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 1fvd_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK DTYIHWVRQA PGKGLEWVAR DATA SEQUENCE IYPTNGYTRY ADSVKGRFTI SADTSKNTLY LQMNSLRAED TAVYYcSRWG DATA SEQUENCE GDGFYAMDVW GQGTLVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC 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 0.000 176.660 176.600 0.099 0.000 1.382 1 E CA 0.000 56.442 56.400 0.071 0.000 0.976 1 E CB 0.000 29.737 29.700 0.062 0.000 0.812 2 V N 4.392 124.374 119.914 0.113 0.000 2.405 2 V HA 0.212 4.332 4.120 -0.000 0.000 0.264 2 V C 0.091 176.286 176.094 0.169 0.000 1.048 2 V CA 0.346 62.749 62.300 0.172 0.000 0.966 2 V CB 0.313 32.187 31.823 0.085 0.000 1.015 2 V HN 0.578 nan 8.190 nan 0.000 0.477 3 Q N 4.921 124.847 119.800 0.209 0.000 2.683 3 Q HA 0.920 5.260 4.340 -0.000 0.000 0.302 3 Q C -1.726 174.394 176.000 0.201 0.000 1.042 3 Q CA -1.150 54.761 55.803 0.180 0.000 0.773 3 Q CB 2.481 31.289 28.738 0.116 0.000 1.508 3 Q HN 0.382 nan 8.270 nan 0.000 0.459 4 L N 0.615 121.922 121.223 0.140 0.000 2.505 4 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 4 L C -1.758 175.147 176.870 0.059 0.000 0.954 4 L CA -0.445 54.447 54.840 0.087 0.000 0.852 4 L CB 2.622 44.742 42.059 0.103 0.000 1.282 4 L HN 0.695 nan 8.230 nan 0.000 0.403 5 V N 4.195 124.122 119.914 0.023 0.000 2.588 5 V HA 0.685 4.805 4.120 -0.000 0.000 0.304 5 V C -0.617 175.501 176.094 0.041 0.000 1.042 5 V CA -0.658 61.667 62.300 0.042 0.000 0.877 5 V CB 1.947 33.792 31.823 0.036 0.000 0.996 5 V HN 0.756 nan 8.190 nan 0.000 0.425 6 E N 3.133 123.382 120.200 0.082 0.000 2.263 6 E HA 0.847 5.197 4.350 -0.000 0.000 0.264 6 E C -0.902 175.775 176.600 0.128 0.000 0.923 6 E CA -0.812 55.674 56.400 0.144 0.000 0.802 6 E CB 2.367 32.223 29.700 0.260 0.000 1.228 6 E HN 0.649 nan 8.360 nan 0.000 0.417 7 S N -1.617 114.165 115.700 0.136 0.000 2.565 7 S HA 0.698 5.168 4.470 -0.000 0.000 0.269 7 S C 0.380 175.014 174.600 0.056 0.000 1.153 7 S CA -0.333 57.915 58.200 0.081 0.000 0.835 7 S CB 1.366 64.601 63.200 0.058 0.000 1.122 7 S HN 1.293 nan 8.310 nan 0.000 0.462 8 G N -0.214 108.598 108.800 0.019 0.000 2.205 8 G HA2 0.160 4.120 3.960 -0.000 0.000 0.180 8 G HA3 0.160 4.120 3.960 -0.000 0.000 0.180 8 G C 0.550 175.420 174.900 -0.049 0.000 1.004 8 G CA 0.033 45.122 45.100 -0.019 0.000 0.670 8 G HN 1.447 nan 8.290 nan 0.000 0.496 9 G N -0.575 108.207 108.800 -0.030 0.000 2.621 9 G HA2 0.844 4.804 3.960 -0.000 0.000 0.271 9 G HA3 0.844 4.804 3.960 -0.000 0.000 0.271 9 G C 0.527 175.408 174.900 -0.031 0.000 1.236 9 G CA 0.509 45.584 45.100 -0.043 0.000 0.958 9 G HN 1.649 nan 8.290 nan 0.000 0.512 10 G N -1.862 106.925 108.800 -0.022 0.000 2.327 10 G HA2 0.337 4.297 3.960 -0.000 0.000 0.291 10 G HA3 0.337 4.297 3.960 -0.000 0.000 0.291 10 G C -1.430 173.475 174.900 0.008 0.000 1.290 10 G CA -0.965 44.127 45.100 -0.013 0.000 0.857 10 G HN 0.723 nan 8.290 nan 0.000 0.520 11 L N 0.757 121.996 121.223 0.026 0.000 2.331 11 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 11 L C -0.155 176.747 176.870 0.054 0.000 1.106 11 L CA -0.564 54.320 54.840 0.073 0.000 0.824 11 L CB 0.982 43.117 42.059 0.126 0.000 1.142 11 L HN 0.466 nan 8.230 nan 0.000 0.443 12 V N 2.647 122.595 119.914 0.057 0.000 2.925 12 V HA 0.376 4.496 4.120 -0.000 0.000 0.311 12 V C -0.462 175.657 176.094 0.042 0.000 1.104 12 V CA -1.141 61.174 62.300 0.026 0.000 0.954 12 V CB 1.782 33.599 31.823 -0.010 0.000 1.022 12 V HN 0.604 nan 8.190 nan 0.000 0.427 13 Q N 1.798 121.613 119.800 0.025 0.000 2.340 13 Q HA 0.316 4.656 4.340 -0.000 0.000 0.249 13 Q C -2.464 173.549 176.000 0.021 0.000 0.957 13 Q CA -1.591 54.226 55.803 0.024 0.000 0.882 13 Q CB 1.132 29.876 28.738 0.010 0.000 1.235 13 Q HN 0.467 nan 8.270 nan 0.000 0.439 14 P HA -0.095 nan 4.420 nan 0.000 0.261 14 P C 0.485 177.793 177.300 0.014 0.000 1.173 14 P CA 1.202 64.317 63.100 0.026 0.000 0.760 14 P CB 0.212 31.927 31.700 0.025 0.000 0.783 15 G N 1.690 110.499 108.800 0.016 0.000 2.179 15 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.260 15 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.260 15 G C 0.644 175.540 174.900 -0.006 0.000 0.977 15 G CA -0.101 45.004 45.100 0.008 0.000 0.641 15 G HN 0.884 nan 8.290 nan 0.000 0.533 16 G N -0.658 108.134 108.800 -0.014 0.000 2.508 16 G HA2 0.636 4.596 3.960 -0.000 0.000 0.278 16 G HA3 0.636 4.596 3.960 -0.000 0.000 0.278 16 G C 0.010 174.876 174.900 -0.057 0.000 1.389 16 G CA 0.600 45.680 45.100 -0.033 0.000 1.050 16 G HN 0.961 nan 8.290 nan 0.000 0.522 17 S N -1.279 114.372 115.700 -0.083 0.000 2.570 17 S HA 0.716 5.186 4.470 -0.000 0.000 0.286 17 S C -0.994 173.516 174.600 -0.151 0.000 1.099 17 S CA -0.468 57.656 58.200 -0.126 0.000 0.913 17 S CB 1.704 64.837 63.200 -0.112 0.000 1.085 17 S HN 0.454 nan 8.310 nan 0.000 0.480 18 L N 1.682 122.772 121.223 -0.221 0.000 2.466 18 L HA 0.595 4.935 4.340 -0.000 0.000 0.258 18 L C -1.067 175.635 176.870 -0.280 0.000 0.973 18 L CA -0.519 54.180 54.840 -0.235 0.000 0.826 18 L CB 2.364 44.255 42.059 -0.281 0.000 1.372 18 L HN 0.597 nan 8.230 nan 0.000 0.409 19 R N 3.294 123.661 120.500 -0.221 0.000 2.451 19 R HA 0.626 4.966 4.340 -0.000 0.000 0.307 19 R C -1.793 174.404 176.300 -0.172 0.000 0.965 19 R CA -0.565 55.413 56.100 -0.203 0.000 0.865 19 R CB 1.566 31.784 30.300 -0.136 0.000 1.174 19 R HN 0.521 nan 8.270 nan 0.000 0.455 20 L N 1.677 122.747 121.223 -0.255 0.000 2.344 20 L HA 0.494 4.834 4.340 -0.000 0.000 0.272 20 L C 0.181 177.063 176.870 0.020 0.000 1.035 20 L CA -0.306 54.417 54.840 -0.195 0.000 0.807 20 L CB 1.979 43.744 42.059 -0.490 0.000 1.237 20 L HN 0.525 nan 8.230 nan 0.000 0.442 21 S N 0.255 116.053 115.700 0.163 0.000 2.600 21 S HA 0.673 5.143 4.470 -0.000 0.000 0.300 21 S C -1.530 173.217 174.600 0.245 0.000 1.087 21 S CA -0.549 57.770 58.200 0.198 0.000 0.965 21 S CB 1.558 64.852 63.200 0.156 0.000 1.089 21 S HN 0.704 nan 8.310 nan 0.000 0.496 22 c N 3.593 122.242 118.600 0.083 0.000 2.505 22 c HA 0.835 5.405 4.570 -0.000 0.000 0.342 22 c C -0.391 173.618 174.090 -0.134 0.000 1.121 22 c CA -0.292 56.019 56.329 -0.030 0.000 1.306 22 c CB -0.430 41.963 42.510 -0.195 0.000 1.897 22 c HN 0.971 nan 8.230 nan 0.000 0.446 23 A N 4.586 127.342 122.820 -0.106 0.000 2.303 23 A HA 0.876 5.196 4.320 -0.000 0.000 0.320 23 A C -0.001 177.497 177.584 -0.144 0.000 1.192 23 A CA 0.031 51.988 52.037 -0.132 0.000 0.821 23 A CB 0.987 19.938 19.000 -0.083 0.000 1.188 23 A HN 1.907 nan 8.150 nan 0.000 0.492 24 A N 2.217 124.890 122.820 -0.245 0.000 2.292 24 A HA 0.725 5.045 4.320 -0.000 0.000 0.319 24 A C 0.188 177.588 177.584 -0.307 0.000 1.206 24 A CA -0.328 51.486 52.037 -0.372 0.000 0.835 24 A CB 0.548 18.999 19.000 -0.916 0.000 1.164 24 A HN 0.836 nan 8.150 nan 0.000 0.505 25 S N 0.256 115.865 115.700 -0.151 0.000 2.532 25 S HA 0.693 5.163 4.470 -0.000 0.000 0.301 25 S C 0.997 175.653 174.600 0.092 0.000 1.083 25 S CA 0.251 58.422 58.200 -0.048 0.000 1.025 25 S CB 1.606 64.814 63.200 0.014 0.000 1.056 25 S HN 2.204 nan 8.310 nan 0.000 0.494 26 G N 1.016 109.867 108.800 0.084 0.000 2.179 26 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 26 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 26 G C -0.172 174.905 174.900 0.296 0.000 0.977 26 G CA 0.803 46.008 45.100 0.176 0.000 0.641 26 G HN 1.206 nan 8.290 nan 0.000 0.533 27 F N -1.066 118.886 119.950 0.003 0.000 2.641 27 F HA 0.633 5.160 4.527 0.000 0.000 0.308 27 F C -0.911 174.883 175.800 -0.009 0.000 1.105 27 F CA -1.992 56.009 58.000 0.001 0.000 0.964 27 F CB 0.679 39.682 39.000 0.005 0.000 1.294 27 F HN 0.081 nan 8.300 nan 0.000 0.442 28 N N 2.640 121.371 118.700 0.052 0.000 2.458 28 N HA 0.320 5.060 4.740 -0.000 0.000 0.270 28 N C 1.261 176.736 175.510 -0.059 0.000 