000 4.179 99 L HA -0.189 4.150 4.340 -0.002 0.000 0.418 99 L C 0.206 177.051 176.870 -0.042 0.000 1.168 99 L CA 0.194 54.941 54.840 -0.155 0.000 0.972 99 L CB -2.354 39.547 42.059 -0.262 0.000 2.005 99 L HN 0.381 nan 8.230 nan 0.000 0.935 100 N N 2.179 120.815 118.700 -0.108 0.000 2.492 100 N HA 0.065 4.803 4.740 -0.002 0.000 0.262 100 N C 0.751 176.298 175.510 0.062 0.000 1.202 100 N CA 0.688 53.731 53.050 -0.012 0.000 0.926 100 N CB 0.259 38.718 38.487 -0.047 0.000 1.078 100 N HN 0.255 nan 8.380 nan 0.000 0.454 101 N N 0.980 119.721 118.700 0.069 0.000 2.756 101 N HA -0.221 4.518 4.740 -0.002 0.000 0.248 101 N C -1.279 174.201 175.510 -0.048 0.000 1.062 101 N CA 0.412 53.404 53.050 -0.096 0.000 0.696 101 N CB -1.099 37.260 38.487 -0.213 0.000 0.946 101 N HN 0.638 nan 8.380 nan 0.000 0.548 102 D N 1.333 121.750 120.400 0.028 0.000 2.551 102 D HA 0.426 5.065 4.640 -0.002 0.000 0.223 102 D C 0.028 176.225 176.300 -0.172 0.000 1.144 102 D CA 0.119 54.133 54.000 0.023 0.000 1.025 102 D CB -0.225 40.709 40.800 0.222 0.000 1.085 102 D HN 0.502 nan 8.370 nan 0.000 0.506 103 I N 1.934 122.321 120.570 -0.306 0.000 2.775 103 I HA 0.414 4.583 4.170 -0.002 0.000 0.295 103 I C -1.849 174.223 176.117 -0.075 0.000 1.287 103 I CA -0.817 60.348 61.300 -0.226 0.000 1.029 103 I CB 1.763 39.492 38.000 -0.450 0.000 1.282 103 I HN 0.146 nan 8.210 nan 0.000 0.426 104 M N 7.475 127.135 119.600 0.101 0.000 2.465 104 M HA 0.523 5.002 4.480 -0.002 0.000 0.284 104 M C -2.289 174.180 176.300 0.281 0.000 1.212 104 M CA -0.591 54.841 55.300 0.221 0.000 0.910 104 M CB 2.261 34.920 32.600 0.098 0.000 1.725 104 M HN 0.534 nan 8.290 nan 0.000 0.477 105 L N 4.402 125.826 121.223 0.336 0.000 2.331 105 L HA 0.665 5.004 4.340 -0.002 0.000 0.275 105 L C -1.058 176.031 176.870 0.364 0.000 1.022 105 L CA -0.678 54.352 54.840 0.317 0.000 0.812 105 L CB 2.063 44.230 42.059 0.180 0.000 1.257 105 L HN 0.652 nan 8.230 nan 0.000 0.435 106 I N 2.698 123.473 120.570 0.343 0.000 2.478 106 I HA 0.327 4.496 4.170 -0.002 0.000 0.287 106 I C -0.462 175.611 176.117 -0.073 0.000 1.042 106 I CA -0.591 60.795 61.300 0.143 0.000 1.067 106 I CB 2.034 40.081 38.000 0.079 0.000 1.233 106 I HN 0.490 nan 8.210 nan 0.000 0.431 107 K N 6.829 126.954 120.400 -0.458 0.000 2.156 107 K HA 0.605 4.923 4.320 -0.002 0.000 0.271 107 K C -0.994 175.301 176.600 -0.508 0.000 0.995 107 K CA -0.575 55.088 56.287 -1.041 0.000 0.890 107 K CB 1.116 32.754 32.500 -1.436 0.000 1.073 107 K HN 0.543 nan 8.250 nan 0.000 0.454 108 L N 4.897 125.850 121.223 -0.450 0.000 2.350 108 L HA 0.201 4.540 4.340 -0.002 0.000 0.275 108 L C 1.382 178.121 176.870 -0.217 0.000 1.099 108 L CA -0.395 54.301 54.840 -0.241 0.000 0.808 108 L CB 1.036 42.998 42.059 -0.163 0.000 1.149 108 L HN 0.729 nan 8.230 nan 0.000 0.442 109 K N 0.959 121.275 120.400 -0.139 0.000 2.152 109 K HA -0.101 4.218 4.320 -0.002 0.000 0.206 109 K C 0.561 177.108 176.600 -0.089 0.000 1.048 109 K CA 1.281 57.505 56.287 -0.105 0.000 0.933 109 K CB 0.010 32.469 32.500 -0.068 0.000 0.721 109 K HN 0.786 nan 8.250 nan 0.000 0.447 110 S N -0.997 114.656 115.700 -0.078 0.000 2.595 110 S HA 0.625 5.093 4.470 -0.002 0.000 0.281 110 S C -0.779 173.785 174.600 -0.059 0.000 1.117 110 S CA -1.166 56.999 58.200 -0.058 0.000 0.873 110 S CB 2.104 65.283 63.200 -0.036 0.000 1.108 110 S HN 0.139 nan 8.310 nan 0.000 0.477 111 A N 1.459 124.253 122.820 -0.042 0.000 2.488 111 A HA 0.632 4.951 4.320 -0.002 0.000 0.249 111 A C 0.881 178.457 177.584 -0.013 0.000 1.083 111 A CA -0.024 51.997 52.037 -0.028 0.000 0.768 111 A CB -0.814 18.181 19.000 -0.008 0.000 1.017 111 A HN 1.729 nan 8.150 nan 0.000 0.496 112 A N 2.796 125.614 122.820 -0.004 0.000 2.520 112 A HA 0.401 4.720 4.320 -0.002 0.000 0.235 112 A C 0.914 178.505 177.584 0.013 0.000 1.065 112 A CA 0.618 52.661 52.037 0.010 0.000 0.764 112 A CB -0.032 18.984 19.000 0.028 0.000 1.002 112 A HN 1.351 nan 8.150 nan 0.000 0.502 113 S N 2.053 117.758 115.700 0.009 0.000 2.416 113 S HA 0.428 4.897 4.470 -0.002 0.000 0.287 113 S C -0.107 174.504 174.600 0.017 0.000 1.139 113 S CA -0.525 57.680 58.200 0.008 0.000 1.058 113 S CB -0.791 62.408 63.200 -0.002 0.000 0.967 113 S HN 0.476 nan 8.310 nan 0.000 0.495 114 L N 5.800 127.037 121.223 0.024 0.000 2.349 114 L HA 0.464 4.803 4.340 -0.002 0.000 0.275 114 L C 0.298 177.184 176.870 0.026 0.000 1.115 114 L CA -0.516 54.344 54.840 0.033 0.000 0.820 114 L CB 0.378 42.461 42.059 0.040 0.000 1.135 114 L HN 0.798 nan 8.230 nan 0.000 0.445 115 N N -0.691 118.026 118.700 0.029 0.000 3.364 115 N HA 0.203 4.942 4.740 -0.002 0.000 0.294 115 N C 0.081 175.608 