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 1m56_1_C DATA FIRST_RESID 2 DATA SEQUENCE AHAKNHDYHI LPPSIWPFMA SVGAFVMLFG AVLWMHGSGP WMGLIGLVVV DATA SEQUENCE LYTMFGWWSD VVTESLEGDH TPVVRLGLRW GFILFIMSEV MFFSAWFWSF DATA SEQUENCE FKHALYPMGP ESPIIDGIFP PEGIITFDPW HLPLINTLIL LCSGCAATWA DATA SEQUENCE HHALVHENNR RDVAWGLALA IALGALFTVF QAYEYSHAAF GFAGNIYGAN DATA SEQUENCE FFMATGFHGF HVIVGTIFLL VCLIRVQRGH FTPEKHVGFE AAIWYWHFVD DATA SEQUENCE VVWLFLFASI YIWGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.059 52.037 0.037 0.000 0.836 2 A CB 0.000 19.011 19.000 0.017 0.000 0.831 3 H N 2.075 121.134 119.070 -0.018 0.000 2.286 3 H HA -0.175 4.381 4.556 -0.000 0.000 0.284 3 H C 0.922 176.231 175.328 -0.031 0.000 1.116 3 H CA 3.644 59.680 56.048 -0.020 0.000 1.175 3 H CB 0.244 29.998 29.762 -0.012 0.000 1.347 3 H HN 1.484 nan 8.280 nan 0.000 0.475 4 A N 0.534 123.188 122.820 -0.277 0.000 3.082 4 A HA 0.371 4.691 4.320 -0.000 0.000 0.328 4 A C -0.361 177.116 177.584 -0.179 0.000 1.089 4 A CA -0.552 51.294 52.037 -0.319 0.000 0.802 4 A CB 0.277 19.041 19.000 -0.394 0.000 1.138 4 A HN 0.546 nan 8.150 nan 0.000 0.474 5 K N -0.062 120.222 120.400 -0.193 0.000 2.123 5 K HA 0.505 4.825 4.320 -0.000 0.000 0.248 5 K C -0.205 176.253 176.600 -0.235 0.000 0.969 5 K CA -0.657 55.472 56.287 -0.263 0.000 0.882 5 K CB 0.992 33.205 32.500 -0.478 0.000 1.080 5 K HN 0.218 nan 8.250 nan 0.000 0.441 6 N N 0.018 118.590 118.700 -0.214 0.000 2.187 6 N HA 0.035 4.775 4.740 -0.000 0.000 0.212 6 N C -0.946 174.523 175.510 -0.068 0.000 1.152 6 N CA -0.340 52.647 53.050 -0.104 0.000 0.872 6 N CB -0.278 38.192 38.487 -0.029 0.000 1.025 6 N HN 0.796 nan 8.380 nan 0.000 0.514 7 H N -2.744 116.299 119.070 -0.044 0.000 2.690 7 H HA 0.553 5.109 4.556 -0.000 0.000 0.368 7 H C -0.549 174.693 175.328 -0.143 0.000 1.150 7 H CA -0.934 55.045 56.048 -0.115 0.000 1.174 7 H CB 1.097 30.821 29.762 -0.063 0.000 1.684 7 H HN -0.289 nan 8.280 nan 0.000 0.538 8 D N 1.195 121.554 120.400 -0.068 0.000 2.355 8 D HA -0.023 4.617 4.640 -0.000 0.000 0.218 8 D C -0.089 176.219 176.300 0.013 0.000 1.004 8 D CA 0.388 54.345 54.000 -0.070 0.000 0.880 8 D CB -0.082 40.636 40.800 -0.137 0.000 0.911 8 D HN 0.385 nan 8.370 nan 0.000 0.528 9 Y N 0.739 121.191 120.300 0.253 0.000 2.546 9 Y HA -0.000 4.549 4.550 -0.000 0.000 0.351 9 Y C 1.069 177.104 175.900 0.225 0.000 1.266 9 Y CA 0.011 58.206 58.100 0.157 0.000 1.487 9 Y CB 0.039 38.501 38.460 0.004 0.000 1.365 9 Y HN -0.003 nan 8.280 nan 0.000 0.642 10 H N 2.669 121.894 119.070 0.258 0.000 2.597 10 H HA 0.344 4.900 4.556 -0.000 0.000 0.303 10 H C -1.021 174.392 175.328 0.142 0.000 1.057 10 H CA -0.801 55.351 56.048 0.173 0.000 1.261 10 H CB 0.190 30.030 29.762 0.131 0.000 1.397 10 H HN 0.327 nan 8.280 nan 0.000 0.461 11 I N 6.625 127.452 120.570 0.429 0.000 2.385 11 I HA 0.163 4.333 4.170 -0.000 0.000 0.294 11 I C -0.139 176.128 176.117 0.250 0.000 0.988 11 I CA -0.610 60.841 61.300 0.252 0.000 1.265 11 I CB 1.326 39.451 38.000 0.208 0.000 1.388 11 I HN 0.615 nan 8.210 nan 0.000 0.480 12 L N 7.100 128.367 121.223 0.074 0.000 2.346 12 L HA 0.485 4.825 4.340 -0.000 0.000 0.276 12 L C -1.830 175.039 176.870 -0.001 0.000 1.006 12 L CA -1.688 53.164 54.840 0.021 0.000 0.817 12 L CB 1.742 43.724 42.059 -0.129 0.000 1.272 12 L HN 0.456 nan 8.230 nan 0.000 0.421 13 P HA 0.127 nan 4.420 nan 0.000 0.269 13 P C -2.500 174.755 177.300 -0.075 0.000 1.211 13 P CA -0.746 62.335 63.100 -0.031 0.000 0.781 13 P CB -0.536 31.141 31.700 -0.038 0.000 0.877 14 P HA 0.116 nan 4.420 nan 0.000 0.271 14 P C -0.322 176.879 177.300 -0.165 0.000 1.228 14 P CA 0.196 63.229 63.100 -0.112 0.000 0.797 14 P CB 0.275 31.914 31.700 -0.101 0.000 0.914 15 S N -0.167 115.420 115.700 -0.188 0.000 2.582 15 S HA 0.275 4.745 4.470 -0.000 0.000 0.287 15 S C 0.011 174.479 174.600 -0.221 0.000 1.146 15 S CA -0.504 57.535 58.200 -0.267 0.000 0.941 15 S CB 0.295 63.327 63.200 -0.281 0.000 1.115 15 S HN 0.337 nan 8.310 nan 0.000 0.458 16 I N 5.007 125.402 120.570 -0.291 0.000 3.030 16 I HA 0.231 4.400 4.170 -0.000 0.000 0.270 16 I C 1.388 177.580 176.117 0.124 0.000 1.211 16 I CA 0.518 61.757 61.300 -0.103 0.000 1.479 16 I CB -0.092 37.835 38.000 -0.121 0.000 1.105 16 I HN 0.791 nan 8.210 nan 0.000 0.447 17 W N 1.851 123.124 121.300 -0.046 0.000 2.283 17 W HA -0.224 4.436 4.660 -0.000 0.000 0.335 17 W C -0.188 176.411 176.519 0.134 0.000 1.313 17 W CA 1.842 59.192 57.345 0.008 0.000 1.263 17 W CB -2.747 26.663 29.460 -0.084 0.000 1.141 17 W HN 0.168 nan 8.180 nan 0.000 0.468 18 P HA -0.259 nan 4.420 nan 0.000 0.218 18 P C 1.775 179.266 177.300 0.318 0.000 1.154 18 P CA 2.084 65.393 63.100 0.349 0.000 0.872 18 P CB -0.624 31.173 31.700 0.162 0.000 0.790 19 F N -0.382 119.651 119.950 0.138 0.000 2.075 19 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 19 F C 2.476 178.359 175.800 0.138 0.000 1.113 19 F CA 1.587 59.654 58.000 0.110 0.000 1.218 19 F CB -0.949 38.094 39.000 0.072 0.000 0.984 19 F HN -0.234 nan 8.300 nan 0.000 0.472 20 M N 0.574 120.305 119.600 0.218 0.000 2.073 20 M HA -0.222 4.258 4.480 -0.000 0.000 0.258 20 M C 2.214 178.548 176.300 0.056 0.000 1.070 20 M CA 2.542 57.928 55.300 0.142 0.000 1.103 20 M CB -0.554 32.253 32.600 0.346 0.000 1.321 20 M HN 0.194 nan 8.290 nan 0.000 0.405 21 A N -1.113 121.777 122.820 0.117 0.000 2.070 21 A HA -0.107 4.212 4.320 -0.000 0.000 0.220 21 A C 2.133 179.737 177.584 0.033 0.000 1.159 21 A CA 2.037 54.117 52.037 0.071 0.000 0.656 21 A CB -0.764 18.292 19.000 0.093 0.000 0.800 21 A HN 0.631 nan 8.150 nan 0.000 0.453 22 S N -0.984 114.717 115.700 0.001 0.000 2.406 22 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 22 S C 1.837 176.405 174.600 -0.053 0.000 1.030 22 S CA 1.041 59.231 58.200 -0.016 0.000 0.958 22 S CB -0.121 63.065 63.200 -0.023 0.000 0.811 22 S HN 0.334 nan 8.310 nan 0.000 0.489 23 V N 1.670 121.470 119.914 -0.189 0.000 2.379 23 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 23 V C 2.577 178.708 176.094 0.062 0.000 1.044 23 V CA 1.805 64.030 62.300 -0.126 0.000 1.036 23 V CB -1.392 30.267 31.823 -0.274 0.000 0.664 23 V HN 0.550 nan 8.190 nan 0.000 0.453 24 G N 0.101 108.925 108.800 0.039 0.000 2.586 24 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 24 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 24 G C 1.793 176.750 174.900 0.095 0.000 1.216 24 G CA 1.367 46.513 45.100 0.076 0.000 0.786 24 G HN 0.623 nan 8.290 nan 0.000 0.583 25 A N 0.104 122.974 122.820 0.082 0.000 1.940 25 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 25 A C 2.197 179.854 177.584 0.122 0.000 1.176 25 A CA 1.822 53.907 52.037 0.081 0.000 0.631 25 A CB -0.542 18.496 19.000 0.063 0.000 0.814 25 A HN 0.506 nan 8.150 nan 0.000 0.446 26 F N 0.563 120.526 119.950 0.021 0.000 2.051 26 F HA -0.158 4.369 4.527 -0.000 0.000 0.296 26 F C 2.256 178.123 175.800 0.112 0.000 1.122 26 F CA 2.166 60.194 58.000 0.045 0.000 1.201 26 F CB -0.506 38.503 39.000 0.015 0.000 0.978 26 F HN 0.021 nan 8.300 nan 0.000 0.472 27 V N 1.339 121.440 119.914 0.312 0.000 2.287 27 V HA -0.400 3.720 4.120 -0.000 0.000 0.248 27 V C 2.523 178.656 176.094 0.065 0.000 1.053 27 V CA 2.351 64.770 62.300 0.199 0.000 1.027 27 V CB -0.759 31.192 31.823 0.214 0.000 0.646 27 V HN 0.626 nan 8.190 nan 0.000 0.447 28 M N -0.441 119.191 119.600 0.053 0.000 2.163 28 M HA -0.265 4.215 4.480 -0.000 0.000 0.258 28 M C 2.087 178.386 176.300 -0.003 0.000 1.071 28 M CA 2.337 57.643 55.300 0.010 0.000 1.093 28 M CB -0.342 32.266 32.600 0.013 0.000 1.285 28 M HN 0.237 nan 8.290 nan 0.000 0.420 29 L N -0.861 120.364 121.223 0.003 0.000 2.141 29 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 29 L C 2.519 179.421 176.870 0.054 0.000 1.094 29 L CA 0.826 55.676 54.840 0.016 0.000 0.763 29 L CB -0.865 41.196 42.059 0.003 0.000 0.908 29 L HN 0.398 nan 8.230 nan 0.000 0.437 30 F N 1.340 121.142 119.950 -0.247 0.000 2.186 30 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 30 F C 2.195 177.947 175.800 -0.079 0.000 1.090 30 F CA 1.216 59.072 58.000 -0.239 0.000 1.307 30 F CB -0.872 37.851 39.000 -0.462 0.000 1.019 30 F HN -0.037 nan 8.300 nan 0.000 0.489 31 G N -0.489 108.258 108.800 -0.088 0.000 2.422 31 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 31 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 31 G C 1.844 176.741 174.900 -0.004 0.000 1.140 31 G CA 0.735 45.761 45.100 -0.124 0.000 0.775 31 G HN 0.561 nan 8.290 nan 0.000 0.545 32 A N 0.139 122.979 122.820 0.033 0.000 1.930 32 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 32 A C 2.573 180.283 177.584 0.210 0.000 1.175 32 A CA 1.599 53.706 52.037 0.117 0.000 0.627 32 A CB -0.501 18.546 19.000 0.078 0.000 0.815 32 A HN 0.222 nan 8.150 nan 0.000 0.443 33 V N 0.325 120.339 119.914 0.168 0.000 2.261 33 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 33 V C 2.567 178.788 176.094 0.211 0.000 1.047 33 V CA 1.891 64.321 62.300 0.217 0.000 1.015 33 V CB -0.754 31.230 31.823 0.268 0.000 0.642 33 V HN 0.587 nan 8.190 nan 0.000 0.446 34 L N -1.251 120.028 121.223 0.093 0.000 2.010 34 L HA -0.298 4.042 4.340 -0.000 0.000 0.219 34 L C 2.335 179.284 176.870 0.131 0.000 1.077 34 L CA 2.644 57.518 54.840 0.056 0.000 0.773 34 L CB -0.714 41.293 42.059 -0.087 0.000 0.892 34 L HN 0.603 nan 8.230 nan 0.000 0.436 35 W N 0.405 121.672 121.300 -0.055 0.000 2.468 35 W HA -0.141 4.519 4.660 -0.000 0.000 0.262 35 W C 2.147 