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 1m57_1_C DATA FIRST_RESID 2 DATA SEQUENCE AHAKNHDYHI LPPSIWPFMA SVGAFVMLFG AVLWMHGSGP WMGLIGLVVV DATA SEQUENCE LYTMFGWWSD VVTESLEGDH TPVVRLGLRW GFILFIMSEV MFFSAWFWSF DATA SEQUENCE FKHALYPMGP ESPIIDGIFP PEGIITFDPW HLPLINTLIL LCSGCAATWA DATA SEQUENCE HHALVHENNR RDVAWGLALA IALGALFTVF QAYEYSHAAF GFAGNIYGAN DATA SEQUENCE FFMATGFHGF HVIVGTIFLL VCLIRVQRGH FTPEKHVGFE AAIWYWHFVD DATA SEQUENCE VVWLFLFASI YIWGQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.031 0.000 1.274 2 A CA 0.000 52.060 52.037 0.039 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 H N 2.124 121.181 119.070 -0.021 0.000 2.266 3 H HA -0.154 4.401 4.556 -0.000 0.000 0.286 3 H C 0.988 176.297 175.328 -0.032 0.000 1.102 3 H CA 3.561 59.596 56.048 -0.022 0.000 1.182 3 H CB 0.284 30.038 29.762 -0.013 0.000 1.345 3 H HN 1.346 nan 8.280 nan 0.000 0.485 4 A N 0.736 123.384 122.820 -0.286 0.000 3.317 4 A HA 0.333 4.653 4.320 -0.000 0.000 0.307 4 A C -0.141 177.336 177.584 -0.179 0.000 1.003 4 A CA -0.595 51.247 52.037 -0.325 0.000 0.882 4 A CB 0.178 18.936 19.000 -0.403 0.000 1.136 4 A HN 0.558 nan 8.150 nan 0.000 0.488 5 K N -0.262 120.023 120.400 -0.192 0.000 2.098 5 K HA 0.458 4.778 4.320 -0.000 0.000 0.244 5 K C -0.143 176.328 176.600 -0.214 0.000 1.014 5 K CA -0.449 55.683 56.287 -0.259 0.000 0.917 5 K CB 0.661 32.863 32.500 -0.496 0.000 1.072 5 K HN 0.220 nan 8.250 nan 0.000 0.477 6 N N -0.587 117.993 118.700 -0.201 0.000 2.170 6 N HA 0.046 4.786 4.740 -0.000 0.000 0.222 6 N C -1.089 174.379 175.510 -0.069 0.000 1.218 6 N CA -0.431 52.558 53.050 -0.102 0.000 0.889 6 N CB -0.207 38.263 38.487 -0.029 0.000 1.083 6 N HN 0.775 nan 8.380 nan 0.000 0.520 7 H N -2.534 116.502 119.070 -0.056 0.000 2.690 7 H HA 0.560 5.116 4.556 -0.000 0.000 0.368 7 H C -0.572 174.650 175.328 -0.177 0.000 1.150 7 H CA -0.897 55.067 56.048 -0.141 0.000 1.174 7 H CB 1.116 30.820 29.762 -0.097 0.000 1.684 7 H HN -0.280 nan 8.280 nan 0.000 0.538 8 D N 1.467 121.796 120.400 -0.119 0.000 2.349 8 D HA -0.029 4.611 4.640 -0.000 0.000 0.224 8 D C -0.188 176.109 176.300 -0.005 0.000 1.029 8 D CA 0.367 54.312 54.000 -0.091 0.000 0.879 8 D CB -0.171 40.547 40.800 -0.137 0.000 0.906 8 D HN 0.406 nan 8.370 nan 0.000 0.528 9 Y N 0.781 121.238 120.300 0.261 0.000 2.578 9 Y HA 0.022 4.572 4.550 -0.000 0.000 0.339 9 Y C 1.069 177.112 175.900 0.238 0.000 1.231 9 Y CA -0.167 58.033 58.100 0.167 0.000 1.461 9 Y CB -0.012 38.444 38.460 -0.006 0.000 1.323 9 Y HN 0.012 nan 8.280 nan 0.000 0.590 10 H N 3.523 122.750 119.070 0.261 0.000 2.668 10 H HA 0.344 4.900 4.556 -0.000 0.000 0.303 10 H C -0.893 174.525 175.328 0.151 0.000 1.074 10 H CA -0.642 55.512 56.048 0.177 0.000 1.406 10 H CB 0.354 30.198 29.762 0.137 0.000 1.442 10 H HN 0.389 nan 8.280 nan 0.000 0.482 11 I N 6.765 127.605 120.570 0.449 0.000 2.441 11 I HA 0.187 4.357 4.170 -0.000 0.000 0.295 11 I C -0.353 175.917 176.117 0.255 0.000 0.994 11 I CA -0.631 60.821 61.300 0.254 0.000 1.144 11 I CB 1.660 39.781 38.000 0.203 0.000 1.314 11 I HN 0.605 nan 8.210 nan 0.000 0.445 12 L N 6.619 127.883 121.223 0.067 0.000 2.329 12 L HA 0.491 4.831 4.340 -0.000 0.000 0.279 12 L C -1.963 174.905 176.870 -0.004 0.000 1.014 12 L CA -1.618 53.226 54.840 0.006 0.000 0.814 12 L CB 1.399 43.371 42.059 -0.144 0.000 1.257 12 L HN 0.424 nan 8.230 nan 0.000 0.424 13 P HA 0.176 nan 4.420 nan 0.000 0.269 13 P C -2.407 174.844 177.300 -0.082 0.000 1.217 13 P CA -0.822 62.257 63.100 -0.036 0.000 0.783 13 P CB -0.541 31.136 31.700 -0.039 0.000 0.898 14 P HA 0.061 nan 4.420 nan 0.000 0.272 14 P C -0.459 176.739 177.300 -0.170 0.000 1.225 14 P CA 0.165 63.196 63.100 -0.115 0.000 0.800 14 P CB 0.278 31.914 31.700 -0.107 0.000 0.894 15 S N -0.536 115.053 115.700 -0.185 0.000 2.582 15 S HA 0.257 4.727 4.470 -0.000 0.000 0.287 15 S C 0.240 174.717 174.600 -0.206 0.000 1.146 15 S CA -0.580 57.462 58.200 -0.263 0.000 0.941 15 S CB 0.386 63.408 63.200 -0.297 0.000 1.115 15 S HN 0.456 nan 8.310 nan 0.000 0.458 16 I N 4.658 125.071 120.570 -0.261 0.000 2.852 16 I HA 0.124 4.294 4.170 -0.000 0.000 0.264 16 I C 1.364 177.572 176.117 0.152 0.000 1.179 16 I CA 0.645 61.901 61.300 -0.072 0.000 1.480 16 I CB -0.034 37.905 38.000 -0.102 0.000 1.111 16 I HN 0.775 nan 8.210 nan 0.000 0.441 17 W N 2.068 123.359 121.300 -0.015 0.000 2.283 17 W HA -0.228 4.432 4.660 -0.000 0.000 0.335 17 W C -0.244 176.370 176.519 0.159 0.000 1.313 17 W CA 1.824 59.194 57.345 0.041 0.000 1.263 17 W CB -2.842 26.605 29.460 -0.022 0.000 1.141 17 W HN 0.206 nan 8.180 nan 0.000 0.468 18 P HA -0.292 nan 4.420 nan 0.000 0.216 18 P C 1.761 179.259 177.300 0.330 0.000 1.167 18 P CA 2.226 65.542 63.100 0.360 0.000 0.914 18 P CB -0.806 31.006 31.700 0.186 0.000 0.793 19 F N -0.234 119.799 119.950 0.139 0.000 2.095 19 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 19 F C 2.641 178.524 175.800 0.138 0.000 1.104 19 F CA 1.781 59.848 58.000 0.112 0.000 1.232 19 F CB -1.007 38.038 39.000 0.075 0.000 0.987 19 F HN -0.233 nan 8.300 nan 0.000 0.475 20 M N 0.700 120.452 119.600 0.252 0.000 2.110 20 M HA -0.237 4.243 4.480 -0.000 0.000 0.257 20 M C 2.268 178.589 176.300 0.036 0.000 1.071 20 M CA 2.699 58.087 55.300 0.147 0.000 1.096 20 M CB -0.697 32.119 32.600 0.360 0.000 1.300 20 M HN 0.160 nan 8.290 nan 0.000 0.411 21 A N -1.179 121.708 122.820 0.112 0.000 2.024 21 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 21 A C 2.193 179.793 177.584 0.027 0.000 1.164 21 A CA 2.151 54.229 52.037 0.068 0.000 0.643 21 A CB -0.938 18.113 19.000 0.085 0.000 0.806 21 A HN 0.638 nan 8.150 nan 0.000 0.451 22 S N -0.966 114.727 115.700 -0.012 0.000 2.461 22 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 22 S C 1.767 176.329 174.600 -0.063 0.000 1.005 22 S CA 1.043 59.228 58.200 -0.024 0.000 0.942 22 S CB -0.124 63.069 63.200 -0.012 0.000 0.776 22 S HN 0.379 nan 8.310 nan 0.000 0.514 23 V N 1.247 121.047 119.914 -0.191 0.000 2.346 23 V HA -0.015 4.105 4.120 -0.000 0.000 0.244 23 V C 2.666 178.794 176.094 0.057 0.000 1.037 23 V CA 1.646 63.866 62.300 -0.134 0.000 1.029 23 V CB -1.489 30.167 31.823 -0.278 0.000 0.663 23 V HN 0.517 nan 8.190 nan 0.000 0.454 24 G N 0.241 109.064 108.800 0.039 0.000 2.513 24 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 24 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 24 G C 1.762 176.718 174.900 0.094 0.000 1.160 24 G CA 1.490 46.635 45.100 0.074 0.000 0.767 24 G HN 0.612 nan 8.290 nan 0.000 0.571 25 A N 0.451 123.324 122.820 0.088 0.000 1.858 25 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 25 A C 2.187 179.853 177.584 0.136 0.000 1.190 25 A CA 1.703 53.794 52.037 0.089 0.000 0.617 25 A CB -0.715 18.329 19.000 0.075 0.000 0.827 25 A HN 0.478 nan 8.150 nan 0.000 0.443 26 F N 0.937 120.902 119.950 0.024 0.000 2.027 26 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 26 F C 2.262 178.132 175.800 0.116 0.000 1.129 26 F CA 2.433 60.463 58.000 0.051 0.000 1.195 26 F CB -0.718 38.293 39.000 0.019 0.000 0.960 26 F HN 0.037 nan 8.300 nan 0.000 0.485 27 V N 1.203 121.349 119.914 0.387 0.000 2.282 27 V HA -0.416 3.704 4.120 -0.000 0.000 0.249 27 V C 2.509 178.656 176.094 0.087 0.000 1.057 27 V CA 2.411 64.855 62.300 0.240 0.000 1.032 27 V CB -0.774 31.190 31.823 0.234 0.000 0.645 27 V HN 0.668 nan 8.190 nan 0.000 0.447 28 M N -0.299 119.345 119.600 0.073 0.000 2.352 28 M HA -0.270 4.210 4.480 -0.000 0.000 0.260 28 M C 2.059 178.366 176.300 0.012 0.000 1.068 28 M CA 2.430 57.745 55.300 0.024 0.000 1.082 28 M CB -0.414 32.201 32.600 0.025 0.000 1.262 28 M HN 0.246 nan 8.290 nan 0.000 0.444 29 L N -1.030 120.201 121.223 0.012 0.000 2.046 29 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 29 L C 2.567 179.479 176.870 0.069 0.000 1.077 29 L CA 1.129 55.982 54.840 0.022 0.000 0.747 29 L CB -1.092 40.970 42.059 0.004 0.000 0.896 29 L HN 0.386 nan 8.230 nan 0.000 0.432 30 F N 1.557 121.368 119.950 -0.232 0.000 2.216 30 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 30 F C 2.156 177.920 175.800 -0.059 0.000 1.085 30 F CA 1.128 59.002 58.000 -0.208 0.000 1.326 30 F CB -0.822 37.922 39.000 -0.428 0.000 1.027 30 F HN -0.029 nan 8.300 nan 0.000 0.497 31 G N -0.757 107.998 108.800 -0.076 0.000 2.421 31 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 31 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.217 31 G C 1.796 176.706 174.900 0.017 0.000 1.143 31 G CA 0.593 45.634 45.100 -0.098 0.000 0.784 31 G HN 0.526 nan 8.290 nan 0.000 0.541 32 A N -0.017 122.834 122.820 0.053 0.000 2.016 32 A HA 0.273 4.593 4.320 -0.000 0.000 0.217 32 A C 2.467 180.185 177.584 0.224 0.000 1.162 32 A CA 1.284 53.403 52.037 0.137 0.000 0.662 32 A CB -0.191 18.862 19.000 0.087 0.000 0.812 32 A HN 0.208 nan 8.150 nan 0.000 0.450 33 V N 0.292 120.315 119.914 0.182 0.000 2.346 33 V HA -0.175 3.945 4.120 -0.000 0.000 0.244 33 V C 2.518 178.762 176.094 0.249 0.000 1.037 33 V CA 1.493 63.936 62.300 0.239 0.000 1.029 33 V CB -0.666 31.322 31.823 0.274 0.000 0.663 33 V HN 0.552 nan 8.190 nan 0.000 0.454 34 L N -1.041 120.252 121.223 0.117 0.000 1.990 34 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 34 L C 2.368 179.321 176.870 0.138 0.000 1.072 34 L CA 2.600 57.490 54.840 0.084 0.000 0.755 34 L CB -0.826 41.195 42.059 -0.064 0.000 0.889 34 L HN 0.581 nan 8.230 nan 0.000 0.432 35 W N 1.298 122.571 121.300 -0.045 0.000 2.387 35 W HA -0.183 4.477 