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 1jez_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIPDIKLSSG HLMPSIGFGC WKLANATAGE QVYQAIKAGY RLFDGAEDYG DATA SEQUENCE NEKEVGDGVK RAIDEGLVKR EEIFLTSKLW NNYHDPKNVE TALNKTLADL DATA SEQUENCE KVDYVDLFLI HFPIAFKFVP IEEKYPPGFY CGDGNNFVYE DVPILETWKA DATA SEQUENCE LEKLVAAGKI KSIGVSNFPG ALLLDLLRGA TIKPAVLQVE HHPYLQQPKL DATA SEQUENCE IEFAQKAGVT ITAYSXXXXX XXXXXXXXXX XXXXTLFAHD TIKAIAAKYN DATA SEQUENCE KTPAEVLLRW AAQRGIAVIP KSNLPERLVQ NRSFNTFDLT KEDFEEIAKL DATA SEQUENCE DIGLRFNDPW DWDNIPIFV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.504 174.600 -0.160 0.000 1.055 4 S CA 0.000 58.129 58.200 -0.118 0.000 1.107 4 S CB 0.000 63.126 63.200 -0.123 0.000 0.593 5 I N 4.079 124.555 120.570 -0.156 0.000 2.291 5 I HA 0.347 4.517 4.170 -0.001 0.000 0.292 5 I C -2.459 173.582 176.117 -0.127 0.000 1.064 5 I CA -1.930 59.264 61.300 -0.176 0.000 1.269 5 I CB 1.126 39.018 38.000 -0.180 0.000 1.418 5 I HN 0.174 nan 8.210 nan 0.000 0.485 6 P HA 0.076 nan 4.420 nan 0.000 0.268 6 P C -1.014 176.238 177.300 -0.079 0.000 1.205 6 P CA -0.053 62.992 63.100 -0.092 0.000 0.771 6 P CB 0.569 32.214 31.700 -0.092 0.000 0.858 7 D N 1.982 122.346 120.400 -0.060 0.000 2.198 7 D HA 0.386 5.026 4.640 -0.001 0.000 0.247 7 D C 0.104 176.373 176.300 -0.051 0.000 1.010 7 D CA -0.148 53.819 54.000 -0.055 0.000 0.880 7 D CB 1.657 42.441 40.800 -0.026 0.000 1.209 7 D HN 0.195 nan 8.370 nan 0.000 0.451 8 I N 1.136 121.671 120.570 -0.059 0.000 2.378 8 I HA 0.187 4.357 4.170 -0.001 0.000 0.291 8 I C 0.388 176.490 176.117 -0.025 0.000 0.992 8 I CA -0.771 60.499 61.300 -0.050 0.000 1.154 8 I CB 1.692 39.652 38.000 -0.067 0.000 1.315 8 I HN -0.026 nan 8.210 nan 0.000 0.448 9 K N 7.262 127.653 120.400 -0.014 0.000 2.276 9 K HA 0.469 4.789 4.320 -0.001 0.000 0.285 9 K C -0.645 175.962 176.600 0.012 0.000 1.062 9 K CA -0.487 55.806 56.287 0.009 0.000 0.918 9 K CB 0.704 33.203 32.500 -0.002 0.000 1.055 9 K HN 0.551 nan 8.250 nan 0.000 0.477 10 L N 2.784 124.038 121.223 0.051 0.000 2.466 10 L HA 0.050 4.390 4.340 -0.001 0.000 0.257 10 L C 1.747 178.640 176.870 0.038 0.000 1.189 10 L CA -0.280 54.596 54.840 0.060 0.000 0.813 10 L CB 1.134 43.275 42.059 0.136 0.000 1.118 10 L HN 0.832 nan 8.230 nan 0.000 0.471 11 S N -1.394 114.326 115.700 0.033 0.000 2.469 11 S HA -0.147 4.323 4.470 -0.001 0.000 0.238 11 S C 1.603 176.216 174.600 0.023 0.000 0.998 11 S CA 0.869 59.080 58.200 0.017 0.000 0.957 11 S CB -0.445 62.765 63.200 0.017 0.000 0.764 11 S HN 0.798 nan 8.310 nan 0.000 0.514 12 S N 0.385 116.117 115.700 0.055 0.000 2.527 12 S HA 0.425 4.894 4.470 -0.001 0.000 0.222 12 S C 1.712 176.243 174.600 -0.115 0.000 0.985 12 S CA 0.484 58.709 58.200 0.042 0.000 0.921 12 S CB -0.544 62.772 63.200 0.194 0.000 0.772 12 S HN 1.327 nan 8.310 nan 0.000 0.529 13 G N 0.768 109.508 108.800 -0.099 0.000 2.194 13 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.236 13 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.236 13 G C -0.036 174.741 174.900 -0.204 0.000 0.987 13 G CA 0.067 45.061 45.100 -0.176 0.000 0.635 13 G HN 0.643 nan 8.290 nan 0.000 0.520 14 H N 0.164 119.273 119.070 0.064 0.000 2.511 14 H HA 0.537 5.092 4.556 -0.001 0.000 0.346 14 H C 0.807 176.214 175.328 0.132 0.000 1.128 14 H CA -0.191 55.918 56.048 0.102 0.000 1.342 14 H CB 1.177 31.020 29.762 0.134 0.000 1.470 14 H HN 0.182 nan 8.280 nan 0.000 0.546 15 L N 2.942 124.319 121.223 0.257 0.000 2.371 15 L HA 0.307 4.647 4.340 -0.001 0.000 0.272 15 L C 0.463 177.450 176.870 0.195 0.000 1.124 15 L CA -0.072 54.866 54.840 0.163 0.000 0.816 15 L CB 0.736 42.863 42.059 0.112 0.000 1.129 15 L HN 0.385 nan 8.230 nan 0.000 0.448 16 M N 4.796 124.389 119.600 -0.012 0.000 2.263 16 M HA 0.458 4.937 4.480 -0.001 0.000 0.295 16 M C -2.629 173.496 176.300 -0.293 0.000 1.028 16 M CA -1.699 53.379 55.300 -0.370 0.000 0.921 16 M CB 2.680 34.947 32.600 -0.555 0.000 1.601 16 M HN 0.154 nan 8.290 nan 0.000 0.440 17 P HA 0.036 nan 4.420 nan 0.000 0.264 17 P C 0.056 177.255 177.300 -0.168 0.000 1.193 17 P CA 0.176 63.171 63.100 -0.175 0.000 0.763 17 P CB 0.688 32.306 31.700 -0.136 0.000 0.810 18 S N 2.849 118.482 115.700 -0.111 0.000 2.555 18 S HA 0.047 4.517 4.470 -0.001 0.000 0.230 18 S C 0.591 175.183 174.600 -0.014 0.000 0.978 18 S CA 0.498 58.657 58.200 -0.068 0.000 0.934 18 S CB -0.629 62.540 63.200 -0.052 0.000 0.766 18 S HN 0.348 nan 8.310 nan 0.000 0.533 19 I N 0.895 121.446 120.570 -0.032 0.000 2.512 19 I HA 0.627 4.797 4.170 -0.001 0.000 0.287 19 I C 0.253 176.384 176.117 0.023 0.000 1.069 19 I CA -0.776 60.546 61.300 0.037 0.000 1.056 19 I CB 2.025 40.029 38.000 0.007 0.000 1.229 19 I HN 0.184 nan 8.210 nan 0.000 0.429 20 G N 4.051 112.918 108.800 0.111 0.000 2.816 20 G HA2 0.659 4.618 3.960 -0.001 0.000 0.288 20 G HA3 0.659 4.618 3.960 -0.001 0.000 0.288 20 G C -1.911 173.164 174.900 0.291 0.000 1.334 20 G CA -0.558 44.623 45.100 0.135 0.000 0.978 20 G HN 0.346 nan 8.290 nan 0.000 0.493 21 F N 1.314 121.250 119.950 -0.022 0.000 2.388 21 F HA 0.593 5.120 4.527 -0.001 0.000 0.358 21 F C 0.718 176.556 175.800 0.064 0.000 1.122 21 F CA -0.770 57.179 58.000 -0.085 0.000 1.056 21 F CB 1.138 39.912 39.000 -0.376 0.000 1.155 21 F HN 0.558 nan 8.300 nan 0.000 0.461 22 G N 4.498 113.124 108.800 -0.290 0.000 2.378 22 G HA2 0.194 4.153 3.960 -0.001 0.000 0.255 22 G HA3 0.194 4.153 3.960 -0.001 0.000 0.255 22 G C 0.107 174.938 174.900 -0.114 0.000 1.270 22 G CA -0.474 44.569 45.100 -0.096 0.000 0.876 22 G HN 0.973 nan 8.290 nan 0.000 0.521 23 C N 2.355 121.760 119.300 0.176 0.000 2.926 23 C HA 0.155 4.615 4.460 -0.001 0.000 0.272 23 C C 0.965 175.937 174.990 -0.030 0.000 1.249 23 C CA -1.291 57.852 59.018 0.208 0.000 1.691 23 C CB -1.379 26.610 27.740 0.415 0.000 1.983 23 C HN 0.771 nan 8.230 nan 0.000 0.615 24 W N 2.976 123.977 121.300 -0.499 0.000 2.385 24 W HA 0.177 4.837 4.660 -0.001 0.000 0.336 24 W C 0.761 177.003 176.519 -0.461 0.000 1.351 24 W CA 0.447 57.179 57.345 -1.022 0.000 1.295 24 W CB 0.311 29.279 29.460 -0.819 0.000 1.239 24 W HN 0.208 nan 8.180 nan 0.000 0.565 25 K N 3.327 123.083 120.400 -1.074 0.000 3.209 25 K HA -0.253 4.067 4.320 -0.001 0.000 0.289 25 K C -0.506 175.842 176.600 -0.421 0.000 1.191 25 K CA 0.647 56.411 56.287 -0.873 0.000 0.851 25 K CB -2.135 29.597 32.500 -1.281 0.000 1.242 25 K HN 0.498 nan 8.250 nan 0.000 0.480 26 L N 1.289 122.363 121.223 -0.249 0.000 2.315 26 L HA 0.295 4.635 4.340 -0.001 0.000 0.283 26 L C 0.592 177.416 176.870 -0.077 0.000 1.089 26 L CA 0.199 54.984 54.840 -0.092 0.000 0.833 26 L CB 0.670 42.749 42.059 0.034 0.000 1.170 26 L HN 0.260 nan 8.230 nan 0.000 0.442 27 A N 4.126 126.903 122.820 -0.073 0.000 2.548 27 A HA 0.036 4.356 4.320 -0.001 0.000 0.247 27 A C 1.254 178.822 177.584 -0.026 0.000 1.067 27 A CA 0.080 52.081 52.037 -0.061 0.000 0.757 27 A CB -0.295 18.673 19.000 -0.053 0.000 0.996 27 A HN 0.906 nan 8.150 nan 0.000 0.504 28 N N 2.404 121.087 118.700 -0.027 0.000 2.132 28 N HA -0.231 4.509 4.740 -0.001 0.000 0.191 28 N C 1.837 177.345 175.510 -0.005 0.000 1.015 28 N CA 2.191 55.236 53.050 -0.008 0.000 0.864 28 N CB -0.271 38.209 38.487 -0.011 0.000 1.006 28 N HN 0.810 nan 8.380 nan 0.000 0.430 29 A N -0.451 122.362 122.820 -0.012 0.000 2.015 29 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 29 A C 2.102 179.684 177.584 -0.002 0.000 1.163 29 A CA 2.011 54.042 52.037 -0.010 0.000 0.646 29 A CB -0.636 18.356 19.000 -0.014 0.000 0.806 29 A HN 0.504 nan 8.150 nan 0.000 0.448 30 T N -4.884 109.673 114.554 0.005 0.000 3.003 30 T HA 0.503 4.852 4.350 -0.001 0.000 0.261 30 T C 1.747 176.470 174.700 0.038 0.000 1.003 30 T CA 0.915 63.026 62.100 0.019 0.000 0.917 30 T CB 0.032 68.913 68.868 0.023 0.000 1.084 30 T HN 0.477 nan 8.240 nan 0.000 0.522 31 A N 2.055 124.899 122.820 0.041 0.000 1.927 31 A HA 0.090 4.410 4.320 -0.001 0.000 0.220 31 A C 2.509 180.127 177.584 0.055 0.000 1.185 31 A CA 2.158 54.237 52.037 0.070 0.000 0.639 31 A CB -1.684 17.357 19.000 0.067 0.000 0.820 31 A HN 0.630 nan 8.150 nan 0.000 0.451 32 G N -0.851 107.964 108.800 0.025 0.000 2.480 32 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 32 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 32 G C 1.473 176.388 174.900 0.025 0.000 1.200 32 G CA 1.040 46.142 45.100 0.003 0.000 0.782 32 G HN 0.462 nan 8.290 nan 0.000 0.554 33 E N 0.633 120.854 120.200 0.035 0.000 2.058 33 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 33 E C 2.789 179.443 176.600 0.091 0.000 0.997 33 E CA 1.156 57.604 56.400 0.079 0.000 0.801 33 E CB -0.407 29.328 29.700 0.057 0.000 0.746 33 E HN 0.614 nan 8.360 nan 0.000 0.450 34 Q N 0.036 119.872 119.800 0.059 0.000 2.096 34 Q HA -0.122 4.218 4.340 -0.001 0.000 0.204 34 Q C 2.371 178.295 176.000 -0.127 0.000 0.982 34 Q CA 1.407 57.230 55.803 0.034 0.000 0.850 34 Q CB -0.128 28.702 28.738 0.153 0.000 0.901 34 Q HN 0.128 nan 8.270 nan 0.000 0.422 35 V N 0.227 120.088 119.914 -0.089 0.000 2.358 35 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 35 V C 1.966 177.944 176.094 -0.193 0.000 1.047 35 V CA 1.786 63.947 62.300 -0.231 0.000 1.035 35 V CB -0.682 31.003 31.823 -0.230 0.000 0.658 35 V HN 0.363 nan 8.190 nan 0.000 0.452 36 Y N 1.225 121.417 120.300 -0.179 0.000 2.097 36 Y HA -0.272 4.277 4.550 -0.000 0.000 0.282 36 Y C 2.676 178.528 175.900 -0.081 0.000 1.152 36 Y CA 1.925 59.953 58.100 -0.121 0.000 1.136 36 Y CB -0.377 38.034 38.460 -0.082 0.000 0.975 36 Y HN 0.202 nan 8.280 nan 0.000 0.498 37 Q N 0.296 119.986 119.800 -0.183 0.000 2.124 37 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 37 Q C 2.567 178.442 176.000 -0.209 0.000 0.977 37 Q CA 1.467 57.130 55.803 -0.233 0.000 0.850 37 Q CB -1.036 27.661 28.738 -0.068 0.000 0.901 37 Q HN 0.641 nan 8.270 nan 0.000 0.429 38 A N 0.824 123.484 122.820 -0.267 0.000 1.902 38 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 38 A C 2.170 179.784 177.584 0.049 0.000 1.181 38 A CA 1.177 53.033 52.037 -0.301 0.000 0.623 38 A CB -0.659 17.795 19.000 -0.910 0.000 0.818 38 A HN 0.338 nan 8.150 nan 0.000 0.443 39 I N -0.679 119.922 120.570 0.052 0.000 2.315 39 I HA -0.255 3.915 4.170 -0.001 0.000 0.248 39 I C 2.386 178.497 176.117 -0.011 0.000 1.117 39 I CA 1.448 62.821 61.300 0.122 0.000 1.404 39 I CB -0.285 37.735 38.000 0.033 0.000 1.071 39 I HN 0.315 nan 8.210 nan 0.000 0.419 40 K N 1.034 121.334 120.400 -0.167 0.000 2.097 40 K HA -0.036 4.284 4.320 -0.001 0.000 0.205 40 K C 1.999 178.574 176.600 -0.041 0.000 1.050 40 K CA 1.298 57.487 56.287 -0.162 0.000 0.938 40 K CB -0.179 32.147 32.500 -0.290 0.000 0.718 40 K HN 0.250 nan 8.250 nan 0.000 0.442 41 A N 0.542 123.372 122.820 0.017 0.000 2.239 41 A HA 0.117 4.437 4.320 -0.001 0.000 0.209 41 A C 1.356 179.012 177.584 0.121 0.000 1.171 41 A CA 1.026 53.124 52.037 0.101 0.000 0.768 41 A CB -0.547 18.565 19.000 0.187 0.000 0.790 41 A HN 0.471 nan 8.150 nan 0.000 0.478 42 G N -2.790 106.064 108.800 0.090 0.000 2.176 42 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.232 42 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.232 42 G C -0.015 174.882 174.900 -0.005 0.000 0.986 42 G CA 0.090 45.204 45.100 0.022 0.000 0.643 42 G HN 0.385 nan 8.290 nan 0.000 0.522 43 Y N 0.408 120.706 120.300 -0.004 0.000 2.411 43 Y HA 0.562 5.112 4.550 -0.001 0.000 0.333 43 Y C 1.793 177.686 175.900 -0.011 0.000 1.186 43 Y CA -0.001 58.060 58.100 -0.065 0.000 1.381 43 Y CB 0.720 39.077 38.460 -0.171 0.000 1.273 43 Y HN 0.006 nan 8.280 nan 0.000 0.546 44 R N 1.485 122.001 120.500 0.027 0.000 2.383 44 R HA 0.218 4.558 4.340 -0.001 0.000 0.205 44 R C -0.462 175.932 176.300 0.157 0.000 0.875 44 R CA -0.133 56.064 56.100 0.161 0.000 1.039 44 R CB 0.117 30.486 30.300 0.114 0.000 1.267 44 R HN 0.615 nan 8.270 nan 0.000 0.635 45 L N 1.419 122.598 121.223 -0.074 0.000 2.307 45 L HA 0.480 4.819 4.340 -0.001 0.000 0.282 45 L C -1.317 175.372 176.870 -0.301 0.000 1.051 45 L CA -0.491 54.362 54.840 0.023 0.000 0.804 45 L CB 0.657 42.699 42.059 -0.029 0.000 1.197 45 L HN -0.197 nan 8.230 nan 0.000 0.431 46 F N 2.779 122.930 119.950 0.335 0.000 2.499 46 F HA 0.259 4.786 4.527 -0.000 0.000 0.333 46 F C -0.269 175.723 175.800 0.322 0.000 1.138 46 F CA -0.847 57.356 58.000 0.339 0.000 0.945 46 F CB 1.485 40.657 39.000 0.287 0.000 1.181 46 F HN 0.428 nan 8.300 nan 0.000 0.435 47 D N 2.535 123.171 120.400 0.395 0.000 2.411 47 D HA 0.515 5.155 4.640 -0.001 0.000 0.225 47 D C 0.249 176.810 176.300 0.435 0.000 1.156 47 D CA 0.136 54.346 54.000 0.349 0.000 0.874 47 D CB 0.544 41.505 40.800 0.268 0.000 1.034 47 D HN 0.681 nan 8.370 nan 0.000 0.502 48 G N 1.858 110.881 108.800 0.372 0.000 3.016 48 G HA2 0.863 4.823 3.960 -0.001 0.000 0.270 48 G HA3 0.863 4.823 3.960 -0.001 0.000 0.270 48 G C -1.220 173.663 174.900 -0.028 0.000 1.352 48 G CA -0.503 44.817 45.100 0.368 0.000 1.060 48 G HN 0.716 nan 8.290 nan 0.000 0.538 49 A N -1.590 121.072 122.820 -0.262 0.000 2.590 49 A HA 0.586 4.906 4.320 -0.001 0.000 0.294 49 A C 0.278 177.768 177.584 -0.157 0.000 1.046 49 A CA -0.174 51.588 52.037 -0.458 0.000 0.684 49 A CB 0.615 18.854 19.000 -1.269 0.000 1.279 49 A HN 0.564 nan 8.150 nan 0.000 0.415 50 E N 0.264 120.518 120.200 0.090 0.000 2.077 50 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 50 E C 0.919 177.498 176.600 -0.035 0.000 0.989 50 E CA 1.765 58.292 56.400 0.212 0.000 0.800 50 E CB 0.027 30.011 29.700 0.473 0.000 0.746 50 E HN 0.798 nan 8.360 nan 0.000 0.452 51 D N -0.630 119.701 120.400 -0.117 0.000 2.263 51 D HA -0.165 4.474 4.640 -0.001 0.000 0.208 51 D C 1.065 177.319 176.300 -0.076 0.000 0.971 51 D CA 0.743 54.514 54.000 -0.381 0.000 0.867 51 D CB 0.062 40.475 40.800 -0.646 0.000 0.929 51 D HN 0.184 nan 8.370 nan 0.000 0.492 52 Y N -0.107 120.189 120.300 -0.007 0.000 2.571 52 Y HA 0.184 4.734 4.550 -0.000 0.000 0.294 52 Y C 2.262 178.122 175.900 -0.066 0.000 1.141 52 Y CA 0.595 58.695 58.100 0.001 0.000 1.308 52 Y CB -0.824 37.699 38.460 0.104 0.000 1.002 52 Y HN 0.063 nan 8.280 nan 0.000 0.551 53 G N 1.394 110.229 108.800 0.059 0.000 2.203 53 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.263 53 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.263 53 G C 0.420 175.365 174.900 0.075 0.000 1.012 53 G CA 0.793 45.897 45.100 0.008 0.000 0.749 53 G HN 0.556 nan 8.290 nan 0.000 0.512 54 N N -1.120 117.659 118.700 0.130 0.000 2.232 54 N HA 0.130 4.870 4.740 -0.001 0.000 0.240 54 N C 0.923 176.512 175.510 0.132 0.000 1.307 54 N CA 0.385 53.502 53.050 0.113 0.000 0.859 54 N CB 0.052 38.596 38.487 0.094 0.000 1.260 54 N HN 0.386 nan 8.380 nan 0.000 0.501 55 E N 0.727 121.021 120.200 0.157 0.000 2.160 55 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 55 E C 1.348 177.999 176.600 0.084 0.000 0.991 55 E CA 0.742 57.226 56.400 0.138 0.000 0.810 55 E CB 0.157 29.952 29.700 0.158 0.000 0.742 55 E HN 0.264 nan 8.360 nan 0.000 0.466 56 K N 1.645 122.090 120.400 0.074 0.000 2.026 56 K HA -0.206 4.114 4.320 -0.001 0.000 0.208 56 K C 1.699 178.311 176.600 0.019 0.000 1.048 56 K CA 1.584 57.891 56.287 0.035 0.000 0.929 56 K CB 0.038 32.558 32.500 0.033 0.000 0.713 56 K HN -0.010 nan 8.250 nan 0.000 0.439 57 E N 0.334 120.552 120.200 0.030 0.000 2.150 57 E HA -0.085 4.265 4.350 -0.001 0.000 0.193 57 E C 2.001 178.607 176.600 0.011 0.000 0.985 57 E CA 0.822 57.232 56.400 0.017 0.000 0.814 57 E CB -0.150 29.566 29.700 0.027 0.000 0.752 57 E HN 0.052 nan 8.360 nan 0.000 0.466 58 V N 0.433 120.368 119.914 0.035 0.000 2.427 58 V HA -0.172 3.948 4.120 -0.001 0.000 0.248 58 V C 2.214 178.278 176.094 -0.050 0.000 1.051 58 V CA 1.960 64.268 62.300 0.013 0.000 1.048 58 V CB -0.974 30.901 31.823 0.086 0.000 0.666 58 V HN 0.440 nan 8.190 nan 0.000 0.456 59 G N -0.477 108.306 108.800 -0.028 0.000 2.422 59 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 59 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 59 G C 1.242 176.103 174.900 -0.065 0.000 1.146 59 G CA 0.967 46.035 45.100 -0.054 0.000 0.769 59 G HN 0.482 nan 8.290 nan 0.000 0.547 60 D N 0.819 121.189 120.400 -0.050 0.000 2.092 60 D HA -0.096 4.544 4.640 -0.001 0.000 0.193 60 D C 2.681 178.939 176.300 -0.069 0.000 0.994 60 D CA 1.459 55.425 54.000 -0.057 0.000 0.828 60 D CB -0.866 39.907 40.800 -0.046 0.000 0.963 60 D HN 0.290 nan 8.370 nan 0.000 0.450 61 G N 0.697 109.456 108.800 -0.068 0.000 2.446 61 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 61 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 61 G C 1.908 176.771 174.900 -0.063 0.000 1.168 61 G CA 0.970 46.039 45.100 -0.051 0.000 0.771 61 G HN 0.246 nan 8.290 nan 0.000 0.551 62 V N 0.864 120.690 119.914 -0.146 0.000 2.295 62 V HA -0.174 3.946 4.120 -0.001 0.000 0.246 62 V C 2.684 178.738 176.094 -0.066 0.000 1.049 62 V CA 2.329 64.541 62.300 -0.146 0.000 1.024 62 V CB -0.428 31.286 31.823 -0.181 0.000 0.648 62 V HN 0.464 nan 8.190 nan 0.000 0.447 63 K N 0.155 120.515 120.400 -0.067 0.000 2.063 63 K HA -0.243 4.077 4.320 -0.001 0.000 0.208 63 K C 2.390 178.967 176.600 -0.039 0.000 1.048 63 K CA 1.786 58.041 56.287 -0.053 0.000 0.928 63 K CB -0.173 32.291 32.500 -0.060 0.000 0.713 63 K HN 0.345 nan 8.250 nan 0.000 0.442 64 R N 0.155 120.625 120.500 -0.050 0.000 2.073 64 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 64 R C 2.171 178.492 176.300 0.035 0.000 1.134 64 R CA 1.438 57.492 56.100 -0.076 0.000 0.952 64 R CB -0.386 29.772 30.300 -0.236 0.000 0.850 64 R HN 0.267 nan 8.270 nan 0.000 0.433 65 A N 1.198 124.109 122.820 0.152 0.000 1.908 65 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 65 A C 2.180 179.818 177.584 0.091 0.000 1.181 65 A CA 1.643 53.800 52.037 0.201 0.000 0.627 65 A CB -0.541 18.538 19.000 0.133 0.000 0.818 65 A HN 0.401 nan 8.150 nan 0.000 0.445 66 I N -0.471 120.123 120.570 0.040 0.000 2.233 66 I HA -0.195 3.975 4.170 -0.001 0.000 0.243 66 I C 1.904 178.030 176.117 0.016 0.000 1.093 66 I CA 1.382 62.694 61.300 0.020 0.000 1.380 66 I CB -0.546 37.451 38.000 -0.004 0.000 1.067 66 I HN 0.250 nan 8.210 nan 0.000 0.413 67 D N 0.987 121.389 120.400 0.003 0.000 2.123 67 D HA -0.201 4.438 4.640 -0.001 0.000 0.196 67 D C 1.965 178.270 176.300 0.008 0.000 0.992 67 D CA 1.341 55.339 54.000 -0.005 0.000 0.833 67 D CB -0.229 40.557 40.800 -0.023 0.000 0.954 67 D HN 0.428 nan 8.370 nan 0.000 0.455 68 E N -0.450 119.766 120.200 0.026 0.000 2.418 68 E HA 0.058 4.408 4.350 -0.001 0.000 0.197 68 E C 1.167 177.795 176.600 0.046 0.000 1.026 68 E CA 0.499 56.924 56.400 0.043 0.000 0.862 68 E CB 0.142 29.895 29.700 0.088 0.000 0.799 68 E HN 0.334 nan 8.360 nan 0.000 0.518 69 G N 0.768 109.593 108.800 0.041 0.000 2.132 69 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.234 69 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.234 69 G C 0.780 175.704 174.900 0.041 0.000 0.989 69 G CA 0.291 45.412 45.100 0.035 0.000 0.676 69 G HN 0.235 nan 8.290 nan 0.000 0.522 70 L N -0.755 120.501 121.223 0.054 0.000 2.156 70 L HA 0.260 4.600 4.340 -0.001 0.000 0.208 70 L C 1.495 178.389 176.870 0.040 0.000 1.095 70 L CA 1.675 56.542 54.840 0.045 0.000 0.770 70 L CB -0.529 41.558 42.059 0.047 0.000 0.914 70 L HN 0.678 nan 8.230 nan 0.000 0.439 71 V N -4.712 115.229 119.914 0.045 0.000 3.258 71 V HA 0.440 4.559 4.120 -0.001 0.000 0.299 71 V C -1.119 175.001 176.094 0.043 0.000 1.376 71 V CA -1.310 61.019 62.300 0.049 0.000 1.063 71 V CB 2.179 34.041 31.823 0.066 0.000 1.103 71 V HN -0.052 nan 8.190 nan 0.000 0.451 72 K N 0.209 120.636 120.400 0.046 0.000 2.166 72 K HA 0.546 4.866 4.320 -0.001 0.000 0.245 72 K C 0.715 177.341 176.600 0.044 0.000 0.967 72 K CA -0.903 55.408 56.287 0.039 0.000 0.863 72 K CB 2.069 34.594 32.500 0.042 0.000 1.107 72 K HN 0.790 nan 8.250 nan 0.000 0.436 73 R N 1.696 122.212 120.500 0.026 0.000 2.133 73 R HA -0.209 4.131 4.340 -0.001 0.000 0.247 73 R C 0.745 177.079 176.300 0.056 0.000 1.151 73 R CA 2.010 58.115 56.100 0.008 0.000 0.971 73 R CB -0.184 30.095 30.300 -0.035 0.000 0.866 73 R HN 0.614 nan 8.270 nan 0.000 0.447 74 E N -0.020 120.233 120.200 0.088 0.000 2.516 74 E HA -0.072 4.277 4.350 -0.001 0.000 0.199 74 E C 0.975 177.644 176.600 0.116 0.000 1.069 74 E CA 0.938 57.409 56.400 0.119 0.000 0.876 74 E CB 0.150 29.914 29.700 0.106 0.000 0.843 74 E HN 0.553 nan 8.360 nan 0.000 0.530 75 E N -0.258 120.006 120.200 0.107 0.000 2.476 75 E HA 0.080 4.429 4.350 -0.001 0.000 0.199 75 E C -0.028 176.670 176.600 0.163 0.000 1.021 75 E CA -0.061 56.411 56.400 0.120 0.000 0.907 75 E CB 0.664 30.420 29.700 0.093 0.000 0.974 75 E HN 0.117 nan 8.360 nan 0.000 0.489 76 I N 0.978 121.649 120.570 0.169 0.000 2.412 76 I HA 0.230 4.400 4.170 -0.001 0.000 0.296 76 I C -0.598 175.678 176.117 0.265 0.000 0.987 76 I CA -0.721 60.722 61.300 0.239 0.000 1.180 76 I CB 0.943 39.049 38.000 0.178 0.000 1.340 76 I HN -0.092 nan 8.210 nan 0.000 0.455 77 F N 7.036 127.108 119.950 0.204 0.000 2.375 77 F HA 0.503 5.029 4.527 -0.000 0.000 0.361 77 F C -0.811 175.124 175.800 0.225 0.000 1.117 77 F CA -0.625 57.480 58.000 