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 1op8_1_C DATA FIRST_RESID 16 DATA SEQUENCE IIGGNEVTPH SRPYMVLLSL XDRKTIcAGA LIAKDWVLTA AHcNLNKRSQ DATA SEQUENCE VILGAHSITR EEPTKQIMLV KKEFPYPCYD PATREGDLKL LQLTEKAKIN DATA SEQUENCE KYVTILHLPK KGDDVKPGTM cQVAGWGRTH NSASXWSDTL REVNITIIDR DATA SEQUENCE KVcNNHYNPV IGMNMVcAGS LRRDScNGDS GSPLLcEXXX XGVFRGVTSF DATA SEQUENCE GLNKcGDRGP GVYILLKKHL NWIIMTIKGA V 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 0.000 176.145 176.117 0.046 0.000 1.063 16 I CA 0.000 61.330 61.300 0.049 0.000 1.566 16 I CB 0.000 38.006 38.000 0.010 0.000 1.214 17 I N 4.260 124.856 120.570 0.043 0.000 2.474 17 I HA 0.691 4.860 4.170 -0.000 0.000 0.294 17 I C 1.009 177.142 176.117 0.027 0.000 1.005 17 I CA 0.393 61.714 61.300 0.035 0.000 1.113 17 I CB 1.894 39.898 38.000 0.006 0.000 1.289 17 I HN 0.881 nan 8.210 nan 0.000 0.436 18 G N 4.287 113.109 108.800 0.038 0.000 2.147 18 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 18 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 18 G C 0.160 175.074 174.900 0.024 0.000 1.005 18 G CA 0.172 45.292 45.100 0.034 0.000 0.713 18 G HN 1.139 nan 8.290 nan 0.000 0.515 19 G N -0.781 108.031 108.800 0.019 0.000 3.122 19 G HA2 0.704 4.663 3.960 -0.000 0.000 0.180 19 G HA3 0.704 4.663 3.960 -0.000 0.000 0.180 19 G C -0.492 174.407 174.900 -0.000 0.000 1.279 19 G CA -0.345 44.758 45.100 0.005 0.000 0.987 19 G HN 0.505 nan 8.290 nan 0.000 0.589 20 N N -1.132 117.560 118.700 -0.013 0.000 2.416 20 N HA 0.307 5.047 4.740 -0.000 0.000 0.276 20 N C -1.350 174.143 175.510 -0.028 0.000 1.261 20 N CA -0.709 52.333 53.050 -0.014 0.000 0.790 20 N CB 2.806 41.287 38.487 -0.009 0.000 1.554 20 N HN 0.564 nan 8.380 nan 0.000 0.481 21 E N 1.487 121.676 120.200 -0.017 0.000 2.299 21 E HA 0.162 4.512 4.350 -0.000 0.000 0.272 21 E C -0.029 176.575 176.600 0.007 0.000 1.043 21 E CA -0.653 55.742 56.400 -0.008 0.000 0.895 21 E CB 0.521 30.236 29.700 0.025 0.000 1.011 21 E HN 0.407 nan 8.360 nan 0.000 0.432 22 V N 2.159 122.072 119.914 -0.002 0.000 3.441 22 V HA 0.224 4.344 4.120 -0.000 0.000 0.300 22 V C 0.400 176.473 176.094 -0.035 0.000 1.091 22 V CA -0.633 61.652 62.300 -0.026 0.000 1.099 22 V CB 1.174 32.956 31.823 -0.070 0.000 1.138 22 V HN 0.633 nan 8.190 nan 0.000 0.471 23 T N 3.697 118.202 114.554 -0.082 0.000 2.870 23 T HA 0.271 4.621 4.350 -0.000 0.000 0.300 23 T C -2.405 172.129 174.700 -0.277 0.000 0.989 23 T CA -0.284 61.736 62.100 -0.133 0.000 1.139 23 T CB 0.529 69.356 68.868 -0.068 0.000 0.920 23 T HN 0.763 nan 8.240 nan 0.000 0.537 24 P HA -0.010 nan 4.420 nan 0.000 0.255 24 P C -0.062 177.070 177.300 -0.280 0.000 1.161 24 P CA 0.657 63.224 63.100 -0.887 0.000 0.768 24 P CB -0.218 31.128 31.700 -0.589 0.000 0.746 25 H N 0.285 119.301 119.070 -0.089 0.000 2.936 25 H HA -0.151 4.405 4.556 -0.000 0.000 0.276 25 H C 0.877 176.212 175.328 0.012 0.000 1.216 25 H CA 0.958 57.034 56.048 0.046 0.000 1.132 25 H CB -2.429 27.444 29.762 0.186 0.000 1.303 25 H HN 0.449 nan 8.280 nan 0.000 0.370 26 S N -0.353 115.344 115.700 -0.005 0.000 2.593 26 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 26 S C 1.003 175.559 174.600 -0.074 0.000 0.966 26 S CA -0.250 57.938 58.200 -0.021 0.000 0.914 26 S CB 0.494 63.670 63.200 -0.039 0.000 0.776 26 S HN 0.347 nan 8.310 nan 0.000 0.523 27 R N 1.368 121.769 120.500 -0.166 0.000 2.701 27 R HA 0.273 4.613 4.340 -0.000 0.000 0.281 27 R C -2.443 173.545 176.300 -0.519 0.000 1.367 27 R CA -1.426 54.394 56.100 -0.466 0.000 1.510 27 R CB 0.279 30.238 30.300 -0.569 0.000 1.306 27 R HN 0.272 nan 8.270 nan 0.000 0.682 28 P HA -0.205 nan 4.420 nan 0.000 0.223 28 P C 0.658 177.961 177.300 0.005 0.000 1.140 28 P CA 1.311 64.402 63.100 -0.015 0.000 0.783 28 P CB -0.037 31.699 31.700 0.060 0.000 0.759 29 Y N -3.492 116.831 120.300 0.039 0.000 2.523 29 Y HA 0.306 4.856 4.550 -0.000 0.000 0.279 29 Y C 1.260 177.184 175.900 0.040 0.000 1.139 29 Y CA -0.795 57.319 58.100 0.022 0.000 1.296 29 Y CB -1.025 37.410 38.460 -0.041 0.000 1.045 29 Y HN -0.261 nan 8.280 nan 0.000 0.538 30 M N 2.208 121.693 119.600 -0.191 0.000 2.239 30 M HA 0.178 4.658 4.480 -0.000 0.000 0.348 30 M C -0.661 175.750 176.300 0.185 0.000 1.239 30 M CA -0.150 55.158 55.300 0.013 0.000 1.114 30 M CB 1.073 33.619 32.600 -0.092 0.000 1.641 30 M HN -0.009 nan 8.290 nan 0.000 0.453 31 V N 5.319 125.367 119.914 0.223 0.000 2.448 31 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 31 V C -0.450 175.736 176.094 0.154 0.000 1.025 31 V CA -1.034 61.367 62.300 0.168 0.000 0.859 31 V CB 1.851 33.744 31.823 0.118 0.000 0.988 31 V HN 0.711 nan 8.190 nan 0.000 0.431 32 L N 6.742 127.927 121.223 -0.064 0.000 2.264 32 L HA 0.564 4.904 4.340 -0.000 0.000 0.289 32 L C -0.694 176.024 176.870 -0.254 0.000 1.044 32 L CA 0.230 54.818 54.840 -0.421 0.000 0.807 32 L CB 0.769 42.243 42.059 -0.974 0.000 1.192 32 L HN 0.561 nan 8.230 nan 0.000 0.425 33 L N 4.888 125.996 121.223 -0.192 0.000 2.277 33 L HA 0.385 4.725 4.340 -0.000 0.000 0.284 33 L C 0.275 177.028 176.870 -0.196 0.000 1.028 33 L CA -0.296 54.457 54.840 -0.146 0.000 0.835 33 L CB 1.426 43.438 42.059 -0.077 0.000 1.215 33 L HN 0.696 nan 8.230 nan 0.000 0.425 34 S N 4.927 120.501 115.700 -0.209 0.000 2.473 34 S HA 0.459 4.929 4.470 -0.000 0.000 0.312 34 S C 0.255 174.754 174.600 -0.168 0.000 1.087 34 S CA -0.660 57.401 58.200 -0.232 0.000 1.077 34 S CB -0.200 62.861 63.200 -0.233 0.000 1.065 34 S HN 0.402 nan 8.310 nan 0.000 0.510 38 R N -0.313 120.131 120.500 -0.094 0.000 2.240 38 R HA 0.203 4.543 4.340 -0.000 0.000 0.203 38 R C 1.161 177.411 176.300 -0.084 0.000 1.011 38 R CA 0.703 56.755 56.100 -0.081 0.000 1.007 38 R CB -0.277 30.008 30.300 -0.025 0.000 0.911 38 R HN 0.382 nan 8.270 nan 0.000 0.468 39 K N 0.372 120.723 120.400 -0.083 0.000 2.360 39 K HA 0.118 4.438 4.320 -0.000 0.000 0.196 39 K C 0.483 177.018 176.600 -0.109 0.000 1.049 39 K CA 0.451 56.705 56.287 -0.054 0.000 1.049 39 K CB 1.059 33.554 32.500 -0.009 0.000 0.881 39 K HN 0.258 nan 8.250 nan 0.000 0.542 40 T N -0.654 113.802 114.554 -0.164 0.000 2.956 40 T HA 0.628 4.978 4.350 -0.000 0.000 0.312 40 T C -0.431 174.135 174.700 -0.223 0.000 1.151 40 T CA -0.929 61.073 62.100 -0.163 0.000 1.024 40 T CB 1.924 70.750 68.868 -0.069 0.000 1.140 40 T HN -0.001 nan 8.240 nan 0.000 0.473 41 I N -0.973 119.467 120.570 -0.218 0.000 3.074 41 I HA 0.907 5.077 4.170 -0.000 0.000 0.310 41 I C -1.194 174.868 176.117 -0.092 0.000 1.153 41 I CA -1.146 60.026 61.300 -0.212 0.000 0.993 41 I CB 1.220 39.018 38.000 -0.337 0.000 1.237 41 I HN 0.916 nan 8.210 nan 0.000 0.443 42 c N 1.977 120.534 118.600 -0.071 0.000 3.259 42 c HA 0.991 5.561 4.570 -0.000 0.000 0.328 42 c C 0.355 174.472 174.090 0.045 0.000 1.425 42 c CA 0.095 56.421 56.329 -0.005 0.000 1.465 42 c CB 1.710 44.193 42.510 -0.046 0.000 1.890 42 c HN 1.153 nan 8.230 nan 0.000 0.450 43 A N -0.068 122.811 122.820 0.100 0.000 2.387 43 A HA 1.026 5.345 4.320 -0.000 0.000 0.298 43 A C -0.285 177.377 177.584 0.130 0.000 1.165 43 A CA 0.196 52.339 52.037 0.177 0.000 0.814 43 A CB 1.352 20.503 19.000 0.251 0.000 1.357 43 A HN 1.643 nan 8.150 nan 0.000 0.443 44 G N -1.923 106.972 108.800 0.159 0.000 2.606 44 G HA2 0.754 4.714 3.960 -0.000 0.000 0.300 44 G HA3 0.754 4.714 3.960 -0.000 0.000 0.300 44 G C -1.216 173.777 174.900 0.156 0.000 1.360 44 G CA 0.169 45.355 45.100 0.143 0.000 0.783 44 G HN 1.886 nan 8.290 nan 0.000 0.484 45 A N -0.633 122.278 122.820 0.152 0.000 2.422 45 A HA 0.685 5.005 4.320 -0.000 0.000 0.302 45 A C -1.303 176.375 177.584 0.157 0.000 1.041 45 A CA -0.592 51.522 52.037 0.128 0.000 0.708 45 A CB 1.834 20.814 19.000 -0.034 0.000 1.257 45 A HN 1.355 nan 