4.660 -0.000 0.000 0.272 35 W C 2.008 178.474 176.519 -0.089 0.000 1.224 35 W CA 1.093 58.395 57.345 -0.071 0.000 1.210 35 W CB -0.140 29.259 29.460 -0.103 0.000 1.125 35 W HN 0.085 nan 8.180 nan 0.000 0.572 36 M N -0.531 118.927 119.600 -0.236 0.000 2.453 36 M HA 0.137 4.617 4.480 -0.000 0.000 0.239 36 M C 0.011 175.889 176.300 -0.703 0.000 1.151 36 M CA 0.411 55.383 55.300 -0.546 0.000 0.989 36 M CB 0.035 32.412 32.600 -0.372 0.000 1.548 36 M HN -0.084 nan 8.290 nan 0.000 0.479 37 H N 0.063 119.042 119.070 -0.151 0.000 2.587 37 H HA 0.361 4.917 4.556 -0.000 0.000 0.245 37 H C 1.115 176.384 175.328 -0.099 0.000 1.238 37 H CA 0.354 56.340 56.048 -0.103 0.000 0.963 37 H CB 0.654 30.392 29.762 -0.040 0.000 1.904 37 H HN 0.542 nan 8.280 nan 0.000 0.584 38 G N 1.119 109.855 108.800 -0.105 0.000 2.267 38 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.257 38 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.257 38 G C 0.854 175.735 174.900 -0.031 0.000 0.998 38 G CA 0.779 45.832 45.100 -0.079 0.000 0.620 38 G HN 0.606 nan 8.290 nan 0.000 0.529 39 S N 0.094 115.798 115.700 0.005 0.000 2.686 39 S HA 0.674 5.144 4.470 -0.000 0.000 0.270 39 S C 0.855 175.525 174.600 0.118 0.000 1.194 39 S CA 0.558 58.794 58.200 0.059 0.000 0.990 39 S CB 1.408 64.642 63.200 0.056 0.000 1.029 39 S HN 1.708 nan 8.310 nan 0.000 0.560 40 G N 1.355 110.259 108.800 0.175 0.000 2.370 40 G HA2 0.452 4.412 3.960 -0.000 0.000 0.272 40 G HA3 0.452 4.412 3.960 -0.000 0.000 0.272 40 G C -1.389 173.593 174.900 0.137 0.000 1.208 40 G CA -1.420 43.831 45.100 0.252 0.000 0.856 40 G HN 0.605 nan 8.290 nan 0.000 0.500 41 P HA -0.223 nan 4.420 nan 0.000 0.215 41 P C 1.242 178.229 177.300 -0.523 0.000 1.157 41 P CA 1.471 64.269 63.100 -0.504 0.000 0.874 41 P CB -0.028 31.143 31.700 -0.881 0.000 0.790 42 W N -0.193 121.095 121.300 -0.020 0.000 2.219 42 W HA -0.267 4.393 4.660 -0.000 0.000 0.341 42 W C 2.830 179.327 176.519 -0.037 0.000 1.395 42 W CA 1.385 58.713 57.345 -0.027 0.000 1.404 42 W CB -1.843 27.613 29.460 -0.008 0.000 1.089 42 W HN -0.037 nan 8.180 nan 0.000 0.481 43 M N 0.813 120.472 119.600 0.098 0.000 2.117 43 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 43 M C 2.318 178.600 176.300 -0.029 0.000 1.065 43 M CA 2.485 57.803 55.300 0.031 0.000 1.114 43 M CB -0.901 31.688 32.600 -0.018 0.000 1.361 43 M HN 0.138 nan 8.290 nan 0.000 0.408 44 G N 0.794 109.531 108.800 -0.104 0.000 2.511 44 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 44 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 44 G C 1.294 176.106 174.900 -0.148 0.000 1.218 44 G CA 1.286 46.293 45.100 -0.155 0.000 0.788 44 G HN 0.507 nan 8.290 nan 0.000 0.560 45 L N 0.393 121.495 121.223 -0.201 0.000 2.042 45 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 45 L C 2.792 179.632 176.870 -0.051 0.000 1.076 45 L CA 0.470 55.221 54.840 -0.148 0.000 0.749 45 L CB -0.660 41.290 42.059 -0.182 0.000 0.893 45 L HN 0.083 nan 8.230 nan 0.000 0.432 46 I N 0.885 121.452 120.570 -0.005 0.000 2.118 46 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 46 I C 2.712 178.847 176.117 0.030 0.000 1.070 46 I CA 1.930 63.250 61.300 0.033 0.000 1.327 46 I CB -1.972 36.067 38.000 0.065 0.000 1.034 46 I HN 0.304 nan 8.210 nan 0.000 0.405 47 G N 0.891 109.707 108.800 0.027 0.000 2.553 47 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 47 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 47 G C 1.834 176.750 174.900 0.027 0.000 1.195 47 G CA 1.251 46.375 45.100 0.040 0.000 0.779 47 G HN 0.407 nan 8.290 nan 0.000 0.577 48 L N 0.416 121.639 121.223 -0.001 0.000 2.046 48 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 48 L C 2.934 179.811 176.870 0.012 0.000 1.077 48 L CA 1.347 56.188 54.840 0.001 0.000 0.747 48 L CB -0.354 41.691 42.059 -0.023 0.000 0.896 48 L HN 0.092 nan 8.230 nan 0.000 0.432 49 V N -0.792 119.125 119.914 0.004 0.000 2.252 49 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 49 V C 2.501 178.620 176.094 0.041 0.000 1.056 49 V CA 2.038 64.343 62.300 0.008 0.000 1.022 49 V CB -0.596 31.223 31.823 -0.008 0.000 0.641 49 V HN 0.374 nan 8.190 nan 0.000 0.445 50 V N -0.661 119.287 119.914 0.057 0.000 2.332 50 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 50 V C 2.391 178.552 176.094 0.112 0.000 1.055 50 V CA 2.079 64.446 62.300 0.112 0.000 1.038 50 V CB -0.380 31.503 31.823 0.099 0.000 0.651 50 V HN 0.409 nan 8.190 nan 0.000 0.450 51 V N -0.581 119.365 119.914 0.055 0.000 2.295 51 V HA -0.258 3.861 4.120 -0.000 0.000 0.246 51 V C 2.266 178.349 176.094 -0.018 0.000 1.049 51 V CA 2.057 64.362 62.300 0.008 0.000 1.024 51 V CB -0.391 31.431 31.823 -0.001 0.000 0.648 51 V HN 0.458 nan 8.190 nan 0.000 0.447 52 L N -1.503 119.735 121.223 0.025 0.000 2.191 52 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 52 L C 2.371 179.292 176.870 0.085 0.000 1.103 52 L CA 1.488 56.350 54.840 0.037 0.000 0.769 52 L CB -0.451 41.635 42.059 0.045 0.000 0.908 52 L HN 0.448 nan 8.230 nan 0.000 0.438 53 Y N 0.546 120.808 120.300 -0.064 0.000 2.206 53 Y HA -0.180 4.369 4.550 -0.000 0.000 0.292 53 Y C 2.571 178.349 175.900 -0.204 0.000 1.123 53 Y CA 1.563 59.621 58.100 -0.069 0.000 1.142 53 Y CB -0.688 37.748 38.460 -0.039 0.000 1.006 53 Y HN 0.096 nan 8.280 nan 0.000 0.518 54 T N 1.502 115.922 114.554 -0.225 0.000 2.529 54 T HA -0.307 4.043 4.350 -0.000 0.000 0.261 54 T C 2.067 176.482 174.700 -0.476 0.000 1.110 54 T CA 2.348 64.170 62.100 -0.464 0.000 1.192 54 T CB -0.657 68.120 68.868 -0.153 0.000 0.864 54 T HN 0.287 nan 8.240 nan 0.000 0.407 55 M N 0.187 119.549 119.600 -0.397 0.000 2.352 55 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 55 M C 2.143 178.230 176.300 -0.354 0.000 1.068 55 M CA 2.097 57.000 55.300 -0.661 0.000 1.082 55 M CB -0.940 31.224 32.600 -0.726 0.000 1.262 55 M HN 0.173 nan 8.290 nan 0.000 0.444 56 F N 0.982 120.799 119.950 -0.221 0.000 2.032 56 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 56 F C 2.272 177.962 175.800 -0.184 0.000 1.125 56 F CA 2.041 60.003 58.000 -0.064 0.000 1.202 56 F CB -1.270 37.710 39.000 -0.034 0.000 0.958 56 F HN 0.178 nan 8.300 nan 0.000 0.491 57 G N 0.404 108.886 108.800 -0.530 0.000 2.764 57 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.219 57 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.219 57 G C 1.491 176.166 174.900 -0.375 0.000 1.259 57 G CA 1.126 45.606 45.100 -1.033 0.000 0.793 57 G HN 0.657 nan 8.290 nan 0.000 0.633 58 W N 0.638 121.592 121.300 -0.577 0.000 2.280 58 W HA -0.193 4.467 4.660 -0.000 0.000 0.332 58 W C 2.324 178.870 176.519 0.044 0.000 1.300 58 W CA 2.104 59.413 57.345 -0.062 0.000 1.274 58 W CB -1.088 28.207 29.460 -0.276 0.000 1.141 58 W HN 0.397 nan 8.180 nan 0.000 0.474 59 W N 0.346 121.833 121.300 0.312 0.000 2.363 59 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 59 W C 2.975 179.520 176.519 0.043 0.000 1.212 59 W CA 1.840 59.291 57.345 0.177 0.000 1.260 59 W CB -1.767 27.738 29.460 0.076 0.000 1.131 59 W HN -0.050 nan 8.180 nan 0.000 0.530 60 S N 0.390 116.124 115.700 0.057 0.000 2.365 60 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 60 S C 1.444 176.090 174.600 0.076 0.000 1.039 60 S CA 2.174 60.324 58.200 -0.083 0.000 1.033 60 S CB -0.319 62.672 63.200 -0.348 0.000 0.887 60 S HN 0.099 nan 8.310 nan 0.000 0.447 61 D N 0.401 120.907 120.400 0.175 0.000 2.144 61 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 61 D C 2.027 178.442 176.300 0.192 0.000 0.984 61 D CA 1.014 55.130 54.000 0.192 0.000 0.834 61 D CB -0.570 40.383 40.800 0.256 0.000 0.955 61 D HN 0.287 nan 8.370 nan 0.000 0.465 62 V N 0.403 120.486 119.914 0.283 0.000 2.231 62 V HA -0.267 3.852 4.120 -0.000 0.000 0.248 62 V C 2.613 178.820 176.094 0.187 0.000 1.054 62 V CA 1.356 63.845 62.300 0.314 0.000 1.015 62 V CB -0.838 31.248 31.823 0.439 0.000 0.638 62 V HN 0.080 nan 8.190 nan 0.000 0.444 63 V N -0.044 119.946 119.914 0.126 0.000 2.231 63 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 63 V C 2.649 178.716 176.094 -0.045 0.000 1.054 63 V CA 2.883 65.191 62.300 0.012 0.000 1.015 63 V CB -1.027 30.822 31.823 0.043 0.000 0.638 63 V HN 0.694 nan 8.190 nan 0.000 0.444 64 T N -0.429 114.131 114.554 0.011 0.000 2.620 64 T HA -0.324 4.026 4.350 -0.000 0.000 0.267 64 T C 1.726 176.419 174.700 -0.013 0.000 1.044 64 T CA 2.180 64.277 62.100 -0.004 0.000 1.161 64 T CB -0.422 68.465 68.868 0.032 0.000 0.862 64 T HN 0.617 nan 8.240 nan 0.000 0.438 65 E N 0.487 120.719 120.200 0.052 0.000 2.160 65 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 65 E C 2.418 179.007 176.600 -0.019 0.000 0.991 65 E CA 1.123 57.584 56.400 0.102 0.000 0.810 65 E CB -0.181 29.709 29.700 0.317 0.000 0.742 65 E HN 0.377 nan 8.360 nan 0.000 0.466 66 S N 0.177 115.708 115.700 -0.281 0.000 2.428 66 S HA -0.036 4.434 4.470 -0.000 0.000 0.230 66 S C 1.822 176.237 174.600 -0.307 0.000 1.014 66 S CA 0.480 58.266 58.200 -0.688 0.000 0.957 66 S CB -0.007 62.465 63.200 -1.213 0.000 0.784 66 S HN 0.179 nan 8.310 nan 0.000 0.499 67 L N 0.761 121.850 121.223 -0.223 0.000 2.240 67 L HA 0.104 4.444 4.340 -0.000 0.000 0.211 67 L C 1.798 178.598 176.870 -0.117 0.000 1.106 67 L CA 0.849 55.581 54.840 -0.181 0.000 0.793 67 L CB -0.456 41.482 42.059 -0.202 0.000 0.927 67 L HN 0.373 nan 8.230 nan 0.000 0.446 68 E N 0.702 120.848 120.200 -0.090 0.000 2.463 68 E HA 0.087 4.437 4.350 -0.000 0.000 0.191 68 E C 1.104 177.663 176.600 -0.069 0.000 1.083 68 E CA 0.434 56.795 56.400 -0.066 0.000 0.872 68 E CB -0.038 29.633 29.700 -0.047 0.000 0.966 68 E HN 0.465 nan 8.360 nan 0.000 0.491 69 G N 2.192 110.950 108.800 -0.070 0.000 2.221 69 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.265 69 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.265 69 G C 0.306 175.179 174.900 -0.044 0.000 1.041 69 G CA 0.464 45.537 45.100 -0.045 0.000 0.807 69 G HN 0.290 nan 8.290 nan 0.000 0.502 70 D N -0.553 119.807 120.400 -0.067 0.000 2.289 70 D HA 0.013 4.653 4.640 -0.000 0.000 0.207 70 D C 1.259 177.583 176.300 0.039 0.000 0.966 70 D CA 0.317 54.213 54.000 -0.173 0.000 0.868 70 D CB -0.117 40.362 40.800 -0.536 0.000 0.943 70 D HN 0.711 nan 8.370 nan 0.000 0.514 71 H N 1.176 120.238 119.070 -0.013 0.000 3.663 71 H HA 0.063 4.619 4.556 -0.000 0.000 0.250 71 H C 0.107 175.465 175.328 0.051 0.000 1.363 71 H CA -0.065 56.022 56.048 0.064 0.000 1.259 71 H CB -0.333 29.473 29.762 0.073 0.000 1.435 71 H HN -0.120 nan 8.280 nan 0.000 0.692 72 T N 2.154 116.770 114.554 0.102 0.000 2.946 72 T HA -0.073 4.277 4.350 -0.000 0.000 0.311 72 T C -1.165 173.571 174.700 0.060 0.000 1.063 72 T CA -1.168 60.968 62.100 0.059 0.000 1.139 72 T CB 0.952 69.833 68.868 0.022 0.000 0.994 72 T HN 0.379 nan 8.240 nan 0.000 0.547 73 P HA -0.310 nan 4.420 nan 0.000 0.227 73 P C 1.639 178.975 177.300 0.059 0.000 0.926 73 P CA 2.333 65.460 63.100 0.046 0.000 1.077 73 P CB -0.541 31.173 31.700 0.023 0.000 0.699 74 V N -3.254 116.693 119.914 0.055 0.000 2.307 74 V HA -0.213 3.906 4.120 -0.000 0.000 0.245 74 V C 2.349 178.541 176.094 0.163 0.000 1.045 74 V CA 2.388 64.758 62.300 0.117 0.000 1.024 74 V CB -2.077 29.841 31.823 0.157 0.000 0.651 74 V HN 0.005 nan 8.190 nan 0.000 0.449 75 V N 0.850 120.854 119.914 0.150 0.000 2.236 75 V HA -0.401 3.718 4.120 -0.000 0.000 0.255 75 V C 2.856 178.976 176.094 0.043 0.000 1.068 75 V CA 2.992 65.362 62.300 0.116 0.000 1.044 75 V CB -1.319 30.548 31.823 0.073 0.000 0.653 75 V HN 0.476 nan 8.190 nan 0.000 0.448 76 R N -0.528 119.986 120.500 0.023 0.000 2.112 76 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 76 R C 2.301 178.654 176.300 0.087 0.000 1.137 76 R CA 2.018 58.136 56.100 0.031 0.000 0.944 76 R CB -0.716 29.628 30.300 0.074 0.000 0.857 76 R HN 0.412 nan 8.270 nan 0.000 0.435 77 L N 0.545 121.836 121.223 0.114 0.000 2.083 77 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 77 L C 2.146 179.161 176.870 0.241 0.000 1.083 77 L CA 2.030 56.959 54.840 0.148 0.000 0.752 77 L CB -1.071 41.062 42.059 0.123 0.000 0.899 77 L HN 0.230 nan 8.230 nan 0.000 0.433 78 G N -0.420 108.525 108.800 0.241 0.000 2.459 78 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 78 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 78 G C 1.585 176.647 174.900 0.270 0.000 1.183 78 G CA 1.214 46.480 45.100 0.275 0.000 0.776 78 G HN 0.451 nan 8.290 nan 0.000 0.552 79 L N -0.012 121.329 121.223 0.197 0.000 1.989 79 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 79 L C 3.132 180.191 176.870 0.314 0.000 1.071 79 L CA 1.498 56.467 54.840 0.215 0.000 0.749 79 L CB -0.563 41.569 42.059 0.121 0.000 0.890 79 L HN 0.143 nan 8.230 nan 0.000 0.431 80 R N -0.908 119.778 120.500 0.309 0.000 2.136 80 R HA -0.277 4.063 4.340 -0.000 0.000 0.242 80 R C 2.139 178.751 176.300 0.521 0.000 1.131 80 R CA 2.252 58.612 56.100 0.434 0.000 0.937 80 R CB -0.891 29.622 30.300 0.356 0.000 0.863 80 R HN 0.392 nan 8.270 nan 0.000 0.435 81 W N 0.951 122.378 121.300 0.210 0.000 2.311 81 W HA -0.132 4.528 4.660 -0.000 0.000 0.326 81 W C 2.459 179.068 176.519 0.151 0.000 1.239 81 W CA 1.751 59.181 57.345 0.142 0.000 1.258 81 W CB -1.335 28.186 29.460 0.101 0.000 1.165 81 W HN 0.262 nan 8.180 nan 0.000 0.466 82 G N -0.211 108.805 108.800 0.360 0.000 2.574 82 G HA2 -0.389 3.570 3.960 -0.000 0.000 0.220 82 G HA3 -0.389 3.570 3.960 -0.000 0.000 0.220 82 G C 1.597 176.659 174.900 0.269 0.000 1.173 82 G CA 1.280 46.510 45.100 0.218 0.000 0.772 82 G HN 0.248 nan 8.290 nan 0.000 0.585 83 F N 1.345 121.428 119.950 0.221 0.000 2.154 83 F HA -0.070 4.457 4.527 -0.000 0.000 0.301 83 F C 2.621 178.567 175.800 0.244 0.000 1.087 83 F CA 1.293 59.420 58.000 0.211 0.000 1.274 83 F CB -0.123 39.016 39.000 0.231 0.000 1.009 83 F HN 0.127 nan 8.300 nan 0.000 0.485 84 I N -0.486 120.282 120.570 0.330 0.000 2.286 84 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 84 I C 2.107 178.255 176.117 0.051 0.000 1.115 84 I CA 1.105 62.484 61.300 0.133 0.000 1.392 84 I CB -0.566 37.466 38.000 0.053 0.000 1.065 84 I HN 0.123 nan 8.210 nan 0.000 0.418 85 L N -0.321 120.950 121.223 0.080 0.000 2.083 85 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 85 L C 2.492 179.329 176.870 -0.055 0.000 1.083 85 L CA 1.415 56.253 54.840 -0.005 0.000 0.752 85 L CB -0.856 41.187 42.059 -0.028 0.000 0.899 85 L HN 0.117 nan 8.230 nan 0.000 0.433 86 F N 0.914 120.729 119.950 -0.225 0.000 2.120 86 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 86 F C 2.222 177.814 175.800 -0.347 0.000 1.095 86 F CA 1.667 59.472 58.000 -0.324 0.000 1.249 86 F CB -0.118 38.520 39.000 -0.604 0.000 0.995 86 F HN -0.080 nan 8.300 nan 0.000 0.480 87 I N -0.542 119.883 120.570 -0.241 0.000 2.676 87 I HA -0.286 3.884 4.170 -0.000 0.000 0.259 87 I C 2.317 178.140 176.117 -0.491 0.000 1.194 87 I CA 0.690 61.698 61.300 -0.486 0.000 1.473 87 I CB -0.387 37.393 38.000 -0.367 0.000 1.096 87 I HN 0.228 nan 8.210 nan 0.000 0.443 88 M N -0.147 119.287 119.600 -0.278 0.000 2.077 88 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 88 M C 2.692 178.890 176.300 -0.171 0.000 1.070 88 M CA 1.849 57.037 55.300 -0.186 0.000 1.125 88 M CB -0.524 32.011 32.600 -0.108 0.000 1.339 88 M HN 0.319 nan 8.290 nan 0.000 0.409 89 S N 0.613 116.186 115.700 -0.212 0.000 2.359 89 S HA -0.210 4.260 4.470 -0.000 0.000 0.223 89 S C 1.698 176.212 174.600 -0.143 0.000 1.039 89 S CA 1.691 59.775 58.200 -0.195 0.000 1.042 89 S CB -0.362 62.659 63.200 -0.299 0.000 0.915 89 S HN 0.423 nan 8.310 nan 0.000 0.439 90 E N 0.490 120.507 120.200 -0.306 0.000 2.033 90 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 90 E C 2.299 179.052 176.600 0.256 0.000 1.011 90 E CA 1.676 58.038 56.400 -0.062 0.000 0.815 90 E CB -0.884 28.576 29.700 -0.401 0.000 0.755 90 E HN 0.498 nan 8.360 nan 0.000 0.451 91 V N 1.693 121.624 119.914 0.029 0.000 2.313 91 V HA -0.332 3.788 4.120 -0.000 0.000 0.253 91 V C 2.454 178.697 176.094 0.249 0.000 1.070 91 V CA 1.898 64.329 62.300 0.219 0.000 1.057 91 V CB -0.510 31.356 31.823 0.072 0.000 0.653 91 V HN 0.286 nan 8.190 nan 0.000 0.450 92 M N -1.370 118.328 119.600 0.163 0.000 2.067 92 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 92 M C 2.168 178.644 176.300 0.293 0.000 1.069 92 M CA 1.717 57.120 55.300 0.172 0.000 1.117 92 M CB -1.512 31.140 32.600 0.085 0.000 1.334 92 M HN 0.416 nan 8.290 nan 0.000 0.407 93 F N 1.278 121.310 119.950 0.138 0.000 2.045 93 F HA -0.292 4.235 4.527 -0.000 0.000 0.297 93 F C 2.140 178.042 175.800 0.171 0.000 1.114 93 F CA 1.708 59.771 58.000 0.106 0.000 1.207 93 F CB -1.152 37.937 39.000 0.147 0.000 0.964 93 F HN 0.030 nan 8.300 nan 0.000 0.486 94 F N 0.660 120.739 119.950 0.215 0.000 2.307 94 F HA -0.187 4.339 4.527 -0.000 0.000 0.301 94 F C 2.892 178.942 175.800 0.417 0.000 1.076 94 F CA 1.367 59.560 58.000 0.322 0.000 1.383 94 F CB -1.222 38.008 39.000 0.384 0.000 1.055 94 F HN 0.163 nan 8.300 nan 0.000 0.526 95 S N -0.132 115.814 115.700 0.411 0.000 2.402 95 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 95 S C 2.266 177.055 174.600 0.314 0.000 1.021 95 S CA 0.711 59.107 58.200 0.327 0.000 0.974 95 S CB -0.672 62.643 63.200 0.192 0.000 0.800 95 S HN 0.243 nan 8.310 nan 0.000 0.484 96 A N 1.392 124.276 122.820 0.107 0.000 1.845 96 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 96 A C 1.916 179.449 177.584 -0.086 0.000 1.195 96 A CA 1.355 53.348 52.037 -0.074 0.000 0.616 96 A CB -1.590 17.098 19.000 -0.521 0.000 0.832 96 A HN 0.781 nan 8.150 nan 0.000 0.443 97 W N -1.275 120.058 121.300 0.055 0.000 2.318 97 W HA -0.195 4.465 4.660 -0.000 0.000 0.313 97 W C 2.078 178.651 176.519 0.090 0.000 1.221 97 W CA 0.801 58.142 57.345 -0.008 0.000 1.266 97 W CB -0.781 28.552 29.460 -0.212 0.000 1.150 97 W HN 0.331 nan 8.180 nan 0.000 0.496 98 F N -1.321 118.866 119.950 0.395 0.000 2.171 98 F HA -0.233 4.293 4.527 -0.000 0.000 0.300 98 F C 2.261 178.400 175.800 0.565 0.000 1.090 98 F CA 1.406 59.667 58.000 0.435 0.000 1.293 98 F CB -1.042 38.228 39.000 0.450 0.000 1.013 98 F HN -0.066 nan 8.300 nan 0.000 0.486 99 W N 1.046 122.580 121.300 0.391 0.000 2.333 99 W HA -0.233 4.427 4.660 -0.000 0.000 0.316 99 W C 2.840 179.455 176.519 0.159 0.000 1.215 99 W CA 1.892 59.384 57.345 0.245 0.000 1.278 99 W CB -1.266 28.256 29.460 0.104 0.000 1.154 99 W HN 0.114 nan 8.180 nan 0.000 0.486 100 S N 0.158 116.009 115.700 0.253 0.000 2.378 100 S HA -0.325 4.145 4.470 -0.000 0.000 0.221 100 S C 2.092 176.771 174.600 0.132 0.000 1.037 100 S CA 2.094 60.323 58.200 0.047 0.000 1.069 100 S CB -1.518 61.746 63.200 0.107 0.000 1.006 100 S HN 0.220 nan 8.310 nan 0.000 0.423 101 F N 1.341 121.323 119.950 0.054 0.000 2.050 101 F HA -0.259 4.268 4.527 -0.000 0.000 0.294 101 F C 1.859 177.561 175.800 -0.164 0.000 1.113 101 F CA 2.465 60.390 58.000 -0.126 0.000 1.225 101 F CB -1.106 37.671 39.000 -0.373 0.000 0.953 101 F HN 0.337 nan 8.300 nan 0.000 