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 1isa_1_B DATA FIRST_RESID 1 DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK DATA SEQUENCE SLEEIIRSSE GGVFNNAAQV WNHTFYWNCL APNAGGEPTG KVAEAIAASF DATA SEQUENCE GSFADFKAQF TDAAIKNFGS GWTWLVKNSD GKLAIVSTSN AGTPLTTDAT DATA SEQUENCE PLLTVDVWEH AYYIDYRNAR PGYLEHFWAL VNWEFVAKNL AA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.354 174.600 -0.410 0.000 1.055 1 S CA 0.000 58.041 58.200 -0.266 0.000 1.107 1 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 2 F N 1.973 121.943 119.950 0.035 0.000 2.480 2 F HA 0.618 5.145 4.527 -0.001 0.000 0.329 2 F C 0.658 176.466 175.800 0.014 0.000 1.091 2 F CA -0.482 57.539 58.000 0.036 0.000 0.972 2 F CB 1.842 40.874 39.000 0.053 0.000 1.150 2 F HN 0.497 nan 8.300 nan 0.000 0.467 3 E N 1.454 121.764 120.200 0.183 0.000 2.277 3 E HA 0.393 4.743 4.350 -0.001 0.000 0.266 3 E C -1.477 175.152 176.600 0.048 0.000 0.901 3 E CA -1.368 55.077 56.400 0.075 0.000 0.782 3 E CB 2.721 32.442 29.700 0.036 0.000 1.228 3 E HN 0.399 nan 8.360 nan 0.000 0.424 4 L N 3.910 125.106 121.223 -0.046 0.000 2.500 4 L HA 0.213 4.552 4.340 -0.001 0.000 0.272 4 L C -2.353 174.488 176.870 -0.049 0.000 1.149 4 L CA -0.949 53.797 54.840 -0.157 0.000 0.897 4 L CB -0.062 41.819 42.059 -0.298 0.000 1.178 4 L HN 0.294 nan 8.230 nan 0.000 0.473 5 P HA 0.217 nan 4.420 nan 0.000 0.269 5 P C -0.924 176.431 177.300 0.091 0.000 1.209 5 P CA -0.287 62.852 63.100 0.065 0.000 0.776 5 P CB 0.570 32.331 31.700 0.101 0.000 0.876 6 A N 2.778 125.609 122.820 0.019 0.000 2.462 6 A HA 0.202 4.521 4.320 -0.001 0.000 0.243 6 A C -0.001 177.462 177.584 -0.202 0.000 1.076 6 A CA -0.248 51.762 52.037 -0.046 0.000 0.773 6 A CB -0.379 18.571 19.000 -0.083 0.000 1.010 6 A HN 0.598 nan 8.150 nan 0.000 0.493 7 L N 3.399 124.337 121.223 -0.475 0.000 2.456 7 L HA 0.315 4.655 4.340 -0.001 0.000 0.272 7 L C -1.390 175.057 176.870 -0.704 0.000 1.189 7 L CA -0.995 53.347 54.840 -0.830 0.000 0.846 7 L CB 0.538 41.831 42.059 -1.278 0.000 1.111 7 L HN 0.522 nan 8.230 nan 0.000 0.475 8 P HA 0.016 nan 4.420 nan 0.000 0.239 8 P C -1.651 175.378 177.300 -0.451 0.000 1.184 8 P CA 0.854 63.610 63.100 -0.574 0.000 0.760 8 P CB -0.066 31.383 31.700 -0.419 0.000 0.884 9 Y N -4.056 116.133 120.300 -0.186 0.000 2.725 9 Y HA 0.715 5.264 4.550 -0.001 0.000 0.333 9 Y C -0.444 175.353 175.900 -0.172 0.000 1.242 9 Y CA -2.793 55.218 58.100 -0.148 0.000 1.059 9 Y CB 0.043 38.428 38.460 -0.125 0.000 1.306 9 Y HN -0.243 nan 8.280 nan 0.000 0.454 10 A N 1.235 124.118 122.820 0.105 0.000 2.425 10 A HA 0.301 4.621 4.320 -0.001 0.000 0.242 10 A C 1.145 178.759 177.584 0.050 0.000 1.077 10 A CA -0.100 51.949 52.037 0.020 0.000 0.781 10 A CB 0.287 19.297 19.000 0.017 0.000 1.020 10 A HN 0.915 nan 8.150 nan 0.000 0.494 11 K N 0.393 120.778 120.400 -0.026 0.000 2.362 11 K HA -0.134 4.186 4.320 -0.001 0.000 0.200 11 K C -0.054 176.562 176.600 0.025 0.000 1.046 11 K CA 1.657 57.929 56.287 -0.025 0.000 0.952 11 K CB -0.030 32.436 32.500 -0.056 0.000 0.753 11 K HN 0.689 nan 8.250 nan 0.000 0.466 12 D N 0.223 120.637 120.400 0.023 0.000 2.395 12 D HA 0.118 4.757 4.640 -0.001 0.000 0.213 12 D C 1.364 177.670 176.300 0.010 0.000 1.110 12 D CA 0.076 54.088 54.000 0.020 0.000 0.835 12 D CB 0.543 41.349 40.800 0.010 0.000 0.965 12 D HN 0.230 nan 8.370 nan 0.000 0.505 13 A N 0.419 123.242 122.820 0.005 0.000 2.119 13 A HA 0.112 4.432 4.320 -0.001 0.000 0.217 13 A C 1.962 179.487 177.584 -0.099 0.000 1.153 13 A CA 0.415 52.425 52.037 -0.044 0.000 0.692 13 A CB -0.465 18.505 19.000 -0.049 0.000 0.799 13 A HN 0.328 nan 8.150 nan 0.000 0.458 14 L N -0.757 120.414 121.223 -0.087 0.000 2.607 14 L HA 0.255 4.594 4.340 -0.001 0.000 0.228 14 L C 1.205 178.126 176.870 0.086 0.000 1.123 14 L CA -0.148 54.669 54.840 -0.038 0.000 0.890 14 L CB -0.388 41.642 42.059 -0.049 0.000 1.103 14 L HN 0.340 nan 8.230 nan 0.000 0.468 15 A N 1.530 124.372 122.820 0.037 0.000 2.407 15 A HA 0.317 4.637 4.320 -0.001 0.000 0.248 15 A C -1.189 176.342 177.584 -0.088 0.000 1.082 15 A CA -0.785 51.253 52.037 0.001 0.000 0.785 15 A CB -0.200 18.797 19.000 -0.004 0.000 1.020 15 A HN 0.058 nan 8.150 nan 0.000 0.489 16 P HA -0.013 nan 4.420 nan 0.000 0.249 16 P C 0.424 177.648 177.300 -0.127 0.000 1.229 16 P CA 0.697 63.692 63.100 -0.176 0.000 0.788 16 P CB 0.046 31.645 31.700 -0.168 0.000 1.072 17 H N 0.147 119.325 119.070 0.179 0.000 2.403 17 H HA 0.209 4.764 4.556 -0.001 0.000 0.298 17 H C 1.007 176.522 175.328 0.310 0.000 1.059 17 H CA 0.779 57.001 56.048 0.291 0.000 1.363 17 H CB 0.482 30.419 29.762 0.293 0.000 1.410 17 H HN 0.217 nan 8.280 nan 0.000 0.528 18 I N 1.805 122.576 120.570 0.334 0.000 2.478 18 I HA 0.066 4.236 4.170 -0.001 0.000 0.287 18 I C 0.099 176.339 176.117 0.205 0.000 1.042 18 I CA -0.612 60.891 61.300 0.339 0.000 1.067 18 I CB 2.026 40.271 38.000 0.409 0.000 1.233 18 I HN 0.051 nan 8.210 nan 0.000 0.431 19 S N 4.434 120.225 115.700 0.152 0.000 2.600 19 S HA 0.373 4.842 4.470 -0.001 0.000 0.265 19 S C 1.263 175.937 174.600 0.124 0.000 1.325 19 S CA 0.032 58.289 58.200 0.096 0.000 1.002 19 S CB 1.685 64.917 63.200 0.053 0.000 0.921 19 S HN 0.726 nan 8.310 nan 0.000 0.554 20 A N 0.325 123.196 122.820 0.084 0.000 1.972 20 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 20 A C 2.124 179.773 177.584 0.108 0.000 1.169 20 A CA 1.569 53.653 52.037 0.078 0.000 0.635 20 A CB -1.050 17.975 19.000 0.043 0.000 0.810 20 A HN 1.001 nan 8.150 nan 0.000 0.446 21 E N -0.702 119.573 120.200 0.125 0.000 2.106 21 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 21 E C 1.861 178.641 176.600 0.299 0.000 0.984 21 E CA 1.514 58.029 56.400 0.192 0.000 0.806 21 E CB -0.101 29.706 29.700 0.177 0.000 0.750 21 E HN 0.544 nan 8.360 nan 0.000 0.458 22 T N 1.476 116.192 114.554 0.269 0.000 2.788 22 T HA -0.119 4.231 4.350 -0.001 0.000 0.268 22 T C 1.776 176.733 174.700 0.428 0.000 1.044 22 T CA 0.926 63.238 62.100 0.353 0.000 1.139 22 T CB -0.018 69.058 68.868 0.346 0.000 0.867 22 T HN 0.167 nan 8.240 nan 0.000 0.454 23 I N 1.997 122.757 120.570 0.317 0.000 2.252 23 I HA -0.128 4.042 4.170 -0.001 0.000 0.245 23 I C 2.682 178.922 176.117 0.205 0.000 1.102 23 I CA 1.408 62.849 61.300 0.236 0.000 1.385 23 I CB -1.371 36.659 38.000 0.050 0.000 1.064 23 I HN 0.553 nan 8.210 nan 0.000 0.414 24 E N 0.688 120.967 120.200 0.132 0.000 2.085 24 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 24 E C 2.199 178.764 176.600 -0.059 0.000 0.994 24 E CA 1.644 58.044 56.400 0.001 0.000 0.801 24 E CB -0.633 29.005 29.700 -0.104 0.000 0.743 24 E HN 0.444 nan 8.360 nan 0.000 0.453 25 Y N 0.160 120.553 120.300 0.155 0.000 2.206 25 Y HA -0.047 4.502 4.550 -0.000 0.000 0.292 25 Y C 2.532 178.607 175.900 0.291 0.000 1.123 