178.614 176.519 -0.087 0.000 1.241 35 W CA 0.964 58.265 57.345 -0.074 0.000 1.232 35 W CB -0.096 29.300 29.460 -0.106 0.000 1.124 35 W HN 0.077 nan 8.180 nan 0.000 0.597 36 M N -0.954 118.520 119.600 -0.210 0.000 2.502 36 M HA 0.041 4.521 4.480 -0.000 0.000 0.243 36 M C 0.199 176.123 176.300 -0.627 0.000 1.130 36 M CA 0.574 55.564 55.300 -0.517 0.000 1.055 36 M CB -0.012 32.388 32.600 -0.333 0.000 1.457 36 M HN -0.114 nan 8.290 nan 0.000 0.488 37 H N -0.110 118.868 119.070 -0.154 0.000 2.534 37 H HA 0.338 4.894 4.556 -0.000 0.000 0.250 37 H C 1.135 176.402 175.328 -0.101 0.000 1.256 37 H CA 0.428 56.412 56.048 -0.106 0.000 1.000 37 H CB 0.264 29.999 29.762 -0.044 0.000 1.801 37 H HN 0.507 nan 8.280 nan 0.000 0.569 38 G N 1.036 109.782 108.800 -0.090 0.000 2.328 38 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.256 38 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.256 38 G C 0.985 175.870 174.900 -0.026 0.000 1.014 38 G CA 0.893 45.951 45.100 -0.070 0.000 0.620 38 G HN 0.620 nan 8.290 nan 0.000 0.530 39 S N 0.257 115.965 115.700 0.013 0.000 2.632 39 S HA 0.658 5.128 4.470 -0.000 0.000 0.267 39 S C 0.880 175.548 174.600 0.113 0.000 1.193 39 S CA 0.557 58.792 58.200 0.059 0.000 1.003 39 S CB 1.252 64.483 63.200 0.052 0.000 1.073 39 S HN 1.719 nan 8.310 nan 0.000 0.553 40 G N 0.497 109.397 108.800 0.166 0.000 2.400 40 G HA2 0.493 4.453 3.960 -0.000 0.000 0.301 40 G HA3 0.493 4.453 3.960 -0.000 0.000 0.301 40 G C -1.453 173.521 174.900 0.124 0.000 1.154 40 G CA -1.640 43.598 45.100 0.229 0.000 0.852 40 G HN 0.590 nan 8.290 nan 0.000 0.511 41 P HA -0.190 nan 4.420 nan 0.000 0.216 41 P C 1.147 178.111 177.300 -0.559 0.000 1.150 41 P CA 1.327 64.120 63.100 -0.513 0.000 0.843 41 P CB 0.015 31.165 31.700 -0.916 0.000 0.787 42 W N 0.019 121.306 121.300 -0.022 0.000 2.274 42 W HA -0.195 4.465 4.660 -0.000 0.000 0.314 42 W C 2.799 179.296 176.519 -0.036 0.000 1.254 42 W CA 0.975 58.303 57.345 -0.028 0.000 1.265 42 W CB -1.566 27.889 29.460 -0.008 0.000 1.141 42 W HN -0.030 nan 8.180 nan 0.000 0.505 43 M N 0.504 120.162 119.600 0.096 0.000 2.254 43 M HA 0.038 4.518 4.480 -0.000 0.000 0.265 43 M C 2.168 178.452 176.300 -0.027 0.000 1.066 43 M CA 2.139 57.459 55.300 0.034 0.000 1.123 43 M CB -0.437 32.153 32.600 -0.016 0.000 1.388 43 M HN 0.074 nan 8.290 nan 0.000 0.425 44 G N 0.381 109.120 108.800 -0.101 0.000 2.396 44 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.214 44 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.214 44 G C 1.330 176.146 174.900 -0.142 0.000 1.166 44 G CA 0.335 45.352 45.100 -0.138 0.000 0.793 44 G HN 0.441 nan 8.290 nan 0.000 0.533 45 L N 0.581 121.697 121.223 -0.179 0.000 2.141 45 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 45 L C 2.682 179.525 176.870 -0.045 0.000 1.094 45 L CA 0.056 54.810 54.840 -0.142 0.000 0.763 45 L CB -0.433 41.518 42.059 -0.181 0.000 0.908 45 L HN 0.065 nan 8.230 nan 0.000 0.437 46 I N 0.882 121.451 120.570 -0.001 0.000 2.076 46 I HA -0.223 3.947 4.170 -0.000 0.000 0.237 46 I C 2.754 178.889 176.117 0.029 0.000 1.059 46 I CA 1.907 63.229 61.300 0.036 0.000 1.317 46 I CB -2.003 36.038 38.000 0.067 0.000 1.037 46 I HN 0.246 nan 8.210 nan 0.000 0.398 47 G N 1.079 109.896 108.800 0.028 0.000 2.649 47 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 47 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 47 G C 1.848 176.763 174.900 0.026 0.000 1.189 47 G CA 1.415 46.538 45.100 0.038 0.000 0.777 47 G HN 0.398 nan 8.290 nan 0.000 0.602 48 L N 0.269 121.491 121.223 -0.002 0.000 2.131 48 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 48 L C 2.926 179.804 176.870 0.013 0.000 1.092 48 L CA 1.167 56.007 54.840 -0.000 0.000 0.759 48 L CB -0.165 41.877 42.059 -0.029 0.000 0.903 48 L HN 0.107 nan 8.230 nan 0.000 0.435 49 V N -1.321 118.598 119.914 0.009 0.000 2.295 49 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 49 V C 2.419 178.543 176.094 0.049 0.000 1.049 49 V CA 1.756 64.064 62.300 0.013 0.000 1.024 49 V CB -0.245 31.576 31.823 -0.002 0.000 0.648 49 V HN 0.306 nan 8.190 nan 0.000 0.447 50 V N -0.549 119.405 119.914 0.067 0.000 2.392 50 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 50 V C 2.392 178.558 176.094 0.120 0.000 1.059 50 V CA 1.930 64.305 62.300 0.125 0.000 1.051 50 V CB -0.306 31.582 31.823 0.108 0.000 0.658 50 V HN 0.402 nan 8.190 nan 0.000 0.455 51 V N -0.629 119.321 119.914 0.061 0.000 2.358 51 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 51 V C 2.232 178.316 176.094 -0.016 0.000 1.047 51 V CA 1.843 64.151 62.300 0.014 0.000 1.035 51 V CB -0.293 31.535 31.823 0.007 0.000 0.658 51 V HN 0.444 nan 8.190 nan 0.000 0.452 52 L N -1.598 119.642 121.223 0.028 0.000 2.141 52 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 52 L C 2.427 179.354 176.870 0.095 0.000 1.094 52 L CA 1.565 56.431 54.840 0.043 0.000 0.763 52 L CB -0.526 41.564 42.059 0.051 0.000 0.908 52 L HN 0.406 nan 8.230 nan 0.000 0.437 53 Y N 1.021 121.295 120.300 -0.043 0.000 2.114 53 Y HA -0.265 4.284 4.550 -0.000 0.000 0.284 53 Y C 2.705 178.511 175.900 -0.157 0.000 1.143 53 Y CA 1.938 60.014 58.100 -0.041 0.000 1.135 53 Y CB -0.815 37.639 38.460 -0.009 0.000 0.980 53 Y HN 0.101 nan 8.280 nan 0.000 0.499 54 T N 0.989 115.418 114.554 -0.208 0.000 2.665 54 T HA -0.289 4.061 4.350 -0.000 0.000 0.268 54 T C 2.061 176.491 174.700 -0.450 0.000 1.035 54 T CA 2.243 64.081 62.100 -0.437 0.000 1.151 54 T CB -0.441 68.352 68.868 -0.126 0.000 0.862 54 T HN 0.344 nan 8.240 nan 0.000 0.438 55 M N -0.164 119.223 119.600 -0.354 0.000 2.213 55 M HA 0.017 4.496 4.480 -0.000 0.000 0.263 55 M C 2.077 178.171 176.300 -0.342 0.000 1.062 55 M CA 1.463 56.410 55.300 -0.589 0.000 1.105 55 M CB -0.397 31.893 32.600 -0.516 0.000 1.385 55 M HN 0.231 nan 8.290 nan 0.000 0.417 56 F N 0.706 120.498 119.950 -0.263 0.000 2.234 56 F HA 0.129 4.656 4.527 -0.000 0.000 0.296 56 F C 2.067 177.749 175.800 -0.198 0.000 1.089 56 F CA 1.272 59.222 58.000 -0.084 0.000 1.343 56 F CB -0.700 38.285 39.000 -0.025 0.000 1.040 56 F HN 0.007 nan 8.300 nan 0.000 0.498 57 G N 0.704 109.141 108.800 -0.606 0.000 2.524 57 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.215 57 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.215 57 G C 1.528 176.112 174.900 -0.528 0.000 1.239 57 G CA 0.771 45.198 45.100 -1.121 0.000 0.798 57 G HN 0.546 nan 8.290 nan 0.000 0.557 58 W N 0.683 121.531 121.300 -0.754 0.000 2.277 58 W HA -0.176 4.484 4.660 -0.000 0.000 0.327 58 W C 2.171 178.688 176.519 -0.003 0.000 1.284 58 W CA 1.774 59.028 57.345 -0.152 0.000 1.277 58 W CB -0.849 28.410 29.460 -0.335 0.000 1.141 58 W HN 0.363 nan 8.180 nan 0.000 0.482 59 W N 0.336 121.764 121.300 0.214 0.000 2.467 59 W HA -0.067 4.593 4.660 -0.000 0.000 0.275 59 W C 2.801 179.327 176.519 0.011 0.000 1.239 59 W CA 1.509 58.929 57.345 0.125 0.000 1.266 59 W CB -1.485 27.999 29.460 0.039 0.000 1.112 59 W HN -0.120 nan 8.180 nan 0.000 0.576 60 S N 0.354 116.081 115.700 0.045 0.000 2.356 60 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 60 S C 1.315 175.961 174.600 0.076 0.000 1.032 60 S CA 1.794 59.945 58.200 -0.083 0.000 1.005 60 S CB -0.270 62.739 63.200 -0.318 0.000 0.867 60 S HN 0.096 nan 8.310 nan 0.000 0.449 61 D N 0.691 121.194 120.400 0.173 0.000 2.218 61 D HA -0.051 4.588 4.640 -0.000 0.000 0.204 61 D C 1.847 178.269 176.300 0.203 0.000 0.976 61 D CA 0.469 54.590 54.000 0.201 0.000 0.853 61 D CB -0.304 40.664 40.800 0.280 0.000 0.939 61 D HN 0.201 nan 8.370 nan 0.000 0.481 62 V N 0.088 120.168 119.914 0.277 0.000 2.307 62 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 62 V C 2.551 178.763 176.094 0.196 0.000 1.045 62 V CA 0.997 63.487 62.300 0.316 0.000 1.024 62 V CB -0.438 31.654 31.823 0.448 0.000 0.651 62 V HN 0.074 nan 8.190 nan 0.000 0.449 63 V N -0.104 119.884 119.914 0.122 0.000 2.237 63 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 63 V C 2.578 178.648 176.094 -0.040 0.000 1.046 63 V CA 2.674 64.976 62.300 0.004 0.000 1.007 63 V CB -1.211 30.632 31.823 0.033 0.000 0.638 63 V HN 0.621 nan 8.190 nan 0.000 0.445 64 T N -0.074 114.490 114.554 0.017 0.000 2.602 64 T HA -0.366 3.984 4.350 -0.000 0.000 0.264 64 T C 1.753 176.450 174.700 -0.004 0.000 1.085 64 T CA 2.387 64.491 62.100 0.007 0.000 1.164 64 T CB -0.489 68.408 68.868 0.049 0.000 0.860 64 T HN 0.619 nan 8.240 nan 0.000 0.442 65 E N 0.411 120.650 120.200 0.065 0.000 2.130 65 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 65 E C 2.484 179.092 176.600 0.014 0.000 0.998 65 E CA 1.318 57.788 56.400 0.117 0.000 0.806 65 E CB -0.207 29.688 29.700 0.326 0.000 0.738 65 E HN 0.481 nan 8.360 nan 0.000 0.459 66 S N 0.477 116.061 115.700 -0.193 0.000 2.383 66 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 66 S C 1.973 176.400 174.600 -0.288 0.000 1.026 66 S CA 0.589 58.440 58.200 -0.582 0.000 0.981 66 S CB -0.131 62.429 63.200 -1.066 0.000 0.818 66 S HN 0.192 nan 8.310 nan 0.000 0.472 67 L N 0.968 122.058 121.223 -0.220 0.000 2.141 67 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 67 L C 2.352 179.155 176.870 -0.111 0.000 1.094 67 L CA 1.176 55.910 54.840 -0.177 0.000 0.763 67 L CB -0.610 41.328 42.059 -0.202 0.000 0.908 67 L HN 0.389 nan 8.230 nan 0.000 0.437 68 E N 0.580 120.731 120.200 -0.081 0.000 2.515 68 E HA -0.040 4.310 4.350 -0.000 0.000 0.201 68 E C 1.273 177.837 176.600 -0.060 0.000 1.071 68 E CA 0.495 56.861 56.400 -0.057 