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 2fs8_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS 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 0.000 176.129 176.117 0.020 0.000 1.063 16 I CA 0.000 61.304 61.300 0.007 0.000 1.566 16 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 17 V N 3.879 123.802 119.914 0.016 0.000 2.427 17 V HA 0.708 4.828 4.120 0.000 0.000 0.286 17 V C 1.150 177.250 176.094 0.009 0.000 1.034 17 V CA 0.374 62.684 62.300 0.016 0.000 0.893 17 V CB 1.284 33.115 31.823 0.013 0.000 0.982 17 V HN 1.143 nan 8.190 nan 0.000 0.452 18 G N 3.266 112.075 108.800 0.014 0.000 2.160 18 G HA2 -0.144 3.816 3.960 0.000 0.000 0.251 18 G HA3 -0.144 3.816 3.960 0.000 0.000 0.251 18 G C 0.463 175.375 174.900 0.019 0.000 1.008 18 G CA 0.365 45.472 45.100 0.011 0.000 0.724 18 G HN 1.321 nan 8.290 nan 0.000 0.514 19 G N -1.562 107.257 108.800 0.032 0.000 2.890 19 G HA2 0.729 4.689 3.960 0.000 0.000 0.189 19 G HA3 0.729 4.689 3.960 0.000 0.000 0.189 19 G C -0.272 174.674 174.900 0.075 0.000 1.342 19 G CA -0.058 45.078 45.100 0.060 0.000 1.026 19 G HN 0.583 nan 8.290 nan 0.000 0.579 20 Q N -1.310 118.549 119.800 0.098 0.000 2.482 20 Q HA 0.287 4.627 4.340 0.000 0.000 0.286 20 Q C -1.298 174.742 176.000 0.068 0.000 1.007 20 Q CA -0.696 55.158 55.803 0.085 0.000 0.801 20 Q CB 2.813 31.616 28.738 0.107 0.000 1.455 20 Q HN 0.639 nan 8.270 nan 0.000 0.398 21 E N 0.613 120.840 120.200 0.044 0.000 2.414 21 E HA 0.312 4.662 4.350 0.000 0.000 0.263 21 E C -1.050 175.558 176.600 0.014 0.000 1.000 21 E CA -0.093 56.316 56.400 0.014 0.000 0.914 21 E CB 0.682 30.390 29.700 0.014 0.000 0.948 21 E HN 0.550 nan 8.360 nan 0.000 0.444 22 A N 5.626 128.445 122.820 -0.002 0.000 2.354 22 A HA 0.400 4.720 4.320 0.000 0.000 0.269 22 A C -2.311 175.208 177.584 -0.108 0.000 1.109 22 A CA -1.498 50.538 52.037 -0.001 0.000 0.800 22 A CB 0.381 19.463 19.000 0.136 0.000 1.045 22 A HN 0.523 nan 8.150 nan 0.000 0.489 23 P HA 0.031 nan 4.420 nan 0.000 0.266 23 P C 0.531 177.686 177.300 -0.241 0.000 1.195 23 P CA -0.253 62.726 63.100 -0.202 0.000 0.768 23 P CB 0.481 32.022 31.700 -0.265 0.000 0.838 24 R N 1.289 121.701 120.500 -0.147 0.000 2.303 24 R HA -0.087 4.253 4.340 0.000 0.000 0.225 24 R C 1.001 177.166 176.300 -0.225 0.000 1.114 24 R CA 1.474 57.507 56.100 -0.112 0.000 1.007 24 R CB -1.776 28.536 30.300 0.019 0.000 0.861 24 R HN 0.520 nan 8.270 nan 0.000 0.471 25 S N -0.853 114.666 115.700 -0.302 0.000 2.568 25 S HA 0.237 4.707 4.470 0.000 0.000 0.232 25 S C 0.261 174.507 174.600 -0.591 0.000 0.975 25 S CA -0.661 57.315 58.200 -0.374 0.000 0.949 25 S CB 0.424 63.480 63.200 -0.240 0.000 0.829 25 S HN 0.027 nan 8.310 nan 0.000 0.479 26 K N 0.940 120.865 120.400 -0.793 0.000 2.156 26 K HA 0.285 4.605 4.320 0.000 0.000 0.254 26 K C -0.860 174.964 176.600 -1.293 0.000 0.950 26 K CA -0.681 54.785 56.287 -1.369 0.000 0.849 26 K CB 0.884 32.220 32.500 -1.939 0.000 1.100 26 K HN 0.533 nan 8.250 nan 0.000 0.434 27 W N 1.106 121.721 121.300 -1.141 0.000 5.324 27 W HA -0.113 4.547 4.660 0.000 0.000 0.404 27 W C -1.553 174.140 176.519 -1.376 0.000 1.566 27 W CA -0.660 55.740 57.345 -1.574 0.000 0.927 27 W CB -1.734 27.137 29.460 -0.981 0.000 2.757 27 W HN 0.525 nan 8.180 nan 0.000 1.382 28 P HA -0.169 nan 4.420 nan 0.000 0.231 28 P C 1.042 178.094 177.300 -0.414 0.000 1.158 28 P CA 2.088 64.758 63.100 -0.716 0.000 0.763 28 P CB -0.240 31.003 31.700 -0.762 0.000 0.805 29 W N -1.106 120.082 121.300 -0.186 0.000 3.107 29 W HA 0.414 5.075 4.660 0.000 0.000 0.293 29 W C 0.604 177.109 176.519 -0.024 0.000 1.239 29 W CA -0.575 56.714 57.345 -0.093 0.000 1.653 29 W CB -1.362 28.056 29.460 -0.070 0.000 1.068 29 W HN -0.208 nan 8.180 nan 0.000 0.615 30 Q N 2.380 122.174 119.800 -0.009 0.000 2.315 30 Q HA 0.296 4.636 4.340 0.000 0.000 0.289 30 Q C -0.748 175.353 176.000 0.168 0.000 1.044 30 Q CA 0.473 56.315 55.803 0.065 0.000 0.920 30 Q CB 0.899 29.547 28.738 -0.151 0.000 1.214 30 Q HN 0.138 nan 8.270 nan 0.000 0.392 31 V N 2.740 122.792 119.914 0.228 0.000 3.040 31 V HA 0.645 4.765 4.120 0.000 0.000 0.312 31 V C -0.990 175.293 176.094 0.315 0.000 1.115 31 V CA -0.712 61.724 62.300 0.227 0.000 0.998 31 V CB 2.486 34.387 31.823 0.130 0.000 1.042 31 V HN 0.801 nan 8.190 nan 0.000 0.433 32 S N 2.509 118.303 115.700 0.156 0.000 2.519 32 S HA 0.690 5.160 4.470 0.000 0.000 0.309 32 S C -1.283 173.231 174.600 -0.143 0.000 1.100 32 S CA -0.484 57.745 58.200 0.048 0.000 1.059 32 S CB 0.912 63.961 63.200 -0.251 0.000 1.008 32 S HN 0.435 nan 8.310 nan 0.000 0.478 33 L N 5.620 126.605 121.223 -0.396 0.000 2.281 33 L HA 0.573 4.913 4.340 0.000 0.000 0.285 33 L C 0.423 177.053 176.870 -0.400 0.000 1.074 33 L CA 0.180 54.696 54.840 -0.540 0.000 0.817 33 L CB 0.721 42.133 42.059 -1.078 0.000 1.168 33 L HN 0.585 nan 8.230 nan 0.000 0.434 34 R N 2.553 123.137 120.500 0.139 0.000 2.589 34 R HA 0.684 5.024 4.340 0.000 0.000 0.293 34 R C -0.960 175.796 176.300 0.761 0.000 0.963 34 R CA -0.805 55.576 56.100 0.467 0.000 0.905 34 R CB 2.184 32.717 30.300 0.389 0.000 1.144 34 R HN 0.343 nan 8.270 nan 0.000 0.459 35 V N 2.529 122.796 119.914 0.587 0.000 2.604 35 V HA 0.265 4.385 4.120 0.000 0.000 0.305 35 V C -0.705 175.327 176.094 -0.104 0.000 1.043 35 V CA -0.875 61.550 62.300 0.207 0.000 0.888 35 V CB 1.549 33.215 31.823 -0.262 0.000 0.995 35 V HN 0.842 nan 8.190 nan 0.000 0.429 36 H N 6.596 125.301 119.070 -0.608 0.000 3.026 36 H HA 0.277 4.833 4.556 0.000 0.000 0.289 36 H C -0.117 174.790 175.328 -0.701 0.000 1.022 36 H CA 0.449 55.721 56.048 -1.293 0.000 1.477 36 H CB -0.133 28.918 29.762 -1.187 0.000 1.510 36 H HN 0.766 nan 8.280 nan 0.000 0.535 37 Y N 2.081 122.217 120.300 -0.273 0.000 3.103 37 Y HA -0.169 4.381 4.550 0.000 0.000 0.349 37 Y C -0.308 175.499 175.900 -0.155 0.000 1.277 37 Y CA -0.875 57.125 58.100 -0.167 0.000 1.493 37 Y CB 0.103 38.508 38.460 -0.092 0.000 1.290 37 Y HN 0.626 nan 8.280 nan 0.000 0.651 38 W N 5.328 126.699 121.300 0.120 0.000 2.518 38 W HA 0.169 4.829 4.660 0.000 0.000 0.439 38 W C 0.386 176.984 176.519 0.131 0.000 1.075 38 W CA -0.279 57.119 57.345 0.088 0.000 1.646 38 W CB -0.076 29.486 29.460 0.171 0.000 1.721 38 W HN 0.515 nan 8.180 nan 0.000 0.386 39 M N 2.984 122.554 119.600 -0.049 0.000 2.235 39 M HA 0.171 4.651 4.480 0.000 0.000 0.351 39 M C 0.306 176.809 176.300 0.338 0.000 1.178 39 M CA -0.549 54.789 55.300 0.064 0.000 1.143 39 M CB 0.600 32.946 32.600 -0.425 0.000 1.530 39 M HN 0.411 nan 8.290 nan 0.000 0.461 40 H N 4.297 123.532 119.070 0.275 0.000 2.803 40 H HA 0.196 4.752 4.556 0.000 0.000 0.330 40 H C -0.348 175.089 175.328 0.182 0.000 1.057 40 H CA 0.382 56.484 56.048 0.090 0.000 1.458 40 H CB 0.414 30.090 29.762 -0.143 0.000 1.470 40 H HN 0.630 nan 8.280 nan 0.000 0.560 41 F N 0.999 120.748 119.950 -0.335 0.000 2.831 41 F HA 0.446 4.973 4.527 0.000 0.000 0.334 41 F C -0.491 175.142 175.800 -0.277 0.000 1.071 41 F CA -0.771 57.119 58.000 -0.184 0.000 1.172 41 F CB -0.093 38.850 39.000 -0.096 0.000 1.054 41 F HN 0.457 nan 8.300 nan 0.000 0.572 42 c N 0.247 118.163 118.600 -1.140 0.000 3.292 42 c HA 0.717 5.287 4.570 0.000 0.000 0.338 42 c C 0.619 174.347 174.090 -0.603 0.000 1.323 42 c CA -0.584 55.336 56.329 -0.683 0.000 1.232 42 c CB 1.147 43.318 42.510 -0.566 0.000 1.517 42 c HN 0.712 nan 8.230 nan 0.000 0.470 43 G N -0.184 108.521 108.800 -0.159 0.000 2.642 43 G HA2 0.843 4.803 3.960 0.000 0.000 0.291 