0.175 0.000 1.037 77 F CB 0.824 39.906 39.000 0.136 0.000 1.192 77 F HN 0.186 nan 8.300 nan 0.000 0.452 78 L N 6.048 127.338 121.223 0.112 0.000 2.287 78 L HA 0.476 4.816 4.340 -0.001 0.000 0.287 78 L C -0.118 176.863 176.870 0.184 0.000 1.022 78 L CA -0.447 54.514 54.840 0.202 0.000 0.814 78 L CB 1.639 43.734 42.059 0.061 0.000 1.217 78 L HN 0.506 nan 8.230 nan 0.000 0.420 79 T N 1.588 116.352 114.554 0.350 0.000 2.823 79 T HA 0.495 4.845 4.350 -0.001 0.000 0.279 79 T C -0.309 174.554 174.700 0.272 0.000 0.998 79 T CA -0.336 61.964 62.100 0.333 0.000 0.994 79 T CB 1.938 71.032 68.868 0.377 0.000 0.960 79 T HN 0.584 nan 8.240 nan 0.000 0.448 80 S N 2.040 117.918 115.700 0.295 0.000 2.697 80 S HA 0.755 5.224 4.470 -0.001 0.000 0.289 80 S C -1.753 172.963 174.600 0.192 0.000 1.149 80 S CA -0.892 57.483 58.200 0.293 0.000 0.850 80 S CB 1.120 64.572 63.200 0.420 0.000 1.151 80 S HN 0.622 nan 8.310 nan 0.000 0.491 81 K N 1.356 121.767 120.400 0.018 0.000 2.468 81 K HA 0.446 4.765 4.320 -0.001 0.000 0.252 81 K C -1.602 174.872 176.600 -0.210 0.000 0.932 81 K CA -0.773 55.335 56.287 -0.298 0.000 0.794 81 K CB 1.954 34.217 32.500 -0.395 0.000 1.241 81 K HN 0.439 nan 8.250 nan 0.000 0.428 82 L N 3.800 124.684 121.223 -0.566 0.000 2.433 82 L HA 0.171 4.511 4.340 -0.001 0.000 0.275 82 L C -0.226 176.891 176.870 0.411 0.000 1.128 82 L CA 0.063 54.876 54.840 -0.046 0.000 0.875 82 L CB 0.110 42.053 42.059 -0.193 0.000 1.171 82 L HN 0.648 nan 8.230 nan 0.000 0.463 83 W N 5.379 126.949 121.300 0.450 0.000 2.093 83 W HA 0.002 4.661 4.660 -0.001 0.000 0.352 83 W C 0.781 177.438 176.519 0.229 0.000 1.294 83 W CA -0.705 56.841 57.345 0.335 0.000 1.290 83 W CB 0.749 30.351 29.460 0.237 0.000 1.149 83 W HN 0.691 nan 8.180 nan 0.000 0.606 84 N N 2.458 120.496 118.700 -1.104 0.000 2.192 84 N HA -0.239 4.501 4.740 -0.001 0.000 0.188 84 N C 0.878 176.080 175.510 -0.513 0.000 1.013 84 N CA 1.778 54.212 53.050 -1.027 0.000 0.863 84 N CB -0.422 36.907 38.487 -1.931 0.000 0.990 84 N HN 0.450 nan 8.380 nan 0.000 0.430 85 N N -0.344 118.112 118.700 -0.406 0.000 2.494 85 N HA -0.060 4.680 4.740 -0.001 0.000 0.182 85 N C -0.063 175.511 175.510 0.107 0.000 1.076 85 N CA 0.501 53.460 53.050 -0.152 0.000 0.908 85 N CB -0.040 38.288 38.487 -0.265 0.000 0.967 85 N HN 0.379 nan 8.380 nan 0.000 0.449 86 Y N -0.981 119.600 120.300 0.469 0.000 2.756 86 Y HA 0.286 4.835 4.550 -0.001 0.000 0.300 86 Y C 1.082 177.208 175.900 0.376 0.000 1.113 86 Y CA -0.754 57.623 58.100 0.461 0.000 1.291 86 Y CB -0.933 37.804 38.460 0.461 0.000 1.175 86 Y HN 0.278 nan 8.280 nan 0.000 0.534 87 H N -0.871 118.356 119.070 0.262 0.000 2.470 87 H HA -0.067 4.489 4.556 -0.001 0.000 0.289 87 H C 0.292 175.721 175.328 0.169 0.000 1.033 87 H CA 0.477 56.642 56.048 0.194 0.000 1.331 87 H CB 0.462 30.306 29.762 0.135 0.000 1.414 87 H HN 0.228 nan 8.280 nan 0.000 0.545 88 D N 1.035 121.599 120.400 0.274 0.000 2.434 88 D HA -0.033 4.607 4.640 -0.001 0.000 0.252 88 D C -1.613 174.752 176.300 0.108 0.000 1.185 88 D CA -1.808 52.288 54.000 0.161 0.000 0.886 88 D CB 1.276 42.147 40.800 0.119 0.000 1.148 88 D HN 0.049 nan 8.370 nan 0.000 0.483 89 P HA -0.250 nan 4.420 nan 0.000 0.220 89 P C 1.053 178.366 177.300 0.022 0.000 1.155 89 P CA 2.174 65.307 63.100 0.055 0.000 0.880 89 P CB -0.023 31.706 31.700 0.048 0.000 0.790 90 K N -0.919 119.476 120.400 -0.007 0.000 2.442 90 K HA -0.073 4.246 4.320 -0.001 0.000 0.198 90 K C 1.053 177.590 176.600 -0.105 0.000 1.042 90 K CA 1.647 57.902 56.287 -0.052 0.000 0.958 90 K CB -0.671 31.789 32.500 -0.067 0.000 0.766 90 K HN 0.244 nan 8.250 nan 0.000 0.474 91 N N 0.146 118.789 118.700 -0.095 0.000 2.294 91 N HA 0.022 4.761 4.740 -0.001 0.000 0.186 91 N C 1.326 176.868 175.510 0.054 0.000 1.107 91 N CA -0.058 52.915 53.050 -0.129 0.000 0.884 91 N CB 0.612 38.959 38.487 -0.234 0.000 1.030 91 N HN -0.125 nan 8.380 nan 0.000 0.482 92 V N 1.853 121.831 119.914 0.107 0.000 2.252 92 V HA -0.303 3.817 4.120 -0.001 0.000 0.249 92 V C 2.331 178.489 176.094 0.107 0.000 1.056 92 V CA 2.007 64.406 62.300 0.165 0.000 1.022 92 V CB -0.454 31.450 31.823 0.134 0.000 0.641 92 V HN 0.395 nan 8.190 nan 0.000 0.445 93 E N -0.286 119.932 120.200 0.031 0.000 2.110 93 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 93 E C 2.158 178.735 176.600 -0.039 0.000 0.988 93 E CA 1.712 58.103 56.400 -0.016 0.000 0.804 93 E CB -0.174 29.507 29.700 -0.032 0.000 0.745 93 E HN 0.648 nan 8.360 nan 0.000 0.458 94 T N 0.424 114.954 114.554 -0.041 0.000 2.684 94 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 94 T C 1.848 176.487 174.700 -0.102 0.000 1.036 94 T CA 1.503 63.568 62.100 -0.058 0.000 1.148 94 T CB -0.388 68.456 68.868 -0.040 0.000 0.863 94 T HN 0.376 nan 8.240 nan 0.000 0.436 95 A N 1.063 123.803 122.820 -0.132 0.000 1.898 95 A HA 0.015 4.335 4.320 -0.001 0.000 0.216 95 A C 2.247 179.830 177.584 -0.001 0.000 1.181 95 A CA 1.238 53.164 52.037 -0.185 0.000 0.620 95 A CB -0.793 18.093 19.000 -0.191 0.000 0.819 95 A HN 0.403 nan 8.150 nan 0.000 0.442 96 L N 0.478 121.698 121.223 -0.005 0.000 2.046 96 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 96 L C 1.816 178.580 176.870 -0.177 0.000 1.077 96 L CA 2.282 57.000 54.840 -0.203 0.000 0.747 96 L CB -0.796 41.071 42.059 -0.320 0.000 0.896 96 L HN 0.325 nan 8.230 nan 0.000 0.432 97 N N -0.033 118.591 118.700 -0.126 0.000 2.120 97 N HA -0.216 4.524 4.740 -0.001 0.000 0.188 97 N C 1.822 177.264 175.510 -0.113 0.000 1.024 97 N CA 1.320 54.302 53.050 -0.113 0.000 0.852 97 N CB -0.329 38.105 38.487 -0.089 0.000 1.003 97 N HN 0.281 nan 8.380 nan 0.000 0.424 98 K N 0.765 121.089 120.400 -0.125 0.000 2.026 98 K HA 0.002 4.321 4.320 -0.001 0.000 0.208 98 K C 1.817 178.358 176.600 -0.098 0.000 1.048 98 K CA 1.547 57.735 56.287 -0.165 0.000 0.929 98 K CB -0.912 31.415 32.500 -0.289 0.000 0.713 98 K HN 0.052 nan 8.250 nan 0.000 0.439 99 T N 1.413 115.946 114.554 -0.034 0.000 2.708 99 T HA -0.085 4.265 4.350 -0.001 0.000 0.266 99 T C 1.747 176.420 174.700 -0.046 0.000 1.037 99 T CA 1.657 63.770 62.100 0.021 0.000 1.146 99 T CB -0.232 68.676 68.868 0.067 0.000 0.865 99 T HN 0.136 nan 8.240 nan 0.000 0.435 100 L N 0.637 121.797 121.223 -0.105 0.000 2.046 100 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 100 L C 2.999 179.814 176.870 -0.092 0.000 1.077 100 L CA 1.247 56.017 54.840 -0.117 0.000 0.747 100 L CB -0.605 41.372 42.059 -0.137 0.000 0.896 100 L HN 0.230 nan 8.230 nan 0.000 0.432 101 A N -0.505 122.264 122.820 -0.084 0.000 1.969 101 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 101 A C 1.889 179.437 177.584 -0.059 0.000 1.169 101 A CA 1.685 53.678 52.037 -0.073 0.000 0.635 101 A CB -0.366 18.588 19.000 -0.077 0.000 0.810 101 A HN 0.332 nan 8.150 nan 0.000 0.445 102 D N 0.127 120.499 120.400 -0.047 0.000 2.103 102 D HA -0.059 4.581 4.640 -0.001 0.000 0.199 102 D C 1.881 178.170 176.300 -0.018 0.000 0.978 102 D CA 0.925 54.913 54.000 -0.019 0.000 0.829 102 D CB -0.323 40.490 40.800 0.022 0.000 0.981 102 D HN 0.411 nan 8.370 nan 0.000 0.464 103 L N 0.062 121.271 121.223 -0.024 0.000 2.275 103 L HA -0.046 4.293 4.340 -0.001 0.000 0.215 103 L C 0.346 177.175 176.870 -0.070 0.000 1.119 103 L CA 0.529 55.347 54.840 -0.038 0.000 0.790 103 L CB -0.300 41.734 42.059 -0.041 0.000 0.919 103 L HN 0.052 nan 8.230 nan 0.000 0.443 104 K N -0.128 120.228 120.400 -0.075 0.000 3.162 104 K HA -0.135 4.184 4.320 -0.001 0.000 0.268 104 K C -0.741 175.792 176.600 -0.112 0.000 1.062 104 K CA 0.472 56.710 56.287 -0.082 0.000 0.769 104 K CB -1.922 30.537 32.500 -0.069 0.000 1.274 104 K HN 0.318 nan 8.250 nan 0.000 0.478 105 V N -4.158 115.670 119.914 -0.143 0.000 3.130 105 V HA 0.422 4.541 4.120 -0.001 0.000 0.310 105 V C 0.634 176.609 176.094 -0.199 0.000 1.158 105 V CA -0.909 61.263 62.300 -0.214 0.000 1.029 105 V CB 2.161 33.794 31.823 -0.317 0.000 1.057 105 V HN 0.035 nan 8.190 nan 0.000 0.436 106 D N 0.181 120.451 120.400 -0.217 0.000 2.323 106 D HA 0.158 4.797 4.640 -0.001 0.000 0.209 106 D C -0.091 176.196 176.300 -0.021 0.000 0.973 106 D CA 1.744 55.695 54.000 -0.082 0.000 0.874 106 D CB 0.306 41.122 40.800 0.028 0.000 0.930 106 D HN 0.795 nan 8.370 nan 0.000 0.521 107 Y N -1.556 118.674 120.300 -0.117 0.000 2.624 107 Y HA 0.456 5.006 4.550 -0.001 0.000 0.334 107 Y C -0.969 174.833 175.900 -0.164 0.000 1.155 107 Y CA -1.752 56.257 58.100 -0.151 0.000 1.046 107 Y CB 0.694 39.066 38.460 -0.147 0.000 1.316 107 Y HN -0.252 nan 8.280 nan 0.000 0.457 108 V N -1.091 118.811 119.914 -0.019 0.000 2.732 108 V HA 0.485 4.604 4.120 -0.001 0.000 0.310 108 V C 0.003 176.086 176.094 -0.018 0.000 1.053 108 V CA -0.526 61.728 62.300 -0.077 0.000 0.957 108 V CB 1.998 33.772 31.823 -0.082 0.000 1.018 108 V HN 0.985 nan 8.190 nan 0.000 0.452 109 D N 0.832 121.104 120.400 -0.214 0.000 2.194 109 D HA 0.109 4.749 4.640 -0.001 0.000 0.204 109 D C 0.067 176.146 176.300 -0.368 0.000 0.964 109 D CA 1.429 55.103 54.000 -0.543 0.000 0.846 109 D CB 0.726 40.644 40.800 -1.470 0.000 0.962 109 D HN 0.417 nan 8.370 nan 0.000 0.490 110 L N -0.067 121.099 121.223 -0.096 0.000 2.493 110 L HA 0.401 4.741 4.340 -0.001 0.000 0.265 110 L C -2.000 175.044 176.870 0.290 0.000 0.954 110 L CA -0.726 54.219 54.840 0.174 0.000 0.844 110 L CB 2.333 44.638 42.059 0.410 0.000 1.302 110 L HN -0.306 nan 8.230 nan 0.000 0.405 111 F N 5.581 125.557 119.950 0.043 0.000 2.499 111 F HA 0.698 5.225 4.527 -0.001 0.000 0.333 111 F C -1.317 174.514 175.800 0.052 0.000 1.138 111 F CA -0.833 57.189 58.000 0.038 0.000 0.945 111 F CB 1.358 40.359 39.000 0.002 0.000 1.181 111 F HN 0.320 nan 8.300 nan 0.000 0.435 112 L N 6.101 127.207 121.223 -0.196 0.000 2.334 112 L HA 0.529 4.869 4.340 -0.001 0.000 0.273 112 L C -0.200 176.529 176.870 -0.236 0.000 1.013 112 L CA -1.068 53.686 54.840 -0.143 0.000 0.816 112 L CB 2.131 44.146 42.059 -0.073 0.000 1.278 112 L HN 0.421 nan 8.230 nan 0.000 0.431 113 I N 1.769 122.296 120.570 -0.072 0.000 2.494 113 I HA -0.051 4.119 4.170 -0.001 0.000 0.289 113 I C 1.394 177.600 176.117 0.148 0.000 1.106 113 I CA 0.273 61.587 61.300 0.024 0.000 1.369 113 I CB 0.437 38.521 38.000 0.139 0.000 1.410 113 I HN 0.714 nan 8.210 nan 0.000 0.523 114 H N 6.059 125.182 119.070 0.089 0.000 2.352 114 H HA -0.054 4.501 4.556 -0.001 0.000 0.299 114 H C -0.279 175.011 175.328 -0.064 0.000 1.097 114 H CA 1.298 57.409 56.048 0.104 0.000 1.311 114 H CB 0.386 30.371 29.762 0.372 0.000 1.377 114 H HN 0.415 nan 8.280 nan 0.000 0.504 115 F N -1.333 118.811 119.950 0.323 0.000 2.619 115 F HA 0.275 4.802 4.527 -0.001 0.000 0.308 115 F C -2.199 173.700 175.800 0.166 0.000 1.097 115 F CA -2.454 55.658 58.000 0.186 0.000 0.953 115 F CB 2.046 41.016 39.000 -0.050 0.000 1.287 115 F HN -0.115 nan 8.300 nan 0.000 0.446 116 P HA 0.285 nan 4.420 nan 0.000 0.218 116 P C -0.723 176.496 177.300 -0.136 0.000 1.793 116 P CA 0.620 63.663 63.100 -0.096 0.000 0.941 116 P CB -0.138 31.104 31.700 -0.764 0.000 1.919 117 I N 0.480 120.953 120.570 -0.161 0.000 2.534 117 I HA 0.467 4.636 4.170 -0.001 0.000 0.288 117 I C -0.241 175.469 176.117 -0.678 0.000 1.077 117 I CA -1.108 59.982 61.300 -0.351 0.000 1.051 117 I CB 2.586 40.355 38.000 -0.386 0.000 1.234 117 I HN -0.035 nan 8.210 nan 0.000 0.425 118 A N 6.790 129.391 122.820 -0.365 0.000 2.412 118 A HA 0.663 4.982 4.320 -0.001 0.000 0.334 118 A C -0.705 176.942 177.584 0.104 0.000 1.419 118 A CA -0.307 51.540 52.037 -0.316 0.000 0.930 118 A CB -0.136 18.823 19.000 -0.068 0.000 1.149 118 A HN 0.429 nan 8.150 nan 0.000 0.515 119 F N 1.208 121.091 119.950 -0.112 0.000 2.410 119 F HA 0.272 4.799 4.527 -0.001 0.000 0.334 119 F C 1.154 176.916 175.800 -0.064 0.000 1.134 119 F CA -0.844 57.084 58.000 -0.120 0.000 1.227 119 F CB 0.812 39.718 39.000 -0.157 0.000 1.194 119 F HN 0.530 nan 8.300 nan 0.000 0.571 120 K N 2.396 122.848 120.400 0.087 0.000 2.448 120 K HA 0.001 4.321 4.320 -0.001 0.000 0.278 120 K C -0.251 176.430 176.600 0.134 0.000 1.009 120 K CA -0.319 56.019 56.287 0.084 0.000 0.995 120 K CB 0.194 32.678 32.500 -0.027 0.000 0.917 120 K HN 0.438 nan 8.250 nan 0.000 0.481 121 F N 4.512 124.520 119.950 0.097 0.000 2.629 121 F HA 0.079 4.605 4.527 -0.001 0.000 0.369 121 F C -0.691 175.196 175.800 0.145 0.000 1.125 121 F CA 0.177 58.276 58.000 0.164 0.000 1.330 121 F CB 0.555 39.677 39.000 0.204 0.000 1.071 121 F HN 0.124 nan 8.300 nan 0.000 0.595 122 V N 7.450 126.861 119.914 -0.839 0.000 2.525 122 V HA 0.306 4.426 4.120 -0.001 0.000 0.299 122 V C -2.217 173.317 176.094 -0.934 0.000 1.034 122 V CA -1.897 60.033 62.300 -0.617 0.000 0.863 122 V CB 1.753 33.505 31.823 -0.119 0.000 0.999 122 V HN 0.666 nan 8.190 nan 0.000 0.423 123 P HA 0.126 nan 4.420 nan 0.000 0.265 123 P C 1.112 178.418 177.300 0.010 0.000 1.187 123 P CA -0.036 62.943 63.100 -0.201 0.000 0.766 123 P CB 0.578 32.301 31.700 0.037 0.000 0.820 124 I N 2.054 122.699 120.570 0.126 0.000 2.163 124 I HA -0.200 3.970 4.170 -0.001 0.000 0.243 124 I C 1.793 177.971 176.117 0.102 0.000 1.085 124 I CA 1.837 63.218 61.300 0.135 0.000 1.347 124 I CB -1.140 36.851 38.000 -0.014 0.000 1.044 124 I HN 0.476 nan 8.210 nan 0.000 0.408 125 E N 0.282 120.519 120.200 0.062 0.000 2.418 125 E HA -0.188 4.161 4.350 -0.001 0.000 0.197 125 E C 1.928 178.553 176.600 0.042 0.000 1.026 125 E CA 0.407 56.833 56.400 0.044 0.000 0.862 125 E CB -0.003 29.716 29.700 0.033 0.000 0.799 125 E HN 0.587 nan 8.360 nan 0.000 0.518 126 E N 0.717 120.948 120.200 0.052 0.000 2.086 126 E HA -0.023 4.327 4.350 -0.001 0.000 0.190 126 E C 0.461 177.062 176.600 0.003 0.000 0.975 126 E CA 0.600 57.021 56.400 0.035 0.000 0.813 126 E CB 0.481 30.220 29.700 0.065 0.000 0.768 126 E HN -0.157 nan 8.360 nan 0.000 0.457 127 K N -0.519 119.913 120.400 0.054 0.000 2.579 127 K HA 0.151 4.470 4.320 -0.001 0.000 0.257 127 K C -2.364 174.328 176.600 0.153 0.000 0.950 127 K CA -0.549 55.747 56.287 0.015 0.000 0.862 127 K CB 1.275 33.688 32.500 -0.145 0.000 1.317 127 K HN 0.037 nan 8.250 nan 0.000 0.436 128 Y N 4.545 124.842 120.300 -0.005 0.000 2.401 128 Y HA 0.402 4.952 4.550 -0.000 0.000 0.330 128 Y C -2.374 173.519 175.900 -0.012 0.000 1.071 128 Y CA -1.437 56.683 58.100 0.034 0.000 1.049 128 Y CB 1.457 39.955 38.460 0.064 0.000 1.239 128 Y HN 0.483 nan 8.280 nan 0.000 0.437 129 P HA 0.286 nan 4.420 nan 0.000 0.279 129 P C -2.462 174.601 177.300 -0.395 0.000 1.239 129 P CA -1.356 61.198 63.100 -0.910 0.000 0.789 129 P CB 1.442 32.646 31.700 -0.826 0.000 0.933 130 P HA -0.125 nan 4.420 nan 0.000 0.221 130 P C 1.034 178.293 177.300 -0.067 0.000 1.150 130 P CA 1.452 64.545 63.100 -0.011 0.000 0.800 130 P CB -0.083 31.725 31.700 0.180 0.000 0.787 131 G N 0.917 109.536 108.800 -0.301 0.000 2.591 131 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.298 131 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.298 131 G C 0.402 175.427 174.900 0.209 0.000 1.195 131 G CA 0.438 45.317 45.100 -0.368 0.000 0.989 131 G HN 0.162 nan 8.290 nan 0.000 0.551 132 F N 0.798 120.741 119.950 -0.011 0.000 2.797 132 F HA 0.348 4.875 4.527 -0.001 0.000 0.302 132 F C 1.133 176.560 175.800 -0.621 0.000 1.130 132 F CA -0.424 57.386 58.000 -0.317 0.000 1.387 132 F CB -0.809 37.932 39.000 -0.433 0.000 1.107 132 F HN 0.382 nan 8.300 nan 0.000 0.577 133 Y N 0.069 120.216 120.300 -0.255 0.000 2.544 133 Y HA 0.149 4.699 4.550 -0.001 0.000 0.330 133 Y C 0.425 176.138 175.900 -0.311 0.000 1.136 133 Y CA -0.631 57.291 58.100 -0.296 0.000 1.417 133 Y CB 0.557 38.906 38.460 -0.186 0.000 1.229 133 Y HN 0.053 nan 8.280 nan 0.000 0.532 134 C N 5.118 123.822 119.300 -0.993 0.000 2.741 134 C HA 0.379 4.838 4.460 -0.001 0.000 0.267 134 C C 1.227 175.718 174.990 -0.832 0.000 1.549 134 C CA -0.174 58.372 59.018 -0.786 0.000 1.772 134 C CB -0.578 26.754 27.740 -0.679 0.000 2.962 134 C HN 1.265 nan 8.230 nan 0.000 0.514 135 G N 2.077 109.961 108.800 -1.526 0.000 2.176 135 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.252 135 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.252 135 G C -0.390 174.256 174.900 -0.424 0.000 1.024 135 G CA 0.804 45.401 45.100 -0.839 0.000 0.755 135 G HN 0.580 nan 8.290 nan 0.000 0.507 136 D N -1.213 118.916 120.400 -0.452 0.000 2.826 136 D HA 0.556 5.196 4.640 -0.001 0.000 0.239 136 D C 1.187 177.419 176.300 -0.115 0.000 1.329 136 D CA 1.509 55.402 54.000 -0.180 0.000 0.854 136 D CB -0.100 40.594 40.800 -0.175 0.000 1.494 136 D HN 1.386 nan 8.370 nan 0.000 0.540 137 G N 2.943 111.760 108.800 0.029 0.000 2.611 137 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.301 137 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.301 137 G C 0.736 175.640 174.900 0.007 0.000 1.233 137 G CA 0.311 45.436 45.100 0.042 0.000 0.993 137 G HN 0.490 nan 8.290 nan 0.000 0.553 138 N N 2.282 120.950 118.700 -0.054 0.000 2.235 138 N HA 0.072 4.811 4.740 -0.001 0.000 0.209 138 N C 0.119 175.500 175.510 -0.216 0.000 1.122 138 N CA -0.005 52.975 53.050 -0.117 0.000 0.845 138 N CB -0.070 38.381 38.487 -0.059 0.000 1.004 138 N HN 0.430 nan 8.380 nan 0.000 0.499 139 N N 0.704 119.285 118.700 -0.199 0.000 2.530 139 N HA 0.126 4.866 4.740 -0.001 0.000 0.273 139 N C -0.371 174.925 175.510 -0.356 0.000 1.173 139 N CA 0.107 53.051 53.050 -0.177 0.000 0.967 139 N CB 0.608 39.028 38.487 -0.112 0.000 1.109 139 N HN -0.053 nan 8.380 nan 0.000 0.453 140 F N 0.623 120.382 119.950 -0.319 0.000 2.410 140 F HA 0.302 4.828 4.527 -0.001 0.000 0.348 140 F C 0.497 175.946 175.800 -0.584 0.000 1.106 140 F CA -0.469 57.194 58.000 -0.562 0.000 1.163 140 F CB 0.938 39.643 39.000 -0.492 0.000 1.129 140 F HN -0.002 nan 8.300 nan 0.000 0.516 141 V N 4.250 123.815 119.914 -0.583 0.000 2.709 141 V HA 0.418 4.538 4.120 -0.001 0.000 0.308 141 V C -0.882 174.907 176.094 -0.508 0.000 1.062 141 V CA -1.182 60.877 62.300 -0.402 0.000 0.901 141 V CB 1.577 33.254 31.823 -0.243 0.000 1.003 141 V HN 0.526 nan 8.190 nan 0.000 0.425 142 Y N 1.130 121.469 120.300 0.065 0.000 2.602 142 Y HA 0.665 5.215 4.550 -0.001 0.000 0.330 142 Y C 0.418 176.362 175.900 0.074 0.000 1.114 142 Y CA -1.023 57.137 58.100 0.100 0.000 1.182 142 Y CB 1.411 39.918 38.460 0.078 0.000 1.305 142 Y HN 0.544 nan 8.280 nan 0.000 0.502 143 E N 0.308 120.654 120.200 0.244 0.000 2.238 143 E HA 0.209 4.559 4.350 -0.001 0.000 0.267 143 E C -1.540 175.143 176.600 0.138 0.000 0.887 143 E CA -0.887 55.612 56.400 0.165 0.000 0.769 143 E CB 1.497 31.295 29.700 0.163 0.000 1.187 143 E HN 0.473 nan 8.360 nan 0.000 0.416 144 D N 2.224 122.689 120.400 0.107 0.000 2.608 144 D HA 0.112 4.751 4.640 -0.001 0.000 0.224 144 D C -0.843 175.510 176.300 0.087 0.000 1.123 144 D CA 0.232 54.281 54.000 0.081 0.000 1.030 144 D CB 0.227 41.064 40.800 0.062 0.000 1.093 144 D HN -0.002 nan 8.370 nan 0.000 0.497 145 V N 3.143 123.122 119.914 0.107 0.000 2.325 145 V HA 0.247 4.367 4.120 -0.001 0.000 0.280 145 V C -1.982 174.192 176.094 0.134 0.000 1.016 145 V CA -1.681 60.697 62.300 0.129 0.000 0.818 145 V CB 1.598 33.528 31.823 0.178 0.000 1.019 145 V HN 0.143 nan 8.190 nan 0.000 0.434 146 P HA 0.197 nan 4.420 nan 0.000 0.268 146 P C 1.249 178.635 177.300 0.142 0.000 1.208 146 P CA -0.301 62.856 63.100 0.094 0.000 0.777 146 P CB 0.719 32.463 31.700 0.072 0.000 0.875 147 I N 1.312 121.967 120.570 0.141 0.000 2.208 147 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 147 I C 2.008 178.262 176.117 0.228 0.000 1.097 147 I CA 1.540 62.966 61.300 0.209 0.000 1.363 147 I CB -1.181 36.942 38.000 0.206 0.000 1.051 147 I HN 0.389 nan 8.210 nan 0.000 0.413 148 L N 0.944 122.272 121.223 0.175 0.000 2.131 148 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 148 L C 2.439 179.440 176.870 0.218 0.000 1.092 148 L CA 1.763 56.724 54.840 0.202 0.000 0.759 148 L CB -0.661 41.475 42.059 0.128 0.000 0.903 148 L HN 0.157 nan 8.230 nan 0.000 0.435 149 E N -0.815 119.484 120.200 0.165 0.000 2.072 149 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 149 E C 2.087 178.772 176.600 0.143 0.000 0.985 149 E CA 1.728 58.210 56.400 0.138 0.000 0.801 149 E CB -0.424 29.345 29.700 0.116 0.000 0.750 149 E HN 0.506 nan 8.360 nan 0.000 0.452 150 T N 0.830 115.481 114.554 0.161 0.000 2.821 150 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 150 T C 1.410 176.196 174.700 0.144 0.000 1.046 150 T CA 0.791 62.961 62.100 0.117 0.000 1.139 150 T CB -0.258 68.630 68.868 0.033 0.000 0.871 150 T HN 0.380 nan 8.240 nan 0.000 0.454 151 W N 2.328 123.648 121.300 0.033 0.000 2.355 151 W HA -0.100 4.560 4.660 -0.001 0.000 0.309 151 W C 1.918 178.460 176.519 0.039 0.000 1.206 151 W CA 1.124 58.489 57.345 0.033 0.000 1.284 151 W CB -0.166 29.319 29.460 0.042 0.000 1.145 151 W HN 0.247 nan 8.180 nan 0.000 0.502 152 K N 0.145 120.638 120.400 0.154 0.000 2.103 152 K HA -0.172 4.148 4.320 -0.001 0.000 0.207 152 K C 2.258 178.837 176.600 -0.036 0.000 1.048 152 K CA 1.650 57.968 56.287 0.051 0.000 0.930 152 K CB -0.520 32.037 32.500 0.096 0.000 0.716 152 K HN 0.083 nan 8.250 nan 0.000 0.444 153 A N 1.374 124.187 122.820 -0.013 0.000 