0.000 0.880 68 E CB -0.095 29.582 29.700 -0.038 0.000 0.828 68 E HN 0.581 nan 8.360 nan 0.000 0.540 69 G N 2.129 110.892 108.800 -0.061 0.000 2.176 69 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 69 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 69 G C 0.382 175.270 174.900 -0.021 0.000 1.024 69 G CA 0.436 45.514 45.100 -0.036 0.000 0.755 69 G HN 0.253 nan 8.290 nan 0.000 0.507 70 D N -0.336 120.043 120.400 -0.036 0.000 2.224 70 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 70 D C 1.199 177.520 176.300 0.034 0.000 0.965 70 D CA 0.450 54.358 54.000 -0.153 0.000 0.852 70 D CB -0.129 40.382 40.800 -0.482 0.000 0.947 70 D HN 0.713 nan 8.370 nan 0.000 0.494 71 H N 1.279 120.341 119.070 -0.014 0.000 3.792 71 H HA 0.061 4.616 4.556 -0.000 0.000 0.216 71 H C 0.216 175.573 175.328 0.049 0.000 1.525 71 H CA -0.119 55.966 56.048 0.062 0.000 1.309 71 H CB -0.381 29.425 29.762 0.073 0.000 1.540 71 H HN -0.098 nan 8.280 nan 0.000 0.711 72 T N 2.211 116.827 114.554 0.103 0.000 2.908 72 T HA -0.075 4.275 4.350 -0.000 0.000 0.325 72 T C -0.986 173.751 174.700 0.061 0.000 1.092 72 T CA -1.194 60.941 62.100 0.058 0.000 1.125 72 T CB 0.857 69.741 68.868 0.027 0.000 1.016 72 T HN 0.399 nan 8.240 nan 0.000 0.550 73 P HA -0.254 nan 4.420 nan 0.000 0.222 73 P C 1.752 179.086 177.300 0.058 0.000 1.147 73 P CA 2.218 65.345 63.100 0.045 0.000 0.958 73 P CB -0.506 31.208 31.700 0.023 0.000 0.788 74 V N -2.860 117.088 119.914 0.056 0.000 2.307 74 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 74 V C 2.439 178.624 176.094 0.152 0.000 1.045 74 V CA 2.068 64.437 62.300 0.116 0.000 1.024 74 V CB -1.963 29.954 31.823 0.157 0.000 0.651 74 V HN -0.066 nan 8.190 nan 0.000 0.449 75 V N 1.001 120.996 119.914 0.134 0.000 2.278 75 V HA -0.327 3.793 4.120 -0.000 0.000 0.251 75 V C 3.008 179.119 176.094 0.027 0.000 1.062 75 V CA 2.893 65.257 62.300 0.107 0.000 1.038 75 V CB -1.014 30.857 31.823 0.081 0.000 0.646 75 V HN 0.543 nan 8.190 nan 0.000 0.447 76 R N -0.800 119.714 120.500 0.023 0.000 2.189 76 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 76 R C 2.098 178.455 176.300 0.094 0.000 1.092 76 R CA 1.078 57.200 56.100 0.035 0.000 0.989 76 R CB -0.315 30.037 30.300 0.086 0.000 0.876 76 R HN 0.409 nan 8.270 nan 0.000 0.457 77 L N -0.089 121.206 121.223 0.120 0.000 2.341 77 L HA 0.153 4.493 4.340 -0.000 0.000 0.214 77 L C 1.978 178.993 176.870 0.242 0.000 1.115 77 L CA 1.231 56.160 54.840 0.149 0.000 0.820 77 L CB -0.238 41.889 42.059 0.114 0.000 0.944 77 L HN 0.086 nan 8.230 nan 0.000 0.452 78 G N -0.415 108.527 108.800 0.236 0.000 2.403 78 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 78 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 78 G C 1.533 176.597 174.900 0.274 0.000 1.154 78 G CA 0.856 46.124 45.100 0.281 0.000 0.784 78 G HN 0.376 nan 8.290 nan 0.000 0.538 79 L N -0.254 121.092 121.223 0.205 0.000 2.027 79 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 79 L C 3.198 180.254 176.870 0.310 0.000 1.074 79 L CA 1.042 56.008 54.840 0.210 0.000 0.745 79 L CB -0.323 41.803 42.059 0.112 0.000 0.898 79 L HN 0.135 nan 8.230 nan 0.000 0.433 80 R N -1.265 119.424 120.500 0.316 0.000 2.091 80 R HA -0.236 4.104 4.340 -0.000 0.000 0.238 80 R C 2.116 178.730 176.300 0.524 0.000 1.136 80 R CA 1.796 58.166 56.100 0.450 0.000 0.959 80 R CB -0.483 30.054 30.300 0.395 0.000 0.856 80 R HN 0.392 nan 8.270 nan 0.000 0.437 81 W N 1.046 122.471 121.300 0.210 0.000 2.380 81 W HA -0.006 4.654 4.660 -0.000 0.000 0.317 81 W C 2.268 178.873 176.519 0.144 0.000 1.196 81 W CA 1.540 58.967 57.345 0.136 0.000 1.307 81 W CB -1.215 28.304 29.460 0.099 0.000 1.157 81 W HN 0.166 nan 8.180 nan 0.000 0.483 82 G N 0.241 109.251 108.800 0.349 0.000 2.631 82 G HA2 -0.399 3.560 3.960 -0.000 0.000 0.219 82 G HA3 -0.399 3.560 3.960 -0.000 0.000 0.219 82 G C 1.602 176.653 174.900 0.251 0.000 1.214 82 G CA 1.366 46.589 45.100 0.204 0.000 0.785 82 G HN 0.232 nan 8.290 nan 0.000 0.596 83 F N 1.392 121.468 119.950 0.209 0.000 2.147 83 F HA -0.099 4.428 4.527 -0.000 0.000 0.301 83 F C 2.640 178.585 175.800 0.241 0.000 1.084 83 F CA 1.369 59.494 58.000 0.209 0.000 1.268 83 F CB -0.074 39.065 39.000 0.232 0.000 1.009 83 F HN 0.117 nan 8.300 nan 0.000 0.486 84 I N -0.482 120.279 120.570 0.318 0.000 2.614 84 I HA -0.278 3.892 4.170 -0.000 0.000 0.258 84 I C 1.997 178.141 176.117 0.045 0.000 1.189 84 I CA 0.921 62.294 61.300 0.123 0.000 1.462 84 I CB -0.543 37.494 38.000 0.061 0.000 1.092 84 I HN 0.183 nan 8.210 nan 0.000 0.442 85 L N -0.505 120.759 121.223 0.069 0.000 2.179 85 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 85 L C 2.525 179.366 176.870 -0.048 0.000 1.096 85 L CA 0.925 55.761 54.840 -0.007 0.000 0.779 85 L CB -0.660 41.380 42.059 -0.032 0.000 0.922 85 L HN 0.117 nan 8.230 nan 0.000 0.443 86 F N 1.251 121.067 119.950 -0.224 0.000 2.126 86 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 86 F C 2.218 177.818 175.800 -0.333 0.000 1.096 86 F CA 1.616 59.426 58.000 -0.317 0.000 1.255 86 F CB -0.088 38.552 39.000 -0.600 0.000 0.997 86 F HN -0.111 nan 8.300 nan 0.000 0.479 87 I N -0.383 120.048 120.570 -0.232 0.000 2.830 87 I HA -0.267 3.903 4.170 -0.000 0.000 0.263 87 I C 2.119 177.947 176.117 -0.481 0.000 1.230 87 I CA 0.798 61.817 61.300 -0.469 0.000 1.480 87 I CB -0.303 37.491 38.000 -0.342 0.000 1.095 87 I HN 0.250 nan 8.210 nan 0.000 0.455 88 M N -0.152 119.283 119.600 -0.274 0.000 2.288 88 M HA -0.112 4.368 4.480 -0.000 0.000 0.266 88 M C 2.580 178.776 176.300 -0.174 0.000 1.072 88 M CA 1.525 56.711 55.300 -0.189 0.000 1.132 88 M CB -0.245 32.288 32.600 -0.111 0.000 1.386 88 M HN 0.300 nan 8.290 nan 0.000 0.432 89 S N 0.323 115.890 115.700 -0.221 0.000 2.368 89 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 89 S C 1.663 176.168 174.600 -0.158 0.000 1.029 89 S CA 0.927 59.011 58.200 -0.193 0.000 0.988 89 S CB -0.547 62.501 63.200 -0.253 0.000 0.838 89 S HN 0.419 nan 8.310 nan 0.000 0.462 90 E N 1.303 121.306 120.200 -0.329 0.000 2.033 90 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 90 E C 2.341 179.058 176.600 0.195 0.000 1.011 90 E CA 1.450 57.776 56.400 -0.123 0.000 0.815 90 E CB -0.872 28.529 29.700 -0.498 0.000 0.755 90 E HN 0.411 nan 8.360 nan 0.000 0.451 91 V N 1.856 121.761 119.914 -0.016 0.000 2.278 91 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 91 V C 2.421 178.675 176.094 0.267 0.000 1.062 91 V CA 1.812 64.233 62.300 0.202 0.000 1.038 91 V CB -0.440 31.412 31.823 0.048 0.000 0.646 91 V HN 0.317 nan 8.190 nan 0.000 0.447 92 M N -1.510 118.193 119.600 0.172 0.000 2.358 92 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 92 M C 2.081 178.563 176.300 0.303 0.000 1.064 92 M CA 1.528 56.935 55.300 0.179 0.000 1.093 92 M CB -1.266 31.389 32.600 0.092 0.000 1.401 92 M HN 0.480 nan 8.290 nan 0.000 0.440 93 F N 0.504 120.577 119.950 0.206 0.000 2.206 93 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 93 F C 1.824 177.736 175.800 0.187 0.000 1.090 93 F CA 0.939 59.031 58.000 0.153 0.000 1.323 93 F CB -0.667 38.444 39.000 0.185 0.000 1.028 93 F HN -0.043 nan 8.300 nan 0.000 0.492 94 F N 0.708 120.823 119.950 0.276 0.000 2.234 94 F HA -0.129 4.397 4.527 -0.000 0.000 0.299 94 F C 2.985 179.063 175.800 0.463 0.000 1.087 94 F CA 1.430 59.666 58.000 0.395 0.000 1.340 94 F CB -1.140 38.132 39.000 0.454 0.000 1.031 94 F HN 0.107 nan 8.300 nan 0.000 0.500 95 S N 0.307 116.281 115.700 0.457 0.000 2.400 95 S HA -0.252 4.218 4.470 -0.000 0.000 0.232 95 S C 2.242 177.057 174.600 0.359 0.000 1.025 95 S CA 1.076 59.485 58.200 0.348 0.000 0.993 95 S CB -0.826 62.495 63.200 0.201 0.000 0.808 95 S HN 0.264 nan 8.310 nan 0.000 0.478 96 A N 0.715 123.640 122.820 0.175 0.000 1.898 96 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 96 A C 1.899 179.414 177.584 -0.116 0.000 1.181 96 A CA 1.159 53.184 52.037 -0.021 0.000 0.620 96 A CB -1.236 17.548 19.000 -0.359 0.000 0.819 96 A HN 0.784 nan 8.150 nan 0.000 0.442 97 W N -1.259 120.092 121.300 0.086 0.000 2.381 97 W HA -0.035 4.625 4.660 -0.000 0.000 0.321 97 W C 2.066 178.636 176.519 0.085 0.000 1.196 97 W CA 0.616 57.955 57.345 -0.010 0.000 1.304 97 W CB -0.870 28.453 29.460 -0.228 0.000 1.166 97 W HN 0.297 nan 8.180 nan 0.000 0.473 98 F N -0.635 119.556 119.950 0.402 0.000 2.063 98 F HA -0.337 4.190 4.527 -0.000 0.000 0.298 98 F C 2.255 178.385 175.800 0.550 0.000 1.105 98 F CA 1.812 60.073 58.000 0.434 0.000 1.215 98 F CB -1.361 37.929 39.000 0.484 0.000 0.972 98 F HN -0.031 nan 8.300 nan 0.000 0.483 99 W N 0.914 122.464 121.300 0.417 0.000 2.304 99 W HA -0.271 4.388 4.660 -0.000 0.000 0.315 99 W C 2.770 179.390 176.519 0.169 0.000 1.233 99 W CA 1.912 59.412 57.345 0.258 0.000 1.261 99 W CB -1.252 28.278 29.460 0.117 0.000 1.150 99 W HN 0.051 nan 8.180 nan 0.000 0.494 100 S N -0.486 115.383 115.700 0.282 0.000 2.348 100 S HA -0.244 4.226 4.470 -0.000 0.000 0.221 100 S C 1.984 176.662 174.600 0.130 0.000 1.033 100 S CA 1.603 59.851 58.200 0.080 0.000 1.010 100 S CB -1.147 62.125 63.200 0.120 0.000 0.891 100 S HN 0.227 nan 8.310 nan 0.000 0.442 101 F N 1.442 121.419 119.950 0.045 0.000 2.043 101 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 101 F C 1.708 177.389 175.800 -0.199 0.000 1.121 101 F CA 2.029 59.950 58.000 -0.133 0.000 1.199 101 F CB -0.793 37.994 39.000 -0.356 0.000 0.968 101 F HN 0.277 nan 8.300 nan 0.000 0.478 102 F N 0.686 120.750 119.950 