43 G HA3 0.843 4.803 3.960 0.000 0.000 0.291 43 G C -0.194 174.685 174.900 -0.035 0.000 1.345 43 G CA 0.191 45.315 45.100 0.040 0.000 1.043 43 G HN 1.574 nan 8.290 nan 0.000 0.528 44 G N -1.786 107.044 108.800 0.050 0.000 2.441 44 G HA2 0.626 4.586 3.960 0.000 0.000 0.294 44 G HA3 0.626 4.586 3.960 0.000 0.000 0.294 44 G C -1.007 173.959 174.900 0.110 0.000 1.393 44 G CA 0.413 45.541 45.100 0.046 0.000 0.796 44 G HN 1.612 nan 8.290 nan 0.000 0.494 45 S N -1.156 114.614 115.700 0.117 0.000 2.540 45 S HA 0.641 5.111 4.470 0.000 0.000 0.275 45 S C -1.264 173.430 174.600 0.157 0.000 1.123 45 S CA -0.685 57.616 58.200 0.167 0.000 0.907 45 S CB 1.949 65.206 63.200 0.095 0.000 1.081 45 S HN 1.280 nan 8.310 nan 0.000 0.476 46 L N 3.901 125.246 121.223 0.204 0.000 2.295 46 L HA 0.499 4.839 4.340 0.000 0.000 0.288 46 L C 0.655 177.628 176.870 0.172 0.000 1.079 46 L CA -0.332 54.622 54.840 0.191 0.000 0.830 46 L CB 0.128 42.303 42.059 0.194 0.000 1.200 46 L HN 0.843 nan 8.230 nan 0.000 0.438 47 I N 0.951 121.634 120.570 0.188 0.000 3.956 47 I HA 0.372 4.542 4.170 0.000 0.000 0.333 47 I C -0.061 176.216 176.117 0.267 0.000 1.302 47 I CA -0.254 61.145 61.300 0.166 0.000 1.122 47 I CB -0.096 37.984 38.000 0.133 0.000 1.013 47 I HN 0.677 nan 8.210 nan 0.000 0.405 48 H N -0.181 119.009 119.070 0.200 0.000 3.094 48 H HA 0.317 4.873 4.556 0.000 0.000 0.346 48 H C -2.629 172.833 175.328 0.223 0.000 1.238 48 H CA -0.953 55.230 56.048 0.225 0.000 1.209 48 H CB 1.815 31.752 29.762 0.290 0.000 1.911 48 H HN -0.348 nan 8.280 nan 0.000 0.540 49 P HA -0.206 nan 4.420 nan 0.000 0.218 49 P C 0.503 177.848 177.300 0.074 0.000 1.147 49 P CA 1.642 64.682 63.100 -0.099 0.000 0.827 49 P CB 0.253 31.823 31.700 -0.217 0.000 0.778 50 Q N -3.508 116.491 119.800 0.332 0.000 2.118 50 Q HA 0.128 4.468 4.340 0.000 0.000 0.219 50 Q C -0.954 174.972 176.000 -0.124 0.000 0.794 50 Q CA -0.248 55.638 55.803 0.140 0.000 1.035 50 Q CB 0.453 29.259 28.738 0.112 0.000 1.177 50 Q HN 0.118 nan 8.270 nan 0.000 0.478 51 W N -0.158 121.274 121.300 0.220 0.000 2.915 51 W HA 0.564 5.224 4.660 0.000 0.000 0.337 51 W C -1.013 175.566 176.519 0.099 0.000 1.102 51 W CA -0.667 56.750 57.345 0.120 0.000 1.224 51 W CB 1.625 31.133 29.460 0.080 0.000 1.416 51 W HN -0.324 nan 8.180 nan 0.000 0.503 52 V N 4.516 124.596 119.914 0.277 0.000 2.444 52 V HA 0.366 4.486 4.120 0.000 0.000 0.294 52 V C -0.672 175.535 176.094 0.188 0.000 1.022 52 V CA -1.028 61.383 62.300 0.185 0.000 0.850 52 V CB 1.281 33.160 31.823 0.093 0.000 0.992 52 V HN 0.384 nan 8.190 nan 0.000 0.426 53 L N 5.004 126.321 121.223 0.157 0.000 2.326 53 L HA 0.804 5.144 4.340 0.000 0.000 0.278 53 L C 0.156 177.072 176.870 0.076 0.000 1.092 53 L CA 1.299 56.218 54.840 0.130 0.000 0.810 53 L CB 1.538 43.663 42.059 0.111 0.000 1.153 53 L HN 0.873 nan 8.230 nan 0.000 0.439 54 T N 2.920 117.503 114.554 0.048 0.000 2.645 54 T HA 0.780 5.130 4.350 0.000 0.000 0.300 54 T C -1.513 173.142 174.700 -0.076 0.000 1.210 54 T CA -0.077 62.012 62.100 -0.019 0.000 1.034 54 T CB 1.027 69.867 68.868 -0.048 0.000 1.537 54 T HN 0.841 nan 8.240 nan 0.000 0.492 55 A N 0.655 123.382 122.820 -0.156 0.000 2.290 55 A HA 0.734 5.054 4.320 0.000 0.000 0.310 55 A C 1.422 178.773 177.584 -0.387 0.000 1.202 55 A CA 0.249 52.135 52.037 -0.251 0.000 0.837 55 A CB 0.443 19.283 19.000 -0.268 0.000 1.139 55 A HN 1.186 nan 8.150 nan 0.000 0.509 56 A N 1.631 124.134 122.820 -0.528 0.000 1.940 56 A HA -0.195 4.125 4.320 0.000 0.000 0.219 56 A C 1.796 178.941 177.584 -0.732 0.000 1.176 56 A CA 1.877 53.474 52.037 -0.733 0.000 0.631 56 A CB -1.019 17.242 19.000 -1.232 0.000 0.814 56 A HN 1.117 nan 8.150 nan 0.000 0.446 57 H N -1.777 116.882 119.070 -0.685 0.000 2.561 57 H HA -0.047 4.509 4.556 0.000 0.000 0.278 57 H C 1.676 176.997 175.328 -0.012 0.000 1.014 57 H CA 1.279 57.249 56.048 -0.131 0.000 1.211 57 H CB -0.690 29.135 29.762 0.105 0.000 1.365 57 H HN 0.435 nan 8.280 nan 0.000 0.594 58 c N 1.259 119.576 118.600 -0.470 0.000 2.464 58 c HA 0.150 4.720 4.570 0.000 0.000 0.278 58 c C 1.480 175.614 174.090 0.073 0.000 1.375 58 c CA 0.334 56.575 56.329 -0.146 0.000 1.761 58 c CB -0.365 42.059 42.510 -0.144 0.000 1.944 58 c HN 0.550 nan 8.230 nan 0.000 0.509 59 V N -1.946 117.964 119.914 -0.006 0.000 3.126 59 V HA 0.515 4.635 4.120 0.000 0.000 0.314 59 V C -0.647 175.463 176.094 0.026 0.000 1.138 59 V CA -0.901 61.416 62.300 0.029 0.000 1.034 59 V CB 0.863 32.717 31.823 0.053 0.000 1.075 59 V HN 0.072 nan 8.190 nan 0.000 0.442 60 D N 0.802 121.203 120.400 0.002 0.000 2.982 60 D HA -0.094 4.546 4.640 0.000 0.000 0.222 60 D C 0.901 177.216 176.300 0.026 0.000 1.124 60 D CA 0.476 54.482 54.000 0.011 0.000 0.810 60 D CB 0.601 41.406 40.800 0.007 0.000 1.152 60 D HN 0.538 nan 8.370 nan 0.000 0.538 61 L N 4.960 126.198 121.223 0.025 0.000 2.079 61 L HA -0.154 4.186 4.340 0.000 0.000 0.210 61 L C 2.635 179.538 176.870 0.055 0.000 1.081 61 L CA 2.087 56.947 54.840 0.032 0.000 0.752 61 L CB -1.087 40.977 42.059 0.010 0.000 0.896 61 L HN 0.633 nan 8.230 nan 0.000 0.433 62 A N -0.602 122.246 122.820 0.047 0.000 2.084 62 A HA -0.133 4.187 4.320 0.000 0.000 0.221 62 A C 2.256 179.935 177.584 0.157 0.000 1.161 62 A CA 1.743 53.818 52.037 0.063 0.000 0.653 62 A CB -0.733 18.282 19.000 0.025 0.000 0.802 62 A HN 0.393 nan 8.150 nan 0.000 0.457 63 A N -1.951 120.965 122.820 0.161 0.000 2.345 63 A HA 0.539 4.859 4.320 0.000 0.000 0.225 63 A C 0.401 178.250 177.584 0.442 0.000 1.243 63 A CA -0.044 52.143 52.037 0.250 0.000 0.875 63 A CB -0.181 18.867 19.000 0.080 0.000 0.929 63 A HN 0.503 nan 8.150 nan 0.000 0.502 64 L N 0.108 121.531 121.223 0.333 0.000 2.346 64 L HA 0.759 5.099 4.340 0.000 0.000 0.274 64 L C -0.700 176.238 176.870 0.114 0.000 1.007 64 L CA -0.409 54.612 54.840 0.301 0.000 0.818 64 L CB 1.395 43.560 42.059 0.177 0.000 1.284 64 L HN 0.121 nan 8.230 nan 0.000 0.424 65 R N 2.701 123.234 120.500 0.055 0.000 2.799 65 R HA 0.745 5.085 4.340 0.000 0.000 0.270 65 R C -1.703 174.549 176.300 -0.080 0.000 1.010 65 R CA -0.809 55.174 56.100 -0.196 0.000 0.916 65 R CB 2.065 31.992 30.300 -0.623 0.000 1.228 65 R HN 0.428 nan 8.270 nan 0.000 0.469 66 V N 1.671 121.515 119.914 -0.117 0.000 2.604 66 V HA 0.383 4.503 4.120 0.000 0.000 0.305 66 V C -0.626 175.416 176.094 -0.086 0.000 1.043 66 V CA -0.758 61.494 62.300 -0.079 0.000 0.888 66 V CB 1.973 33.762 31.823 -0.057 0.000 0.995 66 V HN 0.565 nan 8.190 nan 0.000 0.429 67 Q N 3.791 123.550 119.800 -0.069 0.000 2.331 67 Q HA 0.652 4.992 4.340 0.000 0.000 0.267 67 Q C -1.274 174.720 176.000 -0.010 0.000 1.006 67 Q CA -0.267 55.496 55.803 -0.066 0.000 0.818 67 Q CB 1.667 30.334 28.738 -0.118 0.000 1.276 67 Q HN 0.682 nan 8.270 nan 0.000 0.450 68 L N 1.915 123.146 121.223 0.014 0.000 2.469 68 L HA 0.543 4.883 4.340 0.000 0.000 0.253 68 L C 0.281 177.217 176.870 0.110 0.000 1.143 68 L CA -1.347 53.533 54.840 0.066 0.000 0.804 68 L CB 0.348 42.441 42.059 0.058 0.000 1.214 68 L HN 0.673 nan 8.230 nan 0.000 0.476 69 R N 1.681 122.261 120.500 0.133 0.000 3.097 69 R HA -0.172 4.168 4.340 0.000 0.000 0.253 69 R C -0.780 175.645 176.300 0.207 0.000 0.766 69 R CA 0.988 57.181 56.100 0.155 0.000 1.062 69 R CB -0.456 29.878 30.300 0.056 0.000 0.935 69 R HN 0.558 nan 8.270 nan 0.000 0.388 70 E N 2.903 123.274 120.200 0.286 0.000 2.263 70 E HA 0.075 4.425 4.350 0.000 0.000 0.268 70 E C -0.194 176.592 176.600 0.310 0.000 0.884 70 E CA -0.791 