1.902 153 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 153 A C 2.106 179.642 177.584 -0.080 0.000 1.181 153 A CA 1.292 53.316 52.037 -0.022 0.000 0.623 153 A CB -0.617 18.394 19.000 0.019 0.000 0.818 153 A HN 0.163 nan 8.150 nan 0.000 0.443 154 L N -0.881 120.246 121.223 -0.159 0.000 2.093 154 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 154 L C 2.548 179.233 176.870 -0.307 0.000 1.085 154 L CA 1.496 56.194 54.840 -0.237 0.000 0.755 154 L CB -0.606 41.208 42.059 -0.407 0.000 0.904 154 L HN 0.462 nan 8.230 nan 0.000 0.435 155 E N 0.362 120.335 120.200 -0.377 0.000 2.077 155 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 155 E C 2.163 178.682 176.600 -0.136 0.000 0.989 155 E CA 1.165 57.407 56.400 -0.264 0.000 0.800 155 E CB 0.018 29.605 29.700 -0.187 0.000 0.746 155 E HN 0.419 nan 8.360 nan 0.000 0.452 156 K N 0.421 120.760 120.400 -0.102 0.000 2.147 156 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 156 K C 2.080 178.639 176.600 -0.068 0.000 1.049 156 K CA 0.831 57.079 56.287 -0.064 0.000 0.936 156 K CB -0.054 32.420 32.500 -0.042 0.000 0.722 156 K HN 0.139 nan 8.250 nan 0.000 0.446 157 L N 0.483 121.656 121.223 -0.084 0.000 2.291 157 L HA -0.112 4.228 4.340 -0.001 0.000 0.214 157 L C 2.152 178.970 176.870 -0.088 0.000 1.120 157 L CA 0.380 55.171 54.840 -0.082 0.000 0.799 157 L CB -0.171 41.837 42.059 -0.085 0.000 0.925 157 L HN -0.028 nan 8.230 nan 0.000 0.446 158 V N -0.014 119.842 119.914 -0.097 0.000 2.379 158 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 158 V C 2.730 178.784 176.094 -0.066 0.000 1.044 158 V CA 1.663 63.913 62.300 -0.085 0.000 1.036 158 V CB -0.627 31.145 31.823 -0.085 0.000 0.664 158 V HN 0.455 nan 8.190 nan 0.000 0.453 159 A N 0.124 122.909 122.820 -0.059 0.000 1.978 159 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 159 A C 2.244 179.801 177.584 -0.045 0.000 1.170 159 A CA 1.907 53.918 52.037 -0.044 0.000 0.636 159 A CB -0.614 18.365 19.000 -0.036 0.000 0.810 159 A HN 0.591 nan 8.150 nan 0.000 0.448 160 A N -1.731 121.058 122.820 -0.051 0.000 2.235 160 A HA 0.389 4.709 4.320 -0.001 0.000 0.208 160 A C 1.817 179.370 177.584 -0.052 0.000 1.172 160 A CA 1.224 53.232 52.037 -0.047 0.000 0.786 160 A CB -1.037 17.934 19.000 -0.048 0.000 0.804 160 A HN 1.918 nan 8.150 nan 0.000 0.479 161 G N -0.742 108.018 108.800 -0.066 0.000 2.143 161 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.248 161 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.248 161 G C 0.713 175.572 174.900 -0.069 0.000 0.991 161 G CA 0.849 45.897 45.100 -0.087 0.000 0.689 161 G HN 0.550 nan 8.290 nan 0.000 0.522 162 K N -0.857 119.507 120.400 -0.060 0.000 2.367 162 K HA 0.496 4.815 4.320 -0.001 0.000 0.194 162 K C 0.647 177.215 176.600 -0.053 0.000 1.027 162 K CA 0.467 56.730 56.287 -0.041 0.000 1.075 162 K CB 0.565 33.013 32.500 -0.087 0.000 0.845 162 K HN 0.519 nan 8.250 nan 0.000 0.529 163 I N 0.116 120.637 120.570 -0.081 0.000 2.644 163 I HA 0.140 4.310 4.170 -0.001 0.000 0.291 163 I C 0.317 176.365 176.117 -0.116 0.000 1.180 163 I CA -0.627 60.623 61.300 -0.083 0.000 1.040 163 I CB 2.372 40.325 38.000 -0.078 0.000 1.255 163 I HN -0.190 nan 8.210 nan 0.000 0.422 164 K N 1.932 122.230 120.400 -0.170 0.000 2.098 164 K HA 0.201 4.520 4.320 -0.001 0.000 0.203 164 K C 0.129 176.680 176.600 -0.081 0.000 1.051 164 K CA 0.788 56.906 56.287 -0.282 0.000 0.957 164 K CB 0.270 32.365 32.500 -0.675 0.000 0.738 164 K HN 0.562 nan 8.250 nan 0.000 0.447 165 S N 0.621 116.309 115.700 -0.020 0.000 2.549 165 S HA 0.501 4.971 4.470 -0.001 0.000 0.280 165 S C -0.519 174.144 174.600 0.104 0.000 1.109 165 S CA -0.972 57.293 58.200 0.109 0.000 0.905 165 S CB 1.967 65.295 63.200 0.212 0.000 1.081 165 S HN 0.231 nan 8.310 nan 0.000 0.477 166 I N -0.789 119.841 120.570 0.100 0.000 2.740 166 I HA 1.045 5.215 4.170 -0.001 0.000 0.303 166 I C 0.189 176.472 176.117 0.276 0.000 1.044 166 I CA -0.890 60.457 61.300 0.078 0.000 1.064 166 I CB 1.933 39.764 38.000 -0.281 0.000 1.249 166 I HN 0.767 nan 8.210 nan 0.000 0.433 167 G N 2.451 111.426 108.800 0.292 0.000 2.706 167 G HA2 0.672 4.632 3.960 -0.001 0.000 0.307 167 G HA3 0.672 4.632 3.960 -0.001 0.000 0.307 167 G C -1.294 173.682 174.900 0.127 0.000 1.307 167 G CA -0.235 45.023 45.100 0.262 0.000 0.790 167 G HN 1.115 nan 8.290 nan 0.000 0.503 168 V N -2.929 116.912 119.914 -0.121 0.000 3.078 168 V HA 0.945 5.064 4.120 -0.001 0.000 0.311 168 V C -0.445 175.542 176.094 -0.179 0.000 1.138 168 V CA -0.790 61.300 62.300 -0.349 0.000 1.007 168 V CB 1.466 32.536 31.823 -1.255 0.000 1.045 168 V HN 0.956 nan 8.190 nan 0.000 0.432 169 S N 1.254 116.928 115.700 -0.043 0.000 2.566 169 S HA 0.589 5.059 4.470 -0.001 0.000 0.298 169 S C 0.029 174.760 174.600 0.217 0.000 1.083 169 S CA -0.294 57.956 58.200 0.083 0.000 0.978 169 S CB 1.193 64.414 63.200 0.034 0.000 1.073 169 S HN 1.174 nan 8.310 nan 0.000 0.491 170 N N -0.289 118.571 118.700 0.267 0.000 2.725 170 N HA -0.182 4.558 4.740 -0.001 0.000 0.249 170 N C -1.350 174.411 175.510 0.418 0.000 1.103 170 N CA 0.400 53.678 53.050 0.380 0.000 0.707 170 N CB -1.240 37.326 38.487 0.132 0.000 1.043 170 N HN 0.346 nan 8.380 nan 0.000 0.553 171 F N 1.215 121.235 119.950 0.116 0.000 2.410 171 F HA 0.439 4.965 4.527 -0.001 0.000 0.349 171 F C -1.523 174.342 175.800 0.109 0.000 1.117 171 F CA -2.431 55.602 58.000 0.054 0.000 1.104 171 F CB 0.777 39.791 39.000 0.023 0.000 1.122 171 F HN -0.120 nan 8.300 nan 0.000 0.483 172 P HA 0.191 nan 4.420 nan 0.000 0.278 172 P C 0.642 178.009 177.300 0.113 0.000 1.266 172 P CA -0.247 62.950 63.100 0.163 0.000 0.807 172 P CB 0.934 32.675 31.700 0.068 0.000 1.094 173 G N 0.622 109.460 108.800 0.064 0.000 2.476 173 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.218 173 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.218 173 G C 1.610 176.437 174.900 -0.123 0.000 1.164 173 G CA 1.194 46.277 45.100 -0.029 0.000 0.768 173 G HN 0.601 nan 8.290 nan 0.000 0.560 174 A N -0.089 122.661 122.820 -0.116 0.000 1.972 174 A HA 0.115 4.434 4.320 -0.001 0.000 0.219 174 A C 2.351 179.890 177.584 -0.075 0.000 1.169 174 A CA 1.603 53.565 52.037 -0.125 0.000 0.635 174 A CB -0.319 18.614 19.000 -0.110 0.000 0.810 174 A HN 0.382 nan 8.150 nan 0.000 0.446 175 L N -0.975 120.217 121.223 -0.051 0.000 2.072 175 L HA -0.016 4.324 4.340 -0.001 0.000 0.205 175 L C 2.249 179.196 176.870 0.128 0.000 1.079 175 L CA 1.620 56.438 54.840 -0.035 0.000 0.752 175 L CB -0.535 41.400 42.059 -0.208 0.000 0.906 175 L HN 0.393 nan 8.230 nan 0.000 0.436 176 L N -0.942 120.415 121.223 0.222 0.000 2.017 176 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 176 L C 2.327 179.295 176.870 0.164 0.000 1.073 176 L CA 1.852 56.839 54.840 0.244 0.000 0.745 176 L CB -0.937 41.289 42.059 0.279 0.000 0.894 176 L HN 0.327 nan 8.230 nan 0.000 0.432 177 L N -0.032 121.268 121.223 0.128 0.000 1.990 177 L HA -0.268 4.072 4.340 -0.001 0.000 0.213 177 L C 2.193 179.090 176.870 0.045 0.000 1.072 177 L CA 2.440 57.337 54.840 0.095 0.000 0.755 177 L CB -1.087 40.894 42.059 -0.130 0.000 0.889 177 L HN 0.502 nan 8.230 nan 0.000 0.432 178 D N -1.271 119.133 120.400 0.007 0.000 2.144 178 D HA -0.217 4.423 4.640 -0.001 0.000 0.199 178 D C 2.126 178.418 176.300 -0.013 0.000 0.984 178 D CA 1.249 55.246 54.000 -0.005 0.000 0.834 178 D CB -0.136 40.654 40.800 -0.016 0.000 0.955 178 D HN 0.313 nan 8.370 nan 0.000 0.465 179 L N 0.275 121.485 121.223 -0.021 0.000 2.046 179 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 179 L C 2.079 178.845 176.870 -0.172 0.000 1.077 179 L CA 1.498 56.261 54.840 -0.128 0.000 0.747 179 L CB -0.665 41.269 42.059 -0.208 0.000 0.896 179 L HN 0.169 nan 8.230 nan 0.000 0.432 180 L N -0.770 120.391 121.223 -0.103 0.000 2.129 180 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 180 L C 2.700 179.553 176.870 -0.029 0.000 1.087 180 L CA 1.320 56.120 54.840 -0.068 0.000 0.757 180 L CB -0.458 41.608 42.059 0.011 0.000 0.896 180 L HN 0.291 nan 8.230 nan 0.000 0.434 181 R N -0.744 119.748 120.500 -0.013 0.000 2.115 181 R HA -0.040 4.299 4.340 -0.001 0.000 0.226 181 R C 2.045 178.348 176.300 0.006 0.000 1.100 181 R CA 1.087 57.189 56.100 0.003 0.000 0.980 181 R CB -0.298 30.006 30.300 0.006 0.000 0.875 181 R HN 0.385 nan 8.270 nan 0.000 0.445 182 G N -0.222 108.575 108.800 -0.004 0.000 3.044 182 G HA2 0.254 4.214 3.960 -0.001 0.000 0.223 182 G HA3 0.254 4.214 3.960 -0.001 0.000 0.223 182 G C 0.069 175.007 174.900 0.063 0.000 1.123 182 G CA -0.024 45.094 45.100 0.029 0.000 0.765 182 G HN 0.278 nan 8.290 nan 0.000 0.546 183 A N 0.163 122.996 122.820 0.022 0.000 2.363 183 A HA 0.578 4.898 4.320 -0.001 0.000 0.270 183 A C 1.305 178.995 177.584 0.176 0.000 1.121 183 A CA 0.226 52.346 52.037 0.139 0.000 0.800 183 A CB 0.706 19.675 19.000 -0.052 0.000 1.052 183 A HN 0.067 nan 8.150 nan 0.000 0.493 184 T N 2.175 116.873 114.554 0.240 0.000 2.939 184 T HA 0.145 4.494 4.350 -0.001 0.000 0.254 184 T C 0.638 175.439 174.700 0.169 0.000 1.041 184 T CA 0.935 63.127 62.100 0.154 0.000 1.142 184 T CB -0.175 68.763 68.868 0.116 0.000 0.874 184 T HN 0.531 nan 8.240 nan 0.000 0.452 185 I N 2.824 123.549 120.570 0.259 0.000 2.306 185 I HA 0.209 4.379 4.170 -0.001 0.000 0.288 185 I C -0.256 176.106 176.117 0.407 0.000 1.036 185 I CA -0.944 60.501 61.300 0.241 0.000 1.221 185 I CB 0.826 38.915 38.000 0.149 0.000 1.385 185 I HN -0.131 nan 8.210 nan 0.000 0.472 186 K N 7.883 128.424 120.400 0.235 0.000 2.489 186 K HA 0.125 4.445 4.320 -0.001 0.000 0.278 186 K C -2.184 174.559 176.600 0.238 0.000 1.000 186 K CA -1.622 54.758 56.287 0.156 0.000 1.012 186 K CB -0.098 32.431 32.500 0.050 0.000 0.903 186 K HN 0.312 nan 8.250 nan 0.000 0.485 187 P HA -0.026 nan 4.420 nan 0.000 0.262 187 P C -0.082 177.273 177.300 0.092 0.000 1.199 187 P CA 0.180 63.349 63.100 0.114 0.000 0.763 187 P CB 0.659 32.134 31.700 -0.375 0.000 0.790 188 A N 4.271 127.193 122.820 0.169 0.000 2.016 188 A HA 0.122 4.442 4.320 -0.001 0.000 0.217 188 A C 0.926 178.545 177.584 0.059 0.000 1.162 188 A CA 1.074 53.174 52.037 0.105 0.000 0.662 188 A CB 0.077 19.166 19.000 0.149 0.000 0.812 188 A HN 0.448 nan 8.150 nan 0.000 0.450 189 V N -0.405 119.547 119.914 0.063 0.000 2.876 189 V HA 0.507 4.627 4.120 -0.001 0.000 0.312 189 V C -1.356 174.729 176.094 -0.015 0.000 1.085 189 V CA -0.646 61.670 62.300 0.027 0.000 0.945 189 V CB 1.911 33.773 31.823 0.066 0.000 1.017 189 V HN 0.354 nan 8.190 nan 0.000 0.428 190 L N 3.916 125.122 121.223 -0.028 0.000 2.342 190 L HA 0.588 4.928 4.340 -0.001 0.000 0.276 190 L C -0.458 176.418 176.870 0.010 0.000 0.997 190 L CA 0.146 54.968 54.840 -0.030 0.000 0.838 190 L CB 1.538 43.581 42.059 -0.027 0.000 1.224 190 L HN 0.809 nan 8.230 nan 0.000 0.416 191 Q N 4.731 124.563 119.800 0.053 0.000 2.314 191 Q HA 0.737 5.077 4.340 -0.001 0.000 0.259 191 Q C -1.392 174.726 176.000 0.197 0.000 0.951 191 Q CA -0.674 55.204 55.803 0.124 0.000 0.909 191 Q CB 1.558 30.388 28.738 0.153 0.000 1.236 191 Q HN 0.685 nan 8.270 nan 0.000 0.444 192 V N 0.195 120.186 119.914 0.129 0.000 3.159 192 V HA 0.508 4.628 4.120 -0.001 0.000 0.308 192 V C -0.623 175.199 176.094 -0.454 0.000 1.190 192 V CA -1.238 61.078 62.300 0.025 0.000 1.037 192 V CB 1.721 33.553 31.823 0.014 0.000 1.060 192 V HN 0.896 nan 8.190 nan 0.000 0.437 193 E N 1.249 120.993 120.200 -0.760 0.000 2.366 193 E HA 0.264 4.614 4.350 -0.001 0.000 0.266 193 E C -1.183 175.185 176.600 -0.387 0.000 1.015 193 E CA 0.166 55.966 56.400 -1.000 0.000 0.906 193 E CB 0.254 29.670 29.700 -0.474 0.000 0.979 193 E HN 0.934 nan 8.360 nan 0.000 0.443 194 H N 3.749 122.585 119.070 -0.391 0.000 3.017 194 H HA 0.336 4.892 4.556 -0.000 0.000 0.340 194 H C -1.525 173.782 175.328 -0.035 0.000 1.014 194 H CA -0.459 55.441 56.048 -0.246 0.000 1.341 194 H CB 0.685 30.355 29.762 -0.154 0.000 1.739 194 H HN 0.705 nan 8.280 nan 0.000 0.506 195 H N 1.378 120.296 119.070 -0.254 0.000 2.950 195 H HA 0.268 4.823 4.556 -0.001 0.000 0.307 195 H C -2.755 172.445 175.328 -0.214 0.000 1.403 195 H CA -2.150 53.821 56.048 -0.128 0.000 1.145 195 H CB 0.154 29.857 29.762 -0.098 0.000 1.844 195 H HN 0.284 nan 8.280 nan 0.000 0.515 196 P HA -0.168 nan 4.420 nan 0.000 0.219 196 P C 0.232 177.465 177.300 -0.112 0.000 1.144 196 P CA 1.604 64.397 63.100 -0.512 0.000 0.806 196 P CB -0.048 31.171 31.700 -0.802 0.000 0.771 197 Y N -2.406 118.038 120.300 0.240 0.000 2.462 197 Y HA 0.332 4.882 4.550 -0.001 0.000 0.261 197 Y C 1.044 176.995 175.900 0.086 0.000 1.146 197 Y CA -0.539 57.667 58.100 0.177 0.000 1.283 197 Y CB -0.084 38.514 38.460 0.230 0.000 1.090 197 Y HN -0.143 nan 8.280 nan 0.000 0.526 198 L N 0.468 121.676 121.223 -0.024 0.000 2.470 198 L HA 0.355 4.694 4.340 -0.001 0.000 0.256 198 L C 0.273 177.012 176.870 -0.219 0.000 1.357 198 L CA 0.070 54.776 54.840 -0.222 0.000 0.902 198 L CB 0.719 42.513 42.059 -0.442 0.000 1.121 198 L HN 0.015 nan 8.230 nan 0.000 0.507 199 Q N 0.685 120.469 119.800 -0.027 0.000 2.302 199 Q HA 0.104 4.444 4.340 -0.001 0.000 0.202 199 Q C -0.110 175.976 176.000 0.143 0.000 0.936 199 Q CA 0.260 56.121 55.803 0.097 0.000 0.886 199 Q CB 0.167 29.036 28.738 0.217 0.000 0.986 199 Q HN 0.653 nan 8.270 nan 0.000 0.487 200 Q N 0.932 120.769 119.800 0.062 0.000 2.402 200 Q HA -0.188 4.152 4.340 -0.001 0.000 0.356 200 Q C -1.782 174.253 176.000 0.058 0.000 1.344 200 Q CA 0.171 56.001 55.803 0.045 0.000 1.062 200 Q CB -0.833 27.920 28.738 0.024 0.000 1.268 200 Q HN 0.411 nan 8.270 nan 0.000 0.383 201 P HA -0.216 nan 4.420 nan 0.000 0.218 201 P C 0.621 177.933 177.300 0.021 0.000 1.148 201 P CA 1.325 64.448 63.100 0.039 0.000 0.822 201 P CB 0.184 31.913 31.700 0.047 0.000 0.784 202 K N -0.806 119.611 120.400 0.029 0.000 2.103 202 K HA -0.059 4.260 4.320 -0.001 0.000 0.204 202 K C 2.242 178.885 176.600 0.071 0.000 1.052 202 K CA 0.632 56.941 56.287 0.037 0.000 0.945 202 K CB -0.640 31.872 32.500 0.021 0.000 0.722 202 K HN 0.055 nan 8.250 nan 0.000 0.443 203 L N 1.586 122.847 121.223 0.064 0.000 2.027 203 L HA -0.151 4.188 4.340 -0.001 0.000 0.206 203 L C 1.922 178.847 176.870 0.092 0.000 1.074 203 L CA 1.508 56.411 54.840 0.105 0.000 0.745 203 L CB -0.301 41.806 42.059 0.080 0.000 0.898 203 L HN 0.080 nan 8.230 nan 0.000 0.433 204 I N -0.031 120.544 120.570 0.009 0.000 2.163 204 I HA -0.315 3.855 4.170 -0.001 0.000 0.243 204 I C 2.557 178.638 176.117 -0.059 0.000 1.085 204 I CA 1.787 63.045 61.300 -0.070 0.000 1.347 204 I CB -1.323 36.595 38.000 -0.137 0.000 1.044 204 I HN 0.528 nan 8.210 nan 0.000 0.408 205 E N 0.638 120.825 120.200 -0.022 0.000 2.058 205 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 205 E C 2.348 178.947 176.600 -0.002 0.000 0.997 205 E CA 1.400 57.786 56.400 -0.024 0.000 0.801 205 E CB -0.275 29.425 29.700 -0.000 0.000 0.746 205 E HN 0.348 nan 8.360 nan 0.000 0.450 206 F N 1.173 121.092 119.950 -0.050 0.000 2.134 206 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 206 F C 1.987 177.760 175.800 -0.046 0.000 1.097 206 F CA 1.673 59.648 58.000 -0.042 0.000 1.264 206 F CB -0.652 38.330 39.000 -0.031 0.000 1.001 206 F HN 0.081 nan 8.300 nan 0.000 0.479 207 A N 0.301 122.933 122.820 -0.313 0.000 1.877 207 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 207 A C 2.167 179.545 177.584 -0.345 0.000 1.186 207 A CA 1.833 53.633 52.037 -0.395 0.000 0.620 207 A CB -0.962 17.963 19.000 -0.125 0.000 0.822 207 A HN 0.620 nan 8.150 nan 0.000 0.443 208 Q N -0.381 119.281 119.800 -0.231 0.000 2.124 208 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 208 Q C 1.986 177.868 176.000 -0.197 0.000 0.977 208 Q CA 1.579 57.269 55.803 -0.188 0.000 0.850 208 Q CB -0.207 28.439 28.738 -0.152 0.000 0.901 208 Q HN 0.622 nan 8.270 nan 0.000 0.429 209 K N 0.264 120.532 120.400 -0.220 0.000 2.211 209 K HA -0.025 4.295 4.320 -0.001 0.000 0.203 209 K C 1.661 178.123 176.600 -0.230 0.000 1.050 209 K CA 0.926 57.102 56.287 -0.187 0.000 0.945 209 K CB 0.057 32.473 32.500 -0.140 0.000 0.732 209 K HN 0.082 nan 8.250 nan 0.000 0.451 210 A N 0.353 122.946 122.820 -0.379 0.000 2.259 210 A HA 0.212 4.531 4.320 -0.001 0.000 0.208 210 A C 1.371 178.818 177.584 -0.228 0.000 1.201 210 A CA 0.775 52.595 52.037 -0.363 0.000 0.824 210 A CB -0.361 18.247 19.000 -0.654 0.000 0.838 210 A HN 0.410 nan 8.150 nan 0.000 0.485 211 G N -1.548 107.140 108.800 -0.186 0.000 2.199 211 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.254 211 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.254 211 G C 0.299 175.131 174.900 -0.113 0.000 0.982 211 G CA 0.177 45.202 45.100 -0.124 0.000 0.632 211 G HN 0.827 nan 8.290 nan 0.000 0.529 212 V N 1.809 121.633 119.914 -0.151 0.000 2.637 212 V HA 0.473 4.593 4.120 -0.001 0.000 0.296 212 V C 0.983 177.015 176.094 -0.104 0.000 1.046 212 V CA 0.590 62.819 62.300 -0.117 0.000 1.066 212 V CB 1.383 33.118 31.823 -0.146 0.000 0.968 212 V HN 0.290 nan 8.190 nan 0.000 0.483 213 T N 6.102 120.615 114.554 -0.068 0.000 2.806 213 T HA 0.485 4.835 4.350 -0.001 0.000 0.290 213 T C -0.090 174.567 174.700 -0.072 0.000 0.966 213 T CA -0.269 61.790 62.100 -0.069 0.000 1.060 213 T CB 0.601 69.442 68.868 -0.044 0.000 0.927 213 T HN 0.301 nan 8.240 nan 0.000 0.485 214 I N 3.346 123.856 120.570 -0.101 0.000 2.365 214 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 214 I C 0.656 176.716 176.117 -0.095 0.000 1.004 214 I CA -0.324 60.908 61.300 -0.114 0.000 1.311 214 I CB 1.050 38.935 38.000 -0.192 0.000 1.401 214 I HN 0.542 nan 8.210 nan 0.000 0.491 215 T N 5.457 119.980 114.554 -0.052 0.000 2.812 215 T HA 0.653 5.003 4.350 -0.001 0.000 0.282 215 T C -0.048 174.664 174.700 0.020 0.000 0.990 215 T CA -0.475 61.620 62.100 -0.007 0.000 0.960 215 T CB 1.784 70.677 68.868 0.041 0.000 0.948 215 T HN 0.717 nan 8.240 nan 0.000 0.438 216 A N 3.295 126.133 122.820 0.030 0.000 2.312 216 A HA 0.812 5.132 4.320 -0.001 0.000 0.326 216 A C -0.960 176.730 177.584 0.177 0.000 1.172 216 A CA -0.695 51.384 52.037 0.070 0.000 0.821 216 A CB 0.344 19.419 19.000 0.124 0.000 1.166 216 A HN 0.873 nan 8.150 nan 0.000 0.493 217 Y N 0.368 120.733 120.300 0.109 0.000 2.524 217 Y HA 0.772 5.321 4.550 -0.001 0.000 0.344 217 Y C 0.216 176.173 175.900 0.095 0.000 1.012 217 Y CA -0.726 57.418 58.100 0.074 0.000 1.068 217 Y CB 0.823 39.304 38.460 0.034 0.000 1.249 217 Y HN 1.036 nan 8.280 nan 0.000 0.468 239 L N 1.836 123.174 121.223 0.192 0.000 2.549 239 L HA 0.039 4.379 4.340 -0.001 0.000 0.230 239 L C 1.501 178.520 176.870 0.247 0.000 1.162 239 L CA 1.114 56.023 54.840 0.114 0.000 0.834 239 L CB -0.377 41.604 42.059 -0.130 0.000 0.947 239 L HN 0.582 nan 8.230 nan 0.000 0.452 240 F N -0.659 119.283 119.950 -0.015 0.000 2.569 240 F HA 0.087 4.614 4.527 -0.001 0.000 0.295 240 F C 2.244 178.052 175.800 0.014 0.000 1.115 240 F CA 0.457 58.452 58.000 -0.009 0.000 1.450 240 F CB -0.448 38.547 39.000 -0.010 0.000 1.107 240 F HN -0.016 nan 8.300 nan 0.000 0.563 241 A N -1.879 121.076 122.820 0.225 0.000 2.169 241 A HA 0.023 4.343 4.320 -0.001 0.000 0.210 241 A C 0.445 178.088 177.584 0.097 0.000 1.168 241 A CA -0.081 52.034 52.037 0.130 0.000 0.813 241 A CB -1.008 18.056 19.000 0.106 0.000 0.861 241 A HN 0.295 nan 8.150 nan 0.000 0.481 242 H N 0.988 120.094 119.070 0.060 0.000 3.034 242 H HA 0.051 4.607 4.556 -0.000 0.000 0.324 242 H C 0.643 175.971 175.328 0.000 0.000 1.015 242 H CA 0.536 56.608 56.048 0.039 0.000 1.429 242 H CB 0.599 30.383 29.762 0.038 0.000 1.429 242 H HN 0.240 nan 8.280 nan 0.000 0.585 243 D N 2.846 123.043 120.400 -0.337 0.000 2.117 243 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 243 D C 1.690 177.974 176.300 -0.026 0.000 0.987 243 D CA 1.808 55.712 54.000 -0.160 0.000 0.829 243 D CB -0.130 40.553 40.800 -0.195 0.000 0.961 243 D HN 0.649 nan 8.370 nan 0.000 0.460 244 T N 1.656 116.287 114.554 0.128 0.000 2.684 244 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 244 T C 2.033 176.766 174.700 0.055 0.000 1.036 244 T CA 0.580 62.765 62.100 0.142 0.000 1.148 244 T CB 0.002 68.999 68.868 0.215 0.000 0.863 244 T HN 0.082 nan 8.240 nan 0.000 0.436 245 I N 1.114 121.726 120.570 0.071 0.000 2.202 245 I HA -0.069 4.101 4.170 -0.001 0.000 0.242 245 I C 2.351 178.434 176.117 -0.055 0.000 1.091 245 I CA 1.382 62.652 61.300 -0.050 0.000 1.368 245 I CB -0.980 36.958 38.000 -0.102 0.000 1.058 245 I HN 0.269 nan 8.210 nan 0.000 0.410 246 K N 0.881 121.264 120.400 -0.029 0.000 2.032 246 K HA -0.158 4.162 4.320 -0.001 0.000 0.209 246 K C 2.226 178.790 176.600 -0.061 0.000 1.048 246 K CA 1.733 57.992 56.287 -0.047 0.000 0.927 246 K CB -0.180 32.301 32.500 -0.031 0.000 0.712 246 K HN 0.298 nan 8.250 nan 0.000 0.441 247 A N 1.250 124.037 122.820 -0.054 0.000 1.902 247 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 247 A C 2.064 179.588 177.584 -0.099 0.000 1.181 247 A CA 1.332 53.327 52.037 -0.071 0.000 0.623 247 A CB -0.530 18.436 19.000 -0.056 0.000 0.818 247 A HN 0.205 nan 8.150 nan 0.000 0.443 248 I N -0.518 120.007 120.570 -0.075 0.000 2.439 248 I HA -0.197 