0.190 0.000 2.307 102 F HA -0.185 4.342 4.527 -0.000 0.000 0.301 102 F C 2.444 178.206 175.800 -0.064 0.000 1.076 102 F CA 1.672 59.684 58.000 0.020 0.000 1.383 102 F CB -0.697 38.369 39.000 0.109 0.000 1.055 102 F HN 0.012 nan 8.300 nan 0.000 0.526 103 K N -0.165 120.308 120.400 0.121 0.000 2.137 103 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 103 K C 1.657 178.215 176.600 -0.071 0.000 1.052 103 K CA 1.335 57.666 56.287 0.074 0.000 0.961 103 K CB -0.366 32.151 32.500 0.028 0.000 0.741 103 K HN 0.320 nan 8.250 nan 0.000 0.452 104 H N -0.638 118.389 119.070 -0.072 0.000 2.502 104 H HA 0.113 4.669 4.556 -0.000 0.000 0.283 104 H C 1.685 176.854 175.328 -0.264 0.000 1.015 104 H CA 0.772 56.763 56.048 -0.095 0.000 1.298 104 H CB 0.389 30.121 29.762 -0.049 0.000 1.411 104 H HN 0.300 nan 8.280 nan 0.000 0.556 105 A N 0.255 122.779 122.820 -0.494 0.000 2.067 105 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 105 A C 1.974 179.229 177.584 -0.549 0.000 1.156 105 A CA 0.699 52.098 52.037 -1.064 0.000 0.683 105 A CB -0.104 17.984 19.000 -1.519 0.000 0.808 105 A HN 0.298 nan 8.150 nan 0.000 0.455 106 L N -2.537 118.463 121.223 -0.372 0.000 2.262 106 L HA 0.122 4.462 4.340 -0.000 0.000 0.197 106 L C -0.012 176.481 176.870 -0.628 0.000 1.073 106 L CA 0.514 55.014 54.840 -0.567 0.000 0.800 106 L CB 0.085 41.603 42.059 -0.901 0.000 0.987 106 L HN 0.424 nan 8.230 nan 0.000 0.470 107 Y N 0.265 120.590 120.300 0.042 0.000 2.863 107 Y HA 0.362 4.912 4.550 -0.000 0.000 0.348 107 Y C -2.414 173.539 175.900 0.087 0.000 1.028 107 Y CA -3.699 54.436 58.100 0.059 0.000 1.213 107 Y CB -0.304 38.189 38.460 0.054 0.000 1.120 107 Y HN -0.037 nan 8.280 nan 0.000 0.598 108 P HA 0.157 nan 4.420 nan 0.000 0.279 108 P C -0.100 177.288 177.300 0.148 0.000 1.239 108 P CA -0.234 62.967 63.100 0.168 0.000 0.789 108 P CB 0.867 32.655 31.700 0.147 0.000 0.933 109 M N 1.859 121.538 119.600 0.131 0.000 2.217 109 M HA 0.520 4.999 4.480 -0.000 0.000 0.354 109 M C 0.821 177.156 176.300 0.058 0.000 1.225 109 M CA 0.304 55.659 55.300 0.092 0.000 1.137 109 M CB 0.073 32.716 32.600 0.072 0.000 1.576 109 M HN 0.531 nan 8.290 nan 0.000 0.461 110 G N 2.569 111.398 108.800 0.050 0.000 2.742 110 G HA2 0.523 4.483 3.960 -0.000 0.000 0.296 110 G HA3 0.523 4.483 3.960 -0.000 0.000 0.296 110 G C -2.558 172.359 174.900 0.028 0.000 1.436 110 G CA -1.009 44.111 45.100 0.033 0.000 0.928 110 G HN 0.368 nan 8.290 nan 0.000 0.520 111 P HA -0.222 nan 4.420 nan 0.000 0.225 111 P C 0.853 178.163 177.300 0.016 0.000 1.155 111 P CA 1.532 64.641 63.100 0.014 0.000 0.863 111 P CB 0.338 32.044 31.700 0.009 0.000 0.774 112 E N -1.859 118.353 120.200 0.021 0.000 2.569 112 E HA 0.165 4.515 4.350 -0.000 0.000 0.205 112 E C -0.100 176.515 176.600 0.025 0.000 1.006 112 E CA -0.187 56.224 56.400 0.020 0.000 0.985 112 E CB 0.191 29.902 29.700 0.018 0.000 1.060 112 E HN 0.131 nan 8.360 nan 0.000 0.460 113 S N 3.168 118.887 115.700 0.031 0.000 2.549 113 S HA 0.049 4.518 4.470 -0.000 0.000 0.286 113 S C -1.093 173.522 174.600 0.026 0.000 1.314 113 S CA -0.686 57.537 58.200 0.038 0.000 1.062 113 S CB 0.586 63.816 63.200 0.050 0.000 0.865 113 S HN 0.278 nan 8.310 nan 0.000 0.498 114 P HA 0.239 nan 4.420 nan 0.000 0.267 114 P C 1.018 178.326 177.300 0.014 0.000 1.289 114 P CA 0.077 63.188 63.100 0.019 0.000 0.866 114 P CB 0.025 31.723 31.700 -0.004 0.000 1.309 115 I N 0.178 120.756 120.570 0.012 0.000 2.091 115 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 115 I C 1.228 177.360 176.117 0.025 0.000 1.046 115 I CA 1.510 62.818 61.300 0.013 0.000 1.306 115 I CB -0.514 37.494 38.000 0.012 0.000 1.018 115 I HN -0.075 nan 8.210 nan 0.000 0.404 116 I N 0.974 121.564 120.570 0.033 0.000 2.433 116 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 116 I C -0.624 175.529 176.117 0.060 0.000 1.001 116 I CA -0.473 60.853 61.300 0.045 0.000 1.119 116 I CB 1.404 39.425 38.000 0.035 0.000 1.289 116 I HN 0.063 nan 8.210 nan 0.000 0.438 117 D N 4.011 124.461 120.400 0.083 0.000 2.312 117 D HA 0.370 5.010 4.640 -0.000 0.000 0.248 117 D C 0.630 176.975 176.300 0.075 0.000 1.086 117 D CA -0.098 53.963 54.000 0.102 0.000 0.948 117 D CB 1.848 42.739 40.800 0.151 0.000 1.162 117 D HN 0.676 nan 8.370 nan 0.000 0.446 118 G N -0.023 108.822 108.800 0.075 0.000 2.679 118 G HA2 0.417 4.377 3.960 -0.000 0.000 0.202 118 G HA3 0.417 4.377 3.960 -0.000 0.000 0.202 118 G C -0.215 174.717 174.900 0.052 0.000 1.566 118 G CA -0.135 44.995 45.100 0.052 0.000 1.074 118 G HN 0.409 nan 8.290 nan 0.000 0.564 119 I N -0.803 119.791 120.570 0.041 0.000 2.545 119 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 119 I C -1.208 174.945 176.117 0.060 0.000 1.040 119 I CA -0.443 60.875 61.300 0.030 0.000 1.068 119 I CB 2.271 40.257 38.000 -0.022 0.000 1.251 119 I HN 0.341 nan 8.210 nan 0.000 0.424 120 F N 6.869 126.762 119.950 -0.095 0.000 2.565 120 F HA 0.805 5.332 4.527 -0.000 0.000 0.313 120 F C -2.492 173.212 175.800 -0.160 0.000 1.091 120 F CA -2.181 55.746 58.000 -0.123 0.000 0.915 120 F CB 1.401 40.316 39.000 -0.142 0.000 1.208 120 F HN 0.262 nan 8.300 nan 0.000 0.453 121 P HA 0.275 nan 4.420 nan 0.000 0.270 121 P C -2.749 174.162 177.300 -0.648 0.000 1.223 121 P CA -0.999 61.199 63.100 -1.503 0.000 0.785 121 P CB -0.230 30.740 31.700 -1.217 0.000 0.923 122 P HA -0.004 nan 4.420 nan 0.000 0.264 122 P C -0.101 177.048 177.300 -0.252 0.000 1.183 122 P CA 0.298 63.246 63.100 -0.253 0.000 0.763 122 P CB 0.180 31.772 31.700 -0.180 0.000 0.807 123 E N 2.494 122.597 120.200 -0.162 0.000 2.694 123 E HA 0.150 4.500 4.350 -0.000 0.000 0.250 123 E C 1.481 177.995 176.600 -0.144 0.000 0.963 123 E CA 1.903 58.221 56.400 -0.137 0.000 0.949 123 E CB -0.922 28.724 29.700 -0.089 0.000 0.911 123 E HN 0.722 nan 8.360 nan 0.000 0.500 124 G N 4.160 112.868 108.800 -0.154 0.000 2.162 124 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 124 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 124 G C 0.265 175.056 174.900 -0.181 0.000 0.976 124 G CA 0.086 45.100 45.100 -0.143 0.000 0.655 124 G HN 0.477 nan 8.290 nan 0.000 0.533 125 I N 0.947 121.353 120.570 -0.273 0.000 2.472 125 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 125 I C 0.775 176.665 176.117 -0.378 0.000 1.016 125 I CA -0.610 60.463 61.300 -0.379 0.000 1.348 125 I CB 1.278 38.871 38.000 -0.677 0.000 1.417 125 I HN 0.018 nan 8.210 nan 0.000 0.521 126 I N 5.622 126.014 120.570 -0.296 0.000 2.428 126 I HA 0.079 4.249 4.170 -0.000 0.000 0.279 126 I C 0.467 176.432 176.117 -0.253 0.000 1.040 126 I CA -0.501 60.647 61.300 -0.254 0.000 1.171 126 I CB 1.157 39.042 38.000 -0.190 0.000 1.312 126 I HN 0.591 nan 8.210 nan 0.000 0.470 127 T N 2.135 116.513 114.554 -0.294 0.000 2.937 127 T HA 0.201 4.551 4.350 -0.000 0.000 0.316 127 T C 0.068 174.788 174.700 0.034 0.000 1.079 127 T CA -0.200 61.815 62.100 -0.142 0.000 1.131 127 T CB 0.452 69.239 68.868 -0.135 0.000 1.000 127 T HN 0.048 nan 8.240 nan 0.000 0.549 128 F N 0.712 120.695 119.950 0.053 0.000 2.399 128 F HA 0.290 4.817 4.527 -0.000 0.000 0.313 128 F C 1.227 177.107 175.800 0.133 0.000 1.202 128 F CA -0.775 57.305 58.000 0.133 0.000 1.192 128 F CB 0.256 39.425 39.000 0.283 0.000 1.256 128 F HN 0.585 nan 8.300 nan 0.000 0.558 129 D N 2.209 122.828 120.400 0.366 0.000 2.325 129 D HA 0.164 4.804 4.640 -0.000 0.000 0.251 129 D C -1.813 174.609 176.300 0.203 0.000 1.196 129 D CA -2.216 51.937 54.000 0.255 0.000 0.866 129 D CB 1.227 42.178 40.800 0.251 0.000 1.101 129 D HN 0.051 nan 8.370 nan 0.000 0.476 130 P HA -0.058 nan 4.420 nan 0.000 0.220 130 P C 0.449 177.488 177.300 -0.435 0.000 1.148 130 P CA 1.032 63.873 63.100 -0.432 0.000 0.803 130 P CB -0.009 31.120 31.700 -0.952 0.000 0.782 131 W N -2.552 118.866 121.300 0.197 0.000 3.239 131 W HA 0.263 4.923 4.660 -0.000 0.000 0.368 131 W C 2.040 178.678 176.519 0.198 0.000 1.154 131 W CA -0.244 57.217 57.345 0.193 0.000 1.860 131 W CB -0.960 28.593 29.460 0.155 0.000 1.094 131 W HN 0.187 nan 8.180 nan 0.000 0.643 132 H N -0.711 118.511 119.070 0.253 0.000 2.393 132 H HA 0.121 4.676 4.556 -0.000 0.000 0.307 132 H C 1.621 177.040 175.328 0.153 0.000 1.038 132 H CA 1.237 57.403 56.048 0.197 0.000 1.351 132 H CB 0.013 29.885 29.762 0.183 0.000 1.464 132 H HN 0.019 nan 8.280 nan 0.000 0.575 133 L N -0.002 121.209 121.223 -0.020 0.000 2.526 133 L HA 0.341 4.681 4.340 -0.000 0.000 0.210 133 L C -1.188 175.676 176.870 -0.010 0.000 1.048 133 L CA -0.037 54.746 54.840 -0.095 0.000 0.852 133 L CB -0.324 41.768 42.059 0.055 0.000 1.128 133 L HN 0.127 nan 8.230 nan 0.000 0.482 134 P HA -0.213 nan 4.420 nan 0.000 0.215 134 P C 1.869 179.247 177.300 0.130 0.000 1.163 134 P CA 1.448 64.531 63.100 -0.028 0.000 0.894 134 P CB -0.009 31.575 31.700 -0.195 0.000 0.791 135 L N -1.197 120.119 121.223 0.155 0.000 2.131 135 L HA -0.141 4.198 4.340 -0.000 0.000 0.210 135 L C 2.159 179.031 176.870 0.003 0.000 1.092 135 L CA 1.675 56.549 54.840 0.056 0.000 0.759 135 L CB -1.304 40.890 42.059 0.226 0.000 0.903 135 L HN -0.104 nan 8.230 nan 0.000 0.435 136 I N -0.259 120.319 120.570 0.014 0.000 2.127 136 I HA -0.300 3.869 4.170 -0.000 0.000 0.241 136 I C 2.115 178.188 176.117 -0.073 0.000 1.075 136 I CA 1.300 62.588 61.300 -0.019 0.000 1.334 136 I CB -1.407 36.612 38.000 0.032 0.000 1.040 136 I HN 0.365 nan 8.210 nan 0.000 0.405 137 N N 0.241 118.901 118.700 -0.066 0.000 2.381 137 N HA -0.093 4.646 4.740 -0.000 