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 3it5_1_A DATA FIRST_RESID 1 DATA SEQUENCE APPSNLMQLP WRQGYSWQPN GAHSNTGSGY PYSSFDASYD WPRWGSATYS DATA SEQUENCE VVAAHAGTVR VLSRcQVRVT HPSGWATNYY HMDQIQVSNG QQVSADTKLG DATA SEQUENCE VYAGNINTAL cEGGSSTGPH LHFSLLYNGA FVSLQGASFG PYRINVGTSN DATA SEQUENCE YDNDcRRYYF YNQSAGTTHc AFRPLYNPGL AL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.421 177.584 -0.272 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 2 P HA 0.398 nan 4.420 nan 0.000 0.269 2 P C -2.584 174.333 177.300 -0.639 0.000 1.209 2 P CA -0.670 61.636 63.100 -1.323 0.000 0.776 2 P CB -0.440 30.294 31.700 -1.611 0.000 0.876 3 P HA -0.037 nan 4.420 nan 0.000 0.264 3 P C 0.888 178.006 177.300 -0.303 0.000 1.193 3 P CA 0.284 63.213 63.100 -0.284 0.000 0.763 3 P CB 0.172 31.750 31.700 -0.203 0.000 0.810 4 S N 1.623 117.191 115.700 -0.220 0.000 2.500 4 S HA -0.153 4.317 4.470 0.000 0.000 0.239 4 S C 1.101 175.597 174.600 -0.172 0.000 0.989 4 S CA 0.960 59.041 58.200 -0.199 0.000 0.951 4 S CB -0.820 62.300 63.200 -0.132 0.000 0.759 4 S HN 0.582 nan 8.310 nan 0.000 0.523 5 N N 0.408 119.014 118.700 -0.156 0.000 2.214 5 N HA 0.147 4.887 4.740 0.000 0.000 0.214 5 N C 0.973 176.407 175.510 -0.127 0.000 1.132 5 N CA -0.207 52.772 53.050 -0.118 0.000 0.856 5 N CB -0.024 38.415 38.487 -0.081 0.000 1.020 5 N HN 0.393 nan 8.380 nan 0.000 0.509 6 L N -0.255 120.850 121.223 -0.196 0.000 2.249 6 L HA 0.451 4.792 4.340 0.000 0.000 0.207 6 L C 0.310 177.096 176.870 -0.140 0.000 1.090 6 L CA 1.053 55.760 54.840 -0.222 0.000 0.802 6 L CB 0.010 41.839 42.059 -0.383 0.000 0.947 6 L HN 0.100 nan 8.230 nan 0.000 0.453 7 M N -0.441 119.070 119.600 -0.149 0.000 2.464 7 M HA 0.366 4.846 4.480 0.000 0.000 0.308 7 M C -0.800 175.529 176.300 0.049 0.000 1.127 7 M CA -0.513 54.782 55.300 -0.009 0.000 0.913 7 M CB 2.316 34.879 32.600 -0.062 0.000 1.689 7 M HN 0.121 nan 8.290 nan 0.000 0.445 8 Q N 1.713 121.583 119.800 0.116 0.000 2.385 8 Q HA 0.808 5.148 4.340 0.000 0.000 0.262 8 Q C -1.216 174.815 176.000 0.052 0.000 1.050 8 Q CA -1.046 54.786 55.803 0.048 0.000 0.903 8 Q CB 1.215 29.908 28.738 -0.075 0.000 1.325 8 Q HN 0.607 nan 8.270 nan 0.000 0.485 9 L N 1.649 122.716 121.223 -0.261 0.000 2.439 9 L HA 0.229 4.569 4.340 0.000 0.000 0.269 9 L C -1.695 174.646 176.870 -0.883 0.000 1.179 9 L CA -1.817 52.579 54.840 -0.740 0.000 0.828 9 L CB 0.372 41.612 42.059 -1.365 0.000 1.106 9 L HN 0.645 nan 8.230 nan 0.000 0.467 10 P HA 0.023 nan 4.420 nan 0.000 0.246 10 P C -1.331 175.751 177.300 -0.363 0.000 1.686 10 P CA 0.051 62.836 63.100 -0.523 0.000 0.867 10 P CB -0.589 30.712 31.700 -0.665 0.000 1.733 11 W N -1.460 119.505 121.300 -0.559 0.000 3.032 11 W HA 0.581 5.241 4.660 0.000 0.000 0.341 11 W C -0.434 175.816 176.519 -0.448 0.000 1.202 11 W CA -1.655 55.222 57.345 -0.780 0.000 1.132 11 W CB 0.343 28.739 29.460 -1.773 0.000 1.465 11 W HN -0.343 nan 8.180 nan 0.000 0.576 12 R N 2.000 122.452 120.500 -0.079 0.000 2.583 12 R HA -0.050 4.290 4.340 0.000 0.000 0.274 12 R C 0.465 176.827 176.300 0.104 0.000 0.998 12 R CA 0.014 56.117 56.100 0.005 0.000 1.081 12 R CB 0.358 30.643 30.300 -0.024 0.000 0.940 12 R HN 0.570 nan 8.270 nan 0.000 0.413 13 Q N 0.783 120.594 119.800 0.019 0.000 2.315 13 Q HA 0.026 4.366 4.340 0.000 0.000 0.289 13 Q C 0.867 176.873 176.000 0.010 0.000 1.044 13 Q CA 1.343 57.114 55.803 -0.055 0.000 0.920 13 Q CB 0.581 29.287 28.738 -0.053 0.000 1.214 13 Q HN 0.888 nan 8.270 nan 0.000 0.392 14 G N 2.349 110.990 108.800 -0.265 0.000 2.175 14 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 14 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 14 G C -0.712 173.936 174.900 -0.421 0.000 0.982 14 G CA 0.165 45.085 45.100 -0.300 0.000 0.641 14 G HN 0.602 nan 8.290 nan 0.000 0.527 15 Y N 0.383 120.642 120.300 -0.069 0.000 2.598 15 Y HA 0.730 5.280 4.550 0.000 0.000 0.340 15 Y C 0.461 176.455 175.900 0.157 0.000 1.038 15 Y CA -0.696 57.458 58.100 0.090 0.000 1.100 15 Y CB 2.265 40.775 38.460 0.083 0.000 1.281 15 Y HN 0.100 nan 8.280 nan 0.000 0.488 16 S N 0.831 116.732 115.700 0.335 0.000 2.594 16 S HA 0.440 4.910 4.470 0.000 0.000 0.296 16 S C -1.726 172.955 174.600 0.135 0.000 1.124 16 S CA -0.777 57.578 58.200 0.260 0.000 1.011 16 S CB 0.702 64.090 63.200 0.313 0.000 1.016 16 S HN 0.435 nan 8.310 nan 0.000 0.485 17 W N 1.556 122.391 121.300 -0.775 0.000 2.736 17 W HA 0.511 5.171 4.660 0.000 0.000 0.355 17 W C -0.128 176.105 176.519 -0.477 0.000 1.102 17 W CA -1.344 55.486 57.345 -0.857 0.000 1.164 17 W CB 0.567 29.029 29.460 -1.663 0.000 1.422 17 W HN 0.476 nan 8.180 nan 0.000 0.572 18 Q N 3.105 122.905 119.800 -0.001 0.000 2.331 18 Q HA 0.290 4.631 4.340 0.000 0.000 0.257 18 Q C -2.111 174.106 176.000 0.361 0.000 0.957 18 Q CA -1.642 54.274 55.803 0.188 0.000 0.923 18 Q CB 1.616 30.570 28.738 0.360 0.000 1.212 18 Q HN -0.096 nan 8.270 nan 0.000 0.443 19 P HA 0.107 nan 4.420 nan 0.000 0.282 19 P C -1.144 176.209 177.300 0.087 0.000 1.259 19 P CA -0.489 62.839 63.100 0.380 0.000 0.826 19 P CB 1.020 32.876 31.700 0.259 0.000 1.064 20 N N -0.535 118.275 118.700 0.183 0.000 2.741 20 N HA 0.359 5.099 4.740 0.000 0.000 0.310 20 N C 0.059 175.501 175.510 -0.113 0.000 1.295 20 N CA -0.668 52.201 53.050 -0.302 0.000 0.893 20 N CB -0.235 38.130 38.487 -0.203 0.000 1.247 20 N HN 0.379 nan 8.380 nan 0.000 0.596 21 G N -1.293 107.284 108.800 -0.372 0.000 2.491 21 G HA2 0.452 4.412 3.960 0.000 0.000 0.242 21 G HA3 0.452 4.412 3.960 0.000 0.000 0.242 21 G C 0.047 174.651 174.900 -0.493 0.000 1.266 21 G CA 0.004 44.556 45.100 -0.913 0.000 0.844 21 G HN 0.806 nan 8.290 nan 0.000 0.571 22 A N 2.207 124.584 122.820 -0.738 0.000 2.498 22 A HA 0.569 4.889 4.320 0.000 0.000 0.239 22 A C 0.468 177.817 177.584 -0.391 0.000 1.068 22 A CA 0.080 51.970 52.037 -0.245 0.000 0.766 22 A CB 0.008 19.018 19.000 0.016 0.000 1.003 22 A HN 1.184 nan 8.150 nan 0.000 0.497 23 H N -0.328 118.453 119.070 -0.482 0.000 2.981 23 H HA 0.606 5.162 4.556 0.000 0.000 0.327 23 H C -0.407 174.708 175.328 -0.355 0.000 1.342 23 H CA -0.236 55.391 56.048 -0.703 0.000 1.123 23 H CB 0.424 29.514 29.762 -1.120 0.000 1.851 23 H HN 0.799 nan 8.280 nan 0.000 0.531 24 S N -0.143 115.441 115.700 -0.192 0.000 2.614 24 S HA -0.042 4.428 4.470 0.000 0.000 0.265 24 S C 1.009 175.547 174.600 -0.103 0.000 1.303 24 S CA 0.188 58.314 58.200 -0.124 0.000 1.000 24 S CB 1.208 64.392 63.200 -0.026 0.000 0.935 24 S HN 0.720 nan 8.310 nan 0.000 0.551 25 N N 1.113 119.641 118.700 -0.286 0.000 2.132 25 N HA -0.168 4.572 4.740 0.000 0.000 0.191 25 N C 1.721 177.175 175.510 -0.093 0.000 1.015 25 N CA 2.317 55.219 53.050 -0.247 0.000 0.864 25 N CB -0.616 37.299 38.487 -0.954 0.000 1.006 25 N HN 0.887 nan 8.380 nan 0.000 0.430 26 T N -4.794 109.710 114.554 -0.083 0.000 3.081 26 T HA 0.278 4.628 4.350 0.000 0.000 0.255 26 T C 1.473 176.221 174.700 0.079 0.000 1.113 26 T CA 0.610 62.701 62.100 -0.015 0.000 1.082 26 T CB -0.075 68.787 68.868 -0.010 0.000 0.939 26 T HN 0.300 nan 8.240 nan 0.000 0.506 27 G N 0.970 109.838 108.800 0.114 0.000 2.179 27 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 27 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 27 G C 1.030 175.992 174.900 0.105 0.000 0.977 27 G CA 1.000 46.185 45.100 0.141 0.000 0.641 27 G HN 1.079 nan 8.290 nan 0.000 0.533 28 S N -1.066 114.679 115.700 0.076 0.000 2.979 28 S HA 0.588 5.058 4.470 0.000 0.000 0.243 28 S C 1.738 176.404 174.600 0.109 0.000 1.036 28 S CA 1.203 59.455 58.200 0.086 0.000 0.846 28 S CB -0.037 63.212 63.200 0.082 0.000 0.806 28 S HN 1.479 nan 8.310 nan 0.000 0.568 29 G N 0.435 109.304 108.800 0.116 0.000 2.582 29 G HA2 0.504 4.464 3.960 0.000 0.000 0.232 29 G HA3 0.504 4.464 3.960 0.000 0.000 0.232 29 G C -1.352 173.735 174.900 0.311 0.000 1.458 29 G CA -0.570 44.638 45.100 0.181 0.000 1.062 29 G HN 0.366 nan 8.290 nan 0.000 0.566 30 Y N 1.079 121.456 120.300 0.128 0.000 2.425 30 Y HA 0.569 5.119 4.550 -0.000 0.000 0.344 30 Y C -1.883 174.066 175.900 0.082 0.000 0.969 30 Y CA -1.651 56.522 58.100 0.122 0.000 1.052 30 Y CB 2.062 40.548 38.460 0.043 0.000 1.215 30 Y HN 0.451 nan 8.280 nan 0.000 0.451 31 P HA 0.284 nan 4.420 nan 0.000 0.284 31 P C -1.662 175.548 177.300 -0.151 0.000 1.287 31 P CA -0.574 62.144 63.100 -0.636 0.000 0.824 31 P CB 1.142 32.557 31.700 -0.474 0.000 1.180 32 Y N 0.547 120.595 120.300 -0.420 0.000 2.636 32 Y HA 0.111 4.661 4.550 0.000 0.000 0.334 32 Y C 1.795 177.583 175.900 -0.187 0.000 1.286 32 Y CA -0.745 57.211 58.100 -0.241 0.000 1.688 32 Y CB -0.829 37.529 38.460 -0.171 0.000 1.662 32 Y HN 0.346 nan 8.280 nan 0.000 0.465 33 S N -1.116 114.552 115.700 -0.053 0.000 2.501 33 S HA 0.143 4.614 4.470 0.000 0.000 0.220 33 S C 0.569 175.083 174.600 -0.143 0.000 0.997 33 S CA -0.068 58.105 58.200 -0.045 0.000 0.919 33 S CB 0.210 63.414 63.200 0.007 0.000 0.778 33 S HN 0.229 nan 8.310 nan 0.000 0.523 34 S N 1.037 116.548 115.700 -0.314 0.000 2.568 34 S HA 0.797 5.267 4.470 0.000 0.000 0.293 34 S C -0.940 173.392 174.600 -0.446 0.000 1.089 34 S CA -0.907 56.976 58.200 -0.529 0.000 0.945 34 S CB 1.539 64.234 63.200 -0.842 0.000 1.077 34 S HN 0.557 nan 8.310 nan 0.000 0.485 35 F N -0.864 118.933 119.950 -0.255 0.000 2.613 35 F HA 0.744 5.271 4.527 0.000 0.000 0.310 35 F C -1.229 174.773 175.800 0.336 0.000 1.085 35 F CA -0.981 57.055 58.000 0.061 0.000 0.945 35 F CB 0.982 40.140 39.000 0.264 0.000 1.298 35 F HN 0.294 nan 8.300 nan 0.000 0.455 36 D N 1.615 122.433 120.400 0.697 0.000 2.277 36 D HA 0.689 5.330 4.640 0.000 0.000 0.250 36 D C -0.863 175.862 176.300 0.708 0.000 1.032 36 D CA -0.205 54.194 54.000 0.665 0.000 0.947 36 D CB 1.952 43.234 40.800 0.804 0.000 1.159 36 D HN 0.961 nan 8.370 nan 0.000 0.460 37 A N 0.316 123.398 122.820 0.435 0.000 2.517 37 A HA 0.588 4.908 4.320 0.000 0.000 0.297 37 A C -1.023 176.352 177.584 -0.347 0.000 1.050 37 A CA -0.604 51.627 52.037 0.323 0.000 0.694 37 A CB 1.883 21.249 19.000 0.610 0.000 1.277 37 A HN 0.315 nan 8.150 nan 0.000 0.400 38 S N 0.238 115.503 115.700 -0.725 0.000 2.536 38 S HA 0.469 4.939 4.470 0.000 0.000 0.271 38 S C 0.322 174.355 174.600 -0.945 0.000 1.134 38 S CA -0.345 57.040 58.200 -1.359 0.000 0.897 38 S CB 0.907 62.932 63.200 -1.958 0.000 1.094 38 S HN 1.393 nan 8.310 nan 0.000 0.473 39 Y N 4.059 123.599 120.300 -1.267 0.000 2.081 39 Y HA -0.169 4.382 4.550 0.000 0.000 0.280 39 Y C 1.424 177.118 175.900 -0.344 0.000 1.163 39 Y CA 3.050 60.644 58.100 -0.845 0.000 1.135 39 Y CB 0.050 37.964 38.460 -0.910 0.000 0.970 39 Y HN 0.799 nan 8.280 nan 0.000 0.498 40 D N -5.017 115.071 120.400 -0.520 0.000 2.514 40 D HA -0.037 4.603 4.640 0.000 0.000 0.225 40 D C -0.236 176.034 176.300 -0.051 0.000 1.159 40 D CA -0.217 53.543 54.000 -0.401 0.000 0.823 40 D CB -1.212 39.379 40.800 -0.350 0.000 1.097 40 D HN 0.407 nan 8.370 nan 0.000 0.519 41 W N 1.945 123.117 121.300 -0.213 0.000 6.190 41 W HA -0.153 4.507 4.660 -0.000 0.000 0.423 41 W C -1.997 174.409 176.519 -0.189 0.000 1.680 41 W CA -0.174 57.056 57.345 -0.192 0.000 1.036 41 W CB -1.951 27.412 29.460 -0.161 0.000 2.908 41 W HN 0.157 nan 8.180 nan 0.000 1.429 42 P HA 0.377 nan 4.420 nan 0.000 0.314 42 P C 0.057 177.270 177.300 -0.145 0.000 1.306 42 P CA -0.602 62.463 63.100 -0.059 0.000 0.782 42 P CB 0.780 32.467 31.700 -0.023 0.000 1.337 43 R N -0.879 119.555 120.500 -0.111 0.000 2.637 43 R HA 0.178 4.518 4.340 0.000 0.000 0.269 43 R C -0.111 176.108 176.300 -0.134 0.000 1.089 43 R CA -0.371 55.647 56.100 -0.138 0.000 1.177 43 R CB 0.026 30.312 30.300 -0.024 0.000 1.091 43 R HN 0.444 nan 8.270 nan 0.000 0.540 44 W N 0.033 121.341 121.300 0.013 0.000 2.160 44 W HA 0.108 4.768 4.660 0.000 0.000 0.352 44 W C 1.539 178.054 176.519 -0.007 0.000 1.288 44 W CA 1.124 58.469 57.345 0.000 0.000 1.279 44 W CB 0.284 29.741 29.460 -0.006 0.000 1.181 44 W HN 0.905 nan 8.180 nan 0.000 0.593 45 G N 0.760 109.725 108.800 0.275 0.000 2.184 45 G HA2 -0.299 3.661 3.960 0.000 0.000 0.264 45 G HA3 -0.299 3.661 3.960 0.000 0.000 0.264 45 G C 0.167 175.107 174.900 0.066 0.000 0.975 45 G CA 0.138 45.314 45.100 0.128 0.000 0.642 45 G HN 0.449 nan 8.290 nan 0.000 0.536 46 S N 0.045 115.780 115.700 0.059 0.000 2.669 46 S HA 0.741 5.212 4.470 0.000 0.000 0.270 46 S C 0.844 175.420 174.600 -0.040 0.000 1.225 46 S CA 0.051 58.259 58.200 0.014 0.000 0.991 46 S CB 1.484 64.694 63.200 0.016 0.000 0.987 46 S HN 1.570 nan 8.310 nan 0.000 0.552 47 A N 1.786 124.561 122.820 -0.075 0.000 2.477 47 A HA 0.494 4.814 4.320 0.000 0.000 0.246 