3.972 4.170 -0.001 0.000 0.251 248 I C 2.890 178.967 176.117 -0.065 0.000 1.139 248 I CA 0.785 62.044 61.300 -0.067 0.000 1.438 248 I CB -0.308 37.702 38.000 0.016 0.000 1.085 248 I HN 0.367 nan 8.210 nan 0.000 0.427 249 A N 0.989 123.763 122.820 -0.076 0.000 1.873 249 A HA -0.124 4.196 4.320 -0.001 0.000 0.215 249 A C 2.566 180.068 177.584 -0.136 0.000 1.186 249 A CA 1.743 53.717 52.037 -0.104 0.000 0.616 249 A CB -0.787 18.147 19.000 -0.110 0.000 0.823 249 A HN 0.394 nan 8.150 nan 0.000 0.442 250 A N -0.532 122.211 122.820 -0.127 0.000 1.933 250 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 250 A C 2.147 179.621 177.584 -0.183 0.000 1.175 250 A CA 1.854 53.814 52.037 -0.128 0.000 0.628 250 A CB -0.437 18.502 19.000 -0.101 0.000 0.814 250 A HN 0.467 nan 8.150 nan 0.000 0.444 251 K N -1.473 118.767 120.400 -0.265 0.000 2.063 251 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 251 K C 0.989 177.262 176.600 -0.544 0.000 1.048 251 K CA 1.628 57.656 56.287 -0.432 0.000 0.928 251 K CB -0.212 31.924 32.500 -0.606 0.000 0.713 251 K HN 0.612 nan 8.250 nan 0.000 0.442 252 Y N -0.053 120.122 120.300 -0.209 0.000 2.458 252 Y HA 0.116 4.666 4.550 -0.000 0.000 0.256 252 Y C 0.346 176.069 175.900 -0.294 0.000 1.159 252 Y CA -0.233 57.688 58.100 -0.298 0.000 1.261 252 Y CB -0.033 38.064 38.460 -0.605 0.000 1.119 252 Y HN 0.195 nan 8.280 nan 0.000 0.524 253 N N 0.615 119.233 118.700 -0.137 0.000 2.756 253 N HA -0.219 4.520 4.740 -0.001 0.000 0.248 253 N C -1.058 174.375 175.510 -0.127 0.000 1.062 253 N CA 0.460 53.447 53.050 -0.106 0.000 0.696 253 N CB -0.811 37.637 38.487 -0.065 0.000 0.946 253 N HN 0.170 nan 8.380 nan 0.000 0.548 254 K N -0.770 119.521 120.400 -0.182 0.000 2.395 254 K HA 0.625 4.945 4.320 -0.001 0.000 0.245 254 K C 0.120 176.650 176.600 -0.116 0.000 1.017 254 K CA -0.257 55.920 56.287 -0.183 0.000 0.852 254 K CB 1.022 33.275 32.500 -0.412 0.000 1.311 254 K HN 0.248 nan 8.250 nan 0.000 0.452 255 T N -2.207 112.305 114.554 -0.070 0.000 2.816 255 T HA 0.294 4.644 4.350 -0.001 0.000 0.282 255 T C -1.910 172.697 174.700 -0.155 0.000 0.993 255 T CA -1.511 60.538 62.100 -0.084 0.000 0.994 255 T CB 0.999 69.842 68.868 -0.043 0.000 1.025 255 T HN 0.188 nan 8.240 nan 0.000 0.529 256 P HA 0.059 nan 4.420 nan 0.000 0.217 256 P C 1.625 178.615 177.300 -0.517 0.000 1.151 256 P CA 1.253 64.114 63.100 -0.399 0.000 0.828 256 P CB -0.266 31.113 31.700 -0.535 0.000 0.788 257 A N 0.120 122.583 122.820 -0.595 0.000 1.902 257 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 257 A C 2.132 179.599 177.584 -0.195 0.000 1.181 257 A CA 1.653 53.446 52.037 -0.405 0.000 0.623 257 A CB -1.225 17.688 19.000 -0.145 0.000 0.818 257 A HN 0.165 nan 8.150 nan 0.000 0.443 258 E N -0.382 119.769 120.200 -0.082 0.000 2.085 258 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 258 E C 1.986 178.651 176.600 0.108 0.000 0.994 258 E CA 1.363 57.798 56.400 0.057 0.000 0.801 258 E CB -0.275 29.547 29.700 0.204 0.000 0.743 258 E HN 0.429 nan 8.360 nan 0.000 0.453 259 V N 1.311 121.280 119.914 0.092 0.000 2.358 259 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 259 V C 2.296 178.410 176.094 0.034 0.000 1.047 259 V CA 1.408 63.809 62.300 0.168 0.000 1.035 259 V CB -0.417 31.432 31.823 0.043 0.000 0.658 259 V HN 0.233 nan 8.190 nan 0.000 0.452 260 L N -0.708 120.460 121.223 -0.091 0.000 2.046 260 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 260 L C 2.371 179.255 176.870 0.024 0.000 1.077 260 L CA 1.512 56.324 54.840 -0.046 0.000 0.747 260 L CB -0.531 41.453 42.059 -0.126 0.000 0.896 260 L HN 0.283 nan 8.230 nan 0.000 0.432 261 L N -0.833 120.245 121.223 -0.241 0.000 2.056 261 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 261 L C 2.754 179.354 176.870 -0.451 0.000 1.078 261 L CA 0.856 55.365 54.840 -0.552 0.000 0.749 261 L CB -0.421 40.777 42.059 -1.436 0.000 0.901 261 L HN 0.183 nan 8.230 nan 0.000 0.433 262 R N -0.169 120.142 120.500 -0.316 0.000 2.115 262 R HA -0.222 4.118 4.340 -0.001 0.000 0.230 262 R C 2.048 178.359 176.300 0.019 0.000 1.111 262 R CA 1.189 57.224 56.100 -0.108 0.000 0.976 262 R CB -0.672 29.426 30.300 -0.337 0.000 0.870 262 R HN 0.434 nan 8.270 nan 0.000 0.445 263 W N 0.301 121.538 121.300 -0.106 0.000 2.342 263 W HA -0.132 4.528 4.660 -0.000 0.000 0.297 263 W C 1.669 178.276 176.519 0.147 0.000 1.213 263 W CA 2.153 59.502 57.345 0.007 0.000 1.251 263 W CB -0.441 29.003 29.460 -0.027 0.000 1.136 263 W HN 0.163 nan 8.180 nan 0.000 0.526 264 A N 0.368 123.180 122.820 -0.012 0.000 1.887 264 A HA 0.182 4.502 4.320 -0.001 0.000 0.212 264 A C 2.124 179.648 177.584 -0.099 0.000 1.198 264 A CA 1.776 53.699 52.037 -0.190 0.000 0.628 264 A CB -1.485 17.498 19.000 -0.029 0.000 0.847 264 A HN 0.353 nan 8.150 nan 0.000 0.449 265 A N -0.489 122.333 122.820 0.003 0.000 1.892 265 A HA -0.302 4.018 4.320 -0.001 0.000 0.218 265 A C 2.170 179.757 177.584 0.004 0.000 1.188 265 A CA 2.029 54.099 52.037 0.055 0.000 0.631 265 A CB -0.742 18.405 19.000 0.245 0.000 0.822 265 A HN 0.633 nan 8.150 nan 0.000 0.447 266 Q N -0.809 119.001 119.800 0.017 0.000 2.226 266 Q HA -0.130 4.210 4.340 -0.001 0.000 0.204 266 Q C 1.360 177.346 176.000 -0.022 0.000 0.975 266 Q CA 1.280 57.100 55.803 0.028 0.000 0.866 266 Q CB 0.013 28.835 28.738 0.139 0.000 0.915 266 Q HN 0.658 nan 8.270 nan 0.000 0.440 267 R N -1.319 119.126 120.500 -0.091 0.000 2.426 267 R HA 0.178 4.518 4.340 -0.001 0.000 0.263 267 R C 0.649 176.848 176.300 -0.169 0.000 0.961 267 R CA 0.517 56.503 56.100 -0.190 0.000 1.086 267 R CB 0.562 30.678 30.300 -0.307 0.000 1.186 267 R HN 0.314 nan 8.270 nan 0.000 0.537 268 G N 1.207 109.935 108.800 -0.120 0.000 2.147 268 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.244 268 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.244 268 G C 0.036 174.864 174.900 -0.119 0.000 1.005 268 G CA -0.205 44.830 45.100 -0.108 0.000 0.713 268 G HN 0.294 nan 8.290 nan 0.000 0.515 269 I N 1.195 121.686 120.570 -0.131 0.000 2.321 269 I HA 0.584 4.753 4.170 -0.001 0.000 0.291 269 I C 0.954 177.029 176.117 -0.070 0.000 0.998 269 I CA -0.571 60.644 61.300 -0.142 0.000 1.227 269 I CB 1.617 39.476 38.000 -0.235 0.000 1.368 269 I HN 0.279 nan 8.210 nan 0.000 0.466 270 A N 6.643 129.429 122.820 -0.057 0.000 2.445 270 A HA 0.572 4.892 4.320 -0.001 0.000 0.242 270 A C -0.084 177.514 177.584 0.024 0.000 1.075 270 A CA -0.279 51.748 52.037 -0.017 0.000 0.777 270 A CB 0.500 19.473 19.000 -0.044 0.000 1.013 270 A HN 0.653 nan 8.150 nan 0.000 0.493 271 V N -0.360 119.598 119.914 0.073 0.000 2.914 271 V HA 0.735 4.855 4.120 -0.001 0.000 0.314 271 V C -0.742 175.430 176.094 0.131 0.000 1.084 271 V CA -0.941 61.423 62.300 0.107 0.000 0.963 271 V CB 1.943 33.835 31.823 0.115 0.000 1.025 271 V HN 0.604 nan 8.190 nan 0.000 0.432 272 I N 2.817 123.471 120.570 0.139 0.000 2.502 272 I HA 0.459 4.628 4.170 -0.001 0.000 0.276 272 I C -2.537 173.657 176.117 0.128 0.000 1.057 272 I CA -2.326 59.057 61.300 0.139 0.000 1.163 272 I CB 0.794 38.878 38.000 0.141 0.000 1.288 272 I HN 0.541 nan 8.210 nan 0.000 0.479 273 P HA 0.025 nan 4.420 nan 0.000 0.260 273 P C 0.919 178.265 177.300 0.075 0.000 1.172 273 P CA 0.256 63.434 63.100 0.129 0.000 0.760 273 P CB 0.722 32.542 31.700 0.199 0.000 0.773 274 K N 1.260 121.716 120.400 0.093 0.000 2.209 274 K HA -0.097 4.222 4.320 -0.001 0.000 0.204 274 K C 1.537 178.170 176.600 0.056 0.000 1.048 274 K CA 1.547 57.884 56.287 0.082 0.000 0.940 274 K CB -0.029 32.522 32.500 0.084 0.000 0.729 274 K HN 0.619 nan 8.250 nan 0.000 0.451 275 S N 0.216 115.956 115.700 0.066 0.000 3.320 275 S HA 0.093 4.563 4.470 -0.001 0.000 0.185 275 S C 0.143 174.750 174.600 0.011 0.000 1.028 275 S CA -0.027 58.203 58.200 0.050 0.000 1.641 275 S CB 0.115 63.376 63.200 0.101 0.000 0.630 275 S HN 0.292 nan 8.310 nan 0.000 0.555 276 N N -0.569 118.174 118.700 0.072 0.000 3.158 276 N HA -0.076 4.664 4.740 -0.001 0.000 0.245 276 N C -1.228 174.354 175.510 0.120 0.000 1.123 276 N CA 0.578 53.689 53.050 0.102 0.000 0.791 276 N CB -2.051 36.428 38.487 -0.013 0.000 1.117 276 N HN 0.562 nan 8.380 nan 0.000 0.545 277 L N 0.865 122.147 121.223 0.097 0.000 2.477 277 L HA 0.299 4.639 4.340 -0.001 0.000 0.272 277 L C -1.072 175.860 176.870 0.104 0.000 1.157 277 L CA -0.632 54.259 54.840 0.086 0.000 0.889 277 L CB 0.370 42.469 42.059 0.067 0.000 1.158 277 L HN -0.020 nan 8.230 nan 0.000 0.473 278 P HA -0.362 nan 4.420 nan 0.000 0.237 278 P C 0.868 178.224 177.300 0.094 0.000 1.091 278 P CA 2.607 65.761 63.100 0.091 0.000 1.015 278 P CB -0.009 31.733 31.700 0.069 0.000 0.745 279 E N -0.947 119.305 120.200 0.087 0.000 2.072 279 E HA -0.129 4.221 4.350 -0.001 0.000 0.190 279 E C 1.833 178.501 176.600 0.112 0.000 0.982 279 E CA 1.145 57.597 56.400 0.088 0.000 0.803 279 E CB -0.879 28.864 29.700 0.073 0.000 0.755 279 E HN 0.398 nan 8.360 nan 0.000 0.453 280 R N 0.811 121.386 120.500 0.126 0.000 2.357 280 R HA 0.104 4.444 4.340 -0.001 0.000 0.202 280 R C 2.434 178.861 176.300 0.212 0.000 1.047 280 R CA 0.096 56.289 56.100 0.156 0.000 1.034 280 R CB -0.384 30.006 30.300 0.151 0.000 0.875 280 R HN 0.165 nan 8.270 nan 0.000 0.473 281 L N -0.039 121.316 121.223 0.220 0.000 1.956 281 L HA -0.253 4.087 4.340 -0.001 0.000 0.216 281 L C 2.255 179.363 176.870 0.397 0.000 1.073 281 L CA 1.569 56.611 54.840 0.336 0.000 0.762 281 L CB -0.700 41.513 42.059 0.258 0.000 0.889 281 L HN 0.033 nan 8.230 nan 0.000 0.433 282 V N -0.504 119.555 119.914 0.242 0.000 2.392 282 V HA -0.304 3.816 4.120 -0.001 0.000 0.249 282 V C 2.475 178.647 176.094 0.129 0.000 1.059 282 V CA 1.698 64.088 62.300 0.149 0.000 1.051 282 V CB -0.635 31.244 31.823 0.094 0.000 0.658 282 V HN 0.512 nan 8.190 nan 0.000 0.455 283 Q N 0.044 119.941 119.800 0.161 0.000 2.020 283 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 283 Q C 1.907 178.051 176.000 0.240 0.000 0.982 283 Q CA 1.477 57.381 55.803 0.168 0.000 0.838 283 Q CB -0.347 28.487 28.738 0.161 0.000 0.899 283 Q HN 0.602 nan 8.270 nan 0.000 0.423 284 N N 0.994 119.871 118.700 0.295 0.000 2.635 284 N HA -0.126 4.613 4.740 -0.001 0.000 0.191 284 N C 1.076 176.852 175.510 0.444 0.000 1.155 284 N CA 0.908 54.197 53.050 0.398 0.000 0.927 284 N CB 0.024 38.735 38.487 0.373 0.000 0.976 284 N HN 0.388 nan 8.380 nan 0.000 0.448 285 R N -1.085 119.517 120.500 0.169 0.000 2.531 285 R HA 0.182 4.522 4.340 -0.001 0.000 0.316 285 R C 0.073 176.154 176.300 -0.365 0.000 0.955 285 R CA -0.070 55.938 56.100 -0.154 0.000 1.120 