0.000 0.182 137 N C 1.718 177.281 175.510 0.089 0.000 1.025 137 N CA 1.186 54.157 53.050 -0.131 0.000 0.888 137 N CB -0.121 38.100 38.487 -0.443 0.000 0.965 137 N HN 0.377 nan 8.380 nan 0.000 0.438 138 T N 1.047 115.687 114.554 0.143 0.000 2.978 138 T HA 0.152 4.502 4.350 -0.000 0.000 0.262 138 T C 2.050 176.734 174.700 -0.026 0.000 1.063 138 T CA 0.257 62.424 62.100 0.111 0.000 1.140 138 T CB 0.201 68.841 68.868 -0.381 0.000 0.886 138 T HN 0.129 nan 8.240 nan 0.000 0.470 139 L N 0.207 121.400 121.223 -0.051 0.000 2.179 139 L HA 0.133 4.473 4.340 -0.000 0.000 0.208 139 L C 2.283 179.124 176.870 -0.050 0.000 1.096 139 L CA 0.873 55.686 54.840 -0.046 0.000 0.779 139 L CB -0.447 41.590 42.059 -0.038 0.000 0.922 139 L HN 0.244 nan 8.230 nan 0.000 0.443 140 I N -0.291 120.238 120.570 -0.068 0.000 2.315 140 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 140 I C 2.332 178.434 176.117 -0.024 0.000 1.117 140 I CA 1.236 62.488 61.300 -0.079 0.000 1.404 140 I CB 0.043 37.959 38.000 -0.139 0.000 1.071 140 I HN 0.225 nan 8.210 nan 0.000 0.419 141 L N -0.360 120.843 121.223 -0.033 0.000 2.071 141 L HA -0.137 4.203 4.340 -0.000 0.000 0.201 141 L C 2.482 179.326 176.870 -0.044 0.000 1.076 141 L CA 0.971 55.753 54.840 -0.097 0.000 0.755 141 L CB -0.519 41.369 42.059 -0.284 0.000 0.915 141 L HN 0.192 nan 8.230 nan 0.000 0.445 142 L N -0.401 120.796 121.223 -0.043 0.000 2.010 142 L HA -0.405 3.935 4.340 -0.000 0.000 0.219 142 L C 2.970 179.843 176.870 0.005 0.000 1.077 142 L CA 1.788 56.612 54.840 -0.027 0.000 0.773 142 L CB -0.848 41.199 42.059 -0.020 0.000 0.892 142 L HN 0.542 nan 8.230 nan 0.000 0.436 143 C N -0.662 118.638 119.300 0.000 0.000 2.359 143 C HA -0.282 4.178 4.460 -0.000 0.000 0.279 143 C C 3.359 178.369 174.990 0.033 0.000 1.191 143 C CA 1.807 60.827 59.018 0.004 0.000 1.764 143 C CB -0.697 27.026 27.740 -0.028 0.000 2.026 143 C HN 0.642 nan 8.230 nan 0.000 0.442 144 S N 0.052 115.790 115.700 0.062 0.000 2.372 144 S HA -0.132 4.337 4.470 -0.000 0.000 0.227 144 S C 1.969 176.677 174.600 0.179 0.000 1.044 144 S CA 2.442 60.712 58.200 0.117 0.000 1.050 144 S CB -1.084 62.272 63.200 0.260 0.000 0.901 144 S HN 0.883 nan 8.310 nan 0.000 0.447 145 G N 0.427 109.376 108.800 0.248 0.000 2.599 145 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.219 145 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.219 145 G C 1.730 176.721 174.900 0.151 0.000 1.193 145 G CA 1.346 46.548 45.100 0.170 0.000 0.778 145 G HN 0.652 nan 8.290 nan 0.000 0.589 146 C N 0.917 120.291 119.300 0.123 0.000 2.413 146 C HA 0.090 4.550 4.460 -0.000 0.000 0.276 146 C C 3.577 178.685 174.990 0.197 0.000 1.248 146 C CA 1.022 60.139 59.018 0.165 0.000 1.742 146 C CB -1.159 26.654 27.740 0.122 0.000 2.017 146 C HN 0.611 nan 8.230 nan 0.000 0.481 147 A N 0.262 123.144 122.820 0.104 0.000 1.933 147 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 147 A C 2.324 179.983 177.584 0.125 0.000 1.175 147 A CA 2.138 54.208 52.037 0.054 0.000 0.628 147 A CB -0.747 18.222 19.000 -0.051 0.000 0.814 147 A HN 0.602 nan 8.150 nan 0.000 0.444 148 A N -1.673 121.199 122.820 0.087 0.000 1.930 148 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 148 A C 2.271 179.983 177.584 0.213 0.000 1.176 148 A CA 1.993 54.058 52.037 0.046 0.000 0.632 148 A CB -1.019 17.898 19.000 -0.138 0.000 0.819 148 A HN 0.382 nan 8.150 nan 0.000 0.445 149 T N -1.165 113.577 114.554 0.313 0.000 2.821 149 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 149 T C 1.585 176.534 174.700 0.416 0.000 1.046 149 T CA 1.233 63.568 62.100 0.391 0.000 1.139 149 T CB -0.309 68.799 68.868 0.399 0.000 0.871 149 T HN 0.712 nan 8.240 nan 0.000 0.454 150 W N 2.239 123.651 121.300 0.186 0.000 2.342 150 W HA -0.084 4.576 4.660 -0.000 0.000 0.297 150 W C 2.284 178.932 176.519 0.216 0.000 1.213 150 W CA 1.241 58.680 57.345 0.157 0.000 1.251 150 W CB -0.720 28.803 29.460 0.105 0.000 1.136 150 W HN 0.291 nan 8.180 nan 0.000 0.526 151 A N -0.577 122.616 122.820 0.621 0.000 1.968 151 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 151 A C 1.794 179.695 177.584 0.527 0.000 1.169 151 A CA 1.899 54.263 52.037 0.546 0.000 0.638 151 A CB -1.218 18.075 19.000 0.489 0.000 0.812 151 A HN 0.458 nan 8.150 nan 0.000 0.446 152 H N -0.575 118.785 119.070 0.483 0.000 2.276 152 H HA -0.185 4.370 4.556 -0.000 0.000 0.301 152 H C 1.931 177.334 175.328 0.125 0.000 1.073 152 H CA 2.272 58.609 56.048 0.483 0.000 1.311 152 H CB -0.772 29.239 29.762 0.415 0.000 1.379 152 H HN 0.705 nan 8.280 nan 0.000 0.494 153 H N -0.029 119.005 119.070 -0.061 0.000 2.265 153 H HA -0.167 4.389 4.556 -0.000 0.000 0.295 153 H C 2.258 177.462 175.328 -0.207 0.000 1.084 153 H CA 2.634 58.536 56.048 -0.242 0.000 1.261 153 H CB -0.622 28.996 29.762 -0.240 0.000 1.360 153 H HN 0.437 nan 8.280 nan 0.000 0.487 154 A N 0.769 123.575 122.820 -0.024 0.000 1.884 154 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 154 A C 2.571 180.060 177.584 -0.159 0.000 1.197 154 A CA 2.092 54.084 52.037 -0.075 0.000 0.637 154 A CB -1.365 17.636 19.000 0.002 0.000 0.827 154 A HN 0.585 nan 8.150 nan 0.000 0.450 155 L N -0.163 120.946 121.223 -0.190 0.000 2.012 155 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 155 L C 2.319 178.955 176.870 -0.389 0.000 1.073 155 L CA 2.350 57.005 54.840 -0.308 0.000 0.748 155 L CB -0.244 41.504 42.059 -0.519 0.000 0.891 155 L HN 0.206 nan 8.230 nan 0.000 0.431 156 V N -1.500 118.134 119.914 -0.466 0.000 2.591 156 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 156 V C 2.307 178.221 176.094 -0.299 0.000 1.053 156 V CA 1.971 63.998 62.300 -0.455 0.000 1.068 156 V CB -0.877 30.662 31.823 -0.475 0.000 0.689 156 V HN 0.594 nan 8.190 nan 0.000 0.462 157 H N -0.689 118.079 119.070 -0.503 0.000 2.639 157 H HA 0.169 4.725 4.556 -0.000 0.000 0.267 157 H C 1.732 176.852 175.328 -0.347 0.000 0.958 157 H CA 0.822 56.569 56.048 -0.502 0.000 1.221 157 H CB 0.992 30.162 29.762 -0.986 0.000 1.446 157 H HN 0.472 nan 8.280 nan 0.000 0.512 158 E N -0.074 119.982 120.200 -0.240 0.000 2.508 158 E HA 0.038 4.388 4.350 -0.000 0.000 0.217 158 E C 0.139 176.644 176.600 -0.158 0.000 0.896 158 E CA -0.134 56.152 56.400 -0.189 0.000 1.118 158 E CB 0.763 30.392 29.700 -0.118 0.000 1.133 158 E HN 0.327 nan 8.360 nan 0.000 0.526 159 N N 1.548 120.145 118.700 -0.171 0.000 2.741 159 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 159 N C -0.600 174.845 175.510 -0.107 0.000 1.112 159 N CA -0.034 52.924 53.050 -0.153 0.000 0.750 159 N CB -0.647 37.756 38.487 -0.140 0.000 1.119 159 N HN 0.040 nan 8.380 nan 0.000 0.561 160 N N 1.103 119.750 118.700 -0.088 0.000 2.420 160 N HA 0.102 4.842 4.740 -0.000 0.000 0.262 160 N C 0.807 176.299 175.510 -0.029 0.000 1.144 160 N CA 0.249 53.269 53.050 -0.051 0.000 0.952 160 N CB 0.566 39.038 38.487 -0.026 0.000 1.081 160 N HN 0.269 nan 8.380 nan 0.000 0.480 161 R N 2.343 122.825 120.500 -0.030 0.000 2.312 161 R HA 0.082 4.421 4.340 -0.000 0.000 0.205 161 R C 1.546 177.849 176.300 0.006 0.000 0.904 161 R CA 0.205 56.302 56.100 -0.004 0.000 1.052 161 R CB 0.459 30.755 30.300 -0.007 0.000 1.014 161 R HN 0.619 nan 8.270 nan 0.000 0.503 162 R N 0.178 120.650 120.500 -0.046 0.000 2.057 162 R HA 0.014 4.354 4.340 -0.000 0.000 0.224 162 R C 1.663 177.920 176.300 -0.072 0.000 1.136 162 R CA 1.114 57.142 56.100 -0.121 0.000 0.968 162 R CB -0.706 29.425 30.300 -0.282 0.000 0.863 162 R HN -0.105 nan 8.270 nan 0.000 0.433 163 D N 0.871 121.257 120.400 -0.023 0.000 2.157 163 D HA -0.175 4.465 4.640 -0.000 0.000 0.191 163 D C 1.992 178.491 176.300 0.333 0.000 1.004 163 D CA 1.710 55.830 54.000 0.200 0.000 0.854 163 D CB -0.040 40.920 40.800 0.266 0.000 0.936 163 D HN 0.131 nan 8.370 nan 0.000 0.446 164 V N 1.087 121.146 119.914 0.242 0.000 2.282 164 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 164 V C 2.606 178.878 176.094 0.296 0.000 1.057 164 V CA 2.204 64.666 62.300 0.269 0.000 1.032 164 V CB -0.798 31.112 31.823 0.144 0.000 0.645 164 V HN 0.316 nan 8.190 nan 0.000 0.447 165 A N -1.973 120.995 122.820 0.247 0.000 2.014 165 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 165 A C 1.880 179.654 177.584 0.316 0.000 1.163 165 A CA 1.376 53.559 52.037 0.244 0.000 0.652 165 A CB -0.652 18.467 19.000 0.198 0.000 0.808 165 A HN 0.642 nan 8.150 nan 0.000 0.449 166 W N 0.238 121.574 121.300 0.060 0.000 2.378 166 W HA 0.000 4.660 4.660 -0.000 0.000 0.313 166 W C 2.561 179.067 176.519 -0.021 0.000 1.197 166 W CA 1.257 58.608 57.345 0.010 0.000 1.304 166 W CB -1.075 28.391 29.460 0.009 0.000 1.148 166 W HN 0.326 nan 8.180 nan 0.000 0.494 167 G N 0.107 109.051 108.800 0.240 0.000 2.440 167 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.218 167 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.218 167 G C 1.607 176.530 174.900 0.038 0.000 1.154 167 G CA 1.192 46.354 45.100 0.103 0.000 0.767 167 G HN 0.191 nan 8.290 nan 0.000 0.552 168 L N 0.578 121.848 121.223 0.079 0.000 1.970 168 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 168 L C 3.478 180.299 176.870 -0.081 0.000 1.071 168 L CA 1.274 56.099 54.840 -0.024 0.000 0.751 168 L CB -0.783 41.294 42.059 0.031 0.000 0.889 168 L HN 0.330 nan 8.230 nan 0.000 0.432 169 A N 0.317 123.110 122.820 -0.045 0.000 1.859 169 A HA -0.306 4.013 4.320 -0.000 0.000 0.218 169 A C 2.250 179.746 177.584 -0.146 0.000 1.209 169 A CA 2.266 54.245 52.037 -0.097 0.000 0.639 169 A CB -1.095 17.843 19.000 -0.104 0.000 0.835 169 A HN 0.357 nan 8.150 nan 0.000 0.450 170 L N -0.423 120.695 121.223 -0.176 0.000 2.021 170 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 170 L C 2.734 179.506 176.870 -0.163 0.000 1.074 170 L CA 2.634 57.360 54.840 -0.190 0.000 0.760 170 L CB -0.560 41.371 42.059 -0.214 0.000 0.889 170 L HN 0.408 nan 8.230 nan 0.000 0.433 171 A N -0.630 122.086 122.820 -0.174 0.000 1.930 171 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 171 A C 2.201 179.614 177.584 -0.284 0.000 1.175 171 A CA 1.902 53.799 52.037 -0.234 0.000 0.627 171 A CB -0.803 17.992 19.000 -0.343 0.000 0.815 171 A HN 0.553 nan 8.150 nan 0.000 0.443 172 I N -0.308 120.112 120.570 -0.251 0.000 2.133 172 I HA -0.241 3.929 4.170 -0.000 0.000 0.238 172 I C 3.009 179.044 176.117 -0.136 0.000 1.074 172 I CA 1.105 62.270 61.300 -0.226 0.000 1.342 172 I CB -0.658 37.242 38.000 -0.168 0.000 1.053 172 I HN 0.331 nan 8.210 nan 0.000 0.404 173 A N 1.183 123.934 122.820 -0.115 0.000 1.917 173 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 173 A C 2.340 179.883 177.584 -0.069 0.000 1.182 173 A CA 1.565 53.551 52.037 -0.085 0.000 0.633 173 A CB -0.922 18.020 19.000 -0.096 0.000 0.819 173 A HN 0.421 nan 8.150 nan 0.000 0.448 174 L N -1.004 120.173 121.223 -0.077 0.000 2.217 174 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 174 L C 2.702 179.595 176.870 0.038 0.000 1.107 174 L CA 0.902 55.713 54.840 -0.049 0.000 0.783 174 L CB -0.709 41.318 42.059 -0.052 0.000 0.919 174 L HN 0.537 nan 8.230 nan 0.000 0.442 175 G N -0.456 108.396 108.800 0.087 0.000 2.408 175 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 175 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 175 G C 1.751 176.753 174.900 0.171 0.000 1.150 175 G CA 0.734 45.989 45.100 0.260 0.000 0.776 175 G HN 0.451 nan 8.290 nan 0.000 0.542 176 A N 0.349 123.217 122.820 0.081 0.000 1.929 176 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 176 A C 2.316 179.936 177.584 0.060 0.000 1.176 176 A CA 1.398 53.476 52.037 0.068 0.000 0.628 176 A CB -0.397 18.621 19.000 0.031 0.000 0.816 176 A HN 0.364 nan 8.150 nan 0.000 0.444 177 L N -1.411 119.818 121.223 0.010 0.000 1.989 177 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 177 L C 2.201 179.035 176.870 -0.060 0.000 1.071 177 L CA 2.314 57.118 54.840 -0.060 0.000 0.749 177 L CB -0.661 41.282 42.059 -0.194 0.000 0.890 177 L HN 0.448 nan 8.230 nan 0.000 0.431 178 F N 0.175 120.008 119.950 -0.196 0.000 2.039 178 F HA -0.430 4.097 4.527 -0.000 0.000 0.296 178 F C 2.433 178.161 175.800 -0.119 0.000 1.119 178 F CA 2.789 60.657 58.000 -0.220 0.000 1.211 178 F CB -0.964 37.884 39.000 -0.252 0.000 0.956 178 F HN 0.159 nan 8.300 nan 0.000 0.496 179 T N 0.156 114.819 114.554 0.181 0.000 2.597 179 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 179 T C 2.054 176.770 174.700 0.027 0.000 1.053 179 T CA 2.051 64.209 62.100 0.097 0.000 1.165 179 T CB -1.026 67.916 68.868 0.123 0.000 0.863 179 T HN 0.187 nan 8.240 nan 0.000 0.427 180 V N 0.719 120.678 119.914 0.075 0.000 2.231 180 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 180 V C 2.251 178.427 176.094 0.136 0.000 1.054 180 V CA 1.888 64.255 62.300 0.112 0.000 1.015 180 V CB -0.810 31.107 31.823 0.156 0.000 0.638 180 V HN 0.356 nan 8.190 nan 0.000 0.444 181 F N -0.029 119.814 119.950 -0.179 0.000 2.154 181 F HA -0.241 4.286 4.527 -0.000 0.000 0.301 181 F C 2.538 178.171 175.800 -0.279 0.000 1.087 181 F CA 1.958 59.817 58.000 -0.235 0.000 1.274 181 F CB -0.914 37.890 39.000 -0.326 0.000 1.009 181 F HN 0.174 nan 8.300 nan 0.000 0.485 182 Q N 0.207 119.851 119.800 -0.260 0.000 2.084 182 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 182 Q C 2.277 177.998 176.000 -0.465 0.000 0.978 182 Q CA 1.802 57.337 55.803 -0.446 0.000 0.844 182 Q CB -0.601 27.849 28.738 -0.481 0.000 0.898 182 Q HN 0.320 nan 8.270 nan 0.000 0.426 183 A N -0.941 121.733 122.820 -0.243 0.000 1.933 183 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 183 A C 1.954 179.522 177.584 -0.026 0.000 1.175 183 A CA 1.422 53.389 52.037 -0.116 0.000 0.628 183 A CB -0.968 18.038 19.000 0.010 0.000 0.814 183 A HN 0.581 nan 8.150 nan 0.000 0.444 184 Y N 0.693 120.898 120.300 -0.158 0.000 2.128 184 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 184 Y C 2.386 178.223 175.900 -0.106 0.000 1.154 184 Y CA 2.265 60.242 58.100 -0.206 0.000 1.149 184 Y CB -0.245 38.001 38.460 -0.355 0.000 0.976 184 Y HN 0.458 nan 8.280 nan 0.000 0.505 185 E N -0.981 119.273 120.200 0.089 0.000 2.070 185 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 185 E C 2.003 178.851 176.600 0.413 0.000 1.004 185 E CA 1.669 58.211 56.400 0.237 0.000 0.805 185 E CB -0.440 29.277 29.700 0.028 0.000 0.744 185 E HN 0.504 nan 8.360 nan 0.000 0.451 186 Y N 0.806 121.238 120.300 0.220 0.000 2.070 186 Y HA -0.242 4.307 4.550 -0.000 0.000 0.280 186 Y C 2.876 178.867 175.900 0.152 0.000 1.148 186 Y CA 1.020 59.274 58.100 0.257 0.000 1.125 186 Y CB -1.423 37.170 38.460 0.223 0.000 0.975 186 Y HN 0.033 nan 8.280 nan 0.000 0.492 187 S N -0.079 115.758 115.700 0.229 0.000 2.393 187 S HA -0.293 4.177 4.470 -0.000 0.000 0.235 187 S C 1.280 176.013 174.600 0.221 0.000 1.061 187 S CA 2.135 60.422 58.200 0.146 0.000 1.129 187 S CB -0.578 62.610 63.200 -0.020 0.000 1.011 187 S HN 0.578 nan 8.310 nan 0.000 0.436 188 H N 1.231 120.234 119.070 -0.112 0.000 2.660 188 H HA 0.659 5.215 4.556 -0.000 0.000 0.310 188 H C 0.376 175.640 175.328 -0.106 0.000 1.080 188 H CA -0.112 55.865 56.048 -0.118 0.000 1.145 188 H CB -0.745 28.931 29.762 -0.142 0.000 1.432 188 H HN 0.519 nan 8.280 nan 0.000 0.542 189 A N 0.509 123.342 122.820 0.022 0.000 2.425 189 A HA 0.479 4.799 4.320 -0.000 0.000 0.249 189 A C 1.361 178.682 177.584 -0.439 0.000 1.084 189 A CA 0.294 52.172 52.037 -0.265 0.000 0.781 189 A CB 0.250 19.147 19.000 -0.172 0.000 1.019 189 A HN 0.512 nan 8.150 nan 0.000 0.490 190 A N 1.981 124.428 122.820 -0.622 0.000 2.275 190 A HA 0.496 4.815 4.320 -0.000 0.000 0.212 190 A C 0.376 177.869 177.584 -0.151 0.000 1.201 190 A CA 0.372 52.208 52.037 -0.335 0.000 0.843 190 A CB -0.354 18.470 19.000 -0.294 0.000 0.873 190 A HN 1.058 nan 8.150 nan 0.000 0.492 191 F N -3.208 116.677 119.950 -0.108 0.000 2.679 191 F HA 0.845 5.372 4.527 -0.000 0.000 0.341 191 F C 0.465 176.345 175.800 0.133 0.000 1.095 191 F CA -1.319 56.668 58.000 -0.022 0.000 1.004 191 F CB 0.354 39.328 39.000 -0.043 0.000 1.388 191 F HN -0.019 nan 8.300 nan 0.000 0.505 192 G N -0.593 108.445 108.800 0.398 0.000 2.552 192 G HA2 0.397 4.357 3.960 -0.000 0.000 0.324 192 G HA3 0.397 4.357 3.960 -0.000 0.000 0.324 192 G C -0.993 174.221 174.900 0.523 0.000 1.217 192 G CA -0.496 44.788 45.100 0.307 0.000 0.989 192 G HN 0.683 nan 8.290 nan 0.000 0.490 193 F N 0.583 120.567 119.950 0.057 0.000 2.437 193 F HA 0.519 5.046 4.527 -0.000 0.000 0.288 193 F C 1.343 177.173 175.800 0.050 0.000 1.085 193 F CA 0.107 58.099 58.000 -0.014 0.000 1.430 193 F CB -0.377 38.359 39.000 -0.440 0.000 1.120 193 F HN 0.494 nan 8.300 nan 0.000 0.556 194 A N -0.417 122.418 122.820 0.025 0.000 2.240 194 A HA 0.501 4.821 4.320 -0.000 0.000 0.292 194 A C 1.509 179.112 177.584 0.032 0.000 1.121 194 A CA 0.113 52.090 52.037 -0.100 0.000 0.851 194 A CB -0.742 18.161 19.000 -0.162 0.000 1.167 194 A HN 1.054 nan 8.150 nan 0.000 0.503 195 G N -0.768 108.032 108.800 0.000 0.000 2.200 195 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.268 195 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.268 195 G C -0.027 174.896 174.900 0.038 0.000 0.986 195 G CA 1.307 46.416 45.100 0.014 0.000 0.677 195 G HN 2.118 nan 8.290 nan 0.000 0.532 196 N N -1.827 116.920 118.700 0.078 0.000 2.537 196 N HA 0.467 5.207 4.740 -0.000 0.000 0.281 196 N C 1.104 176.672 175.510 0.097 0.000 1.097 196 N CA -0.468 52.627 53.050 0.075 0.000 0.964 196 N CB 0.944 39.490 38.487 0.098 0.000 1.588 196 N HN 0.419 nan 8.380 nan 0.000 0.511 197 I N -0.821 119.760 120.570 0.019 0.000 2.074 197 I HA -0.345 3.825 4.170 -0.000 0.000 0.238 197 I C 2.025 178.190 176.117 0.081 0.000 1.037 197 I CA 1.196 62.485 61.300 -0.019 0.000 1.301 197 I CB -0.703 37.153 38.000 -0.241 0.000 1.016 197 I HN 0.623 nan 8.210 nan 0.000 0.400 198 Y N 2.404 122.685 120.300 -0.032 0.000 2.096 198 Y HA -0.322 4.228 4.550 -0.000 0.000 0.276 198 Y C 2.561 178.444 175.900 -0.029 0.000 1.209 198 Y CA 2.170 60.223 58.100 -0.080 0.000 1.137 198 Y CB -0.975 37.300 38.460 -0.310 0.000 0.956 198 Y HN 0.296 nan 8.280 nan 0.000 0.506 199 G N -1.213 107.771 108.800 0.306 0.000 2.408 199 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 199 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 199 G C 1.785 177.070 174.900 0.641 0.000 1.150 199 G CA 0.981 46.477 45.100 0.661 0.000 0.776 199 G HN 0.640 nan 8.290 nan 0.000 0.542 200 A N 1.473 124.559 122.820 0.442 0.000 1.841 200 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 200 A C 2.169 179.913 177.584 0.266 0.000 1.195 200 A CA 1.829 54.116 52.037 0.418 0.000 0.611 200 A CB -0.749 18.431 19.000 0.300 0.000 0.835 200 A HN 0.486 nan 8.150 nan 0.000 0.443 201 N N -1.293 117.519 118.700 0.186 0.000 2.025 201 N HA -0.163 4.577 4.740 -0.000 0.000 0.194 201 N C 1.618 177.097 175.510 -0.051 0.000 1.044 201 N CA 1.517 54.638 53.050 0.118 0.000 0.851 201 N CB -0.374 38.196 38.487 0.139 0.000 1.036 201 N HN 0.433 nan 8.380 nan 0.000 0.422 