0.501 102 F N 0.367 120.409 119.950 0.153 0.000 2.161 102 F HA -0.215 4.311 4.527 -0.000 0.000 0.300 102 F C 2.527 178.299 175.800 -0.047 0.000 1.089 102 F CA 1.946 59.956 58.000 0.018 0.000 1.282 102 F CB -0.774 38.292 39.000 0.109 0.000 1.010 102 F HN -0.032 nan 8.300 nan 0.000 0.485 103 K N 0.083 120.590 120.400 0.177 0.000 2.025 103 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 103 K C 1.920 178.512 176.600 -0.012 0.000 1.049 103 K CA 1.754 58.112 56.287 0.118 0.000 0.933 103 K CB -0.604 31.910 32.500 0.023 0.000 0.714 103 K HN 0.363 nan 8.250 nan 0.000 0.438 104 H N -0.491 118.552 119.070 -0.044 0.000 2.423 104 H HA -0.026 4.530 4.556 -0.000 0.000 0.297 104 H C 1.910 177.061 175.328 -0.295 0.000 1.075 104 H CA 1.001 56.987 56.048 -0.103 0.000 1.342 104 H CB 0.164 29.884 29.762 -0.072 0.000 1.395 104 H HN 0.359 nan 8.280 nan 0.000 0.530 105 A N 0.493 122.990 122.820 -0.538 0.000 1.969 105 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 105 A C 2.188 179.434 177.584 -0.564 0.000 1.169 105 A CA 0.983 52.334 52.037 -1.142 0.000 0.635 105 A CB -0.309 17.909 19.000 -1.304 0.000 0.810 105 A HN 0.285 nan 8.150 nan 0.000 0.445 106 L N -2.562 118.449 121.223 -0.355 0.000 2.130 106 L HA 0.054 4.394 4.340 -0.000 0.000 0.200 106 L C 0.254 176.754 176.870 -0.616 0.000 1.075 106 L CA 0.571 55.097 54.840 -0.524 0.000 0.768 106 L CB -0.078 41.477 42.059 -0.840 0.000 0.933 106 L HN 0.457 nan 8.230 nan 0.000 0.451 107 Y N 0.219 120.543 120.300 0.041 0.000 2.836 107 Y HA 0.335 4.885 4.550 -0.000 0.000 0.359 107 Y C -2.292 173.661 175.900 0.089 0.000 1.060 107 Y CA -3.567 54.570 58.100 0.060 0.000 1.161 107 Y CB -0.624 37.872 38.460 0.060 0.000 1.225 107 Y HN 0.011 nan 8.280 nan 0.000 0.621 108 P HA 0.045 nan 4.420 nan 0.000 0.271 108 P C 0.014 177.401 177.300 0.146 0.000 1.218 108 P CA -0.097 63.102 63.100 0.164 0.000 0.780 108 P CB 0.797 32.585 31.700 0.146 0.000 0.901 109 M N 1.448 121.120 119.600 0.119 0.000 2.228 109 M HA 0.485 4.965 4.480 -0.000 0.000 0.351 109 M C 0.879 177.211 176.300 0.054 0.000 1.233 109 M CA 0.460 55.810 55.300 0.083 0.000 1.129 109 M CB -0.178 32.456 32.600 0.057 0.000 1.604 109 M HN 0.553 nan 8.290 nan 0.000 0.457 110 G N 2.503 111.332 108.800 0.047 0.000 2.677 110 G HA2 0.560 4.520 3.960 -0.000 0.000 0.291 110 G HA3 0.560 4.520 3.960 -0.000 0.000 0.291 110 G C -2.601 172.315 174.900 0.027 0.000 1.435 110 G CA -0.914 44.205 45.100 0.032 0.000 0.826 110 G HN 0.355 nan 8.290 nan 0.000 0.491 111 P HA -0.113 nan 4.420 nan 0.000 0.220 111 P C 0.733 178.043 177.300 0.016 0.000 1.142 111 P CA 1.311 64.419 63.100 0.014 0.000 0.801 111 P CB 0.385 32.090 31.700 0.008 0.000 0.764 112 E N -1.612 118.601 120.200 0.022 0.000 2.624 112 E HA 0.147 4.497 4.350 -0.000 0.000 0.210 112 E C -0.230 176.386 176.600 0.026 0.000 0.997 112 E CA -0.106 56.307 56.400 0.021 0.000 0.999 112 E CB 0.395 30.107 29.700 0.020 0.000 1.040 112 E HN 0.143 nan 8.360 nan 0.000 0.469 113 S N 2.892 118.611 115.700 0.032 0.000 2.531 113 S HA 0.138 4.608 4.470 -0.000 0.000 0.279 113 S C -1.528 173.088 174.600 0.027 0.000 1.305 113 S CA -0.753 57.470 58.200 0.039 0.000 1.058 113 S CB 0.653 63.886 63.200 0.054 0.000 0.899 113 S HN 0.189 nan 8.310 nan 0.000 0.493 114 P HA 0.371 nan 4.420 nan 0.000 0.262 114 P C 0.357 177.667 177.300 0.017 0.000 1.651 114 P CA -0.199 62.914 63.100 0.021 0.000 1.119 114 P CB -0.071 31.627 31.700 -0.004 0.000 1.552 115 I N -0.360 120.221 120.570 0.019 0.000 2.163 115 I HA -0.093 4.077 4.170 -0.000 0.000 0.240 115 I C 1.189 177.325 176.117 0.031 0.000 1.081 115 I CA 1.360 62.671 61.300 0.018 0.000 1.353 115 I CB -0.387 37.622 38.000 0.015 0.000 1.054 115 I HN -0.033 nan 8.210 nan 0.000 0.407 116 I N 0.611 121.204 120.570 0.038 0.000 2.530 116 I HA 0.280 4.450 4.170 -0.000 0.000 0.297 116 I C -0.469 175.688 176.117 0.066 0.000 1.011 116 I CA -0.793 60.538 61.300 0.051 0.000 1.107 116 I CB 1.379 39.402 38.000 0.038 0.000 1.285 116 I HN 0.045 nan 8.210 nan 0.000 0.436 117 D N 3.217 123.671 120.400 0.089 0.000 2.348 117 D HA 0.423 5.062 4.640 -0.000 0.000 0.249 117 D C 0.585 176.929 176.300 0.073 0.000 1.110 117 D CA -0.154 53.907 54.000 0.102 0.000 0.967 117 D CB 1.587 42.473 40.800 0.143 0.000 1.139 117 D HN 0.673 nan 8.370 nan 0.000 0.466 118 G N -0.268 108.576 108.800 0.073 0.000 2.735 118 G HA2 0.463 4.423 3.960 -0.000 0.000 0.192 118 G HA3 0.463 4.423 3.960 -0.000 0.000 0.192 118 G C -0.106 174.824 174.900 0.050 0.000 1.547 118 G CA -0.262 44.868 45.100 0.051 0.000 1.080 118 G HN 0.455 nan 8.290 nan 0.000 0.569 119 I N -0.644 119.949 120.570 0.039 0.000 2.509 119 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 119 I C -1.291 174.866 176.117 0.066 0.000 1.020 119 I CA -0.512 60.806 61.300 0.030 0.000 1.088 119 I CB 2.339 40.327 38.000 -0.020 0.000 1.267 119 I HN 0.352 nan 8.210 nan 0.000 0.430 120 F N 6.987 126.878 119.950 -0.097 0.000 2.576 120 F HA 0.767 5.294 4.527 -0.000 0.000 0.313 120 F C -2.491 173.207 175.800 -0.170 0.000 1.078 120 F CA -2.251 55.673 58.000 -0.128 0.000 0.921 120 F CB 1.398 40.312 39.000 -0.143 0.000 1.232 120 F HN 0.216 nan 8.300 nan 0.000 0.459 121 P HA 0.205 nan 4.420 nan 0.000 0.269 121 P C -2.683 174.254 177.300 -0.605 0.000 1.217 121 P CA -0.718 61.482 63.100 -1.500 0.000 0.783 121 P CB -0.324 30.599 31.700 -1.294 0.000 0.898 122 P HA -0.012 nan 4.420 nan 0.000 0.265 122 P C -0.040 177.119 177.300 -0.235 0.000 1.187 122 P CA 0.225 63.190 63.100 -0.226 0.000 0.766 122 P CB 0.320 31.926 31.700 -0.156 0.000 0.820 123 E N 1.930 122.040 120.200 -0.149 0.000 2.652 123 E HA 0.181 4.531 4.350 -0.000 0.000 0.255 123 E C 1.424 177.941 176.600 -0.137 0.000 0.952 123 E CA 1.775 58.097 56.400 -0.129 0.000 0.947 123 E CB -0.896 28.754 29.700 -0.083 0.000 0.912 123 E HN 0.752 nan 8.360 nan 0.000 0.489 124 G N 4.123 112.837 108.800 -0.144 0.000 2.160 124 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.251 124 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.251 124 G C 0.238 175.041 174.900 -0.162 0.000 1.008 124 G CA 0.144 45.166 45.100 -0.131 0.000 0.724 124 G HN 0.486 nan 8.290 nan 0.000 0.514 125 I N 0.487 120.909 120.570 -0.247 0.000 2.428 125 I HA 0.466 4.636 4.170 -0.000 0.000 0.296 125 I C 0.406 176.317 176.117 -0.344 0.000 0.985 125 I CA -0.696 60.396 61.300 -0.346 0.000 1.260 125 I CB 1.503 39.138 38.000 -0.608 0.000 1.389 125 I HN -0.027 nan 8.210 nan 0.000 0.484 126 I N 5.547 125.954 120.570 -0.273 0.000 2.405 126 I HA 0.097 4.267 4.170 -0.000 0.000 0.280 126 I C 0.462 176.435 176.117 -0.240 0.000 1.027 126 I CA -0.464 60.694 61.300 -0.235 0.000 1.161 126 I CB 1.540 39.432 38.000 -0.181 0.000 1.300 126 I HN 0.569 nan 8.210 nan 0.000 0.463 127 T N 2.186 116.573 114.554 -0.279 0.000 2.903 127 T HA 0.286 4.636 4.350 -0.000 0.000 0.314 127 T C 0.086 174.816 174.700 0.050 0.000 1.078 127 T CA -0.217 61.802 62.100 -0.136 0.000 1.114 127 T CB 0.611 69.401 68.868 -0.130 0.000 0.987 127 T HN 0.055 nan 8.240 nan 0.000 0.548 128 F N 0.541 120.520 119.950 0.048 0.000 2.390 128 F HA 0.321 4.848 4.527 -0.000 0.000 0.307 128 F C 1.200 177.073 175.800 0.123 0.000 1.227 128 F CA -0.824 57.252 58.000 0.126 0.000 1.179 128 F CB 0.240 39.398 39.000 0.264 0.000 1.280 128 F HN 0.580 nan 8.300 nan 0.000 0.548 129 D N 1.781 122.401 120.400 0.366 0.000 2.336 129 D HA 0.187 4.827 4.640 -0.000 0.000 0.249 129 D C -1.824 174.597 176.300 0.202 0.000 1.213 129 D CA -2.272 51.885 54.000 0.261 0.000 0.870 129 D CB 1.227 42.185 40.800 0.263 0.000 1.076 129 D HN 0.021 nan 8.370 nan 0.000 0.483 130 P HA -0.100 nan 4.420 nan 0.000 0.216 130 P C 0.723 177.778 177.300 -0.408 0.000 1.150 130 P CA 1.249 64.083 63.100 -0.444 0.000 0.837 130 P CB -0.025 31.067 31.700 -1.013 0.000 0.786 131 W N -2.560 118.856 121.300 0.193 0.000 3.290 131 W HA 0.145 4.804 4.660 -0.000 0.000 0.287 131 W C 2.355 178.989 176.519 0.192 0.000 1.288 131 W CA -0.110 57.350 57.345 0.192 0.000 1.725 131 W CB -1.102 28.451 29.460 0.155 0.000 1.103 131 W HN 0.176 nan 8.180 nan 0.000 0.670 132 H N 0.236 119.464 119.070 0.264 0.000 2.268 132 H HA -0.024 4.532 4.556 -0.000 0.000 0.313 132 H C 1.825 177.250 175.328 0.162 0.000 1.056 132 H CA 1.864 58.035 56.048 0.205 0.000 1.369 132 H CB -0.328 29.547 29.762 0.188 0.000 1.422 132 H HN 0.010 nan 8.280 nan 0.000 0.520 133 L N -0.098 121.079 121.223 -0.077 0.000 2.362 133 L HA 0.267 4.606 4.340 -0.000 0.000 0.204 133 L C -1.114 175.745 176.870 -0.019 0.000 1.060 133 L CA 0.152 54.912 54.840 -0.132 0.000 0.827 133 L CB -0.607 41.452 42.059 0.001 0.000 1.027 133 L HN 0.215 nan 8.230 nan 0.000 0.474 134 P HA -0.237 nan 4.420 nan 0.000 0.214 134 P C 1.922 179.294 177.300 0.120 0.000 1.172 134 P CA 1.516 64.589 63.100 -0.045 0.000 0.925 134 P CB -0.093 31.458 31.700 -0.249 0.000 0.793 135 L N -1.176 120.147 121.223 0.168 0.000 2.043 135 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 135 L C 2.165 179.034 176.870 -0.001 0.000 1.075 135 L CA 1.910 56.788 54.840 0.063 0.000 0.752 135 L CB -1.365 40.835 42.059 0.234 0.000 0.891 135 L HN -0.138 nan 8.230 nan 0.000 0.432 136 I N -0.119 120.459 120.570 0.015 0.000 2.091 136 I HA -0.343 3.827 4.170 -0.000 0.000 0.239 136 I C 2.277 178.350 176.117 -0.073 0.000 1.061 136 I CA 1.403 62.691 61.300 -0.020 0.000 1.317 136 I CB -1.834 36.184 38.000 0.030 0.000 1.031 136 I HN 0.374 nan 8.210 nan 0.000 0.401 137 N N 0.259 118.919 118.700 -0.067 0.000 2.289 137 