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 3ag2_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML 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 0.000 177.506 177.584 -0.130 0.000 1.274 2 A CA 0.000 51.917 52.037 -0.199 0.000 0.836 2 A CB 0.000 18.871 19.000 -0.216 0.000 0.831 3 Y N -0.299 119.985 120.300 -0.027 0.000 2.549 3 Y HA 0.860 5.410 4.550 0.000 0.000 0.339 3 Y C -2.745 173.140 175.900 -0.025 0.000 1.053 3 Y CA -3.436 54.646 58.100 -0.029 0.000 1.105 3 Y CB -0.008 38.441 38.460 -0.019 0.000 1.258 3 Y HN 0.423 nan 8.280 nan 0.000 0.478 4 P HA 0.081 nan 4.420 nan 0.000 0.265 4 P C -0.320 177.048 177.300 0.114 0.000 1.187 4 P CA 0.537 63.689 63.100 0.086 0.000 0.766 4 P CB 0.250 31.992 31.700 0.070 0.000 0.820 5 M N -1.816 117.804 119.600 0.033 0.000 2.818 5 M HA -0.274 4.206 4.480 0.000 0.000 0.194 5 M C 0.306 176.621 176.300 0.024 0.000 0.586 5 M CA 0.837 56.155 55.300 0.030 0.000 0.664 5 M CB -1.665 30.969 32.600 0.056 0.000 2.418 5 M HN 0.505 nan 8.290 nan 0.000 0.517 6 Q N 1.071 120.820 119.800 -0.085 0.000 2.364 6 Q HA 0.232 4.572 4.340 0.000 0.000 0.267 6 Q C 0.746 176.674 176.000 -0.120 0.000 0.999 6 Q CA 0.059 55.744 55.803 -0.198 0.000 0.886 6 Q CB 0.748 29.069 28.738 -0.696 0.000 1.243 6 Q HN 0.604 nan 8.270 nan 0.000 0.415 7 L N 2.474 123.665 121.223 -0.054 0.000 2.362 7 L HA 0.334 4.674 4.340 0.000 0.000 0.204 7 L C 1.112 177.922 176.870 -0.100 0.000 1.060 7 L CA 0.523 55.336 54.840 -0.046 0.000 0.827 7 L CB 0.004 42.075 42.059 0.019 0.000 1.027 7 L HN 0.759 nan 8.230 nan 0.000 0.474 8 G N -1.072 107.674 108.800 -0.090 0.000 3.119 8 G HA2 0.409 4.369 3.960 0.000 0.000 0.206 8 G HA3 0.409 4.369 3.960 0.000 0.000 0.206 8 G C -0.875 173.894 174.900 -0.219 0.000 1.313 8 G CA -0.643 44.352 45.100 -0.174 0.000 1.010 8 G HN -0.167 nan 8.290 nan 0.000 0.578 9 F N 0.892 120.781 119.950 -0.103 0.000 2.496 9 F HA 0.177 4.704 4.527 0.000 0.000 0.344 9 F C 1.486 177.254 175.800 -0.053 0.000 1.155 9 F CA 0.011 57.947 58.000 -0.106 0.000 1.302 9 F CB 0.589 39.520 39.000 -0.115 0.000 1.159 9 F HN 0.242 nan 8.300 nan 0.000 0.595 10 Q N 1.430 121.330 119.800 0.167 0.000 2.369 10 Q HA -0.062 4.278 4.340 0.000 0.000 0.295 10 Q C -0.718 175.374 176.000 0.153 0.000 1.075 10 Q CA -0.159 55.725 55.803 0.134 0.000 0.941 10 Q CB 0.232 29.032 28.738 0.104 0.000 1.260 10 Q HN 0.441 nan 8.270 nan 0.000 0.417 11 D N 0.693 121.196 120.400 0.171 0.000 2.443 11 D HA 0.147 4.787 4.640 0.000 0.000 0.239 11 D C -0.520 175.818 176.300 0.062 0.000 1.136 11 D CA 0.236 54.307 54.000 0.119 0.000 0.879 11 D CB 0.590 41.466 40.800 0.127 0.000 1.195 11 D HN 0.560 nan 8.370 nan 0.000 0.443 12 A N 1.972 124.798 122.820 0.008 0.000 2.450 12 A HA 0.288 4.608 4.320 0.000 0.000 0.255 12 A C 1.106 178.658 177.584 -0.053 0.000 1.096 12 A CA -0.137 51.873 52.037 -0.045 0.000 0.778 12 A CB 0.347 19.300 19.000 -0.079 0.000 1.031 12 A HN 0.568 nan 8.150 nan 0.000 0.494 13 T N 1.047 115.528 114.554 -0.121 0.000 3.037 13 T HA 0.123 4.473 4.350 0.000 0.000 0.252 13 T C 0.880 175.462 174.700 -0.197 0.000 1.073 13 T CA 0.971 62.939 62.100 -0.221 0.000 1.091 13 T CB -0.125 68.433 68.868 -0.517 0.000 0.935 13 T HN 0.911 nan 8.240 nan 0.000 0.488 14 S N 0.657 116.265 115.700 -0.152 0.000 2.600 14 S HA 0.497 4.967 4.470 0.000 0.000 0.300 14 S C -2.539 172.013 174.600 -0.079 0.000 1.087 14 S CA -1.563 56.566 58.200 -0.117 0.000 0.965 14 S CB 2.258 65.387 63.200 -0.118 0.000 1.089 14 S HN -0.227 nan 8.310 nan 0.000 0.496 15 P HA -0.093 nan 4.420 nan 0.000 0.216 15 P C 1.369 178.650 177.300 -0.031 0.000 1.150 15 P CA 0.797 63.880 63.100 -0.029 0.000 0.843 15 P CB 0.021 31.709 31.700 -0.020 0.000 0.787 16 I N -1.461 119.080 120.570 -0.048 0.000 2.142 16 I HA -0.219 3.951 4.170 0.000 0.000 0.240 16 I C 2.202 178.272 176.117 -0.080 0.000 1.078 16 I CA 1.754 63.021 61.300 -0.056 0.000 1.343 16 I CB -1.329 36.634 38.000 -0.062 0.000 1.046 16 I HN 0.041 nan 8.210 nan 0.000 0.405 17 M N 1.096 120.634 119.600 -0.104 0.000 2.144 17 M HA -0.244 4.236 4.480 0.000 0.000 0.260 17 M C 2.011 178.221 176.300 -0.149 0.000 1.067 17 M CA 1.815 57.028 55.300 -0.146 0.000 1.095 17 M CB -0.463 32.047 32.600 -0.150 0.000 1.365 17 M HN 0.220 nan 8.290 nan 0.000 0.406 18 E N -0.829 119.311 120.200 -0.099 0.000 2.106 18 E HA -0.182 4.168 4.350 0.000 0.000 0.192 18 E C 1.985 178.524 176.600 -0.101 0.000 0.984 18 E CA 1.089 57.422 56.400 -0.112 0.000 0.806 18 E CB -0.223 29.475 29.700 -0.003 0.000 0.750 18 E HN 0.503 nan 8.360 nan 0.000 0.458 19 E N 0.967 121.175 120.200 0.012 0.000 2.058 19 E HA -0.184 4.166 4.350 0.000 0.000 0.194 19 E C 2.267 178.906 176.600 0.064 0.000 0.997 19 E CA 0.891 57.340 56.400 0.082 0.000 0.801 19 E CB -0.263 29.455 29.700 0.030 0.000 0.746 19 E HN 0.318 nan 8.360 nan 0.000 0.450 20 L N 0.496 121.705 121.223 -0.024 0.000 2.083 20 L HA -0.183 4.157 4.340 0.000 0.000 0.209 20 L C 2.627 179.475 176.870 -0.037 0.000 1.083 20 L CA 0.745 55.581 54.840 -0.007 0.000 0.752 20 L CB -0.506 41.442 42.059 -0.185 0.000 0.899 20 L HN 0.124 nan 8.230 nan 0.000 0.433 21 L N -1.096 120.017 121.223 -0.184 0.000 2.042 21 L HA -0.253 4.087 4.340 0.000 0.000 0.210 21 L C 2.790 179.634 176.870 -0.043 0.000 1.076 21 L CA 1.183 55.937 54.840 -0.143 0.000 0.749 21 L CB -0.939 40.961 42.059 -0.267 0.000 0.893 21 L HN 0.384 nan 8.230 nan 0.000 0.432 22 H N -1.161 117.984 119.070 0.125 0.000 2.389 22 H HA -0.157 4.399 4.556 0.000 0.000 0.299 22 H C 2.072 177.509 175.328 0.182 0.000 1.081 22 H CA 1.474 57.601 56.048 0.131 0.000 1.345 22 H CB -0.461 29.358 29.762 0.094 0.000 1.393 22 H HN 0.323 nan 8.280 nan 0.000 0.520 23 F N 1.285 121.329 119.950 0.155 0.000 2.134 23 F HA -0.235 4.292 4.527 0.000 0.000 0.299 23 F C 2.927 178.846 175.800 0.198 0.000 1.097 23 F CA 1.519 59.605 58.000 0.143 0.000 1.264 23 F CB -0.181 38.870 39.000 0.086 0.000 1.001 23 F HN 0.202 nan 8.300 nan 0.000 0.479 24 H N 0.108 119.122 119.070 -0.094 0.000 2.387 24 H HA -0.174 4.382 4.556 0.000 0.000 0.299 24 H C 1.566 176.857 175.328 -0.062 0.000 1.099 24 H CA 2.028 58.013 56.048 -0.106 0.000 1.315 24 H CB -0.295 29.606 29.762 0.232 0.000 1.380 24 H HN 0.294 nan 8.280 nan 0.000 0.513 25 D N -0.378 120.016 120.400 -0.010 0.000 2.092 25 D HA -0.171 4.469 4.640 0.000 0.000 0.193 25 D C 2.182 178.450 176.300 -0.052 0.000 0.994 25 D CA 1.595 55.588 54.000 -0.011 0.000 0.828 25 D CB -0.715 40.168 40.800 0.138 0.000 0.963 25 D HN 0.583 nan 8.370 nan 0.000 0.450 26 H N 0.231 119.243 119.070 -0.096 0.000 2.290 26 H HA -0.103 4.453 4.556 0.000 0.000 0.298 26 H C 1.790 177.001 175.328 -0.195 0.000 1.087 26 H CA 2.733 58.726 56.048 -0.090 0.000 1.291 26 H CB -0.290 29.470 29.762 -0.005 0.000 1.369 26 H HN -0.011 nan 8.280 nan 0.000 0.492 27 T N 0.904 115.214 114.554 -0.408 0.000 2.777 27 T HA -0.124 4.226 4.350 0.000 0.000 0.266 27 T C 1.999 176.431 174.700 -0.447 0.000 1.040 27 T CA 1.190 62.995 62.100 -0.491 0.000 1.141 27 T CB -0.426 68.095 68.868 -0.579 0.000 0.868 27 T HN 0.227 nan 8.240 nan 0.000 0.444 28 L N 0.791 121.690 121.223 -0.540 0.000 2.141 28 L HA 0.152 4.492 4.340 0.000 0.000 0.209 28 L C 2.274 178.900 176.870 -0.407 0.000 1.094 28 L CA 1.483 55.960 54.840 -0.606 0.000 0.763 28 L CB -0.630 40.970 42.059 -0.766 0.000 0.908 28 L HN 0.243 nan 8.230 nan 0.000 0.437 29 M N -1.184 118.292 119.600 -0.207 0.000 2.117 29 M HA -0.226 4.254 4.480 0.000 0.000 0.262 29 M C 2.183 178.456 176.300 -0.045 0.000 1.065 29 M CA 1.927 57.221 55.300 -0.009 0.000 1.114 29 M CB -0.142 32.443 32.600 -0.025 0.000 1.361 29 M HN 0.316 nan 8.290 nan 0.000 0.408 30 I N -0.553 119.913 120.570 -0.173 0.000 2.127 30 I HA -0.318 3.852 4.170 0.000 0.000 0.241 30 I C 2.256 178.301 176.117 -0.119 0.000 1.075 30 I CA 1.273 62.480 61.300 -0.156 0.000 1.334 30 