55.754 56.400 0.241 0.000 0.766 70 E CB 1.564 31.326 29.700 0.103 0.000 1.196 70 E HN 0.575 nan 8.360 nan 0.000 0.416 71 Q N 0.987 120.913 119.800 0.210 0.000 2.084 71 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 71 Q C -0.145 175.821 176.000 -0.057 0.000 0.978 71 Q CA 1.588 57.429 55.803 0.062 0.000 0.844 71 Q CB 0.017 28.797 28.738 0.069 0.000 0.898 71 Q HN 0.488 nan 8.270 nan 0.000 0.426 72 H N -1.145 118.105 119.070 0.301 0.000 2.823 72 H HA 0.351 4.907 4.556 0.000 0.000 0.332 72 H C -0.555 174.872 175.328 0.164 0.000 0.980 72 H CA -0.575 55.652 56.048 0.297 0.000 1.286 72 H CB 1.093 31.011 29.762 0.261 0.000 1.541 72 H HN -0.002 nan 8.280 nan 0.000 0.521 73 L N 3.222 124.444 121.223 -0.000 0.000 2.554 73 L HA -0.222 4.118 4.340 0.000 0.000 0.293 73 L C 0.390 177.138 176.870 -0.204 0.000 1.252 73 L CA 0.696 55.200 54.840 -0.561 0.000 0.862 73 L CB 0.017 41.298 42.059 -1.296 0.000 1.113 73 L HN 0.917 nan 8.230 nan 0.000 0.510 74 Y N -0.704 119.591 120.300 -0.009 0.000 4.543 74 Y HA -0.394 4.156 4.550 0.000 0.000 0.303 74 Y C 0.546 176.562 175.900 0.193 0.000 1.054 74 Y CA 1.262 59.412 58.100 0.082 0.000 1.902 74 Y CB -2.332 36.164 38.460 0.060 0.000 1.052 74 Y HN 0.542 nan 8.280 nan 0.000 0.448 80 D N 1.787 122.197 120.400 0.015 0.000 2.455 80 D HA 0.126 4.766 4.640 0.000 0.000 0.241 80 D C 0.257 176.544 176.300 -0.021 0.000 1.138 80 D CA 0.818 54.823 54.000 0.008 0.000 0.877 80 D CB 0.644 41.487 40.800 0.071 0.000 1.187 80 D HN 0.080 nan 8.370 nan 0.000 0.451 81 Q N 1.865 121.637 119.800 -0.046 0.000 3.825 81 Q HA 0.204 4.544 4.340 0.000 0.000 0.218 81 Q C -0.655 175.292 176.000 -0.089 0.000 0.882 81 Q CA -0.332 55.435 55.803 -0.060 0.000 0.766 81 Q CB 0.743 29.450 28.738 -0.052 0.000 1.497 81 Q HN 0.333 nan 8.270 nan 0.000 0.428 82 L N 1.851 122.994 121.223 -0.132 0.000 2.525 82 L HA 0.172 4.512 4.340 0.000 0.000 0.278 82 L C -0.079 176.677 176.870 -0.191 0.000 1.218 82 L CA 0.479 55.195 54.840 -0.207 0.000 0.878 82 L CB 0.075 41.904 42.059 -0.384 0.000 1.127 82 L HN 0.335 nan 8.230 nan 0.000 0.492 83 L N 5.126 126.244 121.223 -0.175 0.000 2.341 83 L HA 0.518 4.858 4.340 0.000 0.000 0.278 83 L C -2.112 174.662 176.870 -0.160 0.000 1.005 83 L CA -2.007 52.749 54.840 -0.140 0.000 0.818 83 L CB 1.984 43.986 42.059 -0.095 0.000 1.259 83 L HN 0.403 nan 8.230 nan 0.000 0.418 84 P HA 0.144 nan 4.420 nan 0.000 0.274 84 P C -0.901 176.334 177.300 -0.108 0.000 1.237 84 P CA -0.311 62.709 63.100 -0.132 0.000 0.793 84 P CB 1.704 33.339 31.700 -0.108 0.000 0.977 85 V N 1.831 121.692 119.914 -0.089 0.000 2.417 85 V HA 0.117 4.237 4.120 0.000 0.000 0.291 85 V C 1.696 177.735 176.094 -0.091 0.000 1.024 85 V CA 0.051 62.295 62.300 -0.093 0.000 0.861 85 V CB 1.059 32.848 31.823 -0.058 0.000 0.985 85 V HN 0.720 nan 8.190 nan 0.000 0.436 86 S N 4.069 119.691 115.700 -0.129 0.000 2.446 86 S HA 0.166 4.636 4.470 0.000 0.000 0.225 86 S C 0.760 175.303 174.600 -0.095 0.000 1.016 86 S CA 0.123 58.257 58.200 -0.109 0.000 0.943 86 S CB 0.275 63.395 63.200 -0.133 0.000 0.786 86 S HN 0.712 nan 8.310 nan 0.000 0.508 87 R N -0.475 119.950 120.500 -0.125 0.000 2.629 87 R HA 0.579 4.919 4.340 0.000 0.000 0.266 87 R C -2.269 173.993 176.300 -0.064 0.000 1.051 87 R CA -0.699 55.353 56.100 -0.080 0.000 0.895 87 R CB 1.213 31.471 30.300 -0.070 0.000 1.246 87 R HN 0.269 nan 8.270 nan 0.000 0.459 88 I N 5.221 125.781 120.570 -0.017 0.000 2.382 88 I HA 0.365 4.535 4.170 0.000 0.000 0.286 88 I C -0.396 175.734 176.117 0.022 0.000 1.002 88 I CA -0.620 60.688 61.300 0.012 0.000 1.135 88 I CB 1.724 39.740 38.000 0.026 0.000 1.288 88 I HN 0.424 nan 8.210 nan 0.000 0.448 89 I N 7.346 127.937 120.570 0.034 0.000 2.359 89 I HA 0.309 4.479 4.170 0.000 0.000 0.284 89 I C -0.456 175.763 176.117 0.170 0.000 1.018 89 I CA -0.691 60.619 61.300 0.016 0.000 1.173 89 I CB 1.355 39.196 38.000 -0.264 0.000 1.326 89 I HN 0.177 nan 8.210 nan 0.000 0.462 90 V N 5.435 125.438 119.914 0.147 0.000 2.394 90 V HA 0.184 4.304 4.120 0.000 0.000 0.282 90 V C 0.530 176.705 176.094 0.136 0.000 1.031 90 V CA -0.708 61.659 62.300 0.112 0.000 0.881 90 V CB 1.172 33.043 31.823 0.080 0.000 0.982 90 V HN 0.593 nan 8.190 nan 0.000 0.451 91 H N 8.901 127.849 119.070 -0.203 0.000 3.167 91 H HA -0.010 4.546 4.556 0.000 0.000 0.306 91 H C -1.330 173.957 175.328 -0.068 0.000 0.965 91 H CA -0.799 54.994 56.048 -0.425 0.000 1.408 91 H CB 1.487 30.721 29.762 -0.880 0.000 1.406 91 H HN 0.430 nan 8.280 nan 0.000 0.576 92 P HA -0.138 nan 4.420 nan 0.000 0.222 92 P C 0.653 178.105 177.300 0.252 0.000 1.147 92 P CA 1.213 64.427 63.100 0.190 0.000 0.790 92 P CB 0.300 32.079 31.700 0.132 0.000 0.780 93 Q N -1.619 118.428 119.800 0.413 0.000 2.403 93 Q HA 0.073 4.413 4.340 0.000 0.000 0.203 93 Q C 0.405 176.480 176.000 0.125 0.000 0.932 93 Q CA -0.242 55.689 55.803 0.213 0.000 0.945 93 Q CB -0.225 28.616 28.738 0.171 0.000 1.045 93 Q HN 0.245 nan 8.270 nan 0.000 0.511 94 F N -0.158 119.796 119.950 0.007 0.000 2.412 94 F HA 0.107 4.634 4.527 0.000 0.000 0.348 94 F C 0.238 176.085 175.800 0.077 0.000 1.102 94 F CA -0.254 57.727 58.000 -0.032 0.000 1.196 94 F CB 0.606 39.553 39.000 -0.089 0.000 1.144 94 F HN -0.084 nan 8.300 nan 0.000 0.541 95 Y N 2.692 122.267 120.300 -1.209 0.000 2.965 95 Y HA 0.230 4.780 4.550 0.000 0.000 0.242 95 Y C -0.066 175.042 175.900 -1.319 0.000 1.078 95 Y CA 0.884 58.386 58.100 -0.998 0.000 1.288 95 Y CB 0.190 38.382 38.460 -0.447 0.000 1.459 95 Y HN 0.599 nan 8.280 nan 0.000 0.438 96 T N -1.698 112.124 114.554 -1.220 0.000 2.916 96 T HA 0.641 4.991 4.350 0.000 0.000 0.305 96 T C 0.776 175.286 174.700 -0.317 0.000 1.119 96 T CA -0.302 61.350 62.100 -0.747 0.000 1.008 96 T CB 1.582 70.142 68.868 -0.514 0.000 1.129 96 T HN 0.260 nan 8.240 nan 0.000 0.480 97 A N 1.067 123.817 122.820 -0.116 0.000 1.940 97 A HA -0.078 4.243 4.320 0.000 0.000 0.219 97 A C 2.114 179.354 177.584 -0.573 0.000 1.176 97 A CA 1.711 53.662 52.037 -0.144 0.000 0.631 97 A CB -0.994 17.858 19.000 -0.247 0.000 0.814 97 A HN 0.818 nan 8.150 nan 0.000 0.446 98 Q N -0.431 118.846 119.800 -0.872 0.000 2.291 98 Q HA 0.061 4.401 4.340 0.000 0.000 0.205 98 Q C 1.754 177.511 176.000 -0.405 0.000 0.970 98 Q CA 1.137 56.341 55.803 -0.999 0.000 0.876 98 Q CB -0.322 27.886 28.738 -0.884 0.000 0.935 98 Q HN 0.785 nan 8.270 nan 0.000 0.455 99 I N -1.309 119.094 120.570 -0.279 0.000 2.400 99 I HA 0.083 4.253 4.170 0.000 0.000 0.248 99 I C 1.103 177.176 176.117 -0.074 0.000 1.109 99 I CA 0.795 62.007 61.300 -0.147 0.000 1.425 99 I CB 0.079 38.000 38.000 -0.132 0.000 1.094 99 I HN 0.294 nan 8.210 nan 0.000 0.425 100 G N -0.680 108.098 108.800 -0.037 0.000 2.331 100 G HA2 0.255 4.215 3.960 0.000 0.000 0.402 100 G HA3 0.255 4.215 3.960 0.000 0.000 0.402 100 G C 0.086 175.016 174.900 0.049 0.000 1.275 100 G CA -0.385 44.730 45.100 0.025 0.000 1.003 100 G HN 0.810 nan 8.290 nan 0.000 0.500 101 A N -1.176 121.610 122.820 -0.058 0.000 2.822 101 A HA -0.089 4.231 4.320 0.000 0.000 0.287 101 A C 0.676 178.049 177.584 -0.351 0.000 1.479 101 A CA 2.059 53.847 52.037 -0.414 0.000 0.779 101 A CB -1.610 17.095 19.000 -0.491 0.000 1.022 101 A HN 2.201 nan 8.150 nan 0.000 0.532 102 D N 0.016 120.301 120.400 -0.190 0.000 2.688 102 D HA 0.495 5.135 4.640 0.000 0.000 0.228 102 D C -0.130 175.952 176.300 -0.362 0.000 1.116 102 D CA 0.481 54.310 54.000 -0.285 0.000 1.023 102 D CB -0.417 40.393 40.800 0.017 0.000 1.100 102 D HN 0.663 