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 2f9p_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcVDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScKGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.022 0.000 1.063 16 I CA 0.000 61.306 61.300 0.011 0.000 1.566 16 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 17 V N 4.038 123.963 119.914 0.018 0.000 2.394 17 V HA 0.673 4.794 4.120 0.001 0.000 0.282 17 V C 1.121 177.222 176.094 0.011 0.000 1.031 17 V CA 0.433 62.744 62.300 0.019 0.000 0.881 17 V CB 1.138 32.971 31.823 0.017 0.000 0.982 17 V HN 1.154 nan 8.190 nan 0.000 0.451 18 G N 3.460 112.269 108.800 0.016 0.000 2.153 18 G HA2 -0.141 3.819 3.960 0.001 0.000 0.252 18 G HA3 -0.141 3.819 3.960 0.001 0.000 0.252 18 G C 0.447 175.359 174.900 0.021 0.000 0.994 18 G CA 0.268 45.377 45.100 0.014 0.000 0.698 18 G HN 1.310 nan 8.290 nan 0.000 0.521 19 G N -1.190 107.628 108.800 0.031 0.000 2.857 19 G HA2 0.801 4.761 3.960 0.001 0.000 0.217 19 G HA3 0.801 4.761 3.960 0.001 0.000 0.217 19 G C -0.138 174.800 174.900 0.063 0.000 1.357 19 G CA 0.430 45.564 45.100 0.056 0.000 1.033 19 G HN 0.901 nan 8.290 nan 0.000 0.571 20 Q N -0.619 119.231 119.800 0.084 0.000 2.605 20 Q HA 0.430 4.771 4.340 0.001 0.000 0.296 20 Q C -1.012 175.016 176.000 0.048 0.000 1.056 20 Q CA -0.916 54.927 55.803 0.066 0.000 0.778 20 Q CB 1.349 30.136 28.738 0.081 0.000 1.497 20 Q HN 0.616 nan 8.270 nan 0.000 0.443 21 E N 0.292 120.508 120.200 0.027 0.000 2.384 21 E HA 0.408 4.758 4.350 0.001 0.000 0.266 21 E C -0.712 175.887 176.600 -0.003 0.000 1.012 21 E CA -0.107 56.291 56.400 -0.004 0.000 0.901 21 E CB 0.781 30.477 29.700 -0.007 0.000 0.967 21 E HN 0.613 nan 8.360 nan 0.000 0.435 22 A N 5.479 128.288 122.820 -0.018 0.000 2.371 22 A HA 0.374 4.694 4.320 0.001 0.000 0.257 22 A C -2.293 175.239 177.584 -0.087 0.000 1.089 22 A CA -1.300 50.743 52.037 0.011 0.000 0.794 22 A CB 0.268 19.354 19.000 0.145 0.000 1.029 22 A HN 0.518 nan 8.150 nan 0.000 0.488 23 P HA 0.206 nan 4.420 nan 0.000 0.272 23 P C 0.559 177.733 177.300 -0.209 0.000 1.223 23 P CA -0.351 62.647 63.100 -0.169 0.000 0.784 23 P CB 0.533 32.110 31.700 -0.205 0.000 0.923 24 R N 0.778 121.183 120.500 -0.159 0.000 2.159 24 R HA -0.110 4.230 4.340 0.001 0.000 0.237 24 R C 1.705 177.881 176.300 -0.207 0.000 1.131 24 R CA 1.957 57.967 56.100 -0.150 0.000 0.982 24 R CB -0.553 29.692 30.300 -0.091 0.000 0.868 24 R HN 0.583 nan 8.270 nan 0.000 0.453 25 S N -0.133 115.418 115.700 -0.247 0.000 2.593 25 S HA 0.104 4.575 4.470 0.001 0.000 0.217 25 S C 0.451 174.764 174.600 -0.478 0.000 0.966 25 S CA -0.021 58.008 58.200 -0.285 0.000 0.914 25 S CB 0.260 63.330 63.200 -0.218 0.000 0.776 25 S HN -0.047 nan 8.310 nan 0.000 0.523 26 K N 1.006 120.998 120.400 -0.680 0.000 2.098 26 K HA 0.227 4.548 4.320 0.001 0.000 0.261 26 K C -0.471 175.366 176.600 -1.272 0.000 0.987 26 K CA -0.721 54.796 56.287 -1.283 0.000 0.916 26 K CB 0.290 31.706 32.500 -1.806 0.000 1.039 26 K HN 0.549 nan 8.250 nan 0.000 0.455 27 W N 0.778 121.468 121.300 -1.017 0.000 6.199 27 W HA -0.119 4.541 4.660 0.000 0.000 0.416 27 W C -1.477 174.274 176.519 -1.281 0.000 1.636 27 W CA -0.531 55.952 57.345 -1.436 0.000 1.040 27 W CB -1.759 27.209 29.460 -0.819 0.000 2.854 27 W HN 0.520 nan 8.180 nan 0.000 1.467 28 P HA -0.149 nan 4.420 nan 0.000 0.239 28 P C 0.960 178.012 177.300 -0.414 0.000 1.184 28 P CA 1.894 64.606 63.100 -0.647 0.000 0.760 28 P CB -0.238 31.079 31.700 -0.637 0.000 0.884 29 W N -1.039 120.180 121.300 -0.135 0.000 3.220 29 W HA 0.448 5.108 4.660 0.001 0.000 0.328 29 W C 0.494 177.017 176.519 0.006 0.000 1.205 29 W CA -0.779 56.529 57.345 -0.063 0.000 1.773 29 W CB -1.385 28.046 29.460 -0.048 0.000 1.086 29 W HN -0.180 nan 8.180 nan 0.000 0.622 30 Q N 3.106 122.965 119.800 0.098 0.000 2.311 30 Q HA 0.327 4.667 4.340 0.001 0.000 0.272 30 Q C -0.177 175.956 176.000 0.222 0.000 1.012 30 Q CA -0.023 55.873 55.803 0.156 0.000 0.891 30 Q CB 1.070 29.784 28.738 -0.040 0.000 1.201 30 Q HN 0.268 nan 8.270 nan 0.000 0.391 31 V N 0.701 120.769 119.914 0.258 0.000 3.001 31 V HA 0.875 4.996 4.120 0.001 0.000 0.314 31 V C -0.769 175.500 176.094 0.290 0.000 1.099 31 V CA -0.676 61.762 62.300 0.229 0.000 0.989 31 V CB 2.096 33.991 31.823 0.121 0.000 1.040 31 V HN 0.721 nan 8.190 nan 0.000 0.434 32 S N 2.678 118.441 115.700 0.106 0.000 2.482 32 S HA 0.758 5.228 4.470 0.001 0.000 0.303 32 S C -0.807 173.712 174.600 -0.136 0.000 1.091 32 S CA -0.768 57.430 58.200 -0.003 0.000 1.057 32 S CB 0.891 63.838 63.200 -0.422 0.000 1.031 32 S HN 0.821 nan 8.310 nan 0.000 0.485 33 L N 5.054 126.073 121.223 -0.339 0.000 2.309 33 L HA 0.677 5.017 4.340 0.001 0.000 0.282 33 L C 0.199 176.784 176.870 -0.475 0.000 1.036 33 L CA -0.997 53.554 54.840 -0.482 0.000 0.806 33 L CB 1.053 42.578 42.059 -0.890 0.000 1.220 33 L HN 0.521 nan 8.230 nan 0.000 0.429 34 R N 2.254 122.798 120.500 0.072 0.000 2.740 34 R HA 0.676 5.016 4.340 0.001 0.000 0.282 34 R C -0.984 175.719 176.300 0.672 0.000 0.969 34 R CA -0.814 55.522 56.100 0.392 0.000 0.918 34 R CB 2.730 33.255 30.300 0.375 0.000 1.175 34 R HN 0.383 nan 8.270 nan 0.000 0.464 35 V N 1.771 121.971 119.914 0.478 0.000 2.715 35 V HA 0.457 4.577 4.120 0.001 0.000 0.310 35 V C -0.168 175.852 176.094 -0.123 0.000 1.054 35 V CA -1.129 61.254 62.300 0.137 0.000 0.928 35 V CB 2.171 33.831 31.823 -0.272 0.000 1.007 35 V HN 0.693 nan 8.190 nan 0.000 0.437 36 R N 4.584 124.857 120.500 -0.379 0.000 2.401 36 R HA 0.284 4.624 4.340 0.001 0.000 0.299 36 R C -0.348 175.637 176.300 -0.525 0.000 1.064 36 R CA -0.174 55.416 56.100 -0.850 0.000 1.000 36 R CB 0.201 29.983 30.300 -0.864 0.000 0.973 36 R HN 0.843 nan 8.270 nan 0.000 0.438 37 Y N 2.056 122.181 120.300 -0.293 0.000 3.225 37 Y HA -0.252 4.298 4.550 0.001 0.000 0.355 37 Y C -0.769 174.932 175.900 -0.332 0.000 1.251 37 Y CA -0.390 57.539 58.100 -0.285 0.000 1.443 37 Y CB -0.051 38.270 38.460 -0.231 0.000 1.238 37 Y HN 0.535 nan 8.280 nan 0.000 0.651 38 W N 4.272 125.610 121.300 0.064 0.000 2.351 38 W HA 0.280 4.940 4.660 0.001 0.000 0.421 38 W C 0.308 176.845 176.519 0.029 0.000 1.000 38 W CA -0.498 56.851 57.345 0.005 0.000 1.610 38 W CB 0.161 29.669 29.460 0.081 0.000 1.700 38 W HN 0.478 nan 8.180 nan 0.000 0.351 39 M N 3.582 123.064 119.600 -0.198 0.000 2.180 39 M HA 0.177 4.657 4.480 0.001 0.000 0.358 39 M C 0.285 176.716 176.300 0.218 0.000 1.233 39 M CA -0.624 54.585 55.300 -0.152 0.000 1.114 39 M CB 0.538 32.707 32.600 -0.718 0.000 1.594 39 M HN 0.408 nan 8.290 nan 0.000 0.467 40 H N 4.871 124.069 119.070 0.213 0.000 2.928 40 H HA 0.132 4.688 4.556 0.001 0.000 0.338 40 H C -0.429 174.984 175.328 0.142 0.000 1.047 40 H CA 1.039 57.106 56.048 0.032 0.000 1.435 40 H CB 0.379 30.048 29.762 -0.156 0.000 1.428 40 H HN 0.646 nan 8.280 nan 0.000 0.590 41 F N 0.394 119.984 119.950 -0.600 0.000 2.883 41 F HA 0.413 4.940 4.527 0.001 0.000 0.351 41 F C -0.401 175.131 175.800 -0.447 0.000 0.970 41 F CA -0.654 57.123 58.000 -0.372 0.000 1.130 41 F CB 0.064 38.962 39.000 -0.170 0.000 1.015 41 F HN 0.488 nan 8.300 nan 0.000 0.585 42 c N 0.491 118.356 118.600 -1.226 0.000 3.332 42 c HA 0.829 5.400 4.570 0.001 0.000 0.329 42 c C 0.573 174.395 174.090 -0.446 0.000 1.434 42 c CA -0.419 55.527 56.329 -0.639 0.000 1.314 42 c CB 1.231 43.447 42.510 -0.489 0.000 1.664 42 c HN 0.707 nan 8.230 nan 0.000 0.457 43 G N -0.521 108.228 108.800 -0.084 0.000 2.820 43 G