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 1qnm_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNNDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.459 176.600 -0.235 0.000 0.988 1 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 1 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 2 H N 0.367 119.412 119.070 -0.042 0.000 2.562 2 H HA 0.364 4.921 4.556 0.002 0.000 0.352 2 H C -0.240 175.036 175.328 -0.087 0.000 1.125 2 H CA 0.454 56.459 56.048 -0.073 0.000 1.379 2 H CB 1.374 31.024 29.762 -0.187 0.000 1.464 2 H HN 0.542 nan 8.280 nan 0.000 0.563 3 S N 2.198 117.953 115.700 0.093 0.000 2.570 3 S HA 0.373 4.844 4.470 0.001 0.000 0.286 3 S C -0.658 174.005 174.600 0.106 0.000 1.099 3 S CA -1.153 57.079 58.200 0.054 0.000 0.913 3 S CB 1.280 64.510 63.200 0.050 0.000 1.085 3 S HN 0.499 nan 8.310 nan 0.000 0.480 4 L N 3.098 124.328 121.223 0.011 0.000 2.418 4 L HA 0.348 4.689 4.340 0.001 0.000 0.274 4 L C -1.873 175.038 176.870 0.068 0.000 1.135 4 L CA -1.511 53.298 54.840 -0.051 0.000 0.870 4 L CB 0.733 42.679 42.059 -0.189 0.000 1.154 4 L HN 0.600 nan 8.230 nan 0.000 0.462 5 P HA 0.165 nan 4.420 nan 0.000 0.286 5 P C -1.123 176.280 177.300 0.172 0.000 1.269 5 P CA -0.643 62.569 63.100 0.187 0.000 0.787 5 P CB 1.086 32.943 31.700 0.262 0.000 0.920 6 D N 2.220 122.641 120.400 0.036 0.000 2.443 6 D HA 0.083 4.724 4.640 0.001 0.000 0.239 6 D C 0.793 176.905 176.300 -0.313 0.000 1.136 6 D CA 0.132 54.064 54.000 -0.113 0.000 0.879 6 D CB 0.930 41.654 40.800 -0.127 0.000 1.195 6 D HN 0.310 nan 8.370 nan 0.000 0.443 7 L N 3.143 123.970 121.223 -0.661 0.000 2.514 7 L HA 0.000 4.341 4.340 0.001 0.000 0.280 7 L C -1.171 175.280 176.870 -0.698 0.000 1.223 7 L CA -1.110 53.218 54.840 -0.853 0.000 0.864 7 L CB 0.106 41.555 42.059 -1.017 0.000 1.118 7 L HN 0.226 nan 8.230 nan 0.000 0.494 8 P HA -0.003 nan 4.420 nan 0.000 0.247 8 P C -1.307 175.711 177.300 -0.471 0.000 1.225 8 P CA 0.724 63.500 63.100 -0.540 0.000 0.768 8 P CB 0.061 31.537 31.700 -0.372 0.000 1.020 9 Y N -4.451 115.752 120.300 -0.162 0.000 2.788 9 Y HA 0.545 5.096 4.550 0.001 0.000 0.335 9 Y C -0.776 174.987 175.900 -0.228 0.000 1.287 9 Y CA -2.378 55.633 58.100 -0.149 0.000 1.068 9 Y CB -0.326 38.076 38.460 -0.095 0.000 1.340 9 Y HN -0.414 nan 8.280 nan 0.000 0.449 10 D N 0.201 120.659 120.400 0.097 0.000 2.362 10 D HA 0.156 4.797 4.640 0.001 0.000 0.242 10 D C 0.412 176.734 176.300 0.037 0.000 1.132 10 D CA 0.128 54.101 54.000 -0.045 0.000 0.907 10 D CB 0.379 41.167 40.800 -0.020 0.000 1.195 10 D HN 0.525 nan 8.370 nan 0.000 0.429 11 Y N 0.794 121.098 120.300 0.007 0.000 2.139 11 Y HA -0.096 4.454 4.550 0.001 0.000 0.282 11 Y C 