nan 8.370 nan 0.000 0.487 103 I N 0.469 120.737 120.570 -0.504 0.000 2.802 103 I HA 0.699 4.869 4.170 0.000 0.000 0.298 103 I C -1.600 174.320 176.117 -0.328 0.000 1.176 103 I CA -0.621 60.458 61.300 -0.370 0.000 1.025 103 I CB 1.751 39.498 38.000 -0.422 0.000 1.243 103 I HN 0.188 nan 8.210 nan 0.000 0.424 104 A N 6.702 129.476 122.820 -0.077 0.000 2.602 104 A HA 0.860 5.180 4.320 0.000 0.000 0.290 104 A C -2.148 175.579 177.584 0.238 0.000 1.114 104 A CA -0.599 51.502 52.037 0.106 0.000 0.683 104 A CB 1.750 20.736 19.000 -0.023 0.000 1.281 104 A HN 0.610 nan 8.150 nan 0.000 0.416 105 L N 0.202 121.586 121.223 0.269 0.000 2.370 105 L HA 0.624 4.964 4.340 0.000 0.000 0.266 105 L C -1.198 175.795 176.870 0.204 0.000 1.002 105 L CA -0.516 54.478 54.840 0.257 0.000 0.818 105 L CB 2.010 44.206 42.059 0.228 0.000 1.325 105 L HN 0.583 nan 8.230 nan 0.000 0.418 106 L N 2.235 123.568 121.223 0.184 0.000 2.343 106 L HA 0.458 4.798 4.340 0.000 0.000 0.278 106 L C -0.362 176.382 176.870 -0.209 0.000 0.996 106 L CA -0.381 54.466 54.840 0.010 0.000 0.831 106 L CB 2.037 44.098 42.059 0.003 0.000 1.232 106 L HN 0.617 nan 8.230 nan 0.000 0.413 107 E N 4.093 123.980 120.200 -0.521 0.000 2.167 107 E HA 0.424 4.774 4.350 0.000 0.000 0.284 107 E C -0.850 175.415 176.600 -0.559 0.000 1.016 107 E CA -0.596 55.144 56.400 -1.101 0.000 0.817 107 E CB 1.064 29.965 29.700 -1.332 0.000 1.080 107 E HN 0.482 nan 8.360 nan 0.000 0.397 108 L N 3.791 124.728 121.223 -0.476 0.000 2.453 108 L HA 0.141 4.481 4.340 0.000 0.000 0.261 108 L C 1.458 178.194 176.870 -0.223 0.000 1.179 108 L CA 0.007 54.694 54.840 -0.254 0.000 0.813 108 L CB 0.624 42.584 42.059 -0.166 0.000 1.110 108 L HN 0.740 nan 8.230 nan 0.000 0.466 109 E N 0.131 120.243 120.200 -0.147 0.000 2.427 109 E HA -0.027 4.323 4.350 0.000 0.000 0.196 109 E C -0.299 176.252 176.600 -0.082 0.000 1.028 109 E CA 0.570 56.904 56.400 -0.110 0.000 0.864 109 E CB 0.476 30.125 29.700 -0.085 0.000 0.813 109 E HN 0.417 nan 8.360 nan 0.000 0.514 110 E N -0.191 119.962 120.200 -0.078 0.000 2.366 110 E HA 0.308 4.659 4.350 0.000 0.000 0.278 110 E C -2.724 173.855 176.600 -0.034 0.000 0.923 110 E CA -2.163 54.210 56.400 -0.045 0.000 0.761 110 E CB 1.911 31.589 29.700 -0.036 0.000 1.231 110 E HN -0.116 nan 8.360 nan 0.000 0.443 111 P HA 0.101 nan 4.420 nan 0.000 0.275 111 P C -0.327 176.975 177.300 0.003 0.000 1.227 111 P CA -0.479 62.627 63.100 0.011 0.000 0.781 111 P CB 0.660 32.378 31.700 0.029 0.000 0.906 112 V N 0.214 120.133 119.914 0.009 0.000 2.644 112 V HA 0.405 4.525 4.120 0.000 0.000 0.295 112 V C 0.194 176.299 176.094 0.020 0.000 1.053 112 V CA -0.720 61.589 62.300 0.014 0.000 0.987 112 V CB 0.783 32.623 31.823 0.027 0.000 1.006 112 V HN 0.237 nan 8.190 nan 0.000 0.472 113 K N 4.542 124.954 120.400 0.020 0.000 2.127 113 K HA 0.275 4.595 4.320 0.000 0.000 0.261 113 K C 0.117 176.742 176.600 0.042 0.000 1.129 113 K CA -0.144 56.157 56.287 0.023 0.000 0.993 113 K CB 0.335 32.844 32.500 0.015 0.000 1.410 113 K HN 0.953 nan 8.250 nan 0.000 0.380 114 V N 0.433 120.380 119.914 0.055 0.000 2.843 114 V HA 0.095 4.215 4.120 0.000 0.000 0.305 114 V C 0.578 176.726 176.094 0.089 0.000 1.120 114 V CA -0.252 62.105 62.300 0.095 0.000 1.254 114 V CB 0.253 32.143 31.823 0.111 0.000 0.901 114 V HN 0.759 nan 8.190 nan 0.000 0.503 115 S N 1.537 117.317 115.700 0.134 0.000 2.720 115 S HA 0.507 4.977 4.470 0.000 0.000 0.287 115 S C 0.859 175.564 174.600 0.174 0.000 1.168 115 S CA 0.030 58.298 58.200 0.114 0.000 0.832 115 S CB 1.194 64.456 63.200 0.103 0.000 1.166 115 S HN 1.274 nan 8.310 nan 0.000 0.493 116 S N -0.604 115.171 115.700 0.124 0.000 2.423 116 S HA -0.160 4.310 4.470 0.000 0.000 0.231 116 S C 1.469 176.186 174.600 0.194 0.000 1.014 116 S CA 1.401 59.675 58.200 0.125 0.000 0.965 116 S CB -0.783 62.452 63.200 0.059 0.000 0.785 116 S HN 0.791 nan 8.310 nan 0.000 0.495 117 H N -0.145 118.967 119.070 0.070 0.000 2.547 117 H HA 0.336 4.892 4.556 0.000 0.000 0.272 117 H C -0.458 174.859 175.328 -0.017 0.000 0.971 117 H CA 0.902 56.951 56.048 0.002 0.000 1.245 117 H CB 0.486 30.235 29.762 -0.021 0.000 1.440 117 H HN 0.216 nan 8.280 nan 0.000 0.540 118 V N 4.759 124.780 119.914 0.178 0.000 2.439 118 V HA 0.241 4.361 4.120 0.000 0.000 0.277 118 V C -0.662 175.525 176.094 0.156 0.000 1.008 118 V CA -0.708 61.652 62.300 0.099 0.000 0.846 118 V CB 1.169 33.082 31.823 0.149 0.000 1.031 118 V HN 0.497 nan 8.190 nan 0.000 0.441 119 H N 1.353 120.483 119.070 0.101 0.000 2.960 119 H HA 0.614 5.170 4.556 0.000 0.000 0.338 119 H C -0.098 175.372 175.328 0.238 0.000 1.261 119 H CA -0.263 55.868 56.048 0.138 0.000 1.136 119 H CB 1.743 31.577 29.762 0.120 0.000 1.875 119 H HN 0.481 nan 8.280 nan 0.000 0.550 120 T N -1.043 113.705 114.554 0.323 0.000 2.802 120 T HA 0.329 4.679 4.350 0.000 0.000 0.305 120 T C 0.299 175.159 174.700 0.268 0.000 1.053 120 T CA -0.455 61.800 62.100 0.258 0.000 1.058 120 T CB 0.998 69.979 68.868 0.189 0.000 0.988 120 T HN 0.428 nan 8.240 nan 0.000 0.539 121 V N 1.012 120.924 119.914 -0.003 0.000 2.850 121 V HA 0.575 4.696 4.120 0.000 0.000 0.315 121 V C 0.198 176.190 176.094 -0.170 0.000 1.064 121 V CA -0.605 61.430 62.300 -0.441 0.000 0.979 121 V CB 2.071 33.095 31.823 -1.331 0.000 1.039 121 V HN 1.225 nan 8.190 nan 0.000 0.452 122 T N 6.331 120.808 114.554 -0.129 0.000 2.882 122 T HA 0.486 4.836 4.350 0.000 0.000 0.287 122 T C -0.155 174.551 174.700 0.011 0.000 0.992 122 T CA -0.195 61.908 62.100 0.006 0.000 1.076 122 T CB 0.837 69.747 68.868 0.069 0.000 0.961 122 T HN 0.509 nan 8.240 nan 0.000 0.490 123 L N 5.077 126.339 121.223 0.065 0.000 2.395 123 L HA 0.373 4.713 4.340 0.000 0.000 0.269 123 L C -1.692 175.257 176.870 0.132 0.000 1.133 123 L CA -2.058 52.836 54.840 0.090 0.000 0.812 123 L CB 0.681 42.799 42.059 0.100 0.000 1.125 123 L HN 0.389 nan 8.230 nan 0.000 0.452 124 P HA 0.286 nan 4.420 nan 0.000 0.278 124 P C -2.676 174.700 177.300 0.127 0.000 1.238 124 P CA -1.824 61.391 63.100 0.191 0.000 0.794 124 P CB 0.521 32.452 31.700 0.385 0.000 0.955 125 P HA 0.032 nan 4.420 nan 0.000 0.269 125 P C 0.956 178.277 177.300 0.036 0.000 1.209 125 P CA 0.195 63.322 63.100 0.046 0.000 0.776 125 P CB 0.223 31.924 31.700 0.003 0.000 0.876 126 A N 2.525 125.373 122.820 0.046 0.000 1.986 126 A HA -0.225 4.095 4.320 0.000 0.000 0.220 126 A C 2.026 179.609 177.584 -0.003 0.000 1.171 126 A CA 2.510 54.567 52.037 0.033 0.000 0.640 126 A CB -1.558 17.459 19.000 0.028 0.000 0.811 126 A HN 0.617 nan 8.150 nan 0.000 0.451 127 S N -0.769 114.917 115.700 -0.023 0.000 2.470 127 S HA 0.052 4.522 4.470 0.000 0.000 0.225 127 S C 0.628 175.176 174.600 -0.086 0.000 1.006 127 S CA 0.293 58.466 58.200 -0.046 0.000 0.934 127 S CB -0.256 62.918 63.200 -0.044 0.000 0.778 127 S HN 0.583 nan 8.310 nan 0.000 0.517 128 E N 1.688 121.812 120.200 -0.127 0.000 2.452 128 E HA 0.157 4.507 4.350 0.000 0.000 0.261 128 E C -0.918 175.494 176.600 -0.312 0.000 0.987 128 E CA 0.519 56.752 56.400 -0.277 0.000 0.926 128 E CB 0.430 29.882 29.700 -0.413 0.000 0.934 128 E HN 0.216 nan 8.360 nan 0.000 0.452 129 T N 5.039 119.385 114.554 -0.346 0.000 3.068 129 T HA 0.221 4.571 4.350 0.000 0.000 0.364 129 T C -0.820 173.752 174.700 -0.214 0.000 1.161 129 T CA -0.578 61.404 62.100 -0.195 0.000 1.155 129 T CB -0.167 68.654 68.868 -0.079 0.000 1.060 129 T HN 0.259 nan 8.240 nan 0.000 0.513 130 F N 5.097 125.048 119.950 0.001 0.000 2.495 130 F HA 0.156 