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 137 N C 1.768 177.321 175.510 0.071 0.000 1.016 137 N CA 1.586 54.553 53.050 -0.137 0.000 0.872 137 N CB -0.307 37.916 38.487 -0.440 0.000 0.973 137 N HN 0.436 nan 8.380 nan 0.000 0.433 138 T N 1.315 115.953 114.554 0.140 0.000 2.896 138 T HA 0.101 4.451 4.350 -0.000 0.000 0.263 138 T C 2.106 176.788 174.700 -0.030 0.000 1.050 138 T CA 0.335 62.496 62.100 0.102 0.000 1.140 138 T CB 0.044 68.679 68.868 -0.389 0.000 0.877 138 T HN 0.143 nan 8.240 nan 0.000 0.457 139 L N 0.305 121.495 121.223 -0.056 0.000 2.093 139 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 139 L C 2.368 179.207 176.870 -0.052 0.000 1.085 139 L CA 1.052 55.863 54.840 -0.049 0.000 0.755 139 L CB -0.558 41.476 42.059 -0.042 0.000 0.904 139 L HN 0.254 nan 8.230 nan 0.000 0.435 140 I N -0.268 120.259 120.570 -0.071 0.000 2.286 140 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 140 I C 2.315 178.413 176.117 -0.033 0.000 1.115 140 I CA 1.354 62.603 61.300 -0.085 0.000 1.392 140 I CB -0.070 37.844 38.000 -0.143 0.000 1.065 140 I HN 0.221 nan 8.210 nan 0.000 0.418 141 L N -0.505 120.692 121.223 -0.042 0.000 2.084 141 L HA -0.101 4.239 4.340 -0.000 0.000 0.202 141 L C 2.469 179.311 176.870 -0.046 0.000 1.074 141 L CA 0.773 55.551 54.840 -0.103 0.000 0.757 141 L CB -0.626 41.258 42.059 -0.291 0.000 0.918 141 L HN 0.175 nan 8.230 nan 0.000 0.444 142 L N -0.197 120.999 121.223 -0.045 0.000 1.976 142 L HA -0.406 3.934 4.340 -0.000 0.000 0.223 142 L C 2.981 179.853 176.870 0.003 0.000 1.081 142 L CA 1.871 56.694 54.840 -0.028 0.000 0.784 142 L CB -0.917 41.130 42.059 -0.021 0.000 0.896 142 L HN 0.523 nan 8.230 nan 0.000 0.438 143 C N -0.539 118.759 119.300 -0.003 0.000 2.336 143 C HA -0.301 4.159 4.460 -0.000 0.000 0.275 143 C C 3.408 178.414 174.990 0.027 0.000 1.175 143 C CA 1.865 60.883 59.018 -0.000 0.000 1.771 143 C CB -0.759 26.962 27.740 -0.031 0.000 2.030 143 C HN 0.677 nan 8.230 nan 0.000 0.442 144 S N 0.046 115.781 115.700 0.058 0.000 2.372 144 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 144 S C 1.982 176.689 174.600 0.177 0.000 1.044 144 S CA 2.471 60.740 58.200 0.116 0.000 1.050 144 S CB -1.054 62.297 63.200 0.252 0.000 0.901 144 S HN 0.875 nan 8.310 nan 0.000 0.447 145 G N 0.665 109.609 108.800 0.240 0.000 2.631 145 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 145 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 145 G C 1.732 176.719 174.900 0.145 0.000 1.214 145 G CA 1.416 46.612 45.100 0.160 0.000 0.785 145 G HN 0.685 nan 8.290 nan 0.000 0.596 146 C N 1.060 120.430 119.300 0.117 0.000 2.413 146 C HA 0.160 4.620 4.460 -0.000 0.000 0.277 146 C C 3.491 178.588 174.990 0.178 0.000 1.265 146 C CA 0.748 59.859 59.018 0.155 0.000 1.752 146 C CB -1.256 26.548 27.740 0.107 0.000 1.998 146 C HN 0.586 nan 8.230 nan 0.000 0.489 147 A N 0.161 123.033 122.820 0.087 0.000 2.066 147 A HA 0.316 4.636 4.320 -0.000 0.000 0.218 147 A C 2.269 179.912 177.584 0.099 0.000 1.157 147 A CA 1.573 53.632 52.037 0.036 0.000 0.670 147 A CB -0.481 18.474 19.000 -0.074 0.000 0.804 147 A HN 0.577 nan 8.150 nan 0.000 0.453 148 A N -1.655 121.213 122.820 0.081 0.000 1.984 148 A HA 0.094 4.414 4.320 -0.000 0.000 0.214 148 A C 2.189 179.894 177.584 0.201 0.000 1.173 148 A CA 1.747 53.804 52.037 0.033 0.000 0.673 148 A CB -0.715 18.191 19.000 -0.157 0.000 0.830 148 A HN 0.331 nan 8.150 nan 0.000 0.453 149 T N -1.098 113.639 114.554 0.305 0.000 2.812 149 T HA -0.136 4.214 4.350 -0.000 0.000 0.264 149 T C 1.603 176.561 174.700 0.429 0.000 1.042 149 T CA 1.146 63.484 62.100 0.397 0.000 1.140 149 T CB -0.317 68.798 68.868 0.411 0.000 0.870 149 T HN 0.705 nan 8.240 nan 0.000 0.445 150 W N 2.586 123.994 121.300 0.181 0.000 2.325 150 W HA -0.182 4.478 4.660 -0.000 0.000 0.299 150 W C 2.263 178.909 176.519 0.211 0.000 1.215 150 W CA 1.403 58.836 57.345 0.146 0.000 1.244 150 W CB -0.862 28.657 29.460 0.099 0.000 1.140 150 W HN 0.305 nan 8.180 nan 0.000 0.523 151 A N -0.005 123.188 122.820 0.622 0.000 1.877 151 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 151 A C 1.903 179.799 177.584 0.520 0.000 1.186 151 A CA 2.213 54.584 52.037 0.558 0.000 0.620 151 A CB -1.564 17.738 19.000 0.503 0.000 0.822 151 A HN 0.486 nan 8.150 nan 0.000 0.443 152 H N -0.650 118.728 119.070 0.514 0.000 2.254 152 H HA -0.254 4.302 4.556 -0.000 0.000 0.294 152 H C 1.952 177.350 175.328 0.117 0.000 1.071 152 H CA 2.472 58.802 56.048 0.469 0.000 1.228 152 H CB -1.001 29.026 29.762 0.441 0.000 1.358 152 H HN 0.746 nan 8.280 nan 0.000 0.495 153 H N -0.119 118.879 119.070 -0.120 0.000 2.289 153 H HA -0.218 4.338 4.556 -0.000 0.000 0.294 153 H C 2.215 177.415 175.328 -0.213 0.000 1.095 153 H CA 2.602 58.489 56.048 -0.268 0.000 1.256 153 H CB -0.573 29.039 29.762 -0.250 0.000 1.359 153 H HN 0.462 nan 8.280 nan 0.000 0.487 154 A N 0.860 123.672 122.820 -0.013 0.000 1.859 154 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 154 A C 2.531 180.016 177.584 -0.164 0.000 1.209 154 A CA 2.053 54.047 52.037 -0.072 0.000 0.639 154 A CB -1.394 17.603 19.000 -0.005 0.000 0.835 154 A HN 0.572 nan 8.150 nan 0.000 0.450 155 L N -0.079 121.032 121.223 -0.187 0.000 1.997 155 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 155 L C 2.327 178.961 176.870 -0.393 0.000 1.074 155 L CA 2.652 57.304 54.840 -0.314 0.000 0.763 155 L CB -0.390 41.340 42.059 -0.548 0.000 0.890 155 L HN 0.209 nan 8.230 nan 0.000 0.434 156 V N -1.449 118.188 119.914 -0.461 0.000 2.488 156 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 156 V C 2.419 178.325 176.094 -0.314 0.000 1.046 156 V CA 1.978 64.006 62.300 -0.455 0.000 1.053 156 V CB -0.938 30.598 31.823 -0.479 0.000 0.679 156 V HN 0.604 nan 8.190 nan 0.000 0.458 157 H N -0.486 118.273 119.070 -0.517 0.000 2.520 157 H HA 0.109 4.665 4.556 -0.000 0.000 0.279 157 H C 1.833 176.949 175.328 -0.354 0.000 0.990 157 H CA 1.143 56.870 56.048 -0.535 0.000 1.288 157 H CB 0.842 29.929 29.762 -1.124 0.000 1.446 157 H HN 0.487 nan 8.280 nan 0.000 0.538 158 E N -0.290 119.764 120.200 -0.244 0.000 2.508 158 E HA 0.034 4.384 4.350 -0.000 0.000 0.217 158 E C 0.071 176.573 176.600 -0.164 0.000 0.896 158 E CA -0.142 56.142 56.400 -0.193 0.000 1.118 158 E CB 0.777 30.404 29.700 -0.120 0.000 1.133 158 E HN 0.324 nan 8.360 nan 0.000 0.526 159 N N 1.581 120.175 118.700 -0.177 0.000 2.741 159 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 159 N C -0.703 174.741 175.510 -0.109 0.000 1.115 159 N CA -0.035 52.921 53.050 -0.156 0.000 0.724 159 N CB -0.650 37.750 38.487 -0.146 0.000 1.090 159 N HN 0.031 nan 8.380 nan 0.000 0.558 160 N N 0.979 119.625 118.700 -0.091 0.000 2.401 160 N HA 0.160 4.900 4.740 -0.000 0.000 0.255 160 N C 0.912 176.404 175.510 -0.029 0.000 1.110 160 N CA 0.063 53.081 53.050 -0.053 0.000 0.949 160 N CB 0.664 39.133 38.487 -0.029 0.000 1.110 160 N HN 0.281 nan 8.380 nan 0.000 0.490 161 R N 2.151 122.634 120.500 -0.030 0.000 2.173 161 R HA 0.036 4.376 4.340 -0.000 0.000 0.208 161 R C 1.871 178.179 176.300 0.013 0.000 1.035 161 R CA 0.581 56.682 56.100 0.001 0.000 1.004 161 R CB 0.239 30.539 30.300 -0.000 0.000 0.917 161 R HN 0.603 nan 8.270 nan 0.000 0.462 162 R N 0.747 121.221 120.500 -0.044 0.000 2.070 162 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 162 R C 1.727 177.973 176.300 -0.090 0.000 1.138 162 R CA 1.907 57.934 56.100 -0.122 0.000 0.936 162 R CB -0.906 29.237 30.300 -0.262 0.000 0.839 162 R HN -0.019 nan 8.270 nan 0.000 0.429 163 D N 0.408 120.786 120.400 -0.036 0.000 2.170 163 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 163 D C 1.926 178.426 176.300 0.334 0.000 1.004 163 D CA 1.621 55.734 54.000 0.187 0.000 0.860 163 D CB 0.012 40.954 40.800 0.237 0.000 0.931 163 D HN 0.178 nan 8.370 nan 0.000 0.448 164 V N 1.124 121.180 119.914 0.237 0.000 2.237 164 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 164 V C 2.671 178.942 176.094 0.294 0.000 1.046 164 V CA 2.168 64.630 62.300 0.269 0.000 1.007 164 V CB -0.898 31.013 31.823 0.148 0.000 0.638 164 V HN 0.294 nan 8.190 nan 0.000 0.445 165 A N -1.562 121.403 122.820 0.241 0.000 1.940 165 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 165 A C 1.915 179.685 177.584 0.309 0.000 1.176 165 A CA 1.953 54.132 52.037 0.237 0.000 0.631 165 A CB -0.806 18.312 19.000 0.197 0.000 0.814 165 A HN 0.666 nan 8.150 nan 0.000 0.446 166 W N 0.041 121.378 121.300 0.061 0.000 2.355 166 W HA -0.027 4.632 4.660 -0.000 0.000 0.309 166 W C 2.585 179.094 176.519 -0.016 0.000 1.206 166 W CA 1.111 58.465 57.345 0.014 0.000 1.284 166 W CB -1.155 28.311 29.460 0.010 0.000 1.145 166 W HN 0.344 nan 8.180 nan 0.000 0.502 167 G N 0.177 109.139 108.800 0.270 0.000 2.476 167 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 167 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 167 G C 1.619 176.541 174.900 0.036 0.000 1.164 167 G CA 1.300 46.478 45.100 0.130 0.000 0.768 167 G HN 0.211 nan 8.290 nan 0.000 0.560 168 L N 0.502 121.764 121.223 0.065 0.000 1.994 168 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 168 L C 3.475 180.291 176.870 -0.091 0.000 1.071 168 L CA 1.191 56.008 54.840 -0.039 0.000 0.745 168 L CB -0.682 41.385 42.059 0.013 0.000 0.892 168 L HN 0.339 nan 8.230 nan 0.000 0.431 169 A N 0.198 122.987 122.820 -0.051 0.000 1.841 169 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 169 A C 2.210 179.707 177.584 -0.144 0.000 1.199 169 