I CB -0.589 37.274 38.000 -0.229 0.000 1.040 30 I HN 0.119 nan 8.210 nan 0.000 0.405 31 V N 0.518 120.313 119.914 -0.199 0.000 2.282 31 V HA -0.332 3.788 4.120 0.000 0.000 0.249 31 V C 2.248 178.270 176.094 -0.120 0.000 1.057 31 V CA 2.171 64.344 62.300 -0.211 0.000 1.032 31 V CB -0.683 30.932 31.823 -0.347 0.000 0.645 31 V HN 0.311 nan 8.190 nan 0.000 0.447 32 F N -1.443 118.459 119.950 -0.079 0.000 2.113 32 F HA -0.157 4.370 4.527 0.000 0.000 0.297 32 F C 2.240 178.013 175.800 -0.046 0.000 1.103 32 F CA 0.799 58.765 58.000 -0.057 0.000 1.248 32 F CB -0.191 38.773 39.000 -0.059 0.000 0.999 32 F HN 0.125 nan 8.300 nan 0.000 0.475 33 L N 0.382 121.710 121.223 0.176 0.000 2.017 33 L HA -0.216 4.124 4.340 0.000 0.000 0.208 33 L C 2.148 179.052 176.870 0.056 0.000 1.073 33 L CA 1.737 56.625 54.840 0.081 0.000 0.745 33 L CB -0.983 41.099 42.059 0.038 0.000 0.894 33 L HN 0.111 nan 8.230 nan 0.000 0.432 34 I N -1.045 119.544 120.570 0.032 0.000 2.202 34 I HA -0.285 3.885 4.170 0.000 0.000 0.242 34 I C 2.546 178.680 176.117 0.029 0.000 1.091 34 I CA 1.387 62.697 61.300 0.017 0.000 1.368 34 I CB -0.388 37.606 38.000 -0.010 0.000 1.058 34 I HN 0.333 nan 8.210 nan 0.000 0.410 35 S N 0.217 115.941 115.700 0.041 0.000 2.402 35 S HA -0.168 4.302 4.470 0.000 0.000 0.229 35 S C 2.120 176.762 174.600 0.071 0.000 1.021 35 S CA 1.226 59.456 58.200 0.048 0.000 0.974 35 S CB -0.686 62.546 63.200 0.054 0.000 0.800 35 S HN 0.547 nan 8.310 nan 0.000 0.484 36 S N 1.720 117.475 115.700 0.091 0.000 2.414 36 S HA 0.092 4.562 4.470 0.000 0.000 0.227 36 S C 1.826 176.487 174.600 0.102 0.000 1.022 36 S CA 0.637 58.887 58.200 0.083 0.000 0.958 36 S CB -0.793 62.442 63.200 0.059 0.000 0.797 36 S HN 0.401 nan 8.310 nan 0.000 0.493 37 L N 1.910 123.186 121.223 0.088 0.000 2.012 37 L HA -0.021 4.319 4.340 0.000 0.000 0.210 37 L C 2.502 179.443 176.870 0.118 0.000 1.073 37 L CA 1.517 56.429 54.840 0.120 0.000 0.748 37 L CB -0.616 41.490 42.059 0.079 0.000 0.891 37 L HN 0.226 nan 8.230 nan 0.000 0.431 38 V N -0.530 119.419 119.914 0.058 0.000 2.287 38 V HA -0.301 3.819 4.120 0.000 0.000 0.248 38 V C 2.448 178.556 176.094 0.024 0.000 1.053 38 V CA 1.872 64.184 62.300 0.020 0.000 1.027 38 V CB -0.714 31.104 31.823 -0.008 0.000 0.646 38 V HN 0.501 nan 8.190 nan 0.000 0.447 39 L N -0.692 120.560 121.223 0.048 0.000 2.046 39 L HA -0.187 4.153 4.340 0.000 0.000 0.208 39 L C 2.261 179.159 176.870 0.047 0.000 1.077 39 L CA 2.140 57.004 54.840 0.040 0.000 0.747 39 L CB -0.987 41.107 42.059 0.059 0.000 0.896 39 L HN 0.495 nan 8.230 nan 0.000 0.432 40 Y N 0.066 120.364 120.300 -0.004 0.000 2.109 40 Y HA -0.222 4.328 4.550 0.000 0.000 0.285 40 Y C 2.388 178.287 175.900 -0.000 0.000 1.131 40 Y CA 2.014 60.113 58.100 -0.002 0.000 1.121 40 Y CB -0.530 37.930 38.460 0.001 0.000 0.987 40 Y HN 0.203 nan 8.280 nan 0.000 0.495 41 I N 0.166 120.648 120.570 -0.146 0.000 2.145 41 I HA -0.407 3.763 4.170 0.000 0.000 0.244 41 I C 2.494 178.498 176.117 -0.188 0.000 1.075 41 I CA 1.990 63.180 61.300 -0.183 0.000 1.332 41 I CB -0.595 37.392 38.000 -0.022 0.000 1.033 41 I HN 0.288 nan 8.210 nan 0.000 0.410 42 I N 0.588 121.084 120.570 -0.124 0.000 2.151 42 I HA -0.353 3.817 4.170 0.000 0.000 0.243 42 I C 2.770 178.804 176.117 -0.138 0.000 1.080 42 I CA 2.082 63.320 61.300 -0.103 0.000 1.339 42 I CB -0.391 37.571 38.000 -0.065 0.000 1.039 42 I HN 0.394 nan 8.210 nan 0.000 0.409 43 S N 0.725 116.312 115.700 -0.189 0.000 2.406 43 S HA -0.151 4.319 4.470 0.000 0.000 0.228 43 S C 1.950 176.414 174.600 -0.226 0.000 1.020 43 S CA 0.679 58.774 58.200 -0.175 0.000 0.965 43 S CB -0.620 62.495 63.200 -0.142 0.000 0.798 43 S HN 0.369 nan 8.310 nan 0.000 0.488 44 L N 1.093 122.089 121.223 -0.377 0.000 2.056 44 L HA 0.142 4.482 4.340 0.000 0.000 0.207 44 L C 2.357 179.134 176.870 -0.155 0.000 1.078 44 L CA 1.718 56.369 54.840 -0.315 0.000 0.749 44 L CB -0.703 41.089 42.059 -0.446 0.000 0.901 44 L HN 0.210 nan 8.230 nan 0.000 0.433 45 M N -1.017 118.504 119.600 -0.132 0.000 2.374 45 M HA -0.086 4.394 4.480 0.000 0.000 0.264 45 M C 1.919 178.186 176.300 -0.055 0.000 1.067 45 M CA 1.341 56.599 55.300 -0.070 0.000 1.103 45 M CB -0.888 31.677 32.600 -0.059 0.000 1.402 45 M HN 0.286 nan 8.290 nan 0.000 0.444 46 L N -0.410 120.773 121.223 -0.067 0.000 2.607 46 L HA 0.062 4.402 4.340 0.000 0.000 0.228 46 L C 0.925 177.772 176.870 -0.039 0.000 1.123 46 L CA 0.339 55.151 54.840 -0.047 0.000 0.890 46 L CB -0.314 41.717 42.059 -0.048 0.000 1.103 46 L HN 0.292 nan 8.230 nan 0.000 0.468 47 T N -4.649 109.879 114.554 -0.043 0.000 3.331 47 T HA 0.158 4.508 4.350 0.000 0.000 0.282 47 T C 0.252 174.941 174.700 -0.018 0.000 1.010 47 T CA -0.275 61.807 62.100 -0.031 0.000 0.928 47 T CB 0.325 69.170 68.868 -0.038 0.000 1.154 47 T HN -0.023 nan 8.240 nan 0.000 0.516 48 T N 0.627 115.173 114.554 -0.014 0.000 2.893 48 T HA 0.423 4.773 4.350 0.000 0.000 0.293 48 T C 0.399 175.099 174.700 0.001 0.000 1.027 48 T CA -0.748 61.350 62.100 -0.003 0.000 0.988 48 T CB 1.296 70.165 68.868 0.001 0.000 1.043 48 T HN -0.141 nan 8.240 nan 0.000 0.461 49 K N 2.998 123.400 120.400 0.003 0.000 2.432 49 K HA 0.230 4.550 4.320 0.000 0.000 0.196 49 K C 0.752 177.358 176.600 0.010 0.000 1.038 49 K CA 0.185 56.475 56.287 0.005 0.000 0.986 49 K CB -0.333 32.169 32.500 0.004 0.000 0.782 49 K HN 0.587 nan 8.250 nan 0.000 0.485 50 L N 2.083 123.313 121.223 0.012 0.000 2.456 50 L HA 0.037 4.377 4.340 0.000 0.000 0.272 50 L C 0.771 177.660 176.870 0.031 0.000 1.189 50 L CA 0.129 54.980 54.840 0.018 0.000 0.846 50 L CB 0.201 42.271 42.059 0.018 0.000 1.111 50 L HN 0.083 nan 8.230 nan 0.000 0.475 51 T N -1.213 113.364 114.554 0.039 0.000 2.907 51 T HA 0.452 4.802 4.350 0.000 0.000 0.292 51 T C -0.854 173.918 174.700 0.120 0.000 1.043 51 T CA -0.757 61.382 62.100 0.064 0.000 1.003 51 T CB 1.801 70.697 68.868 0.046 0.000 1.084 51 T HN 0.769 nan 8.240 nan 0.000 0.483 52 H N 1.023 120.096 119.070 0.005 0.000 3.198 52 H HA 0.369 4.925 4.556 0.000 0.000 0.317 52 H C 0.150 175.483 175.328 0.008 0.000 1.178 52 H CA -0.635 55.417 56.048 0.007 0.000 1.609 52 H CB 1.089 30.856 29.762 0.009 0.000 1.819 52 H HN 0.883 nan 8.280 nan 0.000 0.533 53 T N 0.747 115.425 114.554 0.206 0.000 3.054 53 T HA 0.146 4.496 4.350 0.000 0.000 0.255 53 T C 0.753 175.491 174.700 0.063 0.000 1.035 53 T CA 0.060 62.203 62.100 0.072 0.000 0.941 53 T CB 0.124 69.022 68.868 0.051 0.000 1.026 53 T HN 0.396 nan 8.240 nan 0.000 0.533 54 S N 1.408 117.201 115.700 0.156 0.000 2.655 54 S HA 0.386 4.856 4.470 0.000 0.000 0.265 54 S C 0.199 174.808 174.600 0.015 0.000 1.240 54 S CA -0.651 57.610 58.200 0.102 0.000 0.986 54 S CB 0.097 63.389 63.200 0.154 0.000 0.985 54 S HN 0.255 nan 8.310 nan 0.000 0.562 55 T N 2.359 116.924 114.554 0.019 0.000 2.871 55 T HA 0.132 4.482 4.350 0.000 0.000 0.296 55 T C 0.002 174.686 174.700 -0.026 0.000 0.998 55 T CA 0.618 62.713 62.100 -0.008 0.000 1.162 55 T CB -0.498 68.374 68.868 0.006 0.000 0.947 55 T HN 0.453 nan 8.240 nan 0.000 0.536 56 M N 3.294 122.854 119.600 -0.067 0.000 2.180 56 M HA 0.230 4.710 4.480 0.000 0.000 0.350 56 M C 0.465 176.745 176.300 -0.034 0.000 1.125 56 M CA -0.709 54.545 55.300 -0.075 0.000 1.031 56 M CB 1.087 33.608 32.600 -0.132 0.000 1.623 56 M HN 0.530 nan 8.290 nan 0.000 0.451 57 D N 2.129 122.515 120.400 -0.024 0.000 2.417 57 D HA 0.188 4.828 4.640 0.000 0.000 0.250 57 D C 0.086 176.354 176.300 -0.055 0.000 1.166 57 D CA 0.197 54.180 54.000 -0.028 0.000 0.881 57 D CB 1.380 42.167 40.800 -0.021 0.000 1.164 57 D HN 0.803 nan 8.370 nan 0.000 0.467 58 A N 4.042 126.828 122.820 -0.056 0.000 2.055 58 A HA -0.029 4.291 4.320 0.000 0.000 0.205 58 A C 1.295 178.797 177.584 -0.138 0.000 1.235 58 A CA 0.022 52.008 52.037 -0.085 0.000 0.822 58 A CB 0.201 19.191 19.000 -0.017 0.000 0.903 58 A HN 0.481 nan 8.150 nan 0.000 0.473 59 Q N 1.009 120.753 119.800 -0.093 0.000 3.004 59 Q HA 0.298 4.638 4.340 0.000 0.000 0.256 59 Q C -0.091 175.841 176.000 -0.114 0.000 1.387 59 Q CA 0.824 56.572 55.803 -0.091 0.000 0.962 59 Q CB -0.314 28.394 28.738 -0.051 0.000 1.676 59 Q HN 0.759 nan 8.270 nan 0.000 0.568 60 E N -1.520 118.572 120.200 -0.179 0.000 2.201 60 E HA -0.062 4.288 4.350 0.000 0.000 0.271 60 E C 0.751 177.188 176.600 -0.273 0.000 1.080 60 E CA 0.276 56.572 56.400 -0.174 0.000 1.952 60 E CB -0.710 28.914 29.700 -0.127 0.000 3.129 60 E HN 0.041 nan 8.360 nan 0.000 1.052 61 V N 1.892 121.571 119.914 -0.391 0.000 2.469 61 V HA -0.217 3.903 4.120 0.000 0.000 0.251 61 V C 1.594 177.049 176.094 -1.065 0.000 1.064 61 V CA 2.625 64.520 62.300 -0.676 0.000 1.066 61 V CB -0.311 31.044 31.823 -0.781 0.000 0.667 61 V HN 0.348 nan 8.190 nan 0.000 0.461 62 E N -0.923 118.787 120.200 -0.816 0.000 2.274 62 E HA -0.140 4.210 4.350 0.000 0.000 0.194 62 E C 2.106 178.535 176.600 -0.285 0.000 0.996 62 E CA 1.412 57.416 56.400 -0.659 0.000 0.840 62 E CB -0.168 29.407 29.700 -0.209 0.000 0.772 62 E HN 0.621 nan 8.360 nan 0.000 0.491 63 T N 1.673 116.087 114.554 -0.234 0.000 2.737 63 T HA -0.102 4.248 4.350 0.000 0.000 0.265 63 T C 1.887 176.546 174.700 -0.068 0.000 1.038 63 T CA 0.658 62.694 62.100 -0.106 0.000 1.144 63 T CB 0.013 68.827 68.868 -0.090 0.000 0.866 63 T HN 0.058 nan 8.240 nan 0.000 0.434 64 I N 0.926 121.424 120.570 -0.119 0.000 2.226 64 I HA -0.078 4.092 4.170 0.000 0.000 0.245 64 I C 2.031 178.226 176.117 0.130 0.000 1.100 64 I CA 0.908 62.203 61.300 -0.009 0.000 1.374 64 I CB -1.337 36.652 38.000 -0.019 0.000 1.057 64 I HN 0.608 nan 8.210 nan 0.000 0.413 65 W N 0.460 121.766 121.300 0.009 0.000 3.438 65 W HA 0.284 4.944 4.660 0.000 0.000 0.322 65 W C 1.414 177.938 176.519 0.008 0.000 1.261 65 W CA -0.159 57.191 57.345 0.009 0.000 1.788 65 W CB -1.478 27.988 29.460 0.009 0.000 1.065 65 W HN -0.181 nan 8.180 nan 0.000 0.715 66 T N 0.167 114.880 114.554 0.264 0.000 3.098 66 T HA 0.085 4.435 4.350 0.000 0.000 0.246 66 T C 1.733 176.494 174.700 0.103 0.000 0.983 66 T CA 0.614 62.814 62.100 0.167 0.000 1.094 66 T CB 0.077 69.027 68.868 0.137 0.000 1.035 66 T HN -0.120 nan 8.240 nan 0.000 0.456 67 I N 1.961 122.579 120.570 0.080 0.000 2.252 67 I HA -0.027 4.143 4.170 0.000 0.000 0.245 67 I C 2.168 178.322 176.117 0.062 0.000 1.102 67 I CA 1.164 62.498 61.300 0.057 0.000 1.385 67 I CB -1.123 36.899 38.000 0.037 0.000 1.064 67 I HN 0.233 nan 8.210 nan 0.000 0.414 68 L N 0.809 122.078 121.223 0.078 0.000 1.994 68 L HA -0.109 4.231 4.340 0.000 0.000 0.208 68 L C -0.192 176.718 176.870 0.066 0.000 1.071 68 L CA 2.355 57.239 54.840 0.072 0.000 0.745 68 L CB -2.257 39.853 42.059 0.086 0.000 0.892 68 L HN 0.131 nan 8.230 nan 0.000 0.431 69 P HA -0.181 nan 4.420 nan 0.000 0.215 69 P C 1.585 178.915 177.300 0.050 0.000 1.157 69 P CA 1.905 65.037 63.100 0.055 0.000 0.868 69 P CB -0.076 31.657 31.700 0.055 0.000 0.788 70 A N -0.452 122.401 122.820 0.055 0.000 1.892 70 A HA -0.232 4.088 4.320 0.000 0.000 0.218 70 A C 2.226 179.839 177.584 0.048 0.000 1.188 70 A CA 1.840 53.907 52.037 0.049 0.000 0.631 70 A CB -1.766 17.262 19.000 0.047 0.000 0.822 70 A HN 0.111 nan 8.150 nan 0.000 0.447 71 I N -0.484 120.115 120.570 0.048 0.000 2.163 71 I HA -0.298 3.872 4.170 0.000 0.000 0.243 71 I C 2.313 178.462 176.117 0.054 0.000 1.085 71 I CA 1.635 62.964 61.300 0.048 0.000 1.347 71 I CB -0.402 37.625 38.000 0.045 0.000 1.044 71 I HN 0.318 nan 8.210 nan 0.000 0.408 72 I N 0.399 120.997 120.570 0.047 0.000 2.286 72 I HA -0.280 3.890 4.170 0.000 0.000 0.248 72 I C 2.393 178.541 176.117 0.052 0.000 1.115 72 I CA 1.295 62.620 61.300 0.041 0.000 1.392 72 I CB -0.251 37.760 38.000 0.019 0.000 1.065 72 I HN 0.197 nan 8.210 nan 0.000 0.418 73 L N 0.136 121.391 121.223 0.053 0.000 2.093 73 L HA -0.192 4.148 4.340 0.000 0.000 0.208 73 L C 2.467 179.388 176.870 0.086 0.000 1.085 73 L CA 1.350 56.228 54.840 0.065 0.000 0.755 73 L CB -0.439 41.653 42.059 0.054 0.000 0.904 73 L HN 0.220 nan 8.230 nan 0.000 0.435 74 I N -0.708 119.908 120.570 0.076 0.000 2.252 74 I HA -0.267 3.903 4.170 0.000 0.000 0.245 74 I C 2.148 178.330 176.117 0.108 0.000 1.102 74 I CA 0.805 62.153 61.300 0.079 0.000 1.385 74 I CB -0.125 37.910 38.000 0.059 0.000 1.064 74 I HN 0.170 nan 8.210 nan 0.000 0.414 75 L N 0.141 121.440 121.223 0.125 0.000 2.353 75 L HA -0.144 4.196 4.340 0.000 0.000 0.220 75 L C 2.119 179.196 176.870 0.345 0.000 1.133 75 L CA 1.750 56.705 54.840 0.192 0.000 0.798 75 L CB -0.638 41.526 42.059 0.175 0.000 0.922 75 L HN 0.237 nan 8.230 nan 0.000 0.445 76 I N -1.921 118.815 120.570 0.276 0.000 2.628 76 I HA -0.065 4.105 4.170 0.000 0.000 0.255 76 I C 2.415 178.743 176.117 0.353 0.000 1.119 76 I CA 0.741 62.270 61.300 0.381 0.000 1.448 76 I CB -0.283 37.852 38.000 0.225 0.000 1.133 76 I HN 0.118 nan 8.210 nan 0.000 0.438 77 A N 0.973 123.913 122.820 0.200 0.000 1.898 77 A HA -0.139 4.181 4.320 0.000 0.000 0.216 77 A C 2.129 179.753 177.584 0.066 0.000 1.181 77 A CA 1.302 53.411 52.037 0.121 0.000 0.620 77 A CB -0.558 18.495 19.000 0.089 0.000 0.819 77 A HN 0.236 nan 8.150 nan 0.000 0.442 78 L N 0.283 121.550 121.223 0.074 0.000 1.970 78 L HA -0.092 4.248 4.340 0.000 0.000 0.212 78 L C -0.328 176.525 176.870 -0.028 0.000 1.071 78 L CA 2.411 57.267 54.840 0.027 0.000 0.751 78 L CB -1.685 40.394 42.059 0.034 0.000 0.889 78 L HN 0.257 nan 8.230 nan 0.000 0.432 79 P HA -0.118 nan 4.420 nan 0.000 0.220 79 P C 1.938 178.995 177.300 -0.406 0.000 1.148 79 P CA 1.367 64.383 63.100 -0.139 0.000 0.803 79 P CB 0.084 31.753 31.700 -0.051 0.000 0.782 80 S N -0.300 115.083 115.700 -0.529 0.000 2.356 80 S HA -0.084 4.386 4.470 0.000 0.000 0.223 80 S C 1.935 176.321 174.600 -0.357 0.000 1.032 80 S CA 0.975 58.684 58.200 -0.818 0.000 1.005 80 S CB -0.848 62.157 63.200 -0.325 0.000 0.867 80 S HN 0.029 nan 8.310 nan 0.000 0.449 81 L N 0.855 121.994 121.223 -0.140 0.000 2.240 81 L HA 0.089 4.429 4.340 0.000 0.000 0.211 81 L C 2.788 179.713 176.870 0.092 0.000 1.106 81 L CA 0.841 55.691 54.840 0.017 0.000 0.793 81 L CB -0.471 41.651 42.059 0.106 0.000 0.927 81 L HN 0.348 nan 8.230 nan 0.000 0.446 82 R N 1.165 121.661 120.500 -0.007 0.000 2.075 82 R HA -0.147 4.193 4.340 0.000 0.000 0.232 82 R C 2.246 178.535 176.300 -0.018 0.000 1.126 82 R CA 1.417 57.524 56.100 0.011 0.000 0.963 82 R CB -0.180 30.098 30.300 -0.038 0.000 0.858 82 R HN 0.276 nan 8.270 nan 0.000 0.435 83 I N 1.033 121.530 120.570 -0.122 0.000 2.226 83 I HA -0.283 3.887 4.170 0.000 0.000 0.245 83 I C 2.382 178.430 176.117 -0.115 0.000 1.100 83 I CA 0.699 61.922 61.300 -0.128 0.000 1.374 83 I CB -0.316 37.560 38.000 -0.207 0.000 1.057 83 I HN 0.247 nan 8.210 nan 0.000 0.413 84 L N 0.285 121.418 121.223 -0.151 0.000 2.012 84 L HA -0.259 4.081 4.340 0.000 0.000 0.210 84 L C 2.377 179.073 176.870 -0.289 0.000 1.073 84 L CA 2.085 56.786 54.840 -0.231 0.000 0.748 84 L CB -0.746 41.128 42.059 -0.309 0.000 0.891 84 L HN 0.136 nan 8.230 nan 0.000 0.431 85 Y N -1.415 118.846 120.300 -0.066 0.000 2.286 85 Y HA -0.177 4.373 4.550 0.000 0.000 0.293 85 Y C 2.578 178.450 175.900 -0.047 0.000 1.124 85 Y CA 1.662 59.732 58.100 -0.050 0.000 1.178 85 Y CB -0.266 38.167 38.460 -0.046 0.000 1.010 85 Y HN 0.230 nan 8.280 nan 0.000 0.536 86 M N -0.254 119.390 119.600 0.073 0.000 2.065 86 M HA -0.330 4.150 4.480 0.000 0.000 0.259 86 M C 2.116 178.408 176.300 -0.013 0.000 1.071 86 M CA 2.009 57.322 55.300 0.021 0.000 1.109 86 M CB -0.281 32.320 32.600 0.002 0.000 1.313 86 M HN 0.330 nan 8.290 nan 0.000 0.408 87 M N -0.071 119.502 119.600 -0.045 0.000 2.124 87 M HA -0.332 4.148 4.480 0.000 0.000 0.253 87 M C 1.617 177.884 176.300 -0.054 0.000 1.077 