1.102 28 N CA -0.428 52.581 53.050 -0.069 0.000 0.967 28 N CB 1.126 39.606 38.487 -0.012 0.000 1.078 28 N HN 0.862 nan 8.380 nan 0.000 0.471 29 I N 1.363 121.817 120.570 -0.193 0.000 2.756 29 I HA -0.118 4.052 4.170 -0.000 0.000 0.262 29 I C 2.186 178.278 176.117 -0.042 0.000 1.225 29 I CA 0.628 61.859 61.300 -0.115 0.000 1.472 29 I CB -0.180 37.713 38.000 -0.179 0.000 1.094 29 I HN 0.468 nan 8.210 nan 0.000 0.454 30 K N 2.544 122.905 120.400 -0.066 0.000 2.001 30 K HA -0.245 4.075 4.320 -0.000 0.000 0.214 30 K C 1.586 178.147 176.600 -0.065 0.000 1.050 30 K CA 2.463 58.691 56.287 -0.098 0.000 0.934 30 K CB -0.620 31.834 32.500 -0.078 0.000 0.718 30 K HN 0.511 nan 8.250 nan 0.000 0.443 31 D N -0.006 120.416 120.400 0.036 0.000 2.354 31 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 31 D C 0.334 176.760 176.300 0.209 0.000 0.970 31 D CA 1.116 55.184 54.000 0.114 0.000 0.905 31 D CB -0.247 40.627 40.800 0.123 0.000 0.903 31 D HN 0.399 nan 8.370 nan 0.000 0.508 32 T N -1.545 113.133 114.554 0.207 0.000 2.883 32 T HA 0.463 4.813 4.350 -0.000 0.000 0.284 32 T C -0.587 174.248 174.700 0.225 0.000 1.041 32 T CA -0.822 61.436 62.100 0.263 0.000 1.007 32 T CB 1.207 70.233 68.868 0.262 0.000 1.220 32 T HN -0.181 nan 8.240 nan 0.000 0.552 33 Y N 0.247 120.657 120.300 0.183 0.000 2.341 33 Y HA 0.578 5.128 4.550 -0.000 0.000 0.337 33 Y C -0.076 175.763 175.900 -0.103 0.000 1.014 33 Y CA -1.271 56.834 58.100 0.008 0.000 1.111 33 Y CB 1.084 39.451 38.460 -0.155 0.000 1.194 33 Y HN 0.327 nan 8.280 nan 0.000 0.462 34 I N 4.212 124.727 120.570 -0.092 0.000 2.441 34 I HA 0.296 4.466 4.170 -0.000 0.000 0.295 34 I C -0.174 175.754 176.117 -0.314 0.000 0.994 34 I CA -0.780 60.441 61.300 -0.131 0.000 1.144 34 I CB 1.359 39.288 38.000 -0.119 0.000 1.314 34 I HN 0.643 nan 8.210 nan 0.000 0.445 35 H N 3.700 122.631 119.070 -0.232 0.000 2.670 35 H HA 0.330 4.885 4.556 -0.000 0.000 0.361 35 H C -1.448 173.697 175.328 -0.306 0.000 1.169 35 H CA -0.498 55.427 56.048 -0.204 0.000 1.198 35 H CB 2.245 31.920 29.762 -0.144 0.000 1.700 35 H HN 0.506 nan 8.280 nan 0.000 0.542 36 W N 1.512 122.776 121.300 -0.060 0.000 2.411 36 W HA 0.423 5.083 4.660 -0.000 0.000 0.317 36 W C -0.865 175.634 176.519 -0.032 0.000 1.030 36 W CA -0.472 56.863 57.345 -0.016 0.000 1.239 36 W CB 1.548 31.016 29.460 0.013 0.000 1.304 36 W HN 0.156 nan 8.180 nan 0.000 0.437 37 V N 5.373 125.465 119.914 0.297 0.000 2.448 37 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 37 V C 0.080 176.400 176.094 0.376 0.000 1.025 37 V CA -1.175 61.304 62.300 0.297 0.000 0.859 37 V CB 1.297 33.278 31.823 0.264 0.000 0.988 37 V HN 0.562 nan 8.190 nan 0.000 0.431 38 R N 3.540 124.154 120.500 0.190 0.000 2.674 38 R HA 0.798 5.138 4.340 -0.000 0.000 0.266 38 R C -0.641 175.716 176.300 0.095 0.000 1.016 38 R CA -0.913 55.165 56.100 -0.037 0.000 1.062 38 R CB 1.580 31.602 30.300 -0.463 0.000 1.142 38 R HN 0.639 nan 8.270 nan 0.000 0.517 39 Q N 1.182 121.005 119.800 0.039 0.000 2.295 39 Q HA 0.417 4.757 4.340 -0.000 0.000 0.259 39 Q C -1.264 174.749 176.000 0.022 0.000 0.966 39 Q CA -0.573 55.285 55.803 0.092 0.000 0.763 39 Q CB 2.055 30.926 28.738 0.221 0.000 1.283 39 Q HN 0.850 nan 8.270 nan 0.000 0.445 40 A N 4.622 127.456 122.820 0.024 0.000 2.475 40 A HA 0.389 4.709 4.320 -0.000 0.000 0.239 40 A C -2.285 175.329 177.584 0.049 0.000 1.087 40 A CA -0.784 51.273 52.037 0.033 0.000 0.779 40 A CB -0.261 18.768 19.000 0.049 0.000 1.036 40 A HN 0.606 nan 8.150 nan 0.000 0.506 41 P HA 0.337 nan 4.420 nan 0.000 0.276 41 P C 0.920 178.257 177.300 0.062 0.000 1.253 41 P CA 1.541 64.677 63.100 0.060 0.000 0.766 41 P CB 0.818 32.559 31.700 0.069 0.000 0.845 42 G N 2.661 111.495 108.800 0.057 0.000 2.304 42 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 42 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 42 G C 0.494 175.424 174.900 0.049 0.000 1.014 42 G CA 0.073 45.205 45.100 0.053 0.000 0.619 42 G HN 0.496 nan 8.290 nan 0.000 0.525 43 K N 0.465 120.896 120.400 0.052 0.000 2.646 43 K HA 0.563 4.883 4.320 -0.000 0.000 0.270 43 K C 1.322 177.954 176.600 0.054 0.000 1.026 43 K CA -0.272 56.045 56.287 0.051 0.000 1.043 43 K CB 0.272 32.803 32.500 0.052 0.000 1.383 43 K HN 0.251 nan 8.250 nan 0.000 0.513 44 G N 0.236 109.069 108.800 0.056 0.000 2.535 44 G HA2 0.368 4.328 3.960 -0.000 0.000 0.282 44 G HA3 0.368 4.328 3.960 -0.000 0.000 0.282 44 G C -0.617 174.334 174.900 0.085 0.000 1.350 44 G CA -0.726 44.410 45.100 0.061 0.000 1.039 44 G HN 0.278 nan 8.290 nan 0.000 0.509 45 L N 0.079 121.361 121.223 0.097 0.000 2.292 45 L HA 0.429 4.769 4.340 -0.000 0.000 0.284 45 L C 0.270 177.239 176.870 0.166 0.000 1.065 45 L CA -0.237 54.693 54.840 0.150 0.000 0.806 45 L CB 1.470 43.617 42.059 0.147 0.000 1.175 45 L HN 0.596 nan 8.230 nan 0.000 0.431 46 E N 2.479 122.790 120.200 0.185 0.000 2.238 46 E HA 0.210 4.560 4.350 -0.000 0.000 0.267 46 E C -1.649 175.115 176.600 0.273 0.000 0.887 46 E CA -0.840 55.681 56.400 0.201 0.000 0.769 46 E CB 1.635 31.421 29.700 0.144 0.000 1.187 46 E HN 0.474 nan 8.360 nan 0.000 0.416 47 W N 4.991 126.349 121.300 0.096 0.000 2.316 47 W HA 0.347 5.007 4.660 0.000 0.000 0.321 47 W C -0.561 176.032 176.519 0.123 0.000 1.203 47 W CA -0.237 57.169 57.345 0.101 0.000 1.214 47 W CB 1.179 30.670 29.460 0.050 0.000 1.169 47 W HN 0.377 nan 8.180 nan 0.000 0.561 48 V N 3.770 123.381 119.914 -0.506 0.000 2.948 48 V HA 0.523 4.643 4.120 -0.000 0.000 0.234 48 V C 0.507 176.077 176.094 -0.873 0.000 1.205 48 V CA 0.668 62.724 62.300 -0.407 0.000 1.234 48 V CB -0.336 31.507 31.823 0.033 0.000 1.020 48 V HN 0.711 nan 8.190 nan 0.000 0.491 49 A N 0.056 122.227 122.820 -1.083 0.000 2.604 49 A HA 0.791 5.111 4.320 -0.000 0.000 0.295 49 A C -1.147 176.126 177.584 -0.519 0.000 1.067 49 A CA -0.543 50.957 52.037 -0.896 0.000 0.683 49 A CB 1.970 20.727 19.000 -0.405 0.000 1.281 49 A HN 0.125 nan 8.150 nan 0.000 0.407 50 R N 1.309 121.645 120.500 -0.274 0.000 2.750 50 R HA 0.808 5.148 4.340 -0.000 0.000 0.281 50 R C -1.975 174.238 176.300 -0.145 0.000 0.972 50 R CA -0.505 55.488 56.100 -0.178 0.000 0.912 50 R CB 1.581 31.863 30.300 -0.030 0.000 1.187 50 R HN 0.872 nan 8.270 nan 0.000 0.464 51 I N 2.796 123.302 120.570 -0.107 0.000 2.730 51 I HA 0.354 4.524 4.170 -0.000 0.000 0.298 51 I C -1.751 174.354 176.117 -0.019 0.000 1.089 51 I CA -1.031 60.258 61.300 -0.020 0.000 1.041 51 I CB 2.200 40.197 38.000 -0.006 0.000 1.235 51 I HN 0.661 nan 8.210 nan 0.000 0.423 52 Y N 9.020 129.185 120.300 -0.224 0.000 2.417 52 Y HA 0.525 5.075 4.550 -0.000 0.000 0.336 52 Y C -2.320 173.444 175.900 -0.227 0.000 0.961 52 Y CA -2.829 54.984 58.100 -0.477 0.000 1.215 52 Y CB 1.092 39.148 38.460 -0.672 0.000 1.120 52 Y HN 0.392 nan 8.280 nan 0.000 0.499 53 P HA -0.153 nan 4.420 nan 0.000 0.216 53 P C 1.497 178.600 177.300 -0.328 0.000 1.150 53 P CA 2.233 65.198 63.100 -0.224 0.000 0.837 53 P CB 0.407 32.008 31.700 -0.164 0.000 0.786 54 T N 0.652 114.838 114.554 -0.614 0.000 2.516 54 T HA -0.205 4.145 4.350 -0.000 0.000 0.261 54 T C 1.397 175.878 174.700 -0.364 0.000 1.130 54 T CA 2.265 64.037 62.100 -0.547 0.000 1.193 54 T CB -1.238 67.147 68.868 -0.806 0.000 0.864 54 T HN 0.317 nan 8.240 nan 0.000 0.410 55 N N 0.854 119.319 118.700 -0.392 0.000 2.336 55 N HA 0.219 4.959 4.740 -0.000 0.000 0.189 55 N C 1.224 176.806 175.510 0.120 0.000 1.113 55 N CA 0.912 53.901 53.050 -0.101 0.000 0.858 55 N CB -0.423 37.959 38.487 -0.176 0.000 0.970 55 N HN 0.602 nan 8.380 nan 0.000 0.471 56 G N -0.863 107.955 108.800 0.030 0.000 2.166 56 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 56 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 56 G C -0.563 174.502 174.900 0.276 0.000 0.986 56 G CA 0.321 45.494 45.100 0.122 0.000 0.683 