25 Y CA 1.636 59.824 58.100 0.147 0.000 1.142 25 Y CB -0.476 38.068 38.460 0.140 0.000 1.006 25 Y HN 0.222 nan 8.280 nan 0.000 0.518 26 H N -1.919 117.431 119.070 0.467 0.000 2.326 26 H HA -0.225 4.331 4.556 -0.001 0.000 0.301 26 H C 1.956 177.613 175.328 0.548 0.000 1.081 26 H CA 1.576 57.928 56.048 0.507 0.000 1.334 26 H CB -0.072 30.097 29.762 0.678 0.000 1.385 26 H HN 0.374 nan 8.280 nan 0.000 0.504 27 Y N 0.187 120.729 120.300 0.403 0.000 2.177 27 Y HA 0.082 4.631 4.550 -0.001 0.000 0.291 27 Y C 2.599 178.543 175.900 0.072 0.000 1.117 27 Y CA 1.413 59.626 58.100 0.188 0.000 1.114 27 Y CB -0.606 37.661 38.460 -0.321 0.000 1.017 27 Y HN 0.156 nan 8.280 nan 0.000 0.505 28 G N 0.255 109.054 108.800 -0.001 0.000 2.443 28 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.219 28 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.219 28 G C 1.512 176.297 174.900 -0.191 0.000 1.131 28 G CA 0.868 45.864 45.100 -0.173 0.000 0.775 28 G HN 0.248 nan 8.290 nan 0.000 0.547 29 K N -0.767 119.558 120.400 -0.125 0.000 2.309 29 K HA 0.187 4.507 4.320 -0.001 0.000 0.210 29 K C 2.026 178.480 176.600 -0.243 0.000 1.114 29 K CA 0.175 56.346 56.287 -0.194 0.000 0.912 29 K CB -0.561 31.822 32.500 -0.194 0.000 1.198 29 K HN 0.202 nan 8.250 nan 0.000 0.471 30 H N 0.588 119.568 119.070 -0.151 0.000 2.299 30 H HA -0.070 4.485 4.556 -0.001 0.000 0.302 30 H C 2.145 177.262 175.328 -0.352 0.000 1.078 30 H CA 1.655 57.491 56.048 -0.353 0.000 1.323 30 H CB -0.097 29.423 29.762 -0.403 0.000 1.381 30 H HN 0.405 nan 8.280 nan 0.000 0.498 31 H N 0.257 119.276 119.070 -0.085 0.000 2.357 31 H HA -0.147 4.408 4.556 -0.001 0.000 0.301 31 H C 2.481 177.755 175.328 -0.091 0.000 1.082 31 H CA 1.033 57.063 56.048 -0.031 0.000 1.342 31 H CB 0.496 30.330 29.762 0.121 0.000 1.389 31 H HN 0.163 nan 8.280 nan 0.000 0.511 32 Q N 0.356 120.053 119.800 -0.172 0.000 2.096 32 Q HA -0.122 4.218 4.340 -0.001 0.000 0.204 32 Q C 2.217 178.129 176.000 -0.146 0.000 0.982 32 Q CA 2.408 58.080 55.803 -0.218 0.000 0.850 32 Q CB -0.543 28.039 28.738 -0.261 0.000 0.901 32 Q HN 0.347 nan 8.270 nan 0.000 0.422 33 T N -0.045 114.384 114.554 -0.207 0.000 2.788 33 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 33 T C 1.151 175.760 174.700 -0.152 0.000 1.044 33 T CA 1.504 63.471 62.100 -0.223 0.000 1.139 33 T CB -0.411 68.252 68.868 -0.343 0.000 0.867 33 T HN 0.352 nan 8.240 nan 0.000 0.454 34 Y N 0.839 121.135 120.300 -0.005 0.000 2.242 34 Y HA -0.035 4.514 4.550 -0.001 0.000 0.291 34 Y C 2.518 178.426 175.900 0.013 0.000 1.137 34 Y CA -0.160 57.950 58.100 0.017 0.000 1.181 34 Y CB -1.100 37.387 38.460 0.046 0.000 0.989 34 Y HN 0.021 nan 8.280 nan 0.000 0.527 35 V N -0.697 119.306 119.914 0.149 0.000 2.261 35 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 35 V C 2.223 178.359 176.094 0.070 0.000 1.047 35 V CA 2.453 64.805 62.300 0.087 0.000 1.015 35 V CB -1.094 30.742 31.823 0.021 0.000 0.642 35 V HN 0.410 nan 8.190 nan 0.000 0.446 36 T N 0.052 114.623 114.554 0.027 0.000 2.720 36 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 36 T C 1.694 176.418 174.700 0.041 0.000 1.037 36 T CA 2.062 64.175 62.100 0.022 0.000 1.144 36 T CB -0.515 68.342 68.868 -0.019 0.000 0.864 36 T HN 0.593 nan 8.240 nan 0.000 0.444 37 N N 0.591 119.319 118.700 0.046 0.000 2.142 37 N HA -0.041 4.699 4.740 -0.001 0.000 0.186 37 N C 1.782 177.333 175.510 0.070 0.000 1.023 37 N CA 0.612 53.697 53.050 0.059 0.000 0.852 37 N CB -0.201 38.334 38.487 0.080 0.000 0.998 37 N HN 0.131 nan 8.380 nan 0.000 0.424 38 L N 1.728 122.996 121.223 0.074 0.000 2.017 38 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 38 L C 1.387 178.316 176.870 0.099 0.000 1.073 38 L CA 1.776 56.646 54.840 0.051 0.000 0.745 38 L CB -0.735 41.325 42.059 0.001 0.000 0.894 38 L HN 0.148 nan 8.230 nan 0.000 0.432 39 N N -0.587 118.191 118.700 0.129 0.000 2.120 39 N HA -0.200 4.540 4.740 -0.001 0.000 0.188 39 N C 1.531 177.105 175.510 0.107 0.000 1.024 39 N CA 1.665 54.804 53.050 0.149 0.000 0.852 39 N CB -0.257 38.305 38.487 0.126 0.000 1.003 39 N HN 0.545 nan 8.380 nan 0.000 0.424 40 N N 0.226 118.973 118.700 0.079 0.000 2.188 40 N HA -0.069 4.670 4.740 -0.001 0.000 0.184 40 N C 1.221 176.776 175.510 0.074 0.000 1.018 40 N CA 0.399 53.488 53.050 0.066 0.000 0.858 40 N CB 0.065 38.581 38.487 0.048 0.000 0.989 40 N HN 0.057 nan 8.380 nan 0.000 0.426 41 L N 1.382 122.651 121.223 0.076 0.000 2.093 41 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 41 L C 1.966 178.905 176.870 0.114 0.000 1.085 41 L CA 1.282 56.171 54.840 0.080 0.000 0.755 41 L CB -0.565 41.528 42.059 0.056 0.000 0.904 41 L HN 0.305 nan 8.230 nan 0.000 0.435 42 I N -3.436 117.215 120.570 0.135 0.000 3.603 42 I HA 0.029 4.198 4.170 -0.001 0.000 0.297 42 I C 1.095 177.318 176.117 0.177 0.000 1.269 42 I CA -0.199 61.225 61.300 0.206 0.000 1.361 42 I CB -0.351 37.800 38.000 0.253 0.000 1.063 42 I HN -0.021 nan 8.210 nan 0.000 0.448 43 K N 2.757 123.233 120.400 0.127 0.000 2.466 43 K HA 0.174 4.494 4.320 -0.001 0.000 0.278 43 K C 1.153 177.804 176.600 0.086 0.000 1.048 43 K CA 1.289 57.633 56.287 0.095 0.000 1.088 43 K CB -0.068 32.474 32.500 0.070 0.000 0.884 43 K HN 0.550 nan 8.250 nan 0.000 0.478 44 G N 2.473 111.317 108.800 0.073 0.000 2.159 44 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.256 44 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.256 44 G C 0.140 175.075 174.900 0.057 0.000 0.977 44 G CA 0.565 45.698 45.100 0.055 0.000 0.652 44 G HN 0.900 nan 8.290 nan 0.000 0.531 45 T N -3.411 111.194 114.554 0.085 0.000 2.937 45 T HA 0.794 5.144 4.350 -0.001 0.000 0.283 45 T C 1.611 176.317 174.700 0.009 0.000 1.012 45 T CA 0.391 62.527 62.100 0.060 0.000 0.997 45 T CB 1.715 70.680 68.868 0.161 0.000 1.136 45 T HN 1.328 nan 8.240 nan 0.000 0.551 46 A N -0.237 122.515 122.820 -0.114 0.000 2.121 46 A HA 0.154 4.473 4.320 -0.001 0.000 0.218 46 A C 1.663 179.166 177.584 -0.135 0.000 1.154 46 A CA 0.735 52.678 52.037 -0.156 0.000 0.679 46 A CB -1.203 17.646 19.000 -0.251 0.000 0.795 46 A HN 0.750 nan 8.150 nan 0.000 0.458 47 F N 0.008 120.000 119.950 0.069 0.000 2.365 47 F HA -0.041 4.485 4.527 -0.001 0.000 0.300 47 F C 2.105 177.978 175.800 0.122 0.000 1.090 47 F CA 1.185 59.242 58.000 0.095 0.000 1.408 47 F CB -0.341 38.721 39.000 0.105 0.000 1.060 47 F HN 0.402 nan 8.300 nan 0.000 0.534 48 E N 0.204 120.555 120.200 0.252 0.000 2.204 48 E HA -0.105 4.245 4.350 -0.001 0.000 0.195 48 E C 2.009 178.672 176.600 0.105 0.000 0.990 48 E CA 0.900 57.403 56.400 0.172 0.000 0.821 48 E CB -0.322 29.446 29.700 0.114 0.000 0.750 48 E HN 0.333 nan 8.360 nan 0.000 0.477 49 G N 0.621 109.475 108.800 0.089 0.000 3.591 49 G HA2 0.127 4.087 3.960 -0.001 0.000 0.282 49 G HA3 0.127 4.087 3.960 -0.001 