87 M CA 2.546 57.810 55.300 -0.059 0.000 1.085 87 M CB -0.930 31.618 32.600 -0.087 0.000 1.320 87 M HN 0.429 nan 8.290 nan 0.000 0.404 88 D N -0.107 120.255 120.400 -0.065 0.000 2.317 88 D HA -0.022 4.618 4.640 0.000 0.000 0.211 88 D C 0.104 176.402 176.300 -0.004 0.000 0.966 88 D CA 0.235 54.204 54.000 -0.052 0.000 0.876 88 D CB 0.213 40.952 40.800 -0.102 0.000 0.927 88 D HN 0.302 nan 8.370 nan 0.000 0.519 89 E N 0.337 120.547 120.200 0.017 0.000 2.502 89 E HA 0.010 4.360 4.350 0.000 0.000 0.261 89 E C 0.169 176.772 176.600 0.005 0.000 0.974 89 E CA -0.103 56.311 56.400 0.023 0.000 0.936 89 E CB 0.800 30.512 29.700 0.020 0.000 0.926 89 E HN 0.320 nan 8.360 nan 0.000 0.459 90 I N 3.553 124.127 120.570 0.006 0.000 2.752 90 I HA -0.175 3.995 4.170 0.000 0.000 0.289 90 I C 1.369 177.483 176.117 -0.004 0.000 1.197 90 I CA 0.808 62.107 61.300 -0.001 0.000 1.432 90 I CB -0.014 37.987 38.000 0.001 0.000 1.359 90 I HN 0.633 nan 8.210 nan 0.000 0.571 91 N N 4.330 123.025 118.700 -0.009 0.000 2.075 91 N HA 0.022 4.762 4.740 0.000 0.000 0.226 91 N C -0.604 174.901 175.510 -0.008 0.000 1.343 91 N CA -0.362 52.683 53.050 -0.009 0.000 0.881 91 N CB 0.489 38.968 38.487 -0.013 0.000 1.100 91 N HN 0.611 nan 8.380 nan 0.000 0.495 92 N N 2.388 121.083 118.700 -0.008 0.000 2.531 92 N HA -0.055 4.685 4.740 0.000 0.000 0.279 92 N C -2.694 172.813 175.510 -0.005 0.000 1.267 92 N CA 0.383 53.431 53.050 -0.005 0.000 0.663 92 N CB -0.607 37.880 38.487 0.001 0.000 0.886 92 N HN 0.408 nan 8.380 nan 0.000 0.544 93 P HA 0.181 nan 4.420 nan 0.000 0.272 93 P C 0.326 177.628 177.300 0.003 0.000 1.223 93 P CA -0.181 62.911 63.100 -0.014 0.000 0.784 93 P CB 0.814 32.497 31.700 -0.028 0.000 0.923 94 S N 0.152 115.858 115.700 0.011 0.000 2.503 94 S HA 0.158 4.628 4.470 0.000 0.000 0.217 94 S C 0.527 175.167 174.600 0.066 0.000 0.999 94 S CA 0.135 58.361 58.200 0.045 0.000 0.914 94 S CB -0.308 62.920 63.200 0.047 0.000 0.782 94 S HN 0.449 nan 8.310 nan 0.000 0.520 95 L N 0.825 122.064 121.223 0.027 0.000 2.505 95 L HA 0.531 4.871 4.340 0.000 0.000 0.259 95 L C -1.496 175.363 176.870 -0.018 0.000 0.952 95 L CA 0.057 54.919 54.840 0.037 0.000 0.840 95 L CB 1.997 44.081 42.059 0.041 0.000 1.358 95 L HN -0.194 nan 8.230 nan 0.000 0.409 96 T N 3.523 118.058 114.554 -0.033 0.000 2.807 96 T HA 0.782 5.132 4.350 0.000 0.000 0.279 96 T C -1.052 173.583 174.700 -0.109 0.000 0.993 96 T CA -0.425 61.627 62.100 -0.079 0.000 0.970 96 T CB 1.661 70.478 68.868 -0.085 0.000 0.950 96 T HN 0.405 nan 8.240 nan 0.000 0.441 97 V N 3.586 123.383 119.914 -0.196 0.000 2.656 97 V HA 0.524 4.644 4.120 0.000 0.000 0.307 97 V C -0.243 175.668 176.094 -0.304 0.000 1.051 97 V CA -1.024 61.073 62.300 -0.338 0.000 0.893 97 V CB 2.156 33.669 31.823 -0.516 0.000 0.999 97 V HN 0.724 nan 8.190 nan 0.000 0.426 98 K N 1.259 121.497 120.400 -0.270 0.000 2.156 98 K HA 0.736 5.056 4.320 0.000 0.000 0.250 98 K C -0.606 175.809 176.600 -0.308 0.000 0.955 98 K CA -0.522 55.609 56.287 -0.259 0.000 0.855 98 K CB 2.039 34.434 32.500 -0.175 0.000 1.101 98 K HN 0.710 nan 8.250 nan 0.000 0.434 99 T N 2.140 116.451 114.554 -0.404 0.000 2.879 99 T HA 0.475 4.825 4.350 0.000 0.000 0.290 99 T C -1.152 173.365 174.700 -0.305 0.000 0.993 99 T CA -0.835 60.949 62.100 -0.527 0.000 0.975 99 T CB 0.579 68.922 68.868 -0.875 0.000 0.981 99 T HN 0.293 nan 8.240 nan 0.000 0.439 100 M N 3.639 123.094 119.600 -0.242 0.000 2.294 100 M HA 0.450 4.930 4.480 0.000 0.000 0.335 100 M C 0.797 176.868 176.300 -0.383 0.000 1.079 100 M CA -0.666 54.474 55.300 -0.267 0.000 0.982 100 M CB 1.081 33.507 32.600 -0.289 0.000 1.651 100 M HN 0.793 nan 8.290 nan 0.000 0.437 101 G N 2.751 111.225 108.800 -0.544 0.000 2.444 101 G HA2 0.533 4.493 3.960 0.000 0.000 0.268 101 G HA3 0.533 4.493 3.960 0.000 0.000 0.268 101 G C -0.533 173.474 174.900 -1.487 0.000 1.203 101 G CA -0.147 44.188 45.100 -1.277 0.000 0.835 101 G HN 0.763 nan 8.290 nan 0.000 0.543 102 H N -0.149 118.016 119.070 -1.509 0.000 2.990 102 H HA 0.271 4.827 4.556 0.000 0.000 0.343 102 H C -0.733 174.016 175.328 -0.964 0.000 1.270 102 H CA -0.583 54.826 56.048 -1.065 0.000 1.118 102 H CB 1.835 30.723 29.762 -1.456 0.000 1.861 102 H HN 0.436 nan 8.280 nan 0.000 0.544 103 Q N 1.182 120.633 119.800 -0.582 0.000 2.349 103 Q HA 0.158 4.498 4.340 0.000 0.000 0.254 103 Q C -0.747 174.956 176.000 -0.494 0.000 0.980 103 Q CA -0.126 55.018 55.803 -1.098 0.000 0.924 103 Q CB 1.353 29.074 28.738 -1.695 0.000 1.209 103 Q HN 0.331 nan 8.270 nan 0.000 0.445 104 W N 5.381 126.775 121.300 0.156 0.000 2.516 104 W HA 0.265 4.925 4.660 0.000 0.000 0.293 104 W C -0.966 175.515 176.519 -0.063 0.000 1.006 104 W CA -0.626 56.725 57.345 0.009 0.000 1.483 104 W CB 0.558 30.102 29.460 0.140 0.000 1.316 104 W HN 0.611 nan 8.180 nan 0.000 0.411 105 Y N -0.544 119.523 120.300 -0.387 0.000 2.732 105 Y HA 0.583 5.133 4.550 0.000 0.000 0.342 105 Y C -1.802 173.784 175.900 -0.524 0.000 1.203 105 Y CA -2.416 55.367 58.100 -0.528 0.000 1.092 105 Y CB 0.544 38.260 38.460 -1.239 0.000 1.345 105 Y HN 0.063 nan 8.280 nan 0.000 0.458 106 W N 2.084 123.380 121.300 -0.007 0.000 2.570 106 W HA 0.724 5.384 4.660 0.000 0.000 0.337 106 W C -0.316 176.175 176.519 -0.047 0.000 1.067 106 W CA -0.525 56.726 57.345 -0.158 0.000 1.229 106 W CB 2.240 31.646 29.460 -0.089 0.000 1.355 106 W HN 0.713 nan 8.180 nan 0.000 0.555 107 S N 1.427 117.144 115.700 0.030 0.000 2.578 107 S HA 0.715 5.185 4.470 0.000 0.000 0.301 107 S C -1.362 172.927 174.600 -0.519 0.000 1.091 107 S CA -0.724 57.468 58.200 -0.015 0.000 1.032 107 S CB 1.207 64.529 63.200 0.204 0.000 1.064 107 S HN 0.399 nan 8.310 nan 0.000 0.508 108 Y N -0.129 120.032 120.300 -0.230 0.000 2.536 108 Y HA 0.604 5.154 4.550 0.000 0.000 0.347 108 Y C 0.089 175.851 175.900 -0.231 0.000 1.000 108 Y CA -0.870 57.040 58.100 -0.317 0.000 1.051 108 Y CB 2.106 40.290 38.460 -0.460 0.000 1.259 108 Y HN 0.708 nan 8.280 nan 0.000 0.468 109 E N 1.671 121.872 120.200 0.002 0.000 2.263 109 E HA 0.340 4.690 4.350 0.000 0.000 0.268 109 E C -1.986 174.685 176.600 0.118 0.000 0.884 109 E CA -0.816 55.639 56.400 0.092 0.000 0.766 109 E CB 2.060 31.769 29.700 0.015 0.000 1.196 109 E HN 0.555 nan 8.360 nan 0.000 0.416 110 Y N 1.102 121.473 120.300 0.119 0.000 2.526 110 Y HA 0.216 4.766 4.550 0.000 0.000 0.328 110 Y C 0.597 176.551 175.900 0.091 0.000 0.995 110 Y CA -0.731 57.461 58.100 0.153 0.000 1.304 110 Y CB 1.666 40.306 38.460 0.300 0.000 1.096 110 Y HN 0.512 nan 8.280 nan 0.000 0.499 111 T N -3.382 111.253 114.554 0.135 0.000 3.296 111 T HA 0.094 4.444 4.350 0.000 0.000 0.285 111 T C 0.535 175.207 174.700 -0.046 0.000 1.014 111 T CA -0.327 61.807 62.100 0.056 0.000 0.920 111 T CB 0.069 68.960 68.868 0.037 0.000 1.143 111 T HN 0.347 nan 8.240 nan 0.000 0.522 112 D N 1.106 121.418 120.400 -0.147 0.000 2.144 112 D HA 0.001 4.641 4.640 0.000 0.000 0.200 112 D C 0.742 176.719 176.300 -0.538 0.000 0.978 112 D CA 1.497 55.246 54.000 -0.419 0.000 0.833 112 D CB 0.144 40.514 40.800 -0.715 0.000 0.961 112 D HN 0.586 nan 8.370 nan 0.000 0.470 113 Y N -0.314 120.041 120.300 0.092 0.000 2.769 113 Y HA 0.265 4.815 4.550 0.000 0.000 0.266 113 Y C 1.093 177.021 175.900 0.048 0.000 1.091 113 Y CA -0.355 57.783 58.100 0.062 0.000 1.272 113 Y CB 0.312 38.808 38.460 0.059 0.000 1.469 113 Y HN -0.303 nan 8.280 nan 0.000 0.475 114 E N 0.797 121.132 120.200 0.225 0.000 2.281 114 E HA 0.212 4.562 4.350 0.000 0.000 0.257 114 E C -1.214 175.443 176.600 0.095 0.000 0.971 114 E CA -0.542 55.933 56.400 0.125 0.000 0.839 114 E CB 1.017 30.770 29.700 0.088 0.000 1.238 114 E HN 0.061 nan 8.360 nan 0.000 0.412 115 D N 1.263 121.704 120.400 0.068 0.000 2.558 115 D HA 0.168 4.808 4.640 0.000 0.000 0.221 115 D C -0.749 175.599 176.300 0.081 0.000 1.143 115 D CA -0.177 53.865 54.000 0.071 0.000 1.010 115 D CB -0.284 40.548 40.800 0.054 0.000 1.068 115 D HN -0.029 nan 8.370 nan 0.000 0.511 116 L N 2.192 123.486 121.223 0.117 0.000 2.265 116 L HA 0.548 4.888 4.340 0.000 0.000 0.289 116 L C -0.364 176.651 176.870 0.242 0.000 1.033 116 L CA -0.390 54.529 54.840 0.133 0.000 0.814 116 L CB 0.734 42.832 42.059 0.064 0.000 1.203 116 L HN 0.182 nan 8.230 nan 0.000 0.423 117 S N 4.373 120.216 115.700 0.239 0.000 2.541 117 S HA 0.916 5.386 4.470 0.000 0.000 0.271 117 S C -0.845 173.963 174.600 0.347 0.000 1.133 117 S CA -0.658 57.679 58.200 0.229 0.000 0.876 117 S CB 1.502 64.784 63.200 0.137 0.000 1.105 117 S HN 0.726 nan 8.310 nan 0.000 0.470 118 F N -1.099 119.030 119.950 0.298 0.000 2.741 118 F HA 0.779 5.306 4.527 0.000 0.000 0.313 118 F C -1.498 174.529 175.800 0.379 0.000 1.153 118 F CA -1.034 57.133 58.000 0.279 0.000 0.931 118 F CB 0.338 39.500 39.000 0.270 0.000 1.335 118 F HN 0.407 nan 8.300 nan 0.000 0.460 119 D N 0.605 121.352 120.400 0.578 0.000 2.229 119 D HA 0.494 5.134 4.640 0.000 0.000 0.249 119 D C -1.102 175.624 176.300 0.711 0.000 1.027 119 D CA -0.278 54.032 54.000 0.517 0.000 0.923 119 D CB 1.942 42.914 40.800 0.286 0.000 1.174 119 D HN 0.611 nan 8.370 nan 0.000 0.443 120 S N 1.396 117.502 115.700 0.676 0.000 2.789 120 S HA 0.421 4.891 4.470 0.000 0.000 0.286 120 S C -1.676 173.239 174.600 0.524 0.000 1.153 120 S CA -0.580 58.036 58.200 0.694 0.000 1.084 120 S CB -0.180 63.570 63.200 0.916 0.000 1.036 120 S HN 0.280 nan 8.310 nan 0.000 0.484 121 Y N 2.636 123.157 120.300 0.369 0.000 2.468 121 Y HA 0.477 5.027 4.550 0.000 0.000 0.342 121 Y C 0.577 176.641 175.900 0.274 0.000 1.021 121 Y CA -1.007 57.278 58.100 0.309 0.000 1.079 121 Y CB 1.704 40.269 38.460 0.176 0.000 1.226 121 Y HN 0.602 nan 8.280 nan 0.000 0.460 122 M N 3.688 123.552 119.600 0.441 0.000 2.251 122 M HA 0.099 4.579 4.480 0.000 0.000 0.343 122 M C -0.822 175.636 176.300 0.263 0.000 1.245 122 M CA 0.007 55.507 55.300 0.333 0.000 1.061 122 M CB 0.198 32.989 32.600 0.319 0.000 1.723 122 M HN 0.411 nan 8.290 nan 0.000 0.449 123 I N 7.630 128.322 120.570 0.204 0.000 2.505 123 I HA 0.181 4.351 4.170 0.000 0.000 0.287 123 I C -1.977 174.199 176.117 0.099 0.000 1.104 123 I CA -2.072 59.311 61.300 0.138 0.000 1.387 123 I CB -0.159 37.910 38.000 0.116 0.000 1.404 123 I HN 0.476 nan 8.210 nan 0.000 0.528 124 P HA 0.071 nan 4.420 nan 0.000 0.267 124 P C 1.001 178.307 177.300 0.010 0.000 1.200 124 P CA 0.109 63.218 63.100 0.015 0.000 0.772 124 P CB 0.498 32.197 31.700 -0.003 0.000 0.855 125 T N 0.364 114.910 114.554 -0.012 0.000 2.833 125 T HA -0.145 4.205 4.350 0.000 0.000 0.269 125 T C 1.677 176.376 174.700 -0.003 0.000 1.054 125 T CA 2.043 64.142 62.100 -0.003 0.000 1.135 125 T CB -0.571 68.287 68.868 -0.018 0.000 0.869 125 T HN 0.595 nan 8.240 nan 0.000 0.466 126 S N 1.209 116.902 115.700 -0.012 0.000 2.515 126 S HA 0.025 4.495 4.470 0.000 0.000 0.231 126 S C 1.416 176.015 174.600 -0.002 0.000 0.987 126 S CA 0.483 58.677 58.200 -0.009 0.000 0.936 126 S CB -0.216 62.974 63.200 -0.017 0.000 0.766 126 S HN 0.592 nan 8.310 nan 0.000 0.528 127 E N 0.545 120.749 120.200 0.005 0.000 2.498 127 E HA 0.314 4.664 4.350 0.000 0.000 0.203 127 E C -0.399 176.213 176.600 0.021 0.000 1.013 127 E CA -0.351 56.056 56.400 0.012 0.000 0.927 127 E CB 0.227 29.936 29.700 0.015 0.000 1.012 127 E HN 0.503 nan 8.360 nan 0.000 0.482 128 L N 2.278 123.515 121.223 0.023 0.000 2.525 128 L HA 0.006 4.346 4.340 0.000 0.000 0.278 128 L C 0.703 177.587 176.870 0.023 0.000 1.218 128 L CA 0.558 55.416 54.840 0.029 0.000 0.878 128 L CB 0.201 42.275 42.059 0.026 0.000 1.127 128 L HN -0.081 nan 8.230 nan 0.000 0.492 129 K N 3.576 123.992 120.400 0.026 0.000 2.154 129 K HA 0.297 4.617 4.320 0.000 0.000 0.264 129 K C -2.225 174.385 176.600 0.017 0.000 1.008 129 K CA -1.764 54.535 56.287 0.020 0.000 0.937 129 K CB 0.470 32.984 32.500 0.023 0.000 1.002 129 K HN 0.259 nan 8.250 nan 0.000 0.469 130 P HA -0.124 nan 4.420 nan 0.000 0.261 130 P C 0.574 177.878 177.300 0.007 0.000 1.173 130 P CA 1.176 64.281 63.100 0.008 0.000 0.760 130 P CB 0.275 31.978 31.700 0.005 0.000 0.783 131 G N 1.764 110.567 108.800 0.004 0.000 2.199 131 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 131 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 131 G C 0.213 175.114 174.900 0.002 0.000 0.982 131 G CA -0.214 44.887 45.100 0.001 0.000 0.632 131 G HN 0.544 nan 8.290 nan 0.000 0.529 132 E N -0.456 119.750 120.200 0.011 0.000 2.314 132 E HA 0.598 4.948 4.350 0.000 0.000 0.262 132 E C 0.182 176.783 176.600 0.001 0.000 1.093 132 E CA -0.639 55.772 56.400 0.019 0.000 0.908 132 E CB 0.827 30.550 29.700 0.039 0.000 1.091 132 E HN 0.263 nan 8.360 nan 0.000 0.425 133 L N 2.135 123.351 121.223 -0.012 0.000 2.257 133 L HA 0.343 4.683 4.340 0.000 0.000 0.290 133 L C 0.517 177.383 176.870 -0.007 0.000 1.044 133 L CA -0.431 54.378 54.840 -0.052 0.000 0.810 133 L CB 0.877 42.827 42.059 -0.181 0.000 1.193 133 L HN 0.327 nan 8.230 nan 0.000 0.425 134 R N 3.845 124.346 120.500 0.002 0.000 2.504 134 R HA 0.074 4.414 4.340 0.000 0.000 0.291 134 R C 0.719 177.054 176.300 0.058 0.000 0.974 134 R CA 0.360 56.479 56.100 0.032 0.000 1.077 134 R CB 0.181 30.497 30.300 0.026 0.000 0.926 134 R HN 0.762 nan 8.270 nan 0.000 0.407 135 L N 2.276 123.565 121.223 0.110 0.000 5.198 135 L HA -0.365 3.975 4.340 0.000 0.000 0.414 135 L C 0.839 177.806 176.870 0.162 0.000 0.922 135 L CA 0.820 55.765 54.840 0.176 0.000 1.585 135 L CB -1.286 40.887 42.059 0.190 0.000 1.671 135 L HN 0.702 nan 8.230 nan 0.000 0.621 136 L N -0.819 120.475 121.223 0.119 0.000 2.500 136 L HA 0.196 4.536 4.340 0.000 0.000 0.219 136 L C 1.247 178.307 176.870 0.316 0.000 1.057 136 L CA 0.104 55.041 54.840 0.160 0.000 0.854 136 L CB 0.148 42.158 42.059 -0.082 0.000 1.078 136 L HN 0.131 nan 8.230 nan 0.000 0.480 137 E N 1.552 121.903 120.200 0.252 0.000 2.366 137 E HA 0.271 4.621 4.350 0.000 0.000 0.266 137 E C -0.331 176.415 176.600 0.243 0.000 1.051 137 E CA -0.029 56.536 56.400 0.275 0.000 0.884 137 E CB 1.936 31.750 29.700 0.189 0.000 1.006 137 E HN -0.049 nan 8.360 nan 0.000 0.417 138 V N -1.224 118.825 119.914 0.225 0.000 3.019 138 V HA 0.259 4.379 4.120 0.000 0.000 0.317 138 V C 0.840 177.061 176.094 0.211 0.000 1.094 138 V CA -0.796 61.654 62.300 0.251 0.000 1.000 138 V CB 1.740 33.742 31.823 0.298 0.000 1.060 138 V HN 0.559 nan 8.190 nan 0.000 0.443 139 D N 1.383 121.925 120.400 0.237 0.000 2.117 139 D HA -0.109 4.531 4.640 0.000 0.000 0.198 139 D C 0.283 176.681 176.300 0.164 0.000 0.982 139 D CA 1.308 55.416 54.000 0.179 0.000 0.828 139 D CB -0.477 40.426 40.800 0.172 0.000 0.967 139 D HN 0.576 nan 8.370 nan 0.000 0.464 140 N N 0.668 119.506 118.700 0.231 0.000 2.524 140 N HA 0.269 5.009 4.740 0.000 0.000 0.261 140 N C -0.552 175.101 175.510 0.239 0.000 0.998 140 N CA -0.453 52.699 53.050 0.170 0.000 0.915 140 N CB 1.804 40.397 38.487 0.176 0.000 1.187 140 N HN 0.114 nan 8.380 nan 0.000 0.507 141 R N 0.070 120.631 120.500 0.100 0.000 2.577 141 R HA 0.409 4.749 4.340 0.000 0.000 0.269 141 R C 0.049 176.382 176.300 0.056 0.000 1.084 141 R CA -0.652 55.474 56.100 0.045 0.000 1.163 141 R CB 0.918 31.167 30.300 -0.084 0.000 1.100 141 R HN 0.136 nan 8.270 nan 0.000 0.547 142 V N 3.159 123.041 119.914 -0.053 0.000 2.313 142 V HA 0.069 4.189 4.120 0.000 0.000 0.252 142 V C 0.132 176.162 176.094 -0.107 0.000 1.112 142 V CA -0.323 61.945 62.300 -0.052 0.000 0.984 142 V CB 0.541 32.215 31.823 -0.248 0.000 1.157 142 V HN 0.422 nan 8.190 nan 0.000 0.493 143 V N 6.949 126.641 119.914 -0.371 0.000 2.637 143 V HA 0.350 4.470 4.120 0.000 0.000 0.296 143 V C 0.153 176.194 176.094 -0.089 0.000 1.046 143 V CA 0.136 62.088 62.300 -0.579 0.000 1.066 143 V CB 1.078 31.868 