56 G HN 0.362 nan 8.290 nan 0.000 0.527 57 Y N 1.457 121.799 120.300 0.070 0.000 2.480 57 Y HA 0.474 5.024 4.550 -0.000 0.000 0.338 57 Y C 1.410 177.358 175.900 0.079 0.000 1.220 57 Y CA -0.018 58.142 58.100 0.101 0.000 1.430 57 Y CB 0.807 39.357 38.460 0.150 0.000 1.311 57 Y HN 0.402 nan 8.280 nan 0.000 0.575 58 T N 0.956 115.619 114.554 0.183 0.000 2.901 58 T HA 0.883 5.233 4.350 -0.000 0.000 0.293 58 T C -0.812 173.889 174.700 0.001 0.000 1.084 58 T CA -1.278 60.840 62.100 0.029 0.000 1.008 58 T CB 2.564 71.408 68.868 -0.040 0.000 1.170 58 T HN 0.576 nan 8.240 nan 0.000 0.509 59 R N 0.095 120.491 120.500 -0.173 0.000 2.584 59 R HA 0.588 4.928 4.340 -0.000 0.000 0.276 59 R C -1.856 174.281 176.300 -0.272 0.000 1.046 59 R CA -0.685 55.410 56.100 -0.007 0.000 0.906 59 R CB 1.909 32.332 30.300 0.206 0.000 1.215 59 R HN 0.715 nan 8.270 nan 0.000 0.449 60 Y N 0.354 120.750 120.300 0.160 0.000 2.509 60 Y HA 0.669 5.219 4.550 -0.000 0.000 0.341 60 Y C 0.392 176.372 175.900 0.133 0.000 1.038 60 Y CA -0.921 57.183 58.100 0.006 0.000 1.089 60 Y CB 1.965 40.411 38.460 -0.024 0.000 1.241 60 Y HN 0.650 nan 8.280 nan 0.000 0.468 61 A N 0.927 123.849 122.820 0.170 0.000 2.332 61 A HA 0.186 4.506 4.320 -0.000 0.000 0.258 61 A C 0.726 178.387 177.584 0.128 0.000 1.087 61 A CA -0.335 51.854 52.037 0.253 0.000 0.802 61 A CB 0.149 19.253 19.000 0.174 0.000 1.042 61 A HN 0.918 nan 8.150 nan 0.000 0.489 62 D N 0.845 121.311 120.400 0.110 0.000 2.219 62 D HA -0.125 4.515 4.640 -0.000 0.000 0.205 62 D C 1.908 178.198 176.300 -0.018 0.000 0.970 62 D CA 1.786 55.814 54.000 0.048 0.000 0.851 62 D CB -0.076 40.757 40.800 0.053 0.000 0.943 62 D HN 0.652 nan 8.370 nan 0.000 0.488 63 S N -0.147 115.533 115.700 -0.035 0.000 2.555 63 S HA -0.005 4.465 4.470 -0.000 0.000 0.230 63 S C 1.744 176.211 174.600 -0.222 0.000 0.978 63 S CA 0.161 58.307 58.200 -0.091 0.000 0.934 63 S CB 0.497 63.658 63.200 -0.064 0.000 0.766 63 S HN 0.063 nan 8.310 nan 0.000 0.533 64 V N 0.704 120.449 119.914 -0.281 0.000 3.426 64 V HA 0.161 4.281 4.120 -0.000 0.000 0.271 64 V C 0.442 176.311 176.094 -0.374 0.000 1.530 64 V CA -0.178 61.774 62.300 -0.580 0.000 1.021 64 V CB 0.335 31.751 31.823 -0.678 0.000 0.824 64 V HN 0.505 nan 8.190 nan 0.000 0.432 65 K N 0.483 120.750 120.400 -0.222 0.000 2.258 65 K HA 0.529 4.849 4.320 -0.000 0.000 0.264 65 K C 1.107 177.533 176.600 -0.290 0.000 1.007 65 K CA 0.571 56.639 56.287 -0.364 0.000 0.941 65 K CB 0.844 33.222 32.500 -0.203 0.000 0.966 65 K HN 0.249 nan 8.250 nan 0.000 0.480 66 G N 2.241 110.840 108.800 -0.335 0.000 4.165 66 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.211 66 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.211 66 G C 1.139 175.968 174.900 -0.118 0.000 1.469 66 G CA 0.171 45.162 45.100 -0.182 0.000 0.964 66 G HN 0.647 nan 8.290 nan 0.000 0.613 67 R N -0.120 120.345 120.500 -0.057 0.000 2.119 67 R HA 0.296 4.636 4.340 -0.000 0.000 0.222 67 R C 0.531 176.998 176.300 0.278 0.000 1.088 67 R CA 0.923 57.078 56.100 0.091 0.000 0.984 67 R CB -0.035 30.358 30.300 0.154 0.000 0.884 67 R HN 0.314 nan 8.270 nan 0.000 0.447 68 F N 0.271 120.114 119.950 -0.178 0.000 2.507 68 F HA 0.425 4.952 4.527 0.000 0.000 0.327 68 F C 0.235 175.949 175.800 -0.145 0.000 1.068 68 F CA -1.483 56.438 58.000 -0.132 0.000 0.965 68 F CB 1.825 40.794 39.000 -0.052 0.000 1.192 68 F HN -0.323 nan 8.300 nan 0.000 0.476 69 T N 3.270 117.920 114.554 0.160 0.000 2.928 69 T HA 0.513 4.863 4.350 -0.000 0.000 0.296 69 T C -0.942 173.875 174.700 0.195 0.000 1.000 69 T CA -0.371 61.844 62.100 0.191 0.000 0.989 69 T CB 1.677 70.576 68.868 0.052 0.000 1.005 69 T HN 0.532 nan 8.240 nan 0.000 0.442 70 I N 3.466 124.200 120.570 0.274 0.000 2.441 70 I HA 0.723 4.893 4.170 -0.000 0.000 0.295 70 I C -0.166 176.046 176.117 0.159 0.000 0.994 70 I CA -0.065 61.333 61.300 0.163 0.000 1.144 70 I CB 0.976 39.038 38.000 0.103 0.000 1.314 70 I HN 0.800 nan 8.210 nan 0.000 0.445 71 S N 5.655 121.464 115.700 0.180 0.000 2.685 71 S HA 0.981 5.450 4.470 -0.000 0.000 0.282 71 S C -0.920 173.794 174.600 0.190 0.000 1.159 71 S CA -0.661 57.644 58.200 0.175 0.000 0.833 71 S CB 1.838 65.143 63.200 0.175 0.000 1.151 71 S HN 0.969 nan 8.310 nan 0.000 0.485 72 A N 0.244 123.150 122.820 0.144 0.000 2.572 72 A HA 0.757 5.077 4.320 -0.000 0.000 0.295 72 A C -2.020 175.621 177.584 0.096 0.000 1.072 72 A CA -0.503 51.574 52.037 0.066 0.000 0.691 72 A CB 1.811 20.798 19.000 -0.021 0.000 1.291 72 A HN 0.791 nan 8.150 nan 0.000 0.404 73 D N 1.314 121.754 120.400 0.067 0.000 2.469 73 D HA 0.370 5.010 4.640 -0.000 0.000 0.251 73 D C 1.163 177.458 176.300 -0.009 0.000 1.173 73 D CA 0.423 54.469 54.000 0.077 0.000 0.882 73 D CB 1.516 42.432 40.800 0.192 0.000 1.129 73 D HN 0.541 nan 8.370 nan 0.000 0.549 74 T N -0.221 114.317 114.554 -0.027 0.000 3.085 74 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 74 T C 1.525 176.194 174.700 -0.051 0.000 1.127 74 T CA 1.085 63.150 62.100 -0.058 0.000 1.103 74 T CB -0.049 68.778 68.868 -0.068 0.000 0.921 74 T HN 0.224 nan 8.240 nan 0.000 0.510 75 S N 0.940 116.623 115.700 -0.028 0.000 2.439 75 S HA 0.203 4.673 4.470 -0.000 0.000 0.224 75 S C 1.860 176.445 174.600 -0.024 0.000 1.029 75 S CA -0.009 58.176 58.200 -0.024 0.000 0.946 75 S CB -0.260 62.933 63.200 -0.011 0.000 0.797 75 S HN 0.443 nan 8.310 nan 0.000 0.504 76 K N 0.942 121.334 120.400 -0.015 0.000 2.444 76 K HA 0.183 4.503 4.320 -0.000 0.000 0.193 76 K C 0.260 176.821 176.600 -0.065 0.000 1.024 76 K CA 0.175 56.452 56.287 -0.016 0.000 1.077 76 K CB -0.062 32.461 32.500 0.038 0.000 0.833 76 K HN 0.254 nan 8.250 nan 0.000 0.517 77 N N 0.608 119.252 118.700 -0.093 0.000 2.678 77 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 77 N C -1.270 174.120 175.510 -0.201 0.000 1.136 77 N CA 1.347 54.306 53.050 -0.153 0.000 0.757 77 N CB -1.041 37.347 38.487 -0.165 0.000 1.135 77 N HN 0.113 nan 8.380 nan 0.000 0.565 78 T N -0.028 114.403 114.554 -0.204 0.000 2.940 78 T HA 0.737 5.087 4.350 -0.000 0.000 0.288 78 T C -0.117 174.316 174.700 -0.444 0.000 1.033 78 T CA -0.563 61.348 62.100 -0.315 0.000 1.033 78 T CB 2.290 70.971 68.868 -0.313 0.000 1.079 78 T HN 0.227 nan 8.240 nan 0.000 0.496 79 L N 1.378 122.273 121.223 -0.546 0.000 2.376 79 L HA 0.773 5.113 4.340 -0.000 0.000 0.258 79 L C -2.010 174.580 176.870 -0.466 0.000 1.013 79 L CA -0.718 53.878 54.840 -0.406 0.000 0.822 79 L CB 1.781 43.745 42.059 -0.159 0.000 1.388 79 L HN 0.700 nan 8.230 nan 0.000 0.413 80 Y N 2.924 123.331 120.300 0.177 0.000 2.562 80 Y HA 0.669 5.219 4.550 -0.000 0.000 0.345 80 Y C -1.235 174.671 175.900 0.009 0.000 1.045 80 Y CA -0.824 57.337 58.100 0.102 0.000 1.028 80 Y CB 2.011 40.474 38.460 0.006 0.000 1.297 80 Y HN 0.426 nan 8.280 nan 0.000 0.463 81 L N 2.696 123.871 121.223 -0.080 0.000 2.415 81 L HA 0.520 4.860 4.340 -0.000 0.000 0.268 81 L C -1.062 175.584 176.870 -0.373 0.000 0.984 81 L CA -0.640 53.975 54.840 -0.375 0.000 0.853 81 L CB 1.526 42.963 42.059 -1.036 0.000 1.215 81 L HN 0.673 nan 8.230 nan 0.000 0.419 82 Q N 4.856 124.506 119.800 -0.250 0.000 2.337 82 Q HA 0.531 4.871 4.340 -0.000 0.000 0.255 82 Q C -1.279 174.468 176.000 -0.422 0.000 0.997 82 Q CA 0.493 56.132 55.803 -0.274 0.000 0.925 82 Q CB 0.851 29.497 28.738 -0.154 0.000 1.212 82 Q HN 0.680 nan 8.270 nan 0.000 0.436 83 M N 4.096 123.339 119.600 -0.596 0.000 2.167 83 M HA 0.476 4.956 4.480 -0.000 0.000 0.333 83 M C -0.567 175.477 176.300 -0.427 0.000 1.030 83 M CA -0.516 54.210 55.300 -0.957 0.000 0.963 83 M CB 1.425 33.269 32.600 -1.261 0.000 1.589 83 M HN 0.542 nan 8.290 nan 0.000 0.431 84 N N 0.187 118.788 118.700 -0.165 0.000 2.653 84 N HA 0.416 5.156 4.740 -0.000 0.000 0.294 84 N C -0.266 175.268 175.510 0.040 0.000 1.305 84 N CA -0.512 52.503 