2.407 178.313 175.900 0.010 0.000 1.179 11 Y CA 1.627 59.724 58.100 -0.005 0.000 1.161 11 Y CB -0.549 37.899 38.460 -0.021 0.000 0.970 11 Y HN 0.537 nan 8.280 nan 0.000 0.511 12 G N -1.599 107.298 108.800 0.162 0.000 3.284 12 G HA2 0.266 4.226 3.960 0.001 0.000 0.236 12 G HA3 0.266 4.226 3.960 0.001 0.000 0.236 12 G C 1.620 176.537 174.900 0.028 0.000 1.158 12 G CA 0.411 45.560 45.100 0.081 0.000 0.774 12 G HN 0.427 nan 8.290 nan 0.000 0.545 13 A N 0.504 123.330 122.820 0.011 0.000 2.019 13 A HA 0.119 4.439 4.320 0.001 0.000 0.219 13 A C 2.018 179.533 177.584 -0.114 0.000 1.164 13 A CA 0.664 52.666 52.037 -0.057 0.000 0.644 13 A CB -0.155 18.802 19.000 -0.073 0.000 0.805 13 A HN 0.390 nan 8.150 nan 0.000 0.449 14 L N -0.275 120.877 121.223 -0.117 0.000 2.592 14 L HA 0.122 4.462 4.340 0.001 0.000 0.227 14 L C 0.402 177.283 176.870 0.020 0.000 1.127 14 L CA -0.251 54.545 54.840 -0.073 0.000 0.884 14 L CB -0.309 41.691 42.059 -0.099 0.000 1.065 14 L HN 0.369 nan 8.230 nan 0.000 0.457 15 E N 1.951 122.141 120.200 -0.016 0.000 2.404 15 E HA 0.023 4.374 4.350 0.001 0.000 0.261 15 E C -1.276 175.225 176.600 -0.166 0.000 1.074 15 E CA -1.217 55.147 56.400 -0.061 0.000 0.917 15 E CB 0.746 30.419 29.700 -0.045 0.000 0.965 15 E HN 0.012 nan 8.360 nan 0.000 0.433 16 P HA -0.063 nan 4.420 nan 0.000 0.249 16 P C 0.429 177.613 177.300 -0.194 0.000 1.229 16 P CA 0.774 63.724 63.100 -0.250 0.000 0.788 16 P CB 0.306 31.862 31.700 -0.240 0.000 1.072 17 H N 0.572 119.699 119.070 0.095 0.000 2.357 17 H HA 0.131 4.688 4.556 0.001 0.000 0.301 17 H C 1.096 176.574 175.328 0.250 0.000 1.082 17 H CA 0.879 57.029 56.048 0.169 0.000 1.342 17 H CB 0.155 29.979 29.762 0.102 0.000 1.389 17 H HN 0.230 nan 8.280 nan 0.000 0.511 18 I N 1.783 122.507 120.570 0.258 0.000 2.497 18 I HA 0.107 4.278 4.170 0.001 0.000 0.284 18 I C -0.250 175.947 176.117 0.134 0.000 1.060 18 I CA -0.463 60.988 61.300 0.252 0.000 1.071 18 I CB 1.925 40.085 38.000 0.266 0.000 1.216 18 I HN 0.044 nan 8.210 nan 0.000 0.442 19 N N 2.944 121.698 118.700 0.091 0.000 2.344 19 N HA 0.097 4.837 4.740 0.001 0.000 0.236 19 N C 1.126 176.675 175.510 0.064 0.000 1.279 19 N CA 0.128 53.203 53.050 0.041 0.000 0.882 19 N CB 1.209 39.693 38.487 -0.005 0.000 1.110 19 N HN 0.758 nan 8.380 nan 0.000 0.436 20 A N 1.147 123.993 122.820 0.043 0.000 1.968 20 A HA -0.177 4.143 4.320 0.001 0.000 0.217 20 A C 2.051 179.632 177.584 -0.005 0.000 1.169 20 A CA 1.040 53.109 52.037 0.054 0.000 0.638 20 A CB -0.353 18.680 19.000 0.056 0.000 0.812 20 A HN 0.836 nan 8.150 nan 0.000 0.446 21 Q N -0.329 119.464 119.800 -0.012 0.000 2.124 21 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 21 Q C 1.903 