175.510 0.029 0.000 1.562 115 N CA -0.577 52.487 53.050 0.023 0.000 0.862 115 N CB 0.515 39.011 38.487 0.014 0.000 1.691 115 N HN 0.212 nan 8.380 nan 0.000 0.572 116 S N -0.524 115.190 115.700 0.024 0.000 2.400 116 S HA -0.125 4.344 4.470 -0.002 0.000 0.232 116 S C 1.299 175.916 174.600 0.028 0.000 1.025 116 S CA 1.207 59.423 58.200 0.026 0.000 0.993 116 S CB -0.411 62.800 63.200 0.020 0.000 0.808 116 S HN 0.507 nan 8.310 nan 0.000 0.478 117 R N 0.024 120.538 120.500 0.023 0.000 2.290 117 R HA 0.247 4.586 4.340 -0.002 0.000 0.197 117 R C -0.631 175.686 176.300 0.028 0.000 0.913 117 R CA 0.222 56.334 56.100 0.020 0.000 1.040 117 R CB 0.609 30.919 30.300 0.016 0.000 0.992 117 R HN 0.147 nan 8.270 nan 0.000 0.500 118 V N 1.227 121.163 119.914 0.037 0.000 2.398 118 V HA 0.591 4.710 4.120 -0.002 0.000 0.282 118 V C -0.813 175.321 176.094 0.067 0.000 1.014 118 V CA -0.731 61.600 62.300 0.052 0.000 0.838 118 V CB 1.326 33.175 31.823 0.044 0.000 1.018 118 V HN 0.168 nan 8.190 nan 0.000 0.432 119 A N 3.377 126.255 122.820 0.097 0.000 2.515 119 A HA 0.923 5.242 4.320 -0.002 0.000 0.298 119 A C -0.066 177.617 177.584 0.165 0.000 1.059 119 A CA -0.410 51.697 52.037 0.116 0.000 0.698 119 A CB 2.021 21.093 19.000 0.120 0.000 1.289 119 A HN 0.908 nan 8.150 nan 0.000 0.404 120 S N 0.456 116.236 115.700 0.132 0.000 2.617 120 S HA 0.664 5.133 4.470 -0.002 0.000 0.269 120 S C -0.184 174.476 174.600 0.100 0.000 1.292 120 S CA -0.325 57.953 58.200 0.130 0.000 1.010 120 S CB 0.972 64.227 63.200 0.091 0.000 0.944 120 S HN 1.243 nan 8.310 nan 0.000 0.536 121 I N 1.328 121.912 120.570 0.024 0.000 2.412 121 I HA 0.444 4.612 4.170 -0.002 0.000 0.296 121 I C -0.110 175.946 176.117 -0.101 0.000 0.987 121 I CA -0.140 61.059 61.300 -0.169 0.000 1.180 121 I CB 1.793 39.435 38.000 -0.597 0.000 1.340 121 I HN 0.774 nan 8.210 nan 0.000 0.455 122 S N 6.826 122.469 115.700 -0.096 0.000 2.564 122 S HA 0.429 4.898 4.470 -0.002 0.000 0.278 122 S C -0.057 174.510 174.600 -0.055 0.000 1.333 122 S CA -0.517 57.651 58.200 -0.053 0.000 1.048 122 S CB 0.302 63.477 63.200 -0.043 0.000 0.900 122 S HN 0.478 nan 8.310 nan 0.000 0.505 123 L N 3.981 125.189 121.223 -0.026 0.000 2.436 123 L HA 0.298 4.637 4.340 -0.002 0.000 0.265 123 L C -1.979 174.885 176.870 -0.011 0.000 1.168 123 L CA -2.004 52.832 54.840 -0.007 0.000 0.815 123 L CB -0.069 41.995 42.059 0.008 0.000 1.109 123 L HN 0.358 nan 8.230 nan 0.000 0.462 124 P HA 0.082 nan 4.420 nan 0.000 0.269 124 P C -0.513 176.783 177.300 -0.006 0.000 1.215 124 P CA -0.274 62.819 63.100 -0.011 0.000 0.780 124 P CB 0.508 32.204 31.700 -0.006 0.000 0.898 128 c N 1.459 120.027 118.600 -0.054 0.000 2.640 128 c HA 0.866 5.435 4.570 -0.002 0.000 0.330 128 c C 1.307 175.332 174.090 -0.108 0.000 1.416 128 c CA 0.421 56.698 56.329 -0.087 0.000 2.396 128 c CB -0.132 42.328 42.510 -0.084 0.000 2.330 128 c HN 1.181 nan 8.230 nan 0.000 0.704 129 A N 0.772 123.491 122.820 -0.168 0.000 2.356 129 A HA 0.718 5.037 4.320 -0.002 0.000 0.323 129 A C -0.099 177.385 177.584 -0.168 0.000 1.119 129 A CA -0.222 51.713 52.037 -0.170 0.000 0.790 129 A CB 0.817 19.684 19.000 -0.223 0.000 1.273 129 A HN 0.836 nan 8.150 nan 0.000 0.452 133 G N 0.414 109.187 108.800 -0.045 0.000 2.268 133 G HA2 -0.118 3.840 3.960 -0.002 0.000 0.240 133 G HA3 -0.118 3.840 3.960 -0.002 0.000 0.240 133 G C 0.592 175.464 174.900 -0.045 0.000 1.010 133 G CA 0.744 45.820 45.100 -0.041 0.000 0.618 133 G HN 1.827 nan 8.290 nan 0.000 0.516 134 T N 3.283 117.801 114.554 -0.060 0.000 2.902 134 T HA 0.401 4.750 4.350 -0.002 0.000 0.301 134 T C 0.333 175.001 174.700 -0.053 0.000 1.012 134 T CA 0.271 62.335 62.100 -0.061 0.000 1.151 134 T CB 1.114 69.929 68.868 -0.087 0.000 0.946 134 T HN 0.312 nan 8.240 nan 0.000 0.542 135 Q N 1.645 121.426 119.800 -0.032 0.000 2.288 135 Q HA 0.366 4.705 4.340 -0.002 0.000 0.254 135 Q C -0.445 175.546 176.000 -0.015 0.000 0.932 135 Q CA -0.140 55.654 55.803 -0.015 0.000 0.902 135 Q CB 1.156 29.900 28.738 0.011 0.000 1.203 135 Q HN 0.727 nan 8.270 nan 0.000 0.415 136 c N 1.965 120.559 118.600 -0.010 0.000 2.779 136 c HA 0.606 5.175 4.570 -0.002 0.000 0.314 136 c C -0.425 173.676 174.090 0.019 0.000 1.231 136 c CA -0.890 55.433 56.329 -0.010 0.000 1.652 136 c CB 1.401 43.889 42.510 -0.038 0.000 2.198 136 c HN 0.745 nan 8.230 nan 0.000 0.483 137 L N 2.533 123.774 121.223 0.031 0.000 2.287 137 L HA 0.693 5.032 4.340 -0.002 0.000 0.287 137 L C -0.758 176.126 176.870 0.024 0.000 1.022 137 L CA 0.047 54.918 54.840 0.052 0.000 0.814 137 L CB 0.272 42.388 42.059 0.095 0.000 1.217 137 L HN 0.564 nan 8.230 nan 0.000 0.420 138 I N 