31.823 -1.721 0.000 0.968 143 V HN 0.607 nan 8.190 nan 0.000 0.483 144 L N 5.984 127.166 121.223 -0.067 0.000 2.465 144 L HA 0.502 4.842 4.340 0.000 0.000 0.257 144 L C -2.660 174.057 176.870 -0.255 0.000 0.988 144 L CA -1.867 52.859 54.840 -0.190 0.000 0.827 144 L CB 3.350 45.347 42.059 -0.103 0.000 1.397 144 L HN 0.395 nan 8.230 nan 0.000 0.410 145 P HA 0.110 nan 4.420 nan 0.000 0.276 145 P C -0.792 176.440 177.300 -0.114 0.000 1.235 145 P CA -0.324 62.646 63.100 -0.217 0.000 0.772 145 P CB 0.767 32.310 31.700 -0.261 0.000 0.871 146 M N 0.636 120.214 119.600 -0.038 0.000 2.202 146 M HA 0.269 4.749 4.480 0.000 0.000 0.316 146 M C 0.299 176.584 176.300 -0.024 0.000 1.138 146 M CA 0.128 55.412 55.300 -0.026 0.000 1.151 146 M CB 0.077 32.680 32.600 0.004 0.000 1.422 146 M HN 0.367 nan 8.290 nan 0.000 0.471 147 E N -0.606 119.578 120.200 -0.028 0.000 2.660 147 E HA -0.192 4.158 4.350 0.000 0.000 0.260 147 E C -1.075 175.511 176.600 -0.022 0.000 1.122 147 E CA 0.876 57.263 56.400 -0.021 0.000 0.755 147 E CB -1.460 28.238 29.700 -0.003 0.000 1.345 147 E HN 0.686 nan 8.360 nan 0.000 0.421 148 M N -0.241 119.336 119.600 -0.038 0.000 2.518 148 M HA 0.260 4.740 4.480 0.000 0.000 0.300 148 M C -0.063 176.209 176.300 -0.047 0.000 1.175 148 M CA -0.633 54.645 55.300 -0.037 0.000 0.890 148 M CB 2.198 34.770 32.600 -0.047 0.000 1.710 148 M HN -0.227 nan 8.290 nan 0.000 0.453 149 T N 3.554 118.088 114.554 -0.034 0.000 2.737 149 T HA 0.518 4.868 4.350 0.000 0.000 0.296 149 T C -0.210 174.464 174.700 -0.043 0.000 0.922 149 T CA 0.052 62.130 62.100 -0.036 0.000 1.079 149 T CB -0.269 68.584 68.868 -0.025 0.000 0.892 149 T HN 0.349 nan 8.240 nan 0.000 0.514 150 I N 2.691 123.228 120.570 -0.055 0.000 2.603 150 I HA 0.482 4.652 4.170 0.000 0.000 0.300 150 I C 0.409 176.484 176.117 -0.069 0.000 1.017 150 I CA -1.045 60.215 61.300 -0.067 0.000 1.098 150 I CB 1.971 39.920 38.000 -0.085 0.000 1.279 150 I HN 0.331 nan 8.210 nan 0.000 0.437 151 R N 6.312 126.764 120.500 -0.080 0.000 2.229 151 R HA 0.492 4.832 4.340 0.000 0.000 0.332 151 R C -1.192 175.025 176.300 -0.138 0.000 0.989 151 R CA -0.646 55.399 56.100 -0.092 0.000 0.842 151 R CB 0.773 31.026 30.300 -0.079 0.000 1.119 151 R HN 0.513 nan 8.270 nan 0.000 0.456 152 M N 5.587 125.086 119.600 -0.168 0.000 2.318 152 M HA 0.359 4.839 4.480 0.000 0.000 0.347 152 M C -0.568 175.579 176.300 -0.255 0.000 1.175 152 M CA -0.628 54.503 55.300 -0.282 0.000 1.075 152 M CB 1.368 33.723 32.600 -0.408 0.000 1.614 152 M HN 0.531 nan 8.290 nan 0.000 0.456 153 L N 2.629 123.687 121.223 -0.275 0.000 2.365 153 L HA 0.742 5.082 4.340 0.000 0.000 0.273 153 L C -0.801 175.909 176.870 -0.267 0.000 1.000 153 L CA -0.888 53.825 54.840 -0.212 0.000 0.819 153 L CB 2.246 44.207 42.059 -0.163 0.000 1.284 153 L HN 0.358 nan 8.230 nan 0.000 0.418 154 V N 1.671 121.459 119.914 -0.209 0.000 2.656 154 V HA 0.726 4.846 4.120 0.000 0.000 0.307 154 V C -0.250 175.783 176.094 -0.102 0.000 1.051 154 V CA -0.249 61.929 62.300 -0.203 0.000 0.893 154 V CB 1.927 33.663 31.823 -0.147 0.000 0.999 154 V HN 0.873 nan 8.190 nan 0.000 0.426 155 S N 2.268 117.917 115.700 -0.085 0.000 2.929 155 S HA 0.828 5.298 4.470 0.000 0.000 0.311 155 S C -1.140 173.412 174.600 -0.079 0.000 1.213 155 S CA 0.030 58.190 58.200 -0.068 0.000 0.908 155 S CB 1.947 65.090 63.200 -0.096 0.000 1.287 155 S HN 1.007 nan 8.310 nan 0.000 0.594 156 S N -0.435 115.189 115.700 -0.128 0.000 2.537 156 S HA 0.471 4.941 4.470 0.000 0.000 0.270 156 S C -0.971 173.481 174.600 -0.247 0.000 1.142 156 S CA -0.408 57.669 58.200 -0.204 0.000 0.870 156 S CB 1.690 64.850 63.200 -0.066 0.000 1.112 156 S HN 0.666 nan 8.310 nan 0.000 0.466 157 E N 1.381 121.339 120.200 -0.404 0.000 2.463 157 E HA 0.116 4.466 4.350 0.000 0.000 0.193 157 E C -0.224 176.278 176.600 -0.163 0.000 1.041 157 E CA 0.324 56.580 56.400 -0.239 0.000 0.879 157 E CB 0.366 29.943 29.700 -0.204 0.000 0.997 157 E HN 0.735 nan 8.360 nan 0.000 0.478 158 D N -1.173 119.126 120.400 -0.168 0.000 2.750 158 D HA -0.002 4.638 4.640 0.000 0.000 0.142 158 D C 0.717 176.935 176.300 -0.138 0.000 1.370 158 D CA -0.063 53.858 54.000 -0.131 0.000 1.563 158 D CB -0.150 40.563 40.800 -0.144 0.000 1.697 158 D HN -0.064 nan 8.370 nan 0.000 0.188 159 V N -0.677 119.123 119.914 -0.189 0.000 3.503 159 V HA 0.571 4.691 4.120 0.000 0.000 0.294 159 V C 0.575 176.470 176.094 -0.332 0.000 1.102 159 V CA -1.219 60.930 62.300 -0.251 0.000 0.979 159 V CB 0.262 31.904 31.823 -0.302 0.000 1.240 159 V HN 0.333 nan 8.190 nan 0.000 0.444 160 L N 1.299 122.329 121.223 -0.322 0.000 2.464 160 L HA 0.484 4.824 4.340 0.000 0.000 0.264 160 L C 0.377 176.930 176.870 -0.528 0.000 1.199 160 L CA 0.050 54.735 54.840 -0.258 0.000 0.818 160 L CB -0.017 41.948 42.059 -0.156 0.000 1.102 160 L HN 0.758 nan 8.230 nan 0.000 0.473 161 H N -0.258 118.801 119.070 -0.018 0.000 2.947 161 H HA 0.474 5.030 4.556 0.000 0.000 0.290 161 H C -1.257 174.212 175.328 0.236 0.000 1.430 161 H CA -0.677 55.402 56.048 0.052 0.000 1.189 161 H CB 2.112 31.783 29.762 -0.152 0.000 1.875 161 H HN 0.482 nan 8.280 nan 0.000 0.568 162 S N -0.141 115.918 115.700 0.599 0.000 2.536 162 S HA 0.297 4.768 4.470 0.000 0.000 0.271 162 S C -2.146 172.805 174.600 0.584 0.000 1.134 162 S CA -0.662 57.828 58.200 0.483 0.000 0.897 162 S CB 1.072 64.438 63.200 0.276 0.000 1.094 162 S HN 0.500 nan 8.310 nan 0.000 0.473 163 W N 4.985 126.354 121.300 0.116 0.000 2.294 163 W HA 0.722 5.382 4.660 0.000 0.000 0.314 163 W C -0.412 176.019 176.519 -0.146 0.000 1.044 163 W CA -0.127 57.059 57.345 -0.264 0.000 1.284 163 W CB 0.913 30.073 29.460 -0.501 0.000 1.231 163 W HN 0.869 nan 8.180 nan 0.000 0.419 164 A N 4.126 126.696 122.820 -0.417 0.000 2.374 164 A HA 0.862 5.182 4.320 0.000 0.000 0.317 164 A C -1.731 175.541 177.584 -0.521 0.000 1.094 164 A CA -0.746 51.114 52.037 -0.294 0.000 0.765 164 A CB 1.868 20.803 19.000 -0.108 0.000 1.268 164 A HN 0.429 nan 8.150 nan 0.000 0.438 165 V N 3.513 123.214 119.914 -0.355 0.000 2.595 165 V HA 0.228 4.348 4.120 0.000 0.000 0.269 165 V C -2.130 173.888 176.094 -0.127 0.000 0.982 165 V CA -0.708 61.420 62.300 -0.287 0.000 0.873 165 V CB 1.467 33.082 31.823 -0.346 0.000 1.051 165 V HN 0.749 nan 8.190 nan 0.000 0.466 166 P HA -0.151 nan 4.420 nan 0.000 0.216 166 P C 1.630 178.916 177.300 -0.023 0.000 1.153 166 P CA 1.816 64.904 63.100 -0.019 0.000 0.858 166 P CB 0.240 31.952 31.700 0.020 0.000 0.789 167 S N -1.284 114.414 115.700 -0.003 0.000 2.481 167 S HA -0.003 4.467 4.470 0.000 0.000 0.231 167 S C 1.599 176.139 174.600 -0.100 0.000 0.996 167 S CA 0.782 58.980 58.200 -0.004 0.000 0.942 167 S CB -0.888 62.366 63.200 0.090 0.000 0.768 167 S HN 0.140 nan 8.310 nan 0.000 0.520 168 L N 0.897 122.048 121.223 -0.119 0.000 2.640 168 L HA 0.337 4.677 4.340 0.000 0.000 0.230 168 L C 1.476 178.282 176.870 -0.107 0.000 1.123 168 L CA 0.184 54.940 54.840 -0.141 0.000 0.900 168 L CB -0.259 41.715 42.059 -0.142 0.000 1.146 168 L HN 0.492 nan 8.230 nan 0.000 0.484 169 G N 1.219 109.956 108.800 -0.105 0.000 2.198 169 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 169 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 169 G C -0.094 174.769 174.900 -0.061 0.000 1.042 169 G CA 0.009 45.047 45.100 -0.103 0.000 0.791 169 G HN 0.247 nan 8.290 nan 0.000 0.502 170 L N -0.757 120.437 121.223 -0.049 0.000 2.329 170 L HA 0.836 5.176 4.340 0.000 0.000 0.279 170 L C 0.227 177.097 176.870 -0.000 0.000 1.014 170 L CA -0.937 53.900 54.840 -0.005 0.000 0.814 170 L CB 2.326 44.413 42.059 0.047 0.000 1.257 170 L HN 0.162 nan 8.230 nan 0.000 0.424 171 K N 1.675 122.103 120.400 0.046 0.000 2.635 171 K HA 0.416 4.736 4.320 0.000 0.000 0.266 171 K C -1.694 174.963 176.600 0.095 0.000 1.033 171 K CA -0.248 56.079 56.287 0.067 0.000 