0.000 0.282 49 G C -0.318 174.633 174.900 0.086 0.000 1.238 49 G CA -0.316 44.818 45.100 0.058 0.000 0.993 49 G HN -0.038 nan 8.290 nan 0.000 0.542 50 K N 0.234 120.727 120.400 0.155 0.000 2.395 50 K HA 0.507 4.827 4.320 -0.001 0.000 0.247 50 K C 0.046 176.795 176.600 0.249 0.000 0.973 50 K CA -0.644 55.754 56.287 0.184 0.000 0.828 50 K CB 2.011 34.649 32.500 0.231 0.000 1.272 50 K HN 0.182 nan 8.250 nan 0.000 0.439 51 S N 0.617 116.450 115.700 0.220 0.000 2.614 51 S HA 0.056 4.525 4.470 -0.001 0.000 0.265 51 S C 1.147 175.943 174.600 0.326 0.000 1.303 51 S CA -0.574 57.792 58.200 0.278 0.000 1.000 51 S CB 0.644 63.956 63.200 0.186 0.000 0.935 51 S HN 0.623 nan 8.310 nan 0.000 0.551 52 L N 1.093 122.532 121.223 0.359 0.000 2.043 52 L HA -0.069 4.271 4.340 -0.001 0.000 0.212 52 L C 2.239 179.103 176.870 -0.011 0.000 1.075 52 L CA 2.050 56.922 54.840 0.053 0.000 0.752 52 L CB -1.229 40.846 42.059 0.026 0.000 0.891 52 L HN 0.831 nan 8.230 nan 0.000 0.432 53 E N -0.223 119.993 120.200 0.026 0.000 2.072 53 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 53 E C 2.144 178.713 176.600 -0.052 0.000 0.985 53 E CA 1.513 57.854 56.400 -0.099 0.000 0.801 53 E CB -0.230 29.434 29.700 -0.060 0.000 0.750 53 E HN 0.593 nan 8.360 nan 0.000 0.452 54 E N 0.140 120.363 120.200 0.038 0.000 2.107 54 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 54 E C 2.062 178.724 176.600 0.104 0.000 0.982 54 E CA 0.612 57.052 56.400 0.067 0.000 0.809 54 E CB -0.105 29.657 29.700 0.103 0.000 0.756 54 E HN 0.247 nan 8.360 nan 0.000 0.459 55 I N 1.068 121.706 120.570 0.114 0.000 2.163 55 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 55 I C 2.335 178.447 176.117 -0.007 0.000 1.085 55 I CA 1.172 62.527 61.300 0.091 0.000 1.347 55 I CB -0.258 37.738 38.000 -0.006 0.000 1.044 55 I HN 0.124 nan 8.210 nan 0.000 0.408 56 I N 0.366 120.885 120.570 -0.084 0.000 2.208 56 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 56 I C 2.487 178.661 176.117 0.094 0.000 1.097 56 I CA 1.472 62.717 61.300 -0.092 0.000 1.363 56 I CB -0.389 37.439 38.000 -0.287 0.000 1.051 56 I HN 0.175 nan 8.210 nan 0.000 0.413 57 R N 0.260 120.774 120.500 0.024 0.000 2.276 57 R HA -0.012 4.328 4.340 -0.001 0.000 0.203 57 R C 1.567 177.909 176.300 0.070 0.000 1.017 57 R CA 1.223 57.341 56.100 0.029 0.000 1.010 57 R CB -0.031 30.258 30.300 -0.018 0.000 0.900 57 R HN 0.411 nan 8.270 nan 0.000 0.469 58 S N -1.232 114.547 115.700 0.132 0.000 2.730 58 S HA 0.138 4.607 4.470 -0.001 0.000 0.244 58 S C 0.265 175.022 174.600 0.262 0.000 1.022 58 S CA -0.650 57.655 58.200 0.176 0.000 1.014 58 S CB 0.555 63.879 63.200 0.206 0.000 0.963 58 S HN 0.123 nan 8.310 nan 0.000 0.540 59 S N 0.935 116.754 115.700 0.198 0.000 2.751 59 S HA 0.829 5.299 4.470 -0.001 0.000 0.310 59 S C -0.719 173.938 174.600 0.095 0.000 1.128 59 S CA -0.746 57.545 58.200 0.153 0.000 0.931 59 S CB 1.764 64.877 63.200 -0.145 0.000 1.177 59 S HN 0.618 nan 8.310 nan 0.000 0.530 60 E N -0.849 119.397 120.200 0.078 0.000 2.459 60 E HA 0.670 5.019 4.350 -0.001 0.000 0.275 60 E C 0.550 177.201 176.600 0.084 0.000 0.987 60 E CA -1.017 55.391 56.400 0.014 0.000 0.828 60 E CB 0.454 30.146 29.700 -0.014 0.000 1.428 60 E HN 1.334 nan 8.360 nan 0.000 0.457 61 G N -0.029 108.812 108.800 0.068 0.000 2.596 61 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.295 61 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.295 61 G C 0.877 175.858 174.900 0.135 0.000 1.240 61 G CA 0.754 45.911 45.100 0.094 0.000 0.985 61 G HN 1.072 nan 8.290 nan 0.000 0.555 62 G N -1.080 107.779 108.800 0.098 0.000 2.408 62 G HA2 0.124 4.084 3.960 -0.001 0.000 0.217 62 G HA3 0.124 4.084 3.960 -0.001 0.000 0.217 62 G C 1.885 176.816 174.900 0.052 0.000 1.150 62 G CA 2.258 47.413 45.100 0.092 0.000 0.776 62 G HN 1.194 nan 8.290 nan 0.000 0.542 63 V N 0.387 120.299 119.914 -0.003 0.000 2.295 63 V HA -0.130 3.990 4.120 -0.001 0.000 0.246 63 V C 2.308 178.325 176.094 -0.128 0.000 1.049 63 V CA 1.881 64.102 62.300 -0.133 0.000 1.024 63 V CB -0.624 30.987 31.823 -0.353 0.000 0.648 63 V HN 0.395 nan 8.190 nan 0.000 0.447 64 F N 1.730 121.581 119.950 -0.165 0.000 2.102 64 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 64 F C 2.362 178.116 175.800 -0.078 0.000 1.105 64 F CA 2.047 59.968 58.000 -0.131 0.000 1.239 64 F CB -0.402 38.547 39.000 -0.085 0.000 0.991 64 F HN 0.173 nan 8.300 nan 0.000 0.474 65 N N 0.851 119.607 118.700 0.094 0.000 2.104 65 N HA -0.202 4.538 4.740 -0.001 0.000 0.190 65 N C 1.398 176.838 175.510 -0.116 0.000 1.024 65 N CA 1.878 54.954 53.050 0.043 0.000 0.853 65 N CB -0.795 37.807 38.487 0.192 0.000 1.008 65 N HN 0.464 nan 8.380 nan 0.000 0.424 66 N N 0.454 119.115 118.700 -0.064 0.000 2.207 66 N HA 0.047 4.786 4.740 -0.001 0.000 0.182 66 N C 1.755 177.164 175.510 -0.167 0.000 1.020 66 N CA 1.076 54.101 53.050 -0.042 0.000 0.858 66 N CB -0.128 38.402 38.487 0.072 0.000 0.991 66 N HN 0.188 nan 8.380 nan 0.000 0.427 67 A N 1.003 123.673 122.820 -0.251 0.000 1.877 67 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 67 A C 2.278 179.658 177.584 -0.340 0.000 1.186 67 A CA 1.796 53.644 52.037 -0.315 0.000 0.620 67 A CB -1.058 17.726 19.000 -0.360 0.000 0.822 67 A HN 0.326 nan 8.150 nan 0.000 0.443 68 A N -1.343 121.145 122.820 -0.553 0.000 1.902 68 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 68 A C 2.114 179.512 177.584 -0.310 0.000 1.181 68 A CA 1.612 53.325 52.037 -0.540 0.000 0.623 68 A CB -0.450 17.979 19.000 -0.952 0.000 0.818 68 A HN 0.492 nan 8.150 nan 0.000 0.443 69 Q N -0.289 119.302 119.800 -0.348 0.000 2.167 69 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 69 Q C 2.311 178.246 176.000 -0.109 0.000 0.970 69 Q CA 1.383 56.967 55.803 -0.364 0.000 0.855 69 Q CB -0.621 27.456 28.738 -1.102 0.000 0.911 69 Q HN 0.502 nan 8.270 nan 0.000 0.438 70 V N -0.413 119.486 119.914 -0.026 0.000 2.295 70 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 70 V C 1.866 178.087 176.094 0.211 0.000 1.049 70 V CA 1.906 64.333 62.300 0.213 0.000 1.024 70 V CB -0.653 31.236 31.823 0.110 0.000 0.648 70 V HN 0.443 nan 8.190 nan 0.000 0.447 71 W N 1.265 122.525 121.300 -0.065 0.000 2.355 71 W HA -0.160 4.500 4.660 -0.000 0.000 0.309 71 W C 2.436 178.916 176.519 -0.065 0.000 1.206 71 W CA 1.818 59.137 57.345 -0.043 0.000 1.284 71 W CB -0.263 29.115 29.460 -0.137 0.000 1.145 71 W HN 0.237 nan 8.180 nan 0.000 0.502 72 N N -0.608 118.124 118.700 0.053 0.000 2.104 72 N HA -0.204 4.535 4.740 -0.001 0.000 0.190 72 N C 1.272 176.488 175.510 -0.490 0.000 1.024 72 N CA 2.049 54.879 53.050 -0.367 0.000 0.853 72 N CB -0.970 36.829 38.487 -1.147 0.000 1.008 72 N HN 0.365 nan 8.380 nan 0.000 0.424 73 H N -0.526 118.342 119.070 -0.336 0.000 2.403 73 H HA 0.105 4.661 4.556 -0.001 0.000 