4.291 124.854 120.570 -0.011 0.000 2.441 138 I HA 0.614 4.783 4.170 -0.002 0.000 0.295 138 I C -0.226 175.853 176.117 -0.064 0.000 0.994 138 I CA -0.336 60.947 61.300 -0.029 0.000 1.144 138 I CB 1.900 39.873 38.000 -0.044 0.000 1.314 138 I HN 0.726 nan 8.210 nan 0.000 0.445 139 S N 3.344 119.004 115.700 -0.067 0.000 2.588 139 S HA 1.011 5.480 4.470 -0.002 0.000 0.275 139 S C -0.518 173.963 174.600 -0.200 0.000 1.130 139 S CA -0.744 57.340 58.200 -0.193 0.000 0.855 139 S CB 2.498 65.541 63.200 -0.261 0.000 1.116 139 S HN 1.125 nan 8.310 nan 0.000 0.472 140 G N -0.330 108.253 108.800 -0.361 0.000 2.316 140 G HA2 0.377 4.335 3.960 -0.002 0.000 0.296 140 G HA3 0.377 4.335 3.960 -0.002 0.000 0.296 140 G C -1.389 173.285 174.900 -0.376 0.000 1.399 140 G CA -0.819 44.098 45.100 -0.305 0.000 0.833 140 G HN 0.643 nan 8.290 nan 0.000 0.565 141 W N 1.254 122.512 121.300 -0.070 0.000 3.194 141 W HA 0.391 5.049 4.660 -0.003 0.000 0.408 141 W C 1.092 177.653 176.519 0.071 0.000 1.072 141 W CA -0.111 57.154 57.345 -0.134 0.000 1.953 141 W CB 0.809 29.961 29.460 -0.512 0.000 1.091 141 W HN 0.811 nan 8.180 nan 0.000 0.699 142 G N 1.220 110.194 108.800 0.291 0.000 2.653 142 G HA2 -0.079 3.879 3.960 -0.002 0.000 0.265 142 G HA3 -0.079 3.879 3.960 -0.002 0.000 0.265 142 G C 0.080 175.031 174.900 0.085 0.000 1.237 142 G CA -0.401 44.898 45.100 0.332 0.000 0.946 142 G HN -0.033 nan 8.290 nan 0.000 0.522 143 N N -0.874 117.713 118.700 -0.188 0.000 2.356 143 N HA -0.011 4.727 4.740 -0.002 0.000 0.252 143 N C 1.454 176.827 175.510 -0.230 0.000 1.241 143 N CA 0.813 53.509 53.050 -0.591 0.000 0.861 143 N CB 0.910 39.065 38.487 -0.553 0.000 1.075 143 N HN 0.477 nan 8.380 nan 0.000 0.461 144 T N -0.709 113.720 114.554 -0.208 0.000 3.054 144 T HA 0.229 4.578 4.350 -0.002 0.000 0.255 144 T C 0.272 174.922 174.700 -0.084 0.000 1.035 144 T CA -0.029 62.010 62.100 -0.103 0.000 0.941 144 T CB 0.154 68.980 68.868 -0.069 0.000 1.026 144 T HN 0.192 nan 8.240 nan 0.000 0.533 145 K N 1.538 121.872 120.400 -0.110 0.000 2.206 145 K HA 0.434 4.753 4.320 -0.002 0.000 0.264 145 K C 0.841 177.411 176.600 -0.049 0.000 0.967 145 K CA -0.288 55.958 56.287 -0.068 0.000 0.844 145 K CB 1.920 34.380 32.500 -0.067 0.000 1.099 145 K HN 0.081 nan 8.250 nan 0.000 0.441 146 S N 1.438 117.123 115.700 -0.025 0.000 2.406 146 S HA -0.066 4.402 4.470 -0.002 0.000 0.228 146 S C 0.736 175.333 174.600 -0.004 0.000 1.020 146 S CA 0.857 59.052 58.200 -0.009 0.000 0.965 146 S CB 0.220 63.420 63.200 -0.001 0.000 0.798 146 S HN 0.575 nan 8.310 nan 0.000 0.488 147 S N -0.459 115.236 115.700 -0.008 0.000 2.561 147 S HA 0.614 5.083 4.470 -0.002 0.000 0.303 147 S C 0.074 174.670 174.600 -0.006 0.000 1.110 147 S CA 0.194 58.393 58.200 -0.001 0.000 1.034 147 S CB 0.727 63.928 63.200 0.002 0.000 1.010 147 S HN 1.148 nan 8.310 nan 0.000 0.482 148 G N 3.129 111.930 108.800 0.001 0.000 2.642 148 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.231 148 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.231 148 G C -0.474 174.416 174.900 -0.017 0.000 1.338 148 G CA -0.170 44.931 45.100 0.003 0.000 0.883 148 G HN 1.244 nan 8.290 nan 0.000 0.570 149 T N 0.097 114.642 114.554 -0.015 0.000 3.011 149 T HA 0.651 5.000 4.350 -0.002 0.000 0.303 149 T C -0.653 174.014 174.700 -0.055 0.000 0.997 149 T CA 0.479 62.549 62.100 -0.050 0.000 1.007 149 T CB 1.581 70.498 68.868 0.083 0.000 1.017 149 T HN 1.461 nan 8.240 nan 0.000 0.443 150 S N 2.873 118.463 115.700 -0.183 0.000 2.720 150 S HA 0.602 5.070 4.470 -0.002 0.000 0.278 150 S C -1.726 172.756 174.600 -0.197 0.000 1.172 150 S CA -0.586 57.562 58.200 -0.087 0.000 1.019 150 S CB 0.481 63.657 63.200 -0.039 0.000 1.049 150 S HN 0.555 nan 8.310 nan 0.000 0.483 151 Y N 4.928 125.263 120.300 0.058 0.000 2.328 151 Y HA 0.481 5.030 4.550 -0.002 0.000 0.337 151 Y C -1.691 174.255 175.900 0.075 0.000 1.008 151 Y CA -1.627 56.520 58.100 0.078 0.000 1.129 151 Y CB 1.169 39.686 38.460 0.094 0.000 1.185 151 Y HN 0.506 nan 8.280 nan 0.000 0.476 152 P HA 0.147 nan 4.420 nan 0.000 0.276 152 P C -0.465 176.965 177.300 0.216 0.000 1.244 152 P CA -0.272 62.921 63.100 0.155 0.000 0.801 152 P CB 1.770 33.529 31.700 0.099 0.000 1.006 153 D N -0.425 120.078 120.400 0.173 0.000 2.277 153 D HA 0.021 4.660 4.640 -0.002 0.000 0.209 153 D C 0.813 177.283 176.300 0.282 0.000 0.970 153 D CA 0.804 54.904 54.000 0.167 0.000 0.874 153 D CB 0.249 41.106 40.800 0.095 0.000 0.982 153 D HN 0.254 nan 8.370 nan 0.000 0.504 154 V N -0.060 119.998 119.914 0.241 0.000 2.863 154 V HA 0.384 4.502 4.120 -0.002 0.000 0.307 154 V C 0.146 176.286 176.094 0.077 0.000 1.061 