177.897 176.000 -0.010 0.000 0.977 21 Q CA 1.479 57.261 55.803 -0.035 0.000 0.850 21 Q CB -0.192 28.534 28.738 -0.021 0.000 0.901 21 Q HN 0.715 nan 8.270 nan 0.000 0.429 22 I N 0.119 120.716 120.570 0.045 0.000 2.163 22 I HA -0.294 3.877 4.170 0.001 0.000 0.240 22 I C 2.348 178.578 176.117 0.189 0.000 1.081 22 I CA 0.820 62.186 61.300 0.110 0.000 1.353 22 I CB -0.215 37.863 38.000 0.130 0.000 1.054 22 I HN 0.349 nan 8.210 nan 0.000 0.407 23 M N 0.023 119.733 119.600 0.183 0.000 2.080 23 M HA -0.267 4.213 4.480 0.001 0.000 0.260 23 M C 2.324 178.669 176.300 0.074 0.000 1.068 23 M CA 1.891 57.320 55.300 0.214 0.000 1.109 23 M CB -1.372 31.356 32.600 0.214 0.000 1.342 23 M HN 0.279 nan 8.290 nan 0.000 0.405 24 Q N 0.871 120.520 119.800 -0.252 0.000 2.002 24 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 24 Q C 1.953 177.810 176.000 -0.239 0.000 0.988 24 Q CA 1.843 57.206 55.803 -0.734 0.000 0.843 24 Q CB -0.686 27.608 28.738 -0.739 0.000 0.908 24 Q HN 0.341 nan 8.270 nan 0.000 0.420 25 L N 0.063 121.230 121.223 -0.093 0.000 2.042 25 L HA -0.168 4.172 4.340 0.001 0.000 0.210 25 L C 2.397 179.346 176.870 0.131 0.000 1.076 25 L CA 2.413 57.238 54.840 -0.025 0.000 0.749 25 L CB -0.997 41.067 42.059 0.008 0.000 0.893 25 L HN 0.549 nan 8.230 nan 0.000 0.432 26 H N -2.798 116.402 119.070 0.217 0.000 2.353 26 H HA -0.222 4.334 4.556 0.001 0.000 0.300 26 H C 2.227 177.815 175.328 0.432 0.000 1.090 26 H CA 1.540 57.846 56.048 0.429 0.000 1.327 26 H CB 0.361 30.445 29.762 0.537 0.000 1.383 26 H HN 0.514 nan 8.280 nan 0.000 0.508 27 H N -0.258 118.992 119.070 0.301 0.000 2.306 27 H HA -0.038 4.518 4.556 0.001 0.000 0.307 27 H C 2.475 177.863 175.328 0.100 0.000 1.061 27 H CA 1.933 58.104 56.048 0.204 0.000 1.359 27 H CB -0.280 29.440 29.762 -0.071 0.000 1.407 27 H HN 0.254 nan 8.280 nan 0.000 0.517 28 S N -0.494 115.183 115.700 -0.038 0.000 2.515 28 S HA 0.018 4.488 4.470 0.001 0.000 0.231 28 S C 1.412 175.906 174.600 -0.177 0.000 0.987 28 S CA 0.403 58.514 58.200 -0.148 0.000 0.936 28 S CB 0.106 63.294 63.200 -0.021 0.000 0.766 28 S HN 0.248 nan 8.310 nan 0.000 0.528 29 K N 0.677 120.959 120.400 -0.197 0.000 2.313 29 K HA 0.284 4.604 4.320 0.001 0.000 0.215 29 K C 2.014 178.372 176.600 -0.403 0.000 1.109 29 K CA 0.767 56.868 56.287 -0.310 0.000 0.895 29 K CB -1.060 31.187 32.500 -0.420 0.000 1.234 29 K HN 0.377 nan 8.250 nan 0.000 0.463 30 H N 0.658 119.540 119.070 -0.313 0.000 2.256 30 H HA -0.105 4.451 4.556 0.001 0.000 0.299 30 H C 2.252 176.951 175.328 -1.049 0.000 1.071 30 H CA 1.764 57.419 56.048 -0.655 0.000 1.280 30 H CB -0.392 29.004 29.762 -0.610 0.000 1.370 30 H HN 0.268 nan 8.280 nan 0.000 0.490 31 H