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 3ljf_1_C DATA FIRST_RESID 1 DATA SEQUENCE AFELPSLPYA IDALEPHISK ETLEFHHGKH HNTYVVKLNG LIPGTKFENK DATA SEQUENCE SLEEIVCSSD GGVFNNAAQI WNHTFYWNSL SPNGGGAPTG AVADAINAKW DATA SEQUENCE GSFDAFKEAL NDKAVNNFGS SWTWLVKLAD GSLDIVNTSN AATPLTDDGV DATA SEQUENCE TPILTVDLWE HAYYIDYRNV RPDYLKGFWS LVNWEFANAN FA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.419 177.584 -0.275 0.000 1.274 1 A CA 0.000 51.902 52.037 -0.224 0.000 0.836 1 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 2 F N 1.369 121.342 119.950 0.039 0.000 2.435 2 F HA 0.536 4.853 4.527 -0.350 0.000 0.316 2 F C 1.252 177.063 175.800 0.018 0.000 1.220 2 F CA 0.663 58.687 58.000 0.040 0.000 1.241 2 F CB 0.729 39.763 39.000 0.056 0.000 1.234 2 F HN 0.578 nan 8.300 nan 0.000 0.569 3 E N 0.590 120.918 120.200 0.214 0.000 2.367 3 E HA 0.325 4.467 4.350 -0.348 0.000 0.273 3 E C -1.630 174.992 176.600 0.036 0.000 0.903 3 E CA -1.295 55.156 56.400 0.085 0.000 0.764 3 E CB 2.825 32.551 29.700 0.043 0.000 1.252 3 E HN 0.326 nan 8.360 nan 0.000 0.446 4 L N 4.102 125.293 121.223 -0.052 0.000 2.418 4 L HA 0.205 4.337 4.340 -0.348 0.000 0.274 4 L C -2.136 174.678 176.870 -0.094 0.000 1.135 4 L CA -0.857 53.874 54.840 -0.182 0.000 0.870 4 L CB 0.034 41.939 42.059 -0.256 0.000 1.154 4 L HN 0.305 nan 8.230 nan 0.000 0.462 5 P HA 0.197 nan 4.420 nan 0.000 0.274 5 P C -0.659 176.657 177.300 0.025 0.000 1.237 5 P CA -0.478 62.625 63.100 0.005 0.000 0.793 5 P CB 0.787 32.514 31.700 0.045 0.000 0.977 6 S N 0.787 116.462 115.700 -0.043 0.000 2.589 6 S HA 0.151 4.413 4.470 -0.348 0.000 0.265 6 S C 0.419 174.830 174.600 -0.316 0.000 1.342 6 S CA -0.505 57.617 58.200 -0.130 0.000 1.005 6 S CB 0.005 63.121 63.200 -0.140 0.000 0.909 6 S HN 0.355 nan 8.310 nan 0.000 0.555 7 L N 2.664 123.528 121.223 -0.598 0.000 2.426 7 L HA 0.304 4.436 4.340 -0.348 0.000 0.271 7 L C -1.684 174.752 176.870 -0.722 0.000 1.169 7 L CA -1.805 52.501 54.840 -0.891 0.000 0.836 7 L CB -0.036 41.408 42.059 -1.024 0.000 1.112 7 L HN 0.419 nan 8.230 nan 0.000 0.465 8 P HA 0.064 nan 4.420 nan 0.000 0.249 8 P C -1.722 175.233 177.300 -0.575 0.000 1.241 8 P CA 0.606 63.316 63.100 -0.650 0.000 0.781 8 P CB -0.086 31.324 31.700 -0.483 0.000 1.088 9 Y N -4.331 115.866 120.300 -0.171 0.000 2.713 9 Y HA 0.682 5.023 4.550 -0.349 0.000 0.335 9 Y C -0.416 175.393 175.900 -0.152 0.000 1.222 9 Y CA -3.028 54.991 58.100 -0.135 0.000 1.061 9 Y CB -0.019 38.373 38.460 -0.113 0.000 1.314 9 Y HN -0.220 nan 8.280 nan 0.000 0.453 10 A N 1.028 123.904 122.820 0.093 0.000 2.507 10 A HA 0.357 4.468 4.320 -0.348 0.000 0.235 10 A C 0.834 178.447 177.584 0.049 0.000 1.070 10 A CA 0.273 52.323 52.037 0.022 0.000 0.768 10 A CB -0.430 18.579 19.000 0.015 0.000 1.011 10 A HN 0.911 nan 8.150 nan 0.000 0.502 11 I N -0.063 120.497 120.570 -0.018 0.000 2.850 11 I HA -0.101 3.861 4.170 -0.348 0.000 0.266 11 I C 1.073 177.202 176.117 0.020 0.000 1.257 11 I CA 1.619 62.910 61.300 -0.014 0.000 1.465 11 I CB -0.612 37.366 38.000 -0.037 0.000 1.091 11 I HN 0.614 nan 8.210 nan 0.000 0.467 12 D N 0.941 121.350 120.400 0.015 0.000 2.398 12 D HA 0.212 4.643 4.640 -0.348 0.000 0.210 12 D C 1.803 178.101 176.300 -0.003 0.000 1.094 12 D CA 0.585 54.591 54.000 0.009 0.000 0.839 12 D CB 0.005 40.805 40.800 0.000 0.000 0.963 12 D HN 0.326 nan 8.370 nan 0.000 0.506 13 A N 0.716 123.536 122.820 -0.001 0.000 2.125 13 A HA 0.027 4.138 4.320 -0.348 0.000 0.219 13 A C 2.031 179.546 177.584 -0.115 0.000 1.156 13 A CA 0.599 52.606 52.037 -0.050 0.000 0.671 13 A CB -0.532 18.446 19.000 -0.037 0.000 0.794 13 A HN 0.338 nan 8.150 nan 0.000 0.459 14 L N -0.400 120.764 121.223 -0.097 0.000 2.640 14 L HA 0.141 4.273 4.340 -0.348 0.000 0.230 14 L C 0.074 176.953 176.870 0.016 0.000 1.123 14 L CA -0.373 54.423 54.840 -0.073 0.000 0.900 14 L CB -0.134 41.880 42.059 -0.074 0.000 1.146 14 L HN 0.215 nan 8.230 nan 0.000 0.484 15 E N 2.364 122.553 120.200 -0.019 0.000 2.398 15 E HA 0.042 4.183 4.350 -0.348 0.000 0.263 15 E C -1.552 174.952 176.600 -0.160 0.000 1.046 15 E CA -1.049 55.318 56.400 -0.055 0.000 0.908 15 E CB 0.810 30.484 29.700 -0.043 0.000 0.963 15 E HN 0.022 nan 8.360 nan 0.000 0.431 16 P HA 0.082 nan 4.420 nan 0.000 0.261 16 P C 0.436 177.618 177.300 -0.195 0.000 1.352 16 P CA 0.357 63.311 63.100 -0.243 0.000 0.891 16 P CB 0.306 31.858 31.700 -0.247 0.000 1.383 17 H N 0.130 119.262 119.070 0.104 0.000 2.384 17 H HA 0.256 4.602 4.556 -0.349 0.000 0.300 17 H C 0.953 176.453 175.328 0.286 0.000 1.057 17 H CA 0.741 56.905 56.048 0.194 0.000 1.370 17 H CB 0.614 30.436 29.762 0.101 0.000 1.417 17 H HN 0.194 nan 8.280 nan 0.000 0.527 18 I N 1.815 122.565 120.570 0.299 0.000 2.512 18 I HA 0.078 4.039 4.170 -0.348 0.000 0.287 18 I C 0.060 176.288 176.117 0.186 0.000 1.069 18 I CA -0.678 60.810 61.300 0.313 0.000 1.056 18 I CB 2.079 40.311 38.000 0.385 0.000 1.229 18 I HN 0.038 nan 8.210 nan 0.000 0.429 19 S N 4.849 120.638 115.700 0.148 0.000 2.593 19 S HA 0.132 4.394 4.470 -0.348 0.000 0.269 19 S C 1.175 175.847 174.600 0.121 0.000 1.334 19 S CA -0.367 57.889 58.200 0.094 0.000 1.015 19 S CB 1.510 64.741 63.200 0.051 0.000 0.912 19 S HN 0.827 nan 8.310 nan 0.000 0.541 20 K N 1.042 121.490 120.400 0.081 0.000 2.074 20 K HA -0.237 3.875 4.320 -0.348 0.000 0.209 20 K C 2.047 178.716 176.600 0.115 0.000 1.048 20 K CA 2.014 58.346 56.287 0.075 0.000 0.926 20 K CB -0.367 32.159 32.500 0.043 0.000 0.713 20 K HN 0.836 nan 8.250 nan 0.000 0.444 21 E N -0.494 119.791 120.200 0.141 0.000 2.110 21 E HA -0.154 3.988 4.350 -0.348 0.000 0.193 21 E C 1.586 178.396 176.600 0.350 0.000 0.988 21 E CA 1.659 58.198 56.400 0.232 0.000 0.804 21 E CB 0.029 29.857 29.700 0.214 0.000 0.745 21 E HN 0.408 nan 8.360 nan 0.000 0.458 22 T N 1.478 116.204 114.554 0.286 0.000 2.746 22 T HA -0.127 4.015 4.350 -0.348 0.000 0.267 22 T C 1.863 176.826 174.700 0.440 0.000 1.039 22 T CA 0.987 63.306 62.100 0.365 0.000 1.142 22 T CB -0.123 68.953 68.868 0.346 0.000 0.866 22 T HN 0.168 nan 8.240 nan 0.000 0.444 23 L N 0.670 122.080 121.223 0.312 0.000 2.093 23 L HA -0.079 4.053 4.340 -0.348 0.000 0.208 23 L C 2.696 179.654 176.870 0.147 0.000 1.085 23 L CA 1.375 56.331 54.840 0.193 0.000 0.755 23 L CB -0.643 41.438 42.059 0.036 0.000 0.904 23 L HN 0.380 nan 8.230 nan 0.000 0.435 24 E N -0.095 120.176 120.200 0.118 0.000 2.051 24 E HA -0.209 3.932 4.350 -0.348 0.000 0.192 24 E C 2.127 178.693 176.600 -0.056 0.000 0.991 24 E CA 1.381 57.772 56.400 -0.015 0.000 0.799 24 E CB -0.161 29.477 29.700 -0.104 0.000 0.748 24 E HN 0.361 nan 8.360 nan 0.000 0.449 25 F N 0.109 120.146 119.950 0.144 0.000 2.149 25 F HA -0.080 