8.150 nan 0.000 0.414 46 L N 4.099 125.420 121.223 0.164 0.000 2.342 46 L HA 0.398 4.738 4.340 -0.000 0.000 0.285 46 L C 0.823 177.796 176.870 0.171 0.000 1.095 46 L CA 0.031 54.971 54.840 0.167 0.000 0.843 46 L CB 0.074 42.227 42.059 0.156 0.000 1.201 46 L HN 0.680 nan 8.230 nan 0.000 0.445 47 I N 2.028 122.716 120.570 0.196 0.000 3.883 47 I HA 0.650 4.820 4.170 -0.000 0.000 0.326 47 I C 0.472 176.683 176.117 0.156 0.000 1.283 47 I CA 0.114 61.524 61.300 0.184 0.000 1.161 47 I CB -0.037 38.078 38.000 0.192 0.000 1.012 47 I HN 0.575 nan 8.210 nan 0.000 0.421 48 A N 0.662 123.599 122.820 0.196 0.000 2.586 48 A HA 0.401 4.721 4.320 -0.000 0.000 0.291 48 A C 0.392 178.089 177.584 0.188 0.000 1.062 48 A CA -0.706 51.448 52.037 0.194 0.000 0.666 48 A CB 0.911 20.073 19.000 0.270 0.000 1.281 48 A HN 0.030 nan 8.150 nan 0.000 0.421 49 K N 0.226 120.715 120.400 0.148 0.000 2.044 49 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 49 K C 0.220 176.861 176.600 0.069 0.000 1.049 49 K CA 2.024 58.371 56.287 0.099 0.000 0.927 49 K CB -0.039 32.507 32.500 0.075 0.000 0.713 49 K HN 0.796 nan 8.250 nan 0.000 0.443 50 D N -1.744 118.695 120.400 0.065 0.000 2.670 50 D HA 0.043 4.683 4.640 -0.000 0.000 0.255 50 D C -0.894 175.168 176.300 -0.397 0.000 1.286 50 D CA -0.325 53.593 54.000 -0.135 0.000 0.830 50 D CB -0.406 40.277 40.800 -0.195 0.000 1.065 50 D HN 0.055 nan 8.370 nan 0.000 0.486 51 W N 0.248 121.560 121.300 0.020 0.000 3.042 51 W HA 0.476 5.135 4.660 -0.000 0.000 0.337 51 W C -1.072 175.473 176.519 0.043 0.000 1.086 51 W CA -0.864 56.491 57.345 0.017 0.000 1.236 51 W CB 2.113 31.557 29.460 -0.026 0.000 1.381 51 W HN -0.299 nan 8.180 nan 0.000 0.472 52 V N 4.942 125.014 119.914 0.264 0.000 2.495 52 V HA 0.426 4.546 4.120 -0.000 0.000 0.298 52 V C -0.388 175.851 176.094 0.242 0.000 1.031 52 V CA -1.077 61.348 62.300 0.209 0.000 0.871 52 V CB 1.797 33.696 31.823 0.127 0.000 0.988 52 V HN 0.469 nan 8.190 nan 0.000 0.432 53 L N 4.216 125.580 121.223 0.235 0.000 2.282 53 L HA 0.694 5.034 4.340 -0.000 0.000 0.288 53 L C 0.073 177.068 176.870 0.208 0.000 1.033 53 L CA 0.469 55.456 54.840 0.244 0.000 0.807 53 L CB 1.684 43.920 42.059 0.295 0.000 1.209 53 L HN 0.880 nan 8.230 nan 0.000 0.423 54 T N 2.810 117.465 114.554 0.169 0.000 2.618 54 T HA 0.687 5.037 4.350 -0.000 0.000 0.286 54 T C -0.967 173.759 174.700 0.043 0.000 1.027 54 T CA -0.065 62.096 62.100 0.102 0.000 1.063 54 T CB 1.576 70.479 68.868 0.058 0.000 1.440 54 T HN 0.646 nan 8.240 nan 0.000 0.505 55 A N 0.348 123.132 122.820 -0.059 0.000 2.316 55 A HA 0.718 5.037 4.320 -0.000 0.000 0.284 55 A C 1.409 178.849 177.584 -0.240 0.000 1.115 55 A CA 0.254 52.191 52.037 -0.167 0.000 0.812 55 A CB 0.274 19.085 19.000 -0.314 0.000 1.064 55 A HN 1.118 nan 8.150 nan 0.000 0.489 56 A N 0.902 123.534 122.820 -0.314 0.000 1.969 56 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 56 A C 1.707 179.103 177.584 -0.313 0.000 1.169 56 A CA 1.606 53.410 52.037 -0.388 0.000 0.635 56 A CB -0.891 17.618 19.000 -0.818 0.000 0.810 56 A HN 1.064 nan 8.150 nan 0.000 0.445 57 H N -2.114 116.803 119.070 -0.255 0.000 2.563 57 H HA 0.059 4.615 4.556 -0.000 0.000 0.272 57 H C -0.162 175.157 175.328 -0.015 0.000 1.005 57 H CA 0.581 56.595 56.048 -0.057 0.000 1.171 57 H CB -0.801 28.986 29.762 0.041 0.000 1.351 57 H HN 0.305 nan 8.280 nan 0.000 0.602 58 c N 3.193 121.573 118.600 -0.367 0.000 2.383 58 c HA 0.174 4.744 4.570 -0.000 0.000 0.350 58 c C 0.287 174.326 174.090 -0.085 0.000 1.173 58 c CA -0.466 55.731 56.329 -0.220 0.000 1.645 58 c CB -1.950 40.417 42.510 -0.238 0.000 2.221 58 c HN 0.552 nan 8.230 nan 0.000 0.528 59 N N 2.758 121.442 118.700 -0.028 0.000 2.488 59 N HA 0.449 5.189 4.740 -0.000 0.000 0.274 59 N C -0.804 174.689 175.510 -0.029 0.000 1.111 59 N CA -0.575 52.467 53.050 -0.013 0.000 0.974 59 N CB 0.674 39.166 38.487 0.010 0.000 1.089 59 N HN 0.396 nan 8.380 nan 0.000 0.465 60 L N 2.189 123.394 121.223 -0.029 0.000 2.334 60 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 60 L C -0.049 176.801 176.870 -0.033 0.000 1.013 60 L CA -0.654 54.164 54.840 -0.037 0.000 0.816 60 L CB 1.520 43.557 42.059 -0.038 0.000 1.278 60 L HN 0.693 nan 8.230 nan 0.000 0.431 61 N N -0.629 118.048 118.700 -0.038 0.000 2.629 61 N HA 0.397 5.137 4.740 -0.000 0.000 0.279 61 N C 0.151 175.639 175.510 -0.037 0.000 1.344 61 N CA -0.885 52.145 53.050 -0.034 0.000 0.789 61 N CB 0.727 39.196 38.487 -0.030 0.000 1.508 61 N HN 0.130 nan 8.380 nan 0.000 0.516 62 K N 0.030 120.410 120.400 -0.033 0.000 2.242 62 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 62 K C 0.410 176.988 176.600 -0.037 0.000 1.045 62 K CA 1.299 57.566 56.287 -0.033 0.000 0.930 62 K CB -0.271 32.213 32.500 -0.028 0.000 0.726 62 K HN 0.572 nan 8.250 nan 0.000 0.462 63 R N 0.280 120.756 120.500 -0.040 0.000 2.515 63 R HA 0.152 4.492 4.340 -0.000 0.000 0.294 63 R C -0.080 176.186 176.300 -0.057 0.000 1.021 63 R CA -0.150 55.923 56.100 -0.045 0.000 1.081 63 R CB 0.644 30.919 30.300 -0.042 0.000 1.263 63 R HN -0.108 nan 8.270 nan 0.000 0.557 64 S N 1.433 117.098 115.700 -0.058 0.000 2.525 64 S HA 0.267 4.737 4.470 -0.000 0.000 0.278 64 S C -0.277 174.282 174.600 -0.068 0.000 1.234 64 S CA -0.522 57.636 58.200 -0.069 0.000 1.058 64 S CB 1.396 64.558 63.200 -0.064 0.000 0.983 64 S HN 0.163 nan 8.310 nan 0.000 0.495 65 Q N 1.199 120.949 119.800 -0.082 0.000 2.377 65 Q HA 0.594 4.934 4.340 -0.000 0.000 0.271 65 Q C -1.306 174.645 176.000 -0.083 0.000 1.077 65 Q CA -0.961 54.796 55.803 -0.076 0.000 0.820 65 Q CB 1.913 30.603 28.738 -0.079 0.000 1.347 65 Q HN 0.381 nan 8.270 nan 0.000 0.444 66 V N 3.184 123.059 119.914 -0.065 0.000 2.318 66 V HA 0.327 4.447 4.120 -0.000 0.000 0.271 66 V C -0.397 175.665 176.094 -0.053 0.000 1.030 66 V CA -0.355 61.912 62.300 -0.055 0.000 0.844 66 V CB 0.380 32.184 31.823 -0.033 0.000 1.015 66 V HN 0.623 nan 8.190 nan 0.000 0.460 67 I N 6.579 127.101 120.570 -0.081 0.000 2.297 67 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 67 I C -0.111 175.993 176.117 -0.022 0.000 1.033 67 I CA -0.045 61.211 61.300 -0.073 0.000 1.253 67 I CB 0.865 38.779 38.000 -0.143 0.000 1.396 67 I HN 0.376 nan 8.210 nan 0.000 0.476 68 L N 4.890 126.127 121.223 0.024 0.000 2.358 68 L HA 0.589 4.929 4.340 -0.000 0.000 0.268 68 L C 1.198 178.136 176.870 0.113 0.000 1.032 68 L CA -0.793 54.093 54.840 0.076 0.000 0.805 68 L CB 1.168 43.272 42.059 0.075 0.000 1.253 68 L HN 0.828 nan 8.230 nan 0.000 0.452 69 G N 1.145 110.046 108.800 0.168 0.000 2.366 69 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.299 69 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.299 69 G C 0.019 175.098 174.900 0.299 0.000 1.020 69 G CA 0.402 45.652 45.100 0.250 0.000 1.026 69 G HN 0.926 nan 8.290 nan 0.000 0.512 70 A N -1.307 121.674 122.820 0.268 0.000 2.313 70 A HA 0.930 5.250 4.320 -0.000 0.000 0.323 70 A C 0.391 178.171 177.584 0.328 0.000 1.133 70 A CA 0.501 52.694 52.037 0.260 0.000 0.847 70 A CB 1.350 20.423 19.000 0.121 0.000 1.308 70 A HN 1.307 nan 8.150 nan 0.000 0.475 71 H N -0.916 118.264 119.070 0.183 0.000 3.429 71 H HA 0.285 4.841 4.556 -0.000 0.000 0.230 71 H C 0.093 175.636 175.328 0.359 0.000 0.948 71 H CA 0.965 57.087 56.048 0.123 0.000 1.035 71 H CB 0.356 29.942 29.762 -0.293 0.000 1.350 71 H HN 0.713 nan 8.280 nan 0.000 0.600 72 S N 0.503 116.303 115.700 0.167 0.000 2.521 72 S HA 0.392 4.862 4.470 -0.000 0.000 0.295 72 S C 0.998 175.644 174.600 0.077 0.000 1.098 72 S CA -0.750 57.522 58.200 0.120 0.000 0.999 72 S CB 0.600 63.852 63.200 0.088 0.000 1.034 72 S HN 0.238 nan 8.310 nan 0.000 0.483 73 I N 3.763 124.375 120.570 0.070 0.000 2.133 73 I HA -0.091 4.079 