0.298 73 H C 1.879 177.004 175.328 -0.337 0.000 1.059 73 H CA 1.448 57.244 56.048 -0.420 0.000 1.363 73 H CB -0.183 29.091 29.762 -0.813 0.000 1.410 73 H HN 0.124 nan 8.280 nan 0.000 0.528 74 T N 0.547 115.125 114.554 0.041 0.000 2.746 74 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 74 T C 1.699 176.400 174.700 0.002 0.000 1.039 74 T CA 1.266 63.506 62.100 0.234 0.000 1.142 74 T CB -0.454 68.519 68.868 0.174 0.000 0.866 74 T HN 0.227 nan 8.240 nan 0.000 0.444 75 F N 0.831 120.576 119.950 -0.341 0.000 2.095 75 F HA -0.141 4.386 4.527 -0.001 0.000 0.298 75 F C 2.179 177.933 175.800 -0.076 0.000 1.104 75 F CA 1.117 58.964 58.000 -0.256 0.000 1.232 75 F CB -0.512 38.234 39.000 -0.423 0.000 0.987 75 F HN 0.167 nan 8.300 nan 0.000 0.475 76 Y N -0.526 119.719 120.300 -0.091 0.000 2.128 76 Y HA -0.285 4.264 4.550 -0.000 0.000 0.284 76 Y C 1.999 177.768 175.900 -0.219 0.000 1.154 76 Y CA 1.901 59.901 58.100 -0.167 0.000 1.149 76 Y CB -1.164 37.145 38.460 -0.252 0.000 0.976 76 Y HN 0.181 nan 8.280 nan 0.000 0.505 77 W N 0.389 121.645 121.300 -0.073 0.000 2.374 77 W HA -0.173 4.487 4.660 -0.000 0.000 0.288 77 W C 2.070 178.434 176.519 -0.260 0.000 1.218 77 W CA 1.109 58.350 57.345 -0.173 0.000 1.245 77 W CB -0.541 28.859 29.460 -0.101 0.000 1.126 77 W HN 0.093 nan 8.180 nan 0.000 0.545 78 N N -0.930 117.596 118.700 -0.289 0.000 2.396 78 N HA -0.090 4.650 4.740 -0.001 0.000 0.180 78 N C 1.128 176.157 175.510 -0.801 0.000 1.028 78 N CA 0.997 53.604 53.050 -0.737 0.000 0.893 78 N CB -0.302 37.300 38.487 -1.475 0.000 0.967 78 N HN 0.030 nan 8.380 nan 0.000 0.440 79 C N 0.527 119.524 119.300 -0.505 0.000 2.522 79 C HA 0.180 4.640 4.460 -0.001 0.000 0.271 79 C C 0.602 175.415 174.990 -0.296 0.000 1.425 79 C CA -0.126 58.751 59.018 -0.236 0.000 1.751 79 C CB -1.565 26.117 27.740 -0.097 0.000 1.775 79 C HN 0.282 nan 8.230 nan 0.000 0.557 80 L N 0.272 121.334 121.223 -0.269 0.000 2.333 80 L HA 0.810 5.150 4.340 -0.001 0.000 0.269 80 L C -0.148 176.559 176.870 -0.272 0.000 1.010 80 L CA -0.203 54.455 54.840 -0.304 0.000 0.818 80 L CB 1.368 43.272 42.059 -0.259 0.000 1.306 80 L HN 0.041 nan 8.230 nan 0.000 0.430 81 A N 2.051 124.657 122.820 -0.356 0.000 2.605 81 A HA 0.793 5.112 4.320 -0.001 0.000 0.294 81 A C -2.927 174.464 177.584 -0.322 0.000 1.062 81 A CA -1.071 50.757 52.037 -0.348 0.000 0.682 81 A CB 1.699 20.602 19.000 -0.161 0.000 1.278 81 A HN 0.394 nan 8.150 nan 0.000 0.410 82 P HA 0.218 nan 4.420 nan 0.000 0.271 82 P C -0.304 176.942 177.300 -0.090 0.000 1.218 82 P CA 0.375 63.381 63.100 -0.157 0.000 0.780 82 P CB 0.106 31.732 31.700 -0.123 0.000 0.901 83 N N -1.085 117.584 118.700 -0.052 0.000 2.738 83 N HA -0.139 4.601 4.740 -0.001 0.000 0.249 83 N C 0.094 175.584 175.510 -0.033 0.000 1.047 83 N CA 0.779 53.812 53.050 -0.028 0.000 0.707 83 N CB -1.394 37.084 38.487 -0.016 0.000 0.937 83 N HN 0.668 nan 8.380 nan 0.000 0.545 84 A N -0.539 122.245 122.820 -0.061 0.000 3.955 84 A HA 0.980 5.300 4.320 -0.001 0.000 0.175 84 A C 1.161 178.712 177.584 -0.055 0.000 0.682 84 A CA 0.293 52.296 52.037 -0.056 0.000 0.834 84 A CB 0.061 18.991 19.000 -0.116 0.000 1.657 84 A HN 1.151 nan 8.150 nan 0.000 0.820 85 G N -1.666 107.069 108.800 -0.109 0.000 2.598 85 G HA2 0.436 4.396 3.960 -0.001 0.000 0.244 85 G HA3 0.436 4.396 3.960 -0.001 0.000 0.244 85 G C 1.544 176.553 174.900 0.182 0.000 1.302 85 G CA 0.850 45.926 45.100 -0.041 0.000 0.903 85 G HN 3.008 nan 8.290 nan 0.000 0.575 86 G N -1.398 107.508 108.800 0.177 0.000 2.752 86 G HA2 0.102 4.061 3.960 -0.001 0.000 0.234 86 G HA3 0.102 4.061 3.960 -0.001 0.000 0.234 86 G C -0.074 174.896 174.900 0.117 0.000 1.367 86 G CA 0.739 45.921 45.100 0.135 0.000 0.879 86 G HN 1.422 nan 8.290 nan 0.000 0.563 87 E N 1.718 121.796 120.200 -0.203 0.000 2.331 87 E HA 0.374 4.724 4.350 -0.001 0.000 0.272 87 E C -1.665 174.434 176.600 -0.836 0.000 1.036 87 E CA -1.119 54.836 56.400 -0.742 0.000 0.864 87 E CB 1.339 30.703 29.700 -0.560 0.000 1.035 87 E HN 0.454 nan 8.360 nan 0.000 0.408 88 P HA 0.077 nan 4.420 nan 0.000 0.277 88 P C -0.460 176.467 177.300 -0.623 0.000 1.271 88 P CA -0.242 62.145 63.100 -1.188 0.000 0.795 88 P CB 0.978 31.652 31.700 -1.709 0.000 1.101 89 T N -4.836 109.475 114.554 -0.406 0.000 2.831 89 T HA 0.657 5.007 4.350 -0.001 0.000 0.287 89 T C 0.479 175.067 174.700 -0.186 0.000 1.070 89 T CA 0.016 61.969 62.100 -0.245 0.000 1.010 89 T CB 0.971 69.739 68.868 -0.166 0.000 1.264 89 T HN 0.801 nan 8.240 nan 0.000 0.532 90 G N 0.892 109.617 108.800 -0.124 0.000 2.552 90 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.265 90 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.265 90 G C 0.698 175.548 174.900 -0.084 0.000 1.234 90 G CA 0.533 45.582 45.100 -0.085 0.000 0.944 90 G HN 0.915 nan 8.290 nan 0.000 0.568 91 K N -0.275 120.091 120.400 -0.058 0.000 2.147 91 K HA 0.003 4.322 4.320 -0.001 0.000 0.205 91 K C 2.793 179.358 176.600 -0.059 0.000 1.049 91 K CA 2.053 58.313 56.287 -0.045 0.000 0.936 91 K CB -0.467 32.020 32.500 -0.022 0.000 0.722 91 K HN 0.380 nan 8.250 nan 0.000 0.446 92 V N 1.193 121.056 119.914 -0.084 0.000 2.261 92 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 92 V C 2.481 178.467 176.094 -0.180 0.000 1.047 92 V CA 2.030 64.260 62.300 -0.116 0.000 1.015 92 V CB -0.731 31.006 31.823 -0.144 0.000 0.642 92 V HN 0.400 nan 8.190 nan 0.000 0.446 93 A N -0.649 122.027 122.820 -0.239 0.000 1.972 93 A HA -0.255 4.065 4.320 -0.001 0.000 0.219 93 A C 2.125 179.643 177.584 -0.110 0.000 1.169 93 A CA 2.035 53.933 52.037 -0.232 0.000 0.635 93 A CB -0.475 18.370 19.000 -0.258 0.000 0.810 93 A HN 0.579 nan 8.150 nan 0.000 0.446 94 E N -0.170 119.979 120.200 -0.085 0.000 2.031 94 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 94 E C 2.266 178.852 176.600 -0.023 0.000 0.994 94 E CA 1.442 57.815 56.400 -0.045 0.000 0.800 94 E CB -0.366 29.311 29.700 -0.039 0.000 0.752 94 E HN 0.546 nan 8.360 nan 0.000 0.447 95 A N 0.275 123.080 122.820 -0.024 0.000 1.933 95 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 95 A C 2.216 179.821 177.584 0.036 0.000 1.175 95 A CA 1.179 53.216 52.037 -0.000 0.000 0.628 95 A CB -0.585 18.418 19.000 0.004 0.000 0.814 95 A HN 0.260 nan 8.150 nan 0.000 0.444 96 I N -0.613 119.977 120.570 0.033 0.000 2.286 96 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 96 I C 2.951 179.191 176.117 0.205 0.000 1.104 96 I CA 0.951 62.335 61.300 0.140 0.000 1.397 96 I CB -0.268 37.701 38.000 -0.051 0.000 1.072 96 I HN 0.358 nan 8.210 nan 0.000 0.417 97 A N 0.677 123.558 122.820 0.102 0.000 1.933 97 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 97 A C 2.513 180.136 177.584 0.065 0.000 1.175 97 A CA 1.725 53.819 52.037 0.096 0.000 0.628 97 A CB -0.735 18.292 19.000 0.046 0.000 