4.213 4.527 -0.390 0.000 0.294 25 F C 2.430 178.415 175.800 0.309 0.000 1.095 25 F CA 1.436 59.526 58.000 0.150 0.000 1.276 25 F CB -0.464 38.624 39.000 0.147 0.000 1.023 25 F HN 0.104 nan 8.300 nan 0.000 0.480 26 H N -1.785 117.579 119.070 0.490 0.000 2.293 26 H HA -0.218 4.121 4.556 -0.361 0.000 0.300 26 H C 2.471 178.134 175.328 0.557 0.000 1.082 26 H CA 1.781 58.149 56.048 0.533 0.000 1.308 26 H CB -0.075 30.118 29.762 0.718 0.000 1.375 26 H HN 0.218 nan 8.280 nan 0.000 0.495 27 H N -0.568 118.715 119.070 0.355 0.000 2.370 27 H HA -0.005 4.354 4.556 -0.329 0.000 0.304 27 H C 2.262 177.627 175.328 0.061 0.000 1.055 27 H CA 1.172 57.298 56.048 0.130 0.000 1.373 27 H CB -0.155 29.278 29.762 -0.548 0.000 1.423 27 H HN 0.472 nan 8.280 nan 0.000 0.533 28 G N 0.385 109.182 108.800 -0.006 0.000 2.422 28 G HA2 -0.163 3.588 3.960 -0.348 0.000 0.218 28 G HA3 -0.163 3.588 3.960 -0.348 0.000 0.218 28 G C 1.694 176.493 174.900 -0.168 0.000 1.140 28 G CA 0.537 45.557 45.100 -0.133 0.000 0.775 28 G HN 0.320 nan 8.290 nan 0.000 0.545 29 K N -1.140 119.192 120.400 -0.113 0.000 2.274 29 K HA 0.225 4.336 4.320 -0.348 0.000 0.219 29 K C 2.267 178.741 176.600 -0.210 0.000 1.058 29 K CA 0.027 56.205 56.287 -0.182 0.000 0.920 29 K CB -0.182 32.185 32.500 -0.221 0.000 1.124 29 K HN 0.123 nan 8.250 nan 0.000 0.464 30 H N 0.004 119.002 119.070 -0.120 0.000 2.289 30 H HA -0.194 4.260 4.556 -0.171 0.000 0.296 30 H C 2.183 177.320 175.328 -0.318 0.000 1.091 30 H CA 2.164 58.032 56.048 -0.300 0.000 1.274 30 H CB -0.357 29.172 29.762 -0.388 0.000 1.364 30 H HN 0.388 nan 8.280 nan 0.000 0.490 31 H N 0.439 119.479 119.070 -0.049 0.000 2.353 31 H HA -0.152 4.184 4.556 -0.366 0.000 0.300 31 H C 2.445 177.737 175.328 -0.060 0.000 1.090 31 H CA 1.113 57.156 56.048 -0.009 0.000 1.327 31 H CB 0.231 30.073 29.762 0.133 0.000 1.383 31 H HN 0.199 nan 8.280 nan 0.000 0.508 32 N N -0.448 118.220 118.700 -0.053 0.000 2.069 32 N HA -0.144 4.388 4.740 -0.348 0.000 0.191 32 N C 1.765 177.214 175.510 -0.101 0.000 1.031 32 N CA 2.189 55.159 53.050 -0.133 0.000 0.852 32 N CB -0.300 38.078 38.487 -0.182 0.000 1.018 32 N HN 0.233 nan 8.380 nan 0.000 0.423 33 T N -0.581 113.859 114.554 -0.191 0.000 2.833 33 T HA -0.113 4.029 4.350 -0.348 0.000 0.269 33 T C 1.192 175.791 174.700 -0.167 0.000 1.054 33 T CA 1.113 63.080 62.100 -0.221 0.000 1.135 33 T CB -0.424 68.240 68.868 -0.341 0.000 0.869 33 T HN 0.291 nan 8.240 nan 0.000 0.466 34 Y N 0.950 121.245 120.300 -0.008 0.000 2.242 34 Y HA -0.059 4.377 4.550 -0.191 0.000 0.291 34 Y C 2.514 178.425 175.900 0.018 0.000 1.137 34 Y CA -0.140 57.961 58.100 0.002 0.000 1.181 34 Y CB -1.070 37.389 38.460 -0.002 0.000 0.989 34 Y HN 0.028 nan 8.280 nan 0.000 0.527 35 V N -0.092 119.926 119.914 0.174 0.000 2.237 35 V HA -0.282 3.629 4.120 -0.348 0.000 0.245 35 V C 2.517 178.676 176.094 0.108 0.000 1.046 35 V CA 1.922 64.299 62.300 0.128 0.000 1.007 35 V CB -1.252 30.613 31.823 0.070 0.000 0.638 35 V HN 0.407 nan 8.190 nan 0.000 0.445 36 V N -1.119 118.826 119.914 0.052 0.000 2.332 36 V HA -0.287 3.624 4.120 -0.348 0.000 0.248 36 V C 2.259 178.389 176.094 0.061 0.000 1.055 36 V CA 2.244 64.570 62.300 0.043 0.000 1.038 36 V CB -0.982 30.841 31.823 0.001 0.000 0.651 36 V HN 0.500 nan 8.190 nan 0.000 0.450 37 K N -0.085 120.351 120.400 0.060 0.000 2.097 37 K HA -0.040 4.072 4.320 -0.348 0.000 0.205 37 K C 2.127 178.785 176.600 0.096 0.000 1.050 37 K CA 1.624 57.954 56.287 0.072 0.000 0.938 37 K CB -0.386 32.160 32.500 0.077 0.000 0.718 37 K HN 0.479 nan 8.250 nan 0.000 0.442 38 L N 1.925 123.215 121.223 0.112 0.000 2.017 38 L HA -0.157 3.974 4.340 -0.348 0.000 0.208 38 L C 1.570 178.545 176.870 0.175 0.000 1.073 38 L CA 1.774 56.683 54.840 0.115 0.000 0.745 38 L CB -0.623 41.479 42.059 0.071 0.000 0.894 38 L HN 0.114 nan 8.230 nan 0.000 0.432 39 N N 0.177 118.996 118.700 0.199 0.000 2.192 39 N HA -0.149 4.382 4.740 -0.348 0.000 0.188 39 N C 1.725 177.309 175.510 0.123 0.000 1.013 39 N CA 1.443 54.602 53.050 0.182 0.000 0.863 39 N CB -0.664 37.908 38.487 0.142 0.000 0.990 39 N HN 0.579 nan 8.380 nan 0.000 0.430 40 G N -0.248 108.613 108.800 0.101 0.000 2.464 40 G HA2 -0.040 3.712 3.960 -0.348 0.000 0.217 40 G HA3 -0.040 3.712 3.960 -0.348 0.000 0.217 40 G C 1.567 176.522 174.900 0.092 0.000 1.138 40 G CA 0.118 45.266 45.100 0.080 0.000 0.793 40 G HN 0.247 nan 8.290 nan 0.000 0.539 41 L N 0.343 121.634 121.223 0.112 0.000 2.416 41 L HA 0.177 4.308 4.340 -0.348 0.000 0.216 41 L C 2.551 179.520 176.870 0.167 0.000 1.098 41 L CA 0.064 54.979 54.840 0.124 0.000 0.840 41 L CB -0.143 41.986 42.059 0.116 0.000 0.981 41 L HN 0.275 nan 8.230 nan 0.000 0.462 42 I N -2.104 118.582 120.570 0.192 0.000 2.226 42 I HA -0.013 3.948 4.170 -0.348 0.000 0.245 42 I C -1.432 174.796 176.117 0.184 0.000 1.100 42 I CA 0.136 61.587 61.300 0.251 0.000 1.374 42 I CB -2.225 35.943 38.000 0.280 0.000 1.057 42 I HN 0.046 nan 8.210 nan 0.000 0.413 43 P HA 0.191 nan 4.420 nan 0.000 0.268 43 P C 0.815 178.155 177.300 0.068 0.000 1.205 43 P CA 1.245 64.391 63.100 0.077 0.000 0.771 43 P CB 0.585 32.319 31.700 0.057 0.000 0.858 44 G N 0.549 109.375 108.800 0.042 0.000 2.132 44 G HA2 -0.139 3.612 3.960 -0.348 0.000 0.234 44 G HA3 -0.139 3.612 3.960 -0.348 0.000 0.234 44 G C 0.133 175.045 174.900 0.020 0.000 0.989 44 G CA 0.279 45.397 45.100 0.030 0.000 0.676 44 G HN 0.943 nan 8.290 nan 0.000 0.522 45 T N -3.526 111.034 114.554 0.011 0.000 2.792 45 T HA 0.631 4.773 4.350 -0.348 0.000 0.303 45 T C 1.418 176.046 174.700 -0.119 0.000 1.310 45 T CA 0.334 62.397 62.100 -0.060 0.000 1.007 45 T CB 1.244 70.112 68.868 0.001 0.000 1.335 45 T HN 0.350 nan 8.240 nan 0.000 0.504 46 K N 0.649 120.859 120.400 -0.317 0.000 1.987 46 K HA -0.140 3.972 4.320 -0.348 0.000 0.216 46 K C 1.682 178.201 176.600 -0.135 0.000 1.051 46 K CA 1.720 57.825 56.287 -0.303 0.000 0.942 46 K CB -1.181 31.001 32.500 -0.530 0.000 0.722 46 K HN 0.507 nan 8.250 nan 0.000 0.444 47 F N 2.399 122.395 119.950 0.077 0.000 2.127 47 F HA -0.271 4.050 4.527 -0.344 0.000 0.299 47 F C 2.556 178.429 175.800 0.122 0.000 1.068 47 F CA 1.875 59.943 58.000 0.112 0.000 1.263 47 F CB -1.434 37.642 39.000 0.125 0.000 1.016 47 F HN 0.337 nan 8.300 nan 0.000 0.491 48 E N 0.361 120.704 120.200 0.238 0.000 2.253 48 E HA -0.274 3.868 4.350 -0.348 0.000 0.202 48 E C 2.020 178.668 176.600 0.080 0.000 1.014 48 E CA 1.738 58.221 56.400 0.139 0.000 0.823 48 E CB -0.369 29.377 29.700 0.077 0.000 0.736 48 E HN 0.440 nan 8.360 nan 0.000 0.478 49 N N 0.162 118.917 118.700 0.091 0.000 2.245 49 N HA -0.057 4.475 4.740 -0.348 0.000 0.185 49 N C -0.080 175.487 175.510 0.095 0.000 1.036 49 N CA 0.494 