A CA 1.893 53.872 52.037 -0.096 0.000 0.621 169 A CB -0.997 17.943 19.000 -0.100 0.000 0.835 169 A HN 0.288 nan 8.150 nan 0.000 0.445 170 L N -0.294 120.827 121.223 -0.171 0.000 1.997 170 L HA -0.294 4.045 4.340 -0.000 0.000 0.227 170 L C 2.865 179.637 176.870 -0.164 0.000 1.087 170 L CA 2.783 57.511 54.840 -0.186 0.000 0.797 170 L CB -0.851 41.087 42.059 -0.202 0.000 0.902 170 L HN 0.442 nan 8.230 nan 0.000 0.441 171 A N -0.788 121.926 122.820 -0.177 0.000 1.892 171 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 171 A C 2.247 179.646 177.584 -0.308 0.000 1.188 171 A CA 2.373 54.261 52.037 -0.249 0.000 0.631 171 A CB -1.001 17.799 19.000 -0.333 0.000 0.822 171 A HN 0.558 nan 8.150 nan 0.000 0.447 172 I N -0.363 120.042 120.570 -0.275 0.000 2.179 172 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 172 I C 2.860 178.897 176.117 -0.133 0.000 1.088 172 I CA 1.194 62.354 61.300 -0.233 0.000 1.357 172 I CB -0.289 37.606 38.000 -0.174 0.000 1.051 172 I HN 0.340 nan 8.210 nan 0.000 0.409 173 A N 0.277 123.029 122.820 -0.114 0.000 2.066 173 A HA -0.021 4.298 4.320 -0.000 0.000 0.218 173 A C 2.260 179.804 177.584 -0.066 0.000 1.157 173 A CA 0.990 52.979 52.037 -0.080 0.000 0.670 173 A CB -0.523 18.424 19.000 -0.090 0.000 0.804 173 A HN 0.392 nan 8.150 nan 0.000 0.453 174 L N -1.260 119.920 121.223 -0.072 0.000 2.209 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 174 L C 2.746 179.640 176.870 0.040 0.000 1.094 174 L CA 0.775 55.587 54.840 -0.047 0.000 0.790 174 L CB -0.624 41.405 42.059 -0.051 0.000 0.932 174 L HN 0.483 nan 8.230 nan 0.000 0.447 175 G N 0.045 108.898 108.800 0.089 0.000 2.421 175 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.216 175 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.216 175 G C 1.772 176.771 174.900 0.165 0.000 1.171 175 G CA 0.866 46.121 45.100 0.259 0.000 0.775 175 G HN 0.440 nan 8.290 nan 0.000 0.543 176 A N 0.389 123.260 122.820 0.085 0.000 1.908 176 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 176 A C 2.389 180.016 177.584 0.070 0.000 1.181 176 A CA 1.736 53.818 52.037 0.074 0.000 0.627 176 A CB -0.550 18.473 19.000 0.037 0.000 0.818 176 A HN 0.394 nan 8.150 nan 0.000 0.445 177 L N -1.481 119.753 121.223 0.019 0.000 1.997 177 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 177 L C 2.242 179.089 176.870 -0.039 0.000 1.074 177 L CA 2.483 57.296 54.840 -0.045 0.000 0.763 177 L CB -0.736 41.203 42.059 -0.199 0.000 0.890 177 L HN 0.477 nan 8.230 nan 0.000 0.434 178 F N 0.016 119.853 119.950 -0.189 0.000 2.043 178 F HA -0.378 4.149 4.527 -0.000 0.000 0.297 178 F C 2.413 178.146 175.800 -0.112 0.000 1.118 178 F CA 2.614 60.483 58.000 -0.217 0.000 1.202 178 F CB -0.936 37.908 39.000 -0.260 0.000 0.965 178 F HN 0.172 nan 8.300 nan 0.000 0.482 179 T N 0.298 114.984 114.554 0.220 0.000 2.565 179 T HA -0.310 4.040 4.350 -0.000 0.000 0.265 179 T C 2.060 176.785 174.700 0.041 0.000 1.082 179 T CA 2.259 64.431 62.100 0.119 0.000 1.173 179 T CB -1.181 67.764 68.868 0.129 0.000 0.864 179 T HN 0.199 nan 8.240 nan 0.000 0.425 180 V N 0.672 120.642 119.914 0.093 0.000 2.252 180 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 180 V C 2.288 178.471 176.094 0.149 0.000 1.056 180 V CA 1.900 64.277 62.300 0.129 0.000 1.022 180 V CB -0.847 31.075 31.823 0.165 0.000 0.641 180 V HN 0.340 nan 8.190 nan 0.000 0.445 181 F N -0.077 119.773 119.950 -0.167 0.000 2.095 181 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 181 F C 2.549 178.190 175.800 -0.264 0.000 1.104 181 F CA 1.948 59.812 58.000 -0.227 0.000 1.232 181 F CB -1.077 37.733 39.000 -0.316 0.000 0.987 181 F HN 0.141 nan 8.300 nan 0.000 0.475 182 Q N 0.372 120.020 119.800 -0.253 0.000 2.029 182 Q HA -0.219 4.121 4.340 -0.000 0.000 0.209 182 Q C 2.362 178.091 176.000 -0.452 0.000 0.999 182 Q CA 2.357 57.897 55.803 -0.439 0.000 0.857 182 Q CB -0.903 27.568 28.738 -0.446 0.000 0.926 182 Q HN 0.341 nan 8.270 nan 0.000 0.415 183 A N -0.843 121.828 122.820 -0.247 0.000 1.917 183 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 183 A C 2.043 179.627 177.584 0.001 0.000 1.182 183 A CA 1.785 53.767 52.037 -0.092 0.000 0.633 183 A CB -1.229 17.789 19.000 0.031 0.000 0.819 183 A HN 0.617 nan 8.150 nan 0.000 0.448 184 Y N 0.518 120.737 120.300 -0.134 0.000 2.053 184 Y HA -0.290 4.260 4.550 -0.000 0.000 0.277 184 Y C 2.443 178.311 175.900 -0.054 0.000 1.159 184 Y CA 2.473 60.470 58.100 -0.172 0.000 1.125 184 Y CB -0.352 37.910 38.460 -0.331 0.000 0.969 184 Y HN 0.479 nan 8.280 nan 0.000 0.492 185 E N -1.031 119.238 120.200 0.115 0.000 2.086 185 E HA -0.292 4.057 4.350 -0.000 0.000 0.200 185 E C 1.993 178.863 176.600 0.451 0.000 1.012 185 E CA 1.706 58.254 56.400 0.246 0.000 0.812 185 E CB -0.439 29.273 29.700 0.019 0.000 0.743 185 E HN 0.502 nan 8.360 nan 0.000 0.453 186 Y N 0.743 121.186 120.300 0.240 0.000 2.036 186 Y HA -0.263 4.287 4.550 -0.000 0.000 0.273 186 Y C 2.857 178.848 175.900 0.153 0.000 1.135 186 Y CA 1.026 59.282 58.100 0.260 0.000 1.106 186 Y CB -1.467 37.126 38.460 0.221 0.000 0.976 186 Y HN 0.009 nan 8.280 nan 0.000 0.483 187 S N -0.444 115.404 115.700 0.247 0.000 2.406 187 S HA -0.298 4.172 4.470 -0.000 0.000 0.242 187 S C 1.065 175.780 174.600 0.192 0.000 1.079 187 S CA 2.086 60.372 58.200 0.143 0.000 1.133 187 S CB -0.593 62.619 63.200 0.019 0.000 1.005 187 S HN 0.571 nan 8.310 nan 0.000 0.443 188 H N 0.819 119.823 119.070 -0.110 0.000 2.713 188 H HA 0.640 5.196 4.556 -0.000 0.000 0.294 188 H C 0.118 175.384 175.328 -0.102 0.000 1.366 188 H CA 0.093 56.072 56.048 -0.116 0.000 1.139 188 H CB -0.600 29.080 29.762 -0.136 0.000 1.487 188 H HN 0.423 nan 8.280 nan 0.000 0.504 189 A N 0.281 123.091 122.820 -0.016 0.000 2.310 189 A HA 0.618 4.938 4.320 -0.000 0.000 0.299 189 A C 1.237 178.539 177.584 -0.470 0.000 1.147 189 A CA -0.019 51.855 52.037 -0.271 0.000 0.818 189 A CB 0.579 19.454 19.000 -0.208 0.000 1.096 189 A HN 0.503 nan 8.150 nan 0.000 0.495 190 A N 1.761 124.192 122.820 -0.649 0.000 2.218 190 A HA 0.493 4.813 4.320 -0.000 0.000 0.209 190 A C 0.310 177.796 177.584 -0.163 0.000 1.168 190 A CA 0.547 52.373 52.037 -0.352 0.000 0.804 190 A CB -0.456 18.348 19.000 -0.327 0.000 0.834 190 A HN 1.229 nan 8.150 nan 0.000 0.482 191 F N -3.801 116.081 119.950 -0.114 0.000 2.629 191 F HA 0.800 5.327 4.527 -0.000 0.000 0.316 191 F C 0.348 176.236 175.800 0.148 0.000 1.081 191 F CA -1.198 56.786 58.000 -0.027 0.000 0.954 191 F CB 0.550 39.512 39.000 -0.063 0.000 1.337 191 F HN -0.002 nan 8.300 nan 0.000 0.474 192 G N 0.144 109.164 108.800 0.368 0.000 2.535 192 G HA2 0.339 4.299 3.960 -0.000 0.000 0.303 192 G HA3 0.339 4.299 3.960 -0.000 0.000 0.303 192 G C -0.743 174.481 174.900 0.539 0.000 1.237 192 G CA -0.452 44.823 45.100 0.292 0.000 0.986 192 G HN 0.709 nan 8.290 nan 0.000 0.494 193 F N 0.718 120.698 119.950 0.049 0.000 2.343 193 F HA 0.479 5.006 4.527 -0.000 0.000 0.286 193 F C 1.710 177.539 175.800 0.047 0.000 1.057 193 F CA 0.137 58.133 58.000 -0.006 0.000 1.365 193 F CB -0.604 38.134 39.000 -0.436 0.000 1.114 193 F HN 0.494 nan 8.300 nan 0.000 0.545 194 A N 0.001 122.804 122.820 -0.027 0.000 2.281 194 A HA 0.390 4.710 4.320 -0.000 0.000 0.271 194 A C 1.663 179.262 177.584 0.025 0.000 1.196 194 A CA 0.349 52.310 52.037 -0.126 0.000 0.807 194 A CB -1.238 17.659 19.000 -0.172 0.000 1.138 194 A HN 1.107 nan 8.150 nan 0.000 0.506 195 G N -0.762 108.035 108.800 -0.005 0.000 2.327 195 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.297 195 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.297 195 G C 0.085 175.009 174.900 0.040 0.000 0.994 195 G CA 1.584 46.692 45.100 0.013 0.000 0.735 195 G HN 2.060 nan 8.290 nan 0.000 0.518 196 N N -1.980 116.772 118.700 0.086 0.000 2.578 196 N HA 0.436 5.176 4.740 -0.000 0.000 0.282 196 N C 1.125 176.711 175.510 0.127 0.000 1.119 196 N CA -0.418 52.687 53.050 0.090 0.000 0.948 196 N CB 0.882 39.434 38.487 0.107 0.000 1.546 196 N HN 0.260 nan 8.380 nan 0.000 0.525 197 I N -0.680 119.920 120.570 0.049 0.000 2.091 197 I HA -0.359 3.810 4.170 -0.000 0.000 0.240 197 I C 2.023 178.208 176.117 0.113 0.000 1.046 197 I CA 1.326 62.634 61.300 0.014 0.000 1.306 197 I CB -0.715 37.161 38.000 -0.207 0.000 1.018 197 I HN 0.576 nan 8.210 nan 0.000 0.404 198 Y N 2.503 122.798 120.300 -0.009 0.000 2.102 198 Y HA -0.244 4.306 4.550 -0.000 0.000 0.280 198 Y C 2.558 178.450 175.900 -0.012 0.000 1.178 198 Y CA 1.908 59.985 58.100 -0.039 0.000 1.146 198 Y CB -1.022 37.301 38.460 -0.228 0.000 0.968 198 Y HN 0.233 nan 8.280 nan 0.000 0.504 199 G N -0.485 108.526 108.800 0.353 0.000 2.459 199 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 199 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 199 G C 1.870 177.144 174.900 0.623 0.000 1.183 199 G CA 1.522 47.024 45.100 0.669 0.000 0.776 199 G HN 0.661 nan 8.290 nan 0.000 0.552 200 A N 1.238 124.349 122.820 0.486 0.000 1.873 200 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 200 A C 2.205 179.947 177.584 0.263 0.000 1.193 200 A CA 2.087 54.399 52.037 0.459 0.000 0.629 200 A CB -0.817 18.403 19.000 0.368 0.000 0.826 200 A HN 0.535 nan 8.150 nan 0.000 0.447 201 N N -1.494 117.306 118.700 0.167 0.000 2.039 201 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 201 N C 1.606 177.054 175.510 -0.103 0.000 1.044 201 N CA 1.531 54.634 53.050 0.087 0.000 0.847 201 N CB -0.349 38.209 38.487 0.118 0.000 1.030 201 N HN 0.482 nan 