0.814 97 A HN 0.433 nan 8.150 nan 0.000 0.444 98 A N -0.631 122.206 122.820 0.028 0.000 1.877 98 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 98 A C 2.374 179.924 177.584 -0.057 0.000 1.186 98 A CA 2.171 54.202 52.037 -0.010 0.000 0.620 98 A CB -0.670 18.318 19.000 -0.020 0.000 0.822 98 A HN 0.460 nan 8.150 nan 0.000 0.443 99 S N -1.927 113.702 115.700 -0.119 0.000 2.486 99 S HA 0.211 4.680 4.470 -0.001 0.000 0.220 99 S C 0.691 174.968 174.600 -0.539 0.000 1.011 99 S CA 0.464 58.438 58.200 -0.377 0.000 0.921 99 S CB -0.148 62.699 63.200 -0.588 0.000 0.785 99 S HN 0.529 nan 8.310 nan 0.000 0.517 100 F N 0.341 120.341 119.950 0.084 0.000 2.746 100 F HA 0.418 4.944 4.527 -0.001 0.000 0.320 100 F C 1.722 177.569 175.800 0.079 0.000 1.097 100 F CA 0.116 58.182 58.000 0.110 0.000 1.195 100 F CB 0.459 39.576 39.000 0.195 0.000 1.056 100 F HN 0.249 nan 8.300 nan 0.000 0.562 101 G N 0.712 109.613 108.800 0.168 0.000 3.757 101 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.215 101 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.215 101 G C 0.367 175.340 174.900 0.122 0.000 1.411 101 G CA 0.219 45.389 45.100 0.116 0.000 0.896 101 G HN 0.739 nan 8.290 nan 0.000 0.581 102 S N -1.182 114.612 115.700 0.157 0.000 2.656 102 S HA 0.687 5.157 4.470 -0.001 0.000 0.273 102 S C 0.357 175.069 174.600 0.187 0.000 1.168 102 S CA 0.373 58.657 58.200 0.140 0.000 0.817 102 S CB 1.403 64.656 63.200 0.089 0.000 1.146 102 S HN 1.256 nan 8.310 nan 0.000 0.475 103 F N 1.719 121.687 119.950 0.029 0.000 2.146 103 F HA 0.190 4.716 4.527 -0.001 0.000 0.298 103 F C 2.489 178.296 175.800 0.012 0.000 1.096 103 F CA 1.755 59.774 58.000 0.031 0.000 1.275 103 F CB -0.972 37.991 39.000 -0.061 0.000 1.008 103 F HN 0.800 nan 8.300 nan 0.000 0.480 104 A N 0.055 122.779 122.820 -0.160 0.000 1.940 104 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 104 A C 1.977 179.398 177.584 -0.271 0.000 1.176 104 A CA 2.139 54.011 52.037 -0.276 0.000 0.631 104 A CB -0.971 17.966 19.000 -0.105 0.000 0.814 104 A HN 0.439 nan 8.150 nan 0.000 0.446 105 D N -1.220 119.109 120.400 -0.118 0.000 2.123 105 D HA -0.085 4.555 4.640 -0.001 0.000 0.200 105 D C 1.627 177.867 176.300 -0.101 0.000 0.976 105 D CA 1.256 55.223 54.000 -0.055 0.000 0.831 105 D CB -0.514 40.330 40.800 0.072 0.000 0.974 105 D HN 0.496 nan 8.370 nan 0.000 0.469 106 F N 2.184 121.975 119.950 -0.265 0.000 2.095 106 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 106 F C 2.116 177.644 175.800 -0.454 0.000 1.104 106 F CA 1.587 59.273 58.000 -0.525 0.000 1.232 106 F CB -0.159 38.489 39.000 -0.588 0.000 0.987 106 F HN -0.207 nan 8.300 nan 0.000 0.475 107 K N 0.478 120.270 120.400 -1.014 0.000 2.063 107 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 107 K C 2.271 178.481 176.600 -0.650 0.000 1.048 107 K CA 1.348 56.882 56.287 -1.255 0.000 0.928 107 K CB -0.556 31.038 32.500 -1.510 0.000 0.713 107 K HN 0.365 nan 8.250 nan 0.000 0.442 108 A N 1.041 123.595 122.820 -0.443 0.000 1.883 108 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 108 A C 2.055 179.553 177.584 -0.144 0.000 1.186 108 A CA 1.739 53.639 52.037 -0.228 0.000 0.624 108 A CB -0.595 18.309 19.000 -0.159 0.000 0.822 108 A HN 0.506 nan 8.150 nan 0.000 0.444 109 Q N -2.132 117.573 119.800 -0.158 0.000 2.079 109 Q HA -0.095 4.245 4.340 -0.001 0.000 0.200 109 Q C 1.933 177.904 176.000 -0.050 0.000 0.974 109 Q CA 1.428 57.190 55.803 -0.068 0.000 0.840 109 Q CB -0.245 28.491 28.738 -0.004 0.000 0.898 109 Q HN 0.728 nan 8.270 nan 0.000 0.430 110 F N 1.218 120.978 119.950 -0.317 0.000 2.102 110 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 110 F C 2.260 178.022 175.800 -0.064 0.000 1.105 110 F CA 1.693 59.577 58.000 -0.193 0.000 1.239 110 F CB -0.300 38.518 39.000 -0.303 0.000 0.991 110 F HN -0.038 nan 8.300 nan 0.000 0.474 111 T N -0.482 114.212 114.554 0.233 0.000 2.665 111 T HA -0.285 4.065 4.350 -0.001 0.000 0.268 111 T C 1.469 176.158 174.700 -0.018 0.000 1.035 111 T CA 1.944 64.135 62.100 0.152 0.000 1.151 111 T CB -0.579 68.400 68.868 0.184 0.000 0.862 111 T HN 0.353 nan 8.240 nan 0.000 0.438 112 D N 0.738 121.120 120.400 -0.031 0.000 2.117 112 D HA -0.019 4.620 4.640 -0.001 0.000 0.197 112 D C 2.224 178.483 176.300 -0.069 0.000 0.987 112 D CA 1.141 55.115 54.000 -0.043 0.000 0.829 112 D CB -0.268 40.514 40.800 -0.029 0.000 0.961 112 D HN 0.352 nan 8.370 nan 0.000 0.460 113 A N 0.319 123.079 122.820 -0.100 0.000 1.933 113 A HA 0.030 4.350 4.320 -0.001 0.000 0.218 113 A C 2.308 179.780 177.584 -0.186 0.000 1.175 113 A CA 2.012 53.976 52.037 -0.123 0.000 0.628 113 A CB -0.951 17.965 19.000 -0.140 0.000 0.814 113 A HN 0.315 nan 8.150 nan 0.000 0.444 114 A N -0.130 122.516 122.820 -0.291 0.000 1.898 114 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 114 A C 2.105 179.577 177.584 -0.187 0.000 1.181 114 A CA 1.432 53.282 52.037 -0.312 0.000 0.620 114 A CB -0.556 18.190 19.000 -0.423 0.000 0.819 114 A HN 0.481 nan 8.150 nan 0.000 0.442 115 I N -0.735 119.752 120.570 -0.138 0.000 2.286 115 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 115 I C 2.055 178.141 176.117 -0.050 0.000 1.115 115 I CA 1.444 62.688 61.300 -0.093 0.000 1.392 115 I CB -0.147 37.812 38.000 -0.068 0.000 1.065 115 I HN 0.232 nan 8.210 nan 0.000 0.418 116 K N 0.344 120.722 120.400 -0.038 0.000 2.487 116 K HA -0.021 4.299 4.320 -0.001 0.000 0.192 116 K C 0.531 177.150 176.600 0.031 0.000 1.027 116 K CA -0.089 56.203 56.287 0.007 0.000 1.054 116 K CB -0.170 32.330 32.500 -0.000 0.000 0.824 116 K HN 0.097 nan 8.250 nan 0.000 0.510 117 N N 1.533 120.225 118.700 -0.013 0.000 2.400 117 N HA -0.058 4.682 4.740 -0.001 0.000 0.267 117 N C -1.148 174.371 175.510 0.016 0.000 1.208 117 N CA -0.097 52.951 53.050 -0.003 0.000 0.951 117 N CB -0.083 38.364 38.487 -0.067 0.000 1.227 117 N HN -0.054 nan 8.380 nan 0.000 0.488 118 F N 3.863 123.768 119.950 -0.075 0.000 2.504 118 F HA 0.413 4.939 4.527 -0.001 0.000 0.369 118 F C 1.358 177.086 175.800 -0.118 0.000 1.082 118 F CA 1.256 59.207 58.000 -0.082 0.000 1.216 118 F CB 0.040 39.004 39.000 -0.061 0.000 1.108 118 F HN 0.717 nan 8.300 nan 0.000 0.554 119 G N 3.482 111.799 108.800 -0.805 0.000 2.499 119 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.232 119 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.232 119 G C -0.740 173.835 174.900 -0.542 0.000 1.251 119 G CA -0.380 44.307 45.100 -0.688 0.000 0.917 119 G HN 0.846 nan 8.290 nan 0.000 0.580 120 S N 0.609 115.918 115.700 -0.650 0.000 2.554 120 S HA 0.799 5.269 4.470 -0.001 0.000 0.278 120 S C 0.689 174.863 174.600 -0.711 0.000 1.242 120 S CA 0.772 58.369 58.200 -1.005 0.000 1.051 120 S CB 1.188 63.246 63.200 -1.902 0.000 0.986 120 S HN 2.175 nan 8.310 nan 0.000 0.502 121 G N 0.923 