53.581 53.050 0.061 0.000 0.857 49 N CB 0.083 38.595 38.487 0.043 0.000 1.015 49 N HN 0.062 nan 8.380 nan 0.000 0.436 50 K N 1.413 121.912 120.400 0.166 0.000 2.402 50 K HA 0.006 4.117 4.320 -0.348 0.000 0.265 50 K C 0.652 177.424 176.600 0.287 0.000 0.978 50 K CA 0.003 56.416 56.287 0.210 0.000 0.913 50 K CB 0.176 32.831 32.500 0.258 0.000 0.954 50 K HN 0.257 nan 8.250 nan 0.000 0.511 51 S N 0.569 116.422 115.700 0.255 0.000 2.614 51 S HA 0.029 4.290 4.470 -0.348 0.000 0.265 51 S C 1.185 175.969 174.600 0.305 0.000 1.303 51 S CA -0.791 57.599 58.200 0.317 0.000 1.000 51 S CB 0.731 64.059 63.200 0.212 0.000 0.935 51 S HN 0.569 nan 8.310 nan 0.000 0.551 52 L N 1.370 122.765 121.223 0.287 0.000 1.997 52 L HA -0.147 3.985 4.340 -0.348 0.000 0.216 52 L C 2.480 179.345 176.870 -0.009 0.000 1.074 52 L CA 2.078 56.892 54.840 -0.044 0.000 0.763 52 L CB -1.467 40.581 42.059 -0.018 0.000 0.890 52 L HN 0.933 nan 8.230 nan 0.000 0.434 53 E N -0.975 119.262 120.200 0.062 0.000 2.106 53 E HA -0.239 3.903 4.350 -0.348 0.000 0.192 53 E C 2.060 178.643 176.600 -0.029 0.000 0.984 53 E CA 1.229 57.604 56.400 -0.041 0.000 0.806 53 E CB -0.075 29.618 29.700 -0.011 0.000 0.750 53 E HN 0.611 nan 8.360 nan 0.000 0.458 54 E N 0.651 120.882 120.200 0.051 0.000 2.077 54 E HA -0.170 3.972 4.350 -0.348 0.000 0.193 54 E C 2.063 178.717 176.600 0.090 0.000 0.989 54 E CA 0.861 57.309 56.400 0.080 0.000 0.800 54 E CB 0.015 29.794 29.700 0.132 0.000 0.746 54 E HN 0.237 nan 8.360 nan 0.000 0.452 55 I N 0.208 120.820 120.570 0.070 0.000 2.142 55 I HA -0.265 3.696 4.170 -0.348 0.000 0.240 55 I C 2.279 178.321 176.117 -0.124 0.000 1.078 55 I CA 0.815 62.077 61.300 -0.063 0.000 1.343 55 I CB -0.330 37.572 38.000 -0.165 0.000 1.046 55 I HN 0.019 nan 8.210 nan 0.000 0.405 56 V N 0.140 119.980 119.914 -0.123 0.000 2.392 56 V HA -0.334 3.578 4.120 -0.348 0.000 0.249 56 V C 2.327 178.458 176.094 0.062 0.000 1.059 56 V CA 1.744 63.993 62.300 -0.085 0.000 1.051 56 V CB -0.657 31.027 31.823 -0.232 0.000 0.658 56 V HN 0.589 nan 8.190 nan 0.000 0.455 57 C N 0.326 119.612 119.300 -0.024 0.000 2.562 57 C HA 0.079 4.331 4.460 -0.348 0.000 0.266 57 C C 2.253 177.248 174.990 0.008 0.000 1.382 57 C CA 0.867 59.868 59.018 -0.028 0.000 1.742 57 C CB -1.152 26.546 27.740 -0.070 0.000 1.812 57 C HN 0.734 nan 8.230 nan 0.000 0.559 58 S N -0.788 114.949 115.700 0.062 0.000 2.855 58 S HA 0.229 4.491 4.470 -0.348 0.000 0.249 58 S C 0.122 174.826 174.600 0.174 0.000 1.033 58 S CA -0.185 58.090 58.200 0.126 0.000 1.038 58 S CB -0.155 63.173 63.200 0.212 0.000 0.960 58 S HN 0.495 nan 8.310 nan 0.000 0.548 59 S N 0.193 115.934 115.700 0.069 0.000 2.726 59 S HA 0.862 5.123 4.470 -0.348 0.000 0.308 59 S C -1.180 173.452 174.600 0.054 0.000 1.115 59 S CA -0.477 57.746 58.200 0.037 0.000 0.965 59 S CB 1.753 64.819 63.200 -0.224 0.000 1.145 59 S HN 0.182 nan 8.310 nan 0.000 0.532 60 D N -1.849 118.607 120.400 0.094 0.000 0.000 60 D HA 0.683 5.114 4.640 -0.348 0.000 0.000 60 D C 0.954 177.345 176.300 0.152 0.000 0.000 60 D CA 0.673 54.712 54.000 0.064 0.000 0.000 60 D CB 1.175 42.005 40.800 0.050 0.000 0.000 60 D HN 0.962 nan 8.370 nan 0.000 0.000 61 G N -0.094 108.783 108.800 0.129 0.000 2.629 61 G HA2 -0.299 3.453 3.960 -0.348 0.000 0.335 61 G HA3 -0.299 3.453 3.960 -0.348 0.000 0.335 61 G C 1.125 176.125 174.900 0.166 0.000 1.347 61 G CA 1.088 46.272 45.100 0.141 0.000 0.979 61 G HN 0.823 nan 8.290 nan 0.000 0.534 62 G N -1.353 107.523 108.800 0.127 0.000 2.448 62 G HA2 0.073 3.825 3.960 -0.348 0.000 0.219 62 G HA3 0.073 3.825 3.960 -0.348 0.000 0.219 62 G C 1.786 176.732 174.900 0.076 0.000 1.127 62 G CA 1.987 47.154 45.100 0.112 0.000 0.766 62 G HN 1.031 nan 8.290 nan 0.000 0.552 63 V N 0.023 119.970 119.914 0.056 0.000 2.548 63 V HA -0.037 3.874 4.120 -0.348 0.000 0.249 63 V C 2.213 178.246 176.094 -0.103 0.000 1.055 63 V CA 1.421 63.694 62.300 -0.045 0.000 1.065 63 V CB -0.482 31.258 31.823 -0.138 0.000 0.681 63 V HN 0.387 nan 8.190 nan 0.000 0.462 64 F N 1.917 121.796 119.950 -0.119 0.000 2.098 64 F HA -0.130 4.194 4.527 -0.340 0.000 0.294 64 F C 2.148 177.908 175.800 -0.066 0.000 1.107 64 F CA 2.107 60.037 58.000 -0.117 0.000 1.234 64 F CB -0.632 38.321 39.000 -0.079 0.000 1.002 64 F HN 0.199 nan 8.300 nan 0.000 0.472 65 N N 0.103 118.735 118.700 -0.114 0.000 2.149 65 N HA -0.235 4.297 4.740 -0.348 0.000 0.188 65 N C 1.483 176.868 175.510 -0.209 0.000 1.019 65 N CA 1.263 54.235 53.050 -0.131 0.000 0.857 65 N CB -0.279 38.279 38.487 0.118 0.000 0.997 65 N HN 0.343 nan 8.380 nan 0.000 0.426 66 N N 0.807 119.443 118.700 -0.107 0.000 2.171 66 N HA -0.023 4.508 4.740 -0.348 0.000 0.184 66 N C 1.780 177.181 175.510 -0.180 0.000 1.021 66 N CA 0.897 53.920 53.050 -0.044 0.000 0.854 66 N CB -0.201 38.333 38.487 0.077 0.000 0.994 66 N HN 0.207 nan 8.380 nan 0.000 0.426 67 A N 1.278 123.936 122.820 -0.269 0.000 1.873 67 A HA 0.058 4.170 4.320 -0.348 0.000 0.215 67 A C 2.374 179.758 177.584 -0.333 0.000 1.186 67 A CA 1.798 53.644 52.037 -0.318 0.000 0.616 67 A CB -0.773 18.015 19.000 -0.354 0.000 0.823 67 A HN 0.305 nan 8.150 nan 0.000 0.442 68 A N -1.282 121.203 122.820 -0.557 0.000 1.933 68 A HA -0.179 3.932 4.320 -0.348 0.000 0.218 68 A C 2.095 179.478 177.584 -0.334 0.000 1.175 68 A CA 1.655 53.365 52.037 -0.544 0.000 0.628 68 A CB -0.444 17.918 19.000 -1.063 0.000 0.814 68 A HN 0.474 nan 8.150 nan 0.000 0.444 69 Q N -0.480 119.060 119.800 -0.432 0.000 2.224 69 Q HA -0.049 4.083 4.340 -0.348 0.000 0.203 69 Q C 2.005 177.867 176.000 -0.229 0.000 0.970 69 Q CA 1.113 56.623 55.803 -0.489 0.000 0.865 69 Q CB -0.330 27.572 28.738 -1.394 0.000 0.922 69 Q HN 0.805 nan 8.270 nan 0.000 0.445 70 I N -1.349 119.144 120.570 -0.128 0.000 2.286 70 I HA -0.217 3.744 4.170 -0.348 0.000 0.245 70 I C 2.138 178.324 176.117 0.115 0.000 1.104 70 I CA 0.869 62.239 61.300 0.117 0.000 1.397 70 I CB -0.331 37.746 38.000 0.128 0.000 1.072 70 I HN 0.214 nan 8.210 nan 0.000 0.417 71 W N 2.361 123.602 121.300 -0.099 0.000 2.358 71 W HA -0.199 4.250 4.660 -0.351 0.000 0.303 71 W C 2.369 178.855 176.519 -0.055 0.000 1.208 71 W CA 1.580 58.894 57.345 -0.052 0.000 1.274 71 W CB -0.167 29.214 29.460 -0.131 0.000 1.138 71 W HN 0.072 nan 8.180 nan 0.000 0.515 72 N N -0.769 117.919 118.700 -0.020 0.000 2.142 72 N HA -0.182 4.350 4.740 -0.348 0.000 0.186 72 N C 1.295 176.489 175.510 -0.526 0.000 1.023 72 N CA 1.971 54.777 53.050 -0.406 0.000 0.852 72 N CB -1.019 36.786 38.487 -1.138 0.000 0.998 72 N HN 0.332 nan 8.380 nan 0.000 0.424 73 H N 0.008 118.840 119.070 -0.396 0.000 2.357 73 H HA 0.060 4.427 4.556 -0.314 0.000 0.301 73 H C 1.926 176.964 175.328 -0.484 0.000 1.082 73 H