0.919 171 K CB 1.833 34.360 32.500 0.044 0.000 1.289 171 K HN 0.591 nan 8.250 nan 0.000 0.463 172 T N 3.050 117.694 114.554 0.150 0.000 2.881 172 T HA 0.222 4.572 4.350 0.000 0.000 0.291 172 T C -1.081 173.712 174.700 0.155 0.000 0.990 172 T CA -0.680 61.493 62.100 0.122 0.000 0.976 172 T CB 1.205 70.134 68.868 0.101 0.000 0.970 172 T HN 0.478 nan 8.240 nan 0.000 0.438 173 D N 2.293 122.762 120.400 0.115 0.000 2.378 173 D HA 0.431 5.071 4.640 0.000 0.000 0.238 173 D C 0.017 176.400 176.300 0.138 0.000 1.180 173 D CA 0.036 54.116 54.000 0.133 0.000 0.895 173 D CB 0.587 41.433 40.800 0.076 0.000 1.192 173 D HN 0.647 nan 8.370 nan 0.000 0.438 174 A N 1.776 124.698 122.820 0.171 0.000 2.409 174 A HA 0.548 4.868 4.320 0.000 0.000 0.300 174 A C -0.516 177.108 177.584 0.067 0.000 1.273 174 A CA -0.560 51.574 52.037 0.161 0.000 0.774 174 A CB 0.069 19.269 19.000 0.334 0.000 1.144 174 A HN 0.432 nan 8.150 nan 0.000 0.472 175 I N 4.323 124.902 120.570 0.015 0.000 2.433 175 I HA 0.400 4.570 4.170 0.000 0.000 0.292 175 I C -2.175 173.917 176.117 -0.042 0.000 1.001 175 I CA -2.410 58.878 61.300 -0.020 0.000 1.119 175 I CB 2.814 40.803 38.000 -0.018 0.000 1.289 175 I HN 0.413 nan 8.210 nan 0.000 0.438 176 P HA 0.131 nan 4.420 nan 0.000 0.271 176 P C 0.644 177.912 177.300 -0.054 0.000 1.216 176 P CA 0.396 63.456 63.100 -0.067 0.000 0.771 176 P CB 1.129 32.784 31.700 -0.075 0.000 0.864 177 G N 1.746 110.514 108.800 -0.053 0.000 2.175 177 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 177 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 177 G C 0.194 175.070 174.900 -0.041 0.000 0.982 177 G CA 0.023 45.097 45.100 -0.043 0.000 0.641 177 G HN 0.812 nan 8.290 nan 0.000 0.527 178 R N -0.705 119.769 120.500 -0.044 0.000 2.771 178 R HA 0.736 5.076 4.340 0.000 0.000 0.274 178 R C -1.778 174.494 176.300 -0.046 0.000 0.987 178 R CA -1.041 55.035 56.100 -0.039 0.000 0.908 178 R CB 1.315 31.596 30.300 -0.032 0.000 1.213 178 R HN 0.409 nan 8.270 nan 0.000 0.468 179 L N 3.683 124.878 121.223 -0.047 0.000 2.401 179 L HA 0.476 4.816 4.340 0.000 0.000 0.263 179 L C -1.515 175.320 176.870 -0.058 0.000 1.004 179 L CA -0.434 54.369 54.840 -0.060 0.000 0.881 179 L CB 1.169 43.191 42.059 -0.062 0.000 1.219 179 L HN 0.557 nan 8.230 nan 0.000 0.441 180 N N 3.151 121.816 118.700 -0.058 0.000 2.509 180 N HA 0.343 5.083 4.740 0.000 0.000 0.287 180 N C -0.988 174.480 175.510 -0.070 0.000 1.121 180 N CA -0.247 52.773 53.050 -0.051 0.000 0.977 180 N CB 1.694 40.163 38.487 -0.029 0.000 1.167 180 N HN 0.656 nan 8.380 nan 0.000 0.476 181 Q N 0.342 120.105 119.800 -0.061 0.000 2.345 181 Q HA 0.564 4.904 4.340 0.000 0.000 0.268 181 Q C -1.175 174.789 176.000 -0.061 0.000 1.054 181 Q CA -0.519 55.240 55.803 -0.074 0.000 0.835 181 Q CB 1.545 30.245 28.738 -0.064 0.000 1.339 181 Q HN 0.559 nan 8.270 nan 0.000 0.447 182 T N 0.884 115.395 114.554 -0.071 0.000 2.843 182 T HA 0.598 4.948 4.350 0.000 0.000 0.302 182 T C -1.262 173.407 174.700 -0.051 0.000 1.232 182 T CA -0.240 61.833 62.100 -0.044 0.000 1.009 182 T CB 1.711 70.573 68.868 -0.009 0.000 1.254 182 T HN 0.780 nan 8.240 nan 0.000 0.504 183 T N 1.079 115.611 114.554 -0.036 0.000 2.932 183 T HA 0.814 5.164 4.350 0.000 0.000 0.289 183 T C -0.860 173.825 174.700 -0.026 0.000 1.039 183 T CA -0.885 61.191 62.100 -0.040 0.000 1.024 183 T CB 1.530 70.374 68.868 -0.039 0.000 1.090 183 T HN 0.687 nan 8.240 nan 0.000 0.496 184 L N 1.936 123.140 121.223 -0.031 0.000 2.464 184 L HA 0.770 5.110 4.340 0.000 0.000 0.266 184 L C -1.603 175.238 176.870 -0.049 0.000 0.965 184 L CA -0.918 53.907 54.840 -0.024 0.000 0.833 184 L CB 2.082 44.147 42.059 0.010 0.000 1.296 184 L HN 0.760 nan 8.230 nan 0.000 0.405 185 M N 4.392 123.953 119.600 -0.065 0.000 2.182 185 M HA 0.269 4.749 4.480 0.000 0.000 0.266 185 M C -1.488 174.751 176.300 -0.101 0.000 0.989 185 M CA -0.031 55.227 55.300 -0.072 0.000 1.003 185 M CB 1.815 34.381 32.600 -0.056 0.000 1.812 185 M HN 0.636 nan 8.290 nan 0.000 0.472 186 S N 1.727 117.357 115.700 -0.117 0.000 2.475 186 S HA 0.401 4.871 4.470 0.000 0.000 0.281 186 S C 0.875 175.412 174.600 -0.104 0.000 1.198 186 S CA -0.253 57.846 58.200 -0.168 0.000 1.063 186 S CB 0.848 63.924 63.200 -0.208 0.000 0.972 186 S HN 0.716 nan 8.310 nan 0.000 0.486 187 S N 4.408 120.047 115.700 -0.101 0.000 2.555 187 S HA 0.155 4.625 4.470 0.000 0.000 0.230 187 S C 0.553 175.139 174.600 -0.024 0.000 0.978 187 S CA 0.523 58.693 58.200 -0.051 0.000 0.934 187 S CB -0.063 63.113 63.200 -0.040 0.000 0.766 187 S HN 0.641 nan 8.310 nan 0.000 0.533 188 R N 0.674 121.159 120.500 -0.025 0.000 2.740 188 R HA 0.383 4.723 4.340 0.000 0.000 0.273 188 R C -3.108 173.259 176.300 0.112 0.000 0.998 188 R CA -2.060 54.070 56.100 0.051 0.000 0.900 188 R CB 1.521 31.879 30.300 0.096 0.000 1.223 188 R HN 0.015 nan 8.270 nan 0.000 0.466 189 P HA 0.372 nan 4.420 nan 0.000 0.276 189 P C -0.105 177.296 177.300 0.168 0.000 1.261 189 P CA 0.105 63.265 63.100 0.101 0.000 0.800 189 P CB 1.228 32.937 31.700 0.015 0.000 1.066 190 G N -0.695 108.142 108.800 0.061 0.000 2.340 190 G HA2 0.188 4.148 3.960 0.000 0.000 0.282 190 G HA3 0.188 4.148 3.960 0.000 0.000 0.282 190 G C -2.029 172.613 174.900 -0.430 0.000 1.312 190 G CA -0.826 44.160 45.100 -0.190 0.000 0.942 190 G HN 0.490 nan 8.290 nan 0.000 0.495 191 L N 0.193 120.996 121.223 -0.701 0.000 2.333 191 L HA 0.675 5.015 4.340 0.000 0.000 0.280 191 L C -1.168 175.153 176.870 -0.916 0.000 1.004 191 L CA -0.757 53.713 54.840 -0.616 0.000 0.820 191 L CB 1.754 43.612 42.059 -0.335 0.000 1.247 191 L HN 0.570 nan 8.230 nan 0.000 0.416 192 Y N 1.870 122.024 120.300 -0.244 0.000 2.361 192 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 192 Y C -0.722 175.030 175.900 -0.247 0.000 0.965 192 Y CA -0.638 57.394 58.100 -0.115 0.000 1.091 192 Y CB 1.797 40.199 38.460 -0.097 0.000 1.182 192 Y HN 0.324 nan 8.280 nan 0.000 0.450 193 Y N 1.116 121.426 120.300 0.015 0.000 2.420 193 Y HA 0.811 5.361 4.550 0.000 0.000 0.334 193 Y C 0.622 176.468 175.900 -0.091 0.000 1.094 193 Y CA -0.758 57.315 58.100 -0.044 0.000 1.126 193 Y CB 2.348 40.790 38.460 -0.030 0.000 1.217 193 Y HN 0.713 nan 8.280 nan 0.000 0.462 194 G N 1.102 109.901 108.800 -0.003 0.000 2.649 194 G HA2 0.630 4.590 3.960 0.000 0.000 0.290 194 G HA3 0.630 4.590 3.960 0.000 0.000 0.290 194 G C -2.019 172.838 174.900 -0.072 0.000 1.426 194 G CA -0.921 44.118 45.100 -0.102 0.000 0.794 194 G HN 0.454 nan 8.290 nan 0.000 0.483 195 Q N -1.079 118.681 119.800 -0.066 0.000 2.421 195 Q HA 0.411 4.751 4.340 0.000 0.000 0.280 195 Q C -0.776 175.279 176.000 0.092 0.000 1.085 195 Q CA -0.743 55.077 55.803 0.028 0.000 0.807 195 Q CB 3.020 31.757 28.738 -0.002 0.000 1.405 195 Q HN 0.726 nan 8.270 nan 0.000 0.419 196 C N 1.048 120.503 119.300 0.260 0.000 2.538 196 C HA 0.084 4.544 4.460 0.000 0.000 0.408 196 C C 0.880 176.041 174.990 0.285 0.000 1.421 196 C CA 0.606 59.875 59.018 0.418 0.000 1.642 196 C CB -0.581 27.451 27.740 0.487 0.000 2.553 196 C HN 0.797 nan 8.230 nan 0.000 0.604 197 S N 2.680 118.594 115.700 0.358 0.000 2.754 197 S HA 0.247 4.717 4.470 0.000 0.000 0.247 197 S C -0.560 174.200 174.600 0.267 0.000 1.031 197 S CA -0.072 58.289 58.200 0.269 0.000 1.014 197 S CB -0.116 63.178 63.200 0.157 0.000 0.918 197 S HN 0.861 nan 8.310 nan 0.000 0.519 198 E N 1.525 121.908 120.200 0.305 0.000 2.287 198 E HA 0.330 4.680 4.350 0.000 0.000 0.274 198 E C -0.711 175.730 176.600 -0.265 0.000 0.896 198 E CA -0.490 55.934 56.400 0.039 0.000 0.788 198 E CB 0.877 30.592 29.700 0.025 0.000 1.244 198 E HN 0.275 nan 8.360 nan 0.000 0.408 199 I N 4.797 125.021 120.570 -0.577 0.000 2.919 199 I HA -0.120 4.050 4.170 0.000 0.000 0.299 199 I C 0.234 176.069 176.117 -0.470 0.000 1.221 199 I CA 0.696 61.415 61.300 -0.969 