109.382 108.800 -0.570 0.000 2.325 121 G HA2 0.493 4.453 3.960 -0.001 0.000 0.295 121 G HA3 0.493 4.453 3.960 -0.001 0.000 0.295 121 G C -2.618 172.090 174.900 -0.320 0.000 1.274 121 G CA -0.868 44.145 45.100 -0.146 0.000 0.857 121 G HN 0.567 nan 8.290 nan 0.000 0.499 122 W N -0.533 120.758 121.300 -0.015 0.000 3.022 122 W HA 0.673 5.333 4.660 -0.001 0.000 0.335 122 W C -0.388 175.928 176.519 -0.338 0.000 1.133 122 W CA -0.584 56.603 57.345 -0.264 0.000 1.219 122 W CB 2.558 31.815 29.460 -0.338 0.000 1.409 122 W HN 0.496 nan 8.180 nan 0.000 0.507 123 T N 1.639 115.992 114.554 -0.335 0.000 2.841 123 T HA 0.509 4.859 4.350 -0.001 0.000 0.283 123 T C -1.445 173.052 174.700 -0.340 0.000 1.000 123 T CA -0.458 61.441 62.100 -0.336 0.000 0.977 123 T CB 0.820 69.327 68.868 -0.602 0.000 0.979 123 T HN 0.254 nan 8.240 nan 0.000 0.446 124 W N 2.263 123.655 121.300 0.154 0.000 2.761 124 W HA 0.694 5.354 4.660 -0.001 0.000 0.340 124 W C -0.846 176.007 176.519 0.556 0.000 1.072 124 W CA -1.006 56.576 57.345 0.394 0.000 1.215 124 W CB 1.067 30.683 29.460 0.261 0.000 1.420 124 W HN 0.380 nan 8.180 nan 0.000 0.519 125 L N 4.703 126.467 121.223 0.901 0.000 2.272 125 L HA 0.784 5.124 4.340 -0.001 0.000 0.289 125 L C -0.447 176.760 176.870 0.561 0.000 1.032 125 L CA -0.855 54.426 54.840 0.736 0.000 0.810 125 L CB 0.490 42.943 42.059 0.656 0.000 1.205 125 L HN 0.326 nan 8.230 nan 0.000 0.422 126 V N 2.057 122.232 119.914 0.434 0.000 3.001 126 V HA 0.653 4.772 4.120 -0.001 0.000 0.314 126 V C -0.714 175.515 176.094 0.225 0.000 1.099 126 V CA -1.041 61.429 62.300 0.284 0.000 0.989 126 V CB 1.741 33.668 31.823 0.174 0.000 1.040 126 V HN 0.836 nan 8.190 nan 0.000 0.434 127 K N 2.597 123.088 120.400 0.152 0.000 2.265 127 K HA 0.439 4.759 4.320 -0.001 0.000 0.267 127 K C -0.477 176.164 176.600 0.068 0.000 0.994 127 K CA -0.587 55.764 56.287 0.108 0.000 0.860 127 K CB 0.958 33.512 32.500 0.090 0.000 1.099 127 K HN 0.883 nan 8.250 nan 0.000 0.448 128 N N 0.852 119.585 118.700 0.055 0.000 2.347 128 N HA -0.027 4.713 4.740 -0.001 0.000 0.253 128 N C 1.182 176.701 175.510 0.016 0.000 1.274 128 N CA 0.140 53.208 53.050 0.030 0.000 0.941 128 N CB 1.079 39.581 38.487 0.026 0.000 1.200 128 N HN 0.706 nan 8.380 nan 0.000 0.514 129 S N 0.030 115.733 115.700 0.005 0.000 2.380 129 S HA -0.229 4.240 4.470 -0.001 0.000 0.229 129 S C 0.970 175.572 174.600 0.003 0.000 1.043 129 S CA 1.672 59.872 58.200 0.000 0.000 1.038 129 S CB -0.470 62.727 63.200 -0.005 0.000 0.872 129 S HN 0.762 nan 8.310 nan 0.000 0.456 130 D N 0.677 121.078 120.400 0.002 0.000 2.378 130 D HA 0.142 4.781 4.640 -0.001 0.000 0.227 130 D C 1.513 177.813 176.300 0.000 0.000 1.012 130 D CA 0.789 54.788 54.000 -0.000 0.000 0.905 130 D CB -0.547 40.251 40.800 -0.004 0.000 0.895 130 D HN 0.696 nan 8.370 nan 0.000 0.532 131 G N 0.602 109.406 108.800 0.006 0.000 2.217 131 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.246 131 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.246 131 G C 0.303 175.205 174.900 0.003 0.000 0.990 131 G CA -0.055 45.049 45.100 0.008 0.000 0.627 131 G HN 0.273 nan 8.290 nan 0.000 0.522 132 K N 0.720 121.116 120.400 -0.007 0.000 2.185 132 K HA 0.590 4.910 4.320 -0.001 0.000 0.271 132 K C 0.837 177.433 176.600 -0.007 0.000 1.013 132 K CA -0.354 55.914 56.287 -0.032 0.000 0.943 132 K CB 1.126 33.593 32.500 -0.055 0.000 0.998 132 K HN 0.348 nan 8.250 nan 0.000 0.468 133 L N 1.180 122.388 121.223 -0.026 0.000 2.357 133 L HA 0.604 4.944 4.340 -0.001 0.000 0.273 133 L C 0.241 177.185 176.870 0.123 0.000 1.080 133 L CA -0.769 54.133 54.840 0.102 0.000 0.803 133 L CB 1.444 43.646 42.059 0.239 0.000 1.174 133 L HN 0.674 nan 8.230 nan 0.000 0.443 134 A N 2.964 125.985 122.820 0.335 0.000 2.594 134 A HA 0.773 5.092 4.320 -0.001 0.000 0.291 134 A C -1.113 176.793 177.584 0.536 0.000 1.105 134 A CA -0.545 51.730 52.037 0.398 0.000 0.694 134 A CB 1.498 20.625 19.000 0.211 0.000 1.291 134 A HN 0.599 nan 8.150 nan 0.000 0.410 135 I N 1.209 122.093 120.570 0.523 0.000 2.354 135 I HA 0.500 4.670 4.170 -0.001 0.000 0.292 135 I C -0.829 175.470 176.117 0.303 0.000 0.989 135 I CA -0.721 60.850 61.300 0.452 0.000 1.188 135 I CB 1.626 39.866 38.000 0.400 0.000 1.342 135 I HN 0.304 nan 8.210 nan 0.000 0.457 136 V N 5.054 125.156 119.914 0.313 0.000 2.735 136 V HA 0.425 4.544 4.120 -0.001 0.000 0.310 136 V C -0.245 176.034 176.094 0.307 0.000 1.061 136 V CA -0.406 62.047 62.300 0.255 0.000 0.913 136 V CB 2.373 34.325 31.823 0.215 0.000 1.005 136 V HN 0.732 nan 8.190 nan 0.000 0.428 137 S N 2.330 118.162 115.700 0.220 0.000 2.501 137 S HA 0.789 5.259 4.470 -0.001 0.000 0.301 137 S C -0.057 174.707 174.600 0.273 0.000 1.096 137 S CA -0.611 57.723 58.200 0.223 0.000 1.063 137 S CB 1.850 65.100 63.200 0.083 0.000 1.042 137 S HN 0.975 nan 8.310 nan 0.000 0.494 138 T N -0.925 113.858 114.554 0.382 0.000 2.930 138 T HA 0.723 5.073 4.350 -0.001 0.000 0.290 138 T C -0.249 174.626 174.700 0.290 0.000 1.052 138 T CA -0.830 61.475 62.100 0.342 0.000 1.017 138 T CB 1.674 70.821 68.868 0.465 0.000 1.137 138 T HN 0.397 nan 8.240 nan 0.000 0.511 139 S N 0.580 116.414 115.700 0.224 0.000 2.509 139 S HA 0.483 4.953 4.470 -0.001 0.000 0.297 139 S C 0.748 175.484 174.600 0.226 0.000 1.118 139 S CA -0.092 58.195 58.200 0.145 0.000 1.074 139 S CB -0.361 62.888 63.200 0.082 0.000 1.038 139 S HN 1.062 nan 8.310 nan 0.000 0.498 140 N N 1.720 120.506 118.700 0.143 0.000 1.758 140 N HA -0.343 4.396 4.740 -0.001 0.000 0.152 140 N C 0.821 176.779 175.510 0.746 0.000 0.558 140 N CA 1.593 54.823 53.050 0.301 0.000 1.229 140 N CB -1.459 37.150 38.487 0.203 0.000 1.337 140 N HN 0.810 nan 8.380 nan 0.000 0.432 141 A N 1.062 124.226 122.820 0.573 0.000 2.345 141 A HA 0.450 4.770 4.320 -0.001 0.000 0.225 141 A C 0.938 178.722 177.584 0.333 0.000 1.243 141 A CA 0.609 52.905 52.037 0.432 0.000 0.875 141 A CB -0.324 18.792 19.000 0.194 0.000 0.929 141 A HN 0.661 nan 8.150 nan 0.000 0.502 142 G N -0.335 108.712 108.800 0.411 0.000 2.391 142 G HA2 0.371 4.331 3.960 -0.001 0.000 0.234 142 G HA3 0.371 4.331 3.960 -0.001 0.000 0.234 142 G C -0.038 174.969 174.900 0.178 0.000 1.284 142 G CA 1.041 46.331 45.100 0.318 0.000 0.873 142 G HN 0.384 nan 8.290 nan 0.000 0.549 143 T N 2.195 116.726 114.554 -0.038 0.000 2.956 143 T HA 0.535 4.884 4.350 -0.001 0.000 0.312 143 T C -1.863 172.484 174.700 -0.590 0.000 1.151 143 T CA -1.264 60.564 62.100 -0.454 0.000 1.024 143 T CB 2.065 70.662 68.868 -0.453 0.000 1.140 143 T HN 0.157 nan 8.240 nan 0.000 0.473 144 P HA 0.029 nan 4.420 nan 0.000 0.220 144 P C 1.591 178.604 177.300 -0.479 0.000 1.144 144 P CA 0.728 63.451 63.100 -0.630 0.000 0.800 144 P CB 0.044 31.321 31.700 -0.705 0.000 0.772 145 L N -0.959 119.907 121.223 -0.595 0.000 