CA 1.680 57.416 56.048 -0.520 0.000 1.342 73 H CB -0.377 28.858 29.762 -0.879 0.000 1.389 73 H HN 0.135 nan 8.280 nan 0.000 0.511 74 T N 0.454 114.987 114.554 -0.035 0.000 2.720 74 T HA -0.201 3.940 4.350 -0.348 0.000 0.268 74 T C 1.729 176.369 174.700 -0.100 0.000 1.037 74 T CA 1.397 63.604 62.100 0.179 0.000 1.144 74 T CB -0.493 68.448 68.868 0.121 0.000 0.864 74 T HN 0.237 nan 8.240 nan 0.000 0.444 75 F N 0.538 120.244 119.950 -0.405 0.000 2.186 75 F HA -0.070 4.246 4.527 -0.352 0.000 0.299 75 F C 2.127 177.834 175.800 -0.155 0.000 1.090 75 F CA 0.840 58.646 58.000 -0.323 0.000 1.307 75 F CB -0.341 38.322 39.000 -0.561 0.000 1.019 75 F HN 0.180 nan 8.300 nan 0.000 0.489 76 Y N -0.726 119.424 120.300 -0.250 0.000 2.200 76 Y HA -0.221 4.120 4.550 -0.349 0.000 0.290 76 Y C 1.862 177.566 175.900 -0.327 0.000 1.137 76 Y CA 1.666 59.583 58.100 -0.305 0.000 1.163 76 Y CB -1.049 37.160 38.460 -0.418 0.000 0.988 76 Y HN 0.140 nan 8.280 nan 0.000 0.518 77 W N 0.682 121.893 121.300 -0.148 0.000 2.374 77 W HA -0.188 4.249 4.660 -0.372 0.000 0.288 77 W C 2.135 178.459 176.519 -0.324 0.000 1.218 77 W CA 0.690 57.897 57.345 -0.231 0.000 1.245 77 W CB -0.371 29.002 29.460 -0.144 0.000 1.126 77 W HN 0.028 nan 8.180 nan 0.000 0.545 78 N N -0.114 118.345 118.700 -0.402 0.000 2.396 78 N HA -0.085 4.447 4.740 -0.348 0.000 0.180 78 N C 1.423 176.386 175.510 -0.912 0.000 1.028 78 N CA 1.148 53.647 53.050 -0.918 0.000 0.893 78 N CB -0.349 36.998 38.487 -1.899 0.000 0.967 78 N HN 0.000 nan 8.380 nan 0.000 0.440 79 S N 0.366 115.735 115.700 -0.551 0.000 2.561 79 S HA 0.136 4.397 4.470 -0.348 0.000 0.225 79 S C 0.835 175.270 174.600 -0.275 0.000 0.977 79 S CA 0.313 58.396 58.200 -0.194 0.000 0.926 79 S CB 0.195 63.393 63.200 -0.004 0.000 0.769 79 S HN 0.181 nan 8.310 nan 0.000 0.533 80 L N 0.262 121.310 121.223 -0.293 0.000 2.303 80 L HA 0.774 4.905 4.340 -0.348 0.000 0.266 80 L C -0.159 176.552 176.870 -0.264 0.000 1.011 80 L CA -0.602 54.044 54.840 -0.323 0.000 0.818 80 L CB 1.945 43.829 42.059 -0.291 0.000 1.326 80 L HN -0.002 nan 8.230 nan 0.000 0.435 81 S N 0.846 116.321 115.700 -0.375 0.000 2.606 81 S HA 0.458 4.719 4.470 -0.348 0.000 0.290 81 S C -3.046 171.356 174.600 -0.330 0.000 1.103 81 S CA -0.865 57.118 58.200 -0.361 0.000 0.870 81 S CB 1.997 65.105 63.200 -0.154 0.000 1.077 81 S HN 0.310 nan 8.310 nan 0.000 0.448 82 P HA 0.257 nan 4.420 nan 0.000 0.272 82 P C 0.090 177.326 177.300 -0.106 0.000 1.230 82 P CA 0.588 63.581 63.100 -0.179 0.000 0.788 82 P CB -0.186 31.433 31.700 -0.136 0.000 0.949 83 N N -1.900 116.764 118.700 -0.060 0.000 2.678 83 N HA -0.209 4.322 4.740 -0.348 0.000 0.249 83 N C 0.272 175.755 175.510 -0.045 0.000 1.119 83 N CA 1.598 54.627 53.050 -0.035 0.000 0.718 83 N CB -2.129 36.350 38.487 -0.014 0.000 1.060 83 N HN 0.627 nan 8.380 nan 0.000 0.552 84 G N -2.172 106.568 108.800 -0.100 0.000 2.782 84 G HA2 0.796 4.547 3.960 -0.348 0.000 0.201 84 G HA3 0.796 4.547 3.960 -0.348 0.000 0.201 84 G C 0.645 175.478 174.900 -0.112 0.000 1.374 84 G CA 0.151 45.172 45.100 -0.131 0.000 1.039 84 G HN 1.372 nan 8.290 nan 0.000 0.576 85 G N -2.427 106.256 108.800 -0.195 0.000 2.760 85 G HA2 0.475 4.226 3.960 -0.348 0.000 0.246 85 G HA3 0.475 4.226 3.960 -0.348 0.000 0.246 85 G C 0.909 175.916 174.900 0.178 0.000 1.359 85 G CA 0.474 45.532 45.100 -0.070 0.000 0.861 85 G HN 2.743 nan 8.290 nan 0.000 0.541 86 G N -0.919 108.005 108.800 0.206 0.000 2.645 86 G HA2 0.366 4.118 3.960 -0.348 0.000 0.246 86 G HA3 0.366 4.118 3.960 -0.348 0.000 0.246 86 G C 0.925 175.957 174.900 0.220 0.000 1.322 86 G CA 1.483 46.705 45.100 0.204 0.000 0.898 86 G HN 2.697 nan 8.290 nan 0.000 0.573 87 A N 1.600 124.385 122.820 -0.058 0.000 2.483 87 A HA 0.612 4.724 4.320 -0.348 0.000 0.238 87 A C -0.889 176.219 177.584 -0.793 0.000 1.070 87 A CA 0.380 52.131 52.037 -0.477 0.000 0.770 87 A CB -0.131 18.669 19.000 -0.334 0.000 1.008 87 A HN 0.855 nan 8.150 nan 0.000 0.497 88 P HA 0.370 nan 4.420 nan 0.000 0.276 88 P C -0.159 176.568 177.300 -0.955 0.000 1.252 88 P CA 0.007 61.871 63.100 -2.060 0.000 0.802 88 P CB 1.004 31.433 31.700 -2.118 0.000 1.035 89 T N -3.821 110.335 114.554 -0.664 0.000 2.864 89 T HA 0.658 4.799 4.350 -0.348 0.000 0.289 89 T C 0.574 175.129 174.700 -0.240 0.000 1.082 89 T CA -0.011 61.891 62.100 -0.329 0.000 1.009 89 T CB 1.055 69.819 68.868 -0.173 0.000 1.234 89 T HN 0.741 nan 8.240 nan 0.000 0.526 90 G N 0.870 109.573 108.800 -0.162 0.000 2.581 90 G HA2 -0.026 3.726 3.960 -0.348 0.000 0.291 90 G HA3 -0.026 3.726 3.960 -0.348 0.000 0.291 90 G C 1.255 176.057 174.900 -0.163 0.000 1.277 90 G CA 0.971 45.998 45.100 -0.122 0.000 0.959 90 G HN 1.828 nan 8.290 nan 0.000 0.554 91 A N -1.593 121.142 122.820 -0.142 0.000 1.940 91 A HA 0.129 4.240 4.320 -0.348 0.000 0.219 91 A C 2.760 180.061 177.584 -0.471 0.000 1.176 91 A CA 3.303 55.203 52.037 -0.227 0.000 0.631 91 A CB -0.548 18.385 19.000 -0.111 0.000 0.814 91 A HN 1.416 nan 8.150 nan 0.000 0.446 92 V N -0.453 119.204 119.914 -0.429 0.000 2.453 92 V HA -0.174 3.738 4.120 -0.348 0.000 0.247 92 V C 3.026 178.885 176.094 -0.391 0.000 1.048 92 V CA 1.620 63.636 62.300 -0.474 0.000 1.049 92 V CB -1.084 30.632 31.823 -0.178 0.000 0.672 92 V HN 0.624 nan 8.190 nan 0.000 0.457 93 A N 0.039 122.619 122.820 -0.400 0.000 1.892 93 A HA -0.289 3.823 4.320 -0.348 0.000 0.218 93 A C 2.007 179.447 177.584 -0.240 0.000 1.188 93 A CA 2.284 54.083 52.037 -0.397 0.000 0.631 93 A CB -0.625 18.137 19.000 -0.397 0.000 0.822 93 A HN 0.536 nan 8.150 nan 0.000 0.447 94 D N -0.387 119.885 120.400 -0.213 0.000 2.183 94 D HA 0.051 4.482 4.640 -0.348 0.000 0.203 94 D C 2.201 178.430 176.300 -0.118 0.000 0.969 94 D CA 1.304 55.221 54.000 -0.138 0.000 0.842 94 D CB -0.351 40.381 40.800 -0.114 0.000 0.957 94 D HN 0.426 nan 8.370 nan 0.000 0.484 95 A N 0.651 123.353 122.820 -0.198 0.000 1.969 95 A HA -0.091 4.021 4.320 -0.348 0.000 0.218 95 A C 2.323 179.892 177.584 -0.025 0.000 1.169 95 A CA 0.609 52.572 52.037 -0.124 0.000 0.635 95 A CB -0.561 18.292 19.000 -0.245 0.000 0.810 95 A HN 0.162 nan 8.150 nan 0.000 0.445 96 I N 0.082 120.634 120.570 -0.030 0.000 2.179 96 I HA -0.273 3.689 4.170 -0.348 0.000 0.242 96 I C 2.128 178.377 176.117 0.220 0.000 1.088 96 I CA 1.233 62.624 61.300 0.151 0.000 1.357 96 I CB -0.408 37.556 38.000 -0.060 0.000 1.051 96 I HN 0.300 nan 8.210 nan 0.000 0.409 97 N N 1.123 119.876 118.700 0.087 0.000 2.104 97 N HA -0.158 4.373 4.740 -0.348 0.000 0.190 97 N C 1.860 177.405 175.510 0.058 0.000 1.024 97 N CA 1.638 54.741 53.050 0.088 0.000 0.853 97 N CB -0.443 38.060 38.487 0.027 0.000 1.008 97 N HN 0.370 nan 8.380 nan 0.000 0.424 98 A N 0.882 