8.380 nan 0.000 0.422 202 F N 0.845 120.571 119.950 -0.374 0.000 2.120 202 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 202 F C 1.596 177.161 175.800 -0.392 0.000 1.095 202 F CA 1.524 59.212 58.000 -0.518 0.000 1.249 202 F CB -0.207 38.405 39.000 -0.646 0.000 0.995 202 F HN -0.023 nan 8.300 nan 0.000 0.480 203 F N -0.892 119.086 119.950 0.047 0.000 2.147 203 F HA -0.137 4.389 4.527 -0.000 0.000 0.291 203 F C 2.313 177.841 175.800 -0.452 0.000 1.093 203 F CA 0.983 58.839 58.000 -0.241 0.000 1.263 203 F CB -0.910 37.704 39.000 -0.644 0.000 1.036 203 F HN -0.108 nan 8.300 nan 0.000 0.481 204 M N 0.533 119.972 119.600 -0.267 0.000 2.065 204 M HA -0.181 4.299 4.480 -0.000 0.000 0.259 204 M C 2.531 178.420 176.300 -0.684 0.000 1.071 204 M CA 1.871 56.833 55.300 -0.564 0.000 1.109 204 M CB -1.829 30.360 32.600 -0.686 0.000 1.313 204 M HN 0.159 nan 8.290 nan 0.000 0.408 205 A N 0.136 122.608 122.820 -0.579 0.000 1.852 205 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 205 A C 2.262 179.683 177.584 -0.273 0.000 1.215 205 A CA 3.649 55.390 52.037 -0.494 0.000 0.641 205 A CB -1.677 17.035 19.000 -0.481 0.000 0.838 205 A HN 0.648 nan 8.150 nan 0.000 0.450 206 T N -2.557 111.818 114.554 -0.298 0.000 2.929 206 T HA 0.072 4.422 4.350 -0.000 0.000 0.271 206 T C 1.798 176.591 174.700 0.155 0.000 1.085 206 T CA 1.539 63.635 62.100 -0.007 0.000 1.125 206 T CB -0.873 67.983 68.868 -0.021 0.000 0.874 206 T HN 0.583 nan 8.240 nan 0.000 0.494 207 G N 0.668 109.455 108.800 -0.022 0.000 2.446 207 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.217 207 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.217 207 G C 1.161 176.025 174.900 -0.059 0.000 1.168 207 G CA 0.525 45.581 45.100 -0.072 0.000 0.771 207 G HN 0.481 nan 8.290 nan 0.000 0.551 208 F N 0.390 120.309 119.950 -0.052 0.000 2.234 208 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 208 F C 2.415 178.573 175.800 0.598 0.000 1.087 208 F CA 1.023 59.098 58.000 0.125 0.000 1.340 208 F CB -0.430 38.346 39.000 -0.373 0.000 1.031 208 F HN 0.289 nan 8.300 nan 0.000 0.500 209 H N -0.336 119.102 119.070 0.613 0.000 2.357 209 H HA -0.063 4.493 4.556 -0.000 0.000 0.301 209 H C 2.344 177.923 175.328 0.418 0.000 1.082 209 H CA 1.565 57.959 56.048 0.577 0.000 1.342 209 H CB -0.504 29.518 29.762 0.434 0.000 1.389 209 H HN 0.300 nan 8.280 nan 0.000 0.511 210 G N 0.460 109.522 108.800 0.436 0.000 2.418 210 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 210 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 210 G C 1.634 176.685 174.900 0.251 0.000 1.158 210 G CA 0.581 45.863 45.100 0.304 0.000 0.771 210 G HN 0.430 nan 8.290 nan 0.000 0.545 211 F N 1.899 121.959 119.950 0.185 0.000 2.045 211 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 211 F C 2.594 178.458 175.800 0.107 0.000 1.114 211 F CA 2.293 60.376 58.000 0.137 0.000 1.207 211 F CB -0.934 38.175 39.000 0.181 0.000 0.964 211 F HN 0.337 nan 8.300 nan 0.000 0.486 212 H N -1.082 118.090 119.070 0.170 0.000 2.290 212 H HA -0.168 4.388 4.556 -0.000 0.000 0.298 212 H C 2.386 177.647 175.328 -0.113 0.000 1.087 212 H CA 2.289 58.349 56.048 0.021 0.000 1.291 212 H CB -0.860 28.956 29.762 0.091 0.000 1.369 212 H HN 0.174 nan 8.280 nan 0.000 0.492 213 V N 0.797 120.603 119.914 -0.181 0.000 2.233 213 V HA -0.341 3.779 4.120 -0.000 0.000 0.252 213 V C 2.377 178.509 176.094 0.064 0.000 1.063 213 V CA 2.278 64.448 62.300 -0.216 0.000 1.032 213 V CB -0.704 30.923 31.823 -0.328 0.000 0.645 213 V HN 0.364 nan 8.190 nan 0.000 0.446 214 I N -0.640 119.944 120.570 0.025 0.000 2.118 214 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 214 I C 2.352 178.487 176.117 0.031 0.000 1.070 214 I CA 1.721 63.042 61.300 0.035 0.000 1.327 214 I CB -0.471 37.525 38.000 -0.007 0.000 1.034 214 I HN 0.152 nan 8.210 nan 0.000 0.405 215 V N 0.901 120.771 119.914 -0.073 0.000 2.231 215 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 215 V C 2.581 178.805 176.094 0.217 0.000 1.054 215 V CA 2.340 64.639 62.300 -0.001 0.000 1.015 215 V CB -1.777 30.011 31.823 -0.060 0.000 0.638 215 V HN 0.624 nan 8.190 nan 0.000 0.444 216 G N -0.053 108.996 108.800 0.415 0.000 2.631 216 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 216 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 216 G C 1.650 176.816 174.900 0.442 0.000 1.214 216 G CA 1.960 47.455 45.100 0.658 0.000 0.785 216 G HN 0.488 nan 8.290 nan 0.000 0.596 217 T N 1.425 116.203 114.554 0.373 0.000 2.803 217 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 217 T C 2.296 177.020 174.700 0.039 0.000 1.052 217 T CA 1.020 63.171 62.100 0.086 0.000 1.136 217 T CB -0.061 68.871 68.868 0.108 0.000 0.864 217 T HN 0.096 nan 8.240 nan 0.000 0.467 218 I N 0.621 121.253 120.570 0.103 0.000 2.133 218 I HA -0.031 4.139 4.170 -0.000 0.000 0.238 218 I C 2.058 178.232 176.117 0.095 0.000 1.074 218 I CA 0.687 62.037 61.300 0.084 0.000 1.342 218 I CB -1.447 36.610 38.000 0.095 0.000 1.053 218 I HN 0.135 nan 8.210 nan 0.000 0.404 219 F N 1.858 121.779 119.950 -0.048 0.000 2.045 219 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 219 F C 2.493 178.216 175.800 -0.128 0.000 1.114 219 F CA 1.742 59.674 58.000 -0.113 0.000 1.207 219 F CB -0.776 38.157 39.000 -0.113 0.000 0.964 219 F HN -0.033 nan 8.300 nan 0.000 0.486 220 L N -0.785 120.396 121.223 -0.070 0.000 1.978 220 L HA -0.290 4.050 4.340 -0.000 0.000 0.218 220 L C 2.522 179.264 176.870 -0.212 0.000 1.075 220 L CA 1.548 56.237 54.840 -0.252 0.000 0.767 220 L CB -1.368 40.486 42.059 -0.342 0.000 0.890 220 L HN 0.258 nan 8.230 nan 0.000 0.434 221 L N 0.056 121.198 121.223 -0.134 0.000 2.054 221 L HA -0.271 4.069 4.340 -0.000 0.000 0.220 221 L C 2.507 179.316 176.870 -0.101 0.000 1.081 221 L CA 1.887 56.671 54.840 -0.093 0.000 0.780 221 L CB -0.597 41.435 42.059 -0.045 0.000 0.893 221 L HN 0.009 nan 8.230 nan 0.000 0.438 222 V N -1.401 118.431 119.914 -0.137 0.000 2.282 222 V HA -0.414 3.706 4.120 -0.000 0.000 0.249 222 V C 2.597 178.587 176.094 -0.173 0.000 1.057 222 V CA 2.043 64.248 62.300 -0.158 0.000 1.032 222 V CB -1.349 30.333 31.823 -0.234 0.000 0.645 222 V HN 0.666 nan 8.190 nan 0.000 0.447 223 C N -0.374 118.799 119.300 -0.212 0.000 2.413 223 C HA -0.151 4.309 4.460 -0.000 0.000 0.276 223 C C 2.664 177.694 174.990 0.066 0.000 1.248 223 C CA 1.016 60.026 59.018 -0.013 0.000 1.742 223 C CB -1.242 26.430 27.740 -0.112 0.000 2.017 223 C HN 0.607 nan 8.230 nan 0.000 0.481 224 L N 1.275 122.492 121.223 -0.011 0.000 1.990 224 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 224 L C 2.280 179.147 176.870 -0.005 0.000 1.072 224 L CA 1.939 56.792 54.840 0.022 0.000 0.755 224 L CB -0.703 41.347 42.059 -0.015 0.000 0.889 224 L HN 0.341 nan 8.230 nan 0.000 0.432 225 I N -0.852 119.685 120.570 -0.055 0.000 2.091 225 I HA -0.364 3.806 4.170 -0.000 0.000 0.239 225 I C 2.666 178.676 176.117 -0.178 0.000 1.061 225 I CA 1.603 62.848 61.300 -0.092 0.000 1.317 225 I CB -0.566 37.382 38.000 -0.085 0.000 1.031 225 I HN 0.243 nan 8.210 nan 0.000 0.401 226 R N 0.477 120.832 120.500 -0.240 0.000 2.115 226 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 226 R C 2.338 178.461 176.300 -0.295 0.000 1.133 226 R CA 1.892 57.715 56.100 -0.461 0.000 0.935 226 R CB -0.990 29.032 30.300 -0.463 0.000 0.853 226 R HN 0.248 nan 8.270 nan 0.000 0.433 227 V N 1.506 121.391 119.914 -0.049 0.000 2.453 227 V HA -0.269 3.851 4.120 -0.000 0.000 0.252 227 V C 2.464 178.574 176.094 0.027 0.000 1.068 227 V CA 1.721 64.078 62.300 0.095 0.000 1.070 227 V CB -0.471 31.503 31.823 0.251 0.000 0.664 227 V HN 0.339 nan 8.190 nan 0.000 0.461 228 Q N 0.035 119.826 119.800 -0.015 0.000 2.119 228 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 228 Q C 2.142 178.120 176.000 -0.036 0.000 0.972 228 Q CA 1.277 57.072 55.803 -0.014 0.000 0.847 228 Q CB -0.304 28.426 28.738 -0.013 0.000 0.903 228 Q HN 0.614 nan 8.270 nan 0.000 0.433 229 R N 0.000 120.441 120.500 -0.100 0.000 2.391 229 R HA 0.248 4.588 4.340 -0.000 0.000 0.249 229 R C 0.372 176.691 176.300 0.031 0.000 0.957 229 R CA 0.407 56.467 56.100 -0.065 0.000 1.093 229 R CB 0.038 30.263 30.300 -0.125 0.000 1.156 229 R HN 0.207 nan 8.270 nan 0.000 0.526 230 G N 1.592 110.405 108.800 0.022 0.000 2.381 230 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.281 230 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.281 230 G C -0.243 174.734 174.900 0.127 0.000 0.984 230 G CA -0.034 45.100 45.100 0.057 0.000 1.339 230 G HN 0.492 nan 8.290 nan 0.000 0.485 231 H N -0.866 118.066 119.070 -0.231 0.000 2.755 231 H HA 0.424 4.980 4.556 -0.000 0.000 0.273 231 H C 0.062 175.117 175.328 -0.455 0.000 1.055 231 H CA -0.494 55.322 56.048 -0.387 0.000 1.191 231 H CB 0.360 29.769 29.762 -0.589 0.000 1.536 231 H HN 0.413 nan 8.280 nan 0.000 0.529 232 F N 0.467 120.454 119.950 0.061 0.000 2.547 232 F HA 0.418 4.945 4.527 -0.000 0.000 0.316 232 F C 0.460 176.208 175.800 -0.086 0.000 1.121 232 F CA -1.251 56.744 58.000 -0.008 0.000 0.911 232 F CB 1.615 40.590 39.000 -0.041 0.000 1.179 232 F HN -0.167 nan 8.300 nan 0.000 0.443 233 T N -0.345 114.296 114.554 0.144 0.000 2.940 233 T HA 0.493 4.843 4.350 -0.000 0.000 0.288 233 T C -2.432 172.153 174.700 -0.192 0.000 1.045 233 T CA -2.363 59.719 62.100 -0.031 0.000 1.018 233 T CB 2.313 71.172 68.868 -0.015 0.000 1.151 233 T HN 0.174 nan 8.240 nan 0.000 0.529 234 P HA 0.025 nan 4.420 nan 0.000 0.220 