2.261 145 L HA -0.134 4.206 4.340 -0.001 0.000 0.216 145 L C 1.874 178.560 176.870 -0.307 0.000 1.114 145 L CA 1.910 56.445 54.840 -0.507 0.000 0.777 145 L CB -1.393 40.223 42.059 -0.739 0.000 0.910 145 L HN 0.178 nan 8.230 nan 0.000 0.440 146 T N -4.460 109.956 114.554 -0.231 0.000 3.194 146 T HA 0.042 4.391 4.350 -0.001 0.000 0.251 146 T C 0.730 175.353 174.700 -0.128 0.000 1.132 146 T CA 0.299 62.319 62.100 -0.134 0.000 1.028 146 T CB -0.502 68.319 68.868 -0.077 0.000 0.976 146 T HN 0.406 nan 8.240 nan 0.000 0.535 147 T N -2.397 112.066 114.554 -0.152 0.000 2.773 147 T HA 0.431 4.781 4.350 -0.001 0.000 0.278 147 T C -0.216 174.420 174.700 -0.106 0.000 1.011 147 T CA -0.744 61.287 62.100 -0.114 0.000 1.014 147 T CB 1.507 70.308 68.868 -0.112 0.000 1.293 147 T HN -0.149 nan 8.240 nan 0.000 0.554 148 D N 0.501 120.855 120.400 -0.076 0.000 2.340 148 D HA 0.311 4.950 4.640 -0.001 0.000 0.220 148 D C 0.871 177.137 176.300 -0.057 0.000 1.039 148 D CA 0.133 54.097 54.000 -0.060 0.000 0.866 148 D CB 0.015 40.792 40.800 -0.039 0.000 0.913 148 D HN 0.763 nan 8.370 nan 0.000 0.523 149 A N 0.300 123.077 122.820 -0.072 0.000 2.340 149 A HA 0.413 4.733 4.320 -0.001 0.000 0.268 149 A C 0.397 177.940 177.584 -0.068 0.000 1.100 149 A CA -0.087 51.920 52.037 -0.051 0.000 0.803 149 A CB 0.621 19.593 19.000 -0.047 0.000 1.043 149 A HN -0.051 nan 8.150 nan 0.000 0.488 150 T N 4.171 118.715 114.554 -0.016 0.000 2.749 150 T HA 0.504 4.853 4.350 -0.001 0.000 0.287 150 T C -2.652 172.077 174.700 0.047 0.000 0.970 150 T CA -0.838 61.262 62.100 0.000 0.000 0.980 150 T CB 1.002 69.894 68.868 0.040 0.000 0.924 150 T HN 0.440 nan 8.240 nan 0.000 0.456 151 P HA 0.192 nan 4.420 nan 0.000 0.271 151 P C -0.091 177.448 177.300 0.397 0.000 1.220 151 P CA -0.295 62.876 63.100 0.118 0.000 0.768 151 P CB 0.657 32.240 31.700 -0.196 0.000 0.848 152 L N 3.014 124.557 121.223 0.534 0.000 2.624 152 L HA 0.402 4.741 4.340 -0.001 0.000 0.222 152 L C 0.328 177.522 176.870 0.540 0.000 1.046 152 L CA 0.771 55.894 54.840 0.472 0.000 0.872 152 L CB -0.581 41.671 42.059 0.321 0.000 1.190 152 L HN 0.291 nan 8.230 nan 0.000 0.487 153 L N -2.012 119.629 121.223 0.696 0.000 2.506 153 L HA 0.682 5.022 4.340 -0.001 0.000 0.257 153 L C -0.919 176.390 176.870 0.732 0.000 0.964 153 L CA 0.107 55.290 54.840 0.572 0.000 0.836 153 L CB 2.213 44.491 42.059 0.366 0.000 1.384 153 L HN -0.091 nan 8.230 nan 0.000 0.410 154 T N 2.127 117.031 114.554 0.584 0.000 2.894 154 T HA 0.699 5.049 4.350 -0.001 0.000 0.309 154 T C -2.103 172.770 174.700 0.289 0.000 1.208 154 T CA -0.307 61.964 62.100 0.285 0.000 1.016 154 T CB 1.608 70.368 68.868 -0.180 0.000 1.192 154 T HN 0.735 nan 8.240 nan 0.000 0.491 155 V N 3.149 123.051 119.914 -0.020 0.000 2.588 155 V HA 0.541 4.660 4.120 -0.001 0.000 0.304 155 V C -1.008 174.891 176.094 -0.325 0.000 1.042 155 V CA -0.773 61.378 62.300 -0.247 0.000 0.877 155 V CB 1.845 33.114 31.823 -0.924 0.000 0.996 155 V HN 0.980 nan 8.190 nan 0.000 0.425 156 D N 4.392 124.439 120.400 -0.588 0.000 2.339 156 D HA 0.185 4.824 4.640 -0.001 0.000 0.256 156 D C 0.682 176.657 176.300 -0.540 0.000 1.214 156 D CA 0.288 53.602 54.000 -1.144 0.000 0.877 156 D CB 1.620 41.463 40.800 -1.595 0.000 1.111 156 D HN 0.548 nan 8.370 nan 0.000 0.478 157 V N 1.532 121.162 119.914 -0.473 0.000 3.214 157 V HA 0.356 4.476 4.120 -0.001 0.000 0.330 157 V C 0.258 176.235 176.094 -0.194 0.000 1.403 157 V CA -1.041 61.162 62.300 -0.162 0.000 1.143 157 V CB -1.168 30.570 31.823 -0.142 0.000 1.098 157 V HN 0.281 nan 8.190 nan 0.000 0.463 158 W N 1.730 122.611 121.300 -0.699 0.000 2.223 158 W HA 0.276 4.936 4.660 -0.000 0.000 0.334 158 W C 1.542 177.542 176.519 -0.864 0.000 1.334 158 W CA 0.194 57.069 57.345 -0.785 0.000 1.246 158 W CB 0.299 29.073 29.460 -1.145 0.000 1.184 158 W HN 0.286 nan 8.180 nan 0.000 0.563 159 E N 0.829 120.680 120.200 -0.582 0.000 2.209 159 E HA -0.273 4.077 4.350 -0.001 0.000 0.196 159 E C 1.946 178.083 176.600 -0.771 0.000 0.993 159 E CA 1.454 57.337 56.400 -0.862 0.000 0.819 159 E CB -0.202 29.149 29.700 -0.583 0.000 0.745 159 E HN 0.645 nan 8.360 nan 0.000 0.477 160 H N -0.880 117.916 119.070 -0.457 0.000 2.521 160 H HA 0.117 4.672 4.556 -0.001 0.000 0.286 160 H C 1.849 176.850 175.328 -0.544 0.000 1.034 160 H CA 0.749 56.532 56.048 -0.443 0.000 1.278 160 H CB -0.024 29.398 29.762 -0.567 0.000 1.386 160 H HN 0.113 nan 8.280 nan 0.000 0.567 161 A N 1.233 123.706 122.820 -0.578 0.000 2.014 161 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 161 A C 1.552 179.002 177.584 -0.222 0.000 1.163 161 A CA 1.160 52.974 52.037 -0.371 0.000 0.652 161 A CB -0.608 18.187 19.000 -0.341 0.000 0.808 161 A HN 0.751 nan 8.150 nan 0.000 0.449 162 Y N -7.347 112.739 120.300 -0.357 0.000 2.590 162 Y HA 0.398 4.948 4.550 -0.001 0.000 0.263 162 Y C 1.491 177.382 175.900 -0.016 0.000 1.069 162 Y CA -0.691 57.264 58.100 -0.242 0.000 1.242 162 Y CB -0.256 37.814 38.460 -0.651 0.000 1.357 162 Y HN 0.021 nan 8.280 nan 0.000 0.556 163 Y N 1.596 121.695 120.300 -0.335 0.000 2.274 163 Y HA -0.110 4.440 4.550 -0.001 0.000 0.290 163 Y C 2.058 177.914 175.900 -0.073 0.000 1.145 163 Y CA 1.812 59.803 58.100 -0.182 0.000 1.203 163 Y CB -0.112 38.186 38.460 -0.270 0.000 0.984 163 Y HN 0.205 nan 8.280 nan 0.000 0.533 164 I N -0.480 120.100 120.570 0.017 0.000 2.315 164 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 164 I C 1.518 177.571 176.117 -0.107 0.000 1.117 164 I CA 1.551 62.834 61.300 -0.028 0.000 1.404 164 I CB -0.233 37.774 38.000 0.010 0.000 1.071 164 I HN 0.171 nan 8.210 nan 0.000 0.419 165 D N -0.607 119.709 120.400 -0.139 0.000 2.277 165 D HA -0.049 4.591 4.640 -0.001 0.000 0.209 165 D C 1.303 177.169 176.300 -0.723 0.000 0.970 165 D CA 1.296 55.041 54.000 -0.426 0.000 0.874 165 D CB 0.206 40.705 40.800 -0.503 0.000 0.982 165 D HN 0.371 nan 8.370 nan 0.000 0.504 166 Y N -0.160 120.118 120.300 -0.036 0.000 2.527 166 Y HA 0.236 4.785 4.550 -0.001 0.000 0.247 166 Y C 1.128 176.939 175.900 -0.150 0.000 1.138 166 Y CA -0.521 57.552 58.100 -0.046 0.000 1.228 166 Y CB 0.648 39.128 38.460 0.033 0.000 1.252 166 Y HN -0.314 nan 8.280 nan 0.000 0.531 167 R N 0.589 120.916 120.500 -0.288 0.000 3.853 167 R HA -0.360 3.979 4.340 -0.001 0.000 0.440 167 R C 1.177 177.103 176.300 -0.624 0.000 0.241 167 R CA 1.908 57.497 56.100 -0.852 0.000 1.395 167 R CB -1.665 28.355 30.300 -0.468 0.000 0.984 167 R HN 0.662 nan 8.270 nan 0.000 0.570 168 N N 0.855 119.397 118.700 -0.263 0.000 2.550 168 N HA 0.126 4.865 4.740 -0.001 0.000 0.186 168 N C 0.543 176.111 175.510 0.097 0.000 1.110 168 N CA 0.939 54.042 53.050 0.089 0.000 0.912 168 N CB 0.142 38.689 38.487 0.100 0.000 0.968 168 N HN 0.572 nan 8.380 nan 0.000 0.448 169 A N 1.079 123.928 122.820 0.047 