HA2 0.847 4.807 3.960 0.001 0.000 0.291 43 G HA3 0.847 4.807 3.960 0.001 0.000 0.291 43 G C -0.430 174.471 174.900 0.002 0.000 1.323 43 G CA 0.131 45.290 45.100 0.098 0.000 1.055 43 G HN 1.417 nan 8.290 nan 0.000 0.520 44 G N -1.534 107.309 108.800 0.072 0.000 2.548 44 G HA2 0.673 4.633 3.960 0.001 0.000 0.301 44 G HA3 0.673 4.633 3.960 0.001 0.000 0.301 44 G C -0.968 174.003 174.900 0.118 0.000 1.349 44 G CA 0.385 45.520 45.100 0.059 0.000 0.792 44 G HN 1.590 nan 8.290 nan 0.000 0.481 45 S N -1.284 114.491 115.700 0.125 0.000 2.546 45 S HA 0.653 5.123 4.470 0.001 0.000 0.274 45 S C -1.332 173.372 174.600 0.174 0.000 1.121 45 S CA -0.699 57.606 58.200 0.174 0.000 0.887 45 S CB 1.976 65.241 63.200 0.108 0.000 1.094 45 S HN 1.229 nan 8.310 nan 0.000 0.474 46 L N 3.137 124.494 121.223 0.223 0.000 2.283 46 L HA 0.517 4.857 4.340 0.001 0.000 0.287 46 L C 0.481 177.475 176.870 0.206 0.000 1.073 46 L CA -0.311 54.655 54.840 0.211 0.000 0.822 46 L CB 0.112 42.295 42.059 0.207 0.000 1.186 46 L HN 0.835 nan 8.230 nan 0.000 0.436 47 I N 1.449 122.151 120.570 0.220 0.000 4.018 47 I HA 0.356 4.526 4.170 0.001 0.000 0.337 47 I C 0.088 176.377 176.117 0.288 0.000 1.327 47 I CA -0.147 61.273 61.300 0.201 0.000 1.100 47 I CB -0.079 38.022 38.000 0.168 0.000 1.025 47 I HN 0.571 nan 8.210 nan 0.000 0.396 48 H N 0.941 120.142 119.070 0.218 0.000 3.094 48 H HA 0.246 4.802 4.556 0.001 0.000 0.346 48 H C -2.766 172.696 175.328 0.223 0.000 1.238 48 H CA -0.873 55.315 56.048 0.233 0.000 1.209 48 H CB 2.276 32.223 29.762 0.307 0.000 1.911 48 H HN -0.306 nan 8.280 nan 0.000 0.540 49 P HA -0.132 nan 4.420 nan 0.000 0.218 49 P C 0.819 178.168 177.300 0.081 0.000 1.146 49 P CA 1.507 64.558 63.100 -0.083 0.000 0.820 49 P CB 0.280 31.862 31.700 -0.196 0.000 0.778 50 Q N -3.364 116.639 119.800 0.338 0.000 2.171 50 Q HA 0.101 4.441 4.340 0.001 0.000 0.218 50 Q C -0.742 175.149 176.000 -0.182 0.000 0.822 50 Q CA -0.191 55.667 55.803 0.092 0.000 0.987 50 Q CB 0.392 29.152 28.738 0.037 0.000 1.144 50 Q HN 0.181 nan 8.270 nan 0.000 0.494 51 W N -0.232 121.204 121.300 0.226 0.000 2.819 51 W HA 0.548 5.209 4.660 0.001 0.000 0.337 51 W C -0.914 175.665 176.519 0.099 0.000 1.077 51 W CA -0.662 56.751 57.345 0.112 0.000 1.226 51 W CB 1.443 30.942 29.460 0.065 0.000 1.419 51 W HN -0.356 nan 8.180 nan 0.000 0.502 52 V N 4.160 124.251 119.914 0.296 0.000 2.604 52 V HA 0.449 4.569 4.120 0.001 0.000 0.305 52 V C -0.847 175.369 176.094 0.203 0.000 1.043 52 V CA -1.089 61.331 62.300 0.200 0.000 0.888 52 V CB 1.512 33.398 31.823 0.105 0.000 0.995 52 V HN 0.374 nan 8.190 nan 0.000 0.429 53 L N 4.184 125.505 121.223 0.163 0.000 2.309 53 L HA 0.880 5.220 4.340 0.001 0.000 0.282 53 L C 0.022 176.945 176.870 0.088 0.000 1.036 53 L CA 1.046 55.970 54.840 0.139 0.000 0.806 53 L CB 1.759 43.893 42.059 0.126 0.000 1.220 53 L HN 0.899 nan 8.230 nan 0.000 0.429 54 T N 2.737 117.328 114.554 0.061 0.000 2.626 54 T HA 0.813 5.163 4.350 0.001 0.000 0.299 54 T C -1.488 173.177 174.700 -0.057 0.000 1.181 54 T CA -0.016 62.081 62.100 -0.005 0.000 1.053 54 T CB 0.940 69.789 68.868 -0.031 0.000 1.566 54 T HN 0.878 nan 8.240 nan 0.000 0.486 55 A N 0.389 123.117 122.820 -0.154 0.000 2.306 55 A HA 0.771 5.092 4.320 0.001 0.000 0.314 55 A C 1.395 178.761 177.584 -0.363 0.000 1.164 55 A CA 0.216 52.098 52.037 -0.257 0.000 0.822 55 A CB 0.599 19.381 19.000 -0.364 0.000 1.130 55 A HN 1.204 nan 8.150 nan 0.000 0.496 56 A N 1.070 123.614 122.820 -0.460 0.000 1.933 56 A HA -0.156 4.164 4.320 0.001 0.000 0.218 56 A C 1.766 178.914 177.584 -0.726 0.000 1.175 56 A CA 1.803 53.444 52.037 -0.660 0.000 0.628 56 A CB -1.021 17.332 19.000 -1.078 0.000 0.814 56 A HN 1.087 nan 8.150 nan 0.000 0.444 57 H N -1.991 116.702 119.070 -0.628 0.000 2.545 57 H HA -0.045 4.511 4.556 0.001 0.000 0.282 57 H C 1.802 177.095 175.328 -0.058 0.000 1.020 57 H CA 1.248 57.151 56.048 -0.241 0.000 1.243 57 H CB -0.675 29.081 29.762 -0.009 0.000 1.377 57 H HN 0.423 nan 8.280 nan 0.000 0.581 58 c N 1.409 119.754 118.600 -0.426 0.000 2.450 58 c HA 0.099 4.670 4.570 0.001 0.000 0.279 58 c C 1.517 175.656 174.090 0.083 0.000 1.335 58 c CA 0.418 56.688 56.329 -0.099 0.000 1.749 58 c CB -0.372 42.062 42.510 -0.128 0.000 1.963 58 c HN 0.535 nan 8.230 nan 0.000 0.501 59 V N -1.300 118.604 119.914 -0.016 0.000 3.046 59 V HA 0.515 4.635 4.120 0.001 0.000 0.316 59 V C -0.530 175.562 176.094 -0.004 0.000 1.104 59 V CA -0.950 61.358 62.300 0.013 0.000 1.006 59 V CB 0.959 32.805 31.823 0.038 0.000 1.058 59 V HN 0.173 nan 8.190 nan 0.000 0.440 60 D N 1.186 121.584 120.400 -0.002 0.000 2.982 60 D HA -0.122 4.518 4.640 0.001 0.000 0.222 60 D C 0.807 177.120 176.300 0.020 0.000 1.124 60 D CA 0.345 54.349 54.000 0.008 0.000 0.810 60 D CB 0.551 41.353 40.800 0.003 0.000 1.152 60 D HN 0.537 nan 8.370 nan 0.000 0.538 61 L N 4.403 125.639 121.223 0.023 0.000 2.261 61 L HA -0.096 4.244 4.340 0.001 0.000 0.216 61 L C 2.448 179.350 176.870 0.053 0.000 1.114 61 L CA 1.902 56.760 54.840 0.029 0.000 0.777 61 L CB -1.002 41.063 42.059 0.011 0.000 0.910 61 L HN 0.682 nan 8.230 nan 0.000 0.440 62 A N -1.382 121.473 122.820 0.059 0.000 2.172 62 A HA -0.135 4.186 4.320 0.001 0.000 0.216 62 A C 2.097 179.796 177.584 0.191 0.000 1.154 62 A CA 1.622 53.718 52.037 0.098 0.000 0.701 62 A CB -0.837 18.206 19.000 0.073 0.000 0.789 62 A HN 0.511 nan 8.150 nan 0.000 0.465 63 T N -3.147 111.496 114.554 0.149 0.000 3.122 63 T HA 0.471 4.821 4.350 0.001 0.000 0.250 63 T C 0.033 174.917 174.700 0.308 0.000 1.067 63 T CA -0.062 62.140 62.100 0.170 0.000 0.966 63 T CB -0.308 68.569 68.868 0.015 0.000 1.002 63 T HN 0.229 nan 8.240 nan 0.000 0.542 64 L N 0.872 122.267 121.223 0.285 0.000 2.370 64 L HA 0.805 5.145 4.340 0.001 0.000 0.266 64 L C -1.198 175.730 176.870 0.097 0.000 1.002 64 L CA -0.783 54.214 54.840 0.261 0.000 0.818 64 L CB 1.938 44.091 42.059 0.156 0.000 1.325 64 L HN -0.100 nan 8.230 nan 0.000 0.418 65 R N 2.801 123.330 120.500 0.047 0.000 2.774 65 R HA 0.739 5.079 4.340 0.001 0.000 0.272 65 R C -1.720 174.523 176.300 -0.095 0.000 1.000 65 R CA -0.806 55.176 56.100 -0.196 0.000 0.906 65 R CB 2.222 32.153 30.300 -0.616 0.000 1.227 65 R HN 0.490 nan 8.270 nan 0.000 0.468 66 V N 1.855 121.689 119.914 -0.132 0.000 2.555 66 V HA 0.341 4.462 4.120 0.001 0.000 0.302 66 V C -0.573 175.457 176.094 -0.107 0.000 1.038 66 V CA -0.704 61.540 62.300 -0.093 0.000 0.887 66 V CB 1.969 33.752 31.823 -0.066 0.000 0.991 66 V HN 0.582 nan 8.190 nan 0.000 0.434 67 Q N 3.839 123.585 119.800 -0.090 0.000 2.325 67 Q HA 0.598 4.938 4.340 0.001 0.000 0.270 67 Q C -1.189 174.792 176.000 -0.032 0.000 1.020 67 Q CA -0.270 55.479 55.803 -0.090 0.000 0.785 67 Q CB 1.573 30.221 28.738 -0.150 0.000 1.259 67 Q HN 0.678 nan 8.270 nan 0.000 0.452 68 L N 2.066 123.284 121.223 -0.008 0.000 2.475 68 L HA 0.427 4.767 4.340 0.001 0.000 0.253 68 L C 0.866 177.779 176.870 0.072 0.000 1.198 68 L CA -0.851 54.012 54.840 0.038 0.000 0.814 68 L CB 0.328 42.402 42.059 0.026 0.000 1.134 68 L HN 0.621 nan 8.230 nan 0.000 0.478 69 R N 2.082 122.641 120.500 0.099 0.000 2.486 69 R HA -0.079 4.261 4.340 0.001 0.000 0.304 69 R C -0.650 175.721 176.300 0.118 0.000 0.913 69 R CA 0.615 56.794 56.100 0.132 0.000 1.124 69 R CB -0.160 30.153 30.300 0.022 0.000 0.891 69 R HN 0.718 nan 8.270 nan 0.000 0.410 70 E N 2.330 122.657 120.200 0.212 0.000 2.340 70 E HA 0.081 4.431 4.350 0.001 0.000 0.273 70 E C -0.286 176.464 