123.709 122.820 0.012 0.000 1.902 98 A HA -0.180 3.932 4.320 -0.348 0.000 0.217 98 A C 2.246 179.787 177.584 -0.072 0.000 1.181 98 A CA 1.910 53.935 52.037 -0.021 0.000 0.623 98 A CB -0.367 18.619 19.000 -0.023 0.000 0.818 98 A HN 0.265 nan 8.150 nan 0.000 0.443 99 K N -1.360 118.957 120.400 -0.139 0.000 2.021 99 K HA -0.060 4.052 4.320 -0.348 0.000 0.205 99 K C 1.538 177.876 176.600 -0.436 0.000 1.047 99 K CA 1.409 57.438 56.287 -0.430 0.000 0.943 99 K CB -0.302 31.633 32.500 -0.942 0.000 0.725 99 K HN 0.627 nan 8.250 nan 0.000 0.439 100 W N -0.048 121.293 121.300 0.069 0.000 3.211 100 W HA 0.306 4.758 4.660 -0.347 0.000 0.292 100 W C 0.990 177.545 176.519 0.060 0.000 1.268 100 W CA 0.642 58.040 57.345 0.089 0.000 1.702 100 W CB 0.250 29.807 29.460 0.161 0.000 1.092 100 W HN 0.544 nan 8.180 nan 0.000 0.643 101 G N 0.875 109.786 108.800 0.184 0.000 2.363 101 G HA2 -0.317 3.435 3.960 -0.348 0.000 0.238 101 G HA3 -0.317 3.435 3.960 -0.348 0.000 0.238 101 G C 0.325 175.303 174.900 0.130 0.000 1.062 101 G CA 0.775 45.947 45.100 0.121 0.000 0.629 101 G HN 0.381 nan 8.290 nan 0.000 0.514 102 S N -1.444 114.369 115.700 0.188 0.000 2.588 102 S HA 0.641 4.902 4.470 -0.348 0.000 0.269 102 S C 0.297 175.032 174.600 0.225 0.000 1.157 102 S CA 0.323 58.620 58.200 0.163 0.000 0.824 102 S CB 1.198 64.460 63.200 0.103 0.000 1.126 102 S HN 1.240 nan 8.310 nan 0.000 0.464 103 F N 1.916 121.894 119.950 0.047 0.000 2.102 103 F HA 0.006 4.324 4.527 -0.349 0.000 0.298 103 F C 1.578 177.394 175.800 0.027 0.000 1.105 103 F CA 2.121 60.152 58.000 0.052 0.000 1.239 103 F CB -0.747 38.236 39.000 -0.029 0.000 0.991 103 F HN 0.698 nan 8.300 nan 0.000 0.474 104 D N 0.489 120.761 120.400 -0.214 0.000 2.123 104 D HA -0.157 4.274 4.640 -0.348 0.000 0.196 104 D C 2.412 178.526 176.300 -0.310 0.000 0.992 104 D CA 1.594 55.366 54.000 -0.379 0.000 0.833 104 D CB -0.769 39.914 40.800 -0.196 0.000 0.954 104 D HN 0.375 nan 8.370 nan 0.000 0.455 105 A N 0.406 123.158 122.820 -0.112 0.000 1.902 105 A HA -0.163 3.949 4.320 -0.348 0.000 0.217 105 A C 2.073 179.561 177.584 -0.159 0.000 1.181 105 A CA 1.103 53.111 52.037 -0.047 0.000 0.623 105 A CB -0.954 18.125 19.000 0.131 0.000 0.818 105 A HN 0.270 nan 8.150 nan 0.000 0.443 106 F N 1.054 120.782 119.950 -0.371 0.000 2.069 106 F HA -0.202 4.117 4.527 -0.348 0.000 0.298 106 F C 2.120 177.534 175.800 -0.644 0.000 1.113 106 F CA 2.351 59.854 58.000 -0.830 0.000 1.214 106 F CB -0.556 38.090 39.000 -0.590 0.000 0.978 106 F HN 0.235 nan 8.300 nan 0.000 0.474 107 K N 0.551 120.339 120.400 -1.020 0.000 2.074 107 K HA -0.272 3.839 4.320 -0.348 0.000 0.209 107 K C 2.332 178.500 176.600 -0.720 0.000 1.048 107 K CA 1.915 57.461 56.287 -1.235 0.000 0.926 107 K CB -0.596 30.949 32.500 -1.592 0.000 0.713 107 K HN 0.632 nan 8.250 nan 0.000 0.444 108 E N 0.610 120.499 120.200 -0.517 0.000 2.051 108 E HA -0.218 3.923 4.350 -0.348 0.000 0.192 108 E C 1.827 178.281 176.600 -0.244 0.000 0.991 108 E CA 1.418 57.633 56.400 -0.307 0.000 0.799 108 E CB -0.300 29.273 29.700 -0.210 0.000 0.748 108 E HN 0.375 nan 8.360 nan 0.000 0.449 109 A N 1.834 124.488 122.820 -0.277 0.000 1.902 109 A HA -0.113 3.999 4.320 -0.348 0.000 0.217 109 A C 2.387 179.855 177.584 -0.194 0.000 1.181 109 A CA 1.385 53.319 52.037 -0.173 0.000 0.623 109 A CB -0.839 18.087 19.000 -0.124 0.000 0.818 109 A HN 0.380 nan 8.150 nan 0.000 0.443 110 L N -0.303 120.692 121.223 -0.381 0.000 2.046 110 L HA -0.205 3.927 4.340 -0.348 0.000 0.208 110 L C 2.218 179.021 176.870 -0.111 0.000 1.077 110 L CA 1.708 56.401 54.840 -0.244 0.000 0.747 110 L CB -0.394 41.457 42.059 -0.347 0.000 0.896 110 L HN 0.332 nan 8.230 nan 0.000 0.432 111 N N 0.134 118.780 118.700 -0.090 0.000 2.069 111 N HA -0.263 4.269 4.740 -0.348 0.000 0.191 111 N C 1.524 176.998 175.510 -0.060 0.000 1.031 111 N CA 1.878 54.904 53.050 -0.040 0.000 0.852 111 N CB -0.486 37.976 38.487 -0.042 0.000 1.018 111 N HN 0.456 nan 8.380 nan 0.000 0.423 112 D N 0.563 120.925 120.400 -0.065 0.000 2.149 112 D HA -0.116 4.315 4.640 -0.348 0.000 0.198 112 D C 1.571 177.863 176.300 -0.014 0.000 0.990 112 D CA 1.169 55.148 54.000 -0.035 0.000 0.839 112 D CB 0.205 40.989 40.800 -0.026 0.000 0.948 112 D HN 0.054 nan 8.370 nan 0.000 0.460 113 K N 0.161 120.556 120.400 -0.008 0.000 2.097 113 K HA -0.017 4.095 4.320 -0.348 0.000 0.205 113 K C 2.105 178.708 176.600 0.006 0.000 1.050 113 K CA 1.066 57.367 56.287 0.023 0.000 0.938 113 K CB -0.388 32.146 32.500 0.056 0.000 0.718 113 K HN 0.234 nan 8.250 nan 0.000 0.442 114 A N 1.521 124.317 122.820 -0.040 0.000 1.898 114 A HA -0.090 4.021 4.320 -0.348 0.000 0.214 114 A C 2.404 179.951 177.584 -0.060 0.000 1.183 114 A CA 1.515 53.507 52.037 -0.074 0.000 0.622 114 A CB -0.706 18.197 19.000 -0.162 0.000 0.824 114 A HN 0.147 nan 8.150 nan 0.000 0.444 115 V N -1.721 118.161 119.914 -0.054 0.000 2.626 115 V HA -0.146 3.766 4.120 -0.348 0.000 0.252 115 V C 1.368 177.462 176.094 -0.001 0.000 1.067 115 V CA 2.203 64.477 62.300 -0.044 0.000 1.081 115 V CB -0.909 30.889 31.823 -0.042 0.000 0.686 115 V HN 0.508 nan 8.190 nan 0.000 0.468 116 N N 0.932 119.641 118.700 0.014 0.000 2.336 116 N HA 0.041 4.573 4.740 -0.348 0.000 0.189 116 N C 0.431 175.992 175.510 0.084 0.000 1.113 116 N CA 0.153 53.232 53.050 0.049 0.000 0.858 116 N CB -0.295 38.212 38.487 0.033 0.000 0.970 116 N HN 0.463 nan 8.380 nan 0.000 0.471 117 N N 1.385 120.123 118.700 0.064 0.000 2.400 117 N HA -0.035 4.497 4.740 -0.348 0.000 0.267 117 N C -0.900 174.672 175.510 0.104 0.000 1.208 117 N CA -0.059 53.039 53.050 0.079 0.000 0.951 117 N CB -0.364 38.146 38.487 0.038 0.000 1.227 117 N HN -0.015 nan 8.380 nan 0.000 0.488 118 F N 3.290 123.219 119.950 -0.035 0.000 2.484 118 F HA 0.396 4.718 4.527 -0.342 0.000 0.360 118 F C 1.415 177.157 175.800 -0.095 0.000 1.101 118 F CA 1.174 59.141 58.000 -0.055 0.000 1.251 118 F CB 0.184 39.160 39.000 -0.040 0.000 1.132 118 F HN 0.701 nan 8.300 nan 0.000 0.570 119 G N 3.201 111.583 108.800 -0.695 0.000 2.598 119 G HA2 -0.210 3.541 3.960 -0.348 0.000 0.244 119 G HA3 -0.210 3.541 3.960 -0.348 0.000 0.244 119 G C -0.623 173.965 174.900 -0.521 0.000 1.302 119 G CA -0.450 44.267 45.100 -0.639 0.000 0.903 119 G HN 0.864 nan 8.290 nan 0.000 0.575 120 S N 0.710 115.996 115.700 -0.690 0.000 2.510 120 S HA 0.609 4.870 4.470 -0.348 0.000 0.279 120 S C 0.561 174.772 174.600 -0.649 0.000 1.284 120 S CA 0.700 58.216 58.200 -1.141 0.000 1.059 120 S CB 0.745 62.682 63.200 -2.105 0.000 0.901 120 S HN 1.908 nan 8.310 nan 0.000 0.491 121 S N 1.909 117.331 115.700 -0.462 0.000 2.655 121 S HA 0.736 4.997 4.470 -0.348 0.000 0.266 121 S C -2.169 172.300 174.600 -0.218 0.000 