47 A C 0.663 178.029 177.584 -0.364 0.000 1.078 47 A CA -0.158 51.740 52.037 -0.231 0.000 0.770 47 A CB -0.398 18.459 19.000 -0.238 0.000 1.011 47 A HN 0.818 nan 8.150 nan 0.000 0.494 48 T N -0.432 113.751 114.554 -0.617 0.000 2.930 48 T HA 0.768 5.118 4.350 0.000 0.000 0.290 48 T C -0.651 173.374 174.700 -1.126 0.000 1.052 48 T CA -0.519 61.053 62.100 -0.880 0.000 1.017 48 T CB 0.948 69.301 68.868 -0.858 0.000 1.137 48 T HN 0.485 nan 8.240 nan 0.000 0.511 49 Y N -0.555 119.222 120.300 -0.871 0.000 2.662 49 Y HA 0.611 5.161 4.550 0.000 0.000 0.335 49 Y C 0.580 176.489 175.900 0.014 0.000 1.066 49 Y CA -1.207 56.724 58.100 -0.282 0.000 1.116 49 Y CB 1.839 40.268 38.460 -0.052 0.000 1.308 49 Y HN 0.690 nan 8.280 nan 0.000 0.502 50 S N 1.041 116.972 115.700 0.385 0.000 2.505 50 S HA 0.353 4.823 4.470 0.000 0.000 0.276 50 S C -0.608 174.204 174.600 0.353 0.000 1.274 50 S CA -0.656 57.689 58.200 0.242 0.000 1.053 50 S CB 0.286 63.533 63.200 0.079 0.000 0.919 50 S HN 0.315 nan 8.310 nan 0.000 0.490 51 V N 4.958 125.047 119.914 0.292 0.000 2.432 51 V HA 0.451 4.571 4.120 0.000 0.000 0.275 51 V C 0.327 176.427 176.094 0.010 0.000 1.043 51 V CA -0.556 61.874 62.300 0.217 0.000 0.925 51 V CB 1.050 33.060 31.823 0.313 0.000 0.985 51 V HN 0.728 nan 8.190 nan 0.000 0.466 52 V N 2.411 122.285 119.914 -0.068 0.000 2.919 52 V HA 0.964 5.085 4.120 0.000 0.000 0.316 52 V C 0.348 176.344 176.094 -0.163 0.000 1.077 52 V CA -1.048 61.178 62.300 -0.124 0.000 0.977 52 V CB 1.718 33.476 31.823 -0.109 0.000 1.039 52 V HN 1.050 nan 8.190 nan 0.000 0.441 53 A N 2.104 124.815 122.820 -0.181 0.000 2.546 53 A HA 0.585 4.905 4.320 0.000 0.000 0.243 53 A C 1.425 179.009 177.584 -0.001 0.000 1.063 53 A CA 0.361 52.313 52.037 -0.142 0.000 0.757 53 A CB 0.223 19.128 19.000 -0.159 0.000 0.991 53 A HN 2.104 nan 8.150 nan 0.000 0.503 54 A N 2.421 125.363 122.820 0.203 0.000 2.119 54 A HA 0.350 4.670 4.320 0.000 0.000 0.216 54 A C 0.747 178.504 177.584 0.289 0.000 1.152 54 A CA 1.671 53.872 52.037 0.273 0.000 0.708 54 A CB -0.554 18.795 19.000 0.583 0.000 0.805 54 A HN 1.381 nan 8.150 nan 0.000 0.460 55 H N -5.119 114.056 119.070 0.175 0.000 2.967 55 H HA 0.691 5.248 4.556 0.000 0.000 0.318 55 H C -0.412 175.003 175.328 0.145 0.000 1.375 55 H CA -0.639 55.480 56.048 0.118 0.000 1.132 55 H CB 0.577 30.391 29.762 0.086 0.000 1.848 55 H HN 0.154 nan 8.280 nan 0.000 0.524 56 A N 0.498 123.484 122.820 0.276 0.000 2.462 56 A HA 0.632 4.952 4.320 0.000 0.000 0.243 56 A C 0.904 178.754 177.584 0.442 0.000 1.076 56 A CA 0.886 53.088 52.037 0.274 0.000 0.773 56 A CB -0.729 18.445 19.000 0.290 0.000 1.010 56 A HN 1.630 nan 8.150 nan 0.000 0.493 57 G N -0.145 108.778 108.800 0.205 0.000 2.351 57 G HA2 0.447 4.407 3.960 0.000 0.000 0.279 57 G HA3 0.447 4.407 3.960 0.000 0.000 0.279 57 G C -0.741 174.204 174.900 0.076 0.000 1.297 57 G CA -0.080 45.126 45.100 0.178 0.000 0.886 57 G HN 0.990 nan 8.290 nan 0.000 0.493 58 T N 0.443 115.044 114.554 0.077 0.000 2.794 58 T HA 0.587 4.937 4.350 0.000 0.000 0.280 58 T C 0.178 174.907 174.700 0.048 0.000 0.987 58 T CA -0.350 61.776 62.100 0.043 0.000 0.993 58 T CB 1.796 70.682 68.868 0.031 0.000 0.939 58 T HN 0.635 nan 8.240 nan 0.000 0.449 59 V N 3.532 123.462 119.914 0.027 0.000 2.583 59 V HA 0.492 4.612 4.120 0.000 0.000 0.287 59 V C 0.356 176.471 176.094 0.035 0.000 1.051 59 V CA -0.513 61.803 62.300 0.027 0.000 1.010 59 V CB 1.044 32.868 31.823 0.002 0.000 0.988 59 V HN 0.677 nan 8.190 nan 0.000 0.478 60 R N 3.831 124.363 120.500 0.052 0.000 2.409 60 R HA 0.517 4.857 4.340 0.000 0.000 0.313 60 R C -1.415 174.921 176.300 0.060 0.000 0.953 60 R CA -0.410 55.719 56.100 0.049 0.000 0.849 60 R CB 1.569 31.899 30.300 0.049 0.000 1.171 60 R HN 0.471 nan 8.270 nan 0.000 0.458 61 V N 7.788 127.730 119.914 0.048 0.000 2.338 61 V HA 0.119 4.239 4.120 0.000 0.000 0.255 61 V C 1.226 177.356 176.094 0.060 0.000 1.082 61 V CA -0.131 62.202 62.300 0.056 0.000 0.951 61 V CB 0.614 32.461 31.823 0.040 0.000 1.102 61 V HN 0.829 nan 8.190 nan 0.000 0.489 62 L N 3.497 124.768 121.223 0.080 0.000 2.217 62 L HA 0.047 4.387 4.340 0.000 0.000 0.211 62 L C 1.107 178.024 176.870 0.078 0.000 1.107 62 L CA 1.207 56.093 54.840 0.076 0.000 0.783 62 L CB 0.061 42.172 42.059 0.088 0.000 0.919 62 L HN 0.884 nan 8.230 nan 0.000 0.442 63 S N -2.235 113.521 115.700 0.092 0.000 2.656 63 S HA 0.190 4.660 4.470 0.000 0.000 0.265 63 S C 0.469 175.119 174.600 0.084 0.000 1.132 63 S CA -0.663 57.589 58.200 0.087 0.000 0.819 63 S CB 0.833 64.099 63.200 0.110 0.000 1.119 63 S HN 0.195 nan 8.310 nan 0.000 0.476 64 R N -0.664 119.876 120.500 0.066 0.000 2.249 64 R HA -0.050 4.290 4.340 0.000 0.000 0.230 64 R C 1.544 177.880 176.300 0.060 0.000 1.121 64 R CA 1.718 57.849 56.100 0.051 0.000 0.997 64 R CB -1.218 29.102 30.300 0.033 0.000 0.867 64 R HN 0.992 nan 8.270 nan 0.000 0.465 65 c N -1.792 116.861 118.600 0.089 0.000 3.386 65 c HA 0.419 4.989 4.570 0.000 0.000 0.279 65 c C 0.002 174.188 174.090 0.160 0.000 1.508 65 c CA -0.785 55.589 56.329 0.076 0.000 1.801 65 c CB -0.264 42.250 42.510 0.007 0.000 2.798 65 c HN 0.508 nan 8.230 nan 0.000 0.605 66 Q N 0.829 120.760 119.800 0.218 0.000 2.309 66 Q HA 0.729 5.070 4.340 0.000 0.000 0.273 66 Q C -1.971 174.163 176.000 0.223 0.000 1.040 66 Q CA -0.231 55.755 55.803 0.304 0.000 0.834 66 Q CB 2.738 31.700 28.738 0.373 0.000 1.345 66 Q HN 0.320 nan 8.270 nan 0.000 0.414 67 V N 2.556 122.632 119.914 0.269 0.000 2.888 67 V HA 0.638 4.759 4.120 0.000 0.000 0.309 67 V C -1.089 175.210 176.094 0.342 0.000 1.114 67 V CA -0.790 61.644 62.300 0.224 0.000 0.940 67 V CB 2.288 34.184 31.823 0.121 0.000 1.021 67 V HN 0.764 nan 8.190 nan 0.000 0.426 68 R N 2.413 123.064 120.500 0.251 0.000 2.621 68 R HA 0.811 5.151 4.340 0.000 0.000 0.292 68 R C -1.899 174.543 176.300 0.237 0.000 0.969 68 R CA -0.350 55.918 56.100 0.279 0.000 0.887 68 R CB 2.111 32.504 30.300 0.155 0.000 1.180 68 R HN 0.489 nan 8.270 nan 0.000 0.450 69 V N 3.795 123.902 119.914 0.322 0.000 2.384 69 V HA 0.460 4.580 4.120 0.000 0.000 0.287 69 V C -0.641 175.647 176.094 0.323 0.000 1.020 69 V CA -0.585 61.834 62.300 0.198 0.000 0.850 69 V CB 1.829 33.659 31.823 0.011 0.000 0.987 69 V HN 0.882 nan 8.190 nan 0.000 0.436 