176.600 0.250 0.000 0.891 70 E CA -0.921 55.577 56.400 0.164 0.000 0.757 70 E CB 1.450 31.207 29.700 0.094 0.000 1.231 70 E HN 0.406 nan 8.360 nan 0.000 0.439 71 Q N 0.705 120.590 119.800 0.143 0.000 2.083 71 Q HA -0.005 4.335 4.340 0.001 0.000 0.198 71 Q C -0.367 175.618 176.000 -0.025 0.000 0.969 71 Q CA 1.643 57.453 55.803 0.011 0.000 0.838 71 Q CB 0.138 28.821 28.738 -0.092 0.000 0.900 71 Q HN 0.635 nan 8.270 nan 0.000 0.436 72 H N -0.866 118.367 119.070 0.273 0.000 2.495 72 H HA 0.369 4.926 4.556 0.001 0.000 0.348 72 H C -1.387 174.089 175.328 0.247 0.000 1.113 72 H CA -1.035 55.217 56.048 0.340 0.000 1.195 72 H CB 1.333 31.258 29.762 0.272 0.000 1.521 72 H HN 0.092 nan 8.280 nan 0.000 0.509 73 L N 3.553 124.869 121.223 0.155 0.000 2.456 73 L HA -0.044 4.296 4.340 0.001 0.000 0.272 73 L C -0.100 176.559 176.870 -0.351 0.000 1.189 73 L CA 0.790 55.297 54.840 -0.556 0.000 0.846 73 L CB -0.570 40.776 42.059 -1.189 0.000 1.111 73 L HN 0.828 nan 8.230 nan 0.000 0.475 74 Y N 0.808 121.017 120.300 -0.152 0.000 3.297 74 Y HA -0.391 4.160 4.550 0.000 0.000 0.442 74 Y C 0.523 176.277 175.900 -0.243 0.000 1.265 74 Y CA 1.222 59.190 58.100 -0.219 0.000 2.337 74 Y CB -2.487 35.755 38.460 -0.364 0.000 0.876 74 Y HN 0.510 nan 8.280 nan 0.000 0.487 80 D N 1.949 122.380 120.400 0.052 0.000 2.449 80 D HA 0.022 4.663 4.640 0.001 0.000 0.236 80 D C 0.256 176.552 176.300 -0.006 0.000 1.149 80 D CA 0.913 54.919 54.000 0.011 0.000 0.878 80 D CB 0.619 41.434 40.800 0.025 0.000 1.198 80 D HN 0.152 nan 8.370 nan 0.000 0.446 81 Q N 1.289 121.066 119.800 -0.038 0.000 3.825 81 Q HA 0.222 4.562 4.340 0.001 0.000 0.218 81 Q C -0.691 175.253 176.000 -0.093 0.000 0.882 81 Q CA -0.308 55.465 55.803 -0.050 0.000 0.766 81 Q CB 0.717 29.438 28.738 -0.028 0.000 1.497 81 Q HN 0.309 nan 8.270 nan 0.000 0.428 82 L N 1.901 123.034 121.223 -0.150 0.000 2.525 82 L HA 0.170 4.511 4.340 0.001 0.000 0.278 82 L C -0.156 176.585 176.870 -0.216 0.000 1.218 82 L CA 0.467 55.162 54.840 -0.242 0.000 0.878 82 L CB 0.164 41.952 42.059 -0.451 0.000 1.127 82 L HN 0.336 nan 8.230 nan 0.000 0.492 83 L N 4.976 126.080 121.223 -0.199 0.000 2.333 83 L HA 0.484 4.824 4.340 0.001 0.000 0.280 83 L C -2.286 174.479 176.870 -0.175 0.000 1.004 83 L CA -2.008 52.739 54.840 -0.156 0.000 0.820 83 L CB 1.980 43.975 42.059 -0.107 0.000 1.247 83 L HN 0.344 nan 8.230 nan 0.000 0.416 84 P HA 0.198 nan 4.420 nan 0.000 0.276 84 P C -0.839 176.395 177.300 -0.111 0.000 1.252 84 P CA -0.395 62.621 63.100 -0.140 0.000 0.802 84 P CB 1.071 32.705 31.700 -0.111 0.000 1.035 85 V N 1.011 120.871 119.914 -0.090 0.000 2.547 85 V HA 0.232 4.352 4.120 0.001 0.000 0.299 85 V C 1.372 177.412 176.094 -0.090 0.000 1.040 85 V CA 0.280 62.525 62.300 -0.092 0.000 0.913 85 V CB 1.302 33.089 31.823 -0.060 0.000 0.992 85 V HN 0.659 nan 8.190 nan 0.000 0.449 86 S N 3.726 119.349 115.700 -0.128 0.000 2.441 86 S HA 0.249 4.719 4.470 0.001 0.000 0.224 86 S C 0.735 175.276 174.600 -0.098 0.000 1.043 86 S CA 0.259 58.390 58.200 -0.115 0.000 0.948 86 S CB 0.099 63.209 63.200 -0.151 0.000 0.810 86 S HN 0.729 nan 8.310 nan 0.000 0.504 87 R N -0.147 120.278 120.500 -0.126 0.000 2.594 87 R HA 0.529 4.869 4.340 0.001 0.000 0.265 87 R C -2.151 174.116 176.300 -0.056 0.000 1.070 87 R CA -0.510 55.544 56.100 -0.076 0.000 0.909 87 R CB 1.194 31.452 30.300 -0.071 0.000 1.243 87 R HN 0.286 nan 8.270 nan 0.000 0.455 88 I N 5.573 126.137 120.570 -0.010 0.000 2.389 88 I HA 0.404 4.574 4.170 0.001 0.000 0.288 88 I C -0.485 175.648 176.117 0.026 0.000 0.999 88 I CA -0.721 60.589 61.300 0.017 0.000 1.129 88 I CB 1.827 39.843 38.000 0.027 0.000 1.288 88 I HN 0.455 nan 8.210 nan 0.000 0.444 89 I N 7.152 127.740 120.570 0.031 0.000 2.410 89 I HA 0.374 4.544 4.170 0.001 0.000 0.286 89 I C -0.595 175.641 176.117 0.198 0.000 1.009 89 I CA -0.787 60.521 61.300 0.013 0.000 1.111 89 I CB 1.816 39.617 38.000 -0.331 0.000 1.262 89 I HN 0.158 nan 8.210 nan 0.000 0.443 90 V N 4.896 124.932 119.914 0.203 0.000 2.483 90 V HA 0.253 4.373 4.120 0.001 0.000 0.295 90 V C 0.396 176.594 176.094 0.173 0.000 1.035 90 V CA -0.791 61.610 62.300 0.169 0.000 0.896 90 V CB 1.479 33.356 31.823 0.090 0.000 0.986 90 V HN 0.617 nan 8.190 nan 0.000 0.447 91 H N 7.996 126.921 119.070 -0.241 0.000 3.125 91 H HA 0.026 4.582 4.556 0.001 0.000 0.310 91 H C -1.459 173.805 175.328 -0.106 0.000 0.980 91 H CA -0.928 54.780 56.048 -0.567 0.000 1.422 91 H CB 1.652 30.826 29.762 -0.981 0.000 1.432 91 H HN 0.419 nan 8.280 nan 0.000 0.577 92 P HA -0.125 nan 4.420 nan 0.000 0.228 92 P C 0.907 178.352 177.300 0.242 0.000 1.151 92 P CA 0.796 63.978 63.100 0.137 0.000 0.770 92 P CB 0.472 32.225 31.700 0.087 0.000 0.786 93 Q N -1.179 118.886 119.800 0.441 0.000 2.432 93 Q HA 0.044 4.385 4.340 0.001 0.000 0.205 93 Q C 0.619 176.778 176.000 0.265 0.000 0.945 93 Q CA -0.026 55.953 55.803 0.293 0.000 0.924 93 Q CB -0.571 28.300 28.738 0.221 0.000 1.016 93 Q HN 0.316 nan 8.270 nan 0.000 0.503 94 F N 2.178 122.201 119.950 0.122 0.000 2.484 94 F HA 0.168 4.695 4.527 0.001 0.000 0.360 94 F C -0.271 175.644 175.800 0.191 0.000 1.101 94 F CA -0.658 57.380 58.000 0.063 0.000 1.251 94 F CB 0.143 39.131 39.000 -0.019 0.000 1.132 94 F HN -0.009 nan 8.300 nan 0.000 0.570 95 Y N 4.389 124.006 120.300 -1.138 0.000 2.655 95 Y HA 0.472 5.023 4.550 0.001 0.000 0.336 95 Y C -0.802 174.623 175.900 -0.793 0.000 1.154 95 Y CA -2.027 55.646 58.100 -0.711 0.000 1.055 95 Y CB 0.278 38.542 38.460 -0.327 0.000 1.295 95 Y HN 0.633 nan 8.280 nan 0.000 0.465 96 I N 4.192 124.621 120.570 -0.236 0.000 2.775 96 I HA 0.075 4.245 4.170 0.001 0.000 0.290 96 I C 0.078 176.042 176.117 -0.255 0.000 1.203 96 I CA 0.221 61.415 61.300 -0.177 0.000 1.433 96 I CB 0.030 38.015 38.000 -0.024 0.000 1.354 96 I HN 0.756 nan 8.210 nan 0.000 0.579 97 I N 6.424 126.849 120.570 -0.241 0.000 7.450 97 I HA -0.277 3.893 4.170 0.001 0.000 0.126 97 I C -0.279 175.583 176.117 -0.426 0.000 1.700 97 I CA 0.525 61.670 61.300 -0.259 0.000 2.278 97 I CB -1.221 36.681 38.000 -0.163 0.000 3.393 97 I HN 0.771 nan 8.210 nan 0.000 0.236 98 Q N 4.361 123.842 119.800 -0.532 0.000 2.837 98 Q HA 0.175 4.516 4.340 0.001 0.000 0.239 98 Q C -0.712 174.966 176.000 -0.537 0.000 1.001 98 Q CA 0.028 55.442 55.803 -0.648 0.000 0.960 98 Q CB 1.660 29.718 28.738 -1.133 0.000 1.923 98 Q HN 0.502 nan 8.270 nan 0.000 0.471 99 T N 0.074 114.342 114.554 -0.476 0.000 3.377 99 T HA 0.712 5.063 4.350 0.001 0.000 0.270 99 T C 0.181 174.803 174.700 -0.130 0.000 1.586 99 T CA 0.119 62.023 62.100 -0.327 0.000 1.487 99 T CB 0.371 68.806 68.868 -0.721 0.000 0.994 99 T HN 0.600 nan 8.240 nan 0.000 0.689 100 G N -0.136 108.600 108.800 -0.106 0.000 2.563 100 G HA2 0.638 4.598 3.960 0.001 0.000 0.302 100 G HA3 0.638 4.598 3.960 0.001 0.000 0.302 100 G C 0.338 175.244 174.900 0.010 0.000 1.301 100 G CA -0.538 44.534 45.100 -0.047 0.000 0.965 100 G HN 1.235 nan 8.290 nan 0.000 0.480 101 A N 0.576 123.379 122.820 -0.028 0.000 2.745 101 A HA -0.174 4.146 4.320 0.001 0.000 0.296 101 A C 0.550 178.004 177.584 -0.217 0.000 1.500 101 A CA 1.071 52.924 52.037 -0.308 0.000 0.766 101 A CB -1.504 17.282 19.000 -0.356 0.000 1.030 101 A HN 0.826 nan 8.150 nan 0.000 0.489 102 D N 0.064 120.400 120.400 -0.106 0.000 2.608 102 D HA 0.522 5.162 4.640 0.001 0.000 0.224 102 D C -0.170 175.980 176.300 -0.249 0.000 1.123 102 D CA 0.480 54.407 54.000 -0.122 0.000 1.030 102 D CB -0.329 40.525 40.800 0.090 