154 V CA -1.203 61.240 62.300 0.239 0.000 1.024 154 V CB 1.582 33.468 31.823 0.104 0.000 1.049 154 V HN -0.128 nan 8.190 nan 0.000 0.471 155 L N 3.233 124.371 121.223 -0.141 0.000 2.410 155 L HA 0.421 4.760 4.340 -0.002 0.000 0.273 155 L C 0.200 176.783 176.870 -0.480 0.000 1.152 155 L CA 0.570 54.941 54.840 -0.781 0.000 0.855 155 L CB 0.026 41.584 42.059 -0.836 0.000 1.129 155 L HN 0.728 nan 8.230 nan 0.000 0.463 156 K N 3.937 124.032 120.400 -0.509 0.000 2.156 156 K HA 0.529 4.848 4.320 -0.002 0.000 0.254 156 K C -1.098 175.225 176.600 -0.461 0.000 0.950 156 K CA -0.388 55.667 56.287 -0.387 0.000 0.849 156 K CB 1.666 34.015 32.500 -0.252 0.000 1.100 156 K HN 0.606 nan 8.250 nan 0.000 0.434 157 c N 1.916 120.139 118.600 -0.629 0.000 2.712 157 c HA 0.647 5.216 4.570 -0.002 0.000 0.308 157 c C -1.044 172.665 174.090 -0.635 0.000 1.201 157 c CA -0.843 55.059 56.329 -0.713 0.000 1.554 157 c CB 1.319 43.218 42.510 -1.017 0.000 2.117 157 c HN 0.731 nan 8.230 nan 0.000 0.480 158 L N 3.433 124.512 121.223 -0.240 0.000 2.470 158 L HA 0.570 4.909 4.340 -0.002 0.000 0.268 158 L C -1.007 175.934 176.870 0.119 0.000 0.964 158 L CA -0.180 54.666 54.840 0.009 0.000 0.839 158 L CB 1.216 43.299 42.059 0.040 0.000 1.276 158 L HN 0.463 nan 8.230 nan 0.000 0.403 159 K N 4.022 124.568 120.400 0.243 0.000 2.258 159 K HA 0.827 5.146 4.320 -0.002 0.000 0.284 159 K C -0.794 175.950 176.600 0.239 0.000 1.051 159 K CA -0.204 56.204 56.287 0.201 0.000 0.923 159 K CB 1.524 34.143 32.500 0.199 0.000 1.046 159 K HN 0.748 nan 8.250 nan 0.000 0.474 160 A N 4.987 127.880 122.820 0.122 0.000 2.520 160 A HA 0.590 4.909 4.320 -0.002 0.000 0.298 160 A C -2.753 174.771 177.584 -0.100 0.000 1.051 160 A CA -1.412 50.633 52.037 0.013 0.000 0.690 160 A CB 1.831 20.837 19.000 0.010 0.000 1.281 160 A HN 0.375 nan 8.150 nan 0.000 0.402 161 P HA 0.457 nan 4.420 nan 0.000 0.281 161 P C -0.455 176.784 177.300 -0.101 0.000 1.249 161 P CA -0.305 62.711 63.100 -0.140 0.000 0.810 161 P CB 0.804 32.411 31.700 -0.155 0.000 1.008 162 I N 1.968 122.512 120.570 -0.043 0.000 2.618 162 I HA 0.044 4.213 4.170 -0.002 0.000 0.284 162 I C 0.942 177.067 176.117 0.014 0.000 1.146 162 I CA -0.031 61.287 61.300 0.030 0.000 1.425 162 I CB -0.101 37.854 38.000 -0.074 0.000 1.383 162 I HN 0.128 nan 8.210 nan 0.000 0.562 163 L N 5.390 126.656 121.223 0.072 0.000 2.399 163 L HA 0.283 4.622 4.340 -0.002 0.000 0.265 163 L C 0.762 177.665 176.870 0.056 0.000 1.089 163 L CA -0.598 54.265 54.840 0.038 0.000 0.802 163 L CB 1.220 43.302 42.059 0.039 0.000 1.180 163 L HN 0.696 nan 8.230 nan 0.000 0.454 164 S N -0.688 115.031 115.700 0.032 0.000 2.563 164 S HA -0.030 4.439 4.470 -0.002 0.000 0.284 164 S C 0.591 175.226 174.600 0.058 0.000 1.331 164 S CA -0.639 57.581 58.200 0.033 0.000 1.047 164 S CB 0.726 63.938 63.200 0.020 0.000 0.859 164 S HN 0.589 nan 8.310 nan 0.000 0.514 165 D N 2.065 122.501 120.400 0.061 0.000 2.123 165 D HA -0.138 4.501 4.640 -0.002 0.000 0.196 165 D C 2.327 178.669 176.300 0.069 0.000 0.992 165 D CA 1.932 55.980 54.000 0.080 0.000 0.833 165 D CB -0.645 40.197 40.800 0.070 0.000 0.954 165 D HN 0.789 nan 8.370 nan 0.000 0.455 166 S N 0.674 116.403 115.700 0.048 0.000 2.356 166 S HA -0.186 4.283 4.470 -0.002 0.000 0.223 166 S C 2.181 176.803 174.600 0.036 0.000 1.032 166 S CA 1.922 60.145 58.200 0.040 0.000 1.005 166 S CB -0.583 62.633 63.200 0.026 0.000 0.867 166 S HN 0.293 nan 8.310 nan 0.000 0.449 167 S N 0.781 116.500 115.700 0.031 0.000 2.382 167 S HA -0.143 4.326 4.470 -0.002 0.000 0.228 167 S C 2.160 176.775 174.600 0.025 0.000 1.027 167 S CA 0.862 59.073 58.200 0.017 0.000 0.991 167 S CB -1.479 61.728 63.200 0.011 0.000 0.823 167 S HN 0.702 nan 8.310 nan 0.000 0.469 168 c N 2.216 120.854 118.600 0.064 0.000 2.436 168 c HA 0.013 4.582 4.570 -0.002 0.000 0.277 168 c C 2.765 176.944 174.090 0.147 0.000 1.241 168 c CA 1.293 57.688 56.329 0.111 0.000 1.721 168 c CB -1.190 41.398 42.510 0.130 0.000 2.043 168 c HN 0.657 nan 8.230 nan 0.000 0.472 169 K N 0.304 120.777 120.400 0.121 0.000 2.155 169 K HA -0.068 4.251 4.320 -0.002 0.000 0.203 169 K C 2.256 178.909 176.600 0.089 0.000 1.052 169 K CA 1.527 57.894 56.287 0.132 0.000 0.948 169 K CB -0.226 32.336 32.500 0.103 0.000 0.728 169 K HN 0.430 nan 8.250 nan 0.000 0.448 170 S N 1.034 116.759 115.700 0.041 0.000 2.382 170 S HA -0.140 4.329 4.470 -0.002 0.000 0.228 170 S C 2.097 176.663 174.600 -0.056 0.000 1.027 170 S CA 1.242 59.443 58.200 0.001 0.000 0.991 170 S CB -0.150 63.045 63.200 -0.009 0.000 0.823 170 S HN 0.429 nan 8.310 nan 0.000 0.469 171 A N -0.011 122.735 122.820 -0.125 0.000 