4.170 -0.000 0.000 0.238 73 I C 2.688 178.837 176.117 0.054 0.000 1.074 73 I CA 2.007 63.310 61.300 0.005 0.000 1.342 73 I CB -2.370 35.766 38.000 0.227 0.000 1.053 73 I HN 0.883 nan 8.210 nan 0.000 0.404 74 T N 0.144 114.763 114.554 0.109 0.000 2.643 74 T HA -0.066 4.284 4.350 -0.000 0.000 0.256 74 T C 1.306 176.037 174.700 0.051 0.000 1.061 74 T CA 0.047 62.194 62.100 0.080 0.000 1.163 74 T CB -0.672 68.240 68.868 0.073 0.000 0.865 74 T HN 0.143 nan 8.240 nan 0.000 0.407 75 R N 2.470 123.002 120.500 0.053 0.000 2.619 75 R HA 0.140 4.480 4.340 -0.000 0.000 0.268 75 R C 0.253 176.582 176.300 0.049 0.000 0.990 75 R CA 0.084 56.214 56.100 0.050 0.000 1.092 75 R CB 0.164 30.503 30.300 0.064 0.000 0.935 75 R HN 0.569 nan 8.270 nan 0.000 0.415 76 E N 1.874 122.097 120.200 0.038 0.000 2.366 76 E HA 0.037 4.387 4.350 -0.000 0.000 0.266 76 E C -0.942 175.683 176.600 0.041 0.000 1.051 76 E CA 0.068 56.486 56.400 0.030 0.000 0.884 76 E CB 0.763 30.474 29.700 0.017 0.000 1.006 76 E HN 0.396 nan 8.360 nan 0.000 0.417 77 E N 4.013 124.235 120.200 0.036 0.000 2.321 77 E HA 0.160 4.510 4.350 -0.000 0.000 0.281 77 E C -2.112 174.485 176.600 -0.006 0.000 0.910 77 E CA -1.721 54.702 56.400 0.038 0.000 0.770 77 E CB 1.721 31.491 29.700 0.117 0.000 1.225 77 E HN 0.446 nan 8.360 nan 0.000 0.417 78 P HA -0.109 nan 4.420 nan 0.000 0.242 78 P C 1.016 178.252 177.300 -0.108 0.000 1.197 78 P CA 0.879 63.935 63.100 -0.075 0.000 0.765 78 P CB 0.137 31.782 31.700 -0.092 0.000 0.936 79 T N -3.728 110.739 114.554 -0.144 0.000 3.054 79 T HA 0.092 4.442 4.350 -0.000 0.000 0.259 79 T C 0.955 175.657 174.700 0.003 0.000 1.092 79 T CA 0.032 62.033 62.100 -0.164 0.000 1.121 79 T CB -0.339 68.281 68.868 -0.414 0.000 0.912 79 T HN 0.034 nan 8.240 nan 0.000 0.489 80 K N 2.053 122.474 120.400 0.036 0.000 2.451 80 K HA 0.163 4.483 4.320 -0.000 0.000 0.280 80 K C -0.200 176.415 176.600 0.026 0.000 1.020 80 K CA 0.334 56.651 56.287 0.050 0.000 1.008 80 K CB 0.333 32.855 32.500 0.037 0.000 0.917 80 K HN 0.424 nan 8.250 nan 0.000 0.478 81 Q N 3.373 123.191 119.800 0.031 0.000 2.700 81 Q HA 0.246 4.586 4.340 -0.000 0.000 0.249 81 Q C -0.656 175.346 176.000 0.003 0.000 1.033 81 Q CA -0.304 55.511 55.803 0.019 0.000 0.804 81 Q CB 0.716 29.474 28.738 0.032 0.000 1.164 81 Q HN 0.514 nan 8.270 nan 0.000 0.500 82 I N 3.044 123.608 120.570 -0.010 0.000 2.664 82 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 82 I C 0.189 176.290 176.117 -0.025 0.000 1.154 82 I CA 0.645 61.930 61.300 -0.026 0.000 1.402 82 I CB 0.031 38.012 38.000 -0.031 0.000 1.395 82 I HN 0.349 nan 8.210 nan 0.000 0.545 83 M N 7.222 126.804 119.600 -0.031 0.000 2.762 83 M HA 0.609 5.089 4.480 -0.000 0.000 0.306 83 M C -0.500 175.774 176.300 -0.043 0.000 1.223 83 M CA -0.820 54.460 55.300 -0.034 0.000 0.896 83 M CB 1.631 34.213 32.600 -0.031 0.000 1.684 83 M HN 0.357 nan 8.290 nan 0.000 0.491 84 L N 0.734 121.928 121.223 -0.048 0.000 2.385 84 L HA 0.525 4.865 4.340 -0.000 0.000 0.273 84 L C -0.401 176.432 176.870 -0.063 0.000 0.990 84 L CA -1.085 53.724 54.840 -0.052 0.000 0.821 84 L CB 2.193 44.224 42.059 -0.046 0.000 1.279 84 L HN 0.440 nan 8.230 nan 0.000 0.412 85 V N 3.954 123.831 119.914 -0.061 0.000 2.585 85 V HA 0.027 4.147 4.120 -0.000 0.000 0.296 85 V C 1.086 177.135 176.094 -0.075 0.000 1.035 85 V CA 0.386 62.644 62.300 -0.071 0.000 1.084 85 V CB 1.210 33.000 31.823 -0.056 0.000 0.953 85 V HN 0.921 nan 8.190 nan 0.000 0.483 86 K N 5.462 125.806 120.400 -0.093 0.000 2.262 86 K HA 0.144 4.464 4.320 -0.000 0.000 0.200 86 K C 0.157 176.708 176.600 -0.081 0.000 1.049 86 K CA 0.842 57.081 56.287 -0.080 0.000 0.979 86 K CB 0.150 32.597 32.500 -0.088 0.000 0.773 86 K HN 0.852 nan 8.250 nan 0.000 0.474 87 K N 0.076 120.415 120.400 -0.102 0.000 2.712 87 K HA 0.149 4.469 4.320 -0.000 0.000 0.274 87 K C -1.779 174.684 176.600 -0.229 0.000 1.025 87 K CA -0.762 55.415 56.287 -0.183 0.000 0.904 87 K CB 0.753 33.105 32.500 -0.247 0.000 1.392 87 K HN -0.122 nan 8.250 nan 0.000 0.392 88 E N 1.891 121.944 120.200 -0.246 0.000 2.301 88 E HA 0.298 4.648 4.350 -0.000 0.000 0.275 88 E C -1.061 175.367 176.600 -0.286 0.000 1.030 88 E CA -0.661 55.660 56.400 -0.132 0.000 0.852 88 E CB 0.796 30.467 29.700 -0.048 0.000 1.060 88 E HN 0.363 nan 8.360 nan 0.000 0.401 89 F N 3.165 123.252 119.950 0.228 0.000 2.449 89 F HA 0.223 4.749 4.527 -0.000 0.000 0.329 89 F C -2.042 174.041 175.800 0.473 0.000 1.245 89 F CA -2.162 56.043 58.000 0.341 0.000 1.193 89 F CB 0.894 40.121 39.000 0.379 0.000 1.425 89 F HN 0.196 nan 8.300 nan 0.000 0.544 90 P HA -0.110 nan 4.420 nan 0.000 0.269 90 P C -0.541 176.907 177.300 0.247 0.000 1.215 90 P CA -0.108 63.163 63.100 0.284 0.000 0.780 90 P CB 0.888 32.673 31.700 0.141 0.000 0.898 91 Y N 5.480 125.639 120.300 -0.234 0.000 2.713 91 Y HA 0.012 4.562 4.550 0.000 0.000 0.341 91 Y C -0.855 174.879 175.900 -0.277 0.000 1.167 91 Y CA -1.722 55.941 58.100 -0.729 0.000 1.503 91 Y CB -0.317 37.716 38.460 -0.711 0.000 1.199 91 Y HN 0.350 nan 8.280 nan 0.000 0.525 92 P HA -0.217 nan 4.420 nan 0.000 0.218 92 P C 0.488 177.553 177.300 -0.392 0.000 1.146 92 P CA 1.551 64.439 63.100 -0.354 0.000 0.820 92 P CB 0.048 31.575 31.700 -0.289 0.000 0.778 93 C N -1.341 117.511 119.300 -0.747 0.000 2.470 93 C HA 0.271 4.731 4.460 -0.000 0.000 0.311 93 C C 0.676 175.675 174.990 0.015 0.000 1.387 93 C CA -0.881 57.918 59.018 -0.366 0.000 1.783 93 C CB -2.533 24.976 27.740 -0.385 0.000 2.416 93 C HN 0.224 nan 8.230 nan 0.000 0.558 94 Y N 1.651 121.943 120.300 -0.013 0.000 2.335 94 Y HA 0.333 4.883 4.550 -0.000 0.000 0.331 94 Y C 0.181 176.107 175.900 0.043 0.000 1.094 94 Y CA 0.248 58.414 58.100 0.111 0.000 1.253 94 Y CB 0.327 38.847 38.460 0.099 0.000 1.203 94 Y HN 0.263 nan 8.280 nan 0.000 0.508 95 D N 9.302 129.339 120.400 -0.605 0.000 2.472 95 D HA 0.193 4.833 4.640 -0.000 0.000 0.234 95 D C -1.913 173.861 176.300 -0.876 0.000 1.088 95 D CA -2.351 51.280 54.000 -0.614 0.000 0.882 95 D CB 1.641 42.297 40.800 -0.239 0.000 1.037 95 D HN 0.436 nan 8.370 nan 0.000 0.520 96 P HA -0.151 nan 4.420 nan 0.000 0.223 96 P C 1.030 178.191 177.300 -0.232 0.000 1.144 96 P CA 0.641 63.450 63.100 -0.486 0.000 0.783 96 P CB 0.452 32.027 31.700 -0.208 0.000 0.771 97 A N 0.782 123.461 122.820 -0.235 0.000 1.854 97 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 97 A C 2.156 179.626 177.584 -0.189 0.000 1.192 97 A CA 2.402 54.336 52.037 -0.172 0.000 0.611 97 A CB -1.665 17.251 19.000 -0.139 0.000 0.832 97 A HN 0.359 nan 8.150 nan 0.000 0.442 98 T N -4.959 109.489 114.554 -0.176 0.000 3.122 98 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 98 T C 0.758 175.372 174.700 -0.142 0.000 1.067 98 T CA 0.196 62.197 62.100 -0.165 0.000 0.966 98 T CB 0.084 68.898 68.868 -0.091 0.000 1.002 98 T HN 0.355 nan 8.240 nan 0.000 0.542 99 R N 0.438 120.872 120.500 -0.109 0.000 4.000 99 R HA -0.145 4.194 4.340 -0.000 0.000 0.348 99 R C -0.006 176.451 176.300 0.261 0.000 1.204 99 R CA 0.792 56.964 56.100 0.119 0.000 0.987 99 R CB -2.087 28.216 30.300 0.004 0.000 1.446 99 R HN 0.769 nan 8.270 nan 0.000 0.555 100 E N 0.255 120.539 120.200 0.140 0.000 2.392 100 E HA 0.221 4.571 4.350 -0.000 0.000 0.264 100 E C 1.059 177.842 176.600 0.304 0.000 1.024 100 E CA 0.956 57.464 56.400 0.180 0.000 0.903 100 E CB 0.263 30.023 29.700 0.099 0.000 0.963 100 E HN 0.354 nan 8.360 nan 0.000 0.432 101 G N 3.988 112.935 108.800 0.246 0.000 2.258 101 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.274 101 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.274 101 G C -0.052 174.921 174.900 0.121 0.000 1.021 101 G CA 0.546 45.728 45.100 0.137 0.000 0.798 101 G HN 0.674 nan 8.290 nan 