53.050 -0.058 0.000 0.827 84 N CB 1.644 40.111 38.487 -0.034 0.000 1.415 84 N HN 0.647 nan 8.380 nan 0.000 0.546 85 S N -0.172 115.543 115.700 0.025 0.000 3.486 85 S HA -0.181 4.289 4.470 -0.000 0.000 0.371 85 S C 0.280 174.932 174.600 0.086 0.000 1.001 85 S CA 0.207 58.435 58.200 0.047 0.000 1.164 85 S CB -1.629 61.599 63.200 0.047 0.000 0.911 85 S HN 0.344 nan 8.310 nan 0.000 0.472 86 L N 0.788 122.054 121.223 0.072 0.000 2.525 86 L HA 0.131 4.471 4.340 -0.000 0.000 0.278 86 L C 1.054 177.974 176.870 0.084 0.000 1.218 86 L CA 0.763 55.659 54.840 0.095 0.000 0.878 86 L CB 0.241 42.319 42.059 0.031 0.000 1.127 86 L HN 0.305 nan 8.230 nan 0.000 0.492 87 R N 1.649 122.212 120.500 0.106 0.000 2.854 87 R HA 0.460 4.800 4.340 -0.000 0.000 0.271 87 R C 0.688 177.043 176.300 0.090 0.000 0.996 87 R CA -0.409 55.739 56.100 0.081 0.000 0.961 87 R CB 1.459 31.802 30.300 0.073 0.000 1.182 87 R HN 0.697 nan 8.270 nan 0.000 0.479 88 A N 1.494 124.360 122.820 0.076 0.000 2.076 88 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 88 A C 1.363 179.005 177.584 0.096 0.000 1.160 88 A CA 1.451 53.540 52.037 0.088 0.000 0.653 88 A CB -0.376 18.669 19.000 0.074 0.000 0.801 88 A HN 0.797 nan 8.150 nan 0.000 0.455 89 E N 0.066 120.318 120.200 0.088 0.000 2.516 89 E HA -0.115 4.235 4.350 -0.000 0.000 0.199 89 E C -0.103 176.567 176.600 0.117 0.000 1.069 89 E CA 0.752 57.205 56.400 0.088 0.000 0.876 89 E CB -0.290 29.450 29.700 0.066 0.000 0.843 89 E HN 0.541 nan 8.360 nan 0.000 0.530 90 D N 1.521 122.017 120.400 0.159 0.000 2.339 90 D HA 0.014 4.654 4.640 -0.000 0.000 0.217 90 D C -0.095 176.369 176.300 0.274 0.000 1.050 90 D CA 0.298 54.451 54.000 0.255 0.000 0.856 90 D CB 0.281 41.259 40.800 0.297 0.000 0.922 90 D HN 0.029 nan 8.370 nan 0.000 0.518 91 T N 1.521 116.185 114.554 0.184 0.000 2.817 91 T HA 0.474 4.824 4.350 -0.000 0.000 0.295 91 T C 0.266 175.038 174.700 0.120 0.000 0.958 91 T CA -0.067 62.130 62.100 0.162 0.000 1.157 91 T CB 1.052 70.001 68.868 0.134 0.000 0.898 91 T HN 0.142 nan 8.240 nan 0.000 0.536 92 A N 2.994 125.878 122.820 0.106 0.000 2.490 92 A HA 0.620 4.940 4.320 -0.000 0.000 0.292 92 A C -1.369 176.169 177.584 -0.078 0.000 1.047 92 A CA -0.812 51.200 52.037 -0.042 0.000 0.632 92 A CB 0.798 19.678 19.000 -0.200 0.000 1.323 92 A HN 0.568 nan 8.150 nan 0.000 0.448 93 V N 0.841 120.650 119.914 -0.176 0.000 2.435 93 V HA 0.554 4.674 4.120 -0.000 0.000 0.290 93 V C -1.327 174.535 176.094 -0.387 0.000 1.030 93 V CA -0.227 61.959 62.300 -0.190 0.000 0.881 93 V CB 1.075 32.767 31.823 -0.218 0.000 0.983 93 V HN 0.678 nan 8.190 nan 0.000 0.445 94 Y N 4.185 124.405 120.300 -0.134 0.000 2.352 94 Y HA 0.662 5.212 4.550 -0.000 0.000 0.339 94 Y C -0.498 175.430 175.900 0.047 0.000 0.992 94 Y CA -0.756 57.397 58.100 0.089 0.000 1.100 94 Y CB 1.481 40.065 38.460 0.205 0.000 1.192 94 Y HN 0.537 nan 8.280 nan 0.000 0.458 95 Y N 1.623 122.193 120.300 0.449 0.000 2.409 95 Y HA 0.575 5.125 4.550 0.000 0.000 0.343 95 Y C 0.151 175.990 175.900 -0.102 0.000 0.973 95 Y CA -1.511 56.731 58.100 0.237 0.000 1.064 95 Y CB 1.194 39.864 38.460 0.350 0.000 1.207 95 Y HN 0.701 nan 8.280 nan 0.000 0.452 96 c N -0.244 118.116 118.600 -0.400 0.000 2.335 96 c HA 0.969 5.539 4.570 -0.000 0.000 0.363 96 c C -0.215 173.592 174.090 -0.472 0.000 1.198 96 c CA -0.771 55.104 56.329 -0.758 0.000 2.279 96 c CB 0.846 42.589 42.510 -1.279 0.000 2.334 96 c HN 0.838 nan 8.230 nan 0.000 0.559 97 S N -0.266 115.123 115.700 -0.518 0.000 2.550 97 S HA 0.616 5.086 4.470 -0.000 0.000 0.270 97 S C -1.175 173.257 174.600 -0.281 0.000 1.145 97 S CA -0.753 57.083 58.200 -0.606 0.000 0.852 97 S CB 1.252 63.750 63.200 -1.171 0.000 1.119 97 S HN 1.001 nan 8.310 nan 0.000 0.465 98 R N 0.674 121.066 120.500 -0.180 0.000 2.338 98 R HA 0.348 4.688 4.340 -0.000 0.000 0.317 98 R C -1.368 174.974 176.300 0.070 0.000 0.968 98 R CA -0.461 55.631 56.100 -0.013 0.000 0.849 98 R CB 0.563 30.808 30.300 -0.091 0.000 1.128 98 R HN 0.670 nan 8.270 nan 0.000 0.448 99 W N 4.164 125.468 121.300 0.007 0.000 2.251 99 W HA 0.192 4.852 4.660 0.000 0.000 0.327 99 W C 1.158 177.582 176.519 -0.158 0.000 1.361 99 W CA 0.116 57.396 57.345 -0.107 0.000 1.234 99 W CB 1.062 30.445 29.460 -0.128 0.000 1.212 99 W HN 0.957 nan 8.180 nan 0.000 0.557 100 G N 2.384 111.125 108.800 -0.098 0.000 2.480 100 G HA2 0.122 4.082 3.960 -0.000 0.000 0.216 100 G HA3 0.122 4.082 3.960 -0.000 0.000 0.216 100 G C 1.242 175.986 174.900 -0.260 0.000 1.200 100 G CA 1.737 46.564 45.100 -0.454 0.000 0.782 100 G HN 1.222 nan 8.290 nan 0.000 0.554 101 G N 0.881 109.692 108.800 0.018 0.000 5.005 101 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.251 101 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.251 101 G C 0.537 175.414 174.900 -0.039 0.000 1.536 101 G CA 0.572 45.783 45.100 0.184 0.000 1.060 101 G HN 0.988 nan 8.290 nan 0.000 0.683 102 D N 2.653 122.997 120.400 -0.095 0.000 2.541 102 D HA 0.374 5.014 4.640 -0.000 0.000 0.231 102 D C 1.414 177.756 176.300 0.070 0.000 1.163 102 D CA 0.897 54.876 54.000 -0.035 0.000 1.077 102 D CB -0.196 40.601 40.800 -0.004 0.000 1.110 102 D HN 1.961 nan 8.370 nan 0.000 0.499 103 G N 1.681 110.508 108.800 0.046 0.000 2.268 103 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.240 103 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.240 103 G C 0.146 175.205 174.900 0.266 0.000 1.010 103 G CA 0.191 45.380 45.100 0.147 0.000 0.618 103 G HN 0.547 nan 8.290 nan 0.000 0.516 104 F N -1.800 118.128 119.950 -0.037 0.000 2.931 104 F HA 0.699 5.226 4.527 -0.000 0.000 0.375 104 F C -0.018 175.796 175.800 0.022 0.000 1.243 104 F CA -3.202 54.786 58.000 -0.021 0.000 1.206 104 F CB -0.183 38.809 39.000 -0.013 0.000 1.643 104 F HN -0.081 nan 8.300 nan 0.000 0.593 105 Y N 2.026 122.180 120.300 -0.244 0.000 2.663 105 Y HA 0.406 4.956 4.550 0.000 0.000 0.342 105 Y C 1.042 176.557 175.900 -0.642 0.000 1.224 105 Y CA -0.325 57.415 58.100 -0.600 0.000 1.268 105 Y CB -0.919 37.094 38.460 -0.745 0.000 1.070 105 Y HN 0.680 nan 8.280 nan 0.000 0.491 106 A N -0.405 122.357 122.820 -0.097 0.000 2.299 106 A HA 0.588 4.908 4.320 -0.000 0.000 0.332 106 A C 0.014 177.690 177.584 0.153 0.000 1.131 106 A CA -0.849 51.212 52.037 0.040 0.000 0.844 106 A CB 0.633 19.705 19.000 0.119 0.000 1.251 106 A HN 0.233 nan 8.150 nan 0.000 0.486 107 M N 2.478 122.220 119.600 0.237 0.000 2.618 107 M HA 0.086 4.566 4.480 -0.000 0.000 0.322 107 M C 0.240 176.730 176.300 0.317 0.000 1.471 107 M CA -0.300 55.117 55.300 0.195 0.000 1.450 107 M CB 0.035 32.664 32.600 0.048 0.000 1.444 107 M HN 0.858 nan 8.290 nan 0.000 0.471 108 D N 1.605 122.138 120.400 0.220 0.000 2.137 108 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 108 D C 0.437 176.892 176.300 0.257 0.000 0.970 108 D CA 0.787 54.951 54.000 0.273 0.000 0.837 108 D CB 0.008 41.003 40.800 0.326 0.000 0.981 108 D HN 0.320 nan 8.370 nan 0.000 0.475 109 V N 0.620 120.601 119.914 0.112 0.000 2.394 109 V HA 0.331 4.451 4.120 -0.000 0.000 0.282 109 V C -0.947 175.213 176.094 0.111 0.000 1.031 109 V CA -0.838 61.530 62.300 0.114 0.000 0.881 109 V CB 0.868 32.678 31.823 -0.022 0.000 0.982 109 V HN 0.085 nan 8.190 nan 0.000 0.451 110 W N 2.206 123.515 121.300 0.015 0.000 2.844 110 W HA 0.735 5.395 4.660 -0.000 0.000 0.340 110 W C 0.664 177.220 176.519 0.061 0.000 1.093 110 W CA -0.346 57.005 57.345 0.010 0.000 1.212 110 W CB 1.907 31.330 29.460 -0.062 0.000 1.422 110 W HN 0.795 nan 8.180 nan 0.000 0.515 111 G N 0.879 109.867 108.800 0.314 0.000 2.553 111 G HA2 0.292 4.252 3.960 -0.000 0.000 0.278 111 G HA3 0.292 4.252 3.960 -0.000 0.000 0.278 111 G C 0.231 175.366 174.900 0.391 0.000 1.349 111 G CA -0.249 45.012 45.100 0.269 0.000 1.037 111 G HN 0.477 nan 8.290 nan 0.000 0.508 112 Q N -1.054 118.918 119.800 0.287 0.000 2.354 112 Q HA 0.399 4.739 4.340 -0.000 0.000 0.203 112 Q C 1.140 177.303 176.000 0.271 0.000 0.933 112 Q CA 0.358 56.326 55.803 0.275 0.000 0.901 112 Q CB -0.330 28.501 28.738 0.155 0.000 1.007 112 Q HN 1.546 nan 8.270 nan 0.000 0.495 113 G N 0.153 109.049 108.800 0.160 0.000 2.699 113 G HA2 0.084 4.044 3.960 -0.000 0.000 0.686 113 G HA3 0.084 4.044 3.960 -0.000 0.000 0.686 113 G C -0.539 174.350 174.900 -0.019 0.000 1.301 113 G CA -0.522 44.485 45.100 -0.156 0.000 0.816 113 G HN 0.663 nan 8.290 nan 0.000 0.595 114 T N -0.975 113.584 114.554 0.008 0.000 2.971 114 T HA 0.637 4.987 4.350 -0.000 0.000 0.304 114 T C -0.097 174.655 174.700 0.086 0.000 1.038 114 T CA -0.821 61.314 62.100 0.058 0.000 1.007 114 T CB 2.044 70.966 68.868 0.090 0.000 1.055 114 T HN 1.111 nan 8.240 nan 0.000 0.451 115 L N 3.496 124.749 121.223 0.051 0.000 2.313 115 L HA 0.445 4.785 4.340 -0.000 0.000 0.282 115 L C -0.690 176.231 176.870 0.086 0.000 1.092 115 L CA -0.511 54.368 54.840 0.066 0.000 0.831 115 L CB 0.778 42.849 42.059 0.020 0.000 1.159 115 L HN 0.612 nan 8.230 nan 0.000 0.442 116 V N 4.207 124.221 119.914 0.166 0.000 2.318 116 V HA 0.184 4.304 4.120 -0.000 0.000 0.271 116 V C 0.449 176.619 176.094 0.127 0.000 1.030 116 V CA -0.371 61.999 62.300 0.117 0.000 0.844 116 V CB 1.436 33.324 31.823 0.108 0.000 1.015 116 V HN 0.807 nan 8.190 nan 0.000 0.460 117 T N 5.138 119.743 114.554 0.085 0.000 2.758 117 T HA 0.535 4.885 4.350 -0.000 0.000 0.285 117 T C -0.624 174.150 174.700 0.123 0.000 0.981 117 T CA -0.437 61.726 62.100 0.106 0.000 0.965 117 T CB 1.109 70.014 68.868 0.063 0.000 0.927 117 T HN 0.284 nan 8.240 nan 0.000 0.448 118 V N 5.336 125.330 119.914 0.133 0.000 2.334 118 V HA 0.654 4.774 4.120 -0.000 0.000 0.267 118 V C 0.319 176.494 176.094 0.136 0.000 1.040 118 V CA -0.381 61.987 62.300 0.113 0.000 0.866 118 V CB 0.575 32.458 31.823 0.099 0.000 1.019 118 V HN 0.983 nan 8.190 nan 0.000 0.468 119 S N 2.729 118.515 115.700 0.142 0.000 2.550 119 S HA 0.389 4.859 4.470 -0.000 0.000 0.270 119 S C 0.874 175.510 174.600 0.061 0.000 1.145 119 S CA -0.250 58.024 58.200 0.123 0.000 0.852 119 S CB 2.340 65.678 63.200 0.230 0.000 1.119 119 S HN 0.569 nan 8.310 nan 0.000 0.465 120 S N 1.648 117.348 115.700 0.001 0.000 2.428 120 S HA 0.188 4.658 4.470 -0.000 0.000 0.230 120 S C 0.991 175.551 174.600 -0.067 0.000 1.014 120 S CA 0.699 58.883 58.200 -0.026 0.000 0.957 120 S CB -0.338 62.838 63.200 -0.040 0.000 0.784 120 S HN 0.958 nan 8.310 nan 0.000 0.499 121 A N 1.900 124.619 122.820 -0.168 0.000 2.462 121 A HA 0.429 4.749 4.320 -0.000 0.000 0.243 121 A C 0.423 177.893 177.584 -0.189 0.000 1.076 121 A CA -0.227 51.622 52.037 -0.313 0.000 0.773 121 A CB 0.161 18.707 19.000 -0.757 0.000 1.010 121 A HN 0.249 nan 8.150 nan 0.000 0.493 122 S N 1.334 116.964 115.700 -0.116 0.000 2.548 122 S HA 0.273 4.743 4.470 -0.000 0.000 0.277 122 S C 0.534 175.224 174.600 0.150 0.000 1.315 122 S CA -0.278 57.937 58.200 0.025 0.000 1.050 122 S CB 0.453 63.666 63.200 0.021 0.000 0.918 122 S HN 0.782 nan 8.310 nan 0.000 0.497 123 T N 4.373 119.069 114.554 0.237 0.000 2.777 123 T HA -0.038 4.312 4.350 -0.000 0.000 0.273 123 T C 0.126 174.974 174.700 0.245 0.000 1.016 123 T CA 0.866 63.138 62.100 0.288 0.000 1.156 123 T CB -0.186 68.786 68.868 0.174 0.000 1.019 123 T HN 0.451 nan 8.240 nan 0.000 0.503 124 K N 1.939 122.537 120.400 0.329 0.000 2.513 124 K HA 0.533 4.853 4.320 -0.000 0.000 0.251 124 K C 0.114 176.887 176.600 0.288 0.000 0.939 124 K CA -0.694 55.738 56.287 0.241 0.000 0.793 124 K CB 1.763 34.380 32.500 0.194 0.000 1.241 124 K HN 0.722 nan 8.250 nan 0.000 0.431 125 G N 3.213 112.136 108.800 0.206 0.000 2.504 125 G HA2 0.401 4.361 3.960 -0.000 0.000 0.288 125 G HA3 0.401 4.361 3.960 -0.000 0.000 0.288 125 G C -2.475 172.443 174.900 0.030 0.000 1.182 125 G CA -1.141 44.053 45.100 0.156 0.000 0.894 125 G HN 0.416 nan 8.290 nan 0.000 0.521 126 P HA 0.172 nan 4.420 nan 0.000 0.275 126 P C -0.399 176.833 177.300 -0.112 0.000 1.228 126 P CA -0.231 62.823 63.100 -0.076 0.000 0.786 126 P CB 1.254 32.832 31.700 -0.202 0.000 0.927 127 S N 1.422 117.043 115.700 -0.132 0.000 2.439 127 S HA 0.233 4.703 4.470 -0.000 0.000 0.282 127 S C 0.318 174.583 174.600 -0.558 0.000 1.170 127 S CA -0.611 57.363 58.200 -0.376 0.000 1.054 127 S CB 0.253 63.203 63.200 -0.417 0.000 0.956 127 S HN 0.218 nan 8.310 nan 0.000 0.490 128 V N 5.286 124.880 119.914 -0.533 0.000 2.364 128 V HA 0.411 4.531 4.120 -0.000 0.000 0.272 128 V C -0.718 175.062 176.094 -0.524 0.000 1.036 128 V CA -0.320 61.743 62.300 -0.394 0.000 0.880 128 V CB -0.110 31.575 31.823 -0.230 0.000 0.991 128 V HN 0.675 nan 8.190 nan 0.000 0.460 129 F N 6.779 126.745 119.950 0.026 0.000 2.508 129 F HA 0.616 5.143 4.527 0.000 0.000 0.325 129 F C -1.972 173.858 175.800 0.050 0.000 1.090 129 F CA -2.880 55.141 58.000 0.035 0.000 0.945 129 F CB 1.947 40.970 39.000 0.038 0.000 1.156 129 F HN 0.299 nan 8.300 nan 0.000 0.463 130 P HA 0.316 nan 4.420 nan 0.000 0.277 130 P C -1.068 176.332 177.300 0.167 0.000 1.240 130 P CA -0.262 62.953 63.100 0.190 0.000 0.798 130 P CB 1.599 33.395 31.700 0.160 0.000 0.979 131 L N 1.510 122.827 121.223 0.156 0.000 2.417 131 L HA 0.507 4.847 4.340 -0.000 0.000 0.259 131 L C 0.412 177.341 176.870 0.099 0.000 1.023 131 L CA -0.822 54.087 54.840 0.114 0.000 0.901 131 L CB 1.245 43.376 42.059 0.120 0.000 1.227 131 L HN 0.365 nan 8.230 nan 0.000 0.454 132 A N 3.983 126.851 122.820 0.080 0.000 2.327 132 A HA 0.744 5.064 4.320 -0.000 0.000 0.283 132 A C -2.019 175.588 177.584 0.039 0.000 1.127 132 A CA -1.103 50.974 52.037 0.066 0.000 0.810 132 A CB 0.333 19.372 19.000 0.065 0.000 1.066 132 A HN 0.397 nan 8.150 nan 0.000 0.492 133 P HA -0.055 nan 4.420 nan 0.000 0.303 133 P C 0.600 177.910 177.300 0.016 0.000 1.403 133 P CA 0.603 63.709 63.100 0.010 0.000 0.887 133 P CB -0.027 31.673 31.700 0.001 0.000 1.583 134 S N -1.391 114.317 115.700 0.013 0.000 3.201 134 S HA -0.219 4.251 4.470 -0.000 0.000 0.396 134 S C 1.434 176.041 174.600 0.013 0.000 0.902 134 S CA 0.761 58.969 58.200 0.014 0.000 1.213 134 S CB -2.190 61.022 63.200 0.020 0.000 0.852 134 S HN 0.605 nan 8.310 nan 0.000 0.447 135 S N 0.129 115.835 115.700 0.010 0.000 2.441 135 S HA -0.202 4.268 4.470 -0.000 0.000 0.242 135 S C 1.309 175.912 174.600 0.006 0.000 1.018 135 S CA 1.512 59.716 58.200 0.008 0.000 0.988 135 S CB -0.059 63.144 63.200 0.005 0.000 0.778 135 S HN 0.792 nan 8.310 nan 0.000 0.498 136 K N -1.198 119.205 120.400 0.006 0.000 3.130 136 K HA 0.170 4.490 4.320 -0.000 0.000 0.201 136 K C -0.343 176.260 176.600 0.005 0.000 1.981 136 K CA 0.462 56.752 56.287 0.005 0.000 1.473 136 K CB 0.268 32.769 32.500 0.002 0.000 2.283 136 K HN 0.173 nan 8.250 nan 0.000 0.609 137 S N 0.784 116.487 115.700 0.005 0.000 2.454 137 S HA 0.401 4.871 4.470 -0.000 0.000 0.306 137 S C -0.716 173.888 174.600 0.006 0.000 1.100 137 S CA -0.351 57.852 58.200 0.005 0.000 1.087 137 S CB 1.694 64.896 63.200 0.004 0.000 1.019 137 S HN 0.233 nan 8.310 nan 0.000 0.480 138 T N 3.120 117.678 114.554 0.008 0.000 2.928 138 T HA 0.605 4.955 4.350 -0.000 0.000 0.284 138 T C -0.288 174.417 174.700 0.009 0.000 1.008 138 T CA 0.776 62.882 62.100 0.010 0.000 1.057 138 T CB 0.140 69.016 68.868 0.014 0.000 1.018 138 T HN 1.935 nan 8.240 nan 0.000 0.493 139 S N 1.398 117.103 115.700 0.009 0.000 3.585 139 S HA 0.168 4.638 4.470 -0.000 0.000 0.838 139 S C 0.554 175.157 174.600 0.004 0.000 1.320 139 S CA 0.236 58.440 58.200 0.008 0.000 0.956 139 S CB -1.422 61.785 63.200 0.011 0.000 0.463 139 S HN 1.917 nan 8.310 nan 0.000 0.392 140 G N 1.429 110.230 108.800 0.003 0.000 3.091 140 G HA2 0.689 4.649 3.960 -0.000 0.000 0.137 140 G HA3 0.689 4.649 3.960 -0.000 0.000 0.137 140 