0.000 1.093 102 D HN 0.659 nan 8.370 nan 0.000 0.497 103 I N 0.667 121.007 120.570 -0.384 0.000 2.827 103 I HA 0.688 4.858 4.170 0.001 0.000 0.298 103 I C -1.735 174.272 176.117 -0.183 0.000 1.235 103 I CA -0.587 60.545 61.300 -0.280 0.000 1.021 103 I CB 1.723 39.492 38.000 -0.386 0.000 1.259 103 I HN 0.225 nan 8.210 nan 0.000 0.427 104 A N 6.799 129.640 122.820 0.036 0.000 2.602 104 A HA 0.850 5.171 4.320 0.001 0.000 0.290 104 A C -2.182 175.557 177.584 0.259 0.000 1.114 104 A CA -0.599 51.553 52.037 0.192 0.000 0.683 104 A CB 1.851 20.865 19.000 0.023 0.000 1.281 104 A HN 0.620 nan 8.150 nan 0.000 0.416 105 L N 0.556 121.926 121.223 0.245 0.000 2.386 105 L HA 0.588 4.928 4.340 0.001 0.000 0.271 105 L C -1.223 175.764 176.870 0.195 0.000 0.993 105 L CA -0.485 54.484 54.840 0.214 0.000 0.819 105 L CB 1.912 44.035 42.059 0.106 0.000 1.294 105 L HN 0.597 nan 8.230 nan 0.000 0.414 106 L N 2.845 124.182 121.223 0.190 0.000 2.325 106 L HA 0.466 4.807 4.340 0.001 0.000 0.281 106 L C -0.266 176.515 176.870 -0.148 0.000 1.004 106 L CA -0.383 54.478 54.840 0.035 0.000 0.823 106 L CB 2.023 44.094 42.059 0.020 0.000 1.236 106 L HN 0.605 nan 8.230 nan 0.000 0.415 107 E N 4.322 124.269 120.200 -0.422 0.000 2.146 107 E HA 0.416 4.766 4.350 0.001 0.000 0.282 107 E C -0.876 175.413 176.600 -0.517 0.000 0.989 107 E CA -0.647 55.180 56.400 -0.956 0.000 0.799 107 E CB 1.169 30.146 29.700 -1.205 0.000 1.088 107 E HN 0.502 nan 8.360 nan 0.000 0.397 108 L N 3.934 124.885 121.223 -0.454 0.000 2.436 108 L HA 0.110 4.450 4.340 0.001 0.000 0.265 108 L C 1.373 178.104 176.870 -0.231 0.000 1.168 108 L CA 0.012 54.700 54.840 -0.253 0.000 0.815 108 L CB 0.571 42.528 42.059 -0.170 0.000 1.109 108 L HN 0.733 nan 8.230 nan 0.000 0.462 109 E N 0.344 120.452 120.200 -0.153 0.000 2.338 109 E HA -0.104 4.246 4.350 0.001 0.000 0.197 109 E C 0.131 176.674 176.600 -0.095 0.000 1.007 109 E CA 0.707 57.036 56.400 -0.118 0.000 0.849 109 E CB 0.309 29.957 29.700 -0.087 0.000 0.774 109 E HN 0.485 nan 8.360 nan 0.000 0.506 110 E N -0.250 119.894 120.200 -0.092 0.000 2.388 110 E HA 0.210 4.561 4.350 0.001 0.000 0.280 110 E C -2.850 173.724 176.600 -0.044 0.000 1.019 110 E CA -2.285 54.081 56.400 -0.057 0.000 0.806 110 E CB 1.652 31.328 29.700 -0.041 0.000 1.246 110 E HN -0.264 nan 8.360 nan 0.000 0.443 111 P HA 0.003 nan 4.420 nan 0.000 0.267 111 P C -0.536 176.759 177.300 -0.007 0.000 1.200 111 P CA -0.200 62.902 63.100 0.002 0.000 0.772 111 P CB 0.502 32.212 31.700 0.017 0.000 0.855 112 V N 0.311 120.224 119.914 -0.001 0.000 2.997 112 V HA 0.455 4.575 4.120 0.001 0.000 0.311 112 V C 0.228 176.327 176.094 0.009 0.000 1.066 112 V CA -0.898 61.403 62.300 0.002 0.000 1.039 112 V CB 0.985 32.816 31.823 0.012 0.000 1.081 112 V HN 0.304 nan 8.190 nan 0.000 0.467 113 N N 2.047 120.754 118.700 0.011 0.000 2.513 113 N HA 0.350 5.091 4.740 0.001 0.000 0.268 113 N C -0.561 174.968 175.510 0.032 0.000 1.180 113 N CA -0.212 52.847 53.050 0.016 0.000 0.948 113 N CB 0.930 39.424 38.487 0.013 0.000 1.083 113 N HN 0.571 nan 8.380 nan 0.000 0.455 114 I N 1.300 121.890 120.570 0.034 0.000 2.353 114 I HA 0.235 4.405 4.170 0.001 0.000 0.293 114 I C 0.913 177.064 176.117 0.057 0.000 0.992 114 I CA -0.114 61.223 61.300 0.062 0.000 1.268 114 I CB 0.589 38.618 38.000 0.049 0.000 1.387 114 I HN 0.554 nan 8.210 nan 0.000 0.478 115 S N 3.148 118.902 115.700 0.090 0.000 2.790 115 S HA 0.351 4.821 4.470 0.001 0.000 0.292 115 S C 0.759 175.426 174.600 0.113 0.000 1.197 115 S CA 0.096 58.336 58.200 0.066 0.000 0.851 115 S CB 1.257 64.483 63.200 0.043 0.000 1.217 115 S HN 0.539 nan 8.310 nan 0.000 0.526 116 S N 0.765 116.507 115.700 0.070 0.000 2.406 116 S HA -0.119 4.351 4.470 0.001 0.000 0.228 116 S C 1.806 176.465 174.600 0.097 0.000 1.020 116 S CA 0.864 59.117 58.200 0.089 0.000 0.965 116 S CB -0.785 62.428 63.200 0.022 0.000 0.798 116 S HN 0.891 nan 8.310 nan 0.000 0.488 117 R N 0.668 121.190 120.500 0.038 0.000 2.210 117 R HA 0.278 4.619 4.340 0.001 0.000 0.203 117 R C -0.438 175.835 176.300 -0.045 0.000 1.010 117 R CA 0.374 56.458 56.100 -0.027 0.000 1.008 117 R CB -0.049 30.234 30.300 -0.029 0.000 0.923 117 R HN 0.336 nan 8.270 nan 0.000 0.469 118 V N 2.846 122.775 119.914 0.025 0.000 2.488 118 V HA 0.324 4.444 4.120 0.001 0.000 0.293 118 V C -1.304 174.869 176.094 0.131 0.000 1.027 118 V CA -0.935 61.375 62.300 0.016 0.000 0.862 118 V CB 1.063 32.904 31.823 0.030 0.000 1.008 118 V HN 0.654 nan 8.190 nan 0.000 0.428 119 H N 1.129 120.251 119.070 0.088 0.000 2.902 119 H HA 0.717 5.274 4.556 0.001 0.000 0.297 119 H C -0.178 175.301 175.328 0.252 0.000 1.406 119 H CA -0.290 55.839 56.048 0.134 0.000 1.134 119 H CB 1.136 30.967 29.762 0.114 0.000 1.833 119 H HN 0.513 nan 8.280 nan 0.000 0.527 120 T N -0.660 114.167 114.554 0.454 0.000 2.868 120 T HA 0.431 4.782 4.350 0.001 0.000 0.292 120 T C -0.059 174.891 174.700 0.417 0.000 1.028 120 T CA -0.359 61.961 62.100 0.367 0.000 1.059 120 T CB 1.188 70.207 68.868 0.253 0.000 0.991 120 T HN 0.637 nan 8.240 nan 0.000 0.531 121 V N 3.920 123.902 119.914 0.112 0.000 2.547 121 V HA 0.469 4.589 4.120 0.001 0.000 0.299 121 V C 0.139 176.164 176.094 -0.117 0.000 1.040 121 V CA -1.304 60.794 62.300 -0.337 0.000 0.913 121 V CB 1.481 32.510 31.823 -1.323 0.000 0.992 121 V HN 1.021 nan 8.190 nan 0.000 0.449 122 M N 5.853 125.419 119.600 -0.057 0.000 2.228 122 M HA 0.338 4.818 4.480 0.001 0.000 0.351 122 M C -0.540 175.783 176.300 0.037 0.000 1.233 122 M CA -0.018 55.307 55.300 0.042 0.000 1.129 122 M CB 0.879 33.533 32.600 0.090 0.000 1.604 122 M HN 0.534 nan 8.290 nan 0.000 0.457 123 L N 6.126 127.400 121.223 0.085 0.000 2.418 123 L HA 0.388 4.728 4.340 0.001 0.000 0.265 123 L C -1.838 175.115 176.870 0.139 0.000 1.143 123 L CA -1.781 53.125 54.840 0.109 0.000 0.809 123 L CB 0.441 42.583 42.059 0.137 0.000 1.124 123 L HN 0.454 nan 8.230 nan 0.000 0.456 124 P HA 0.255 nan 4.420 nan 0.000 0.276 124 P C -2.689 174.685 177.300 0.123 0.000 1.244 124 P CA -1.589 61.626 63.100 0.191 0.000 0.801 124 P CB 0.396 32.312 31.700 0.361 0.000 1.006 125 P HA 0.077 nan 4.420 nan 0.000 0.274 125 P C 0.710 178.031 177.300 0.033 0.000 1.231 125 P CA -0.175 62.953 63.100 0.046 0.000 0.790 125 P CB 0.541 32.246 31.700 0.009 0.000 0.951 126 A N 2.701 125.545 122.820 0.039 0.000 2.032 126 A HA -0.202 4.118 4.320 0.001 0.000 0.221 126 A C 2.063 179.649 177.584 0.003 0.000 1.165 126 A CA 2.341 54.394 52.037 0.026 0.000 0.645 126 A CB -1.530 17.482 19.000 0.018 0.000 0.807 126 A HN 0.675 nan 8.150 nan 0.000 0.453 127 S N -0.841 114.847 115.700 -0.019 0.000 2.562 127 S HA 0.080 4.550 4.470 0.001 0.000 0.221 127 S C 0.566 175.113 174.600 -0.088 0.000 0.975 127 S CA 0.452 58.627 58.200 -0.040 0.000 0.918 127 S CB -0.124 63.053 63.200 -0.039 0.000 0.772 127 S HN 0.439 nan 8.310 nan 0.000 0.531 128 E N 3.107 123.222 120.200 -0.142 0.000 2.217 128 E HA 0.206 4.557 4.350 0.001 0.000 0.279 128 E C 1.023 177.447 176.600 -0.292 0.000 1.068 128 E CA 0.200 56.392 56.400 -0.346 0.000 0.882 128 E CB 0.925 30.262 29.700 -0.604 0.000 1.039 128 E HN 0.387 nan 8.360 nan 0.000 0.418 129 T N 1.871 116.295 114.554 -0.217 0.000 3.044 129 T HA 0.080 4.431 4.350 0.001 0.000 0.250 129 T C 0.265 175.031 174.700 0.110 0.000 1.081 129 T CA -0.219 61.871 62.100 -0.017 0.000 1.040 129 T CB -0.463 68.411 68.868 0.009 0.000 0.962 129 T HN 0.443 nan 8.240 nan 0.000 0.506 130 F N 1.869 121.828 119.950 0.016 