4.683 4.527 0.000 0.000 0.370 130 F C -1.141 174.654 175.800 -0.009 0.000 1.117 130 F CA -1.938 56.057 58.000 -0.007 0.000 1.060 130 F CB -0.389 38.604 39.000 -0.012 0.000 1.065 130 F HN 0.268 nan 8.300 nan 0.000 0.571 131 P HA -0.034 nan 4.420 nan 0.000 0.264 131 P C -2.506 174.832 177.300 0.063 0.000 1.183 131 P CA -1.108 62.024 63.100 0.053 0.000 0.763 131 P CB 0.036 31.748 31.700 0.020 0.000 0.807 132 P HA 0.011 nan 4.420 nan 0.000 0.260 132 P C 0.952 178.266 177.300 0.023 0.000 1.207 132 P CA 1.017 64.139 63.100 0.035 0.000 0.780 132 P CB -0.249 31.470 31.700 0.032 0.000 0.789 133 G N 2.747 111.556 108.800 0.015 0.000 2.229 133 G HA2 -0.211 3.749 3.960 0.000 0.000 0.189 133 G HA3 -0.211 3.749 3.960 0.000 0.000 0.189 133 G C 0.102 175.005 174.900 0.006 0.000 1.000 133 G CA -0.137 44.965 45.100 0.004 0.000 0.663 133 G HN 0.550 nan 8.290 nan 0.000 0.493 134 M N 2.245 121.861 119.600 0.026 0.000 2.250 134 M HA 0.415 4.895 4.480 0.000 0.000 0.337 134 M C -2.067 174.242 176.300 0.015 0.000 1.161 134 M CA -0.825 54.500 55.300 0.041 0.000 1.088 134 M CB 0.493 33.155 32.600 0.103 0.000 1.639 134 M HN -0.028 nan 8.290 nan 0.000 0.447 135 P HA 0.177 nan 4.420 nan 0.000 0.274 135 P C -1.326 176.012 177.300 0.064 0.000 1.291 135 P CA -0.279 62.832 63.100 0.018 0.000 0.815 135 P CB 0.048 31.797 31.700 0.081 0.000 0.897 136 c N 3.355 121.928 118.600 -0.046 0.000 2.779 136 c HA 0.636 5.206 4.570 0.000 0.000 0.314 136 c C -0.800 173.216 174.090 -0.122 0.000 1.231 136 c CA -0.475 55.881 56.329 0.046 0.000 1.652 136 c CB 1.203 43.669 42.510 -0.073 0.000 2.198 136 c HN 0.526 nan 8.230 nan 0.000 0.483 137 W N 0.255 121.592 121.300 0.062 0.000 2.819 137 W HA 0.695 5.355 4.660 0.000 0.000 0.337 137 W C -0.529 175.832 176.519 -0.263 0.000 1.077 137 W CA -0.610 56.682 57.345 -0.087 0.000 1.226 137 W CB 1.396 30.779 29.460 -0.128 0.000 1.419 137 W HN 0.457 nan 8.180 nan 0.000 0.502 138 V N 3.390 123.265 119.914 -0.065 0.000 2.604 138 V HA 0.828 4.948 4.120 0.000 0.000 0.305 138 V C -0.490 175.466 176.094 -0.230 0.000 1.043 138 V CA -0.457 61.770 62.300 -0.122 0.000 0.888 138 V CB 1.767 33.591 31.823 0.002 0.000 0.995 138 V HN 0.598 nan 8.190 nan 0.000 0.429 139 T N 2.589 116.946 114.554 -0.328 0.000 2.916 139 T HA 1.003 5.353 4.350 0.000 0.000 0.292 139 T C -0.116 174.371 174.700 -0.354 0.000 1.055 139 T CA -0.209 61.624 62.100 -0.445 0.000 1.009 139 T CB 1.774 70.168 68.868 -0.790 0.000 1.118 139 T HN 1.773 nan 8.240 nan 0.000 0.497 140 G N -0.331 108.188 108.800 -0.469 0.000 2.320 140 G HA2 0.338 4.298 3.960 0.000 0.000 0.297 140 G HA3 0.338 4.298 3.960 0.000 0.000 0.297 140 G C -1.356 173.238 174.900 -0.509 0.000 1.344 140 G CA -0.852 43.959 45.100 -0.482 0.000 0.851 140 G HN 0.681 nan 8.290 nan 0.000 0.567 141 W N 1.234 122.487 121.300 -0.078 0.000 2.926 141 W HA 0.426 5.086 4.660 0.000 0.000 0.419 141 W C 1.038 177.510 176.519 -0.077 0.000 0.993 141 W CA -0.214 57.048 57.345 -0.139 0.000 2.025 141 W CB 0.785 30.006 29.460 -0.398 0.000 1.152 141 W HN 0.823 nan 8.180 nan 0.000 0.659 142 G N 0.892 109.785 108.800 0.155 0.000 2.653 142 G HA2 0.063 4.024 3.960 0.000 0.000 0.265 142 G HA3 0.063 4.024 3.960 0.000 0.000 0.265 142 G C -0.106 174.872 174.900 0.130 0.000 1.237 142 G CA -0.354 44.840 45.100 0.156 0.000 0.946 142 G HN -0.149 nan 8.290 nan 0.000 0.522 143 D N -0.726 119.747 120.400 0.122 0.000 2.478 143 D HA 0.043 4.683 4.640 0.000 0.000 0.234 143 D C 1.668 178.018 176.300 0.083 0.000 1.154 143 D CA 0.077 54.142 54.000 0.108 0.000 0.874 143 D CB 1.519 42.376 40.800 0.095 0.000 1.198 143 D HN 0.221 nan 8.370 nan 0.000 0.455 144 V N -1.674 118.288 119.914 0.081 0.000 3.623 144 V HA 0.149 4.269 4.120 0.000 0.000 0.271 144 V C 0.457 176.579 176.094 0.048 0.000 1.248 144 V CA 0.561 62.897 62.300 0.062 0.000 1.156 144 V CB -0.119 31.743 31.823 0.064 0.000 0.870 144 V HN 0.431 nan 8.190 nan 0.000 0.453 145 D N -0.808 119.622 120.400 0.050 0.000 2.807 145 D HA 0.121 4.761 4.640 0.000 0.000 0.279 145 D C -1.248 175.078 176.300 0.043 0.000 1.247 145 D CA -0.626 53.397 54.000 0.039 0.000 0.749 145 D CB 1.066 41.886 40.800 0.033 0.000 1.264 145 D HN 0.085 nan 8.370 nan 0.000 0.421 146 N N 2.126 120.847 118.700 0.034 0.000 2.301 146 N HA 0.057 4.797 4.740 0.000 0.000 0.267 146 N C -0.321 175.213 175.510 0.041 0.000 1.304 146 N CA 1.116 54.187 53.050 0.036 0.000 0.851 146 N CB -0.059 38.444 38.487 0.026 0.000 1.070 146 N HN 0.419 nan 8.380 nan 0.000 0.483 150 R N 1.636 122.201 120.500 0.109 0.000 2.873 150 R HA 0.179 4.519 4.340 0.000 0.000 0.267 150 R C 0.609 177.010 176.300 0.169 0.000 1.009 150 R CA -0.548 55.642 56.100 0.151 0.000 1.152 150 R CB -0.185 30.224 30.300 0.181 0.000 1.047 150 R HN 0.645 nan 8.270 nan 0.000 0.470 151 L N 2.619 123.978 121.223 0.227 0.000 2.671 151 L HA 0.197 4.537 4.340 0.000 0.000 0.188 151 L C -1.023 176.023 176.870 0.293 0.000 1.165 151 L CA -0.633 54.356 54.840 0.250 0.000 0.926 151 L CB -0.733 41.513 42.059 0.312 0.000 1.664 151 L HN 0.554 nan 8.230 nan 0.000 0.512 152 P HA -0.219 nan 4.420 nan 0.000 0.274 152 P C -0.635 176.708 177.300 0.072 0.000 1.315 152 P CA 0.473 63.415 63.100 -0.263 0.000 0.750 152 P CB -1.077 30.492 31.700 -0.219 0.000 1.153 153 F N -2.950 117.134 119.950 0.224 0.000 2.807 153 F HA -0.135 4.392 4.527 0.000 0.000 0.297 153 F C -1.719 174.281 175.800 0.333 0.000 1.024 153 F CA -0.754 57.394 58.000 0.247 0.000 1.008 153 F CB -2.700 36.401 39.000 0.168 0.000 1.142 153 F HN 0.208 nan 8.300 nan 0.000 0.829 154 P HA 0.306 nan 4.420 nan 0.000 0.277 154 P C -0.101 177.291 177.300 0.153 0.000 1.240 154 P CA -0.525 62.663 63.100 0.147 0.000 0.798 154 P CB 1.753 33.475 31.700 0.036 0.000 0.979 155 L N 3.089 124.311 121.223 -0.003 0.000 2.418 155 L HA 0.166 4.506 4.340 0.000 0.000 0.274 155 L C 0.372 177.068 176.870 -0.290 0.000 1.135 155 L CA 0.646 55.196 54.840 -0.483 0.000 0.870 155 L CB -0.423 41.365 42.059 -0.452 0.000 1.154 155 L HN 0.237 nan 8.230 nan 0.000 0.462 156 K N 4.514 124.730 120.400 -0.307 0.000 2.132 156 K HA 0.508 4.828 4.320 0.000 0.000 0.241 156 K C -0.858 175.656 176.600 -0.142 0.000 1.000 156 K CA -0.691 55.516 56.287 -0.133 0.000 0.911 156 K CB 1.627 34.089 32.500 -0.063 0.000 1.093 156 K HN 0.803 nan 8.250 nan 0.000 0.460 157 Q N -1.244 118.557 119.800 0.002 0.000 2.482 157 Q HA 0.703 5.043 4.340 0.000 0.000 0.286 157 Q C -1.643 174.483 176.000 0.210 0.000 1.007 157 Q CA -1.056 54.792 55.803 0.075 0.000 0.801 157 Q CB 2.188 31.102 28.738 0.293 0.000 1.455 157 Q HN 0.294 nan 8.270 nan 0.000 0.398 158 V N 0.364 120.424 119.914 0.244 0.000 3.023 158 V HA 0.467 4.587 4.120 0.000 0.000 0.294 158 V C -1.877 174.021 176.094 -0.326 0.000 1.324 158 V CA -0.672 61.656 62.300 0.047 0.000 0.979 158 V CB 2.323 34.132 31.823 -0.023 0.000 1.093 158 V HN 0.854 nan 8.190 nan 0.000 0.434 159 K N 5.169 125.095 120.400 -0.790 0.000 2.267 159 K HA 0.681 5.001 4.320 0.000 0.000 0.282 159 K C -0.804 175.484 176.600 -0.521 0.000 1.078 159 K CA -0.372 55.224 56.287 -1.153 0.000 0.903 159 K CB 1.260 32.964 32.500 -1.328 0.000 1.111 159 K HN 0.894 nan 8.250 nan 0.000 0.475 160 V N 2.250 121.926 119.914 -0.396 0.000 2.513 160 V HA 0.626 4.746 4.120 0.000 0.000 0.299 160 V C -2.528 173.449 176.094 -0.194 0.000 1.035 160 V CA -2.506 59.661 62.300 -0.222 0.000 0.889 160 V CB 1.201 32.940 31.823 -0.141 0.000 0.988 160 V HN 0.730 nan 8.190 nan 0.000 0.440 161 P HA 0.434 nan 4.420 nan 0.000 0.287 161 