0.000 1.424 199 I CB 0.088 37.789 38.000 -0.499 0.000 1.358 199 I HN 0.827 nan 8.210 nan 0.000 0.551 200 C N 4.912 124.030 119.300 -0.303 0.000 3.486 200 C HA 0.799 5.259 4.460 0.000 0.000 0.264 200 C C 0.582 175.729 174.990 0.263 0.000 1.756 200 C CA -0.062 58.888 59.018 -0.113 0.000 1.764 200 C CB -1.158 26.453 27.740 -0.215 0.000 3.238 200 C HN 1.268 nan 8.230 nan 0.000 0.524 201 G N 1.397 110.331 108.800 0.222 0.000 2.384 201 G HA2 0.031 3.991 3.960 0.000 0.000 0.204 201 G HA3 0.031 3.991 3.960 0.000 0.000 0.204 201 G C 0.556 175.544 174.900 0.147 0.000 1.237 201 G CA 0.011 45.309 45.100 0.330 0.000 1.060 201 G HN 0.346 nan 8.290 nan 0.000 0.514 202 S N 0.402 116.081 115.700 -0.035 0.000 2.392 202 S HA -0.145 4.325 4.470 0.000 0.000 0.232 202 S C 1.541 175.860 174.600 -0.469 0.000 1.041 202 S CA 2.026 60.044 58.200 -0.303 0.000 1.026 202 S CB -0.220 62.684 63.200 -0.493 0.000 0.845 202 S HN 0.589 nan 8.310 nan 0.000 0.465 203 N N -0.219 117.801 118.700 -1.134 0.000 2.282 203 N HA 0.163 4.903 4.740 0.000 0.000 0.240 203 N C 0.724 176.059 175.510 -0.291 0.000 1.182 203 N CA -0.041 52.614 53.050 -0.657 0.000 0.874 203 N CB 0.080 38.132 38.487 -0.726 0.000 1.126 203 N HN 0.444 nan 8.380 nan 0.000 0.516 204 H N 0.925 119.849 119.070 -0.244 0.000 2.325 204 H HA -0.093 4.463 4.556 0.000 0.000 0.293 204 H C 1.271 176.509 175.328 -0.151 0.000 1.106 204 H CA 2.277 58.311 56.048 -0.024 0.000 1.247 204 H CB 0.018 29.776 29.762 -0.007 0.000 1.359 204 H HN 0.022 nan 8.280 nan 0.000 0.488 205 S N -0.856 114.469 115.700 -0.625 0.000 2.507 205 S HA -0.031 4.439 4.470 0.000 0.000 0.235 205 S C 0.205 174.310 174.600 -0.826 0.000 0.988 205 S CA 0.846 58.471 58.200 -0.957 0.000 0.944 205 S CB -0.065 62.215 63.200 -1.534 0.000 0.762 205 S HN 0.452 nan 8.310 nan 0.000 0.526 206 F N 1.464 121.416 119.950 0.003 0.000 2.761 206 F HA 0.427 4.954 4.527 0.000 0.000 0.367 206 F C 0.077 175.969 175.800 0.155 0.000 1.386 206 F CA -0.654 57.386 58.000 0.066 0.000 1.177 206 F CB 0.076 39.095 39.000 0.033 0.000 1.092 206 F HN 0.053 nan 8.300 nan 0.000 0.517 207 M N 0.711 120.478 119.600 0.278 0.000 2.073 207 M HA 0.487 4.967 4.480 0.000 0.000 0.218 207 M C -3.348 173.225 176.300 0.455 0.000 0.949 207 M CA -1.583 53.919 55.300 0.335 0.000 0.722 207 M CB 1.152 33.876 32.600 0.207 0.000 1.762 207 M HN -0.236 nan 8.290 nan 0.000 0.348 208 P HA 0.518 nan 4.420 nan 0.000 0.277 208 P C -0.826 176.653 177.300 0.299 0.000 1.271 208 P CA -0.192 63.093 63.100 0.309 0.000 0.795 208 P CB 1.600 33.454 31.700 0.257 0.000 1.101 209 I N -0.113 120.499 120.570 0.070 0.000 2.436 209 I HA 0.287 4.457 4.170 0.000 0.000 0.289 209 I C -0.582 175.469 176.117 -0.110 0.000 1.010 209 I CA -0.850 60.393 61.300 -0.094 0.000 1.098 209 I CB 2.090 39.758 38.000 -0.553 0.000 1.266 209 I HN -0.026 nan 8.210 nan 0.000 0.434 210 V N 7.123 126.975 119.914 -0.103 0.000 2.443 210 V HA 0.443 4.563 4.120 0.000 0.000 0.293 210 V C -0.183 175.773 176.094 -0.231 0.000 1.021 210 V CA -0.610 61.504 62.300 -0.310 0.000 0.848 210 V CB 1.641 33.250 31.823 -0.358 0.000 0.998 210 V HN 0.455 nan 8.190 nan 0.000 0.424 211 L N 3.983 125.067 121.223 -0.232 0.000 2.289 211 L HA 0.631 4.971 4.340 0.000 0.000 0.285 211 L C 0.116 176.907 176.870 -0.132 0.000 1.049 211 L CA -0.290 54.484 54.840 -0.110 0.000 0.804 211 L CB 1.681 43.743 42.059 0.005 0.000 1.195 211 L HN 0.718 nan 8.230 nan 0.000 0.428 212 E N 4.118 124.235 120.200 -0.138 0.000 2.145 212 E HA 0.362 4.712 4.350 0.000 0.000 0.262 212 E C -1.473 175.068 176.600 -0.098 0.000 0.883 212 E CA -0.693 55.614 56.400 -0.155 0.000 0.748 212 E CB 1.227 30.795 29.700 -0.220 0.000 1.140 212 E HN 0.401 nan 8.360 nan 0.000 0.417 213 L N 5.989 127.203 121.223 -0.015 0.000 2.272 213 L HA 0.504 4.844 4.340 0.000 0.000 0.289 213 L C -0.128 176.737 176.870 -0.008 0.000 1.032 213 L CA -0.650 54.201 54.840 0.017 0.000 0.810 213 L CB 0.835 42.964 42.059 0.117 0.000 1.205 213 L HN 0.540 nan 8.230 nan 0.000 0.422 214 V N 2.421 122.329 119.914 -0.010 0.000 3.206 214 V HA 0.695 4.815 4.120 0.000 0.000 0.305 214 V C -2.803 173.330 176.094 0.065 0.000 1.257 214 V CA -2.466 59.826 62.300 -0.013 0.000 1.057 214 V CB 2.096 33.899 31.823 -0.033 0.000 1.075 214 V HN 0.452 nan 8.190 nan 0.000 0.443 215 P HA 0.219 nan 4.420 nan 0.000 0.269 215 P C 0.795 178.245 177.300 0.250 0.000 1.215 215 P CA -0.144 63.061 63.100 0.174 0.000 0.780 215 P CB 0.675 32.524 31.700 0.248 0.000 0.898 216 L N 3.628 124.969 121.223 0.196 0.000 2.010 216 L HA -0.273 4.067 4.340 0.000 0.000 0.219 216 L C 1.890 178.927 176.870 0.279 0.000 1.077 216 L CA 2.144 57.129 54.840 0.240 0.000 0.773 216 L CB -0.758 41.400 42.059 0.166 0.000 0.892 216 L HN 0.258 nan 8.230 nan 0.000 0.436 217 K N -1.162 119.350 120.400 0.187 0.000 2.097 217 K HA -0.180 4.140 4.320 0.000 0.000 0.206 217 K C 2.150 178.777 176.600 0.045 0.000 1.049 217 K CA 1.861 58.190 56.287 0.070 0.000 0.933 217 K CB -0.572 31.911 32.500 -0.028 0.000 0.717 217 K HN 0.467 nan 8.250 nan 0.000 0.442 218 Y N -0.221 120.149 120.300 0.118 0.000 2.181 218 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 218 Y C 2.224 178.235 175.900 0.184 0.000 1.146 218 Y CA 1.303 59.477 58.100 0.123 0.000 1.164 218 Y CB -0.525 37.992 38.460 0.096 0.000 0.982 218 Y HN 0.014 nan 8.280 nan 0.000 0.515 219 F N 1.328 121.428 119.950 0.249 0.000 2.126 219 F HA -0.243 4.284 4.527 0.000 0.000 0.299 219 F C 2.004 177.972 175.800 0.279 0.000 1.096 219 F CA 1.916 60.059 58.000 0.238 0.000 1.255 219 F CB -0.409 38.695 39.000 0.174 0.000 0.997 219 F HN 0.058 nan 8.300 nan 0.000 0.479 220 E N 0.091 120.315 120.200 0.041 0.000 2.077 220 E HA -0.216 4.134 4.350 0.000 0.000 0.193 220 E C 2.147 178.665 176.600 -0.137 0.000 0.989 220 E CA 1.514 57.839 56.400 -0.124 0.000 0.800 220 E CB -0.137 29.566 29.700 0.004 0.000 0.746 220 E HN 0.451 nan 8.360 nan 0.000 0.452 221 K N -0.161 120.211 120.400 -0.047 0.000 2.103 221 K HA -0.155 4.165 4.320 0.000 0.000 0.204 221 K C 1.812 178.385 176.600 -0.045 0.000 1.052 221 K CA 1.082 57.335 56.287 -0.056 0.000 0.945 221 K CB -0.211 32.263 32.500 -0.043 0.000 0.722 221 K HN 0.212 nan 8.250 nan 0.000 0.443 222 W N 2.024 123.233 121.300 -0.152 0.000 2.335 222 W HA -0.242 4.418 4.660 0.000 0.000 0.311 222 W C 2.020 178.379 176.519 -0.267 0.000 1.213 222 W CA 1.937 59.180 57.345 -0.170 0.000 1.274 222 W CB -0.352 29.036 29.460 -0.120 0.000 1.148 222 W HN -0.108 nan 8.180 nan 0.000 0.498 223 S N 0.584 116.024 115.700 -0.433 0.000 2.356 223 S HA -0.212 4.258 4.470 0.000 0.000 0.223 223 S C 2.058 176.345 174.600 -0.523 0.000 1.032 223 S CA 1.702 59.473 58.200 -0.716 0.000 1.005 223 S CB -1.165 61.697 63.200 -0.564 0.000 0.867 223 S HN 0.448 nan 8.310 nan 0.000 0.449 224 A N 1.797 124.417 122.820 -0.333 0.000 1.908 224 A HA -0.135 4.185 4.320 0.000 0.000 0.218 224 A C 2.329 179.760 177.584 -0.255 0.000 1.181 224 A CA 2.121 54.018 52.037 -0.232 0.000 0.627 224 A CB -0.985 17.917 19.000 -0.163 0.000 0.818 224 A HN 0.640 nan 8.150 nan 0.000 0.445 225 S N -1.739 113.781 115.700 -0.300 0.000 2.515 225 S HA 0.019 4.489 4.470 0.000 0.000 0.231 225 S C 1.504 175.893 174.600 -0.352 0.000 0.987 225 S CA 1.158 59.195 58.200 -0.270 0.000 0.936 225 S CB -0.213 62.859 63.200 -0.214 0.000 0.766 225 S HN 0.325 nan 8.310 nan 0.000 0.528 226 M N 1.094 120.375 119.600 -0.530 0.000 2.495 226 M HA 0.432 4.912 4.480 0.000 0.000 0.237 226 M C 0.574 176.704 176.300 -0.284 0.000 1.131 226 M CA -0.100 54.893 55.300 -0.511 0.000 1.032 226 M CB -0.896 31.180 32.600 -0.874 0.000 1.513 226 M HN 0.356 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.088 121.223 -0.225 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.766 54.840 -0.124 0.000 0.813 227 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502