0.000 2.688 130 F HA -0.096 4.431 4.527 0.001 0.000 0.276 130 F C -2.051 173.750 175.800 0.003 0.000 1.034 130 F CA -0.496 57.509 58.000 0.009 0.000 0.991 130 F CB -1.901 37.101 39.000 0.003 0.000 1.119 130 F HN 0.251 nan 8.300 nan 0.000 0.837 131 P HA 0.234 nan 4.420 nan 0.000 0.274 131 P C -2.442 174.898 177.300 0.068 0.000 1.256 131 P CA -1.438 61.705 63.100 0.071 0.000 0.795 131 P CB 0.498 32.215 31.700 0.029 0.000 1.038 132 P HA 0.089 nan 4.420 nan 0.000 0.265 132 P C 0.990 178.306 177.300 0.027 0.000 1.187 132 P CA 1.376 64.495 63.100 0.031 0.000 0.766 132 P CB -0.215 31.498 31.700 0.022 0.000 0.820 133 G N 1.550 110.363 108.800 0.021 0.000 2.259 133 G HA2 -0.193 3.767 3.960 0.001 0.000 0.217 133 G HA3 -0.193 3.767 3.960 0.001 0.000 0.217 133 G C 0.208 175.129 174.900 0.036 0.000 1.001 133 G CA -0.513 44.599 45.100 0.021 0.000 0.627 133 G HN 0.422 nan 8.290 nan 0.000 0.501 134 M N 2.748 122.383 119.600 0.059 0.000 2.239 134 M HA 0.248 4.728 4.480 0.001 0.000 0.348 134 M C -2.059 174.294 176.300 0.088 0.000 1.239 134 M CA -0.859 54.500 55.300 0.098 0.000 1.114 134 M CB 0.254 32.962 32.600 0.180 0.000 1.641 134 M HN 0.115 nan 8.290 nan 0.000 0.453 135 P HA 0.303 nan 4.420 nan 0.000 0.286 135 P C -1.206 176.249 177.300 0.258 0.000 1.321 135 P CA -0.311 62.880 63.100 0.151 0.000 0.790 135 P CB 0.300 32.135 31.700 0.225 0.000 0.897 136 c N 3.498 122.136 118.600 0.062 0.000 2.848 136 c HA 0.719 5.290 4.570 0.001 0.000 0.317 136 c C -0.772 173.210 174.090 -0.180 0.000 1.260 136 c CA -0.400 56.010 56.329 0.136 0.000 1.656 136 c CB 1.285 43.771 42.510 -0.040 0.000 2.174 136 c HN 0.566 nan 8.230 nan 0.000 0.479 137 W N -0.107 121.173 121.300 -0.033 0.000 3.032 137 W HA 0.694 5.354 4.660 0.001 0.000 0.335 137 W C -0.663 175.659 176.519 -0.328 0.000 1.154 137 W CA -0.688 56.550 57.345 -0.179 0.000 1.204 137 W CB 1.248 30.560 29.460 -0.247 0.000 1.416 137 W HN 0.504 nan 8.180 nan 0.000 0.521 138 V N 2.809 122.652 119.914 -0.117 0.000 2.604 138 V HA 0.869 4.990 4.120 0.001 0.000 0.305 138 V C -0.518 175.425 176.094 -0.252 0.000 1.043 138 V CA -0.443 61.768 62.300 -0.148 0.000 0.888 138 V CB 1.666 33.496 31.823 0.012 0.000 0.995 138 V HN 0.619 nan 8.190 nan 0.000 0.429 139 T N 2.662 117.011 114.554 -0.343 0.000 2.916 139 T HA 1.008 5.359 4.350 0.001 0.000 0.292 139 T C -0.076 174.422 174.700 -0.338 0.000 1.055 139 T CA -0.205 61.623 62.100 -0.453 0.000 1.009 139 T CB 1.735 70.112 68.868 -0.818 0.000 1.118 139 T HN 1.830 nan 8.240 nan 0.000 0.497 140 G N -0.463 108.076 108.800 -0.435 0.000 2.324 140 G HA2 0.336 4.297 3.960 0.001 0.000 0.293 140 G HA3 0.336 4.297 3.960 0.001 0.000 0.293 140 G C -1.257 173.391 174.900 -0.420 0.000 1.297 140 G CA -0.787 44.079 45.100 -0.390 0.000 0.853 140 G HN 0.664 nan 8.290 nan 0.000 0.535 141 W N 1.040 122.278 121.300 -0.104 0.000 2.991 141 W HA 0.384 5.045 4.660 0.001 0.000 0.391 141 W C 1.179 177.659 176.519 -0.066 0.000 1.054 141 W CA -0.043 57.198 57.345 -0.172 0.000 1.856 141 W CB 0.746 29.899 29.460 -0.512 0.000 1.132 141 W HN 0.834 nan 8.180 nan 0.000 0.601 142 G N 1.009 109.930 108.800 0.202 0.000 2.631 142 G HA2 0.014 3.975 3.960 0.001 0.000 0.271 142 G HA3 0.014 3.975 3.960 0.001 0.000 0.271 142 G C -0.139 174.859 174.900 0.162 0.000 1.302 142 G CA -0.312 44.910 45.100 0.204 0.000 1.002 142 G HN -0.165 nan 8.290 nan 0.000 0.519 143 D N -0.689 119.801 120.400 0.149 0.000 2.449 143 D HA 0.068 4.708 4.640 0.001 0.000 0.236 143 D C 1.615 177.973 176.300 0.096 0.000 1.149 143 D CA 0.121 54.197 54.000 0.127 0.000 0.878 143 D CB 1.541 42.407 40.800 0.111 0.000 1.198 143 D HN 0.226 nan 8.370 nan 0.000 0.446 144 V N -1.576 118.392 119.914 0.090 0.000 3.608 144 V HA 0.156 4.276 4.120 0.001 0.000 0.269 144 V C 0.406 176.531 176.094 0.053 0.000 1.245 144 V CA 0.507 62.847 62.300 0.067 0.000 1.138 144 V CB -0.042 31.821 31.823 0.067 0.000 0.841 144 V HN 0.402 nan 8.190 nan 0.000 0.451 145 D N -1.032 119.402 120.400 0.056 0.000 2.769 145 D HA 0.209 4.849 4.640 0.001 0.000 0.309 145 D C -1.238 175.092 176.300 0.049 0.000 1.315 145 D CA -0.666 53.361 54.000 0.044 0.000 0.780 145 D CB 0.877 41.700 40.800 0.038 0.000 1.312 145 D HN 0.062 nan 8.370 nan 0.000 0.437 146 N N 2.261 120.985 118.700 0.040 0.000 2.447 146 N HA 0.109 4.850 4.740 0.001 0.000 0.263 146 N C -0.234 175.304 175.510 0.047 0.000 1.226 146 N CA 0.710 53.785 53.050 0.042 0.000 0.906 146 N CB 0.192 38.698 38.487 0.032 0.000 1.060 146 N HN 0.379 nan 8.380 nan 0.000 0.468 150 P HA 0.088 nan 4.420 nan 0.000 0.274 150 P C 0.093 177.505 177.300 0.187 0.000 1.231 150 P CA -0.648 62.552 63.100 0.167 0.000 0.790 150 P CB 0.975 32.788 31.700 0.190 0.000 0.951 151 L N 4.422 125.787 121.223 0.237 0.000 2.341 151 L HA 0.133 4.473 4.340 0.001 0.000 0.185 151 L C -0.963 176.089 176.870 0.303 0.000 1.091 151 L CA -0.391 54.605 54.840 0.261 0.000 0.899 151 L CB -1.735 40.524 42.059 0.332 0.000 1.357 151 L HN 0.352 nan 8.230 nan 0.000 0.535 152 P HA -0.239 nan 4.420 nan 0.000 0.264 152 P C -0.483 176.964 177.300 0.246 0.000 1.293 152 P CA 0.557 63.558 63.100 -0.165 0.000 0.763 152 P CB -1.095 30.354 31.700 -0.417 0.000 1.152 153 F N -3.124 117.044 119.950 0.363 0.000 2.807 153 F HA -0.134 4.393 4.527 0.001 0.000 0.297 153 F C -1.697 174.350 175.800 0.412 0.000 1.024 153 F CA -0.779 57.430 58.000 0.348 0.000 1.008 153 F CB -2.747 36.414 39.000 0.268 0.000 1.142 153 F HN 0.202 nan 8.300 nan 0.000 0.829 154 P HA 0.281 nan 4.420 nan 0.000 0.278 154 P C -0.012 177.337 177.300 0.082 0.000 1.238 154 P CA -0.466 62.708 63.100 0.123 0.000 0.794 154 P CB 1.731 33.449 31.700 0.029 0.000 0.955 155 L N 3.487 124.647 121.223 -0.105 0.000 2.462 155 L HA 0.141 4.482 4.340 0.001 0.000 0.272 155 L C 0.326 176.989 176.870 -0.345 0.000 1.166 155 L CA 0.793 55.270 54.840 -0.606 0.000 0.880 155 L CB -0.326 41.345 42.059 -0.647 0.000 1.142 155 L HN 0.284 nan 8.230 nan 0.000 0.473 156 K N 4.665 124.854 120.400 -0.352 0.000 2.185 156 K HA 0.539 4.859 4.320 0.001 0.000 0.240 156 K C -1.048 175.442 176.600 -0.182 0.000 0.983 156 K CA -0.815 55.372 56.287 -0.166 0.000 0.873 156 K CB 1.850 34.300 32.500 -0.083 0.000 1.118 156 K HN 0.746 nan 8.250 nan 0.000 0.441 157 Q N -0.697 119.077 119.800 -0.043 0.000 2.456 157 Q HA 0.752 5.092 4.340 0.001 0.000 0.283 157 Q C -1.561 174.529 176.000 0.151 0.000 1.084 157 Q CA -1.082 54.719 55.803 -0.002 0.000 0.801 157 Q CB 2.406 31.243 28.738 0.164 0.000 1.434 157 Q HN 0.302 nan 8.270 nan 0.000 0.419 158 V N 0.549 120.576 119.914 0.189 0.000 2.950 158 V HA 0.389 4.510 4.120 0.001 0.000 0.295 158 V C -1.687 174.291 176.094 -0.194 0.000 1.297 158 V CA -0.702 61.644 62.300 0.077 0.000 0.962 158 V CB 2.330 34.145 31.823 -0.014 0.000 1.081 158 V HN 0.850 nan 8.190 nan 0.000 0.432 159 K N 4.615 124.588 120.400 -0.711 0.000 2.297 159 K HA 0.687 5.008 4.320 0.001 0.000 0.286 159 K C -0.755 175.507 176.600 -0.562 0.000 1.053 159 K CA -0.304 55.230 56.287 -1.256 0.000 0.940 159 K CB 1.251 32.800 32.500 -1.585 0.000 1.019 159 K HN 0.784 nan 8.250 nan 0.000 0.475 160 V N 2.350 121.998 119.914 -0.444 0.000 2.656 160 V HA 0.622 4.742 4.120 0.001 0.000 0.307 160 V C -2.539 173.429 176.094 -0.211 0.000 1.051 160 V CA -2.488 59.660 62.300 -0.253 0.000 0.893 160 V CB 1.267 32.984 31.823 -0.177 0.000 0.999 160 V HN 0.765 nan 8.190 nan 0.000 0.426 161 P HA 0.416 nan 4.420 nan 0.000 0.279 161 P C -0.606 176.648 177.300 -0.078 0.000 1.239 161 P CA -0.297 