P C -0.033 177.223 177.300 -0.074 0.000 1.294 161 P CA -0.263 62.779 63.100 -0.095 0.000 0.776 161 P CB 1.252 32.911 31.700 -0.069 0.000 0.889 162 I N 4.010 124.537 120.570 -0.071 0.000 2.813 162 I HA 0.090 4.260 4.170 0.000 0.000 0.287 162 I C 1.057 177.164 176.117 -0.016 0.000 1.196 162 I CA 0.541 61.807 61.300 -0.057 0.000 1.421 162 I CB 0.172 38.149 38.000 -0.039 0.000 1.365 162 I HN 0.221 nan 8.210 nan 0.000 0.591 163 M N 4.702 124.301 119.600 -0.002 0.000 2.518 163 M HA 0.293 4.773 4.480 0.000 0.000 0.300 163 M C -0.316 176.005 176.300 0.036 0.000 1.175 163 M CA -0.699 54.613 55.300 0.019 0.000 0.890 163 M CB 2.192 34.806 32.600 0.023 0.000 1.710 163 M HN 0.491 nan 8.290 nan 0.000 0.453 164 E N 1.371 121.600 120.200 0.048 0.000 2.452 164 E HA -0.050 4.301 4.350 0.000 0.000 0.261 164 E C 0.201 176.848 176.600 0.078 0.000 0.987 164 E CA 0.204 56.643 56.400 0.065 0.000 0.926 164 E CB 0.687 30.429 29.700 0.070 0.000 0.934 164 E HN 0.596 nan 8.360 nan 0.000 0.452 165 N N 2.315 121.062 118.700 0.079 0.000 2.061 165 N HA -0.249 4.491 4.740 0.000 0.000 0.193 165 N C 1.491 177.053 175.510 0.086 0.000 1.030 165 N CA 1.447 54.538 53.050 0.068 0.000 0.856 165 N CB -0.219 38.308 38.487 0.068 0.000 1.023 165 N HN 0.539 nan 8.380 nan 0.000 0.424 166 H N 0.204 119.292 119.070 0.029 0.000 2.321 166 H HA -0.010 4.546 4.556 0.000 0.000 0.300 166 H C 2.116 177.466 175.328 0.037 0.000 1.087 166 H CA 1.286 57.352 56.048 0.031 0.000 1.319 166 H CB -0.376 29.402 29.762 0.028 0.000 1.379 166 H HN 0.236 nan 8.280 nan 0.000 0.501 167 I N -0.125 120.576 120.570 0.219 0.000 2.493 167 I HA -0.273 3.898 4.170 0.000 0.000 0.254 167 I C 2.796 178.957 176.117 0.073 0.000 1.160 167 I CA 0.529 61.917 61.300 0.148 0.000 1.445 167 I CB -0.105 37.970 38.000 0.125 0.000 1.086 167 I HN 0.321 nan 8.210 nan 0.000 0.433 168 c N 0.188 118.828 118.600 0.067 0.000 2.466 168 c HA -0.145 4.425 4.570 0.000 0.000 0.278 168 c C 2.521 176.680 174.090 0.115 0.000 1.288 168 c CA 1.293 57.675 56.329 0.090 0.000 1.722 168 c CB -0.754 41.788 42.510 0.053 0.000 2.017 168 c HN 0.559 nan 8.230 nan 0.000 0.488 169 D N 0.648 121.058 120.400 0.016 0.000 2.123 169 D HA -0.104 4.536 4.640 0.000 0.000 0.196 169 D C 2.123 178.430 176.300 0.011 0.000 0.992 169 D CA 1.748 55.744 54.000 -0.008 0.000 0.833 169 D CB -0.098 40.646 40.800 -0.092 0.000 0.954 169 D HN 0.428 nan 8.370 nan 0.000 0.455 170 A N 0.448 123.229 122.820 -0.065 0.000 1.877 170 A HA -0.195 4.125 4.320 0.000 0.000 0.216 170 A C 2.154 179.753 177.584 0.025 0.000 1.186 170 A CA 1.597 53.605 52.037 -0.048 0.000 0.620 170 A CB -0.521 18.446 19.000 -0.055 0.000 0.822 170 A HN 0.194 nan 8.150 nan 0.000 0.443 171 K N -1.646 118.785 120.400 0.052 0.000 2.063 171 K HA -0.186 4.134 4.320 0.000 0.000 0.208 171 K C 1.848 178.441 176.600 -0.012 0.000 1.048 171 K CA 1.932 58.231 56.287 0.021 0.000 0.928 171 K CB -0.371 32.142 32.500 0.022 0.000 0.713 171 K HN 0.633 nan 8.250 nan 0.000 0.442 172 Y N 1.068 121.354 120.300 -0.022 0.000 2.113 172 Y HA -0.159 4.391 4.550 0.000 0.000 0.269 172 Y C 0.864 176.768 175.900 0.007 0.000 1.098 172 Y CA 0.825 58.924 58.100 -0.002 0.000 1.083 172 Y CB -0.207 38.261 38.460 0.013 0.000 0.997 172 Y HN -0.299 nan 8.280 nan 0.000 0.476 173 V N 2.329 122.249 119.914 0.010 0.000 3.790 173 V HA -0.295 3.825 4.120 0.000 0.000 0.528 173 V C -0.373 175.727 176.094 0.010 0.000 0.682 173 V CA -0.145 62.161 62.300 0.010 0.000 2.075 173 V CB -0.596 31.234 31.823 0.011 0.000 2.474 173 V HN 0.318 nan 8.190 nan 0.000 0.516 174 R N 5.435 125.940 120.500 0.009 0.000 2.401 174 R HA 0.398 4.739 4.340 0.000 0.000 0.299 174 R C 0.929 177.240 176.300 0.018 0.000 1.064 174 R CA -0.094 56.012 56.100 0.009 0.000 1.000 174 R CB 0.489 30.795 30.300 0.010 0.000 0.973 174 R HN 0.747 nan 8.270 nan 0.000 0.438 175 I N 1.209 121.797 120.570 0.029 0.000 3.136 175 I HA 0.005 4.175 4.170 0.000 0.000 0.262 175 I C 0.392 176.554 176.117 0.075 0.000 1.132 175 I CA 0.446 61.784 61.300 0.063 0.000 1.450 175 I CB 0.344 38.403 38.000 0.098 0.000 1.315 175 I HN 0.115 nan 8.210 nan 0.000 0.460 176 V N 3.989 123.895 119.914 -0.013 0.000 2.368 176 V HA 0.255 4.375 4.120 0.000 0.000 0.266 176 V C 0.314 176.409 176.094 0.001 0.000 1.045 176 V CA -0.416 61.856 62.300 -0.047 0.000 0.899 176 V CB 0.374 32.115 31.823 -0.136 0.000 1.006 176 V HN 0.233 nan 8.190 nan 0.000 0.470 177 R N 2.506 123.024 120.500 0.031 0.000 2.541 177 R HA 0.303 4.643 4.340 0.000 0.000 0.263 177 R C 0.591 176.884 176.300 -0.011 0.000 1.112 177 R CA -0.850 55.256 56.100 0.009 0.000 1.170 177 R CB 0.738 31.038 30.300 0.001 0.000 1.167 177 R HN 0.577 nan 8.270 nan 0.000 0.582 178 D N 1.193 121.584 120.400 -0.015 0.000 2.218 178 D HA -0.129 4.511 4.640 0.000 0.000 0.204 178 D C 0.730 176.969 176.300 -0.103 0.000 0.976 178 D CA 1.323 55.327 54.000 0.006 0.000 0.853 178 D CB -0.024 40.828 40.800 0.087 0.000 0.939 178 D HN 0.525 nan 8.370 nan 0.000 0.481 179 D N -0.465 119.711 120.400 -0.373 0.000 2.319 179 D HA -0.007 4.633 4.640 0.000 0.000 0.230 179 D C 0.675 176.864 176.300 -0.184 0.000 1.094 179 D CA 0.042 53.604 54.000 -0.730 0.000 0.856 179 D CB -0.109 40.000 40.800 -1.152 0.000 0.915 179 D HN 0.164 nan 8.370 nan 0.000 0.517 180 M N -0.033 119.532 119.600 -0.058 0.000 2.761 180 M HA 0.549 5.029 4.480 0.000 0.000 0.305 180 M C -1.116 175.203 176.300 0.032 0.000 1.235 180 M CA -1.364 53.949 55.300 0.022 0.000 0.850 180 M CB 2.646 35.265 32.600 0.030 0.000 1.744 180 M HN -0.051 nan 8.290 nan 0.000 0.480 181 L N 0.533 121.783 121.223 0.046 0.000 2.465 181 L HA 0.893 5.233 4.340 0.000 0.000 0.257 181 L C -1.424 175.482 176.870 0.061 0.000 0.988 181 L CA -0.983 53.881 54.840 0.040 0.000 0.827 181 L CB 1.484 43.561 42.059 0.030 0.000 1.397 181 L HN 1.002 nan 8.230 nan 0.000 0.410 182 c N 1.441 120.060 118.600 0.032 0.000 2.707 182 c HA 1.093 5.663 4.570 0.000 0.000 0.313 182 c C -0.131 173.980 174.090 0.035 0.000 1.209 182 c CA 0.264 56.634 56.329 0.069 0.000 1.635 182 c CB 0.736 43.247 42.510 0.001 0.000 2.206 182 c HN 1.897 nan 8.230 nan 0.000 0.485 183 A N 1.558 124.436 122.820 0.097 0.000 2.612 183 A HA 1.034 5.354 4.320 0.000 0.000 0.293 183 A C -0.106 177.517 177.584 0.064 0.000 1.075 183 A CA 0.440 52.482 52.037 0.009 0.000 0.680 183 A CB 0.770 19.669 19.000 -0.168 0.000 1.279 183 A HN 3.253 nan 8.150 nan 0.000 0.411 184 G N 0.488 109.288 108.800 0.000 0.000 2.612 184 G HA2 0.436 4.396 3.960 0.000 0.000 0.686 184 G HA3 0.436 4.396 3.960 0.000 0.000 0.686 184 G C -0.911 173.984 174.900 -0.009 0.000 1.274 184 G CA 0.228 45.326 45.100 -0.002 0.000 0.849 184 G HN 2.393 nan 8.290 nan 0.000 0.595 185 N N -2.995 115.694 118.700 -0.020 0.000 3.479 185 N HA 0.674 5.414 4.740 0.000 0.000 0.336 185 N C 1.131 176.626 175.510 -0.024 0.000 1.623 185 N CA 0.440 53.476 53.050 -0.023 0.000 0.759 185 N CB 0.074 38.545 38.487 -0.027 0.000 2.016 185 N HN 1.071 nan 8.380 nan 0.000 0.637 186 T N -3.179 111.359 114.554 -0.026 0.000 3.163 186 T HA 0.187 4.537 4.350 0.000 0.000 0.260 186 T C 0.869 175.558 174.700 -0.018 0.000 1.156 186 T CA 0.700 62.786 62.100 -0.024 0.000 1.072 186 T CB -0.285 68.568 68.868 -0.025 0.000 0.937 186 T HN 0.478 nan 8.240 nan 0.000 0.528 187 R N -0.346 120.142 120.500 -0.019 0.000 2.556 187 R HA 0.318 4.658 4.340 0.000 0.000 0.276 187 R C -0.091 176.198 176.300 -0.019 0.000 0.931 187 R CA -0.225 55.866 56.100 -0.016 0.000 1.061 187 R CB 0.947 31.238 30.300 -0.016 0.000 1.432 187 R HN 0.216 nan 8.270 nan 0.000 0.547 188 R N 0.643 121.127 120.500 -0.026 0.000 2.514 188 R HA 0.360 4.700 4.340 0.000 0.000 0.296 188 R C -1.563 174.725 176.300 -0.020 0.000 1.012 188 R CA -0.647 55.433 56.100 -0.034 0.000 0.897 188 R CB 1.896 32.155 30.300 -0.068 0.000 1.184 188 R HN -0.135 nan 8.270 nan 0.000 0.440 189 D N 0.437 120.833 120.400 -0.006 0.000 2.725 189 D HA 0.183 4.823 4.640 0.000 0.000 0.292 189 D C -1.021 175.291 176.300 0.020 0.000 1.288 189 D CA -0.279 53.730 54.000 0.016 0.000 0.784 189 D CB 1.969 42.771 40.800 0.005 0.000 1.308 189 D HN 0.404 nan 8.370 nan 0.000 0.429 190 S N -0.527 115.189 115.700 0.026 0.000 2.687 190 S HA 0.821 5.291 4.470 0.000 0.000 0.283 190 S C -0.113 174.485 174.600 -0.003 0.000 1.170 190 S CA -0.548 57.660 58.200 0.013 0.000 1.008 190 S CB 1.747 64.956 63.200 0.014 0.000 1.026 190 S HN 0.652 nan 8.310 nan 0.000 0.541 191 c N -0.025 118.587 118.600 0.018 0.000 3.340 191 c HA 0.549 5.119 4.570 0.000 0.000 0.333 191 c C -1.232 172.898 174.090 0.067 0.000 1.464 191 c CA -0.529 55.822 56.329 0.035 0.000 1.337 191 c CB 1.205 43.742 42.510 0.044 0.000 1.740 191 c HN 1.002 nan 8.230 nan 0.000 0.450 192 Q N 0.944 120.792 119.800 0.081 0.000 2.339 192 Q HA 0.388 4.728 4.340 0.000 0.000 0.308 192 Q C 0.940 177.028 176.000 0.145 0.000 1.097 192 Q CA 2.047 57.917 55.803 0.111 0.000 1.007 192 Q CB -0.126 28.675 28.738 0.105 0.000 1.051 192 Q HN 1.423 nan 8.270 nan 0.000 0.381 193 G N 2.646 111.553 108.800 0.178 0.000 2.253 193 G HA2 -0.193 3.767 3.960 0.000 0.000 0.209 193 G HA3 -0.193 3.767 3.960 0.000 0.000 0.209 193 G C 0.486 175.562 174.900 0.295 0.000 0.997 193 G CA 0.056 45.315 45.100 0.265 0.000 0.640 193 G HN 0.589 nan 8.290 nan 0.000 0.496 194 D N 1.095 121.597 120.400 0.170 0.000 2.346 194 D HA 0.198 4.838 4.640 0.000 0.000 0.206 194 D C 1.374 177.721 176.300 0.079 0.000 1.001 194 D CA 0.724 54.795 54.000 0.118 0.000 0.871 194 D CB 0.172 41.005 40.800 0.054 0.000 0.943 194 D HN 0.371 nan 8.370 nan 0.000 0.518 195 S N -0.394 115.355 115.700 0.081 0.000 2.558 195 S HA 0.290 4.760 4.470 0.000 0.000 0.291 195 S C 1.610 176.196 174.600 -0.022 0.000 1.306 195 S CA 0.745 58.983 58.200 0.064 0.000 1.056 195 S CB 0.974 64.287 63.200 0.189 0.000 0.836 195 S HN 0.462 nan 8.310 nan 0.000 0.504 196 G N 1.716 110.495 108.800 -0.035 0.000 2.284 196 G HA2 -0.202 3.758 3.960 0.000 0.000 0.247 196 G HA3 -0.202 3.758 3.960 0.000 0.000 0.247 196 G C 0.480 175.376 174.900 -0.006 0.000 1.012 196 G CA 0.054 45.112 45.100 -0.070 0.000 0.618 196 G HN 1.158 nan 8.290 nan 0.000 0.521 197 G N 1.045 109.861 108.800 0.026 0.000 2.653 197 G HA2 0.558 4.518 3.960 0.000 0.000 0.265 197 G HA3 0.558 4.518 3.960 0.000 0.000 0.265 197 G C -1.961 172.978 174.900 0.066 0.000 1.237 197 G CA -0.038 45.090 45.100 0.047 0.000 0.946 197 G HN 0.446 nan 8.290 nan 0.000 0.522 198 P HA 0.335 nan 4.420 nan 0.000 0.290 198 P C -1.184 176.116 177.300 -0.001 0.000 1.275 198 P CA -0.624 62.500 63.100 0.040 0.000 0.841 198 P CB 2.097 33.845 31.700 0.079 0.000 1.042 199 L N 4.796 125.982 121.223 -0.062 0.000 2.366 199 L HA 0.356 4.696 4.340 0.000 0.000 0.266 199 L C -0.669 176.110 176.870 -0.152 0.000 1.010 199 L CA -0.865 53.864 54.840 -0.185 0.000 0.879 199 L CB 0.745 42.517 42.059 -0.479 0.000 1.228 199 L HN 0.190 nan 8.230 nan 0.000 0.439 200 V N 1.490 121.408 119.914 0.006 0.000 2.630 200 V HA 0.798 4.918 4.120 0.000 0.000 0.305 200 V C -0.243 176.070 176.094 0.366 0.000 1.046 200 V CA -0.540 61.865 62.300 0.175 0.000 0.934 200 V CB 1.295 33.350 31.823 0.387 0.000 1.003 200 V HN 0.795 nan 8.190 nan 0.000 0.451 201 c N 3.591 122.369 118.600 0.296 0.000 2.563 201 c HA 0.601 5.171 4.570 0.000 0.000 0.314 201 c C -0.073 174.061 174.090 0.074 0.000 1.199 201 c CA -0.910 55.563 56.329 0.241 0.000 1.564 201 c CB 1.320 43.909 42.510 0.131 0.000 2.173 201 c HN 1.069 nan 8.230 nan 0.000 0.485 202 K N 1.899 122.074 120.400 -0.375 0.000 2.285 202 K HA 0.579 4.899 4.320 0.000 0.000 0.286 202 K C -1.198 175.242 176.600 -0.268 0.000 1.072 202 K CA -0.067 55.768 56.287 -0.753 0.000 0.913 202 K CB 0.509 32.265 32.500 -1.240 0.000 1.067 202 K HN 0.611 nan 8.250 nan 0.000 0.479 203 V N 5.686 125.507 119.914 -0.154 0.000 2.407 203 V HA 0.140 4.260 4.120 0.000 0.000 0.291 203 V C 0.486 176.538 176.094 -0.070 0.000 1.018 203 V CA -0.612 61.651 62.300 -0.063 0.000 0.842 203 V CB 0.975 32.799 31.823 0.003 0.000 0.996 203 V HN 1.111 nan 8.190 nan 0.000 0.426 204 N N 3.591 122.252 118.700 -0.066 0.000 2.631 204 N HA -0.194 4.546 4.740 0.000 0.000 0.218 204 N C 0.799 176.277 175.510 -0.054 0.000 0.972 204 N CA 2.861 55.882 53.050 -0.050 0.000 1.918 204 N CB -1.228 37.236 38.487 -0.037 0.000 0.895 204 N HN 1.575 nan 8.380 nan 0.000 0.540 205 G N -2.211 106.543 108.800 -0.077 0.000 2.925 205 G HA2 0.221 4.181 3.960 0.000 0.000 0.224 205 G HA3 0.221 4.181 3.960 0.000 0.000 0.224 205 G C -0.677 174.193 174.900 -0.050 0.000 1.015 205 G CA 0.256 45.314 45.100 -0.071 0.000 1.026 205 G HN 0.753 nan 8.290 nan 0.000 0.608 206 T N -0.460 114.042 114.554 -0.086 0.000 3.041 206 T HA 0.439 4.789 4.350 0.000 0.000 0.321 206 T C -0.961 173.734 174.700 -0.008 0.000 1.184 206 T CA -0.695 61.414 62.100 0.015 0.000 1.050 206 T CB 1.305 70.208 68.868 0.059 0.000 1.159 206 T HN 0.284 nan 8.240 nan 0.000 0.469 207 W N 2.923 124.311 121.300 0.146 0.000 2.345 207 W HA 0.593 5.253 4.660 0.000 0.000 0.308 207 W C -0.243 176.289 176.519 0.022 0.000 1.273 207 W CA -0.732 56.699 57.345 0.144 0.000 1.243 207 W CB 0.347 29.970 29.460 0.272 0.000 1.260 207 W HN 0.375 nan 8.180 nan 0.000 0.509 208 L N 2.998 124.381 121.223 0.267 0.000 2.346 208 L HA 0.353 4.693 4.340 0.000 0.000 0.276 208 L C 0.150 177.064 176.870 0.072 0.000 1.006 208 L CA -1.240 53.709 54.840 0.181 0.000 0.817 208 L CB 1.694 43.949 42.059 0.326 0.000 1.272 208 L HN 0.326 nan 8.230 nan 0.000 0.421 209 Q N 1.461 121.237 119.800 -0.040 0.000 2.323 209 Q HA 0.276 4.616 4.340 0.000 0.000 0.257 209 Q C 0.454 176.370 176.000 -0.140 0.000 1.022 209 Q CA -0.060 55.671 55.803 -0.121 0.000 0.919 209 Q CB 1.461 30.115 28.738 -0.140 0.000 1.220 209 Q HN 0.860 nan 8.270 nan 0.000 0.427 210 A N 3.341 125.919 122.820 -0.404 0.000 2.095 210 A HA 0.356 4.676 4.320 0.000 0.000 0.212 210 A C 0.675 178.095 177.584 -0.274 0.000 1.162 210 A CA 0.883 52.533 52.037 -0.646 0.000 0.753 210 A CB 0.462 18.478 19.000 -1.640 0.000 0.840 210 A HN 0.726 nan 8.150 nan 0.000 0.468 211 G N -2.005 106.667 108.800 -0.214 0.000 2.708 211 G HA2 0.504 4.464 3.960 0.000 0.000 0.289 211 G HA3 0.504 4.464 3.960 0.000 0.000 0.289 211 G C -1.768 173.167 174.900 0.058 0.000 1.416 211 G CA -0.327 44.737 45.100 -0.061 0.000 0.829 211 G HN 0.301 nan 8.290 nan 0.000 0.480 212 V N 0.770 120.792 119.914 0.181 0.000 2.443 212 V HA 0.309 4.430 4.120 0.000 0.000 0.293 212 V C 0.338 176.570 176.094 0.231 0.000 1.021 212 V CA -0.718 61.682 62.300 0.167 0.000 0.848 212 V CB 1.505 33.378 31.823 0.083 0.000 0.998 212 V HN 0.660 nan 8.190 nan 0.000 0.424 213 V N 4.335 124.381 119.914 0.218 0.000 2.555 213 V HA -0.028 4.092 4.120 0.000 0.000 0.299 213 V C 1.186 177.244 176.094 -0.060 0.000 1.012 213 V CA 1.513 63.761 62.300 -0.087 0.000 1.180 213 V CB 0.528 32.332 31.823 -0.032 0.000 0.887 213 V HN 1.083 nan 8.190 nan 0.000 0.476 214 S N 5.341 120.945 115.700 -0.161 0.000 3.036 214 S HA 0.383 4.853 4.470 0.000 0.000 0.194 214 S C 0.105 174.797 174.600 