0.000 0.507 102 D N 0.307 120.790 120.400 0.139 0.000 2.385 102 D HA 0.425 5.065 4.640 -0.000 0.000 0.260 102 D C 0.555 176.737 176.300 -0.195 0.000 1.326 102 D CA 0.504 54.459 54.000 -0.074 0.000 1.023 102 D CB -0.337 40.561 40.800 0.163 0.000 1.083 102 D HN 0.445 nan 8.370 nan 0.000 0.517 103 L N 2.642 123.701 121.223 -0.274 0.000 2.591 103 L HA 0.409 4.749 4.340 -0.000 0.000 0.257 103 L C -0.459 176.409 176.870 -0.002 0.000 0.935 103 L CA -0.828 53.927 54.840 -0.142 0.000 0.873 103 L CB 2.275 44.187 42.059 -0.245 0.000 1.397 103 L HN 0.035 nan 8.230 nan 0.000 0.414 104 K N 2.443 122.939 120.400 0.160 0.000 2.535 104 K HA 0.585 4.905 4.320 -0.000 0.000 0.251 104 K C -2.095 174.731 176.600 0.377 0.000 0.942 104 K CA -0.738 55.722 56.287 0.290 0.000 0.798 104 K CB 2.458 35.026 32.500 0.114 0.000 1.267 104 K HN 0.398 nan 8.250 nan 0.000 0.434 105 L N 5.500 127.038 121.223 0.525 0.000 2.265 105 L HA 0.440 4.780 4.340 -0.000 0.000 0.289 105 L C -1.076 176.101 176.870 0.512 0.000 1.033 105 L CA -0.400 54.712 54.840 0.453 0.000 0.814 105 L CB 1.141 43.364 42.059 0.273 0.000 1.203 105 L HN 0.550 nan 8.230 nan 0.000 0.423 106 L N 4.499 125.932 121.223 0.350 0.000 2.264 106 L HA 0.476 4.816 4.340 -0.000 0.000 0.289 106 L C 0.070 176.925 176.870 -0.025 0.000 1.044 106 L CA -0.398 54.553 54.840 0.184 0.000 0.807 106 L CB 1.222 43.334 42.059 0.087 0.000 1.192 106 L HN 0.596 nan 8.230 nan 0.000 0.425 107 Q N 3.697 123.373 119.800 -0.207 0.000 2.256 107 Q HA 0.516 4.856 4.340 -0.000 0.000 0.254 107 Q C -1.188 174.582 176.000 -0.384 0.000 0.916 107 Q CA -0.593 54.764 55.803 -0.744 0.000 0.932 107 Q CB 1.328 29.639 28.738 -0.712 0.000 1.207 107 Q HN 0.588 nan 8.270 nan 0.000 0.426 108 L N 3.086 124.071 121.223 -0.397 0.000 2.334 108 L HA 0.257 4.597 4.340 -0.000 0.000 0.277 108 L C 1.664 178.431 176.870 -0.172 0.000 1.075 108 L CA -0.425 54.288 54.840 -0.212 0.000 0.804 108 L CB 1.379 43.345 42.059 -0.155 0.000 1.174 108 L HN 0.908 nan 8.230 nan 0.000 0.438 109 T N -0.977 113.511 114.554 -0.110 0.000 2.759 109 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 109 T C 0.496 175.156 174.700 -0.067 0.000 1.042 109 T CA 0.978 63.030 62.100 -0.079 0.000 1.140 109 T CB -0.137 68.697 68.868 -0.057 0.000 0.864 109 T HN 0.544 nan 8.240 nan 0.000 0.455 110 E N 0.065 120.227 120.200 -0.064 0.000 2.277 110 E HA 0.580 4.930 4.350 -0.000 0.000 0.266 110 E C -0.813 175.759 176.600 -0.047 0.000 0.901 110 E CA -0.856 55.517 56.400 -0.045 0.000 0.782 110 E CB 1.591 31.274 29.700 -0.029 0.000 1.228 110 E HN 0.243 nan 8.360 nan 0.000 0.424 111 K N 0.756 121.139 120.400 -0.028 0.000 2.258 111 K HA 0.561 4.881 4.320 -0.000 0.000 0.264 111 K C -0.399 176.200 176.600 -0.000 0.000 1.007 111 K CA -0.483 55.795 56.287 -0.015 0.000 0.941 111 K CB 0.846 33.348 32.500 0.003 0.000 0.966 111 K HN 0.527 nan 8.250 nan 0.000 0.480 112 A N 2.453 125.281 122.820 0.014 0.000 2.327 112 A HA 0.205 4.525 4.320 -0.000 0.000 0.283 112 A C -0.587 177.020 177.584 0.037 0.000 1.127 112 A CA -0.549 51.504 52.037 0.028 0.000 0.810 112 A CB 0.294 19.320 19.000 0.043 0.000 1.066 112 A HN 0.635 nan 8.150 nan 0.000 0.492 113 K N 2.338 122.761 120.400 0.039 0.000 2.250 113 K HA 0.314 4.634 4.320 -0.000 0.000 0.285 113 K C -0.701 175.932 176.600 0.055 0.000 1.097 113 K CA 0.308 56.620 56.287 0.042 0.000 0.913 113 K CB 0.341 32.865 32.500 0.039 0.000 1.179 113 K HN 0.610 nan 8.250 nan 0.000 0.462 114 I N 4.081 124.681 120.570 0.051 0.000 2.556 114 I HA -0.027 4.143 4.170 -0.000 0.000 0.284 114 I C 0.333 176.475 176.117 0.041 0.000 1.114 114 I CA 0.178 61.510 61.300 0.054 0.000 1.418 114 I CB 0.313 38.344 38.000 0.052 0.000 1.394 114 I HN 0.800 nan 8.210 nan 0.000 0.552 115 N N 4.017 122.737 118.700 0.034 0.000 3.378 115 N HA 0.152 4.892 4.740 -0.000 0.000 0.294 115 N C -0.032 175.416 175.510 -0.103 0.000 1.544 115 N CA -1.006 52.039 53.050 -0.008 0.000 0.872 115 N CB 0.546 39.065 38.487 0.054 0.000 1.670 115 N HN 0.309 nan 8.380 nan 0.000 0.551 116 K N -1.135 119.086 120.400 -0.299 0.000 2.281 116 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 116 K C 0.120 176.367 176.600 -0.589 0.000 1.046 116 K CA 1.485 57.461 56.287 -0.519 0.000 0.938 116 K CB -0.238 31.791 32.500 -0.785 0.000 0.737 116 K HN 0.618 nan 8.250 nan 0.000 0.458 117 Y N -1.145 119.161 120.300 0.010 0.000 2.458 117 Y HA 0.173 4.723 4.550 -0.000 0.000 0.254 117 Y C 0.178 176.118 175.900 0.067 0.000 1.120 117 Y CA -0.525 57.593 58.100 0.030 0.000 1.282 117 Y CB 1.072 39.505 38.460 -0.045 0.000 1.109 117 Y HN -0.279 nan 8.280 nan 0.000 0.526 118 V N 1.901 121.905 119.914 0.151 0.000 2.385 118 V HA 0.324 4.444 4.120 -0.000 0.000 0.277 118 V C -0.111 176.042 176.094 0.100 0.000 1.012 118 V CA -0.608 61.771 62.300 0.132 0.000 0.832 118 V CB 0.952 32.851 31.823 0.128 0.000 1.028 118 V HN 0.312 nan 8.190 nan 0.000 0.436 119 T N 2.291 116.914 114.554 0.114 0.000 2.927 119 T HA 0.798 5.148 4.350 -0.000 0.000 0.286 119 T C -0.444 174.350 174.700 0.157 0.000 1.040 119 T CA -0.809 61.363 62.100 0.119 0.000 1.010 119 T CB 2.141 71.077 68.868 0.113 0.000 1.177 119 T HN 0.221 nan 8.240 nan 0.000 0.546 120 I N 1.364 122.027 120.570 0.154 0.000 2.354 120 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 120 I C -0.786 175.430 176.117 0.166 0.000 0.989 120 I CA -1.110 60.295 61.300 0.174 0.000 1.188 120 I CB 1.706 39.814 38.000 0.179 0.000 1.342 120 I HN 0.463 nan 8.210 nan 0.000 0.457 121 L N 7.615 128.893 121.223 0.092 0.000 2.281 121 L HA 0.296 4.636 4.340 -0.000 0.000 0.285 121 L C 0.011 176.977 176.870 0.160 0.000 1.074 121 L CA 0.204 54.995 54.840 -0.081 0.000 0.817 121 L CB 0.116 41.946 42.059 -0.381 0.000 1.168 121 L HN 0.453 nan 8.230 nan 0.000 0.434 122 H N 4.693 123.759 119.070 -0.006 0.000 2.707 122 H HA 0.236 4.792 4.556 -0.000 0.000 0.359 122 H C -0.292 175.114 175.328 0.130 0.000 1.113 122 H CA -1.006 55.070 56.048 0.047 0.000 1.422 122 H CB 0.764 30.535 29.762 0.016 0.000 1.443 122 H HN 0.499 nan 8.280 nan 0.000 0.591 123 L N 3.603 124.950 121.223 0.207 0.000 2.418 123 L HA 0.189 4.529 4.340 -0.000 0.000 0.265 123 L C -1.906 175.005 176.870 0.070 0.000 1.143 123 L CA -2.096 52.816 54.840 0.119 0.000 0.809 123 L CB 0.220 42.286 42.059 0.013 0.000 1.124 123 L HN 0.431 nan 8.230 nan 0.000 0.456 124 P HA 0.013 nan 4.420 nan 0.000 0.266 124 P C -0.100 177.198 177.300 -0.004 0.000 1.195 124 P CA -0.190 62.910 63.100 0.000 0.000 0.768 124 P CB 0.509 32.179 31.700 -0.050 0.000 0.838 125 K N 1.841 122.244 120.400 0.006 0.000 2.062 125 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 125 K C 0.472 177.065 176.600 -0.011 0.000 1.051 125 K CA 1.527 57.813 56.287 -0.001 0.000 0.941 125 K CB -0.012 32.492 32.500 0.006 0.000 0.719 125 K HN 0.519 nan 8.250 nan 0.000 0.440 126 K N -0.855 119.538 120.400 -0.011 0.000 2.395 126 K HA 0.364 4.684 4.320 -0.000 0.000 0.247 126 K C 0.152 176.739 176.600 -0.020 0.000 0.973 126 K CA -0.575 55.703 56.287 -0.015 0.000 0.828 126 K CB 1.871 34.365 32.500 -0.011 0.000 1.272 126 K HN -0.022 nan 8.250 nan 0.000 0.439 127 G N 1.699 110.486 108.800 -0.021 0.000 3.541 127 G HA2 0.035 3.995 3.960 -0.000 0.000 0.253 127 G HA3 0.035 3.995 3.960 -0.000 0.000 0.253 127 G C -0.431 174.455 174.900 -0.023 0.000 1.017 127 G CA -0.216 44.869 45.100 -0.026 0.000 1.832 127 G HN 0.426 nan 8.290 nan 0.000 0.649 128 D N 0.199 120.587 120.400 -0.020 0.000 2.377 128 D HA 0.226 4.866 4.640 -0.000 0.000 0.245 128 D C -0.384 175.908 176.300 -0.014 0.000 1.196 128 D CA 0.114 54.105 54.000 -0.015 0.000 0.962 128 D CB 1.561 42.355 40.800 -0.012 0.000 1.127 128 D HN 0.268 nan 8.370 nan 0.000 0.471 129 D N -0.102 120.292 120.400 -0.010 0.000 2.425 129 