62.745 63.100 -0.098 0.000 0.789 161 P CB 1.346 33.005 31.700 -0.069 0.000 0.933 162 I N 3.436 123.972 120.570 -0.057 0.000 2.519 162 I HA 0.300 4.470 4.170 0.001 0.000 0.287 162 I C 0.780 176.891 176.117 -0.010 0.000 1.047 162 I CA -0.300 60.977 61.300 -0.040 0.000 1.381 162 I CB 0.684 38.679 38.000 -0.008 0.000 1.417 162 I HN 0.421 nan 8.210 nan 0.000 0.540 163 M N 5.289 124.890 119.600 0.002 0.000 2.190 163 M HA 0.243 4.723 4.480 0.001 0.000 0.312 163 M C 0.011 176.334 176.300 0.039 0.000 0.990 163 M CA -0.618 54.695 55.300 0.022 0.000 0.927 163 M CB 1.425 34.042 32.600 0.028 0.000 1.571 163 M HN 0.492 nan 8.290 nan 0.000 0.427 164 E N 2.924 123.155 120.200 0.052 0.000 2.568 164 E HA -0.103 4.247 4.350 0.001 0.000 0.262 164 E C 0.094 176.758 176.600 0.106 0.000 0.961 164 E CA 0.565 57.013 56.400 0.081 0.000 0.945 164 E CB 0.648 30.393 29.700 0.075 0.000 0.924 164 E HN 0.836 nan 8.360 nan 0.000 0.467 165 N N 2.821 121.599 118.700 0.129 0.000 2.060 165 N HA -0.219 4.522 4.740 0.001 0.000 0.195 165 N C 1.296 176.834 175.510 0.046 0.000 1.028 165 N CA 1.868 54.963 53.050 0.074 0.000 0.861 165 N CB -0.360 38.151 38.487 0.040 0.000 1.029 165 N HN 0.513 nan 8.380 nan 0.000 0.428 166 H N -0.356 118.726 119.070 0.020 0.000 2.389 166 H HA 0.065 4.621 4.556 0.001 0.000 0.299 166 H C 1.729 177.076 175.328 0.031 0.000 1.081 166 H CA 0.754 56.817 56.048 0.024 0.000 1.345 166 H CB -0.110 29.665 29.762 0.022 0.000 1.393 166 H HN 0.175 nan 8.280 nan 0.000 0.520 167 I N -0.298 120.367 120.570 0.158 0.000 2.315 167 I HA -0.267 3.904 4.170 0.001 0.000 0.248 167 I C 2.661 178.832 176.117 0.090 0.000 1.117 167 I CA 0.752 62.112 61.300 0.099 0.000 1.404 167 I CB -1.127 36.918 38.000 0.074 0.000 1.071 167 I HN 0.409 nan 8.210 nan 0.000 0.419 168 c N 1.209 119.860 118.600 0.085 0.000 2.462 168 c HA -0.219 4.351 4.570 0.001 0.000 0.278 168 c C 2.713 176.884 174.090 0.134 0.000 1.253 168 c CA 1.569 57.958 56.329 0.099 0.000 1.713 168 c CB -0.957 41.578 42.510 0.042 0.000 2.049 168 c HN 0.572 nan 8.230 nan 0.000 0.477 169 D N 0.362 120.797 120.400 0.059 0.000 2.133 169 D HA -0.117 4.523 4.640 0.001 0.000 0.195 169 D C 2.166 178.533 176.300 0.111 0.000 0.997 169 D CA 2.060 56.092 54.000 0.054 0.000 0.840 169 D CB -0.172 40.612 40.800 -0.027 0.000 0.947 169 D HN 0.555 nan 8.370 nan 0.000 0.452 170 A N 0.122 122.998 122.820 0.094 0.000 1.930 170 A HA -0.137 4.183 4.320 0.001 0.000 0.217 170 A C 2.138 179.776 177.584 0.090 0.000 1.175 170 A CA 1.128 53.216 52.037 0.085 0.000 0.627 170 A CB -0.394 18.648 19.000 0.070 0.000 0.815 170 A HN 0.046 nan 8.150 nan 0.000 0.443 171 K N -1.062 119.401 120.400 0.104 0.000 2.063 171 K HA -0.137 4.183 4.320 0.001 0.000 0.208 171 K C 1.724 178.351 176.600 0.044 0.000 1.048 171 K CA 1.434 57.760 56.287 0.064 0.000 0.928 171 K CB -0.545 31.993 32.500 0.064 0.000 0.713 171 K HN 0.635 nan 8.250 nan 0.000 0.442 172 Y N 1.047 121.357 120.300 0.016 0.000 2.144 172 Y HA -0.122 4.429 4.550 0.001 0.000 0.272 172 Y C 0.829 176.750 175.900 0.035 0.000 1.092 172 Y CA 0.642 58.762 58.100 0.033 0.000 1.080 172 Y CB -0.374 38.120 38.460 0.056 0.000 1.003 172 Y HN -0.300 nan 8.280 nan 0.000 0.477 173 V N 1.963 121.885 119.914 0.015 0.000 3.825 173 V HA -0.318 3.802 4.120 0.001 0.000 0.521 173 V C 0.055 176.154 176.094 0.009 0.000 0.682 173 V CA 0.102 62.408 62.300 0.009 0.000 2.054 173 V CB -0.667 31.162 31.823 0.010 0.000 2.452 173 V HN 0.328 nan 8.190 nan 0.000 0.514 174 R N 4.279 124.778 120.500 -0.003 0.000 2.401 174 R HA 0.382 4.722 4.340 0.001 0.000 0.299 174 R C 0.992 177.286 176.300 -0.010 0.000 1.064 174 R CA -0.160 55.931 56.100 -0.015 0.000 1.000 174 R CB 0.585 30.865 30.300 -0.034 0.000 0.973 174 R HN 0.721 nan 8.270 nan 0.000 0.438 175 I N 2.739 123.310 120.570 0.002 0.000 2.947 175 I HA 0.023 4.193 4.170 0.001 0.000 0.263 175 I C 0.554 176.678 176.117 0.012 0.000 1.130 175 I CA 0.281 61.594 61.300 0.021 0.000 1.448 175 I CB 0.300 38.346 38.000 0.077 0.000 1.222 175 I HN 0.415 nan 8.210 nan 0.000 0.453 176 I N 2.573 123.121 120.570 -0.037 0.000 2.325 176 I HA 0.233 4.404 4.170 0.001 0.000 0.291 176 I C 0.375 176.447 176.117 -0.075 0.000 1.019 176 I CA 0.062 61.323 61.300 -0.065 0.000 1.302 176 I CB 0.633 38.552 38.000 -0.136 0.000 1.401 176 I HN 0.133 nan 8.210 nan 0.000 0.485 177 R N 3.622 124.089 120.500 -0.055 0.000 2.553 177 R HA 0.204 4.544 4.340 0.001 0.000 0.263 177 R C 0.573 176.802 176.300 -0.119 0.000 1.066 177 R CA -0.666 55.381 56.100 -0.089 0.000 1.135 177 R CB 0.856 31.103 30.300 -0.088 0.000 1.148 177 R HN 0.416 nan 8.270 nan 0.000 0.558 178 D N 0.603 120.924 120.400 -0.132 0.000 2.264 178 D HA -0.142 4.498 4.640 0.001 0.000 0.208 178 D C 0.811 176.958 176.300 -0.254 0.000 0.966 178 D CA 1.201 55.135 54.000 -0.111 0.000 0.864 178 D CB -0.042 40.760 40.800 0.002 0.000 0.933 178 D HN 0.534 nan 8.370 nan 0.000 0.499 179 D N -0.672 119.411 120.400 -0.529 0.000 2.328 179 D HA -0.053 4.588 4.640 0.001 0.000 0.226 179 D C 0.550 176.731 176.300 -0.199 0.000 1.066 179 D CA 0.056 53.613 54.000 -0.738 0.000 0.861 179 D CB -0.052 40.064 40.800 -1.139 0.000 0.912 179 D HN 0.176 nan 8.370 nan 0.000 0.521 180 M N 0.093 119.628 119.600 -0.109 0.000 2.762 180 M HA 0.560 5.040 4.480 0.001 0.000 0.306 180 M C -0.782 175.515 176.300 -0.007 0.000 1.223 180 M CA -1.127 54.160 55.300 -0.021 0.000 0.896 180 M CB 2.942 35.530 32.600 -0.020 0.000 1.684 180 M HN -0.099 nan 8.290 nan 0.000 0.491 181 L N -0.055 121.174 121.223 0.010 0.000 2.466 181 L HA 0.648 4.989 4.340 0.001 0.000 0.258 181 L C -1.942 174.940 176.870 0.019 0.000 0.973 181 L CA -0.434 54.415 54.840 0.015 0.000 0.826 181 L CB 2.095 44.159 42.059 0.008 0.000 1.372 181 L HN 0.840 nan 8.230 nan 0.000 0.409 182 c N 3.617 122.214 118.600 -0.005 0.000 2.379 182 c HA 1.002 5.572 4.570 0.001 0.000 0.323 182 c C 0.092 174.174 174.090 -0.012 0.000 1.262 182 c CA -0.421 55.912 56.329 0.007 0.000 1.581 182 c CB 0.534 43.036 42.510 -0.013 0.000 2.221 182 c HN 0.904 nan 8.230 nan 0.000 0.497 183 A N 2.345 125.185 122.820 0.033 0.000 2.589 183 A HA 0.991 5.311 4.320 0.001 0.000 0.296 183 A C -0.363 177.243 177.584 0.035 0.000 1.062 183 A CA 0.385 52.398 52.037 -0.040 0.000 0.686 183 A CB 1.186 20.035 19.000 -0.251 0.000 1.282 183 A HN 2.545 nan 8.150 nan 0.000 0.404 184 G N 0.813 109.601 108.800 -0.021 0.000 2.497 184 G HA2 0.465 4.425 3.960 0.001 0.000 0.686 184 G HA3 0.465 4.425 3.960 0.001 0.000 0.686 184 G C -1.022 173.868 174.900 -0.016 0.000 1.288 184 G CA 0.125 45.217 45.100 -0.014 0.000 0.899 184 G HN 2.407 nan 8.290 nan 0.000 0.608 185 N N -2.792 115.894 118.700 -0.023 0.000 3.418 185 N HA 0.661 5.401 4.740 0.001 0.000 0.316 185 N C 1.086 176.583 175.510 -0.022 0.000 1.601 185 N CA 0.370 53.406 53.050 -0.023 0.000 0.805 185 N CB 0.503 38.973 38.487 -0.029 0.000 1.873 185 N HN 1.326 nan 8.380 nan 0.000 0.615 186 S N -1.933 113.754 115.700 -0.023 0.000 2.603 186 S HA -0.027 4.443 4.470 0.001 0.000 0.229 186 S C 0.622 175.213 174.600 -0.015 0.000 0.972 186 S CA 0.686 58.874 58.200 -0.020 0.000 0.935 186 S CB -0.556 62.631 63.200 -0.021 0.000 0.769 186 S HN 0.585 nan 8.310 nan 0.000 0.536 187 Q N -0.311 119.478 119.800 -0.018 0.000 2.342 187 Q HA 0.302 4.642 4.340 0.001 0.000 0.261 187 Q C -0.290 175.699 176.000 -0.019 0.000 0.841 187 Q CA 0.097 55.891 55.803 -0.016 0.000 0.969 187 Q CB 0.795 29.522 28.738 -0.018 0.000 1.136 187 Q HN 0.436 nan 8.270 nan 0.000 0.528 