1.930 171 A HA 0.015 4.334 4.320 -0.002 0.000 0.217 171 A C 0.527 177.775 177.584 -0.560 0.000 1.175 171 A CA 0.983 52.785 52.037 -0.391 0.000 0.627 171 A CB -0.330 18.354 19.000 -0.526 0.000 0.815 171 A HN 0.582 nan 8.150 nan 0.000 0.443 172 Y N -0.174 120.162 120.300 0.060 0.000 2.584 172 Y HA 0.312 4.861 4.550 -0.002 0.000 0.358 172 Y C -2.649 173.327 175.900 0.127 0.000 1.028 172 Y CA -2.749 55.432 58.100 0.135 0.000 1.148 172 Y CB 0.685 39.296 38.460 0.251 0.000 1.126 172 Y HN 0.127 nan 8.280 nan 0.000 0.658 173 P HA 0.099 nan 4.420 nan 0.000 0.268 173 P C 1.069 178.447 177.300 0.128 0.000 1.204 173 P CA 1.193 64.367 63.100 0.123 0.000 0.768 173 P CB 1.117 32.858 31.700 0.068 0.000 0.842 174 G N 2.543 111.406 108.800 0.105 0.000 2.179 174 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.260 174 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.260 174 G C 0.779 175.722 174.900 0.071 0.000 0.977 174 G CA 0.200 45.343 45.100 0.072 0.000 0.641 174 G HN 0.576 nan 8.290 nan 0.000 0.533 175 Q N -0.918 118.966 119.800 0.140 0.000 2.322 175 Q HA 0.324 4.663 4.340 -0.002 0.000 0.250 175 Q C 0.687 176.801 176.000 0.190 0.000 0.853 175 Q CA -0.052 55.817 55.803 0.109 0.000 0.951 175 Q CB 0.940 29.779 28.738 0.169 0.000 1.114 175 Q HN 0.500 nan 8.270 nan 0.000 0.523 176 I N 2.648 123.369 120.570 0.251 0.000 2.342 176 I HA 0.137 4.305 4.170 -0.002 0.000 0.291 176 I C 0.840 177.052 176.117 0.159 0.000 1.010 176 I CA 0.217 61.671 61.300 0.257 0.000 1.308 176 I CB 0.900 39.045 38.000 0.242 0.000 1.400 176 I HN 0.051 nan 8.210 nan 0.000 0.488 177 T N 1.136 115.781 114.554 0.151 0.000 2.937 177 T HA 0.259 4.608 4.350 -0.002 0.000 0.283 177 T C 1.202 175.969 174.700 0.113 0.000 1.012 177 T CA -0.166 61.995 62.100 0.102 0.000 0.997 177 T CB 1.395 70.308 68.868 0.074 0.000 1.136 177 T HN 0.580 nan 8.240 nan 0.000 0.551 178 S N 0.386 116.133 115.700 0.079 0.000 2.500 178 S HA -0.100 4.369 4.470 -0.002 0.000 0.239 178 S C 1.065 175.720 174.600 0.092 0.000 0.989 178 S CA 0.521 58.763 58.200 0.071 0.000 0.951 178 S CB -0.732 62.485 63.200 0.030 0.000 0.759 178 S HN 0.706 nan 8.310 nan 0.000 0.523 179 N N 0.901 119.672 118.700 0.119 0.000 2.268 179 N HA 0.350 5.089 4.740 -0.002 0.000 0.204 179 N C -0.354 175.316 175.510 0.266 0.000 1.124 179 N CA 0.288 53.450 53.050 0.186 0.000 0.838 179 N CB 0.191 38.803 38.487 0.207 0.000 0.994 179 N HN 0.553 nan 8.380 nan 0.000 0.489 180 M N 0.180 119.927 119.600 0.244 0.000 2.572 180 M HA 0.469 4.947 4.480 -0.002 0.000 0.299 180 M C -1.128 175.351 176.300 0.298 0.000 1.205 180 M CA -1.041 54.399 55.300 0.233 0.000 0.876 180 M CB 2.528 35.260 32.600 0.221 0.000 1.728 180 M HN -0.054 nan 8.290 nan 0.000 0.458 181 F N -1.079 118.946 119.950 0.125 0.000 2.629 181 F HA 0.866 5.391 4.527 -0.002 0.000 0.316 181 F C -1.405 174.463 175.800 0.115 0.000 1.081 181 F CA -1.179 56.882 58.000 0.102 0.000 0.954 181 F CB 0.889 39.944 39.000 0.093 0.000 1.337 181 F HN 0.488 nan 8.300 nan 0.000 0.474 182 c N 2.001 120.728 118.600 0.211 0.000 2.366 182 c HA 0.915 5.484 4.570 -0.002 0.000 0.345 182 c C 0.048 174.315 174.090 0.295 0.000 1.209 182 c CA -0.139 56.262 56.329 0.121 0.000 2.050 182 c CB 0.599 43.162 42.510 0.089 0.000 2.359 182 c HN 1.020 nan 8.230 nan 0.000 0.527 183 A N 2.360 125.349 122.820 0.281 0.000 2.499 183 A HA 0.639 4.958 4.320 -0.002 0.000 0.280 183 A C -1.504 176.138 177.584 0.096 0.000 1.135 183 A CA -0.319 51.811 52.037 0.154 0.000 0.744 183 A CB 0.282 19.287 19.000 0.009 0.000 1.213 183 A HN 0.807 nan 8.150 nan 0.000 0.434 184 Y N 3.008 123.340 120.300 0.052 0.000 2.385 184 Y HA 0.318 4.866 4.550 -0.002 0.000 0.341 184 Y C 1.256 177.168 175.900 0.021 0.000 0.965 184 Y CA -0.504 57.616 58.100 0.033 0.000 1.180 184 Y CB 1.396 39.874 38.460 0.030 0.000 1.139 184 Y HN 0.661 nan 8.280 nan 0.000 0.502 185 L N 2.242 123.530 121.223 0.108 0.000 2.191 185 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 185 L C 2.270 179.180 176.870 0.066 0.000 1.103 185 L CA 1.172 56.047 54.840 0.058 0.000 0.769 185 L CB -0.142 41.931 42.059 0.024 0.000 0.908 185 L HN 0.725 nan 8.230 nan 0.000 0.438 186 E N 1.221 121.482 120.200 0.102 0.000 2.347 186 E HA -0.025 4.324 4.350 -0.002 0.000 0.196 186 E C 0.870 177.503 176.600 0.055 0.000 1.008 186 E CA 0.814 57.254 56.400 0.067 0.000 0.852 186 E CB -0.111 29.627 29.700 0.063 0.000 0.783 186 E HN 0.316 nan 8.360 nan 0.000 0.505 187 G N 1.705 110.557 108.800 0.087 0.000 3.439 187 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.684 187 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.684 187 G C -0.793 174.131 174.900 0.039 