70 T N 3.961 118.674 114.554 0.265 0.000 2.791 70 T HA 0.401 4.751 4.350 0.000 0.000 0.288 70 T C -0.472 174.414 174.700 0.309 0.000 0.999 70 T CA -0.344 61.926 62.100 0.282 0.000 0.952 70 T CB 0.651 69.595 68.868 0.127 0.000 0.938 70 T HN 0.745 nan 8.240 nan 0.000 0.444 71 H N 3.864 123.108 119.070 0.290 0.000 2.551 71 H HA 0.279 4.835 4.556 0.000 0.000 0.358 71 H C -1.597 173.801 175.328 0.117 0.000 1.151 71 H CA -1.572 54.609 56.048 0.221 0.000 1.374 71 H CB 1.117 31.002 29.762 0.206 0.000 1.473 71 H HN 0.263 nan 8.280 nan 0.000 0.574 72 P HA -0.111 nan 4.420 nan 0.000 0.221 72 P C 1.102 178.411 177.300 0.015 0.000 1.145 72 P CA 1.177 64.198 63.100 -0.132 0.000 0.795 72 P CB 0.295 31.868 31.700 -0.211 0.000 0.775 73 S N -1.873 113.967 115.700 0.232 0.000 2.474 73 S HA 0.049 4.520 4.470 0.000 0.000 0.235 73 S C 1.822 176.460 174.600 0.064 0.000 0.997 73 S CA 1.369 59.746 58.200 0.295 0.000 0.949 73 S CB -0.761 62.794 63.200 0.591 0.000 0.766 73 S HN 0.378 nan 8.310 nan 0.000 0.517 74 G N -0.037 108.746 108.800 -0.030 0.000 2.345 74 G HA2 -0.247 3.714 3.960 0.000 0.000 0.218 74 G HA3 -0.247 3.714 3.960 0.000 0.000 0.218 74 G C 0.011 174.780 174.900 -0.218 0.000 1.058 74 G CA -0.246 44.643 45.100 -0.352 0.000 0.632 74 G HN 0.471 nan 8.290 nan 0.000 0.508 75 W N 2.234 123.604 121.300 0.118 0.000 2.343 75 W HA 0.430 5.092 4.660 0.002 0.000 0.337 75 W C 0.630 177.157 176.519 0.014 0.000 1.320 75 W CA 0.786 58.216 57.345 0.142 0.000 1.290 75 W CB 0.469 29.943 29.460 0.023 0.000 1.206 75 W HN 0.790 nan 8.180 nan 0.000 0.565 76 A N 2.385 125.383 122.820 0.298 0.000 2.556 76 A HA 0.858 5.178 4.320 0.000 0.000 0.294 76 A C -0.582 177.166 177.584 0.274 0.000 1.091 76 A CA -0.808 51.394 52.037 0.275 0.000 0.704 76 A CB 1.416 20.507 19.000 0.151 0.000 1.300 76 A HN 0.429 nan 8.150 nan 0.000 0.406 77 T N -0.679 114.118 114.554 0.406 0.000 2.861 77 T HA 0.654 5.004 4.350 0.000 0.000 0.287 77 T C -0.627 174.061 174.700 -0.021 0.000 1.003 77 T CA -0.703 61.466 62.100 0.115 0.000 0.977 77 T CB 1.419 70.460 68.868 0.289 0.000 0.996 77 T HN 0.604 nan 8.240 nan 0.000 0.448 78 N N 0.589 119.119 118.700 -0.283 0.000 2.417 78 N HA 0.590 5.330 4.740 0.000 0.000 0.300 78 N C -1.922 173.411 175.510 -0.294 0.000 1.102 78 N CA -0.719 52.275 53.050 -0.094 0.000 0.886 78 N CB 0.969 39.512 38.487 0.094 0.000 1.203 78 N HN 0.674 nan 8.380 nan 0.000 0.496 79 Y N 1.904 122.357 120.300 0.256 0.000 2.327 79 Y HA 0.345 4.896 4.550 0.001 0.000 0.325 79 Y C -1.074 175.026 175.900 0.334 0.000 0.999 79 Y CA -0.777 57.507 58.100 0.307 0.000 1.195 79 Y CB 0.653 39.275 38.460 0.271 0.000 1.132 79 Y HN 0.464 nan 8.280 nan 0.000 0.455 80 Y N 2.087 122.550 120.300 0.272 0.000 2.621 80 Y HA 0.492 5.043 4.550 0.001 0.000 0.334 80 Y C 0.256 176.195 175.900 0.065 0.000 1.074 80 Y CA -1.429 56.729 58.100 0.097 0.000 1.149 80 Y CB 0.979 39.416 38.460 -0.039 0.000 1.302 80 Y HN 0.674 nan 8.280 nan 0.000 0.501 81 H N 1.634 120.346 119.070 -0.598 0.000 2.826 81 H HA -0.155 4.401 4.556 0.001 0.000 0.306 81 H C -0.565 174.716 175.328 -0.078 0.000 1.235 81 H CA 0.846 56.653 56.048 -0.402 0.000 1.150 81 H CB -1.485 28.077 29.762 -0.334 0.000 1.409 81 H HN 0.402 nan 8.280 nan 0.000 0.420 82 M N 0.395 120.027 119.600 0.054 0.000 2.368 82 M HA 0.469 4.950 4.480 0.000 0.000 0.311 82 M C 0.704 177.045 176.300 0.069 0.000 1.168 82 M CA -0.051 55.322 55.300 0.121 0.000 1.044 82 M CB 1.589 34.277 32.600 0.146 0.000 1.506 82 M HN 0.229 nan 8.290 nan 0.000 0.475 83 D N -0.619 119.816 120.400 0.059 0.000 2.599 83 D HA 0.276 4.916 4.640 0.000 0.000 0.252 83 D C -1.209 175.095 176.300 0.007 0.000 1.232 83 D CA 0.119 54.132 54.000 0.022 0.000 0.819 83 D CB 1.196 41.999 40.800 0.005 0.000 1.401 83 D HN 0.610 nan 8.370 nan 0.000 0.429 84 Q N 0.680 120.477 119.800 -0.006 0.000 2.451 84 Q HA -0.187 4.153 4.340 0.000 0.000 0.305 84 Q C -0.178 175.816 176.000 -0.009 0.000 1.345 84 Q CA 0.416 56.210 55.803 -0.016 0.000 0.854 84 Q CB -1.466 27.250 28.738 -0.036 0.000 1.162 84 Q HN 0.457 nan 8.270 nan 0.000 0.440 85 I N 1.535 122.107 120.570 0.003 0.000 2.662 85 I HA -0.155 4.015 4.170 0.000 0.000 0.285 85 I C 1.577 177.691 176.117 -0.006 0.000 1.161 85 I CA 1.062 62.365 61.300 0.004 0.000 1.415 85 I CB 0.347 38.358 38.000 0.018 0.000 1.385 85 I HN 0.370 nan 8.210 nan 0.000 0.552 86 Q N 6.071 125.862 119.800 -0.014 0.000 2.157 86 Q HA 0.321 4.661 4.340 0.000 0.000 0.229 86 Q C -0.538 175.451 176.000 -0.019 0.000 0.827 86 Q CA -0.375 55.417 55.803 -0.017 0.000 1.055 86 Q CB 0.456 29.181 28.738 -0.022 0.000 1.157 86 Q HN 0.555 nan 8.270 nan 0.000 0.482 87 V N -3.221 116.682 119.914 -0.018 0.000 3.074 87 V HA 0.821 4.941 4.120 0.000 0.000 0.314 87 V C -0.405 175.685 176.094 -0.007 0.000 1.117 87 V CA -0.820 61.469 62.300 -0.018 0.000 1.014 87 V CB 1.956 33.760 31.823 -0.032 0.000 1.057 87 V HN 0.180 nan 8.190 nan 0.000 0.438 88 S N 0.724 116.422 115.700 -0.004 0.000 2.638 88 S HA 0.515 4.985 4.470 0.000 0.000 0.302 88 S C -0.537 174.066 174.600 0.006 0.000 1.096 88 S CA -0.794 57.407 58.200 0.002 0.000 0.953 88 S CB 1.289 64.490 63.200 0.001 0.000 1.107 88 S HN 0.858 nan 8.310 nan 0.000 0.503 89 N N 1.349 120.055 118.700 0.010 0.000 2.411 89 N HA 0.242 4.982 4.740 0.000 0.000 0.261 89 N C 1.156 176.671 175.510 0.008 0.000 1.248 89 N CA 1.419 54.477 53.050 0.012 0.000 0.885 89 N CB 0.539 39.033 38.487 0.013 0.000 1.062 89 N HN 1.048 nan 8.380 nan 0.000 0.471 90 G N 1.562 110.367 108.800 0.009 0.000 2.176 90 G HA2 -0.313 3.648 3.960 0.000 0.000 0.253 90 G HA3 -0.313 3.648 3.960 0.000 0.000 0.253 90 G C 0.201 175.103 174.900 0.004 0.000 0.979 90 G CA 0.253 45.356 45.100 0.006 0.000 0.641 90 G HN 0.676 nan 8.290 nan 0.000 0.530 91 Q N 1.138 120.939 119.800 0.003 0.000 2.281 91 Q HA 0.365 4.705 4.340 0.000 0.000 0.267 91 Q C 0.168 176.168 176.000 -0.000 0.000 1.053 91 Q CA -0.196 55.606 55.803 -0.001 0.000 0.905 91 Q CB 0.337 29.072 28.738 -0.006 0.000 1.195 91 Q HN 0.397 nan 8.270 nan 0.000 0.398 92 Q N 2.614 122.415 119.800 0.001 0.000 2.314 92 Q HA 0.348 4.688 4.340 0.000 0.000 0.258 92 Q C -0.220 175.781 176.000 0.001 0.000 0.954 92 Q CA -0.188 55.617 55.803 0.004 0.000 0.890 92 Q CB 1.355 30.096 28.738 0.004 0.000 1.210 92 Q HN 0.562 nan 8.270 nan 