1.149 121 S CA -1.200 56.956 58.200 -0.074 0.000 0.818 121 S CB 0.664 63.851 63.200 -0.022 0.000 1.130 121 S HN 0.630 nan 8.310 nan 0.000 0.476 122 W N 0.041 121.378 121.300 0.061 0.000 3.022 122 W HA 0.684 5.129 4.660 -0.360 0.000 0.335 122 W C -0.801 175.629 176.519 -0.148 0.000 1.133 122 W CA -0.406 56.839 57.345 -0.166 0.000 1.219 122 W CB 2.267 31.557 29.460 -0.283 0.000 1.409 122 W HN 0.675 nan 8.180 nan 0.000 0.507 123 T N 1.823 116.318 114.554 -0.099 0.000 2.812 123 T HA 0.455 4.596 4.350 -0.348 0.000 0.282 123 T C -1.432 173.209 174.700 -0.099 0.000 0.990 123 T CA -0.456 61.644 62.100 -0.000 0.000 0.960 123 T CB 0.583 69.413 68.868 -0.062 0.000 0.948 123 T HN 0.229 nan 8.240 nan 0.000 0.438 124 W N 2.568 123.971 121.300 0.172 0.000 2.666 124 W HA 0.683 5.133 4.660 -0.349 0.000 0.334 124 W C -0.706 175.972 176.519 0.265 0.000 1.051 124 W CA -1.103 56.370 57.345 0.213 0.000 1.224 124 W CB 0.885 30.448 29.460 0.171 0.000 1.405 124 W HN 0.365 nan 8.180 nan 0.000 0.513 125 L N 5.090 126.655 121.223 0.570 0.000 2.264 125 L HA 0.738 4.869 4.340 -0.348 0.000 0.289 125 L C -0.338 176.834 176.870 0.503 0.000 1.044 125 L CA -0.771 54.404 54.840 0.559 0.000 0.807 125 L CB 0.249 42.657 42.059 0.583 0.000 1.192 125 L HN 0.341 nan 8.230 nan 0.000 0.425 126 V N 2.299 122.464 119.914 0.418 0.000 3.001 126 V HA 0.675 4.586 4.120 -0.348 0.000 0.314 126 V C -0.813 175.434 176.094 0.255 0.000 1.099 126 V CA -1.060 61.413 62.300 0.289 0.000 0.989 126 V CB 1.825 33.740 31.823 0.154 0.000 1.040 126 V HN 0.840 nan 8.190 nan 0.000 0.434 127 K N 2.363 122.862 120.400 0.166 0.000 2.265 127 K HA 0.627 4.738 4.320 -0.348 0.000 0.267 127 K C -1.147 175.468 176.600 0.026 0.000 0.994 127 K CA -0.727 55.624 56.287 0.107 0.000 0.860 127 K CB 1.452 33.944 32.500 -0.014 0.000 1.099 127 K HN 0.684 nan 8.250 nan 0.000 0.448 128 L N 3.333 124.572 121.223 0.028 0.000 2.466 128 L HA 0.242 4.374 4.340 -0.348 0.000 0.257 128 L C 1.461 178.310 176.870 -0.034 0.000 1.189 128 L CA 0.646 55.483 54.840 -0.004 0.000 0.813 128 L CB 0.764 42.828 42.059 0.007 0.000 1.118 128 L HN 0.944 nan 8.230 nan 0.000 0.471 129 A N 0.988 123.785 122.820 -0.039 0.000 1.978 129 A HA -0.191 3.921 4.320 -0.348 0.000 0.220 129 A C 1.384 178.944 177.584 -0.040 0.000 1.170 129 A CA 1.605 53.615 52.037 -0.045 0.000 0.636 129 A CB -0.871 18.104 19.000 -0.041 0.000 0.810 129 A HN 0.889 nan 8.150 nan 0.000 0.448 130 D N -2.090 118.292 120.400 -0.030 0.000 2.352 130 D HA 0.263 4.695 4.640 -0.348 0.000 0.232 130 D C 1.192 177.478 176.300 -0.024 0.000 1.055 130 D CA 1.035 55.020 54.000 -0.026 0.000 0.891 130 D CB -0.632 40.155 40.800 -0.021 0.000 0.897 130 D HN 0.766 nan 8.370 nan 0.000 0.529 131 G N -0.026 108.753 108.800 -0.034 0.000 2.253 131 G HA2 -0.309 3.442 3.960 -0.348 0.000 0.251 131 G HA3 -0.309 3.442 3.960 -0.348 0.000 0.251 131 G C 0.463 175.377 174.900 0.023 0.000 0.998 131 G CA 0.463 45.543 45.100 -0.034 0.000 0.621 131 G HN 0.932 nan 8.290 nan 0.000 0.524 132 S N 0.712 116.425 115.700 0.021 0.000 2.580 132 S HA 0.702 4.963 4.470 -0.348 0.000 0.274 132 S C 0.527 175.173 174.600 0.076 0.000 1.329 132 S CA -0.674 57.543 58.200 0.028 0.000 1.036 132 S CB 1.413 64.593 63.200 -0.034 0.000 0.919 132 S HN 0.657 nan 8.310 nan 0.000 0.515 133 L N 2.043 123.322 121.223 0.094 0.000 2.418 133 L HA 0.588 4.720 4.340 -0.348 0.000 0.265 133 L C 0.165 177.122 176.870 0.146 0.000 1.143 133 L CA -0.332 54.635 54.840 0.211 0.000 0.809 133 L CB 0.866 43.129 42.059 0.340 0.000 1.124 133 L HN 0.773 nan 8.230 nan 0.000 0.456 134 D N 0.746 121.370 120.400 0.374 0.000 2.615 134 D HA 0.520 4.952 4.640 -0.348 0.000 0.267 134 D C -1.302 175.349 176.300 0.585 0.000 1.236 134 D CA -0.378 53.878 54.000 0.428 0.000 0.839 134 D CB 1.958 42.894 40.800 0.225 0.000 1.380 134 D HN 0.212 nan 8.370 nan 0.000 0.433 135 I N 1.534 122.444 120.570 0.567 0.000 2.389 135 I HA 0.481 4.442 4.170 -0.348 0.000 0.288 135 I C -0.374 175.942 176.117 0.332 0.000 0.999 135 I CA -0.939 60.637 61.300 0.460 0.000 1.129 135 I CB 1.639 39.881 38.000 0.403 0.000 1.288 135 I HN 0.206 nan 8.210 nan 0.000 0.444 136 V N 2.515 122.627 119.914 0.329 0.000 2.876 136 V HA 0.666 4.577 4.120 -0.348 0.000 0.312 136 V C -0.864 175.446 176.094 0.360 0.000 1.085 136 V CA -0.686 61.778 62.300 0.272 0.000 0.945 136 V CB 2.048 33.984 31.823 0.188 0.000 1.017 136 V HN 0.585 nan 8.190 nan 0.000 0.428 137 N N 2.086 120.959 118.700 0.289 0.000 2.399 137 N HA 0.796 5.328 4.740 -0.348 0.000 0.295 137 N C -0.206 175.499 175.510 0.324 0.000 1.048 137 N CA -0.146 53.091 53.050 0.312 0.000 0.886 137 N CB 2.026 40.632 38.487 0.198 0.000 1.185 137 N HN 1.142 nan 8.380 nan 0.000 0.487 138 T N -2.313 112.508 114.554 0.445 0.000 2.916 138 T HA 0.684 4.826 4.350 -0.348 0.000 0.292 138 T C -0.304 174.634 174.700 0.398 0.000 1.055 138 T CA -0.739 61.595 62.100 0.391 0.000 1.009 138 T CB 1.267 70.398 68.868 0.439 0.000 1.118 138 T HN 0.139 nan 8.240 nan 0.000 0.497 139 S N 1.955 117.843 115.700 0.313 0.000 2.501 139 S HA 0.594 4.856 4.470 -0.348 0.000 0.301 139 S C 0.438 175.244 174.600 0.344 0.000 1.096 139 S CA -0.593 57.759 58.200 0.254 0.000 1.063 139 S CB 1.076 64.365 63.200 0.149 0.000 1.042 139 S HN 0.921 nan 8.310 nan 0.000 0.494 140 N N 1.954 120.843 118.700 0.316 0.000 2.057 140 N HA -0.320 4.212 4.740 -0.348 0.000 0.158 140 N C 0.910 176.924 175.510 0.841 0.000 0.489 140 N CA 2.204 55.569 53.050 0.525 0.000 1.377 140 N CB -1.404 37.286 38.487 0.339 0.000 1.348 140 N HN 0.760 nan 8.380 nan 0.000 0.413 141 A N 0.336 123.483 122.820 0.544 0.000 2.343 141 A HA 0.677 4.789 4.320 -0.348 0.000 0.223 141 A C 0.809 178.542 177.584 0.248 0.000 1.214 141 A CA 0.992 53.226 52.037 0.330 0.000 0.900 141 A CB -0.195 18.850 19.000 0.075 0.000 0.942 141 A HN 0.903 nan 8.150 nan 0.000 0.507 142 A N 0.031 123.084 122.820 0.388 0.000 2.555 142 A HA 0.461 4.572 4.320 -0.348 0.000 0.233 142 A C 0.485 178.156 177.584 0.146 0.000 1.060 142 A CA 1.266 53.495 52.037 0.319 0.000 0.759 142 A CB -0.152 18.987 19.000 0.230 0.000 0.995 142 A HN 0.813 nan 8.150 nan 0.000 0.506 143 T N 1.504 116.036 114.554 -0.038 0.000 2.932 143 T HA 0.591 4.733 4.350 -0.348 0.000 0.318 143 T C -2.443 171.889 174.700 -0.615 0.000 1.265 143 T CA -0.916 60.928 62.100 -0.426 0.000 1.036 143 T CB 1.919 70.524 68.868 -0.438 0.000 1.209 143 T HN 0.356 nan 8.240 nan 0.000 0.484 144 P HA 0.028 nan 4.420 nan 0.000 0.234 144 P C 1.676 178.611 177.300 -0.608 0.000 1.167 144 P CA 0.057 62.743 63.100 -0.690 0.000 0.763 144 P CB 0.081 31.340 31.700 -0.736 0.000 0.835 145 L N 1.060 121.812 121.223 -0.785 0.000 2.079 145 L HA -0.108 4.024 4.340 -0.348 0.000 0.210 145 L C 