0.000 1.005 187 G CA -0.161 44.977 45.100 0.065 0.000 0.837 187 G HN 0.240 nan 8.290 nan 0.000 0.470 188 K N 0.435 120.853 120.400 0.029 0.000 7.036 188 K HA 0.013 4.332 4.320 -0.002 0.000 0.759 188 K C -0.505 176.204 176.600 0.183 0.000 2.417 188 K CA 1.425 57.750 56.287 0.063 0.000 1.750 188 K CB -0.191 32.275 32.500 -0.057 0.000 1.984 188 K HN 1.108 nan 8.250 nan 0.000 0.300 189 D N 0.161 120.641 120.400 0.133 0.000 2.710 189 D HA 0.294 4.932 4.640 -0.002 0.000 0.276 189 D C -0.799 175.568 176.300 0.112 0.000 1.267 189 D CA 0.173 54.259 54.000 0.143 0.000 0.772 189 D CB 1.335 42.196 40.800 0.102 0.000 1.299 189 D HN 0.317 nan 8.370 nan 0.000 0.421 190 S N -0.245 115.542 115.700 0.144 0.000 2.661 190 S HA 0.739 5.207 4.470 -0.002 0.000 0.265 190 S C 0.228 174.869 174.600 0.070 0.000 1.225 190 S CA -0.381 57.889 58.200 0.117 0.000 0.986 190 S CB 1.341 64.656 63.200 0.193 0.000 1.008 190 S HN 0.755 nan 8.310 nan 0.000 0.565 191 c N -0.864 117.782 118.600 0.076 0.000 3.293 191 c HA 0.431 4.999 4.570 -0.002 0.000 0.362 191 c C -1.341 172.825 174.090 0.125 0.000 1.539 191 c CA -0.577 55.792 56.329 0.067 0.000 1.201 191 c CB 0.730 43.257 42.510 0.027 0.000 1.770 191 c HN 0.945 nan 8.230 nan 0.000 0.440 192 Q N 0.648 120.535 119.800 0.145 0.000 2.304 192 Q HA 0.334 4.672 4.340 -0.002 0.000 0.301 192 Q C 1.138 177.354 176.000 0.360 0.000 1.063 192 Q CA 1.773 57.719 55.803 0.239 0.000 0.947 192 Q CB -0.011 28.884 28.738 0.261 0.000 1.201 192 Q HN 1.691 nan 8.270 nan 0.000 0.389 193 G N 3.172 112.195 108.800 0.373 0.000 2.268 193 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.240 193 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.240 193 G C 0.505 175.675 174.900 0.450 0.000 1.010 193 G CA 0.276 45.655 45.100 0.465 0.000 0.618 193 G HN 0.600 nan 8.290 nan 0.000 0.516 194 D N 1.138 121.726 120.400 0.314 0.000 2.323 194 D HA 0.180 4.819 4.640 -0.002 0.000 0.209 194 D C 1.398 177.830 176.300 0.220 0.000 0.973 194 D CA 0.780 54.929 54.000 0.248 0.000 0.874 194 D CB -0.031 40.872 40.800 0.173 0.000 0.930 194 D HN 0.371 nan 8.370 nan 0.000 0.521 195 S N -0.304 115.535 115.700 0.233 0.000 2.642 195 S HA 0.205 4.674 4.470 -0.002 0.000 0.308 195 S C 1.575 176.223 174.600 0.080 0.000 1.255 195 S CA 0.963 59.300 58.200 0.227 0.000 1.057 195 S CB 0.532 63.950 63.200 0.363 0.000 0.785 195 S HN 0.512 nan 8.310 nan 0.000 0.500 196 G N 2.442 111.276 108.800 0.056 0.000 2.225 196 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.254 196 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.254 196 G C 0.445 175.393 174.900 0.080 0.000 0.988 196 G CA 0.022 45.122 45.100 0.000 0.000 0.625 196 G HN 1.144 nan 8.290 nan 0.000 0.527 197 G N 0.806 109.682 108.800 0.127 0.000 2.651 197 G HA2 0.581 4.540 3.960 -0.002 0.000 0.260 197 G HA3 0.581 4.540 3.960 -0.002 0.000 0.260 197 G C -1.873 173.122 174.900 0.159 0.000 1.216 197 G CA -0.205 44.983 45.100 0.146 0.000 0.913 197 G HN 0.360 nan 8.290 nan 0.000 0.535 198 P HA 0.307 nan 4.420 nan 0.000 0.282 198 P C -0.813 176.557 177.300 0.116 0.000 1.249 198 P CA -0.365 62.840 63.100 0.176 0.000 0.806 198 P CB 1.846 33.740 31.700 0.324 0.000 0.984 199 V N 3.644 123.604 119.914 0.076 0.000 2.349 199 V HA 0.218 4.336 4.120 -0.002 0.000 0.284 199 V C 0.252 176.360 176.094 0.024 0.000 1.014 199 V CA -0.662 61.637 62.300 -0.002 0.000 0.826 199 V CB 1.752 33.521 31.823 -0.089 0.000 1.009 199 V HN 0.276 nan 8.190 nan 0.000 0.431 200 V N 4.218 124.139 119.914 0.012 0.000 2.417 200 V HA 0.509 4.628 4.120 -0.002 0.000 0.291 200 V C -0.242 175.838 176.094 -0.023 0.000 1.024 200 V CA -0.270 62.009 62.300 -0.035 0.000 0.861 200 V CB 1.706 33.482 31.823 -0.078 0.000 0.985 200 V HN 0.996 nan 8.190 nan 0.000 0.436 201 c N 2.541 121.113 118.600 -0.046 0.000 2.431 201 c HA 0.513 5.081 4.570 -0.002 0.000 0.321 201 c C 0.833 174.894 174.090 -0.048 0.000 1.202 201 c CA -0.899 55.402 56.329 -0.047 0.000 1.398 201 c CB 0.767 43.231 42.510 -0.078 0.000 2.047 201 c HN 0.992 nan 8.230 nan 0.000 0.465 202 S N 1.351 117.032 115.700 -0.032 0.000 3.559 202 S HA -0.110 4.358 4.470 -0.002 0.000 0.369 202 S C 1.284 175.863 174.600 -0.034 0.000 0.987 202 S CA 1.612 59.795 58.200 -0.029 0.000 1.187 202 S CB -1.476 61.703 63.200 -0.035 0.000 0.914 202 S HN 2.448 nan 8.310 nan 0.000 0.480 203 G N -0.774 108.004 108.800 -0.036 0.000 2.168 203 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.263 203 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.263 203 G C 0.068 174.915 174.900 -0.088 0.000 0.977 203 G CA 0.949 46.018 45.100 -0.051 0.000 0.659 203 G HN 0.598 nan 8.290 nan 0.000 0.533 