0.000 3.056 169 A HA 0.199 4.518 4.320 -0.001 0.000 0.274 169 A C 1.438 178.941 177.584 -0.135 0.000 1.661 169 A CA -0.646 51.393 52.037 0.003 0.000 1.363 169 A CB -0.522 18.514 19.000 0.060 0.000 1.139 169 A HN 0.370 nan 8.150 nan 0.000 0.598 170 R N 1.157 121.467 120.500 -0.317 0.000 2.139 170 R HA -0.138 4.201 4.340 -0.001 0.000 0.243 170 R C -1.092 175.026 176.300 -0.303 0.000 1.145 170 R CA 2.040 57.756 56.100 -0.640 0.000 0.976 170 R CB -0.766 29.186 30.300 -0.579 0.000 0.866 170 R HN 0.445 nan 8.270 nan 0.000 0.449 171 P HA -0.091 nan 4.420 nan 0.000 0.216 171 P C 1.024 178.275 177.300 -0.082 0.000 1.150 171 P CA 1.835 64.880 63.100 -0.091 0.000 0.837 171 P CB -0.284 31.393 31.700 -0.040 0.000 0.786 172 G N -1.181 107.563 108.800 -0.092 0.000 2.402 172 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.216 172 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.216 172 G C 1.574 176.233 174.900 -0.401 0.000 1.162 172 G CA 0.607 45.661 45.100 -0.077 0.000 0.777 172 G HN 0.217 nan 8.290 nan 0.000 0.539 173 Y N 0.905 120.657 120.300 -0.913 0.000 2.128 173 Y HA -0.079 4.470 4.550 -0.001 0.000 0.284 173 Y C 2.468 178.156 175.900 -0.354 0.000 1.154 173 Y CA 1.066 58.595 58.100 -0.952 0.000 1.149 173 Y CB -0.302 37.735 38.460 -0.706 0.000 0.976 173 Y HN 0.055 nan 8.280 nan 0.000 0.505 174 L N 0.932 121.918 121.223 -0.396 0.000 2.083 174 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 174 L C 2.483 179.312 176.870 -0.069 0.000 1.083 174 L CA 2.135 56.759 54.840 -0.359 0.000 0.752 174 L CB -1.346 40.597 42.059 -0.193 0.000 0.899 174 L HN 0.462 nan 8.230 nan 0.000 0.433 175 E N -0.826 119.410 120.200 0.061 0.000 2.085 175 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 175 E C 2.011 178.680 176.600 0.115 0.000 0.994 175 E CA 1.117 57.631 56.400 0.189 0.000 0.801 175 E CB 0.023 29.795 29.700 0.120 0.000 0.743 175 E HN 0.571 nan 8.360 nan 0.000 0.453 176 H N -1.101 117.976 119.070 0.011 0.000 2.470 176 H HA -0.087 4.469 4.556 -0.001 0.000 0.289 176 H C 1.946 177.218 175.328 -0.093 0.000 1.033 176 H CA 0.977 57.055 56.048 0.050 0.000 1.331 176 H CB -0.084 29.809 29.762 0.217 0.000 1.414 176 H HN 0.274 nan 8.280 nan 0.000 0.545 177 F N 0.577 120.348 119.950 -0.299 0.000 2.126 177 F HA -0.239 4.288 4.527 -0.001 0.000 0.299 177 F C 1.756 177.266 175.800 -0.483 0.000 1.096 177 F CA 1.318 59.019 58.000 -0.499 0.000 1.255 177 F CB -0.604 37.906 39.000 -0.817 0.000 0.997 177 F HN 0.031 nan 8.300 nan 0.000 0.479 178 W N 0.218 121.400 121.300 -0.198 0.000 2.392 178 W HA -0.049 4.611 4.660 -0.001 0.000 0.279 178 W C 2.423 178.761 176.519 -0.301 0.000 1.225 178 W CA 0.915 58.110 57.345 -0.251 0.000 1.233 178 W CB -0.556 28.888 29.460 -0.026 0.000 1.122 178 W HN 0.102 nan 8.180 nan 0.000 0.561 179 A N -0.530 122.175 122.820 -0.190 0.000 2.206 179 A HA 0.075 4.395 4.320 -0.001 0.000 0.211 179 A C 1.626 178.966 177.584 -0.408 0.000 1.158 179 A CA 0.751 52.592 52.037 -0.327 0.000 0.761 179 A CB -0.421 18.201 19.000 -0.630 0.000 0.801 179 A HN 0.369 nan 8.150 nan 0.000 0.473 180 L N -0.781 120.164 121.223 -0.463 0.000 2.817 180 L HA 0.164 4.504 4.340 -0.001 0.000 0.248 180 L C -0.040 176.509 176.870 -0.534 0.000 1.133 180 L CA -0.225 54.352 54.840 -0.438 0.000 0.935 180 L CB 0.652 42.484 42.059 -0.378 0.000 1.266 180 L HN 0.001 nan 8.230 nan 0.000 0.535 181 V N 1.549 121.035 119.914 -0.714 0.000 2.540 181 V HA -0.148 3.971 4.120 -0.001 0.000 0.297 181 V C 0.621 176.253 176.094 -0.770 0.000 1.024 181 V CA 0.407 62.147 62.300 -0.934 0.000 1.105 181 V CB 0.529 31.573 31.823 -1.299 0.000 0.938 181 V HN 0.367 nan 8.190 nan 0.000 0.482 182 N N 4.029 122.396 118.700 -0.555 0.000 2.663 182 N HA 0.114 4.854 4.740 -0.001 0.000 0.250 182 N C 0.619 176.021 175.510 -0.181 0.000 1.129 182 N CA -0.434 52.447 53.050 -0.282 0.000 0.995 182 N CB 0.223 38.616 38.487 -0.157 0.000 1.324 182 N HN 0.761 nan 8.380 nan 0.000 0.512 183 W N 1.455 122.742 121.300 -0.021 0.000 2.421 183 W HA -0.081 4.578 4.660 -0.001 0.000 0.270 183 W C 1.893 178.418 176.519 0.009 0.000 1.233 183 W CA -0.270 57.068 57.345 -0.012 0.000 1.226 183 W CB 0.292 29.720 29.460 -0.053 0.000 1.121 183 W HN 0.537 nan 8.180 nan 0.000 0.579 184 E N -0.126 120.203 120.200 0.215 0.000 2.077 184 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 184 E C 1.828 178.537 176.600 0.181 0.000 0.989 184 E CA 1.165 57.662 56.400 0.161 0.000 0.800 184 E CB -0.929 28.843 29.700 0.120 0.000 0.746 184 E HN 0.341 nan 8.360 nan 0.000 0.452 185 F N 1.667 121.620 119.950 0.005 0.000 2.146 185 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 185 F C 2.243 178.053 175.800 0.017 0.000 1.096 185 F CA 0.753 58.735 58.000 -0.030 0.000 1.275 185 F CB -0.367 38.555 39.000 -0.131 0.000 1.008 185 F HN -0.227 nan 8.300 nan 0.000 0.480 186 V N 0.528 120.473 119.914 0.051 0.000 2.343 186 V HA -0.303 3.816 4.120 -0.001 0.000 0.247 186 V C 2.773 178.890 176.094 0.038 0.000 1.051 186 V CA 1.793 64.116 62.300 0.039 0.000 1.036 186 V CB -1.674 30.326 31.823 0.294 0.000 0.654 186 V HN 0.450 nan 8.190 nan 0.000 0.451 187 A N -0.186 122.687 122.820 0.088 0.000 1.933 187 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 187 A C 2.292 179.885 177.584 0.016 0.000 1.175 187 A CA 1.979 54.049 52.037 0.054 0.000 0.628 187 A CB -0.419 18.619 19.000 0.064 0.000 0.814 187 A HN 0.569 nan 8.150 nan 0.000 0.444 188 K N -0.363 120.032 120.400 -0.008 0.000 2.097 188 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 188 K C 1.693 178.260 176.600 -0.055 0.000 1.050 188 K CA 1.542 57.820 56.287 -0.015 0.000 0.938 188 K CB -0.292 32.217 32.500 0.014 0.000 0.718 188 K HN 0.620 nan 8.250 nan 0.000 0.442 189 N N 0.978 119.590 118.700 -0.148 0.000 2.188 189 N HA -0.085 4.655 4.740 -0.001 0.000 0.184 189 N C 1.728 177.244 175.510 0.011 0.000 1.018 189 N CA 0.431 53.429 53.050 -0.087 0.000 0.858 189 N CB 0.046 38.456 38.487 -0.127 0.000 0.989 189 N HN 0.047 nan 8.380 nan 0.000 0.426 190 L N 0.401 121.636 121.223 0.019 0.000 2.201 190 L HA -0.019 4.320 4.340 -0.001 0.000 0.212 190 L C 1.926 178.815 176.870 0.031 0.000 1.105 190 L CA 0.637 55.502 54.840 0.041 0.000 0.775 190 L CB -0.159 41.925 42.059 0.043 0.000 0.913 190 L HN 0.227 nan 8.230 nan 0.000 0.440 191 A N -0.565 122.270 122.820 0.024 0.000 2.147 191 A HA 0.316 4.636 4.320 -0.001 0.000 0.211 191 A C 1.402 179.003 177.584 0.028 0.000 1.160 191 A CA 0.534 52.585 52.037 0.024 0.000 0.781 191 A CB -0.284 18.729 19.000 0.022 0.000 0.842 191 A HN 0.363 nan 8.150 nan 0.000 0.475 192 A N 0.000 122.840 122.820 0.033 0.000 2.254 192 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 192 A CA 0.000 52.062 52.037 0.042 0.000 0.836 192 A CB 0.000 19.033 19.000 0.055 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486