1.944 178.527 176.870 -0.477 0.000 1.081 145 L CA 2.649 57.027 54.840 -0.771 0.000 0.752 145 L CB -1.191 40.105 42.059 -1.272 0.000 0.896 145 L HN 0.142 nan 8.230 nan 0.000 0.433 146 T N -3.846 110.485 114.554 -0.371 0.000 3.163 146 T HA -0.042 4.100 4.350 -0.348 0.000 0.260 146 T C 0.481 175.058 174.700 -0.206 0.000 1.156 146 T CA -0.098 61.857 62.100 -0.241 0.000 1.072 146 T CB -0.396 68.366 68.868 -0.177 0.000 0.937 146 T HN 0.162 nan 8.240 nan 0.000 0.528 147 D N 3.847 124.111 120.400 -0.227 0.000 2.411 147 D HA 0.251 4.682 4.640 -0.348 0.000 0.225 147 D C -0.586 175.622 176.300 -0.153 0.000 1.156 147 D CA -0.432 53.465 54.000 -0.172 0.000 0.874 147 D CB 0.915 41.611 40.800 -0.172 0.000 1.034 147 D HN 0.549 nan 8.370 nan 0.000 0.502 148 D N 0.119 120.446 120.400 -0.121 0.000 2.443 148 D HA 0.325 4.756 4.640 -0.348 0.000 0.239 148 D C 1.622 177.870 176.300 -0.086 0.000 1.136 148 D CA -0.267 53.673 54.000 -0.100 0.000 0.879 148 D CB 0.545 41.298 40.800 -0.078 0.000 1.195 148 D HN 0.497 nan 8.370 nan 0.000 0.443 149 G N 0.471 109.223 108.800 -0.080 0.000 2.234 149 G HA2 -0.257 3.495 3.960 -0.348 0.000 0.260 149 G HA3 -0.257 3.495 3.960 -0.348 0.000 0.260 149 G C 0.170 175.026 174.900 -0.074 0.000 0.987 149 G CA 0.300 45.358 45.100 -0.069 0.000 0.625 149 G HN 0.632 nan 8.290 nan 0.000 0.532 150 V N 1.916 121.775 119.914 -0.092 0.000 2.370 150 V HA 0.577 4.489 4.120 -0.348 0.000 0.279 150 V C 0.374 176.407 176.094 -0.102 0.000 1.029 150 V CA 0.089 62.335 62.300 -0.089 0.000 0.870 150 V CB 1.607 33.365 31.823 -0.109 0.000 0.984 150 V HN 0.244 nan 8.190 nan 0.000 0.451 151 T N 8.292 122.810 114.554 -0.061 0.000 2.753 151 T HA 0.342 4.483 4.350 -0.348 0.000 0.297 151 T C -2.582 172.137 174.700 0.031 0.000 0.981 151 T CA -1.205 60.875 62.100 -0.033 0.000 0.956 151 T CB 1.295 70.144 68.868 -0.032 0.000 0.936 151 T HN 0.395 nan 8.240 nan 0.000 0.463 152 P HA 0.171 nan 4.420 nan 0.000 0.267 152 P C 0.277 177.810 177.300 0.388 0.000 1.209 152 P CA -0.260 62.879 63.100 0.066 0.000 0.763 152 P CB 0.546 32.072 31.700 -0.290 0.000 0.816 153 I N 2.601 123.478 120.570 0.512 0.000 2.899 153 I HA 0.215 4.176 4.170 -0.348 0.000 0.257 153 I C 0.606 177.077 176.117 0.590 0.000 1.115 153 I CA 0.919 62.516 61.300 0.495 0.000 1.451 153 I CB -0.608 37.654 38.000 0.437 0.000 1.251 153 I HN 0.219 nan 8.210 nan 0.000 0.456 154 L N -1.163 120.501 121.223 0.735 0.000 2.540 154 L HA 0.567 4.699 4.340 -0.348 0.000 0.256 154 L C -0.402 176.881 176.870 0.688 0.000 1.001 154 L CA -0.139 55.100 54.840 0.665 0.000 0.843 154 L CB 1.856 44.170 42.059 0.424 0.000 1.436 154 L HN -0.071 nan 8.230 nan 0.000 0.410 155 T N 0.457 115.295 114.554 0.474 0.000 2.900 155 T HA 0.757 4.899 4.350 -0.348 0.000 0.303 155 T C -1.955 172.769 174.700 0.040 0.000 1.142 155 T CA -0.407 61.707 62.100 0.023 0.000 1.007 155 T CB 1.700 70.215 68.868 -0.589 0.000 1.156 155 T HN 0.476 nan 8.240 nan 0.000 0.490 156 V N 3.200 122.975 119.914 -0.232 0.000 2.531 156 V HA 0.569 4.480 4.120 -0.348 0.000 0.301 156 V C -1.076 174.826 176.094 -0.320 0.000 1.034 156 V CA -0.748 61.387 62.300 -0.276 0.000 0.865 156 V CB 1.826 33.074 31.823 -0.959 0.000 0.995 156 V HN 0.982 nan 8.190 nan 0.000 0.424 157 D N 5.258 125.311 120.400 -0.577 0.000 2.308 157 D HA 0.267 4.699 4.640 -0.348 0.000 0.251 157 D C 0.194 176.185 176.300 -0.516 0.000 1.127 157 D CA -0.159 53.177 54.000 -1.106 0.000 0.876 157 D CB 1.747 41.542 40.800 -1.675 0.000 1.176 157 D HN 0.391 nan 8.370 nan 0.000 0.446 158 L N 3.610 124.525 121.223 -0.513 0.000 2.808 158 L HA 0.271 4.402 4.340 -0.348 0.000 0.246 158 L C -0.238 176.503 176.870 -0.215 0.000 1.153 158 L CA -0.519 54.211 54.840 -0.184 0.000 0.956 158 L CB -0.987 40.982 42.059 -0.150 0.000 1.270 158 L HN 0.460 nan 8.230 nan 0.000 0.528 159 W N 1.245 122.103 121.300 -0.737 0.000 2.231 159 W HA 0.015 4.471 4.660 -0.339 0.000 0.341 159 W C 1.780 177.780 176.519 -0.865 0.000 1.298 159 W CA 0.185 57.053 57.345 -0.795 0.000 1.266 159 W CB 0.408 29.189 29.460 -1.132 0.000 1.172 159 W HN 0.177 nan 8.180 nan 0.000 0.568 160 E N 0.562 120.397 120.200 -0.610 0.000 2.265 160 E HA -0.268 3.873 4.350 -0.348 0.000 0.196 160 E C 1.957 178.067 176.600 -0.817 0.000 0.996 160 E CA 1.457 57.344 56.400 -0.854 0.000 0.832 160 E CB -0.186 29.163 29.700 -0.584 0.000 0.756 160 E HN 0.644 nan 8.360 nan 0.000 0.491 161 H N -0.923 117.845 119.070 -0.503 0.000 2.491 161 H HA 0.131 4.504 4.556 -0.306 0.000 0.290 161 H C 1.923 176.895 175.328 -0.592 0.000 1.050 161 H CA 0.733 56.480 56.048 -0.502 0.000 1.309 161 H CB -0.027 29.342 29.762 -0.656 0.000 1.392 161 H HN 0.108 nan 8.280 nan 0.000 0.554 162 A N 1.262 123.734 122.820 -0.580 0.000 2.070 162 A HA -0.151 3.961 4.320 -0.348 0.000 0.220 162 A C 1.468 178.946 177.584 -0.177 0.000 1.159 162 A CA 1.369 53.224 52.037 -0.303 0.000 0.656 162 A CB -0.690 18.152 19.000 -0.262 0.000 0.800 162 A HN 0.796 nan 8.150 nan 0.000 0.453 163 Y N -7.534 112.593 120.300 -0.290 0.000 2.729 163 Y HA 0.394 4.742 4.550 -0.337 0.000 0.266 163 Y C 1.357 177.268 175.900 0.020 0.000 1.064 163 Y CA -0.785 57.217 58.100 -0.163 0.000 1.251 163 Y CB -0.414 37.689 38.460 -0.596 0.000 1.379 163 Y HN 0.017 nan 8.280 nan 0.000 0.569 164 Y N 1.717 121.778 120.300 -0.399 0.000 2.224 164 Y HA -0.159 4.183 4.550 -0.346 0.000 0.289 164 Y C 2.044 177.901 175.900 -0.072 0.000 1.146 164 Y CA 2.136 60.120 58.100 -0.195 0.000 1.182 164 Y CB -0.160 38.126 38.460 -0.290 0.000 0.983 164 Y HN 0.218 nan 8.280 nan 0.000 0.524 165 I N -0.355 120.222 120.570 0.011 0.000 2.286 165 I HA -0.307 3.654 4.170 -0.348 0.000 0.248 165 I C 1.497 177.549 176.117 -0.109 0.000 1.115 165 I CA 1.632 62.908 61.300 -0.041 0.000 1.392 165 I CB -0.259 37.728 38.000 -0.021 0.000 1.065 165 I HN 0.199 nan 8.210 nan 0.000 0.418 166 D N -0.758 119.560 120.400 -0.136 0.000 2.324 166 D HA -0.030 4.401 4.640 -0.348 0.000 0.212 166 D C 1.117 177.046 176.300 -0.617 0.000 0.984 166 D CA 1.160 54.919 54.000 -0.402 0.000 0.885 166 D CB 0.249 40.726 40.800 -0.539 0.000 0.996 166 D HN 0.378 nan 8.370 nan 0.000 0.505 167 Y N 0.043 120.360 120.300 0.029 0.000 2.563 167 Y HA 0.234 4.574 4.550 -0.350 0.000 0.250 167 Y C 1.011 176.837 175.900 -0.123 0.000 1.126 167 Y CA -0.585 57.522 58.100 0.012 0.000 1.231 167 Y CB 0.590 39.118 38.460 0.113 0.000 1.288 167 Y HN -0.319 nan 8.280 nan 0.000 0.537 168 R N 0.968 121.287 120.500 -0.302 0.000 3.772 168 R HA -0.312 3.820 4.340 -0.348 0.000 0.480 168 R C 1.144 177.123 176.300 -0.535 0.000 0.241 168 R CA 1.776 57.318 56.100 -0.931 0.000 1.508 168 R CB -1.708 28.283 30.300 -0.515 0.000 0.956 168 R HN 0.550 nan 8.270 nan 0.000 0.583 169 N N 1.843 120.431 