D HA 0.216 4.856 4.640 -0.000 0.000 0.240 129 D C -0.832 175.465 176.300 -0.006 0.000 1.080 129 D CA -0.650 53.346 54.000 -0.006 0.000 0.836 129 D CB 1.070 41.867 40.800 -0.005 0.000 1.125 129 D HN -0.088 nan 8.370 nan 0.000 0.525 130 V N 4.361 124.271 119.914 -0.006 0.000 2.584 130 V HA -0.045 4.075 4.120 -0.000 0.000 0.303 130 V C 1.065 177.155 176.094 -0.006 0.000 1.035 130 V CA 0.200 62.495 62.300 -0.008 0.000 1.172 130 V CB 0.137 31.951 31.823 -0.015 0.000 0.896 130 V HN 0.513 nan 8.190 nan 0.000 0.486 131 K N 6.310 126.706 120.400 -0.006 0.000 2.326 131 K HA 0.243 4.563 4.320 -0.000 0.000 0.275 131 K C -2.417 174.181 176.600 -0.004 0.000 1.018 131 K CA -1.598 54.686 56.287 -0.005 0.000 0.962 131 K CB 0.704 33.201 32.500 -0.005 0.000 0.953 131 K HN 0.391 nan 8.250 nan 0.000 0.475 132 P HA -0.013 nan 4.420 nan 0.000 0.265 132 P C 0.162 177.461 177.300 -0.001 0.000 1.193 132 P CA 0.871 63.971 63.100 -0.000 0.000 0.765 132 P CB 0.770 32.469 31.700 -0.001 0.000 0.823 133 G N 1.656 110.456 108.800 -0.000 0.000 2.313 133 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 133 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 133 G C 0.402 175.299 174.900 -0.005 0.000 1.023 133 G CA -0.019 45.081 45.100 -0.000 0.000 0.626 133 G HN 0.591 nan 8.290 nan 0.000 0.503 134 T N 2.846 117.395 114.554 -0.008 0.000 2.934 134 T HA 0.375 4.725 4.350 -0.000 0.000 0.321 134 T C 0.791 175.480 174.700 -0.018 0.000 1.080 134 T CA 0.721 62.813 62.100 -0.013 0.000 1.132 134 T CB 0.473 69.331 68.868 -0.016 0.000 1.039 134 T HN 0.358 nan 8.240 nan 0.000 0.543 135 M N 2.425 122.013 119.600 -0.019 0.000 2.188 135 M HA 0.422 4.902 4.480 -0.000 0.000 0.357 135 M C -0.423 175.857 176.300 -0.034 0.000 1.204 135 M CA -0.440 54.846 55.300 -0.023 0.000 1.095 135 M CB 0.801 33.392 32.600 -0.016 0.000 1.604 135 M HN 0.637 nan 8.290 nan 0.000 0.464 136 c N 0.980 119.551 118.600 -0.047 0.000 3.285 136 c HA 0.755 5.325 4.570 -0.000 0.000 0.320 136 c C -1.002 173.051 174.090 -0.062 0.000 1.411 136 c CA -0.915 55.374 56.329 -0.066 0.000 1.429 136 c CB 2.543 44.984 42.510 -0.115 0.000 1.812 136 c HN 0.827 nan 8.230 nan 0.000 0.454 137 Q N 0.222 119.984 119.800 -0.063 0.000 2.462 137 Q HA 0.840 5.180 4.340 -0.000 0.000 0.285 137 Q C -1.904 174.074 176.000 -0.036 0.000 1.035 137 Q CA -0.578 55.202 55.803 -0.040 0.000 0.799 137 Q CB 1.800 30.529 28.738 -0.014 0.000 1.452 137 Q HN 0.517 nan 8.270 nan 0.000 0.404 138 V N -0.171 119.739 119.914 -0.008 0.000 2.760 138 V HA 0.871 4.991 4.120 -0.000 0.000 0.309 138 V C -0.895 175.208 176.094 0.014 0.000 1.077 138 V CA -0.676 61.644 62.300 0.033 0.000 0.910 138 V CB 1.682 33.566 31.823 0.101 0.000 1.008 138 V HN 1.005 nan 8.190 nan 0.000 0.424 139 A N 2.384 125.202 122.820 -0.003 0.000 2.380 139 A HA 1.088 5.408 4.320 -0.000 0.000 0.315 139 A C 0.033 177.542 177.584 -0.125 0.000 1.101 139 A CA -0.095 51.879 52.037 -0.104 0.000 0.771 139 A CB 2.065 20.960 19.000 -0.176 0.000 1.287 139 A HN 1.845 nan 8.150 nan 0.000 0.436 140 G N -1.003 107.639 108.800 -0.263 0.000 2.328 140 G HA2 0.385 4.345 3.960 -0.000 0.000 0.295 140 G HA3 0.385 4.345 3.960 -0.000 0.000 0.295 140 G C -0.681 174.091 174.900 -0.215 0.000 1.413 140 G CA -0.629 44.362 45.100 -0.181 0.000 0.817 140 G HN 0.733 nan 8.290 nan 0.000 0.546 141 W N 1.181 122.509 121.300 0.047 0.000 3.325 141 W HA 0.343 5.002 4.660 -0.000 0.000 0.370 141 W C 1.269 177.871 176.519 0.138 0.000 1.169 141 W CA -0.167 57.227 57.345 0.082 0.000 1.874 141 W CB 0.658 30.175 29.460 0.094 0.000 1.076 141 W HN 0.824 nan 8.180 nan 0.000 0.684 142 G N 1.911 110.883 108.800 0.287 0.000 2.744 142 G HA2 0.118 4.078 3.960 -0.000 0.000 0.257 142 G HA3 0.118 4.078 3.960 -0.000 0.000 0.257 142 G C 0.338 175.370 174.900 0.219 0.000 1.244 142 G CA -0.494 44.748 45.100 0.237 0.000 0.916 142 G HN 0.220 nan 8.290 nan 0.000 0.564 143 R N -1.666 118.949 120.500 0.193 0.000 2.726 143 R HA 0.563 4.902 4.340 -0.000 0.000 0.272 143 R C 0.580 176.947 176.300 0.111 0.000 1.097 143 R CA 0.202 56.396 56.100 0.156 0.000 1.198 143 R CB 0.207 30.595 30.300 0.145 0.000 1.114 143 R HN 0.661 nan 8.270 nan 0.000 0.550 144 T N -3.911 110.700 114.554 0.094 0.000 2.718 144 T HA 0.224 4.574 4.350 -0.000 0.000 0.267 144 T C 0.618 175.400 174.700 0.138 0.000 0.957 144 T CA -0.432 61.724 62.100 0.094 0.000 1.025 144 T CB 1.037 69.948 68.868 0.072 0.000 1.355 144 T HN 0.777 nan 8.240 nan 0.000 0.572 145 H N -0.162 118.919 119.070 0.017 0.000 2.337 145 H HA 0.103 4.659 4.556 -0.000 0.000 0.311 145 H C 1.933 177.264 175.328 0.005 0.000 1.054 145 H CA 0.821 56.877 56.048 0.013 0.000 1.385 145 H CB 0.072 29.840 29.762 0.011 0.000 1.437 145 H HN 0.604 nan 8.280 nan 0.000 0.553 146 N N 0.480 119.194 118.700 0.024 0.000 2.021 146 N HA -0.145 4.595 4.740 -0.000 0.000 0.198 146 N C 0.470 175.957 175.510 -0.038 0.000 1.041 146 N CA 1.663 54.672 53.050 -0.068 0.000 0.862 146 N CB -0.099 38.364 38.487 -0.040 0.000 1.048 146 N HN 0.074 nan 8.380 nan 0.000 0.427 147 S N -2.083 113.613 115.700 -0.007 0.000 2.745 147 S HA 0.698 5.168 4.470 -0.000 0.000 0.292 147 S C 0.874 175.484 174.600 0.016 0.000 1.127 147 S CA -0.327 57.864 58.200 -0.014 0.000 1.007 147 S CB 1.806 64.982 63.200 -0.041 0.000 1.165 147 S HN 0.344 nan 8.310 nan 0.000 0.544 148 A N 0.270 123.091 122.820 0.002 0.000 2.026 148 A HA 0.423 4.743 4.320 -0.000 0.000 0.198 148 A C 1.072 178.672 177.584 0.028 0.000 1.390 148 A CA -0.015 52.041 52.037 0.032 0.000 0.915 148 A CB -0.504 18.516 19.000 0.032 0.000 0.974 148 A HN 0.543 nan 8.150 nan 0.000 0.477 152 S N 1.154 117.004 115.700 0.250 0.000 2.549 152 S HA -0.024 4.446 4.470 -0.000 0.000 0.286 152 S C 0.813 175.573 174.600 0.267 0.000 1.314 152 S CA 1.012 59.300 58.200 0.146 0.000 1.062 152 S CB 0.868 64.138 63.200 0.118 0.000 0.865 152 S HN 0.448 nan 8.310 nan 0.000 0.498 153 D N 2.580 123.037 120.400 0.095 0.000 2.194 153 D HA 0.001 4.640 4.640 -0.000 0.000 0.204 153 D C 0.838 177.281 176.300 0.239 0.000 0.964 153 D CA 1.182 55.274 54.000 0.154 0.000 0.846 153 D CB 0.078 40.878 40.800 -0.001 0.000 0.962 153 D HN 0.674 nan 8.370 nan 0.000 0.490 154 T N -1.240 113.350 114.554 0.061 0.000 2.925 154 T HA 0.433 4.783 4.350 -0.000 0.000 0.285 154 T C -0.016 174.429 174.700 -0.425 0.000 1.021 154 T CA -1.124 60.836 62.100 -0.234 0.000 1.042 154 T CB 1.629 70.284 68.868 -0.356 0.000 1.037 154 T HN 0.026 nan 8.240 nan 0.000 0.481 155 L N 2.072 122.819 121.223 -0.792 0.000 2.499 155 L HA 0.399 4.739 4.340 -0.000 0.000 0.273 155 L C 0.193 176.778 176.870 -0.475 0.000 1.195 155 L CA 0.512 54.756 54.840 -0.993 0.000 0.882 155 L CB -0.359 41.208 42.059 -0.819 0.000 1.133 155 L HN 0.717 nan 8.230 nan 0.000 0.483 156 R N 3.533 123.774 120.500 -0.431 0.000 2.930 156 R HA 0.715 5.055 4.340 -0.000 0.000 0.257 156 R C -1.144 175.048 176.300 -0.179 0.000 1.107 156 R CA -0.936 55.036 56.100 -0.212 0.000 0.999 156 R CB 1.811 32.034 30.300 -0.128 0.000 1.209 156 R HN 0.729 nan 8.270 nan 0.000 0.486 157 E N 0.612 120.752 120.200 -0.099 0.000 2.375 157 E HA 0.388 4.738 4.350 -0.000 0.000 0.280 157 E C -2.029 174.552 176.600 -0.031 0.000 0.972 157 E CA -0.704 55.656 56.400 -0.066 0.000 0.782 157 E CB 2.735 32.393 29.700 -0.069 0.000 1.229 157 E HN 0.237 nan 8.360 nan 0.000 0.439 158 V N 2.946 122.852 119.914 -0.013 0.000 2.876 158 V HA 0.524 4.643 4.120 -0.000 0.000 0.312 158 V C -1.497 174.595 176.094 -0.003 0.000 1.085 158 V CA -0.691 61.608 62.300 -0.001 0.000 0.945 158 V CB 2.056 33.887 31.823 0.014 0.000 1.017 158 V HN 0.777 nan 8.190 nan 0.000 0.428 159 N N 6.651 125.349 118.700 -0.003 0.000 2.420 159 N HA 0.566 5.306 4.740 -0.000 0.000 0.249 159 N C -0.433 175.074 175.510 -0.005 0.000 1.033 159 N CA -0.453 52.593 53.050 -0.008 0.000 0.944 159 N CB 0.933 39.416 38.487 -0.006 0.000 1.113 159 N HN 0.702 nan 8.380 nan 0.000 0.502 160 I N -1.394 119.166 120.570 -0.016 0.000 2.957 160 I HA 0.639 4.809 4.170 -0.000 0.000 0.310 160 I C -0.529 175.574 176.117 -0.023 0.000 1.063 160 I CA -0.570 60.724 61.300 -0.010 0.000 1.033 160 I CB 1.785 39.786 38.000 0.001 0.000 1.230 160 I HN 0.187 nan 8.210 nan 0.000 0.447 161 T N 3.868 118.419 114.554 -0.006 0.000 2.885 161 T HA 0.624 4.974 4.350 -0.000 0.000 0.285 161 T C 0.016 174.716 174.700 -0.000 0.000 1.019 161 T CA -0.287 61.808 62.100 -0.007 0.000 1.010 161 T CB 1.653 70.524 68.868 0.005 0.000 1.022 161 T HN 0.413 nan 8.240 nan 0.000 0.466 162 I N 3.228 123.792 120.570 -0.009 0.000 2.556 162 I HA 0.128 4.298 4.170 -0.000 0.000 0.284 162 I C 0.240 176.371 176.117 0.023 0.000 1.114 162 I CA -0.123 61.178 61.300 0.003 0.000 1.418 162 I CB 0.093 38.089 38.000 -0.007 0.000 1.394 162 I HN 0.379 nan 8.210 nan 0.000 0.552 163 I N 4.745 125.341 120.570 0.045 0.000 2.440 163 I HA 0.133 4.303 4.170 -0.000 0.000 0.294 163 I C 0.571 176.701 176.117 0.021 0.000 0.995 163 I CA -0.453 60.872 61.300 0.043 0.000 1.306 163 I CB 0.736 38.784 38.000 0.080 0.000 1.407 163 I HN 0.599 nan 8.210 nan 0.000 0.501 164 D N 4.752 125.150 120.400 -0.003 0.000 2.493 164 D HA -0.060 4.579 4.640 -0.000 0.000 0.240 164 D C 1.279 177.571 176.300 -0.013 0.000 1.142 164 D CA 0.086 54.079 54.000 -0.010 0.000 0.872 164 D CB 1.126 41.913 40.800 -0.022 0.000 1.173 164 D HN 0.523 nan 8.370 nan 0.000 0.467 165 R N 3.754 124.255 120.500 0.002 0.000 2.103 165 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 165 R C 1.749 178.049 176.300 -0.000 0.000 1.142 165 R CA 1.503 57.610 56.100 0.012 0.000 0.960 165 R CB 0.130 30.439 30.300 0.016 0.000 0.858 165 R HN 0.437 nan 8.270 nan 0.000 0.439 166 K N -0.290 120.102 120.400 -0.014 0.000 2.147 166 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 166 K C 1.987 178.553 176.600 -0.057 0.000 1.049 166 K CA 1.457 57.732 56.287 -0.020 0.000 0.936 166 K CB 0.042 32.531 32.500 -0.018 0.000 0.722 166 K HN 0.059 nan 8.250 nan 0.000 0.446 167 V N 1.412 121.265 119.914 -0.102 0.000 2.307 167 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 167 V C 2.273 178.107 176.094 -0.434 0.000 1.045 167 V CA 1.709 63.863 62.300 -0.243 0.000 1.024 167 V CB -0.562 31.117 31.823 -0.239 0.000 0.651 167 V HN 0.573 nan 8.190 nan 0.000 0.449 168 c N -0.264 118.204 118.600 -0.219 0.000 2.449 168 c HA 0.255 4.825 4.570 -0.000 0.000 0.322 168 c C 1.034 175.243 174.090 0.197 0.000 1.309 168 c CA -0.449 55.867 56.329 -0.021 0.000 1.657 168 c CB -2.108 40.553 42.510 0.252 0.000 1.718 168 c HN 0.505 nan 8.230 nan 0.000 0.596 169 N N 1.493 120.238 118.700 0.074 0.000 2.541 169 N HA 0.128 4.868 4.740 -0.000 0.000 0.297 169 N C 0.231 175.794 175.510 0.088 0.000 1.503 169 N CA 0.040 53.164 53.050 0.123 0.000 0.919 169 N CB -0.333 38.197 38.487 0.073 0.000 1.305 169 N HN 0.566 nan 8.380 nan 0.000 0.501 170 N N -0.459 118.330 118.700 0.148 0.000 2.339 170 N HA -0.282 4.457 4.740 -0.000 0.000 0.228 170 N C 0.082 175.597 175.510 0.009 0.000 1.313 170 N CA 1.864 54.981 53.050 0.113 0.000 0.930 170 N CB -0.368 38.209 38.487 0.150 0.000 1.289 170 N HN 0.556 nan 8.380 nan 0.000 0.622 171 H N -2.693 116.336 119.070 -0.068 0.000 3.892 171 H HA 0.464 5.020 4.556 -0.000 0.000 0.288 171 H C 0.242 175.464 175.328 -0.175 0.000 1.526 171 H CA -0.561 55.387 56.048 -0.167 0.000 1.387 171 H CB -0.385 29.328 29.762 -0.081 0.000 0.780 171 H HN -0.038 nan 8.280 nan 0.000 0.713 172 Y N 0.252 120.679 120.300 0.211 0.000 2.262 172 Y HA 0.033 4.583 4.550 -0.000 0.000 0.368 172 Y C 0.824 176.785 175.900 0.102 0.000 1.352 172 Y CA -0.242 57.937 58.100 0.133 0.000 1.760 172 Y CB -0.094 38.454 38.460 0.147 0.000 1.627 172 Y HN 0.526 nan 8.280 nan 0.000 0.606 173 N N 1.490 120.255 118.700 0.108 0.000 2.750 173 N HA -0.162 4.577 4.740 -0.000 0.000 0.307 173 N C -2.719 172.861 175.510 0.116 0.000 1.174 173 N CA -0.501 52.592 53.050 0.073 0.000 0.751 173 N CB -0.586 37.932 38.487 0.051 0.000 1.005 173 N HN 0.315 nan 8.380 nan 0.000 0.570 174 P HA 0.176 nan 4.420 nan 0.000 0.272 174 P C -0.682 176.633 177.300 0.025 0.000 1.230 174 P CA -0.567 62.519 63.100 -0.024 0.000 0.788 174 P CB 0.694 32.286 31.700 -0.179 0.000 0.949 175 V N 2.961 122.883 119.914 0.013 0.000 2.439 175 V HA 0.204 4.323 4.120 -0.000 0.000 0.282 175 V C 0.191 176.307 176.094 0.038 0.000 1.039 175 V CA -0.484 61.839 62.300 0.038 0.000 0.913 175 V CB 1.109 32.949 31.823 0.029 0.000 0.983 175 V HN 0.356 nan 8.190 nan 0.000 0.460 176 I N 4.676 125.271 120.570 0.042 0.000 2.304 176 I HA 0.526 4.696 4.170 -0.000 0.000 0.291 176 I C 0.954 177.094 176.117 0.039 0.000 1.018 176 I CA 0.667 61.989 61.300 0.037 0.000 1.260 176 I CB 1.055 39.067 38.000 0.020 0.000 1.390 176 I HN 0.690 nan 8.210 nan 0.000 0.475 177 G N 5.111 113.937 108.800 0.043 0.000 2.537 177 G HA2 0.425 4.385 3.960 -0.000 0.000 0.297 177 G HA3 0.425 4.385 3.960 -0.000 0.000 0.297 177 G C 0.707 175.623 174.900 0.027 0.000 1.310 177 G CA -0.673 44.447 45.100 0.033 0.000 1.027 177 G HN 0.567 nan 8.290 nan 0.000 0.505 178 M N 0.334 119.942 119.600 0.014 0.000 2.549 178 M HA 0.000 4.480 4.480 -0.000 0.000 0.260 178 M C 1.040 177.340 176.300 0.000 0.000 1.076 178 M CA 0.689 55.992 55.300 0.004 0.000 1.090 178 M CB -0.044 32.551 32.600 -0.008 0.000 1.418 178 M HN 0.303 nan 8.290 nan 0.000 0.486 179 N N 0.268 118.975 118.700 0.012 0.000 2.251 179 N HA 0.291 5.031 4.740 -0.000 0.000 0.217 179 N C -0.439 175.121 175.510 0.084 0.000 1.124 179 N CA 0.355 53.420 53.050 0.024 0.000 0.843 179 N CB 0.564 39.053 38.487 0.004 0.000 1.024 179 N HN 0.371 nan 8.380 nan 0.000 0.501 180 M N 0.156 119.792 119.600 0.060 0.000 2.593 180 M HA 0.425 4.905 4.480 -0.000 0.000 0.290 180 M C -0.835 175.496 176.300 0.053 0.000 1.244 180 M CA -1.089 54.247 55.300 0.059 0.000 0.857 180 M CB 3.234 35.856 32.600 0.038 0.000 1.738 180 M HN -0.222 nan 8.290 nan 0.000 0.461 181 V N -1.696 118.265 119.914 0.078 0.000 2.789 181 V HA 0.697 4.817 4.120 -0.000 0.000 0.311 181 V C -1.076 175.102 176.094 0.139 0.000 1.073 181 V CA -0.754 61.597 62.300 0.085 0.000 0.921 181 V CB 1.511 33.375 31.823 0.069 0.000 1.009 181 V HN 1.005 nan 8.190 nan 0.000 0.426 182 c N 3.878 122.546 118.600 0.114 0.000 2.350 182 c HA 0.982 5.551 4.570 -0.000 0.000 0.348 182 c C 0.750 174.932 174.090 0.153 0.000 1.260 182 c CA 0.579 57.003 56.329 0.158 0.000 1.966 182 c CB 0.368 42.967 42.510 0.147 0.000 2.380 182 c HN 1.392 nan 8.230 nan 0.000 0.535 183 A N 2.508 125.458 122.820 0.216 0.000 2.527 183 A HA 1.028 5.348 4.320 -0.000 0.000 0.293 183 A C 0.010 177.681 177.584 0.146 0.000 1.117 183 A CA 0.305 52.405 52.037 0.105 0.000 0.723 183 A CB 1.374 20.320 19.000 -0.089 0.000 1.313 183 A HN 1.883 nan 8.150 nan 0.000 0.411 184 G N -0.804 108.044 108.800 0.080 0.000 2.295 184 G HA2 0.503 4.463 3.960 -0.000 0.000 0.155 184 G HA3 0.503 4.463 3.960 -0.000 0.000 0.155 184 G C -0.392 174.539 174.900 0.052 0.000 1.307 184 G CA 0.510 45.657 45.100 0.079 0.000 1.140 184 G HN 2.083 nan 8.290 nan 0.000 0.470 185 S N -0.850 114.880 115.700 0.050 0.000 2.548 185 S HA 0.591 5.061 4.470 -0.000 0.000 0.276 185 S C 1.285 175.911 174.600 0.043 0.000 1.129 185 S CA -0.047 58.176 58.200 0.038 0.000 0.931 185 S CB 1.350 64.564 63.200 0.023 0.000 1.068 185 S HN 0.882 nan 8.310 nan 0.000 0.480 186 L N 3.836 125.089 121.223 0.050 0.000 2.042 186 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 186 L C 2.706 179.589 176.870 0.023 0.000 1.076 186 L CA 1.414 56.291 54.840 0.060 0.000 0.749 186 L CB -0.402 