202 F N 1.305 121.065 119.950 -0.316 0.000 2.032 202 F HA -0.306 4.221 4.527 -0.000 0.000 0.297 202 F C 1.862 177.468 175.800 -0.323 0.000 1.125 202 F CA 1.733 59.467 58.000 -0.442 0.000 1.202 202 F CB -0.502 38.173 39.000 -0.542 0.000 0.958 202 F HN -0.038 nan 8.300 nan 0.000 0.491 203 F N -0.501 119.462 119.950 0.022 0.000 2.146 203 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 203 F C 2.371 177.881 175.800 -0.483 0.000 1.096 203 F CA 1.187 59.013 58.000 -0.290 0.000 1.275 203 F CB -0.824 37.821 39.000 -0.591 0.000 1.008 203 F HN -0.007 nan 8.300 nan 0.000 0.480 204 M N -0.340 119.099 119.600 -0.268 0.000 2.175 204 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 204 M C 2.466 178.324 176.300 -0.737 0.000 1.063 204 M CA 1.456 56.413 55.300 -0.570 0.000 1.119 204 M CB -1.793 30.455 32.600 -0.587 0.000 1.377 204 M HN 0.169 nan 8.290 nan 0.000 0.415 205 A N 0.565 123.059 122.820 -0.543 0.000 1.855 205 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 205 A C 2.302 179.719 177.584 -0.277 0.000 1.191 205 A CA 2.497 54.242 52.037 -0.487 0.000 0.613 205 A CB -1.208 17.523 19.000 -0.448 0.000 0.829 205 A HN 0.572 nan 8.150 nan 0.000 0.442 206 T N -2.939 111.448 114.554 -0.278 0.000 3.023 206 T HA 0.126 4.476 4.350 -0.000 0.000 0.266 206 T C 1.821 176.618 174.700 0.162 0.000 1.093 206 T CA 1.308 63.411 62.100 0.005 0.000 1.129 206 T CB -0.540 68.286 68.868 -0.069 0.000 0.899 206 T HN 0.397 nan 8.240 nan 0.000 0.491 207 G N 0.521 109.309 108.800 -0.020 0.000 2.418 207 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 207 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 207 G C 1.134 175.984 174.900 -0.084 0.000 1.158 207 G CA 0.341 45.400 45.100 -0.069 0.000 0.771 207 G HN 0.468 nan 8.290 nan 0.000 0.545 208 F N 0.138 120.042 119.950 -0.077 0.000 2.325 208 F HA 0.097 4.624 4.527 -0.000 0.000 0.299 208 F C 2.369 178.485 175.800 0.527 0.000 1.090 208 F CA 0.763 58.815 58.000 0.087 0.000 1.392 208 F CB -0.354 38.412 39.000 -0.391 0.000 1.053 208 F HN 0.263 nan 8.300 nan 0.000 0.521 209 H N -0.459 118.946 119.070 0.559 0.000 2.428 209 H HA -0.036 4.519 4.556 -0.000 0.000 0.296 209 H C 2.280 177.819 175.328 0.351 0.000 1.062 209 H CA 1.412 57.768 56.048 0.513 0.000 1.350 209 H CB -0.268 29.733 29.762 0.398 0.000 1.403 209 H HN 0.312 nan 8.280 nan 0.000 0.533 210 G N -0.124 108.892 108.800 0.361 0.000 2.448 210 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 210 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 210 G C 1.562 176.603 174.900 0.235 0.000 1.135 210 G CA 0.277 45.534 45.100 0.262 0.000 0.784 210 G HN 0.398 nan 8.290 nan 0.000 0.543 211 F N 1.456 121.505 119.950 0.165 0.000 2.075 211 F HA -0.048 4.478 4.527 -0.000 0.000 0.297 211 F C 2.536 178.401 175.800 0.108 0.000 1.113 211 F CA 1.767 59.848 58.000 0.135 0.000 1.218 211 F CB -0.534 38.581 39.000 0.193 0.000 0.984 211 F HN 0.272 nan 8.300 nan 0.000 0.472 212 H N -1.110 118.045 119.070 0.142 0.000 2.299 212 H HA -0.117 4.439 4.556 -0.000 0.000 0.302 212 H C 2.431 177.699 175.328 -0.099 0.000 1.078 212 H CA 2.095 58.160 56.048 0.028 0.000 1.323 212 H CB -0.687 29.139 29.762 0.107 0.000 1.381 212 H HN 0.104 nan 8.280 nan 0.000 0.498 213 V N 1.050 120.856 119.914 -0.180 0.000 2.250 213 V HA -0.340 3.779 4.120 -0.000 0.000 0.253 213 V C 2.354 178.491 176.094 0.073 0.000 1.065 213 V CA 2.221 64.403 62.300 -0.195 0.000 1.039 213 V CB -0.604 31.021 31.823 -0.330 0.000 0.647 213 V HN 0.432 nan 8.190 nan 0.000 0.446 214 I N -0.540 120.045 120.570 0.024 0.000 2.264 214 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 214 I C 2.301 178.429 176.117 0.018 0.000 1.111 214 I CA 1.394 62.713 61.300 0.031 0.000 1.382 214 I CB -0.416 37.583 38.000 -0.001 0.000 1.060 214 I HN 0.208 nan 8.210 nan 0.000 0.418 215 V N 0.907 120.784 119.914 -0.062 0.000 2.358 215 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 215 V C 2.560 178.784 176.094 0.217 0.000 1.047 215 V CA 1.943 64.240 62.300 -0.004 0.000 1.035 215 V CB -1.430 30.340 31.823 -0.089 0.000 0.658 215 V HN 0.546 nan 8.190 nan 0.000 0.452 216 G N 0.550 109.599 108.800 0.415 0.000 2.701 216 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.215 216 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.215 216 G C 1.656 176.803 174.900 0.411 0.000 1.297 216 G CA 1.867 47.372 45.100 0.674 0.000 0.807 216 G HN 0.432 nan 8.290 nan 0.000 0.608 217 T N 1.590 116.353 114.554 0.349 0.000 2.714 217 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 217 T C 2.268 176.984 174.700 0.028 0.000 1.036 217 T CA 1.358 63.489 62.100 0.053 0.000 1.148 217 T CB -0.140 68.791 68.868 0.104 0.000 0.856 217 T HN 0.134 nan 8.240 nan 0.000 0.462 218 I N 0.060 120.683 120.570 0.089 0.000 2.233 218 I HA -0.018 4.152 4.170 -0.000 0.000 0.243 218 I C 2.099 178.264 176.117 0.080 0.000 1.093 218 I CA 0.849 62.191 61.300 0.069 0.000 1.380 218 I CB -1.282 36.769 38.000 0.084 0.000 1.067 218 I HN 0.153 nan 8.210 nan 0.000 0.413 219 F N 2.156 122.072 119.950 -0.056 0.000 2.065 219 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 219 F C 2.436 178.155 175.800 -0.135 0.000 1.112 219 F CA 1.721 59.649 58.000 -0.121 0.000 1.212 219 F CB -0.671 38.249 39.000 -0.133 0.000 0.975 219 F HN -0.052 nan 8.300 nan 0.000 0.476 220 L N -0.748 120.416 121.223 -0.100 0.000 2.079 220 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 220 L C 2.482 179.224 176.870 -0.214 0.000 1.081 220 L CA 1.098 55.780 54.840 -0.263 0.000 0.752 220 L CB -1.001 40.850 42.059 -0.346 0.000 0.896 220 L HN 0.230 nan 8.230 nan 0.000 0.433 221 L N -0.205 120.933 121.223 -0.142 0.000 2.043 221 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 221 L C 2.404 179.213 176.870 -0.103 0.000 1.075 221 L CA 1.530 56.311 54.840 -0.098 0.000 0.752 221 L CB -0.237 41.790 42.059 -0.053 0.000 0.891 221 L HN -0.035 nan 8.230 nan 0.000 0.432 222 V N -1.672 118.159 119.914 -0.139 0.000 2.626 222 V HA -0.299 3.821 4.120 -0.000 0.000 0.252 222 V C 2.451 178.434 176.094 -0.185 0.000 1.067 222 V CA 1.589 63.797 62.300 -0.154 0.000 1.081 222 V CB -0.864 30.848 31.823 -0.186 0.000 0.686 222 V HN 0.625 nan 8.190 nan 0.000 0.468 223 C N -0.710 118.468 119.300 -0.204 0.000 2.466 223 C HA -0.025 4.435 4.460 -0.000 0.000 0.278 223 C C 2.597 177.629 174.990 0.070 0.000 1.288 223 C CA 0.400 59.412 59.018 -0.010 0.000 1.722 223 C CB -0.854 26.839 27.740 -0.078 0.000 2.017 223 C HN 0.542 nan 8.230 nan 0.000 0.488 224 L N 1.325 122.543 121.223 -0.009 0.000 1.990 224 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 224 L C 2.296 179.159 176.870 -0.012 0.000 1.072 224 L CA 1.959 56.810 54.840 0.018 0.000 0.755 224 L CB -0.627 41.422 42.059 -0.018 0.000 0.889 224 L HN 0.326 nan 8.230 nan 0.000 0.432 225 I N -1.006 119.528 120.570 -0.061 0.000 2.118 225 I HA -0.370 3.800 4.170 -0.000 0.000 0.241 225 I C 2.644 178.644 176.117 -0.194 0.000 1.070 225 I CA 1.544 62.784 61.300 -0.100 0.000 1.327 225 I CB -0.528 37.414 38.000 -0.095 0.000 1.034 225 I HN 0.254 nan 8.210 nan 0.000 0.405 226 R N 0.438 120.778 120.500 -0.268 0.000 2.096 226 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 226 R C 2.333 178.432 176.300 -0.334 0.000 1.139 226 R CA 1.555 57.346 56.100 -0.515 0.000 0.952 226 R CB -0.752 29.217 30.300 -0.552 0.000 0.854 226 R HN 0.248 nan 8.270 nan 0.000 0.436 227 V N 1.422 121.285 119.914 -0.086 0.000 2.392 227 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 227 V C 2.402 178.507 176.094 0.019 0.000 1.059 227 V CA 1.647 63.992 62.300 0.075 0.000 1.051 227 V CB -0.445 31.524 31.823 0.244 0.000 0.658 227 V HN 0.313 nan 8.190 nan 0.000 0.455 228 Q N 0.102 119.891 119.800 -0.018 0.000 2.119 228 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 228 Q C 2.216 178.191 176.000 -0.042 0.000 0.972 228 Q CA 1.330 57.122 55.803 -0.018 0.000 0.847 228 Q CB -0.355 28.372 28.738 -0.018 0.000 0.903 228 Q HN 0.594 nan 8.270 nan 0.000 0.433 229 R N -0.113 120.325 120.500 -0.104 0.000 2.320 229 R HA 0.194 4.534 4.340 -0.000 0.000 0.211 229 R C 0.299 176.606 176.300 0.013 0.000 0.931 229 R CA 0.451 56.506 56.100 -0.075 0.000 1.071 229 R CB 0.131 30.333 30.300 -0.163 0.000 1.025 229 R HN 0.255 nan 8.270 nan 0.000 0.495 230 G N 1.646 110.449 108.800 0.004 0.000 2.502 230 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.273 230 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.273 230 G C -0.339 174.622 174.900 0.102 0.000 1.021 230 G CA -0.202 44.922 45.100 0.040 0.000 1.333 230 G HN 0.460 nan 8.290 nan 0.000 0.508 231 H N -0.613 118.311 119.070 -0.243 0.000 2.784 231 H HA 0.442 4.998 4.556 -0.000 0.000 0.273 231 H C -0.004 175.064 175.328 -0.434 0.000 1.112 231 H CA -0.603 55.210 56.048 -0.392 0.000 1.162 231 H CB 0.352 29.756 29.762 -0.596 0.000 1.586 231 H HN 0.411 nan 8.280 nan 0.000 0.548 232 F N 0.344 120.324 119.950 0.051 0.000 2.556 232 F HA 0.445 4.972 4.527 -0.000 0.000 0.314 232 F C 0.431 176.179 175.800 -0.087 0.000 1.106 232 F CA -1.226 56.764 58.000 -0.016 0.000 0.911 232 F CB 1.712 40.680 39.000 -0.053 0.000 1.190 232 F HN -0.152 nan 8.300 nan 0.000 0.448 233 T N -0.525 114.105 114.554 0.126 0.000 2.930 233 T HA 0.507 4.857 4.350 -0.000 0.000 0.290 233 T C -2.514 172.068 174.700 -0.195 0.000 1.052 233 T CA -2.365 59.713 62.100 -0.037 0.000 1.017 233 T CB 2.443 71.300 68.868 -0.019 0.000 1.137 233 T HN 0.172 nan 8.240 nan 0.000 0.511 234 P HA 0.022 nan 4.420 nan 0.000 0.220 