G C 0.376 175.276 174.900 -0.000 0.000 1.180 140 G CA 0.678 45.779 45.100 0.001 0.000 1.466 140 G HN 1.795 nan 8.290 nan 0.000 0.704 141 G N -0.565 108.233 108.800 -0.004 0.000 2.508 141 G HA2 0.444 4.404 3.960 -0.000 0.000 0.217 141 G HA3 0.444 4.404 3.960 -0.000 0.000 0.217 141 G C 0.142 175.036 174.900 -0.010 0.000 2.004 141 G CA 1.237 46.334 45.100 -0.005 0.000 0.750 141 G HN 0.808 nan 8.290 nan 0.000 0.730 142 T N 0.821 115.365 114.554 -0.016 0.000 2.882 142 T HA 0.605 4.955 4.350 -0.000 0.000 0.287 142 T C -0.362 174.318 174.700 -0.033 0.000 0.992 142 T CA 0.140 62.224 62.100 -0.027 0.000 1.076 142 T CB 0.944 69.796 68.868 -0.026 0.000 0.961 142 T HN 0.628 nan 8.240 nan 0.000 0.490 143 A N 2.655 125.443 122.820 -0.052 0.000 2.365 143 A HA 0.875 5.195 4.320 -0.000 0.000 0.318 143 A C -0.452 177.077 177.584 -0.092 0.000 1.091 143 A CA -0.743 51.260 52.037 -0.057 0.000 0.763 143 A CB 1.385 20.350 19.000 -0.057 0.000 1.248 143 A HN 1.055 nan 8.150 nan 0.000 0.442 144 A N 1.134 123.908 122.820 -0.077 0.000 2.340 144 A HA 0.831 5.151 4.320 -0.000 0.000 0.331 144 A C -0.583 176.938 177.584 -0.104 0.000 1.140 144 A CA -0.430 51.547 52.037 -0.101 0.000 0.801 144 A CB 0.567 19.539 19.000 -0.047 0.000 1.234 144 A HN 1.929 nan 8.150 nan 0.000 0.469 145 L N -0.773 120.348 121.223 -0.169 0.000 2.403 145 L HA 1.095 5.435 4.340 -0.000 0.000 0.253 145 L C 0.064 176.890 176.870 -0.074 0.000 1.045 145 L CA -0.055 54.716 54.840 -0.114 0.000 0.845 145 L CB 1.412 43.364 42.059 -0.178 0.000 1.447 145 L HN 1.403 nan 8.230 nan 0.000 0.411 146 G N -1.484 107.399 108.800 0.138 0.000 2.340 146 G HA2 0.493 4.453 3.960 -0.000 0.000 0.299 146 G HA3 0.493 4.453 3.960 -0.000 0.000 0.299 146 G C -2.040 173.123 174.900 0.439 0.000 1.291 146 G CA -0.358 44.989 45.100 0.411 0.000 0.841 146 G HN 0.801 nan 8.290 nan 0.000 0.500 147 c N -0.036 118.821 118.600 0.429 0.000 2.369 147 c HA 0.669 5.239 4.570 -0.000 0.000 0.322 147 c C -0.153 174.051 174.090 0.189 0.000 1.258 147 c CA -0.543 55.917 56.329 0.218 0.000 1.487 147 c CB 0.396 42.928 42.510 0.037 0.000 2.165 147 c HN 0.750 nan 8.230 nan 0.000 0.483 148 L N 5.496 126.830 121.223 0.186 0.000 2.261 148 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 148 L C -0.277 176.685 176.870 0.153 0.000 1.059 148 L CA 0.358 55.313 54.840 0.193 0.000 0.816 148 L CB 0.798 43.001 42.059 0.241 0.000 1.191 148 L HN 0.523 nan 8.230 nan 0.000 0.431 149 V N 6.257 126.245 119.914 0.122 0.000 2.258 149 V HA 0.296 4.416 4.120 -0.000 0.000 0.258 149 V C 0.584 176.792 176.094 0.190 0.000 1.121 149 V CA -0.533 61.808 62.300 0.068 0.000 0.942 149 V CB -0.260 31.569 31.823 0.009 0.000 1.170 149 V HN 0.666 nan 8.190 nan 0.000 0.487 150 K N 2.421 122.920 120.400 0.164 0.000 2.143 150 K HA 0.277 4.597 4.320 -0.000 0.000 0.272 150 K C -0.267 176.463 176.600 0.217 0.000 1.001 150 K CA -0.519 55.901 56.287 0.222 0.000 0.915 150 K CB 0.660 33.335 32.500 0.291 0.000 1.047 150 K HN 0.596 nan 8.250 nan 0.000 0.458 151 D N 1.920 122.432 120.400 0.186 0.000 3.082 151 D HA -0.217 4.423 4.640 -0.000 0.000 0.234 151 D C -1.176 175.243 176.300 0.199 0.000 1.159 151 D CA 1.188 55.266 54.000 0.129 0.000 0.875 151 D CB -1.164 39.704 40.800 0.113 0.000 0.946 151 D HN 0.447 nan 8.370 nan 0.000 0.411 152 Y N -1.272 119.091 120.300 0.105 0.000 2.545 152 Y HA 0.801 5.351 4.550 0.000 0.000 0.348 152 Y C -1.178 174.910 175.900 0.314 0.000 1.002 152 Y CA -1.705 56.433 58.100 0.065 0.000 1.039 152 Y CB 1.589 39.899 38.460 -0.251 0.000 1.271 152 Y HN -0.006 nan 8.280 nan 0.000 0.467 153 F N 4.227 124.424 119.950 0.411 0.000 2.608 153 F HA 0.665 5.191 4.527 -0.000 0.000 0.309 153 F C -2.659 173.424 175.800 0.471 0.000 1.103 153 F CA -2.213 56.033 58.000 0.411 0.000 0.954 153 F CB 2.572 41.687 39.000 0.193 0.000 1.267 153 F HN 0.429 nan 8.300 nan 0.000 0.444 154 P HA 0.175 nan 4.420 nan 0.000 0.343 154 P C -0.947 176.393 177.300 0.066 0.000 1.358 154 P CA 0.142 62.953 63.100 -0.481 0.000 0.802 154 P CB 1.002 32.418 31.700 -0.474 0.000 1.886 155 E N -0.439 119.693 120.200 -0.113 0.000 2.222 155 E HA 0.403 4.753 4.350 -0.000 0.000 0.267 155 E C -1.857 174.730 176.600 -0.021 0.000 0.963 155 E CA -1.747 54.620 56.400 -0.056 0.000 0.837 155 E CB 0.861 30.395 29.700 -0.277 0.000 1.183 155 E HN 0.407 nan 8.360 nan 0.000 0.403 156 P HA 0.279 nan 4.420 nan 0.000 0.281 156 P C -0.727 176.602 177.300 0.048 0.000 1.281 156 P CA -0.469 62.639 63.100 0.013 0.000 0.811 156 P CB 1.310 32.999 31.700 -0.018 0.000 1.154 157 V N -0.553 119.305 119.914 -0.093 0.000 2.960 157 V HA 0.565 4.685 4.120 -0.000 0.000 0.315 157 V C -0.528 175.502 176.094 -0.108 0.000 1.087 157 V CA -0.300 61.880 62.300 -0.200 0.000 0.982 157 V CB 2.275 33.723 31.823 -0.625 0.000 1.039 157 V HN 0.723 nan 8.190 nan 0.000 0.437 158 T N 3.388 117.883 114.554 -0.098 0.000 2.893 158 T HA 0.716 5.066 4.350 -0.000 0.000 0.291 158 T C -1.217 173.428 174.700 -0.091 0.000 1.028 158 T CA -0.431 61.630 62.100 -0.065 0.000 0.995 158 T CB 1.730 70.569 68.868 -0.049 0.000 1.051 158 T HN 0.515 nan 8.240 nan 0.000 0.470 159 V N 2.091 121.961 119.914 -0.074 0.000 2.569 159 V HA 0.750 4.870 4.120 -0.000 0.000 0.301 159 V C -0.266 175.760 176.094 -0.114 0.000 1.044 159 V CA -0.696 61.525 62.300 -0.131 0.000 0.874 159 V CB 1.762 33.533 31.823 -0.086 0.000 1.002 159 V HN 0.967 nan 8.190 nan 0.000 0.424 160 S N 3.865 119.443 115.700 -0.204 0.000 2.634 160 S HA 0.840 5.310 4.470 -0.000 0.000 0.296 160 S C -1.998 172.440 174.600 -0.271 0.000 1.104 160 S CA -0.484 57.658 58.200 -0.095 0.000 0.920 160 S CB 1.815 64.982 63.200 -0.055 0.000 1.111 160 S HN 0.556 nan 8.310 nan 0.000 0.493 161 W N 1.402 122.715 121.300 0.023 0.000 2.785 161 W HA 0.461 5.121 4.660 0.000 0.000 0.333 161 W C -0.006 176.542 176.519 0.047 0.000 1.062 161 W CA -0.230 57.143 57.345 0.047 0.000 1.233 161 W CB 1.061 30.555 29.460 0.057 0.000 1.413 161 W HN 0.910 nan 8.180 nan 0.000 0.489 162 N N 1.657 120.504 118.700 0.245 0.000 2.710 162 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 162 N C 0.003 175.559 175.510 0.077 0.000 1.059 162 N CA 1.710 54.848 53.050 0.146 0.000 0.720 162 N CB -1.452 37.141 38.487 0.176 0.000 0.983 162 N HN 0.458 nan 8.380 nan 0.000 0.544 163 S N -2.510 113.213 115.700 0.038 0.000 3.631 163 S HA -0.070 4.400 4.470 -0.000 0.000 0.366 163 S C 1.355 175.972 174.600 0.028 0.000 0.993 163 S CA 1.575 59.783 58.200 0.014 0.000 1.167 163 S CB -1.679 61.523 63.200 0.004 0.000 0.909 163 S HN 1.582 nan 8.310 nan 0.000 0.478 164 G N -0.820 108.010 108.800 0.050 0.000 2.159 164 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.256 164 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.256 164 G C 0.774 175.713 174.900 0.065 0.000 0.977 164 G CA 0.906 46.040 45.100 0.056 0.000 0.652 164 G HN 1.647 nan 8.290 nan 0.000 0.531 165 A N -0.790 122.076 122.820 0.077 0.000 1.887 165 A HA 0.611 4.931 4.320 -0.000 0.000 0.212 165 A C 1.285 178.918 177.584 0.083 0.000 1.198 165 A CA 1.456 53.532 52.037 0.066 0.000 0.628 165 A CB -0.003 19.030 19.000 0.056 0.000 0.847 165 A HN 1.306 nan 8.150 nan 0.000 0.449 166 L N 2.376 123.679 121.223 0.132 0.000 2.363 166 L HA 0.298 4.638 4.340 -0.000 0.000 0.286 166 L C 1.010 177.948 176.870 0.113 0.000 1.106 166 L CA 1.183 56.096 54.840 0.122 0.000 0.859 166 L CB 0.372 42.540 42.059 0.182 0.000 1.223 166 L HN 0.345 nan 8.230 nan 0.000 0.446 167 T N -1.142 113.440 114.554 0.047 0.000 3.001 167 T HA 0.213 4.563 4.350 -0.000 0.000 0.251 167 T C 0.759 175.431 174.700 -0.047 0.000 1.040 167 T CA -0.020 62.091 62.100 0.019 0.000 0.985 167 T CB -0.093 68.784 68.868 0.016 0.000 1.011 167 T HN 0.475 nan 8.240 nan 0.000 0.509 168 S N 1.578 117.238 115.700 -0.067 0.000 2.465 168 S HA 0.528 4.998 4.470 -0.000 0.000 0.279 168 