41.693 42.059 0.059 0.000 0.893 186 L HN 0.657 nan 8.230 nan 0.000 0.432 187 R N -0.213 120.296 120.500 0.014 0.000 2.055 187 R HA 0.075 4.415 4.340 -0.000 0.000 0.228 187 R C -0.122 176.171 176.300 -0.012 0.000 1.143 187 R CA 0.192 56.292 56.100 0.000 0.000 0.945 187 R CB 0.000 30.303 30.300 0.005 0.000 0.841 187 R HN 0.171 nan 8.270 nan 0.000 0.429 188 R N 1.551 122.057 120.500 0.009 0.000 1.317 188 R HA -0.113 4.227 4.340 -0.000 0.000 0.418 188 R C -1.446 174.877 176.300 0.039 0.000 1.296 188 R CA 0.285 56.398 56.100 0.022 0.000 0.915 188 R CB -1.212 29.102 30.300 0.022 0.000 2.946 188 R HN 0.454 nan 8.270 nan 0.000 0.503 189 D N 0.022 120.451 120.400 0.049 0.000 2.755 189 D HA 0.329 4.969 4.640 -0.000 0.000 0.277 189 D C -1.035 175.320 176.300 0.090 0.000 1.261 189 D CA 0.191 54.239 54.000 0.080 0.000 0.759 189 D CB 1.417 42.252 40.800 0.057 0.000 1.279 189 D HN 0.382 nan 8.370 nan 0.000 0.420 190 S N -0.469 115.304 115.700 0.122 0.000 2.608 190 S HA 0.879 5.349 4.470 -0.000 0.000 0.291 190 S C -0.046 174.605 174.600 0.084 0.000 1.146 190 S CA -0.521 57.748 58.200 0.115 0.000 1.043 190 S CB 1.198 64.494 63.200 0.160 0.000 1.037 190 S HN 0.624 nan 8.310 nan 0.000 0.520 191 c N 0.691 119.345 118.600 0.091 0.000 3.308 191 c HA 0.531 5.100 4.570 -0.000 0.000 0.360 191 c C 0.436 174.593 174.090 0.111 0.000 1.695 191 c CA -1.202 55.181 56.329 0.092 0.000 1.366 191 c CB 0.603 43.166 42.510 0.088 0.000 2.121 191 c HN 1.041 nan 8.230 nan 0.000 0.442 192 N N 0.303 119.070 118.700 0.112 0.000 2.332 192 N HA 0.296 5.036 4.740 -0.000 0.000 0.274 192 N C 0.981 176.573 175.510 0.136 0.000 1.351 192 N CA 1.302 54.424 53.050 0.121 0.000 0.875 192 N CB -0.081 38.474 38.487 0.113 0.000 1.140 192 N HN 1.130 nan 8.380 nan 0.000 0.489 193 G N 3.429 112.308 108.800 0.131 0.000 2.481 193 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.200 193 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.200 193 G C 0.561 175.555 174.900 0.156 0.000 1.012 193 G CA -0.000 45.178 45.100 0.130 0.000 0.676 193 G HN 0.621 nan 8.290 nan 0.000 0.488 194 D N 1.569 122.062 120.400 0.155 0.000 2.347 194 D HA 0.183 4.822 4.640 -0.000 0.000 0.213 194 D C 1.284 177.668 176.300 0.141 0.000 0.985 194 D CA 0.774 54.867 54.000 0.156 0.000 0.879 194 D CB 0.065 40.948 40.800 0.138 0.000 0.919 194 D HN 0.356 nan 8.370 nan 0.000 0.526 195 S N -0.348 115.431 115.700 0.131 0.000 2.593 195 S HA 0.277 4.747 4.470 -0.000 0.000 0.300 195 S C 1.595 176.228 174.600 0.056 0.000 1.267 195 S CA 0.769 59.039 58.200 0.117 0.000 1.065 195 S CB 0.898 64.209 63.200 0.185 0.000 0.807 195 S HN 0.489 nan 8.310 nan 0.000 0.499 196 G N 2.374 111.209 108.800 0.059 0.000 2.258 196 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.233 196 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.233 196 G C 0.355 175.341 174.900 0.143 0.000 1.006 196 G CA 0.131 45.272 45.100 0.068 0.000 0.620 196 G HN 0.953 nan 8.290 nan 0.000 0.511 197 S N 3.656 119.454 115.700 0.163 0.000 2.525 197 S HA 0.460 4.930 4.470 -0.000 0.000 0.285 197 S C -1.551 173.178 174.600 0.214 0.000 1.283 197 S CA -0.179 58.130 58.200 0.181 0.000 1.072 197 S CB 0.773 64.079 63.200 0.175 0.000 0.867 197 S HN 0.421 nan 8.310 nan 0.000 0.492 198 P HA 0.112 nan 4.420 nan 0.000 0.271 198 P C -0.732 176.643 177.300 0.125 0.000 1.216 198 P CA -0.553 62.608 63.100 0.102 0.000 0.776 198 P CB 0.526 31.943 31.700 -0.472 0.000 0.881 199 L N 4.837 126.201 121.223 0.236 0.000 2.257 199 L HA 0.301 4.641 4.340 -0.000 0.000 0.290 199 L C -0.791 176.116 176.870 0.062 0.000 1.044 199 L CA -0.284 54.581 54.840 0.042 0.000 0.810 199 L CB 0.043 42.037 42.059 -0.107 0.000 1.193 199 L HN 0.170 nan 8.230 nan 0.000 0.425 200 L N 5.470 126.680 121.223 -0.023 0.000 2.295 200 L HA 0.482 4.822 4.340 -0.000 0.000 0.285 200 L C -0.770 176.077 176.870 -0.037 0.000 1.035 200 L CA -0.207 54.614 54.840 -0.032 0.000 0.806 200 L CB 1.223 43.240 42.059 -0.070 0.000 1.214 200 L HN 0.712 nan 8.230 nan 0.000 0.426 201 c N 2.888 121.475 118.600 -0.021 0.000 2.397 201 c HA 0.479 5.049 4.570 -0.000 0.000 0.325 201 c C 0.026 174.104 174.090 -0.021 0.000 1.201 201 c CA -0.960 55.353 56.329 -0.028 0.000 1.377 201 c CB 1.022 43.515 42.510 -0.027 0.000 2.038 201 c HN 0.958 nan 8.230 nan 0.000 0.457 208 V N 1.710 121.609 119.914 -0.025 0.000 2.547 208 V HA 0.710 4.830 4.120 -0.000 0.000 0.299 208 V C -0.447 175.697 176.094 0.084 0.000 1.040 208 V CA -1.245 61.064 62.300 0.014 0.000 0.913 208 V CB 1.630 33.467 31.823 0.024 0.000 0.992 208 V HN 0.232 nan 8.190 nan 0.000 0.449 209 F N 7.049 126.945 119.950 -0.090 0.000 2.541 209 F HA 0.320 4.847 4.527 -0.000 0.000 0.378 209 F C 1.103 176.880 175.800 -0.039 0.000 1.068 209 F CA -0.303 57.651 58.000 -0.077 0.000 1.199 209 F CB 0.434 39.395 39.000 -0.066 0.000 1.091 209 F HN 0.575 nan 8.300 nan 0.000 0.555 210 R N 3.913 124.573 120.500 0.267 0.000 2.513 210 R HA 0.314 4.654 4.340 -0.000 0.000 0.245 210 R C 0.256 176.546 176.300 -0.017 0.000 0.908 210 R CA 0.275 56.389 56.100 0.023 0.000 1.023 210 R CB 1.003 31.316 30.300 0.023 0.000 1.338 210 R HN 0.765 nan 8.270 nan 0.000 0.575 211 G N -0.338 108.535 108.800 0.121 0.000 2.608 211 G HA2 0.468 4.428 3.960 -0.000 0.000 0.291 211 G HA3 0.468 4.428 3.960 -0.000 0.000 0.291 211 G C -1.703 173.405 174.900 0.347 0.000 1.425 211 G CA -0.368 44.820 45.100 0.147 0.000 0.787 211 G HN -0.119 nan 8.290 nan 0.000 0.484 212 V N 0.460 120.543 119.914 0.281 0.000 2.540 212 V HA 0.483 4.603 4.120 -0.000 0.000 0.302 212 V C 0.312 176.556 176.094 0.250 0.000 1.035 212 V CA -0.682 61.791 62.300 0.290 0.000 0.873 212 V CB 1.827 33.749 31.823 0.165 0.000 0.992 212 V HN 0.852 nan 8.190 nan 0.000 0.428 213 T N 3.195 117.897 114.554 0.248 0.000 2.829 213 T HA 0.104 4.454 4.350 -0.000 0.000 0.293 213 T C 0.923 175.595 174.700 -0.046 0.000 0.970 213 T CA 0.657 62.747 62.100 -0.017 0.000 1.168 213 T CB 1.024 69.954 68.868 0.102 0.000 0.911 213 T HN 0.811 nan 8.240 nan 0.000 0.535 214 S N 2.386 117.961 115.700 -0.209 0.000 2.942 214 S HA 0.518 4.988 4.470 -0.000 0.000 0.220 214 S C -0.101 174.589 174.600 0.150 0.000 0.945 214 S CA -0.325 57.908 58.200 0.056 0.000 0.851 214 S CB 0.164 63.407 63.200 0.070 0.000 0.820 214 S HN 0.690 nan 8.310 nan 0.000 0.624 215 F N -1.735 118.133 119.950 -0.136 0.000 2.789 215 F HA 0.871 5.397 4.527 -0.000 0.000 0.319 215 F C 0.259 176.011 175.800 -0.081 0.000 1.168 215 F CA -0.375 57.557 58.000 -0.112 0.000 0.934 215 F CB 0.879 39.802 39.000 -0.128 0.000 1.375 215 F HN 0.261 nan 8.300 nan 0.000 0.480 216 G N -0.166 108.809 108.800 0.292 0.000 3.551 216 G HA2 0.487 4.447 3.960 -0.000 0.000 0.174 216 G HA3 0.487 4.447 3.960 -0.000 0.000 0.174 216 G C -0.762 174.360 174.900 0.370 0.000 1.280 216 G CA -0.033 45.219 45.100 0.254 0.000 1.236 216 G HN 0.699 nan 8.290 nan 0.000 0.731 217 L N -0.600 120.751 121.223 0.214 0.000 3.738 217 L HA 0.181 4.520 4.340 -0.000 0.000 0.187 217 L C 1.340 178.267 176.870 0.095 0.000 1.180 217 L CA 0.450 55.388 54.840 0.163 0.000 0.888 217 L CB -0.370 41.756 42.059 0.112 0.000 1.666 217 L HN 0.539 nan 8.230 nan 0.000 0.646 218 N N 0.995 119.723 118.700 0.046 0.000 2.096 218 N HA -0.261 4.479 4.740 -0.000 0.000 0.247 218 N C 0.090 175.617 175.510 0.028 0.000 1.285 218 N CA 0.995 54.069 53.050 0.040 0.000 0.895 218 N CB -0.642 37.867 38.487 0.037 0.000 1.274 218 N HN 0.214 nan 8.380 nan 0.000 0.647 219 K N -0.634 119.783 120.400 0.028 0.000 3.084 219 K HA 0.251 4.571 4.320 -0.000 0.000 0.210 219 K C -0.909 175.693 176.600 0.004 0.000 1.137 219 K CA -0.509 55.783 56.287 0.008 0.000 1.010 219 K CB 0.081 32.585 32.500 0.007 0.000 0.806 219 K HN 0.391 nan 8.250 nan 0.000 0.460 220 c N -0.072 118.533 118.600 0.007 0.000 2.657 220 c HA 0.362 4.932 4.570 -0.000 0.000 0.420 220 c C 1.867 175.935 174.090 -0.036 0.000 1.323 220 c CA 1.760 58.092 56.329 0.006 0.000 1.894 220 c CB -0.968 41.554 42.510 0.020 0.000 2.681 220 c HN 1.037 nan 8.230 nan 0.000 0.613 221 G N 4.496 113.283 108.800 -0.021 0.000 2.212 221 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.266 221 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.266 221 G C 0.288 175.154 174.900 -0.057 0.000 0.978 221 G CA 0.710 45.783 45.100 -0.044 0.000 0.632 221 G HN 0.901 nan 8.290 nan 0.000 0.537 222 D N 0.246 120.611 120.400 -0.058 0.000 2.113 222 D HA 0.142 4.782 4.640 -0.000 0.000 0.255 222 D C 1.991 178.233 176.300 -0.097 0.000 1.225 222 D CA 0.542 54.496 54.000 -0.076 0.000 0.972 222 D CB 0.081 40.838 40.800 -0.072 0.000 1.208 222 D HN 0.144 nan 8.370 nan 0.000 0.526 223 R N -1.623 118.682 120.500 -0.325 0.000 3.921 223 R HA -0.216 4.124 4.340 -0.000 0.000 0.329 223 R C 0.920 176.904 176.300 -0.526 0.000 1.055 223 R CA 1.723 57.535 56.100 -0.481 0.000 1.612 223 R CB -2.212 27.898 30.300 -0.317 0.000 2.156 223 R HN 0.477 nan 8.270 nan 0.000 0.505 224 G N 2.344 110.933 108.800 -0.352 0.000 4.766 224 G HA2 0.445 4.405 3.960 -0.000 0.000 0.331 224 G HA3 0.445 4.405 3.960 -0.000 0.000 0.331 224 G C -2.324 172.572 174.900 -0.007 0.000 1.473 224 G CA -0.839 44.056 45.100 -0.341 0.000 1.076 224 G HN 0.073 nan 8.290 nan 0.000 0.544 225 P HA 0.130 nan 4.420 nan 0.000 0.270 225 P C 0.817 178.240 177.300 0.204 0.000 1.223 225 P CA 0.136 63.332 63.100 0.160 0.000 0.785 225 P CB 1.239 33.061 31.700 0.203 0.000 0.923 226 G N 0.895 109.787 108.800 0.153 0.000 2.380 226 G HA2 0.325 4.285 3.960 -0.000 0.000 0.242 226 G HA3 0.325 4.285 3.960 -0.000 0.000 0.242 226 G C -0.330 174.492 174.900 -0.131 0.000 1.298 226 G CA -0.345 44.758 45.100 0.004 0.000 0.878 226 G HN 0.356 nan 8.290 nan 0.000 0.542 227 V N 2.939 122.487 119.914 -0.609 0.000 2.427 227 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 227 V C -0.814 174.794 176.094 -0.809 0.000 1.034 227 V CA -0.541 61.340 62.300 -0.699 0.000 0.893 227 V CB 0.790 31.779 31.823 -1.390 0.000 0.982 227 V HN 0.609 nan 8.190 nan 0.000 0.452 228 Y N 3.668 123.861 120.300 -0.179 0.000 2.446 228 Y HA 0.605 5.154 4.550 -0.000 0.000 0.345 228 Y C -0.046 175.831 175.900 -0.038 0.000 0.984 228 Y CA -1.220 56.836 58.100 -0.073 0.000 1.058 228 Y CB 1.588 40.039 38.460 -0.015 0.000 1.220 228 Y HN 0.442 nan 8.280 nan 0.000 0.455 229 I N 3.876 124.501 120.570 0.093 0.000 2.421 229 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 229 I C 0.113 176.278 176.117 0.081 0.000 1.089 229 I CA 0.328 61.665 61.300 0.062 0.000 1.354 229 I CB 0.015 37.989 38.000 -0.044 0.000 1.413 229 I HN 0.459 nan 8.210 nan 0.000 0.513 230 L N 7.005 128.293 121.223 0.107 0.000 2.485 230 L HA 0.174 4.514 4.340 -0.000 0.000 0.275 230 L C -0.352 176.573 176.870 0.092 0.000 1.207 230 L CA -0.163 54.724 54.840 0.079 0.000 0.855 230 L CB 0.353 42.448 42.059 0.060 0.000 1.114 230 L HN 0.468 nan 8.230 nan 0.000 0.485 231 L N 5.942 127.156 121.223 -0.015 0.000 2.265 231 L HA 0.183 4.523 4.340 -0.000 0.000 0.288 231 L C 0.998 177.857 176.870 -0.018 0.000 1.058 231 L CA -0.309 54.495 54.840 -0.059 0.000 0.809 231 L CB 1.257 43.156 42.059 -0.265 0.000 1.179 231 L HN 0.745 nan 8.230 nan 0.000 0.429 232 K N 3.342 123.716 120.400 -0.043 0.000 2.029 232 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 232 K C 1.766 178.371 176.600 0.009 0.000 1.042 232 K CA 1.161 57.438 56.287 -0.016 0.000 0.949 232 K CB 0.156 32.644 32.500 -0.020 0.000 0.740 232 K HN 0.520 nan 8.250 nan 0.000 0.442 233 K N 0.011 120.394 120.400 -0.029 0.000 2.113 233 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 233 K C 1.910 178.601 176.600 0.152 0.000 1.047 233 K CA 1.789 58.088 56.287 0.021 0.000 0.928 233 K CB -0.157 32.302 32.500 -0.068 0.000 0.716 233 K HN 0.365 nan 8.250 nan 0.000 0.446 234 H N -0.209 118.892 119.070 0.052 0.000 2.333 234 H HA -0.020 4.536 4.556 -0.000 0.000 0.302 234 H C 2.238 177.644 175.328 0.130 0.000 1.075 234 H CA 1.203 57.275 56.048 0.040 0.000 1.348 234 H CB 0.099 29.799 29.762 -0.105 0.000 1.393 234 H HN 0.081 nan 8.280 nan 0.000 0.509 235 L N 0.680 122.000 121.223 0.161 0.000 2.042 235 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 235 L C 2.030 178.931 176.870 0.053 0.000 1.076 235 L CA 1.360 56.233 54.840 0.056 0.000 0.749 235 L CB -0.439 41.620 42.059 -0.001 0.000 0.893 235 L HN 0.407 nan 8.230 nan 0.000 0.432 236 N N -1.071 117.683 118.700 0.089 0.000 2.043 236 N HA -0.275 4.465 4.740 -0.000 0.000 0.193 236 N C 1.658 177.234 175.510 0.109 0.000 1.037 236 N CA 1.550 54.643 53.050 0.070 0.000 0.851 236 N CB -0.318 38.220 38.487 0.085 0.000 1.027 236 N HN 0.360 nan 8.380 nan 0.000 0.422 237 W N 2.623 123.958 121.300 0.059 0.000 2.301 237 W HA -0.203 4.457 4.660 -0.000 0.000 0.325 237 W C 1.845 178.355 176.519 -0.014 0.000 1.250 237 W CA 1.430 58.827 57.345 0.086 0.000 1.261 237 W CB -0.707 28.916 29.460 0.271 0.000 1.157 237 W HN -0.014 nan 8.180 nan 0.000 0.473 238 I N 0.341 120.756 120.570 -0.258 0.000 2.099 238 I HA -0.401 3.768 4.170 -0.000 0.000 0.239 238 I C 2.453 178.247 176.117 -0.538 0.000 1.066 238 I CA 1.807 62.740 61.300 -0.612 0.000 1.324 238 I CB -1.042 36.789 38.000 -0.283 0.000 1.037 238 I HN -0.017 nan 8.210 nan 0.000 0.401 239 I N 0.370 120.756 120.570 -0.307 0.000 2.118 239 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 239 I C 2.641 178.571 176.117 -0.311 0.000 1.070 239 I CA 1.962 63.096 61.300 -0.276 0.000 1.327 239 I CB -1.104 36.801 38.000 -0.158 0.000 1.034 239 I HN 0.307 nan 8.210 nan 0.000 0.405 240 M N -0.066 119.383 119.600 -0.251 0.000 2.132 240 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 240 M C 2.329 178.432 176.300 -0.329 0.000 1.065 240 M CA 1.531 56.701 55.300 -0.216 0.000 1.122 240 M CB -1.670 30.870 32.600 -0.100 0.000 1.365 240 M HN 0.240 nan 8.290 nan 0.000 0.411 241 T N 1.514 115.755 114.554 -0.522 0.000 2.759 241 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 241 T C 1.940 176.157 174.700 -0.805 0.000 1.042 241 T CA 1.232 62.924 62.100 -0.681 0.000 1.140 241 T CB -0.264 67.956 68.868 -1.081 0.000 0.864 241 T HN 0.308 nan 8.240 nan 0.000 0.455 242 I N 0.561 120.557 120.570 -0.956 0.000 2.252 242 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 242 I C 2.525 178.346 176.117 -0.494 0.000 1.102 242 I CA 1.192 61.829 61.300 -1.105 0.000 1.385 242 I CB -0.322 36.962 38.000 -1.193 0.000 1.064 242 I HN 0.160 nan 8.210 nan 0.000 0.414 243 K N 0.800 120.986 120.400 -0.356 0.000 2.113 243 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 243 K C 1.104 177.630 176.600 -0.122 0.000 1.047 243 K CA 1.239 57.412 56.287 -0.189 0.000 0.928 243 K CB -0.407 32.001 32.500 -0.154 0.000 0.716 243 K HN 0.385 nan 8.250 nan 0.000 0.446 244 G N 0.354 109.066 108.800 -0.147 0.000 2.655 244 G HA2 0.562 4.522 3.960 -0.000 0.000 0.334 244 G HA3 0.562 4.522 3.960 -0.000 0.000 0.334 244 G C -1.214 173.665 174.900 -0.035 0.000 1.099 244 G CA -0.214 44.846 45.100 -0.066 0.000 1.075 244 G HN 0.235 nan 8.290 nan 0.000 0.463 245 A N 2.456 125.308 122.820 0.052 0.000 2.560 245 A HA 0.586 4.905 4.320 -0.000 0.000 0.300 245 A C -0.074 177.600 177.584 0.149 0.000 1.062 245 A CA -0.609 51.520 52.037 0.153 0.000 0.767 245 A CB 0.540 19.703 19.000 0.272 0.000 1.288 245 A HN 0.968 nan 8.150 nan 0.000 0.396 246 V N 0.000 119.999 119.914 0.142 0.000 2.409 246 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 246 V CA 0.000 62.357 62.300 0.095 0.000 1.235 246 V CB 0.000 31.872 31.823 0.082 0.000 1.184 246 V HN 0.000 nan 8.190 nan 0.000 0.556