188 R N 0.467 120.951 120.500 -0.028 0.000 2.532 188 R HA 0.503 4.843 4.340 0.001 0.000 0.297 188 R C -1.459 174.827 176.300 -0.024 0.000 0.984 188 R CA -0.469 55.609 56.100 -0.036 0.000 0.884 188 R CB 1.768 32.024 30.300 -0.073 0.000 1.182 188 R HN -0.129 nan 8.270 nan 0.000 0.442 189 D N 0.151 120.546 120.400 -0.009 0.000 2.755 189 D HA 0.204 4.844 4.640 0.001 0.000 0.277 189 D C -0.891 175.423 176.300 0.023 0.000 1.261 189 D CA -0.293 53.715 54.000 0.014 0.000 0.759 189 D CB 1.672 42.477 40.800 0.010 0.000 1.279 189 D HN 0.411 nan 8.370 nan 0.000 0.420 190 S N -0.448 115.275 115.700 0.037 0.000 2.694 190 S HA 0.852 5.322 4.470 0.001 0.000 0.278 190 S C 0.039 174.642 174.600 0.005 0.000 1.152 190 S CA -0.436 57.777 58.200 0.021 0.000 1.010 190 S CB 1.676 64.888 63.200 0.019 0.000 1.104 190 S HN 0.804 nan 8.310 nan 0.000 0.547 191 c N -0.496 118.116 118.600 0.020 0.000 3.211 191 c HA 0.498 5.068 4.570 0.001 0.000 0.350 191 c C -1.045 173.088 174.090 0.071 0.000 1.413 191 c CA -0.838 55.514 56.329 0.038 0.000 1.203 191 c CB 0.552 43.091 42.510 0.048 0.000 1.506 191 c HN 1.197 nan 8.230 nan 0.000 0.448 192 K N 0.807 121.258 120.400 0.085 0.000 2.543 192 K HA 0.314 4.634 4.320 0.001 0.000 0.279 192 K C 1.137 177.828 176.600 0.153 0.000 1.001 192 K CA 2.034 58.389 56.287 0.114 0.000 1.088 192 K CB -0.248 32.317 32.500 0.107 0.000 0.863 192 K HN 1.852 nan 8.250 nan 0.000 0.488 193 G N 3.686 112.594 108.800 0.180 0.000 2.234 193 G HA2 -0.211 3.749 3.960 0.001 0.000 0.235 193 G HA3 -0.211 3.749 3.960 0.001 0.000 0.235 193 G C 0.472 175.557 174.900 0.308 0.000 0.997 193 G CA 0.292 45.555 45.100 0.271 0.000 0.623 193 G HN 0.760 nan 8.290 nan 0.000 0.514 194 D N 0.931 121.441 120.400 0.184 0.000 2.346 194 D HA 0.214 4.854 4.640 0.001 0.000 0.206 194 D C 1.383 177.733 176.300 0.084 0.000 1.001 194 D CA 0.659 54.739 54.000 0.133 0.000 0.871 194 D CB 0.136 40.976 40.800 0.068 0.000 0.943 194 D HN 0.341 nan 8.370 nan 0.000 0.518 195 S N -0.464 115.286 115.700 0.083 0.000 2.561 195 S HA 0.230 4.700 4.470 0.001 0.000 0.294 195 S C 1.559 176.140 174.600 -0.033 0.000 1.294 195 S CA 0.988 59.221 58.200 0.055 0.000 1.055 195 S CB 0.686 63.985 63.200 0.165 0.000 0.819 195 S HN 0.492 nan 8.310 nan 0.000 0.503 196 G N 2.230 110.995 108.800 -0.058 0.000 2.212 196 G HA2 -0.217 3.744 3.960 0.001 0.000 0.266 196 G HA3 -0.217 3.744 3.960 0.001 0.000 0.266 196 G C 0.447 175.345 174.900 -0.003 0.000 0.978 196 G CA 0.142 45.199 45.100 -0.070 0.000 0.632 196 G HN 1.136 nan 8.290 nan 0.000 0.537 197 G N 0.543 109.359 108.800 0.025 0.000 2.599 197 G HA2 0.621 4.581 3.960 0.001 0.000 0.264 197 G HA3 0.621 4.581 3.960 0.001 0.000 0.264 197 G C -2.042 172.891 174.900 0.055 0.000 1.200 197 G CA -0.309 44.821 45.100 0.048 0.000 0.896 197 G HN 0.360 nan 8.290 nan 0.000 0.536 198 P HA 0.337 nan 4.420 nan 0.000 0.290 198 P C -1.121 176.162 177.300 -0.029 0.000 1.275 198 P CA -0.620 62.487 63.100 0.012 0.000 0.841 198 P CB 2.078 33.783 31.700 0.007 0.000 1.042 199 L N 5.027 126.208 121.223 -0.071 0.000 2.319 199 L HA 0.476 4.817 4.340 0.001 0.000 0.281 199 L C -0.740 176.016 176.870 -0.191 0.000 1.005 199 L CA -0.792 53.927 54.840 -0.202 0.000 0.828 199 L CB 1.172 42.937 42.059 -0.489 0.000 1.227 199 L HN 0.235 nan 8.230 nan 0.000 0.415 200 V N 1.965 121.829 119.914 -0.083 0.000 2.715 200 V HA 0.783 4.903 4.120 0.001 0.000 0.310 200 V C -0.364 175.933 176.094 0.338 0.000 1.054 200 V CA -0.602 61.746 62.300 0.080 0.000 0.928 200 V CB 1.257 33.184 31.823 0.174 0.000 1.007 200 V HN 0.875 nan 8.190 nan 0.000 0.437 201 c N 3.413 122.244 118.600 0.384 0.000 2.561 201 c HA 0.776 5.347 4.570 0.001 0.000 0.319 201 c C -0.123 174.248 174.090 0.468 0.000 1.198 201 c CA -0.634 55.980 56.329 0.476 0.000 1.665 201 c CB 1.448 44.159 42.510 0.334 0.000 2.258 201 c HN 1.037 nan 8.230 nan 0.000 0.493 202 K N 1.595 122.097 120.400 0.170 0.000 2.248 202 K HA 0.636 4.956 4.320 0.001 0.000 0.281 202 K C -1.231 175.330 176.600 -0.066 0.000 1.054 202 K CA -0.073 56.024 56.287 -0.316 0.000 0.903 202 K CB 0.422 32.510 32.500 -0.686 0.000 1.077 202 K HN 0.506 nan 8.250 nan 0.000 0.474 203 V N 5.742 125.620 119.914 -0.059 0.000 2.380 203 V HA 0.270 4.390 4.120 0.001 0.000 0.286 203 V C -0.588 175.468 176.094 -0.063 0.000 1.015 203 V CA -1.034 61.250 62.300 -0.028 0.000 0.834 203 V CB 1.064 32.887 31.823 -0.001 0.000 1.009 203 V HN 0.977 nan 8.190 nan 0.000 0.428 204 N N 4.162 122.822 118.700 -0.065 0.000 2.714 204 N HA -0.212 4.529 4.740 0.001 0.000 0.253 204 N C 1.261 176.724 175.510 -0.079 0.000 1.024 204 N CA 1.559 54.572 53.050 -0.061 0.000 0.726 204 N CB -0.896 37.564 38.487 -0.044 0.000 0.908 204 N HN 1.522 nan 8.380 nan 0.000 0.542 205 G N -2.292 106.431 108.800 -0.127 0.000 2.212 205 G HA2 -0.330 3.630 3.960 0.001 0.000 0.266 205 G HA3 -0.330 3.630 3.960 0.001 0.000 0.266 205 G C 0.209 174.993 174.900 -0.192 0.000 0.978 205 G CA 0.943 45.949 45.100 -0.157 0.000 0.632 205 G HN 0.575 nan 8.290 nan 0.000 0.537 206 T N 0.030 114.486 114.554 -0.163 0.000 2.823 206 T HA 0.504 4.855 4.350 0.001 0.000 0.279 206 T C -0.330 174.315 174.700 -0.092 0.000 0.998 206 T CA -0.413 61.635 62.100 -0.087 0.000 0.994 206 T CB 1.254 70.130 68.868 0.013 0.000 0.960 206 T HN 0.303 nan 8.240 nan 0.000 0.448 207 W N 2.923 124.321 121.300 0.163 0.000 2.287 207 W HA 0.584 5.245 4.660 0.000 0.000 0.313 207 W C -0.335 176.218 176.519 0.057 0.000 1.267 207 W CA -0.706 56.741 57.345 0.170 0.000 1.201 207 W CB 0.495 30.136 29.460 0.302 0.000 1.196 207 W HN 0.279 nan 8.180 nan 0.000 0.536 208 L N 2.540 123.975 121.223 0.354 0.000 2.401 208 L HA 0.316 4.657 4.340 0.001 0.000 0.266 208 L C -0.218 176.724 176.870 0.119 0.000 0.991 208 L CA -1.235 53.741 54.840 0.227 0.000 0.818 208 L CB 2.088 44.363 42.059 0.360 0.000 1.321 208 L HN 0.326 nan 8.230 nan 0.000 0.413 209 Q N 1.468 121.264 119.800 -0.006 0.000 2.361 209 Q HA 0.350 4.690 4.340 0.001 0.000 0.250 209 Q C 0.431 176.354 176.000 -0.128 0.000 1.023 209 Q CA -0.024 55.714 55.803 -0.109 0.000 0.915 209 Q CB 1.624 30.273 28.738 -0.148 0.000 1.238 209 Q HN 0.844 nan 8.270 nan 0.000 0.451 210 A N 3.494 126.060 122.820 -0.424 0.000 1.935 210 A HA 0.299 4.619 4.320 0.001 0.000 0.214 210 A C 0.811 178.197 177.584 -0.331 0.000 1.178 210 A CA 1.123 52.685 52.037 -0.793 0.000 0.640 210 A CB 0.170 18.153 19.000 -1.695 0.000 0.825 210 A HN 0.738 nan 8.150 nan 0.000 0.447 211 G N -2.314 106.345 108.800 -0.234 0.000 2.708 211 G HA2 0.505 4.465 3.960 0.001 0.000 0.289 211 G HA3 0.505 4.465 3.960 0.001 0.000 0.289 211 G C -1.680 173.272 174.900 0.086 0.000 1.416 211 G CA -0.286 44.792 45.100 -0.036 0.000 0.829 211 G HN 0.314 nan 8.290 nan 0.000 0.480 212 V N 0.565 120.585 119.914 0.177 0.000 2.448 212 V HA 0.357 4.478 4.120 0.001 0.000 0.295 212 V C 0.344 176.523 176.094 0.141 0.000 1.025 212 V CA -0.749 61.634 62.300 0.138 0.000 0.859 212 V CB 1.581 33.447 31.823 0.072 0.000 0.988 212 V HN 0.612 nan 8.190 nan 0.000 0.431 213 V N 4.190 124.153 119.914 0.081 0.000 2.509 213 V HA 0.044 4.165 4.120 0.001 0.000 0.297 213 V C 1.129 177.161 176.094 -0.103 0.000 1.014 213 V CA 1.346 63.532 62.300 -0.190 0.000 1.127 213 V CB 0.775 32.540 31.823 -0.096 0.000 0.925 213 V HN 1.095 nan 8.190 nan 0.000 0.480 214 S N 5.143 120.731 115.700 -0.186 0.000 3.142 214 S HA 0.361 4.831 4.470 0.001 0.000 0.223 214 S C -0.003 174.724 174.600 0.212 0.000 0.939 214 S CA 0.124 58.399 58.200 0.124 