118.700 -0.188 0.000 2.461 169 N HA -0.025 4.507 4.740 -0.348 0.000 0.188 169 N C 0.603 176.172 175.510 0.097 0.000 1.134 169 N CA 0.645 53.773 53.050 0.130 0.000 0.878 169 N CB 0.166 38.731 38.487 0.130 0.000 0.972 169 N HN 0.230 nan 8.380 nan 0.000 0.456 170 V N 2.016 121.961 119.914 0.051 0.000 2.299 170 V HA 0.212 4.123 4.120 -0.348 0.000 0.255 170 V C 1.330 177.352 176.094 -0.122 0.000 1.100 170 V CA -0.527 61.772 62.300 -0.003 0.000 0.938 170 V CB -0.087 31.750 31.823 0.024 0.000 1.139 170 V HN 0.113 nan 8.190 nan 0.000 0.490 171 R N 4.942 125.309 120.500 -0.220 0.000 2.091 171 R HA -0.053 4.078 4.340 -0.348 0.000 0.238 171 R C -0.655 175.499 176.300 -0.243 0.000 1.136 171 R CA 2.039 57.909 56.100 -0.384 0.000 0.959 171 R CB -0.918 29.193 30.300 -0.315 0.000 0.856 171 R HN 0.632 nan 8.270 nan 0.000 0.437 172 P HA -0.110 nan 4.420 nan 0.000 0.218 172 P C 0.292 177.501 177.300 -0.152 0.000 1.149 172 P CA 1.245 64.272 63.100 -0.120 0.000 0.817 172 P CB 0.034 31.692 31.700 -0.070 0.000 0.785 173 D N -1.862 118.427 120.400 -0.185 0.000 2.117 173 D HA -0.168 4.264 4.640 -0.348 0.000 0.198 173 D C 1.830 177.700 176.300 -0.717 0.000 0.982 173 D CA 0.984 54.827 54.000 -0.261 0.000 0.828 173 D CB -0.986 39.768 40.800 -0.075 0.000 0.967 173 D HN 0.167 nan 8.370 nan 0.000 0.464 174 Y N 1.421 121.112 120.300 -1.015 0.000 2.181 174 Y HA -0.134 4.210 4.550 -0.343 0.000 0.288 174 Y C 1.991 177.625 175.900 -0.444 0.000 1.146 174 Y CA 1.245 58.727 58.100 -1.029 0.000 1.164 174 Y CB -0.573 37.495 38.460 -0.653 0.000 0.982 174 Y HN -0.077 nan 8.280 nan 0.000 0.515 175 L N 0.177 121.118 121.223 -0.469 0.000 2.131 175 L HA -0.207 3.924 4.340 -0.348 0.000 0.210 175 L C 2.613 179.419 176.870 -0.108 0.000 1.092 175 L CA 1.383 55.987 54.840 -0.393 0.000 0.759 175 L CB -0.505 41.441 42.059 -0.188 0.000 0.903 175 L HN 0.124 nan 8.230 nan 0.000 0.435 176 K N -0.065 120.294 120.400 -0.068 0.000 2.103 176 K HA -0.152 3.960 4.320 -0.348 0.000 0.207 176 K C 2.062 178.666 176.600 0.007 0.000 1.048 176 K CA 1.424 57.746 56.287 0.057 0.000 0.930 176 K CB -0.358 32.154 32.500 0.020 0.000 0.716 176 K HN 0.435 nan 8.250 nan 0.000 0.444 177 G N 0.689 109.438 108.800 -0.086 0.000 2.402 177 G HA2 -0.262 3.490 3.960 -0.348 0.000 0.216 177 G HA3 -0.262 3.490 3.960 -0.348 0.000 0.216 177 G C 1.347 176.135 174.900 -0.186 0.000 1.162 177 G CA 0.366 45.451 45.100 -0.024 0.000 0.777 177 G HN 0.298 nan 8.290 nan 0.000 0.539 178 F N 0.567 120.249 119.950 -0.447 0.000 2.091 178 F HA -0.137 4.180 4.527 -0.350 0.000 0.299 178 F C 2.247 177.739 175.800 -0.513 0.000 1.103 178 F CA 1.605 59.264 58.000 -0.568 0.000 1.228 178 F CB -0.315 38.159 39.000 -0.876 0.000 0.984 178 F HN 0.237 nan 8.300 nan 0.000 0.477 179 W N -0.021 121.131 121.300 -0.247 0.000 2.525 179 W HA -0.054 4.400 4.660 -0.343 0.000 0.259 179 W C 2.412 178.758 176.519 -0.289 0.000 1.253 179 W CA 0.861 58.063 57.345 -0.238 0.000 1.262 179 W CB -0.451 29.007 29.460 -0.004 0.000 1.122 179 W HN -0.098 nan 8.180 nan 0.000 0.607 180 S N -0.066 115.496 115.700 -0.230 0.000 2.548 180 S HA 0.139 4.401 4.470 -0.348 0.000 0.215 180 S C 1.405 175.757 174.600 -0.414 0.000 0.976 180 S CA 0.422 58.404 58.200 -0.363 0.000 0.908 180 S CB 0.091 62.801 63.200 -0.816 0.000 0.781 180 S HN 0.197 nan 8.310 nan 0.000 0.519 181 L N 0.931 121.864 121.223 -0.484 0.000 2.781 181 L HA 0.258 4.390 4.340 -0.348 0.000 0.245 181 L C -0.068 176.433 176.870 -0.616 0.000 1.118 181 L CA -0.102 54.458 54.840 -0.468 0.000 0.918 181 L CB 0.180 41.997 42.059 -0.404 0.000 1.246 181 L HN 0.048 nan 8.230 nan 0.000 0.526 182 V N 1.020 120.401 119.914 -0.889 0.000 2.678 182 V HA -0.140 3.771 4.120 -0.348 0.000 0.304 182 V C 0.545 176.149 176.094 -0.817 0.000 1.086 182 V CA 0.087 61.733 62.300 -1.089 0.000 1.246 182 V CB -0.371 30.609 31.823 -1.405 0.000 0.861 182 V HN 0.337 nan 8.190 nan 0.000 0.491 183 N N 4.131 122.484 118.700 -0.578 0.000 2.719 183 N HA 0.177 4.708 4.740 -0.348 0.000 0.243 183 N C 0.454 175.860 175.510 -0.174 0.000 1.104 183 N CA -0.434 52.443 53.050 -0.289 0.000 0.981 183 N CB 0.037 38.437 38.487 -0.144 0.000 1.290 183 N HN 0.789 nan 8.380 nan 0.000 0.513 184 W N 1.557 122.866 121.300 0.015 0.000 2.392 184 W HA -0.054 4.400 4.660 -0.344 0.000 0.279 184 W C 1.711 178.258 176.519 0.048 0.000 1.225 184 W CA 0.075 57.438 57.345 0.029 0.000 1.233 184 W CB 0.294 29.742 29.460 -0.019 0.000 1.122 184 W HN 0.524 nan 8.180 nan 0.000 0.561 185 E N -0.240 120.103 120.200 0.238 0.000 2.077 185 E HA -0.231 3.911 4.350 -0.348 0.000 0.193 185 E C 1.895 178.621 176.600 0.210 0.000 0.989 185 E CA 1.265 57.777 56.400 0.188 0.000 0.800 185 E CB -0.588 29.198 29.700 0.143 0.000 0.746 185 E HN 0.250 nan 8.360 nan 0.000 0.452 186 F N 1.808 121.779 119.950 0.036 0.000 2.134 186 F HA -0.152 4.168 4.527 -0.346 0.000 0.299 186 F C 2.241 178.085 175.800 0.073 0.000 1.097 186 F CA 1.288 59.289 58.000 0.002 0.000 1.264 186 F CB -0.566 38.371 39.000 -0.105 0.000 1.001 186 F HN -0.070 nan 8.300 nan 0.000 0.479 187 A N 0.456 123.346 122.820 0.116 0.000 1.883 187 A HA -0.240 3.872 4.320 -0.348 0.000 0.217 187 A C 2.210 179.890 177.584 0.160 0.000 1.186 187 A CA 1.963 54.081 52.037 0.136 0.000 0.624 187 A CB -1.034 18.177 19.000 0.351 0.000 0.822 187 A HN 0.496 nan 8.150 nan 0.000 0.444 188 N N 0.154 118.959 118.700 0.175 0.000 2.188 188 N HA -0.097 4.435 4.740 -0.348 0.000 0.184 188 N C 1.925 177.525 175.510 0.151 0.000 1.018 188 N CA 1.452 54.593 53.050 0.152 0.000 0.858 188 N CB -0.482 38.072 38.487 0.113 0.000 0.989 188 N HN 0.459 nan 8.380 nan 0.000 0.426 189 A N 1.436 124.313 122.820 0.095 0.000 1.933 189 A HA -0.124 3.987 4.320 -0.348 0.000 0.218 189 A C 1.989 179.595 177.584 0.037 0.000 1.175 189 A CA 1.314 53.392 52.037 0.068 0.000 0.628 189 A CB -0.357 18.684 19.000 0.069 0.000 0.814 189 A HN 0.264 nan 8.150 nan 0.000 0.444 190 N N -1.424 117.255 118.700 -0.035 0.000 2.270 190 N HA -0.056 4.475 4.740 -0.348 0.000 0.181 190 N C 1.387 176.962 175.510 0.109 0.000 1.016 190 N CA 1.087 54.133 53.050 -0.008 0.000 0.870 190 N CB -0.472 37.974 38.487 -0.069 0.000 0.979 190 N HN 0.551 nan 8.380 nan 0.000 0.431 191 F N 1.380 121.347 119.950 0.029 0.000 2.163 191 F HA 0.138 4.456 4.527 -0.348 0.000 0.297 191 F C 1.290 177.113 175.800 0.040 0.000 1.094 191 F CA 0.382 58.414 58.000 0.052 0.000 1.290 191 F CB -0.096 38.943 39.000 0.066 0.000 1.017 191 F HN -0.098 nan 8.300 nan 0.000 0.483 192 A N 0.000 122.974 122.820 0.257 0.000 2.254 192 A HA 0.000 4.111 4.320 -0.348 0.000 0.244 192 A CA 0.000 52.130 52.037 0.155 0.000 0.836 192 A CB 0.000 19.109 19.000 0.181 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486