0.154 0.000 0.797 214 S CA 0.178 58.442 58.200 0.107 0.000 0.822 214 S CB 0.487 63.788 63.200 0.168 0.000 0.810 214 S HN 0.887 nan 8.310 nan 0.000 0.629 215 W N -0.004 121.180 121.300 -0.194 0.000 2.962 215 W HA 0.654 5.314 4.660 0.000 0.000 0.405 215 W C -0.444 175.991 176.519 -0.139 0.000 1.121 215 W CA -0.384 56.854 57.345 -0.178 0.000 1.164 215 W CB 0.298 29.646 29.460 -0.188 0.000 1.489 215 W HN 0.766 nan 8.180 nan 0.000 0.599 216 G N 0.332 109.234 108.800 0.171 0.000 2.358 216 G HA2 0.254 4.214 3.960 0.000 0.000 0.303 216 G HA3 0.254 4.214 3.960 0.000 0.000 0.303 216 G C -1.822 173.236 174.900 0.263 0.000 1.537 216 G CA -0.665 44.442 45.100 0.012 0.000 0.928 216 G HN 0.844 nan 8.290 nan 0.000 0.656 220 c N 1.148 119.756 118.600 0.013 0.000 2.975 220 c HA 0.777 5.347 4.570 0.000 0.000 0.234 220 c C -0.331 173.757 174.090 -0.003 0.000 1.666 220 c CA -0.605 55.727 56.329 0.005 0.000 1.534 220 c CB -1.344 41.175 42.510 0.016 0.000 2.642 220 c HN 0.577 nan 8.230 nan 0.000 0.516 221 Q N -0.155 119.622 119.800 -0.038 0.000 2.896 221 Q HA 0.138 4.478 4.340 0.000 0.000 0.241 221 Q C -3.187 172.765 176.000 -0.081 0.000 0.999 221 Q CA -0.838 54.933 55.803 -0.054 0.000 0.912 221 Q CB 0.486 29.188 28.738 -0.060 0.000 2.012 221 Q HN 0.002 nan 8.270 nan 0.000 0.489 222 P HA 0.054 nan 4.420 nan 0.000 0.260 222 P C -0.319 176.905 177.300 -0.127 0.000 1.185 222 P CA 0.807 63.859 63.100 -0.080 0.000 0.763 222 P CB 0.024 31.688 31.700 -0.060 0.000 0.776 223 N N 1.475 120.099 118.700 -0.127 0.000 2.747 223 N HA -0.198 4.542 4.740 0.000 0.000 0.249 223 N C -0.528 174.764 175.510 -0.363 0.000 1.107 223 N CA 0.177 53.123 53.050 -0.174 0.000 0.707 223 N CB -0.522 37.878 38.487 -0.146 0.000 1.054 223 N HN 0.384 nan 8.380 nan 0.000 0.555 224 R N -0.464 119.831 120.500 -0.342 0.000 2.687 224 R HA 0.265 4.605 4.340 0.000 0.000 0.264 224 R C -2.677 173.530 176.300 -0.154 0.000 1.715 224 R CA -1.096 54.666 56.100 -0.564 0.000 1.633 224 R CB 0.860 30.894 30.300 -0.444 0.000 1.353 224 R HN 0.167 nan 8.270 nan 0.000 0.653 225 P HA 0.125 nan 4.420 nan 0.000 0.276 225 P C 0.423 177.768 177.300 0.075 0.000 1.252 225 P CA -0.191 62.949 63.100 0.067 0.000 0.802 225 P CB 0.979 32.723 31.700 0.074 0.000 1.035 226 G N 1.693 110.504 108.800 0.018 0.000 2.398 226 G HA2 0.343 4.303 3.960 0.000 0.000 0.246 226 G HA3 0.343 4.303 3.960 0.000 0.000 0.246 226 G C -0.135 174.643 174.900 -0.202 0.000 1.289 226 G CA -0.331 44.694 45.100 -0.125 0.000 0.869 226 G HN 0.346 nan 8.290 nan 0.000 0.543 227 I N 1.688 121.911 120.570 -0.577 0.000 2.377 227 I HA 0.397 4.567 4.170 0.000 0.000 0.293 227 I C -0.750 175.057 176.117 -0.517 0.000 0.987 227 I CA -1.113 59.825 61.300 -0.605 0.000 1.185 227 I CB 1.114 38.313 38.000 -1.334 0.000 1.341 227 I HN 0.351 nan 8.210 nan 0.000 0.455 228 Y N 2.310 122.489 120.300 -0.202 0.000 2.536 228 Y HA 0.374 4.924 4.550 0.000 0.000 0.347 228 Y C 0.716 176.601 175.900 -0.026 0.000 1.000 228 Y CA -0.995 57.053 58.100 -0.087 0.000 1.051 228 Y CB 1.500 39.912 38.460 -0.079 0.000 1.259 228 Y HN 0.397 nan 8.280 nan 0.000 0.468 229 T N 3.027 117.685 114.554 0.174 0.000 2.834 229 T HA 0.123 4.473 4.350 0.000 0.000 0.298 229 T C 0.215 175.017 174.700 0.169 0.000 0.966 229 T CA -0.395 61.794 62.100 0.149 0.000 1.141 229 T CB 0.019 68.943 68.868 0.093 0.000 0.905 229 T HN 0.400 nan 8.240 nan 0.000 0.535 230 R N 3.808 124.410 120.500 0.169 0.000 2.288 230 R HA 0.168 4.509 4.340 0.000 0.000 0.330 230 R C 1.030 177.483 176.300 0.255 0.000 1.069 230 R CA -0.299 55.904 56.100 0.171 0.000 0.941 230 R CB 0.077 30.469 30.300 0.153 0.000 0.998 230 R HN 0.517 nan 8.270 nan 0.000 0.452 231 V N 3.543 123.581 119.914 0.207 0.000 2.287 231 V HA -0.310 3.810 4.120 0.000 0.000 0.248 231 V C 2.509 178.758 176.094 0.259 0.000 1.053 231 V CA 2.434 64.875 62.300 0.236 0.000 1.027 231 V CB -0.861 31.052 31.823 0.150 0.000 0.646 231 V HN 0.994 nan 8.190 nan 0.000 0.447 232 T N -1.538 113.159 114.554 0.237 0.000 2.721 232 T HA -0.391 3.959 4.350 0.000 0.000 0.268 232 T C 1.839 176.626 174.700 0.144 0.000 1.038 232 T CA 2.342 64.555 62.100 0.188 0.000 1.145 232 T CB -0.819 68.155 68.868 0.176 0.000 0.858 232 T HN 0.495 nan 8.240 nan 0.000 0.459 233 Y N 1.474 121.776 120.300 0.002 0.000 2.315 233 Y HA -0.032 4.518 4.550 0.000 0.000 0.288 233 Y C 1.071 176.775 175.900 -0.328 0.000 1.154 233 Y CA 0.696 58.675 58.100 -0.203 0.000 1.229 233 Y CB -0.227 38.026 38.460 -0.345 0.000 0.980 233 Y HN 0.361 nan 8.280 nan 0.000 0.540 234 Y N -1.685 118.817 120.300 0.337 0.000 2.696 234 Y HA 0.148 4.698 4.550 0.000 0.000 0.260 234 Y C 1.321 177.387 175.900 0.277 0.000 1.165 234 Y CA -0.629 57.675 58.100 0.341 0.000 1.189 234 Y CB 0.008 38.672 38.460 0.339 0.000 1.180 234 Y HN 0.022 nan 8.280 nan 0.000 0.538 235 L N 0.528 121.902 121.223 0.251 0.000 2.042 235 L HA -0.236 4.104 4.340 0.000 0.000 0.210 235 L C 1.657 178.608 176.870 0.135 0.000 1.076 235 L CA 1.796 56.712 54.840 0.125 0.000 0.749 235 L CB -0.632 41.507 42.059 0.133 0.000 0.893 235 L HN 0.267 nan 8.230 nan 0.000 0.432 236 D N -2.170 118.354 120.400 0.208 0.000 2.144 236 D HA -0.257 4.383 4.640 0.000 0.000 0.199 236 D C 1.971 178.420 176.300 0.249 0.000 0.984 236 D CA 1.115 55.242 54.000 0.211 0.000 0.834 236 D CB -0.341 40.554 40.800 0.159 0.000 0.955 236 D HN 0.514 nan 8.370 nan 0.000 0.465 237 W N 1.625 123.029 121.300 0.173 0.000 2.388 237 W HA -0.055 4.605 4.660 0.000 0.000 0.294 237 W C 2.018 178.629 176.519 0.154 0.000 1.212 237 W CA 0.922 58.374 57.345 0.177 0.000 1.271 237 W CB -0.274 29.351 29.460 0.276 0.000 1.126 237 W HN -0.153 nan 8.180 nan 0.000 0.535 238 I N -0.277 120.402 120.570 0.181 0.000 2.252 238 I HA -0.327 3.843 4.170 0.000 0.000 0.245 238 I C 2.154 178.110 176.117 -0.268 0.000 1.102 238 I CA 1.205 62.423 61.300 -0.137 0.000 1.385 238 I CB -0.833 37.107 38.000 -0.100 0.000 1.064 238 I HN -0.015 nan 8.210 nan 0.000 0.414 239 H N -0.632 118.389 119.070 -0.083 0.000 2.559 239 H HA -0.105 4.451 4.556 0.000 0.000 0.273 239 H C 1.893 177.090 175.328 -0.218 0.000 1.000 239 H CA 0.860 56.822 56.048 -0.143 0.000 1.195 239 H CB -0.407 29.311 29.762 -0.072 0.000 1.368 239 H HN 0.374 nan 8.280 nan 0.000 0.592 240 H N -0.300 118.571 119.070 -0.331 0.000 2.529 240 H HA -0.083 4.473 4.556 0.000 0.000 0.277 240 H C 0.623 175.445 175.328 -0.842 0.000 0.999 240 H CA 1.022 56.723 56.048 -0.578 0.000 1.256 240 H CB 0.301 29.609 29.762 -0.756 0.000 1.402 240 H HN 0.320 nan 8.280 nan 0.000 0.566 241 Y N -1.467 118.632 120.300 -0.335 0.000 2.701 241 Y HA 0.204 4.754 4.550 0.000 0.000 0.275 241 Y C 0.894 176.293 175.900 -0.836 0.000 1.133 241 Y CA -0.090 57.668 58.100 -0.570 0.000 1.241 241 Y CB 0.772 38.710 38.460 -0.869 0.000 1.389 241 Y HN -0.185 nan 8.280 nan 0.000 0.486 242 V N 3.930 123.446 119.914 -0.665 0.000 2.364 242 V HA 0.249 4.369 4.120 0.000 0.000 0.272 242 V C -1.958 173.951 176.094 -0.310 0.000 1.036 242 V CA -2.026 59.825 62.300 -0.748 0.000 0.880 242 V CB 0.836 32.297 31.823 -0.602 0.000 0.991 242 V HN -0.020 nan 8.190 nan 0.000 0.460 243 P HA 0.183 nan 4.420 nan 0.000 0.293 243 P C -0.587 176.708 177.300 -0.009 0.000 1.285 243 P CA -0.077 62.950 63.100 -0.122 0.000 0.775 243 P CB 0.531 32.192 31.700 -0.067 0.000 1.351 244 K N 0.000 120.417 120.400 0.028 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 56.313 56.287 0.043 0.000 0.838 244 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543