210 Q N 2.208 122.030 119.800 0.036 0.000 2.396 210 Q HA 0.481 4.820 4.340 -0.002 0.000 0.209 210 Q C 0.610 176.781 176.000 0.284 0.000 0.906 210 Q CA 0.807 56.645 55.803 0.058 0.000 0.927 210 Q CB 1.712 30.387 28.738 -0.104 0.000 1.069 210 Q HN 0.745 nan 8.270 nan 0.000 0.523 211 G N 0.249 109.246 108.800 0.328 0.000 2.660 211 G HA2 0.678 4.637 3.960 -0.002 0.000 0.294 211 G HA3 0.678 4.637 3.960 -0.002 0.000 0.294 211 G C -1.308 173.740 174.900 0.246 0.000 1.369 211 G CA -0.529 44.837 45.100 0.443 0.000 0.912 211 G HN 0.015 nan 8.290 nan 0.000 0.479 212 I N 0.724 121.443 120.570 0.249 0.000 2.498 212 I HA 0.246 4.415 4.170 -0.002 0.000 0.290 212 I C -0.012 176.278 176.117 0.287 0.000 1.032 212 I CA -1.108 60.320 61.300 0.213 0.000 1.073 212 I CB 2.482 40.568 38.000 0.143 0.000 1.251 212 I HN 0.154 nan 8.210 nan 0.000 0.426 213 V N 5.068 125.166 119.914 0.306 0.000 2.475 213 V HA -0.032 4.086 4.120 -0.002 0.000 0.292 213 V C 0.809 177.004 176.094 0.168 0.000 1.003 213 V CA 0.797 63.251 62.300 0.257 0.000 1.120 213 V CB 0.588 32.560 31.823 0.247 0.000 0.937 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.041 120.744 115.700 0.004 0.000 3.142 214 S HA 0.365 4.833 4.470 -0.002 0.000 0.223 214 S C 0.036 174.733 174.600 0.161 0.000 0.939 214 S CA 0.120 58.446 58.200 0.209 0.000 0.826 214 S CB 0.542 63.874 63.200 0.220 0.000 0.823 214 S HN 0.885 nan 8.310 nan 0.000 0.612 215 W N -0.210 120.900 121.300 -0.316 0.000 2.871 215 W HA 0.632 5.291 4.660 -0.002 0.000 0.416 215 W C -0.237 176.059 176.519 -0.371 0.000 1.108 215 W CA -0.321 56.832 57.345 -0.319 0.000 1.179 215 W CB 0.166 29.436 29.460 -0.317 0.000 1.479 215 W HN 0.656 nan 8.180 nan 0.000 0.598 216 G N 0.165 108.852 108.800 -0.188 0.000 2.323 216 G HA2 0.430 4.388 3.960 -0.002 0.000 0.291 216 G HA3 0.430 4.388 3.960 -0.002 0.000 0.291 216 G C -1.944 172.999 174.900 0.071 0.000 1.278 216 G CA 0.112 44.981 45.100 -0.385 0.000 0.860 216 G HN 0.848 nan 8.290 nan 0.000 0.504 220 c N 0.859 119.482 118.600 0.040 0.000 3.370 220 c HA 0.792 5.361 4.570 -0.002 0.000 0.190 220 c C -0.556 173.554 174.090 0.033 0.000 1.647 220 c CA -0.654 55.695 56.329 0.033 0.000 1.277 220 c CB -0.697 41.827 42.510 0.023 0.000 2.037 220 c HN 0.626 nan 8.230 nan 0.000 0.537 221 Q N 0.372 120.194 119.800 0.037 0.000 2.896 221 Q HA 0.123 4.462 4.340 -0.002 0.000 0.241 221 Q C -1.034 174.978 176.000 0.020 0.000 0.999 221 Q CA -0.364 55.454 55.803 0.025 0.000 0.912 221 Q CB 0.828 29.581 28.738 0.024 0.000 2.012 221 Q HN 0.621 nan 8.270 nan 0.000 0.489 222 K N 1.870 122.277 120.400 0.011 0.000 2.489 222 K HA 0.003 4.322 4.320 -0.002 0.000 0.278 222 K C 0.203 176.791 176.600 -0.020 0.000 1.000 222 K CA 0.555 56.846 56.287 0.006 0.000 1.012 222 K CB 0.227 32.728 32.500 0.002 0.000 0.903 222 K HN 0.604 nan 8.250 nan 0.000 0.485 223 N N 2.126 120.809 118.700 -0.028 0.000 2.753 223 N HA -0.186 4.552 4.740 -0.002 0.000 0.251 223 N C -1.233 174.179 175.510 -0.163 0.000 1.097 223 N CA 1.316 54.319 53.050 -0.079 0.000 0.786 223 N CB -0.657 37.782 38.487 -0.080 0.000 1.137 223 N HN 0.587 nan 8.380 nan 0.000 0.566 224 K N 0.420 120.756 120.400 -0.107 0.000 2.762 224 K HA 0.250 4.569 4.320 -0.002 0.000 0.180 224 K C -2.421 174.199 176.600 0.034 0.000 1.067 224 K CA -1.125 55.090 56.287 -0.121 0.000 0.973 224 K CB 1.847 34.335 32.500 -0.020 0.000 1.290 224 K HN 0.076 nan 8.250 nan 0.000 0.604 225 P HA 0.034 nan 4.420 nan 0.000 0.274 225 P C 0.278 177.586 177.300 0.013 0.000 1.256 225 P CA -0.211 62.927 63.100 0.063 0.000 0.795 225 P CB 0.728 32.460 31.700 0.053 0.000 1.038 226 G N -0.080 108.696 108.800 -0.040 0.000 2.491 226 G HA2 0.374 4.333 3.960 -0.002 0.000 0.242 226 G HA3 0.374 4.333 3.960 -0.002 0.000 0.242 226 G C -0.456 174.015 174.900 -0.715 0.000 1.266 226 G CA -0.308 44.570 45.100 -0.370 0.000 0.844 226 G HN 0.336 nan 8.290 nan 0.000 0.571 227 V N 2.095 121.256 119.914 -1.256 0.000 2.513 227 V HA 0.513 4.632 4.120 -0.002 0.000 0.299 227 V C -0.925 174.338 176.094 -1.386 0.000 1.035 227 V CA -0.644 60.864 62.300 -1.321 0.000 0.889 227 V CB 1.094 31.619 31.823 -2.163 0.000 0.988 227 V HN 0.639 nan 8.190 nan 0.000 0.440 228 Y N 0.502 120.400 120.300 -0.670 0.000 2.477 228 Y HA 0.476 5.025 4.550 -0.002 0.000 0.347 228 Y C 0.675 176.339 175.900 -0.393 0.000 0.981 228 Y CA -0.875 56.858 58.100 -0.612 0.000 1.033 228 Y CB 1.952 39.751 38.460 -1.101 0.000 1.245 228 Y HN 0.556 nan 8.280 nan 0.000 0.455 229 T N 2.739 117.326 114.554 0.054 0.000 2.888 229 T HA 0.052 4.400 4.350 -0.002 0.000 0.301 229 T C 0.078 174.995 174.700 0.362 0.000 1.001 229 T CA -0.428 61.780 62.100 0.181 