234 P C 0.812 177.934 177.300 -0.297 0.000 1.148 234 P CA 0.940 63.790 63.100 -0.416 0.000 0.803 234 P CB 0.160 31.686 31.700 -0.290 0.000 0.782 235 E N -0.458 119.682 120.200 -0.100 0.000 2.057 235 E HA 0.030 4.379 4.350 -0.000 0.000 0.190 235 E C 0.461 177.156 176.600 0.157 0.000 0.969 235 E CA 0.926 57.340 56.400 0.024 0.000 0.812 235 E CB -0.242 29.462 29.700 0.006 0.000 0.777 235 E HN 0.205 nan 8.360 nan 0.000 0.455 236 K N 2.110 122.599 120.400 0.149 0.000 2.281 236 K HA 0.229 4.549 4.320 -0.000 0.000 0.272 236 K C -0.605 176.209 176.600 0.357 0.000 1.048 236 K CA -0.335 56.084 56.287 0.220 0.000 0.898 236 K CB 0.856 33.448 32.500 0.153 0.000 1.128 236 K HN 0.322 nan 8.250 nan 0.000 0.460 237 H N 0.812 119.937 119.070 0.092 0.000 2.980 237 H HA 0.075 4.631 4.556 -0.000 0.000 0.254 237 H C -0.567 174.739 175.328 -0.036 0.000 1.406 237 H CA -0.455 55.604 56.048 0.018 0.000 1.479 237 H CB -1.057 28.515 29.762 -0.317 0.000 2.097 237 H HN 0.173 nan 8.280 nan 0.000 0.658 238 V N 1.798 121.736 119.914 0.039 0.000 2.446 238 V HA -0.006 4.114 4.120 -0.000 0.000 0.244 238 V C 2.654 178.689 176.094 -0.098 0.000 1.039 238 V CA 2.060 64.319 62.300 -0.069 0.000 1.045 238 V CB -0.388 31.483 31.823 0.080 0.000 0.681 238 V HN 0.718 nan 8.190 nan 0.000 0.459 239 G N -0.676 108.182 108.800 0.097 0.000 2.446 239 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 239 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 239 G C 1.589 176.390 174.900 -0.164 0.000 1.168 239 G CA 1.073 46.173 45.100 0.001 0.000 0.771 239 G HN 0.417 nan 8.290 nan 0.000 0.551 240 F N 1.414 121.120 119.950 -0.408 0.000 2.091 240 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 240 F C 2.839 178.294 175.800 -0.576 0.000 1.103 240 F CA 2.222 59.876 58.000 -0.577 0.000 1.228 240 F CB -0.115 38.340 39.000 -0.908 0.000 0.984 240 F HN 0.241 nan 8.300 nan 0.000 0.477 241 E N -0.383 119.520 120.200 -0.494 0.000 2.110 241 E HA -0.225 4.124 4.350 -0.000 0.000 0.193 241 E C 2.290 178.332 176.600 -0.931 0.000 0.988 241 E CA 1.022 56.884 56.400 -0.897 0.000 0.804 241 E CB -0.361 28.709 29.700 -1.049 0.000 0.745 241 E HN 0.488 nan 8.360 nan 0.000 0.458 242 A N 1.425 123.923 122.820 -0.537 0.000 1.873 242 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 242 A C 2.387 179.978 177.584 0.011 0.000 1.186 242 A CA 1.490 53.315 52.037 -0.354 0.000 0.616 242 A CB -0.827 17.630 19.000 -0.904 0.000 0.823 242 A HN 0.294 nan 8.150 nan 0.000 0.442 243 A N 0.355 123.247 122.820 0.119 0.000 1.863 243 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 243 A C 2.080 179.798 177.584 0.224 0.000 1.233 243 A CA 2.128 54.335 52.037 0.284 0.000 0.655 243 A CB -1.003 17.882 19.000 -0.192 0.000 0.839 243 A HN 0.520 nan 8.150 nan 0.000 0.454 244 I N -2.261 118.266 120.570 -0.071 0.000 2.264 244 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 244 I C 2.459 178.790 176.117 0.356 0.000 1.111 244 I CA 1.206 62.542 61.300 0.059 0.000 1.382 244 I CB -0.336 37.511 38.000 -0.255 0.000 1.060 244 I HN 0.524 nan 8.210 nan 0.000 0.418 245 W N 0.026 121.418 121.300 0.153 0.000 2.355 245 W HA -0.216 4.444 4.660 -0.000 0.000 0.309 245 W C 2.693 179.450 176.519 0.398 0.000 1.206 245 W CA 0.932 58.408 57.345 0.218 0.000 1.284 245 W CB -1.422 28.164 29.460 0.211 0.000 1.145 245 W HN 0.165 nan 8.180 nan 0.000 0.502 246 Y N -0.896 119.746 120.300 0.569 0.000 2.145 246 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 246 Y C 2.633 178.821 175.900 0.480 0.000 1.145 246 Y CA 2.004 60.413 58.100 0.515 0.000 1.148 246 Y CB -1.121 37.597 38.460 0.430 0.000 0.981 246 Y HN -0.030 nan 8.280 nan 0.000 0.507 247 W N 0.536 122.028 121.300 0.320 0.000 2.318 247 W HA -0.328 4.332 4.660 -0.000 0.000 0.313 247 W C 2.237 178.774 176.519 0.031 0.000 1.221 247 W CA 2.346 59.757 57.345 0.110 0.000 1.266 247 W CB -0.613 28.903 29.460 0.094 0.000 1.150 247 W HN 0.281 nan 8.180 nan 0.000 0.496 248 H N -1.085 118.110 119.070 0.208 0.000 2.387 248 H HA -0.220 4.336 4.556 -0.000 0.000 0.299 248 H C 2.084 177.409 175.328 -0.004 0.000 1.099 248 H CA 2.132 58.239 56.048 0.098 0.000 1.315 248 H CB -0.830 29.057 29.762 0.208 0.000 1.380 248 H HN 0.219 nan 8.280 nan 0.000 0.513 249 F N 1.578 121.524 119.950 -0.007 0.000 2.113 249 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 249 F C 2.268 177.883 175.800 -0.307 0.000 1.103 249 F CA 0.828 58.731 58.000 -0.161 0.000 1.248 249 F CB -0.786 38.107 39.000 -0.179 0.000 0.999 249 F HN -0.185 nan 8.300 nan 0.000 0.475 250 V N 1.546 121.047 119.914 -0.688 0.000 2.220 250 V HA -0.408 3.712 4.120 -0.000 0.000 0.250 250 V C 2.269 178.041 176.094 -0.538 0.000 1.056 250 V CA 2.416 64.221 62.300 -0.826 0.000 1.016 250 V CB -1.002 30.293 31.823 -0.879 0.000 0.639 250 V HN 0.341 nan 8.190 nan 0.000 0.446 251 D N -0.036 120.046 120.400 -0.530 0.000 2.149 251 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 251 D C 2.147 178.351 176.300 -0.160 0.000 1.001 251 D CA 1.610 55.407 54.000 -0.338 0.000 0.849 251 D CB -0.625 39.927 40.800 -0.414 0.000 0.939 251 D HN 0.367 nan 8.370 nan 0.000 0.449 252 V N 1.025 120.816 119.914 -0.204 0.000 2.287 252 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 252 V C 2.751 178.760 176.094 -0.141 0.000 1.053 252 V CA 1.316 63.529 62.300 -0.146 0.000 1.027 252 V CB -0.506 31.231 31.823 -0.143 0.000 0.646 252 V HN 0.071 nan 8.190 nan 0.000 0.447 253 V N -0.582 119.141 119.914 -0.318 0.000 2.287 253 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 253 V C 2.118 178.234 176.094 0.036 0.000 1.053 253 V CA 2.465 64.641 62.300 -0.205 0.000 1.027 253 V CB -0.978 30.486 31.823 -0.598 0.000 0.646 253 V HN 0.796 nan 8.190 nan 0.000 0.447 254 W N 0.525 121.679 121.300 -0.243 0.000 2.335 254 W HA -0.173 4.486 4.660 -0.000 0.000 0.311 254 W C 2.203 178.674 176.519 -0.081 0.000 1.213 254 W CA 1.583 58.695 57.345 -0.388 0.000 1.274 254 W CB -0.227 28.970 29.460 -0.439 0.000 1.148 254 W HN 0.222 nan 8.180 nan 0.000 0.498 255 L N -0.084 121.071 121.223 -0.113 0.000 2.042 255 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 255 L C 2.612 179.520 176.870 0.062 0.000 1.076 255 L CA 1.692 56.474 54.840 -0.097 0.000 0.749 255 L CB -1.087 40.969 42.059 -0.005 0.000 0.893 255 L HN -0.028 nan 8.230 nan 0.000 0.432 256 F N 0.477 120.380 119.950 -0.078 0.000 2.163 256 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 256 F C 2.169 178.038 175.800 0.114 0.000 1.094 256 F CA 1.090 59.089 58.000 -0.003 0.000 1.290 256 F CB -0.381 38.545 39.000 -0.124 0.000 1.017 256 F HN -0.129 nan 8.300 nan 0.000 0.483 257 L N -0.921 120.328 121.223 0.044 0.000 1.978 257 L HA -0.296 4.044 4.340 -0.000 0.000 0.218 257 L C 2.474 179.135 176.870 -0.349 0.000 1.075 257 L CA 2.072 56.769 54.840 -0.239 0.000 0.767 257 L CB -1.259 40.585 42.059 -0.358 0.000 0.890 257 L HN 0.161 nan 8.230 nan 0.000 0.434 258 F N 0.573 120.155 119.950 -0.614 0.000 2.111 258 F HA -0.368 4.159 4.527 -0.000 0.000 0.300 258 F C 2.323 177.995 175.800 -0.213 0.000 1.088 258 F CA 1.731 59.420 58.000 -0.518 0.000 1.243 258 F CB -0.258 38.281 39.000 -0.768 0.000 0.996 258 F HN 0.048 nan 8.300 nan 0.000 0.483 259 A N -1.307 121.486 122.820 -0.044 0.000 1.930 259 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 259 A C 2.285 179.872 177.584 0.005 0.000 1.176 259 A CA 1.549 53.593 52.037 0.012 0.000 0.632 259 A CB -0.922 18.194 19.000 0.193 0.000 0.819 259 A HN 0.412 nan 8.150 nan 0.000 0.445 260 S N -0.547 115.059 115.700 -0.157 0.000 2.388 260 S HA 0.118 4.588 4.470 -0.000 0.000 0.223 260 S C 1.701 176.181 174.600 -0.200 0.000 1.034 260 S CA 1.166 59.281 58.200 -0.142 0.000 0.963 260 S CB -0.205 62.767 63.200 -0.379 0.000 0.827 260 S HN 0.515 nan 8.310 nan 0.000 0.481 261 I N -0.809 119.429 120.570 -0.553 0.000 3.339 261 I HA 0.061 4.231 4.170 -0.000 0.000 0.285 261 I C 1.567 177.506 176.117 -0.297 0.000 1.201 261 I CA 0.619 61.562 61.300 -0.596 0.000 1.434 261 I CB -0.015 37.316 38.000 -1.115 0.000 1.152 261 I HN 0.233 nan 8.210 nan 0.000 0.443 262 Y N 0.710 120.832 120.300 -0.297 0.000 2.186 262 Y HA -0.013 4.536 4.550 -0.000 0.000 0.286 262 Y C 2.471 178.161 175.900 -0.350 0.000 1.109 262 Y CA 0.870 58.779 58.100 -0.319 0.000 1.099 262 Y CB -0.249 37.870 38.460 -0.569 0.000 1.030 262 Y HN -0.133 nan 8.280 nan 0.000 0.495 263 I N -1.087 119.260 120.570 -0.371 0.000 2.113 263 I HA -0.315 3.855 4.170 -0.000 0.000 0.238 263 I C 2.143 178.279 176.117 0.032 0.000 1.070 263 I CA 1.542 62.682 61.300 -0.266 0.000 1.332 263 I CB -1.555 36.271 38.000 -0.289 0.000 1.044 263 I HN 0.475 nan 8.210 nan 0.000 0.402 264 W N 1.948 123.224 121.300 -0.041 0.000 2.584 264 W HA 0.146 4.806 4.660 -0.000 0.000 0.264 264 W C 1.507 178.102 176.519 0.127 0.000 1.264 264 W CA 0.710 58.094 57.345 0.066 0.000 1.306 264 W CB -0.049 29.477 29.460 0.110 0.000 1.110 264 W HN 0.064 nan 8.180 nan 0.000 0.606 265 G N 1.956 110.816 108.800 0.100 0.000 3.963 265 G HA2 0.333 4.293 3.960 -0.000 0.000 0.315 265 G HA3 0.333 4.293 3.960 -0.000 0.000 0.315 265 G C -0.779 174.180 174.900 0.098 0.000 1.254 265 G CA -0.358 44.809 45.100 0.113 0.000 1.395 265 G HN 0.191 nan 8.290 nan 0.000 0.538 266 Q N 0.000 119.765 119.800 -0.058 0.000 2.315 266 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 266 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 266 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 266 Q HN 0.000 nan 8.270 nan 0.000 0.481