285 R CB 0.115 30.174 30.300 -0.401 0.000 1.361 285 R HN -0.003 nan 8.270 nan 0.000 0.534 286 S N 0.291 115.844 115.700 -0.244 0.000 2.835 286 S HA 0.172 4.642 4.470 -0.001 0.000 0.248 286 S C 0.230 174.735 174.600 -0.159 0.000 1.070 286 S CA -0.928 57.122 58.200 -0.250 0.000 1.090 286 S CB -0.542 62.596 63.200 -0.102 0.000 0.978 286 S HN 0.393 nan 8.310 nan 0.000 0.510 287 F N 0.140 120.110 119.950 0.032 0.000 2.797 287 F HA 0.482 5.008 4.527 -0.001 0.000 0.302 287 F C 0.534 176.343 175.800 0.014 0.000 1.130 287 F CA -1.008 57.039 58.000 0.078 0.000 1.387 287 F CB -0.699 38.356 39.000 0.091 0.000 1.107 287 F HN 0.140 nan 8.300 nan 0.000 0.577 288 N N 1.670 120.238 118.700 -0.220 0.000 3.091 288 N HA 0.010 4.750 4.740 -0.001 0.000 0.301 288 N C 0.775 176.226 175.510 -0.099 0.000 1.325 288 N CA 0.784 53.742 53.050 -0.153 0.000 1.143 288 N CB -0.071 38.267 38.487 -0.249 0.000 1.450 288 N HN 0.484 nan 8.380 nan 0.000 0.542 289 T N -2.627 111.948 114.554 0.036 0.000 3.134 289 T HA 0.250 4.600 4.350 -0.001 0.000 0.260 289 T C 0.118 174.944 174.700 0.211 0.000 1.027 289 T CA -0.408 61.760 62.100 0.112 0.000 0.913 289 T CB -0.509 68.455 68.868 0.160 0.000 1.046 289 T HN 0.197 nan 8.240 nan 0.000 0.553 290 F N -1.411 118.504 119.950 -0.057 0.000 2.713 290 F HA 0.797 5.324 4.527 -0.000 0.000 0.311 290 F C -2.084 173.594 175.800 -0.204 0.000 1.141 290 F CA -1.566 56.346 58.000 -0.147 0.000 0.939 290 F CB 0.786 39.647 39.000 -0.231 0.000 1.325 290 F HN -0.240 nan 8.300 nan 0.000 0.453 291 D N 2.220 122.492 120.400 -0.214 0.000 2.362 291 D HA 0.520 5.160 4.640 -0.001 0.000 0.247 291 D C -0.638 175.493 176.300 -0.282 0.000 1.050 291 D CA -0.198 53.646 54.000 -0.260 0.000 0.839 291 D CB 2.799 43.546 40.800 -0.089 0.000 1.283 291 D HN 0.547 nan 8.370 nan 0.000 0.477 292 L N 1.173 122.245 121.223 -0.252 0.000 2.375 292 L HA 0.340 4.680 4.340 -0.001 0.000 0.271 292 L C 1.304 178.149 176.870 -0.041 0.000 1.107 292 L CA -0.393 54.307 54.840 -0.233 0.000 0.806 292 L CB 1.163 42.864 42.059 -0.596 0.000 1.146 292 L HN 0.445 nan 8.230 nan 0.000 0.447 293 T N -2.184 112.409 114.554 0.065 0.000 2.923 293 T HA 0.212 4.562 4.350 -0.001 0.000 0.281 293 T C 0.870 175.751 174.700 0.302 0.000 0.995 293 T CA -0.782 61.429 62.100 0.186 0.000 0.985 293 T CB 1.573 70.545 68.868 0.173 0.000 1.114 293 T HN 0.648 nan 8.240 nan 0.000 0.548 294 K N 0.226 120.802 120.400 0.293 0.000 2.063 294 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 294 K C 1.875 178.629 176.600 0.257 0.000 1.048 294 K CA 1.937 58.404 56.287 0.301 0.000 0.928 294 K CB -0.268 32.332 32.500 0.167 0.000 0.713 294 K HN 0.654 nan 8.250 nan 0.000 0.442 295 E N 1.153 121.457 120.200 0.173 0.000 2.077 295 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 295 E C 1.791 178.467 176.600 0.126 0.000 0.989 295 E CA 1.577 58.054 56.400 0.129 0.000 0.800 295 E CB -0.211 29.544 29.700 0.092 0.000 0.746 295 E HN 0.379 nan 8.360 nan 0.000 0.452 296 D N -0.251 120.214 120.400 0.109 0.000 2.104 296 D HA -0.153 4.486 4.640 -0.001 0.000 0.194 296 D C 1.775 178.103 176.300 0.048 0.000 0.994 296 D CA 0.938 54.961 54.000 0.038 0.000 0.830 296 D CB -0.334 40.454 40.800 -0.019 0.000 0.959 296 D HN 0.157 nan 8.370 nan 0.000 0.452 297 F N 1.641 121.687 119.950 0.161 0.000 2.161 297 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 297 F C 2.439 178.330 175.800 0.150 0.000 1.089 297 F CA 1.005 59.124 58.000 0.198 0.000 1.282 297 F CB -0.422 38.679 39.000 0.169 0.000 1.010 297 F HN 0.006 nan 8.300 nan 0.000 0.485 298 E N -0.403 119.971 120.200 0.291 0.000 2.150 298 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 298 E C 2.089 178.769 176.600 0.132 0.000 0.985 298 E CA 0.964 57.474 56.400 0.183 0.000 0.814 298 E CB -0.163 29.619 29.700 0.136 0.000 0.752 298 E HN 0.344 nan 8.360 nan 0.000 0.466 299 E N 0.855 121.120 120.200 0.108 0.000 2.047 299 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 299 E C 2.186 178.807 176.600 0.035 0.000 0.987 299 E CA 0.796 57.234 56.400 0.063 0.000 0.799 299 E CB -0.136 29.589 29.700 0.042 0.000 0.752 299 E HN 0.342 nan 8.360 nan 0.000 0.449 300 I N 1.117 121.695 120.570 0.014 0.000 2.394 300 I HA -0.217 3.952 4.170 -0.001 0.000 0.251 300 I C 2.398 178.500 176.117 -0.025 0.000 1.136 300 I CA 0.878 62.114 61.300 -0.107 0.000 1.425 300 I CB -0.347 37.488 38.000 -0.275 0.000 1.079 300 I HN -0.027 nan 8.210 nan 0.000 0.425 301 A N 1.008 123.903 122.820 0.124 0.000 2.024 301 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 301 A C 2.202 179.834 177.584 0.081 0.000 1.164 301 A CA 1.515 53.640 52.037 0.147 0.000 0.643 301 A CB -0.461 18.642 19.000 0.172 0.000 0.806 301 A HN 0.391 nan 8.150 nan 0.000 0.451 302 K N -0.229 120.205 120.400 0.056 0.000 2.439 302 K HA 0.121 4.441 4.320 -0.001 0.000 0.197 302 K C 1.244 177.868 176.600 0.039 0.000 1.041 302 K CA 0.578 56.895 56.287 0.050 0.000 0.970 302 K CB -0.185 32.349 32.500 0.055 0.000 0.773 302 K HN 0.491 nan 8.250 nan 0.000 0.479 303 L N 0.775 121.998 121.223 0.000 0.000 2.478 303 L HA -0.015 4.325 4.340 -0.001 0.000 0.223 303 L C 0.577 177.507 176.870 0.099 0.000 1.140 303 L CA 0.198 55.039 54.840 0.001 0.000 0.842 303 L CB -0.434 41.517 42.059 -0.180 0.000 0.953 303 L HN 0.112 nan 8.230 nan 0.000 0.452 304 D N 1.806 122.248 120.400 0.071 0.000 2.359 304 D HA -0.001 4.638 4.640 -0.001 0.000 0.273 304 D C 1.074 177.413 176.300 0.065 0.000 1.362 304 D CA 0.231 54.284 54.000 0.087 0.000 1.010 304 D CB 0.336 41.182 40.800 0.078 0.000 1.090 304 D HN 0.350 nan 8.370 nan 0.000 0.521 305 I N 0.183 120.796 120.570 0.072 0.000 3.976 305 I HA 0.388 4.558 4.170 -0.001 0.000 0.337 305 I C 1.212 177.316 176.117 -0.021 0.000 1.359 305 I CA -0.386 60.915 61.300 0.002 0.000 1.098 305 I CB 0.017 37.981 38.000 -0.059 0.000 1.027 305 I HN 0.396 nan 8.210 nan 0.000 0.394 306 G N 2.812 111.611 108.800 -0.002 0.000 2.246 306 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.273 306 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.273 306 G C -0.314 174.542 174.900 -0.074 0.000 1.055 306 G CA 0.323 45.398 45.100 -0.042 0.000 0.851 306 G HN 0.441 nan 8.290 nan 0.000 0.500 307 L N 0.610 121.808 121.223 -0.043 0.000 2.261 307 L HA 0.663 5.003 4.340 -0.001 0.000 0.289 307 L C 0.621 177.409 176.870 -0.137 0.000 1.059 307 L CA -0.881 53.867 54.840 -0.153 0.000 0.816 307 L CB 0.763 42.689 42.059 -0.221 0.000 1.191 307 L HN 0.281 nan 8.230 nan 0.000 0.431 308 R N 4.280 124.657 120.500 -0.205 0.000 2.246 308 R HA 0.249 4.589 4.340 -0.001 0.000 0.332 308 R C -0.152 176.096 176.300 -0.088 0.000 0.974 308 R CA -0.354 55.677 56.100 -0.114 0.000 0.837 308 R CB 0.459 30.646 30.300 -0.188 0.000 1.145 308 R HN 0.676 nan 8.270 nan 0.000 0.467 309 F N 1.513 121.567 119.950 0.173 0.000 2.416 309 F HA 0.064 4.591 4.527 -0.001 0.000 0.296 309 F C 1.078 177.032 175.800 0.257 0.000 1.099 309 F CA 0.335 58.452 58.000 0.196 0.000 1.427 309 F CB 0.114 39.227 39.000 0.188 0.000 1.079 309 F HN 0.434 nan 8.300 nan 0.000 0.536 310 N N 0.863 119.838 118.700 0.457 0.000 2.699 310 N HA 0.086 4.826 4.740 -0.001 0.000 0.232 310 N C -1.780 173.997 175.510 0.445 0.000 1.027 310 N CA -0.099 53.266 53.050 0.525 0.000 0.920 310 N CB 0.006 38.881 38.487 0.647 0.000 1.148 310 N HN -0.110 nan 8.380 nan 0.000 0.509 311 D N 3.127 123.744 120.400 0.360 0.000 2.505 311 D HA 0.376 5.016 4.640 -0.001 0.000 0.250 311 D C -2.086 174.145 176.300 -0.115 0.000 1.164 311 D CA -2.083 52.063 54.000 0.244 0.000 0.870 311 D CB 2.241 43.172 40.800 0.219 0.000 1.160 311 D HN 0.223 nan 8.370 nan 0.000 0.549 312 P HA -0.045 nan 4.420 nan 0.000 0.226 312 P C 1.265 178.162 177.300 -0.671 0.000 1.146 312 P CA 0.426 62.640 63.100 -1.477 0.000 0.773 312 P CB 0.057 30.995 31.700 -1.269 0.000 0.772 313 W N 0.920 122.003 121.300 -0.361 0.000 2.402 313 W HA -0.131 4.529 4.660 -0.001 0.000 0.286 313 W C 0.519 176.954 176.519 -0.140 0.000 1.221 313 W CA 1.211 58.432 57.345 -0.207 0.000 1.257 313 W CB -0.193 29.208 29.460 -0.097 0.000 1.120 313 W HN 0.006 nan 8.180 nan 0.000 0.551 314 D N -0.627 119.767 120.400 -0.009 0.000 2.269 314 D HA -0.139 4.500 4.640 -0.001 0.000 0.208 314 D C 1.764 178.118 176.300 0.089 0.000 0.963 314 D CA 1.077 55.120 54.000 0.072 0.000 0.864 314 D CB -0.792 40.157 40.800 0.249 0.000 0.936 314 D HN 0.201 nan 8.370 nan 0.000 0.505 315 W N 0.858 122.005 121.300 -0.254 0.000 2.452 315 W HA 0.039 4.699 4.660 -0.001 0.000 0.313 315 W C 1.029 177.119 176.519 -0.716 0.000 1.176 315 W CA 0.470 57.531 57.345 -0.473 0.000 1.350 315 W CB -0.661 28.382 29.460 -0.695 0.000 1.148 315 W HN -0.040 nan 8.180 nan 0.000 0.498 316 D N -2.093 117.973 120.400 -0.557 0.000 3.279 316 D HA 0.056 4.696 4.640 -0.001 0.000 0.336 316 D C -0.630 175.276 176.300 -0.657 0.000 1.512 316 D CA -0.127 53.464 54.000 -0.681 0.000 0.754 316 D CB -1.101 39.044 40.800 -1.093 0.000 1.278 316 D HN 0.049 nan 8.370 nan 0.000 0.553 317 N N 0.632 118.778 118.700 -0.924 0.000 2.725 317 N HA -0.203 4.537 4.740 -0.001 0.000 0.251 317 N C -0.553 174.416 175.510 -0.901 0.000 1.031 317 N CA 0.295 52.362 53.050 -1.639 0.000 0.720 317 N CB -0.727 36.867 38.487 -1.487 0.000 0.930 317 N HN 0.450 nan 8.380 nan 0.000 0.543 318 I N 1.618 121.877 120.570 -0.518 0.000 2.363 318 I HA 0.111 4.281 4.170 -0.001 0.000 0.292 318 I C -1.197 174.888 176.117 -0.053 0.000 1.075 318 I CA -1.694 59.415 61.300 -0.318 0.000 1.333 318 I CB 0.627 38.396 38.000 -0.386 0.000 1.415 318 I HN -0.060 nan 8.210 nan 0.000 0.502 319 P HA -0.033 nan 4.420 nan 0.000 0.286 319 P C 1.071 178.297 177.300 -0.125 0.000 1.577 319 P CA 0.208 63.364 63.100 0.092 0.000 0.805 319 P CB -0.009 31.731 31.700 0.067 0.000 1.706 320 I N -1.093 119.319 120.570 -0.265 0.000 2.315 320 I HA -0.144 4.026 4.170 -0.001 0.000 0.248 320 I C 1.426 177.174 176.117 -0.616 0.000 1.117 320 I CA 1.390 62.365 61.300 -0.542 0.000 1.404 320 I CB -1.308 36.193 38.000 -0.831 0.000 1.071 320 I HN -0.017 nan 8.210 nan 0.000 0.419 321 F N 0.358 120.273 119.950 -0.058 0.000 2.772 321 F HA 0.253 4.780 4.527 -0.000 0.000 0.302 321 F C 0.607 176.335 175.800 -0.119 0.000 1.136 321 F CA -0.640 57.318 58.000 -0.070 0.000 1.322 321 F CB -0.464 38.511 39.000 -0.043 0.000 0.967 321 F HN -0.200 nan 8.300 nan 0.000 0.513 322 V N 0.000 119.889 119.914 -0.041 0.000 2.409 322 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 322 V CA 0.000 62.223 62.300 -0.129 0.000 1.235 322 V CB 0.000 31.653 31.823 -0.283 0.000 1.184 322 V HN 0.000 nan 8.190 nan 0.000 0.556