0.000 0.410 93 V N -1.616 118.299 119.914 0.003 0.000 3.130 93 V HA 0.821 4.941 4.120 0.000 0.000 0.310 93 V C -0.375 175.724 176.094 0.008 0.000 1.158 93 V CA -0.904 61.391 62.300 -0.009 0.000 1.029 93 V CB 2.302 34.102 31.823 -0.038 0.000 1.057 93 V HN 0.680 nan 8.190 nan 0.000 0.436 94 S N 0.595 116.296 115.700 0.002 0.000 2.704 94 S HA 0.866 5.336 4.470 0.000 0.000 0.305 94 S C 0.302 174.903 174.600 0.000 0.000 1.107 94 S CA -0.156 58.057 58.200 0.022 0.000 0.993 94 S CB 1.592 64.804 63.200 0.021 0.000 1.110 94 S HN 1.722 nan 8.310 nan 0.000 0.534 95 A N 0.889 123.723 122.820 0.023 0.000 2.565 95 A HA 0.342 4.663 4.320 0.000 0.000 0.237 95 A C 0.635 178.205 177.584 -0.024 0.000 1.053 95 A CA 0.505 52.546 52.037 0.006 0.000 0.755 95 A CB -0.705 18.310 19.000 0.025 0.000 0.980 95 A HN 0.965 nan 8.150 nan 0.000 0.506 96 D N -0.356 120.013 120.400 -0.052 0.000 3.059 96 D HA -0.123 4.517 4.640 0.000 0.000 0.208 96 D C 0.010 176.280 176.300 -0.050 0.000 1.079 96 D CA 1.812 55.777 54.000 -0.060 0.000 0.986 96 D CB -1.700 39.073 40.800 -0.044 0.000 1.090 96 D HN 0.652 nan 8.370 nan 0.000 0.428 97 T N 1.279 115.799 114.554 -0.057 0.000 2.737 97 T HA 0.147 4.497 4.350 0.000 0.000 0.296 97 T C 0.352 175.008 174.700 -0.074 0.000 0.922 97 T CA -0.357 61.710 62.100 -0.055 0.000 1.079 97 T CB 1.293 70.129 68.868 -0.053 0.000 0.892 97 T HN 0.132 nan 8.240 nan 0.000 0.514 98 K N 4.073 124.439 120.400 -0.056 0.000 2.436 98 K HA 0.106 4.427 4.320 0.000 0.000 0.282 98 K C 0.731 177.291 176.600 -0.066 0.000 1.044 98 K CA -0.076 56.178 56.287 -0.055 0.000 1.028 98 K CB 0.142 32.620 32.500 -0.036 0.000 0.919 98 K HN 0.587 nan 8.250 nan 0.000 0.474 99 L N 3.200 124.369 121.223 -0.089 0.000 2.416 99 L HA 0.223 4.563 4.340 0.000 0.000 0.216 99 L C 1.263 178.105 176.870 -0.047 0.000 1.098 99 L CA 0.471 55.250 54.840 -0.101 0.000 0.840 99 L CB -0.002 41.932 42.059 -0.208 0.000 0.981 99 L HN 1.047 nan 8.230 nan 0.000 0.462 100 G N -0.140 108.648 108.800 -0.020 0.000 2.534 100 G HA2 0.223 4.183 3.960 0.000 0.000 0.142 100 G HA3 0.223 4.183 3.960 0.000 0.000 0.142 100 G C -1.356 173.554 174.900 0.016 0.000 1.178 100 G CA 0.009 45.107 45.100 -0.003 0.000 1.037 100 G HN -0.053 nan 8.290 nan 0.000 0.474 101 V N -1.738 118.185 119.914 0.015 0.000 3.130 101 V HA 0.842 4.963 4.120 0.000 0.000 0.310 101 V C -0.230 175.899 176.094 0.058 0.000 1.158 101 V CA -1.060 61.229 62.300 -0.018 0.000 1.029 101 V CB 1.196 32.923 31.823 -0.161 0.000 1.057 101 V HN 1.682 nan 8.190 nan 0.000 0.436 102 Y N 1.139 121.493 120.300 0.090 0.000 2.326 102 Y HA 0.837 5.388 4.550 0.000 0.000 0.333 102 Y C 0.451 176.352 175.900 0.001 0.000 1.240 102 Y CA -0.514 57.614 58.100 0.046 0.000 1.365 102 Y CB 0.271 38.736 38.460 0.008 0.000 1.289 102 Y HN 1.053 nan 8.280 nan 0.000 0.548 103 A N 1.668 124.616 122.820 0.214 0.000 2.440 103 A HA 0.468 4.788 4.320 0.000 0.000 0.251 103 A C 1.160 178.894 177.584 0.250 0.000 1.089 103 A CA -0.055 52.073 52.037 0.151 0.000 0.779 103 A CB -0.342 18.735 19.000 0.127 0.000 1.022 103 A HN 1.238 nan 8.150 nan 0.000 0.492 104 G N 1.108 110.005 108.800 0.161 0.000 3.233 104 G HA2 0.277 4.237 3.960 0.000 0.000 0.234 104 G HA3 0.277 4.237 3.960 0.000 0.000 0.234 104 G C 0.123 175.240 174.900 0.362 0.000 1.137 104 G CA 0.228 45.469 45.100 0.234 0.000 0.763 104 G HN 0.973 nan 8.290 nan 0.000 0.549 105 N N -1.262 117.561 118.700 0.206 0.000 2.249 105 N HA 0.346 5.086 4.740 0.000 0.000 0.296 105 N C 0.630 175.813 175.510 -0.545 0.000 1.051 105 N CA -0.913 52.076 53.050 -0.103 0.000 0.815 105 N CB 2.111 40.535 38.487 -0.104 0.000 1.487 105 N HN -0.140 nan 8.380 nan 0.000 0.475 106 I N 1.299 121.088 120.570 -1.302 0.000 2.423 106 I HA -0.296 3.874 4.170 0.000 0.000 0.254 106 I C 0.729 176.528 176.117 -0.530 0.000 1.151 106 I CA 1.316 61.811 61.300 -1.342 0.000 1.421 106 I CB -0.116 37.050 38.000 -1.390 0.000 1.079 106 I HN 0.613 nan 8.210 nan 0.000 0.431 107 N N -0.005 118.470 118.700 -0.375 0.000 2.080 107 N HA -0.161 4.579 4.740 0.000 0.000 0.189 107 N C 1.648 177.081 175.510 -0.127 0.000 1.036 107 N CA 2.142 55.073 53.050 -0.199 0.000 0.846 107 N CB -0.814 37.581 38.487 -0.153 0.000 1.015 107 N HN 0.231 nan 8.380 nan 0.000 0.423 108 T N 0.371 114.855 114.554 -0.117 0.000 2.812 108 T HA 0.015 4.365 4.350 0.000 0.000 0.264 108 T C 2.031 176.697 174.700 -0.057 0.000 1.042 108 T CA 1.150 63.214 62.100 -0.060 0.000 1.140 108 T CB -0.583 68.263 68.868 -0.038 0.000 0.870 108 T HN 0.348 nan 8.240 nan 0.000 0.445 109 A N 1.162 123.936 122.820 -0.077 0.000 1.997 109 A HA -0.022 4.299 4.320 0.000 0.000 0.221 109 A C 1.565 179.148 177.584 -0.002 0.000 1.172 109 A CA 1.243 53.269 52.037 -0.020 0.000 0.645 109 A CB -0.648 18.364 19.000 0.019 0.000 0.813 109 A HN 0.544 nan 8.150 nan 0.000 0.454 110 L N -0.105 121.109 121.223 -0.014 0.000 3.096 110 L HA 0.115 4.455 4.340 0.000 0.000 0.272 110 L C 1.550 178.478 176.870 0.098 0.000 1.311 110 L CA -0.221 54.673 54.840 0.089 0.000 0.943 110 L CB 0.551 42.664 42.059 0.090 0.000 1.348 110 L HN 0.601 nan 8.230 nan 0.000 0.562 111 c N -1.745 116.904 118.600 0.081 0.000 2.419 111 c HA -0.064 4.507 4.570 0.000 0.000 0.281 111 c C 1.394 175.573 174.090 0.149 0.000 1.336 111 c CA 0.519 56.904 56.329 0.093 0.000 1.770 111 c CB -0.448 42.108 42.510 0.077 0.000 1.929 111 c HN 0.649 nan 8.230 nan 0.000 0.509 112 E N 0.730 121.091 120.200 0.269 0.000 2.585 112 E HA 0.438 4.789 4.350 0.000 0.000 0.206 112 E C 1.007 177.716 176.600 0.181 0.000 1.007 112 E CA 0.344 56.871 56.400 0.211 0.000 1.028 112 E CB 0.363 30.178 29.700 0.192 0.000 1.087 112 E HN 0.863 nan 8.360 nan 0.000 0.455 113 G N 0.127 109.043 108.800 0.194 0.000 2.698 113 G HA2 0.079 4.039 3.960 0.000 0.000 0.225 113 G HA3 0.079 4.039 3.960 0.000 0.000 0.225 113 G C 0.331 175.364 174.900 0.222 0.000 1.345 113 G CA -0.596 44.595 45.100 0.152 0.000 0.871 113 G HN 0.768 nan 8.290 nan 0.000 0.540 114 G N -2.093 106.804 108.800 0.162 0.000 2.500 114 G HA2 0.493 4.454 3.960 0.000 0.000 0.209 114 G HA3 0.493 4.454 3.960 0.000 0.000 0.209 114 G C 0.195 175.205 174.900 0.184 0.000 1.283 114 G CA 0.955 46.170 45.100 0.191 0.000 0.960 114 G HN 2.999 nan 8.290 nan 0.000 0.528 115 S N -1.858 113.973 115.700 0.217 0.000 2.627 115 S HA 