0.000 0.826 214 S CB 0.500 63.814 63.200 0.190 0.000 0.823 214 S HN 0.880 nan 8.310 nan 0.000 0.612 215 W N -0.241 120.957 121.300 -0.170 0.000 2.826 215 W HA 0.631 5.292 4.660 0.001 0.000 0.410 215 W C -0.571 175.878 176.519 -0.117 0.000 1.128 215 W CA -0.468 56.791 57.345 -0.144 0.000 1.176 215 W CB 0.304 29.676 29.460 -0.147 0.000 1.475 215 W HN 0.630 nan 8.180 nan 0.000 0.588 216 G N 0.170 109.093 108.800 0.205 0.000 2.411 216 G HA2 0.324 4.285 3.960 0.001 0.000 0.295 216 G HA3 0.324 4.285 3.960 0.001 0.000 0.295 216 G C -2.069 173.018 174.900 0.313 0.000 1.542 216 G CA -0.864 44.284 45.100 0.080 0.000 0.814 216 G HN 0.728 nan 8.290 nan 0.000 0.557 220 c N 0.469 119.082 118.600 0.022 0.000 2.955 220 c HA 0.793 5.364 4.570 0.001 0.000 0.229 220 c C -0.095 173.999 174.090 0.007 0.000 1.842 220 c CA -0.217 56.123 56.329 0.017 0.000 1.539 220 c CB -1.089 41.437 42.510 0.027 0.000 2.869 220 c HN 0.783 nan 8.230 nan 0.000 0.503 221 Q N 0.782 120.567 119.800 -0.025 0.000 2.776 221 Q HA 0.178 4.518 4.340 0.001 0.000 0.248 221 Q C -3.066 172.896 176.000 -0.063 0.000 0.990 221 Q CA -0.734 55.045 55.803 -0.041 0.000 0.953 221 Q CB 1.477 30.187 28.738 -0.047 0.000 1.801 221 Q HN 0.044 nan 8.270 nan 0.000 0.448 222 P HA 0.039 nan 4.420 nan 0.000 0.262 222 P C -0.854 176.387 177.300 -0.099 0.000 1.182 222 P CA 0.652 63.715 63.100 -0.062 0.000 0.761 222 P CB 0.310 31.982 31.700 -0.046 0.000 0.795 223 N N 1.645 120.289 118.700 -0.093 0.000 2.714 223 N HA -0.196 4.544 4.740 0.001 0.000 0.250 223 N C -0.469 174.885 175.510 -0.260 0.000 1.117 223 N CA 0.872 53.847 53.050 -0.125 0.000 0.719 223 N CB -0.830 37.589 38.487 -0.114 0.000 1.081 223 N HN 0.498 nan 8.380 nan 0.000 0.557 224 R N -0.786 119.568 120.500 -0.243 0.000 2.653 224 R HA 0.294 4.634 4.340 0.001 0.000 0.269 224 R C -2.532 173.735 176.300 -0.056 0.000 1.603 224 R CA -1.273 54.584 56.100 -0.404 0.000 1.671 224 R CB 0.949 31.013 30.300 -0.395 0.000 1.300 224 R HN 0.079 nan 8.270 nan 0.000 0.668 225 P HA -0.039 nan 4.420 nan 0.000 0.269 225 P C 0.651 177.989 177.300 0.063 0.000 1.211 225 P CA 0.213 63.364 63.100 0.084 0.000 0.781 225 P CB 0.649 32.405 31.700 0.094 0.000 0.877 226 G N 1.486 110.298 108.800 0.020 0.000 2.483 226 G HA2 0.421 4.381 3.960 0.001 0.000 0.248 226 G HA3 0.421 4.381 3.960 0.001 0.000 0.248 226 G C -0.653 174.108 174.900 -0.231 0.000 1.248 226 G CA -0.295 44.734 45.100 -0.118 0.000 0.838 226 G HN 0.342 nan 8.290 nan 0.000 0.566 227 I N 1.415 121.597 120.570 -0.647 0.000 2.378 227 I HA 0.351 4.521 4.170 0.001 0.000 0.291 227 I C -0.868 174.859 176.117 -0.651 0.000 0.992 227 I CA -1.178 59.684 61.300 -0.732 0.000 1.154 227 I CB 0.929 37.969 38.000 -1.599 0.000 1.315 227 I HN 0.330 nan 8.210 nan 0.000 0.448 228 Y N 2.844 122.996 120.300 -0.247 0.000 2.549 228 Y HA 0.445 4.995 4.550 0.000 0.000 0.339 228 Y C 0.890 176.759 175.900 -0.052 0.000 1.053 228 Y CA -1.004 57.026 58.100 -0.117 0.000 1.105 228 Y CB 1.313 39.707 38.460 -0.109 0.000 1.258 228 Y HN 0.387 nan 8.280 nan 0.000 0.478 229 T N 2.656 117.296 114.554 0.144 0.000 2.794 229 T HA 0.219 4.569 4.350 0.001 0.000 0.296 229 T C 0.066 174.863 174.700 0.162 0.000 0.949 229 T CA -0.647 61.537 62.100 0.141 0.000 1.101 229 T CB 0.102 69.038 68.868 0.113 0.000 0.905 229 T HN 0.390 nan 8.240 nan 0.000 0.516 230 R N 3.578 124.169 120.500 0.152 0.000 2.288 230 R HA 0.185 4.525 4.340 0.001 0.000 0.330 230 R C 0.969 177.411 176.300 0.236 0.000 1.069 230 R CA -0.242 55.946 56.100 0.147 0.000 0.941 230 R CB 0.102 30.465 30.300 0.105 0.000 0.998 230 R HN 0.506 nan 8.270 nan 0.000 0.452 231 V N 3.376 123.414 119.914 0.206 0.000 2.343 231 V HA -0.262 3.858 4.120 0.001 0.000 0.247 231 V C 2.367 178.605 176.094 0.240 0.000 1.051 231 V CA 2.357 64.803 62.300 0.242 0.000 1.036 231 V CB -0.629 31.292 31.823 0.163 0.000 0.654 231 V HN 0.981 nan 8.190 nan 0.000 0.451 232 T N -2.035 112.646 114.554 0.212 0.000 2.849 232 T HA -0.317 4.033 4.350 0.001 0.000 0.270 232 T C 1.806 176.568 174.700 0.103 0.000 1.066 232 T CA 1.905 64.099 62.100 0.156 0.000 1.130 232 T CB -0.646 68.316 68.868 0.157 0.000 0.864 232 T HN 0.520 nan 8.240 nan 0.000 0.481 233 Y N 1.078 121.341 120.300 -0.061 0.000 2.439 233 Y HA 0.101 4.652 4.550 0.001 0.000 0.292 233 Y C 0.794 176.423 175.900 -0.451 0.000 1.130 233 Y CA 0.307 58.235 58.100 -0.288 0.000 1.254 233 Y CB -0.006 38.199 38.460 -0.425 0.000 1.000 233 Y HN 0.278 nan 8.280 nan 0.000 0.554 234 Y N -0.784 119.670 120.300 0.257 0.000 2.720 234 Y HA 0.209 4.759 4.550 0.001 0.000 0.277 234 Y C 1.252 177.269 175.900 0.196 0.000 1.144 234 Y CA -0.442 57.818 58.100 0.266 0.000 1.221 234 Y CB -0.219 38.431 38.460 0.317 0.000 1.163 234 Y HN 0.017 nan 8.280 nan 0.000 0.537 235 L N -0.570 120.716 121.223 0.105 0.000 2.056 235 L HA -0.180 4.161 4.340 0.001 0.000 0.207 235 L C 1.670 178.387 176.870 -0.256 0.000 1.078 235 L CA 1.264 56.008 54.840 -0.161 0.000 0.749 235 L CB -0.139 41.800 42.059 -0.199 0.000 0.901 235 L HN 0.182 nan 8.230 nan 0.000 0.433 236 D N -0.733 119.651 120.400 -0.027 0.000 2.117 236 D HA -0.240 4.400 4.640 0.001 0.000 0.197 236 D C 1.721 178.108 176.300 0.144 0.000 0.987 236 D CA 1.128 55.160 54.000 0.052 0.000 0.829 236 D CB -0.252 40.584 40.800 0.061 0.000 0.961 236 D HN 0.398 nan 8.370 nan 0.000 0.460 237 W N 1.561 122.915 121.300 0.089 0.000 2.355 237 W HA -0.089 4.571 4.660 0.001 0.000 0.309 237 W C 2.117 178.749 176.519 0.188 0.000 1.206 237 W CA 1.082 58.530 57.345 0.172 0.000 1.284 237 W CB -0.467 29.189 29.460 0.326 0.000 1.145 237 W HN -0.125 nan 8.180 nan 0.000 0.502 238 I N -0.524 120.157 120.570 0.184 0.000 2.226 238 I HA -0.362 3.808 4.170 0.001 0.000 0.245 238 I C 2.053 178.086 176.117 -0.142 0.000 1.100 238 I CA 1.838 63.086 61.300 -0.087 0.000 1.374 238 I CB -0.869 37.136 38.000 0.010 0.000 1.057 238 I HN 0.047 nan 8.210 nan 0.000 0.413 239 H N -1.738 117.285 119.070 -0.080 0.000 2.561 239 H HA -0.170 4.386 4.556 0.001 0.000 0.278 239 H C 1.797 177.010 175.328 -0.193 0.000 1.014 239 H CA 0.393 56.362 56.048 -0.131 0.000 1.211 239 H CB -0.030 29.700 29.762 -0.053 0.000 1.365 239 H HN 0.364 nan 8.280 nan 0.000 0.594 240 H N -0.688 118.212 119.070 -0.282 0.000 2.547 240 H HA -0.064 4.492 4.556 0.001 0.000 0.272 240 H C 0.667 175.526 175.328 -0.782 0.000 0.989 240 H CA 1.095 56.829 56.048 -0.523 0.000 1.214 240 H CB 0.239 29.600 29.762 -0.669 0.000 1.389 240 H HN 0.362 nan 8.280 nan 0.000 0.577 241 Y N -1.939 118.021 120.300 -0.566 0.000 2.701 241 Y HA 0.265 4.816 4.550 0.001 0.000 0.275 241 Y C 0.540 175.840 175.900 -1.001 0.000 1.133 241 Y CA -0.067 57.560 58.100 -0.788 0.000 1.241 241 Y CB 0.762 38.643 38.460 -0.964 0.000 1.389 241 Y HN -0.147 nan 8.280 nan 0.000 0.486 242 V N 3.766 123.188 119.914 -0.820 0.000 2.406 242 V HA 0.269 4.389 4.120 0.001 0.000 0.272 242 V C -2.299 173.522 176.094 -0.454 0.000 1.043 242 V CA -2.178 59.562 62.300 -0.933 0.000 0.915 242 V CB 0.739 32.117 31.823 -0.741 0.000 0.988 242 V HN -0.038 nan 8.190 nan 0.000 0.466 243 P HA 0.114 nan 4.420 nan 0.000 0.264 243 P C -0.253 176.997 177.300 -0.084 0.000 1.193 243 P CA 0.149 63.138 63.100 -0.186 0.000 0.763 243 P CB 0.588 32.234 31.700 -0.089 0.000 0.810 244 K N 0.000 120.331 120.400 -0.115 0.000 2.780 244 K HA 0.000 4.320 4.320 0.001 0.000 0.191 244 K CA 0.000 56.217 56.287 -0.116 0.000 0.838 244 K CB 0.000 32.320 32.500 -0.300 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543