S C 1.210 175.709 174.600 -0.169 0.000 1.201 168 S CA -0.141 57.999 58.200 -0.100 0.000 1.053 168 S CB 0.528 63.690 63.200 -0.062 0.000 0.953 168 S HN 0.854 nan 8.310 nan 0.000 0.488 169 G N 2.430 111.105 108.800 -0.208 0.000 2.323 169 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.292 169 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.292 169 G C -0.090 174.551 174.900 -0.431 0.000 1.040 169 G CA -0.133 44.790 45.100 -0.295 0.000 0.942 169 G HN 0.657 nan 8.290 nan 0.000 0.506 170 V N 2.422 122.063 119.914 -0.454 0.000 2.364 170 V HA 0.411 4.531 4.120 -0.000 0.000 0.272 170 V C -0.010 175.809 176.094 -0.460 0.000 1.036 170 V CA -0.751 61.326 62.300 -0.371 0.000 0.880 170 V CB 1.271 32.992 31.823 -0.170 0.000 0.991 170 V HN 0.424 nan 8.190 nan 0.000 0.460 171 H N 2.813 121.830 119.070 -0.088 0.000 2.792 171 H HA 0.340 4.896 4.556 0.000 0.000 0.298 171 H C -0.228 175.041 175.328 -0.099 0.000 1.042 171 H CA -0.420 55.514 56.048 -0.191 0.000 1.300 171 H CB 1.571 31.128 29.762 -0.341 0.000 1.431 171 H HN 0.486 nan 8.280 nan 0.000 0.496 172 T N 5.096 119.674 114.554 0.040 0.000 2.738 172 T HA 0.239 4.589 4.350 -0.000 0.000 0.298 172 T C 0.487 175.229 174.700 0.070 0.000 0.962 172 T CA -0.423 61.763 62.100 0.143 0.000 0.972 172 T CB -0.120 68.825 68.868 0.128 0.000 0.928 172 T HN 0.156 nan 8.240 nan 0.000 0.474 173 F N 3.215 123.244 119.950 0.130 0.000 2.410 173 F HA 0.356 4.883 4.527 -0.000 0.000 0.334 173 F C -1.489 174.364 175.800 0.089 0.000 1.134 173 F CA -2.278 55.782 58.000 0.100 0.000 1.227 173 F CB -0.275 38.778 39.000 0.089 0.000 1.194 173 F HN 0.349 nan 8.300 nan 0.000 0.571 174 P HA -0.063 nan 4.420 nan 0.000 0.266 174 P C -1.029 176.384 177.300 0.190 0.000 1.162 174 P CA 0.315 63.527 63.100 0.187 0.000 0.758 174 P CB 0.292 32.094 31.700 0.170 0.000 0.774 175 A N 2.962 125.866 122.820 0.141 0.000 2.316 175 A HA 0.461 4.781 4.320 -0.000 0.000 0.284 175 A C -0.377 177.316 177.584 0.181 0.000 1.115 175 A CA -0.322 51.809 52.037 0.156 0.000 0.812 175 A CB 0.617 19.653 19.000 0.060 0.000 1.064 175 A HN 0.392 nan 8.150 nan 0.000 0.489 176 V N 3.552 123.584 119.914 0.196 0.000 2.495 176 V HA 0.253 4.373 4.120 -0.000 0.000 0.298 176 V C -0.338 175.849 176.094 0.155 0.000 1.031 176 V CA -0.758 61.635 62.300 0.156 0.000 0.871 176 V CB 1.635 33.508 31.823 0.083 0.000 0.988 176 V HN 0.820 nan 8.190 nan 0.000 0.432 177 L N 5.949 127.226 121.223 0.090 0.000 2.361 177 L HA 0.366 4.705 4.340 -0.000 0.000 0.278 177 L C 0.448 177.267 176.870 -0.086 0.000 1.113 177 L CA 0.455 55.219 54.840 -0.127 0.000 0.849 177 L CB 1.121 43.096 42.059 -0.141 0.000 1.155 177 L HN 0.790 nan 8.230 nan 0.000 0.452 178 Q N 2.077 121.804 119.800 -0.121 0.000 2.396 178 Q HA 0.076 4.416 4.340 -0.000 0.000 0.221 178 Q C 1.180 177.135 176.000 -0.076 0.000 1.025 178 Q CA -0.256 55.502 55.803 -0.074 0.000 0.946 178 Q CB 0.797 29.496 28.738 -0.066 0.000 1.224 178 Q HN 0.678 nan 8.270 nan 0.000 0.539 179 S N 0.274 115.944 115.700 -0.051 0.000 2.383 179 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 179 S C 1.812 176.376 174.600 -0.060 0.000 1.030 179 S CA 1.667 59.840 58.200 -0.046 0.000 1.002 179 S CB -0.297 62.884 63.200 -0.032 0.000 0.829 179 S HN 0.744 nan 8.310 nan 0.000 0.467 180 S N 0.150 115.811 115.700 -0.066 0.000 2.537 180 S HA 0.132 4.602 4.470 -0.000 0.000 0.240 180 S C 1.568 176.099 174.600 -0.115 0.000 0.981 180 S CA 1.246 59.400 58.200 -0.077 0.000 0.948 180 S CB -0.601 62.563 63.200 -0.060 0.000 0.759 180 S HN 0.987 nan 8.310 nan 0.000 0.531 181 G N -0.077 108.638 108.800 -0.142 0.000 2.179 181 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 181 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 181 G C -0.236 174.525 174.900 -0.231 0.000 0.977 181 G CA 0.308 45.295 45.100 -0.188 0.000 0.641 181 G HN 0.477 nan 8.290 nan 0.000 0.533 182 L N 0.368 121.463 121.223 -0.213 0.000 2.322 182 L HA 0.695 5.035 4.340 -0.000 0.000 0.279 182 L C 0.549 177.202 176.870 -0.360 0.000 1.036 182 L CA -1.922 52.802 54.840 -0.194 0.000 0.807 182 L CB 0.647 42.665 42.059 -0.068 0.000 1.226 182 L HN 0.142 nan 8.230 nan 0.000 0.433 183 Y N 0.541 120.646 120.300 -0.325 0.000 2.298 183 Y HA 0.532 5.082 4.550 -0.000 0.000 0.329 183 Y C 0.872 176.510 175.900 -0.436 0.000 1.293 183 Y CA 0.031 57.821 58.100 -0.517 0.000 1.388 183 Y CB 1.233 39.075 38.460 -1.029 0.000 1.309 183 Y HN 0.574 nan 8.280 nan 0.000 0.544 184 S N 1.320 117.033 115.700 0.022 0.000 2.536 184 S HA 0.773 5.243 4.470 -0.000 0.000 0.271 184 S C -1.752 172.983 174.600 0.225 0.000 1.134 184 S CA -0.675 57.624 58.200 0.164 0.000 0.897 184 S CB 0.636 63.903 63.200 0.113 0.000 1.094 184 S HN 0.615 nan 8.310 nan 0.000 0.473 185 L N 1.114 122.503 121.223 0.277 0.000 2.397 185 L HA 1.000 5.340 4.340 -0.000 0.000 0.251 185 L C -0.941 176.045 176.870 0.194 0.000 1.064 185 L CA -0.436 54.540 54.840 0.227 0.000 0.859 185 L CB 1.541 43.756 42.059 0.259 0.000 1.468 185 L HN 0.464 nan 8.230 nan 0.000 0.411 186 S N -0.186 115.643 115.700 0.216 0.000 2.549 186 S HA 0.776 5.246 4.470 -0.000 0.000 0.280 186 S C -1.131 173.697 174.600 0.380 0.000 1.109 186 S CA -0.628 57.710 58.200 0.231 0.000 0.905 186 S CB 1.687 64.969 63.200 0.136 0.000 1.081 186 S HN 0.826 nan 8.310 nan 0.000 0.477 187 S N 1.451 117.382 115.700 0.385 0.000 2.502 187 S HA 0.793 5.263 4.470 -0.000 0.000 0.304 187 S C -1.023 173.903 174.600 0.542 0.000 1.097 187 S CA -0.469 58.025 58.200 0.490 0.000 1.045 187 S CB 1.081 64.594 63.200 0.523 0.000 1.019 187 S HN 0.545 nan 8.310 nan 0.000 0.481 188 V N 4.815 124.952 119.914 0.372 0.000 3.040 188 V HA 0.903 5.023 4.120 -0.000 0.000 0.312 188 V C -0.980 175.022 176.094 -0.153 0.000 1.115 188 V CA -0.388 62.001 62.300 0.149 0.000 0.998 188 V CB 2.256 34.231 31.823 0.253 0.000 1.042 188 V HN 0.707 nan 8.190 nan 0.000 0.433 189 V N 3.301 122.989 119.914 -0.377 0.000 3.012 189 V HA 0.783 4.903 4.120 -0.000 0.000 0.307 189 V C -0.602 175.287 176.094 -0.342 0.000 1.166 189 V CA 0.015 62.012 62.300 -0.505 0.000 0.974 189 V CB 2.956 34.153 31.823 -1.043 0.000 1.040 189 V HN 1.089 nan 8.190 nan 0.000 0.428 190 T N 2.835 117.239 114.554 -0.250 0.000 2.792 190 T HA 0.826 5.176 4.350 -0.000 0.000 0.280 190 T C -0.610 173.978 174.700 -0.187 0.000 0.990 190 T CA -0.498 61.497 62.100 -0.175 0.000 0.960 190 T CB 1.284 70.103 68.868 -0.082 0.000 0.939 190 T HN 1.293 nan 8.240 nan 0.000 0.439 191 V N -0.562 119.238 119.914 -0.190 0.000 3.102 191 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 191 V C -3.160 172.888 176.094 -0.076 0.000 1.135 191 V CA -3.416 58.798 62.300 -0.145 0.000 1.022 191 V CB 1.480 33.163 31.823 -0.234 0.000 1.056 191 V HN 0.591 nan 8.190 nan 0.000 0.436 192 P HA 0.237 nan 4.420 nan 0.000 0.266 192 P C 0.597 177.901 177.300 0.007 0.000 1.195 192 P CA 0.250 63.349 63.100 -0.002 0.000 0.768 192 P CB 0.721 32.432 31.700 0.018 0.000 0.838 193 S N 0.445 116.147 115.700 0.004 0.000 2.555 193 S HA -0.089 4.381 4.470 -0.000 0.000 0.230 193 S C 1.644 176.262 174.600 0.031 0.000 0.978 193 S CA 1.088 59.297 58.200 0.014 0.000 0.934 193 S CB -0.574 62.630 63.200 0.007 0.000 0.766 193 S HN 0.579 nan 8.310 nan 0.000 0.533 194 S N 2.307 118.025 115.700 0.031 0.000 2.377 194 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 194 S C 2.121 176.751 174.600 0.049 0.000 1.030 194 S CA 0.967 59.187 58.200 0.033 0.000 0.970 194 S CB -0.759 62.455 63.200 0.025 0.000 0.830 194 S HN 0.630 nan 8.310 nan 0.000 0.473 195 S N 2.465 118.207 115.700 0.070 0.000 2.402 195 S HA 0.062 4.532 4.470 -0.000 0.000 0.229 195 S C 0.836 175.529 174.600 0.156 0.000 1.021 195 S CA 0.085 58.349 58.200 0.108 0.000 0.974 195 S CB -1.187 62.108 63.200 0.159 0.000 0.800 195 S HN 0.486 nan 8.310 nan 0.000 0.484 196 L N 2.656 123.978 