0.919 5.390 4.470 0.000 0.000 0.283 115 S C -0.486 174.260 174.600 0.244 0.000 1.127 115 S CA 0.488 58.799 58.200 0.186 0.000 0.863 115 S CB 2.030 65.308 63.200 0.130 0.000 1.121 115 S HN 2.465 nan 8.310 nan 0.000 0.479 116 S N -0.118 115.723 115.700 0.235 0.000 2.548 116 S HA 0.460 4.930 4.470 0.000 0.000 0.278 116 S C 0.566 175.351 174.600 0.308 0.000 1.150 116 S CA 0.017 58.396 58.200 0.297 0.000 0.907 116 S CB 1.142 64.510 63.200 0.280 0.000 1.108 116 S HN 1.300 nan 8.310 nan 0.000 0.459 117 T N 1.296 115.956 114.554 0.176 0.000 2.985 117 T HA 0.508 4.858 4.350 0.000 0.000 0.266 117 T C 1.097 175.749 174.700 -0.079 0.000 1.076 117 T CA 0.882 63.020 62.100 0.064 0.000 1.135 117 T CB -0.299 68.552 68.868 -0.029 0.000 0.890 117 T HN 1.493 nan 8.240 nan 0.000 0.480 118 G N 0.747 109.375 108.800 -0.287 0.000 2.315 118 G HA2 0.459 4.419 3.960 0.000 0.000 0.294 118 G HA3 0.459 4.419 3.960 0.000 0.000 0.294 118 G C -3.429 170.834 174.900 -1.061 0.000 1.300 118 G CA -1.221 43.170 45.100 -1.182 0.000 0.843 118 G HN -0.039 nan 8.290 nan 0.000 0.527 119 P HA 0.250 nan 4.420 nan 0.000 0.263 119 P C -0.531 176.429 177.300 -0.568 0.000 1.195 119 P CA 0.626 63.413 63.100 -0.521 0.000 0.762 119 P CB 0.215 31.816 31.700 -0.163 0.000 0.799 120 H N 1.550 120.200 119.070 -0.699 0.000 2.950 120 H HA 0.384 4.940 4.556 0.000 0.000 0.307 120 H C -1.982 173.074 175.328 -0.453 0.000 1.403 120 H CA -1.113 54.312 56.048 -1.038 0.000 1.145 120 H CB 0.408 29.531 29.762 -1.064 0.000 1.844 120 H HN 0.219 nan 8.280 nan 0.000 0.515 121 L N 1.964 123.024 121.223 -0.272 0.000 2.282 121 L HA 0.340 4.681 4.340 0.000 0.000 0.288 121 L C -0.481 176.644 176.870 0.424 0.000 1.033 121 L CA -0.286 54.659 54.840 0.175 0.000 0.807 121 L CB 0.616 42.888 42.059 0.354 0.000 1.209 121 L HN 0.765 nan 8.230 nan 0.000 0.423 122 H N 4.975 124.290 119.070 0.408 0.000 2.652 122 H HA 0.435 4.991 4.556 0.000 0.000 0.298 122 H C -1.726 173.760 175.328 0.262 0.000 1.076 122 H CA -0.284 56.019 56.048 0.425 0.000 1.360 122 H CB 0.712 30.753 29.762 0.466 0.000 1.421 122 H HN 0.589 nan 8.280 nan 0.000 0.464 123 F N 4.599 124.274 119.950 -0.459 0.000 2.499 123 F HA 0.522 5.050 4.527 0.001 0.000 0.333 123 F C -1.354 174.100 175.800 -0.577 0.000 1.138 123 F CA -0.436 57.247 58.000 -0.528 0.000 0.945 123 F CB 1.450 40.094 39.000 -0.593 0.000 1.181 123 F HN 0.488 nan 8.300 nan 0.000 0.435 124 S N 6.103 121.248 115.700 -0.925 0.000 2.536 124 S HA 0.642 5.112 4.470 0.000 0.000 0.298 124 S C -1.427 172.881 174.600 -0.488 0.000 1.083 124 S CA -0.657 57.209 58.200 -0.556 0.000 0.995 124 S CB 1.922 65.110 63.200 -0.021 0.000 1.058 124 S HN 0.713 nan 8.310 nan 0.000 0.488 125 L N 3.278 124.389 121.223 -0.187 0.000 2.275 125 L HA 0.660 5.001 4.340 0.000 0.000 0.288 125 L C -1.450 175.502 176.870 0.137 0.000 1.046 125 L CA -0.116 54.727 54.840 0.005 0.000 0.805 125 L CB 0.336 42.473 42.059 0.130 0.000 1.193 125 L HN 0.561 nan 8.230 nan 0.000 0.426 126 L N 5.322 126.620 121.223 0.124 0.000 2.279 126 L HA 0.608 4.949 4.340 0.000 0.000 0.262 126 L C -1.473 175.475 176.870 0.130 0.000 1.019 126 L CA -0.598 54.261 54.840 0.031 0.000 0.823 126 L CB 1.834 43.786 42.059 -0.179 0.000 1.358 126 L HN 0.525 nan 8.230 nan 0.000 0.432 127 Y N 1.195 121.355 120.300 -0.232 0.000 2.348 127 Y HA 0.295 4.845 4.550 -0.000 0.000 0.321 127 Y C -0.069 175.636 175.900 -0.326 0.000 1.163 127 Y CA -1.089 56.739 58.100 -0.453 0.000 1.070 127 Y CB 1.120 39.048 38.460 -0.887 0.000 1.250 127 Y HN 0.642 nan 8.280 nan 0.000 0.425 128 N N 3.852 122.133 118.700 -0.699 0.000 2.693 128 N HA -0.207 4.533 4.740 0.000 0.000 0.249 128 N C 0.887 176.231 175.510 -0.277 0.000 1.119 128 N CA 2.066 54.816 53.050 -0.499 0.000 0.717 128 N CB -1.201 36.954 38.487 -0.552 0.000 1.071 128 N HN 1.608 nan 8.380 nan 0.000 0.555 129 G N -2.791 105.865 108.800 -0.240 0.000 2.175 129 G HA2 0.009 3.969 3.960 0.000 0.000 0.244 129 G HA3 0.009 3.969 3.960 0.000 0.000 0.244 129 G C 0.060 174.809 174.900 -0.251 0.000 0.982 129 G CA 0.616 45.589 45.100 -0.212 0.000 0.641 129 G HN 1.167 nan 8.290 nan 0.000 0.527 130 A N -0.386 122.297 122.820 -0.230 0.000 2.374 130 A HA 0.854 5.174 4.320 0.000 0.000 0.317 130 A C -0.196 177.267 177.584 -0.200 0.000 1.094 130 A CA -0.805 51.112 52.037 -0.201 0.000 0.765 130 A CB 0.929 19.890 19.000 -0.066 0.000 1.268 130 A HN 0.612 nan 8.150 nan 0.000 0.438 131 F N 0.977 120.924 119.950 -0.006 0.000 2.518 131 F HA 0.397 4.924 4.527 -0.000 0.000 0.359 131 F C 0.910 176.708 175.800 -0.003 0.000 1.118 131 F CA 0.496 58.492 58.000 -0.008 0.000 1.287 131 F CB 1.048 40.037 39.000 -0.019 0.000 1.132 131 F HN 0.492 nan 8.300 nan 0.000 0.587 132 V N -0.652 119.380 119.914 0.198 0.000 3.102 132 V HA 0.599 4.719 4.120 0.000 0.000 0.312 132 V C -0.209 175.937 176.094 0.086 0.000 1.135 132 V CA -1.167 61.203 62.300 0.117 0.000 1.022 132 V CB 1.443 33.342 31.823 0.126 0.000 1.056 132 V HN 0.692 nan 8.190 nan 0.000 0.436 133 S N 0.624 116.333 115.700 0.015 0.000 2.549 133 S HA 0.312 4.783 4.470 0.000 0.000 0.283 133 S C 0.783 175.406 174.600 0.039 0.000 1.320 133 S CA -0.379 57.800 58.200 -0.034 0.000 1.058 133 S CB 0.014 63.146 63.200 -0.113 0.000 0.882 133 S HN 0.734 nan 8.310 nan 0.000 0.498 134 L N 2.854 124.112 121.223 0.057 0.000 2.551 134 L HA 0.062 4.403 4.340 0.000 0.000 0.228 134 L C 1.348 178.239 176.870 0.035 0.000 1.153 134 L CA 0.177 55.081 54.840 0.108 0.000 0.851 134 L CB -0.324 41.846 42.059 0.185 0.000 0.959 134 L HN 0.678 nan 8.230 nan 0.000 0.451 135 Q N 0.801 120.594 119.800 -0.012 0.000 2.262 135 Q HA 0.110 4.450 4.340 0.000 0.000 0.298 135 Q C 1.188 177.156 176.000 -0.054 0.000 1.083 135 Q CA 1.144 56.918 55.803 -0.049 0.000 0.962 135 Q CB 0.296 29.002 28.738 -0.053 0.000 1.104 135 Q HN 0.352 nan 8.270 nan 0.000 0.376 136 G N 2.407 111.163 108.800 -0.073 0.000 2.184 136 G HA2 -0.301 3.660 3.960 0.000 0.000 0.264 136 G HA3 -0.301 3.660 3.960 0.000 0.000 0.264 136 G C 0.265 175.106 174.900 -0.098 0.000 0.975 136 G CA 0.205 45.264 45.100 -0.069 0.000 0.642 136 G HN 1.169 nan 8.290 nan 0.000 0.536 137 A N 0.113 122.864 122.820 -0.115 0.000 2.425 137 A HA 0.669 4.989 4.320 0.000 0.000 0.249 137 A C 0.721 178.150 177.584 -0.259 0.000 1.084 137 A CA 0.991 52.880 52.037 -0.247 0.000 0.781 137 A CB 0.503 19.352 19.000 -0.252 0.000 1.019 137 A HN 0.963 nan 8.150 nan 0.000 0.490 138 S N 0.630 116.088 115.700 -0.404 0.000 2.508 138 S HA 0.647 5.117 4.470 0.000 0.000 0.284 138 S C -1.020 173.256 174.600 -0.540 0.000 1.192 138 S CA -0.015 58.013 58.200 -0.287 0.000 1.070 138 S CB 0.209 63.291 63.200 -0.197 0.000 1.004 138 S HN 0.447 nan 8.310 nan 0.000 0.493 139 F N 2.120 122.126 119.950 0.093 0.000 2.513 139 F HA 0.541 5.068 4.527 0.000 0.000 0.358 139 F C 1.027 176.866 175.800 0.065 0.000 1.118 139 F CA -0.150 57.908 58.000 0.098 0.000 1.037 139 F CB 1.038 40.155 39.000 0.195 0.000 1.276 139 F HN 0.898 nan 8.300 nan 0.000 0.446 140 G N 4.394 113.236 108.800 0.071 0.000 2.574 140 G HA2 -0.288 3.672 3.960 0.000 0.000 0.286 140 G HA3 -0.288 3.672 3.960 0.000 0.000 0.286 140 G C -1.679 173.147 174.900 -0.123 0.000 1.212 140 G CA -0.003 45.064 45.100 -0.055 0.000 0.979 140 G HN 0.444 nan 8.290 nan 0.000 0.557 141 P HA 0.089 nan 4.420 nan 0.000 0.229 141 P C 0.158 177.313 177.300 -0.242 0.000 1.160 141 P CA 0.921 63.836 63.100 -0.308 0.000 0.777 141 P CB -0.002 31.436 31.700 -0.437 0.000 0.814 142 Y N 1.156 121.479 120.300 0.037 0.000 2.402 142 Y HA 0.240 4.790 4.550 0.000 0.000 0.333 142 Y C 1.453 177.438 175.900 0.141 0.000 1.076 142 Y CA -0.438 57.735 58.100 0.121 0.000 1.299 142 Y CB 0.253 38.855 38.460 0.236 0.000 1.197 142 Y HN -0.176 nan 8.280 nan 0.000 0.517 143 R N 4.718 125.397 120.500 0.299 0.000 2.294 143 R HA 0.502 4.842 4.340 0.000 0.000 0.319 143 R C -1.002 175.353 176.300 0.092 0.000 0.984 143 R CA -0.714 55.492 56.100 0.176 0.000 0.861 143 R CB 0.684 31.089 30.300 0.175 0.000 1.104 143 R HN 0.909 nan 8.270 nan 0.000 0.451 144 I N 3.562 124.090 120.570 -0.069 0.000 2.365 144 I HA 0.210 4.380 4.170 0.000 0.000 0.291 144 I C -0.899 174.985 176.117 -0.389 0.000 1.004 144 I CA -0.499 60.562 61.300 -0.399 0.000 1.311 144 I CB 1.010 38.727 38.000 -0.472 0.000 1.401 144 I HN 0.662 nan 8.210 nan 0.000 0.491 145 N N 5.393 123.676 118.700 -0.695 0.000 2.408 145 N HA 0.356 5.097 4.740 0.000 0.000 0.280 145 N C -1.254 173.996 175.510 -0.432 0.000 1.002 145 N CA -0.453 52.212 53.050 -0.642 0.000 0.907 145 N CB 1.767 39.553 38.487 -1.168 0.000 1.161 145 N HN 0.372 nan 8.380 nan 0.000 0.488 146 V N 2.568 122.399 119.914 -0.139 0.000 2.530 146 V HA 0.451 4.571 4.120 0.000 0.000 0.282 146 V C 1.351 177.539 176.094 0.158 0.000 1.048 146 V CA -0.132 62.230 62.300 0.103 0.000 0.997 146 V CB 0.880 32.758 31.823 0.092 0.000 0.987 146 V HN 0.818 nan 8.190 nan 0.000 0.477 147 G N 3.213 112.187 108.800 0.289 0.000 2.583 147 G HA2 0.246 4.206 3.960 0.000 0.000 0.275 147 G HA3 0.246 4.206 3.960 0.000 0.000 0.275 147 G C 1.062 176.146 174.900 0.307 0.000 1.342 147 G CA 0.443 45.691 45.100 0.246 0.000 1.030 147 G HN 0.829 nan 8.290 nan 0.000 0.520 148 T N -3.217 111.486 114.554 0.249 0.000 3.037 148 T HA 0.267 4.618 4.350 0.000 0.000 0.251 148 T C 1.026 175.920 174.700 0.323 0.000 1.079 148 T CA 0.735 62.979 62.100 0.240 0.000 1.067 148 T CB -0.104 68.849 68.868 0.142 0.000 0.948 148 T HN 0.799 nan 8.240 nan 0.000 0.496 149 S N 0.613 116.483 115.700 0.283 0.000 2.632 149 S HA 0.478 4.949 4.470 0.000 0.000 0.289 149 S C -0.777 173.768 174.600 -0.092 0.000 1.115 149 S CA -1.114 57.208 58.200 0.203 0.000 0.889 149 S CB 0.948 64.218 63.200 0.116 0.000 1.116 149 S HN 0.216 nan 8.310 nan 0.000 0.486 150 N N 0.946 119.498 118.700 -0.247 0.000 2.411 150 N HA 0.034 4.774 4.740 0.000 0.000 0.261 150 N C -0.493 174.920 175.510 -0.162 0.000 1.248 150 N CA 0.847 53.612 53.050 -0.474 0.000 0.885 150 N CB -0.342 37.997 38.487 -0.247 0.000 1.062 150 N HN 0.809 nan 8.380 nan 0.000 0.471 151 Y N -1.960 118.187 120.300 -0.255 0.000 4.907 151 Y HA -0.282 4.268 4.550 0.001 0.000 0.246 151 Y C 0.399 176.180 175.900 -0.198 0.000 0.968 151 Y CA 0.337 58.309 58.100 -0.213 0.000 1.961 151 Y CB -1.624 36.716 38.460 -0.200 0.000 1.487 151 Y HN 0.542 nan 8.280 nan 0.000 0.575 152 D N 2.032 122.386 120.400 -0.076 0.000 2.487 152 D HA 0.101 4.741 4.640 0.000 0.000 0.243 152 D C 0.722 176.967 176.300 -0.092 0.000 1.154 152 D CA 1.038 55.025 54.000 -0.022 0.000 0.876 152 D CB 0.399 41.228 40.800 0.048 0.000 1.161 152 D HN 0.466 nan 8.370 nan 0.000 0.478 153 N N 1.531 120.244 118.700 0.022 0.000 2.143 153 N HA 0.038 4.778 4.740 0.000 0.000 0.229 153 N C -0.546 175.080 175.510 0.194 0.000 1.294 153 N CA -0.528 52.572 53.050 0.083 0.000 0.883 153 N CB 0.146 38.660 38.487 0.046 0.000 1.148 153 N HN 0.200 nan 8.380 nan 0.000 0.511 154 D N 0.634 121.134 120.400 0.167 0.000 2.451 154 D HA -0.068 4.572 4.640 0.000 0.000 0.254 154 D C 0.651 177.078 176.300 0.212 0.000 1.204 154 D CA -0.009 54.087 54.000 0.161 0.000 0.896 154 D CB 1.026 41.903 40.800 0.129 0.000 1.136 154 D HN 0.261 nan 8.370 nan 0.000 0.499 155 c N 4.911 123.624 118.600 0.189 0.000 2.430 155 c HA -0.004 4.567 4.570 0.000 0.000 0.288 155 c C 2.312 176.521 174.090 0.199 0.000 1.448 155 c CA 0.241 56.693 56.329 0.204 0.000 1.784 155 c CB -0.978 41.619 42.510 0.144 0.000 1.776 155 c HN 0.620 nan 8.230 nan 0.000 0.547 156 R N -0.344 120.253 120.500 0.162 0.000 2.153 156 R HA 0.049 4.389 4.340 0.000 0.000 0.218 156 R C 2.365 178.812 176.300 0.245 0.000 1.072 156 R CA 1.091 57.272 56.100 0.134 0.000 0.990 156 R CB -0.010 30.342 30.300 0.087 0.000 0.889 156 R HN 0.564 nan 8.270 nan 0.000 0.452 157 R N -2.060 118.604 120.500 0.273 0.000 2.164 157 R HA 0.097 4.438 4.340 0.000 0.000 0.198 157 R C -0.165 176.266 176.300 0.219 0.000 1.028 157 R CA 0.149 56.402 56.100 0.254 0.000 1.083 157 R CB 0.271 30.680 30.300 0.182 0.000 1.026 157 R HN 0.024 nan 8.270 nan 0.000 0.514 158 Y N 1.977 122.338 120.300 0.101 0.000 2.331 158 Y HA 0.322 4.872 4.550 0.000 0.000 0.338 158 Y C -1.272 174.670 175.900 0.069 0.000 0.976 158 Y CA -1.463 56.605 58.100 -0.053 0.000 1.137 158 Y CB 0.767 39.213 38.460 -0.023 0.000 1.172 158 Y HN 0.028 nan 8.280 nan 0.000 0.478 159 Y N 2.898 122.821 120.300 -0.629 0.000 2.641 159 Y HA 0.591 5.141 4.550 0.001 0.000 0.333 159 Y C -2.367 173.217 175.900 -0.527 0.000 1.174 159 Y CA -2.549 55.307 58.100 -0.408 0.000 1.057 159 Y CB 0.639 39.055 38.460 -0.073 0.000 1.322 159 Y HN 0.389 nan 8.280 nan 0.000 0.457 160 F N 2.656 