0.000 1.147 229 T CB 0.201 69.138 68.868 0.115 0.000 0.931 229 T HN 0.393 nan 8.240 nan 0.000 0.541 230 K N 3.903 124.595 120.400 0.486 0.000 2.183 230 K HA 0.214 4.533 4.320 -0.002 0.000 0.272 230 K C 0.956 177.845 176.600 0.481 0.000 1.113 230 K CA -0.321 56.315 56.287 0.582 0.000 0.949 230 K CB -0.079 32.689 32.500 0.448 0.000 1.365 230 K HN 0.390 nan 8.250 nan 0.000 0.420 231 V N 3.144 123.318 119.914 0.434 0.000 2.490 231 V HA -0.329 3.789 4.120 -0.002 0.000 0.250 231 V C 2.314 178.590 176.094 0.304 0.000 1.061 231 V CA 1.827 64.369 62.300 0.403 0.000 1.064 231 V CB -0.960 31.020 31.823 0.261 0.000 0.670 231 V HN 0.983 nan 8.190 nan 0.000 0.461 232 c N 0.310 119.008 118.600 0.162 0.000 2.419 232 c HA -0.084 4.485 4.570 -0.002 0.000 0.283 232 c C 2.302 176.399 174.090 0.013 0.000 1.373 232 c CA 0.591 56.958 56.329 0.065 0.000 1.781 232 c CB -1.660 40.851 42.510 0.001 0.000 1.886 232 c HN 0.562 nan 8.230 nan 0.000 0.520 233 N N 0.212 118.873 118.700 -0.064 0.000 2.459 233 N HA -0.001 4.738 4.740 -0.002 0.000 0.181 233 N C 0.824 176.058 175.510 -0.461 0.000 1.046 233 N CA 1.138 53.988 53.050 -0.332 0.000 0.904 233 N CB -0.398 37.740 38.487 -0.581 0.000 0.964 233 N HN 0.763 nan 8.380 nan 0.000 0.444 234 Y N -1.027 119.357 120.300 0.139 0.000 2.500 234 Y HA 0.160 4.709 4.550 -0.002 0.000 0.246 234 Y C 1.884 177.953 175.900 0.282 0.000 1.146 234 Y CA -0.413 57.843 58.100 0.260 0.000 1.230 234 Y CB -0.059 38.582 38.460 0.302 0.000 1.214 234 Y HN -0.131 nan 8.280 nan 0.000 0.526 235 V N -3.013 117.048 119.914 0.245 0.000 2.343 235 V HA -0.218 3.901 4.120 -0.002 0.000 0.247 235 V C 1.991 178.156 176.094 0.119 0.000 1.051 235 V CA 2.259 64.654 62.300 0.158 0.000 1.036 235 V CB -1.073 30.799 31.823 0.083 0.000 0.654 235 V HN 0.244 nan 8.190 nan 0.000 0.451 236 S N -0.392 115.382 115.700 0.124 0.000 2.359 236 S HA -0.226 4.243 4.470 -0.002 0.000 0.224 236 S C 1.416 176.094 174.600 0.131 0.000 1.035 236 S CA 1.899 60.156 58.200 0.095 0.000 1.018 236 S CB -0.694 62.559 63.200 0.088 0.000 0.876 236 S HN 0.908 nan 8.310 nan 0.000 0.448 237 W N 2.286 123.625 121.300 0.066 0.000 2.358 237 W HA -0.066 4.593 4.660 -0.002 0.000 0.303 237 W C 1.683 178.212 176.519 0.017 0.000 1.208 237 W CA 0.978 58.367 57.345 0.075 0.000 1.274 237 W CB -0.536 29.058 29.460 0.222 0.000 1.138 237 W HN 0.192 nan 8.180 nan 0.000 0.515 238 I N 0.899 121.422 120.570 -0.078 0.000 2.142 238 I HA -0.360 3.808 4.170 -0.002 0.000 0.240 238 I C 2.514 178.352 176.117 -0.464 0.000 1.078 238 I CA 1.864 62.904 61.300 -0.434 0.000 1.343 238 I CB -0.650 37.288 38.000 -0.102 0.000 1.046 238 I HN -0.073 nan 8.210 nan 0.000 0.405 239 K N 0.287 120.539 120.400 -0.248 0.000 2.057 239 K HA -0.219 4.100 4.320 -0.002 0.000 0.207 239 K C 2.192 178.632 176.600 -0.268 0.000 1.049 239 K CA 1.457 57.604 56.287 -0.232 0.000 0.931 239 K CB -0.200 32.228 32.500 -0.119 0.000 0.714 239 K HN 0.393 nan 8.250 nan 0.000 0.440 240 Q N -0.107 119.553 119.800 -0.233 0.000 2.079 240 Q HA -0.106 4.233 4.340 -0.002 0.000 0.200 240 Q C 2.075 177.890 176.000 -0.308 0.000 0.974 240 Q CA 1.750 57.431 55.803 -0.203 0.000 0.840 240 Q CB -0.027 28.646 28.738 -0.109 0.000 0.898 240 Q HN 0.279 nan 8.270 nan 0.000 0.430 241 T N 1.042 115.282 114.554 -0.525 0.000 2.737 241 T HA -0.097 4.252 4.350 -0.002 0.000 0.265 241 T C 1.837 176.162 174.700 -0.625 0.000 1.038 241 T CA 0.933 62.669 62.100 -0.608 0.000 1.144 241 T CB -0.173 68.077 68.868 -1.031 0.000 0.866 241 T HN 0.191 nan 8.240 nan 0.000 0.434 242 I N 1.346 121.403 120.570 -0.855 0.000 2.226 242 I HA -0.197 3.972 4.170 -0.002 0.000 0.245 242 I C 2.853 178.720 176.117 -0.417 0.000 1.100 242 I CA 1.132 61.799 61.300 -1.055 0.000 1.374 242 I CB -0.410 36.902 38.000 -1.146 0.000 1.057 242 I HN 0.198 nan 8.210 nan 0.000 0.413 243 A N -0.604 122.040 122.820 -0.293 0.000 2.019 243 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 243 A C 2.275 179.815 177.584 -0.074 0.000 1.164 243 A CA 1.808 53.765 52.037 -0.134 0.000 0.644 243 A CB -0.348 18.582 19.000 -0.116 0.000 0.805 243 A HN 0.387 nan 8.150 nan 0.000 0.449 244 S N -0.301 115.340 115.700 -0.099 0.000 2.540 244 S HA 0.184 4.652 4.470 -0.002 0.000 0.218 244 S C 0.422 175.033 174.600 0.017 0.000 0.977 244 S CA -0.487 57.690 58.200 -0.039 0.000 0.918 244 S CB -0.048 63.118 63.200 -0.056 0.000 0.806 244 S HN 0.588 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.742 118.700 0.069 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 245 N CA 0.000 53.184 53.050 0.223 0.000 0.885 245 N CB 0.000 38.678 38.487 0.318 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667