121.223 0.164 0.000 2.737 196 L HA 0.213 4.553 4.340 -0.000 0.000 0.275 196 L C 1.706 178.650 176.870 0.123 0.000 1.179 196 L CA 0.700 55.651 54.840 0.185 0.000 0.970 196 L CB -0.692 41.430 42.059 0.105 0.000 1.268 196 L HN 0.658 nan 8.230 nan 0.000 0.485 197 G N 1.857 110.727 108.800 0.117 0.000 2.268 197 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.240 197 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.240 197 G C 0.940 175.857 174.900 0.029 0.000 1.010 197 G CA 0.682 45.818 45.100 0.060 0.000 0.618 197 G HN 0.659 nan 8.290 nan 0.000 0.516 198 T N -2.064 112.506 114.554 0.027 0.000 3.035 198 T HA 0.380 4.730 4.350 -0.000 0.000 0.259 198 T C 0.898 175.578 174.700 -0.035 0.000 1.078 198 T CA 1.533 63.635 62.100 0.003 0.000 1.132 198 T CB 0.222 69.097 68.868 0.011 0.000 0.900 198 T HN 0.409 nan 8.240 nan 0.000 0.480 199 Q N 2.092 121.853 119.800 -0.066 0.000 2.377 199 Q HA 0.433 4.773 4.340 -0.000 0.000 0.271 199 Q C -0.791 174.970 176.000 -0.398 0.000 1.077 199 Q CA -0.490 55.175 55.803 -0.231 0.000 0.820 199 Q CB 2.245 30.808 28.738 -0.291 0.000 1.347 199 Q HN 0.537 nan 8.270 nan 0.000 0.444 200 T N -0.959 113.334 114.554 -0.435 0.000 2.907 200 T HA 0.649 4.999 4.350 -0.000 0.000 0.284 200 T C -0.652 173.651 174.700 -0.660 0.000 1.004 200 T CA -0.446 61.425 62.100 -0.381 0.000 1.063 200 T CB 0.516 69.294 68.868 -0.151 0.000 0.992 200 T HN 0.325 nan 8.240 nan 0.000 0.483 201 Y N 1.020 121.391 120.300 0.119 0.000 2.329 201 Y HA 0.618 5.168 4.550 0.000 0.000 0.328 201 Y C -0.510 175.529 175.900 0.231 0.000 0.992 201 Y CA -1.365 56.861 58.100 0.210 0.000 1.151 201 Y CB 1.144 39.742 38.460 0.230 0.000 1.150 201 Y HN 0.570 nan 8.280 nan 0.000 0.450 202 I N 3.566 124.322 120.570 0.310 0.000 2.530 202 I HA 0.552 4.722 4.170 -0.000 0.000 0.297 202 I C -0.500 175.579 176.117 -0.064 0.000 1.011 202 I CA -0.692 60.676 61.300 0.114 0.000 1.107 202 I CB 1.550 39.569 38.000 0.031 0.000 1.285 202 I HN 0.714 nan 8.210 nan 0.000 0.436 203 c N 2.323 120.687 118.600 -0.393 0.000 2.382 203 c HA 0.670 5.240 4.570 -0.000 0.000 0.327 203 c C -0.458 173.368 174.090 -0.441 0.000 1.250 203 c CA -0.935 54.891 56.329 -0.839 0.000 1.707 203 c CB 0.077 41.740 42.510 -1.411 0.000 2.272 203 c HN 0.844 nan 8.230 nan 0.000 0.506 204 N N 1.900 120.362 118.700 -0.397 0.000 2.527 204 N HA 0.498 5.238 4.740 -0.000 0.000 0.236 204 N C -0.912 174.461 175.510 -0.229 0.000 0.999 204 N CA -0.399 52.511 53.050 -0.233 0.000 0.935 204 N CB 1.513 39.906 38.487 -0.157 0.000 1.132 204 N HN 0.642 nan 8.380 nan 0.000 0.511 205 V N 2.383 122.177 119.914 -0.201 0.000 2.350 205 V HA 0.270 4.390 4.120 -0.000 0.000 0.276 205 V C 0.014 176.028 176.094 -0.133 0.000 1.028 205 V CA -0.789 61.404 62.300 -0.180 0.000 0.860 205 V CB 0.880 32.587 31.823 -0.193 0.000 0.990 205 V HN 0.714 nan 8.190 nan 0.000 0.453 206 N N 2.956 121.590 118.700 -0.110 0.000 2.372 206 N HA 0.279 5.019 4.740 -0.000 0.000 0.285 206 N C -1.279 174.211 175.510 -0.034 0.000 1.008 206 N CA -0.560 52.450 53.050 -0.067 0.000 0.880 206 N CB 1.321 39.773 38.487 -0.059 0.000 1.239 206 N HN 0.786 nan 8.380 nan 0.000 0.484 207 H N 3.091 122.078 119.070 -0.137 0.000 2.572 207 H HA 0.302 4.858 4.556 -0.000 0.000 0.248 207 H C 0.450 175.730 175.328 -0.079 0.000 1.397 207 H CA -0.335 55.628 56.048 -0.142 0.000 1.319 207 H CB 0.622 30.294 29.762 -0.149 0.000 1.452 207 H HN 0.570 nan 8.280 nan 0.000 0.535 208 K N 2.962 123.292 120.400 -0.118 0.000 2.089 208 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 208 K C -0.825 175.645 176.600 -0.218 0.000 1.048 208 K CA 1.819 58.026 56.287 -0.134 0.000 0.926 208 K CB -0.882 31.561 32.500 -0.095 0.000 0.714 208 K HN 0.477 nan 8.250 nan 0.000 0.448 209 P HA -0.210 nan 4.420 nan 0.000 0.216 209 P C 0.865 178.030 177.300 -0.226 0.000 1.154 209 P CA 1.819 64.707 63.100 -0.353 0.000 0.865 209 P CB 0.021 31.422 31.700 -0.500 0.000 0.789 210 S N -3.194 112.378 115.700 -0.214 0.000 2.568 210 S HA 0.200 4.670 4.470 -0.000 0.000 0.232 210 S C 0.716 175.316 174.600 -0.001 0.000 0.975 210 S CA -0.023 58.172 58.200 -0.009 0.000 0.949 210 S CB -1.075 62.215 63.200 0.151 0.000 0.829 210 S HN 0.042 nan 8.310 nan 0.000 0.479 211 N N 1.187 119.864 118.700 -0.039 0.000 2.708 211 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 211 N C -0.888 174.623 175.510 0.001 0.000 1.097 211 N CA 1.229 54.267 53.050 -0.020 0.000 0.710 211 N CB -1.853 36.625 38.487 -0.016 0.000 1.032 211 N HN 0.574 nan 8.380 nan 0.000 0.551 212 T N 0.886 115.456 114.554 0.027 0.000 2.845 212 T HA 0.356 4.706 4.350 -0.000 0.000 0.288 212 T C 0.159 174.857 174.700 -0.005 0.000 0.980 212 T CA -0.346 61.767 62.100 0.021 0.000 1.071 212 T CB 1.789 70.682 68.868 0.042 0.000 0.941 212 T HN 0.207 nan 8.240 nan 0.000 0.487 213 K N 2.992 123.376 120.400 -0.028 0.000 2.716 213 K HA 0.468 4.788 4.320 -0.000 0.000 0.249 213 K C -1.718 174.848 176.600 -0.057 0.000 1.004 213 K CA -0.410 55.850 56.287 -0.045 0.000 0.968 213 K CB 1.054 33.532 32.500 -0.037 0.000 1.214 213 K HN 0.407 nan 8.250 nan 0.000 0.476 214 V N 2.343 122.208 119.914 -0.081 0.000 2.581 214 V HA 0.444 4.564 4.120 -0.000 0.000 0.303 214 V C -0.648 175.382 176.094 -0.107 0.000 1.041 214 V CA -0.828 61.417 62.300 -0.092 0.000 0.907 214 V CB 1.922 33.677 31.823 -0.113 0.000 0.994 214 V HN 0.659 nan 8.190 nan 0.000 0.442 215 D N 2.655 123.000 120.400 -0.092 0.000 2.502 215 D HA 0.646 5.286 4.640 -0.000 0.000 0.249 215 D C -0.637 175.615 176.300 -0.080 0.000 1.092 215 D CA -0.510 53.433 54.000 -0.095 0.000 0.839 215 D CB 2.107 42.867 40.800 -0.067 0.000 1.264 215 D HN 0.481 nan 8.370 nan 0.000 0.511 216 K N 1.295 121.640 120.400 -0.092 0.000 2.541 216 K HA 0.296 4.616 4.320 -0.000 0.000 0.250 216 K C -1.122 175.471 176.600 -0.011 0.000 0.950 216 K CA -0.720 55.538 56.287 -0.048 0.000 0.805 216 K CB 1.376 33.838 32.500 -0.063 0.000 1.166 216 K HN 0.119 nan 8.250 nan 0.000 0.430 217 K N 4.028 124.447 120.400 0.032 0.000 2.276 217 K HA 0.286 4.606 4.320 -0.000 0.000 0.285 217 K C -0.925 175.751 176.600 0.127 0.000 1.062 217 K CA -0.632 55.704 56.287 0.082 0.000 0.918 217 K CB 0.780 33.315 32.500 0.058 0.000 1.055 217 K HN 0.439 nan 8.250 nan 0.000 0.477 218 V N 5.276 125.316 119.914 0.211 0.000 2.368 218 V HA 0.233 4.353 4.120 -0.000 0.000 0.266 218 V C -0.045 176.193 176.094 0.240 0.000 1.045 218 V CA -0.424 62.017 62.300 0.236 0.000 0.899 218 V CB 0.825 32.845 31.823 0.329 0.000 1.006 218 V HN 0.745 nan 8.190 nan 0.000 0.470 219 E N 4.597 124.898 120.200 0.169 0.000 2.359 219 E HA 0.582 4.932 4.350 -0.000 0.000 0.266 219 E C -2.562 174.107 176.600 0.116 0.000 0.920 219 E CA -2.110 54.383 56.400 0.156 0.000 0.788 219 E CB 2.073 31.841 29.700 0.112 0.000 1.279 219 E HN 0.375 nan 8.360 nan 0.000 0.438 220 P HA 0.131 nan 4.420 nan 0.000 0.272 220 P C -0.159 177.174 177.300 0.056 0.000 1.240 220 P CA -0.024 63.119 63.100 0.071 0.000 0.791 220 P CB 0.788 32.527 31.700 0.065 0.000 0.978 221 K N -1.181 119.245 120.400 0.044 0.000 1.776 221 K HA 0.679 4.999 4.320 -0.000 0.000 0.262 221 K C 0.468 177.084 176.600 0.027 0.000 0.971 221 K CA -0.538 55.770 56.287 0.035 0.000 0.943 221 K CB 0.242 32.762 32.500 0.034 0.000 2.334 221 K HN 0.187 nan 8.250 nan 0.000 0.894 222 S N -1.718 113.994 115.700 0.021 0.000 2.699 222 S HA 0.208 4.678 4.470 -0.000 0.000 0.277 222 S C -0.493 174.115 174.600 0.012 0.000 1.062 222 S CA -0.114 58.096 58.200 0.016 0.000 1.116 222 S CB 0.202 63.411 63.200 0.016 0.000 0.977 222 S HN 0.603 nan 8.310 nan 0.000 0.498 223 C N 0.000 119.307 119.300 0.011 0.000 2.653 223 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 223 C CA 0.000 59.023 59.018 0.007 0.000 1.963 223 C CB 0.000 27.744 27.740 0.006 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568