122.587 119.950 -0.032 0.000 2.361 160 F HA 0.360 4.887 4.527 0.001 0.000 0.364 160 F C -0.695 175.351 175.800 0.409 0.000 1.120 160 F CA -0.707 57.311 58.000 0.031 0.000 1.102 160 F CB 0.880 39.703 39.000 -0.295 0.000 1.183 160 F HN 0.571 nan 8.300 nan 0.000 0.476 161 Y N 4.839 125.423 120.300 0.472 0.000 2.404 161 Y HA 0.270 4.820 4.550 0.000 0.000 0.344 161 Y C 0.112 176.261 175.900 0.414 0.000 0.970 161 Y CA -1.037 57.326 58.100 0.437 0.000 1.180 161 Y CB 0.314 38.970 38.460 0.328 0.000 1.138 161 Y HN 0.483 nan 8.280 nan 0.000 0.510 162 N N 5.373 124.044 118.700 -0.049 0.000 2.416 162 N HA -0.018 4.722 4.740 0.000 0.000 0.265 162 N C 0.135 175.286 175.510 -0.598 0.000 1.195 162 N CA 0.489 53.397 53.050 -0.236 0.000 0.943 162 N CB 0.848 39.321 38.487 -0.024 0.000 1.115 162 N HN 0.875 nan 8.380 nan 0.000 0.481 163 Q N 1.297 120.899 119.800 -0.330 0.000 2.444 163 Q HA 0.003 4.343 4.340 0.000 0.000 0.206 163 Q C 1.089 177.017 176.000 -0.120 0.000 0.948 163 Q CA 0.384 56.088 55.803 -0.164 0.000 0.946 163 Q CB 0.314 29.060 28.738 0.014 0.000 1.027 163 Q HN 0.555 nan 8.270 nan 0.000 0.513 164 S N -1.018 114.585 115.700 -0.162 0.000 2.505 164 S HA 0.273 4.743 4.470 0.000 0.000 0.216 164 S C 1.302 175.849 174.600 -0.089 0.000 1.018 164 S CA 0.373 58.509 58.200 -0.107 0.000 0.911 164 S CB 0.447 63.578 63.200 -0.115 0.000 0.818 164 S HN 0.339 nan 8.310 nan 0.000 0.497 165 A N -0.449 122.302 122.820 -0.116 0.000 2.312 165 A HA 0.624 4.944 4.320 0.000 0.000 0.215 165 A C 1.507 179.050 177.584 -0.068 0.000 1.256 165 A CA 0.682 52.678 52.037 -0.068 0.000 0.966 165 A CB -0.304 18.678 19.000 -0.031 0.000 1.053 165 A HN 1.276 nan 8.150 nan 0.000 0.510 166 G N 0.347 109.050 108.800 -0.161 0.000 2.162 166 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 166 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 166 G C 0.451 175.325 174.900 -0.044 0.000 0.976 166 G CA 0.888 45.940 45.100 -0.080 0.000 0.655 166 G HN 1.441 nan 8.290 nan 0.000 0.533 167 T N -0.792 113.692 114.554 -0.118 0.000 2.909 167 T HA 0.615 4.966 4.350 0.000 0.000 0.289 167 T C 0.127 174.816 174.700 -0.019 0.000 1.005 167 T CA 0.211 62.275 62.100 -0.059 0.000 1.084 167 T CB 2.161 70.992 68.868 -0.062 0.000 0.975 167 T HN 0.257 nan 8.240 nan 0.000 0.509 168 T N 2.920 117.436 114.554 -0.063 0.000 2.829 168 T HA 0.375 4.725 4.350 0.000 0.000 0.282 168 T C -0.531 174.065 174.700 -0.172 0.000 0.990 168 T CA -0.637 61.495 62.100 0.053 0.000 1.028 168 T CB 0.370 69.242 68.868 0.007 0.000 0.951 168 T HN 0.649 nan 8.240 nan 0.000 0.460 169 H N 1.100 120.285 119.070 0.191 0.000 2.589 169 H HA 0.354 4.910 4.556 0.000 0.000 0.335 169 H C -0.503 174.920 175.328 0.158 0.000 1.019 169 H CA -0.633 55.494 56.048 0.131 0.000 1.213 169 H CB 1.073 30.857 29.762 0.036 0.000 1.472 169 H HN 0.588 nan 8.280 nan 0.000 0.508 170 c N 1.826 120.545 118.600 0.197 0.000 2.382 170 c HA 0.568 5.138 4.570 0.000 0.000 0.363 170 c C 1.217 175.413 174.090 0.176 0.000 1.213 170 c CA -0.731 55.711 56.329 0.188 0.000 2.363 170 c CB 0.682 43.279 42.510 0.145 0.000 2.397 170 c HN 0.904 nan 8.230 nan 0.000 0.573 171 A N 0.774 123.711 122.820 0.194 0.000 2.498 171 A HA 0.475 4.795 4.320 0.000 0.000 0.239 171 A C 0.205 177.761 177.584 -0.047 0.000 1.068 171 A CA 0.123 52.157 52.037 -0.004 0.000 0.766 171 A CB -0.684 18.241 19.000 -0.125 0.000 1.003 171 A HN 1.176 nan 8.150 nan 0.000 0.497 172 F N -1.188 118.810 119.950 0.080 0.000 3.018 172 F HA -0.196 4.331 4.527 0.000 0.000 0.287 172 F C 0.703 176.512 175.800 0.015 0.000 0.813 172 F CA 1.023 59.017 58.000 -0.010 0.000 1.209 172 F CB -1.324 37.608 39.000 -0.113 0.000 1.321 172 F HN 0.612 nan 8.300 nan 0.000 0.477 173 R N -0.232 120.359 120.500 0.150 0.000 2.778 173 R HA 0.585 4.925 4.340 0.000 0.000 0.277 173 R C -2.633 173.723 176.300 0.092 0.000 0.977 173 R CA -2.105 54.064 56.100 0.114 0.000 0.950 173 R CB 0.739 31.105 30.300 0.110 0.000 1.165 173 R HN -0.348 nan 8.270 nan 0.000 0.474 174 P HA 0.003 nan 4.420 nan 0.000 0.267 174 P C -1.109 176.269 177.300 0.130 0.000 1.209 174 P CA -0.125 63.036 63.100 0.103 0.000 0.763 174 P CB 0.470 32.243 31.700 0.121 0.000 0.816 175 L N 6.230 127.522 121.223 0.114 0.000 2.301 175 L HA 0.363 4.704 4.340 0.000 0.000 0.278 175 L C -0.853 176.203 176.870 0.310 0.000 1.022 175 L CA -1.038 53.850 54.840 0.080 0.000 0.854 175 L CB -0.098 41.865 42.059 -0.159 0.000 1.226 175 L HN 0.251 nan 8.230 nan 0.000 0.429 176 Y N 4.454 124.878 120.300 0.207 0.000 2.620 176 Y HA 0.143 4.694 4.550 0.001 0.000 0.330 176 Y C 0.361 176.427 175.900 0.277 0.000 1.186 176 Y CA 0.267 58.516 58.100 0.250 0.000 1.467 176 Y CB 0.465 39.024 38.460 0.166 0.000 1.262 176 Y HN 0.737 nan 8.280 nan 0.000 0.550 177 N N 8.248 126.684 118.700 -0.440 0.000 2.527 177 N HA 0.289 5.029 4.740 0.000 0.000 0.236 177 N C -2.298 172.838 175.510 -0.624 0.000 0.999 177 N CA -2.575 50.221 53.050 -0.423 0.000 0.935 177 N CB 1.257 39.435 38.487 -0.514 0.000 1.132 177 N HN 0.367 nan 8.380 nan 0.000 0.511 178 P HA 0.217 nan 4.420 nan 0.000 0.235 178 P C 0.416 177.665 177.300 -0.086 0.000 1.177 178 P CA 0.587 63.653 63.100 -0.057 0.000 0.785 178 P CB 0.394 32.152 31.700 0.096 0.000 0.885 179 G N -0.267 108.454 108.800 -0.131 0.000 2.342 179 G HA2 -0.104 3.856 3.960 0.000 0.000 0.220 179 G HA3 -0.104 3.856 3.960 0.000 0.000 0.220 179 G C -1.395 173.457 174.900 -0.080 0.000 1.243 179 G CA -0.850 44.190 45.100 -0.101 0.000 1.083 179 G HN 0.143 nan 8.290 nan 0.000 0.500 180 L N 1.190 122.380 121.223 -0.056 0.000 2.416 180 L HA 0.538 4.878 4.340 0.000 0.000 0.272 180 L C 1.387 178.222 176.870 -0.058 0.000 1.161 180 L CA -0.014 54.796 54.840 -0.050 0.000 0.845 180 L CB 0.911 42.950 42.059 -0.033 0.000 1.119 180 L HN 1.071 nan 8.230 nan 0.000 0.464 181 A N 4.532 127.310 122.820 -0.071 0.000 2.332 181 A HA 0.642 4.962 4.320 0.000 0.000 0.258 181 A C -0.116 177.432 177.584 -0.061 0.000 1.087 181 A CA -0.438 51.553 52.037 -0.076 0.000 0.802 181 A CB 0.448 19.392 19.000 -0.093 0.000 1.042 181 A HN 0.647 nan 8.150 nan 0.000 0.489 182 L N 0.000 121.191 121.223 -0.054 0.000 2.949 182 L HA 0.000 4.340 4.340 0.000 0.000 0.249 182 L CA 0.000 54.815 54.840 -0.043 0.000 0.813 182 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502