234 P C 0.831 177.954 177.300 -0.296 0.000 1.148 234 P CA 0.968 63.821 63.100 -0.412 0.000 0.803 234 P CB 0.158 31.691 31.700 -0.278 0.000 0.782 235 E N -0.702 119.440 120.200 -0.096 0.000 2.127 235 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 235 E C 0.453 177.144 176.600 0.151 0.000 0.964 235 E CA 0.889 57.305 56.400 0.026 0.000 0.832 235 E CB -0.220 29.486 29.700 0.009 0.000 0.790 235 E HN 0.196 nan 8.360 nan 0.000 0.465 236 K N 1.937 122.420 120.400 0.138 0.000 2.281 236 K HA 0.235 4.555 4.320 -0.000 0.000 0.272 236 K C -0.702 176.098 176.600 0.333 0.000 1.048 236 K CA -0.366 56.045 56.287 0.207 0.000 0.898 236 K CB 0.894 33.476 32.500 0.138 0.000 1.128 236 K HN 0.293 nan 8.250 nan 0.000 0.460 237 H N 0.909 120.029 119.070 0.084 0.000 3.287 237 H HA 0.064 4.620 4.556 -0.000 0.000 0.279 237 H C -0.603 174.709 175.328 -0.027 0.000 1.357 237 H CA -0.408 55.651 56.048 0.017 0.000 1.444 237 H CB -1.136 28.459 29.762 -0.280 0.000 2.345 237 H HN 0.208 nan 8.280 nan 0.000 0.651 238 V N 1.420 121.367 119.914 0.055 0.000 2.599 238 V HA 0.016 4.136 4.120 -0.000 0.000 0.245 238 V C 2.620 178.661 176.094 -0.088 0.000 1.046 238 V CA 1.967 64.231 62.300 -0.060 0.000 1.065 238 V CB -0.242 31.634 31.823 0.088 0.000 0.703 238 V HN 0.707 nan 8.190 nan 0.000 0.464 239 G N -0.692 108.157 108.800 0.082 0.000 2.446 239 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 239 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 239 G C 1.575 176.378 174.900 -0.161 0.000 1.168 239 G CA 0.970 46.062 45.100 -0.012 0.000 0.771 239 G HN 0.418 nan 8.290 nan 0.000 0.551 240 F N 1.514 121.223 119.950 -0.402 0.000 2.065 240 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 240 F C 2.860 178.314 175.800 -0.576 0.000 1.112 240 F CA 2.298 59.957 58.000 -0.569 0.000 1.212 240 F CB -0.098 38.376 39.000 -0.877 0.000 0.975 240 F HN 0.254 nan 8.300 nan 0.000 0.476 241 E N -0.344 119.553 120.200 -0.505 0.000 2.077 241 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 241 E C 2.291 178.326 176.600 -0.942 0.000 0.989 241 E CA 1.085 56.922 56.400 -0.937 0.000 0.800 241 E CB -0.412 28.628 29.700 -1.101 0.000 0.746 241 E HN 0.480 nan 8.360 nan 0.000 0.452 242 A N 1.352 123.841 122.820 -0.552 0.000 1.898 242 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 242 A C 2.356 179.944 177.584 0.007 0.000 1.181 242 A CA 1.446 53.277 52.037 -0.344 0.000 0.620 242 A CB -0.611 17.829 19.000 -0.934 0.000 0.819 242 A HN 0.284 nan 8.150 nan 0.000 0.442 243 A N 0.310 123.196 122.820 0.111 0.000 1.851 243 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 243 A C 2.082 179.795 177.584 0.215 0.000 1.195 243 A CA 1.672 53.901 52.037 0.320 0.000 0.622 243 A CB -0.786 18.222 19.000 0.013 0.000 0.831 243 A HN 0.465 nan 8.150 nan 0.000 0.444 244 I N -1.887 118.624 120.570 -0.097 0.000 2.248 244 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 244 I C 2.479 178.797 176.117 0.336 0.000 1.107 244 I CA 1.243 62.566 61.300 0.038 0.000 1.373 244 I CB -0.323 37.492 38.000 -0.310 0.000 1.055 244 I HN 0.502 nan 8.210 nan 0.000 0.418 245 W N 0.059 121.446 121.300 0.145 0.000 2.379 245 W HA -0.211 4.449 4.660 -0.000 0.000 0.307 245 W C 2.674 179.422 176.519 0.381 0.000 1.200 245 W CA 0.899 58.363 57.345 0.198 0.000 1.297 245 W CB -1.451 28.122 29.460 0.189 0.000 1.140 245 W HN 0.162 nan 8.180 nan 0.000 0.507 246 Y N -0.782 119.857 120.300 0.566 0.000 2.070 246 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 246 Y C 2.706 178.904 175.900 0.497 0.000 1.148 246 Y CA 2.244 60.656 58.100 0.520 0.000 1.125 246 Y CB -1.250 37.477 38.460 0.446 0.000 0.975 246 Y HN -0.045 nan 8.280 nan 0.000 0.492 247 W N 0.734 122.240 121.300 0.344 0.000 2.290 247 W HA -0.386 4.274 4.660 -0.000 0.000 0.328 247 W C 2.437 178.995 176.519 0.066 0.000 1.272 247 W CA 2.451 59.880 57.345 0.140 0.000 1.262 247 W CB -0.893 28.638 29.460 0.118 0.000 1.151 247 W HN 0.302 nan 8.180 nan 0.000 0.473 248 H N -1.172 118.031 119.070 0.221 0.000 2.466 248 H HA -0.239 4.316 4.556 -0.000 0.000 0.297 248 H C 1.973 177.300 175.328 -0.002 0.000 1.113 248 H CA 2.113 58.217 56.048 0.093 0.000 1.273 248 H CB -0.697 29.192 29.762 0.212 0.000 1.371 248 H HN 0.255 nan 8.280 nan 0.000 0.528 249 F N 0.832 120.762 119.950 -0.033 0.000 2.187 249 F HA -0.084 4.443 4.527 -0.000 0.000 0.295 249 F C 2.246 177.864 175.800 -0.304 0.000 1.091 249 F CA 0.491 58.390 58.000 -0.169 0.000 1.308 249 F CB -0.726 38.146 39.000 -0.213 0.000 1.030 249 F HN -0.191 nan 8.300 nan 0.000 0.487 250 V N 1.443 120.957 119.914 -0.667 0.000 2.287 250 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 250 V C 2.140 177.910 176.094 -0.539 0.000 1.053 250 V CA 2.450 64.261 62.300 -0.816 0.000 1.027 250 V CB -0.725 30.587 31.823 -0.853 0.000 0.646 250 V HN 0.359 nan 8.190 nan 0.000 0.447 251 D N -0.188 119.896 120.400 -0.526 0.000 2.117 251 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 251 D C 2.134 178.329 176.300 -0.174 0.000 0.987 251 D CA 1.283 55.080 54.000 -0.338 0.000 0.829 251 D CB -0.507 40.053 40.800 -0.400 0.000 0.961 251 D HN 0.370 nan 8.370 nan 0.000 0.460 252 V N 1.108 120.899 119.914 -0.205 0.000 2.490 252 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 252 V C 2.635 178.635 176.094 -0.156 0.000 1.061 252 V CA 0.928 63.145 62.300 -0.139 0.000 1.064 252 V CB -0.310 31.452 31.823 -0.100 0.000 0.670 252 V HN 0.061 nan 8.190 nan 0.000 0.461 253 V N -0.873 118.846 119.914 -0.325 0.000 2.453 253 V HA -0.231 3.888 4.120 -0.000 0.000 0.247 253 V C 2.036 178.129 176.094 -0.002 0.000 1.048 253 V CA 2.028 64.192 62.300 -0.227 0.000 1.049 253 V CB -0.664 30.788 31.823 -0.618 0.000 0.672 253 V HN 0.777 nan 8.190 nan 0.000 0.457 254 W N 0.574 121.683 121.300 -0.320 0.000 2.378 254 W HA -0.151 4.509 4.660 -0.000 0.000 0.313 254 W C 2.140 178.590 176.519 -0.114 0.000 1.197 254 W CA 1.398 58.470 57.345 -0.455 0.000 1.304 254 W CB -0.264 28.882 29.460 -0.523 0.000 1.148 254 W HN 0.194 nan 8.180 nan 0.000 0.494 255 L N 0.068 121.214 121.223 -0.129 0.000 2.051 255 L HA -0.297 4.043 4.340 -0.000 0.000 0.214 255 L C 2.609 179.499 176.870 0.032 0.000 1.076 255 L CA 1.925 56.696 54.840 -0.115 0.000 0.758 255 L CB -1.177 40.873 42.059 -0.015 0.000 0.890 255 L HN 0.009 nan 8.230 nan 0.000 0.433 256 F N 0.214 120.118 119.950 -0.077 0.000 2.234 256 F HA -0.093 4.434 4.527 -0.000 0.000 0.296 256 F C 2.150 178.020 175.800 0.116 0.000 1.089 256 F CA 0.994 58.999 58.000 0.009 0.000 1.343 256 F CB -0.198 38.742 39.000 -0.100 0.000 1.040 256 F HN -0.132 nan 8.300 nan 0.000 0.498 257 L N -1.060 120.148 121.223 -0.025 0.000 1.970 257 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 257 L C 2.463 179.106 176.870 -0.378 0.000 1.071 257 L CA 1.858 56.523 54.840 -0.291 0.000 0.751 257 L CB -1.086 40.736 42.059 -0.396 0.000 0.889 257 L HN 0.173 nan 8.230 nan 0.000 0.432 258 F N 0.815 120.357 119.950 -0.680 0.000 2.063 258 F HA -0.367 4.160 4.527 -0.000 0.000 0.298 258 F C 2.383 178.039 175.800 -0.240 0.000 1.109 258 F CA 1.866 59.534 58.000 -0.554 0.000 1.212 258 F CB -0.328 38.202 39.000 -0.783 0.000 0.973 258 F HN 0.035 nan 8.300 nan 0.000 0.480 259 A N -1.198 121.589 122.820 -0.055 0.000 1.968 259 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 259 A C 2.270 179.830 177.584 -0.039 0.000 1.169 259 A CA 1.608 53.623 52.037 -0.037 0.000 0.638 259 A CB -0.968 18.124 19.000 0.154 0.000 0.812 259 A HN 0.459 nan 8.150 nan 0.000 0.446 260 S N -0.265 115.323 115.700 -0.187 0.000 2.329 260 S HA 0.021 4.491 4.470 -0.000 0.000 0.215 260 S C 1.832 176.341 174.600 -0.151 0.000 1.031 260 S CA 1.344 59.447 58.200 -0.162 0.000 0.985 260 S CB -0.353 62.596 63.200 -0.419 0.000 0.917 260 S HN 0.518 nan 8.310 nan 0.000 0.441 261 I N -0.475 119.752 120.570 -0.573 0.000 2.400 261 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 261 I C 1.855 177.799 176.117 -0.288 0.000 1.109 261 I CA 1.116 62.044 61.300 -0.620 0.000 1.425 261 I CB -0.167 37.216 38.000 -1.029 0.000 1.094 261 I HN 0.276 nan 8.210 nan 0.000 0.425 262 Y N 0.211 120.340 120.300 -0.285 0.000 2.230 262 Y HA -0.010 4.540 4.550 -0.000 0.000 0.294 262 Y C 2.403 178.093 175.900 -0.350 0.000 1.120 262 Y CA 0.788 58.709 58.100 -0.298 0.000 1.129 262 Y CB -0.067 38.071 38.460 -0.538 0.000 1.040 262 Y HN -0.074 nan 8.280 nan 0.000 0.519 263 I N -1.517 118.858 120.570 -0.325 0.000 2.206 263 I HA -0.264 3.906 4.170 -0.000 0.000 0.239 263 I C 2.160 178.310 176.117 0.056 0.000 1.078 263 I CA 1.322 62.480 61.300 -0.238 0.000 1.367 263 I CB -1.519 36.305 38.000 -0.293 0.000 1.078 263 I HN 0.420 nan 8.210 nan 0.000 0.413 264 W N 2.343 123.623 121.300 -0.033 0.000 2.402 264 W HA 0.010 4.670 4.660 -0.000 0.000 0.286 264 W C 1.510 178.104 176.519 0.125 0.000 1.221 264 W CA 1.181 58.568 57.345 0.070 0.000 1.257 264 W CB -0.145 29.383 29.460 0.114 0.000 1.120 264 W HN 0.077 nan 8.180 nan 0.000 0.551 265 G N 1.630 110.485 108.800 0.091 0.000 3.963 265 G HA2 0.337 4.297 3.960 -0.000 0.000 0.315 265 G HA3 0.337 4.297 3.960 -0.000 0.000 0.315 265 G C -0.823 174.166 174.900 0.149 0.000 1.254 265 G CA -0.400 44.742 45.100 0.070 0.000 1.395 265 G HN 0.205 nan 8.290 nan 0.000 0.538 266 Q N 0.000 119.791 119.800 -0.016 0.000 2.315 266 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 266 Q CA 0.000 55.778 55.803 -0.041 0.000 1.022 266 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 266 Q HN 0.000 nan 8.270 nan 0.000 0.481