N 1.188 119.901 119.070 -0.596 0.000 2.319 31 H HA -0.042 4.515 4.556 0.001 0.000 0.299 31 H C 2.231 177.379 175.328 -0.299 0.000 1.092 31 H CA 1.593 57.382 56.048 -0.432 0.000 1.302 31 H CB -0.472 29.307 29.762 0.029 0.000 1.373 31 H HN 0.351 nan 8.280 nan 0.000 0.497 32 A N 0.740 123.422 122.820 -0.230 0.000 1.948 32 A HA -0.140 4.180 4.320 0.001 0.000 0.220 32 A C 2.687 180.176 177.584 -0.158 0.000 1.177 32 A CA 2.231 54.127 52.037 -0.233 0.000 0.636 32 A CB -1.152 17.704 19.000 -0.240 0.000 0.815 32 A HN 0.575 nan 8.150 nan 0.000 0.449 33 A N -1.822 120.871 122.820 -0.213 0.000 2.014 33 A HA 0.094 4.414 4.320 0.001 0.000 0.218 33 A C 2.009 179.621 177.584 0.047 0.000 1.163 33 A CA 1.211 53.181 52.037 -0.111 0.000 0.652 33 A CB -0.558 18.359 19.000 -0.138 0.000 0.808 33 A HN 0.539 nan 8.150 nan 0.000 0.449 34 Y N -0.420 119.883 120.300 0.005 0.000 2.184 34 Y HA -0.122 4.429 4.550 0.000 0.000 0.290 34 Y C 2.818 178.707 175.900 -0.018 0.000 1.129 34 Y CA 0.826 58.922 58.100 -0.006 0.000 1.144 34 Y CB -1.267 37.180 38.460 -0.021 0.000 0.995 34 Y HN 0.236 nan 8.280 nan 0.000 0.513 35 V N 0.332 120.316 119.914 0.116 0.000 2.515 35 V HA -0.245 3.876 4.120 0.001 0.000 0.250 35 V C 1.994 178.063 176.094 -0.040 0.000 1.058 35 V CA 2.527 64.769 62.300 -0.097 0.000 1.064 35 V CB -0.666 31.015 31.823 -0.237 0.000 0.675 35 V HN 0.391 nan 8.190 nan 0.000 0.461 36 N N 1.660 120.360 118.700 -0.001 0.000 2.062 36 N HA -0.165 4.576 4.740 0.001 0.000 0.191 36 N C 1.638 177.174 175.510 0.044 0.000 1.042 36 N CA 2.561 55.618 53.050 0.012 0.000 0.845 36 N CB -0.693 37.796 38.487 0.004 0.000 1.024 36 N HN 0.716 nan 8.380 nan 0.000 0.424 37 N N -0.516 118.231 118.700 0.078 0.000 2.289 37 N HA -0.123 4.618 4.740 0.001 0.000 0.184 37 N C 1.438 177.004 175.510 0.093 0.000 1.016 37 N CA 0.676 53.788 53.050 0.103 0.000 0.872 37 N CB -0.083 38.499 38.487 0.160 0.000 0.973 37 N HN 0.240 nan 8.380 nan 0.000 0.433 38 L N 1.228 122.491 121.223 0.066 0.000 2.027 38 L HA -0.037 4.303 4.340 0.001 0.000 0.206 38 L C 1.521 178.430 176.870 0.064 0.000 1.074 38 L CA 1.710 56.570 54.840 0.033 0.000 0.745 38 L CB -0.611 41.412 42.059 -0.061 0.000 0.898 38 L HN 0.094 nan 8.230 nan 0.000 0.433 39 N N -0.339 118.402 118.700 0.069 0.000 2.166 39 N HA -0.136 4.604 4.740 0.001 0.000 0.186 39 N C 1.874 177.428 175.510 0.073 0.000 1.019 39 N CA 1.687 54.789 53.050 0.087 0.000 0.856 39 N CB -0.378 38.144 38.487 0.058 0.000 0.993 39 N HN 0.321 nan 8.380 nan 0.000 0.426 40 V N 0.927 120.882 119.914 0.067 0.000 2.323 40 V HA -0.154 3.967 4.120 0.001 0.000 0.244 40 V C 2.160 178.306 176.094 0.087 0.000 1.041 40 V CA 1.653 63.993 62.300 0.067 0.000 1.025 40 V CB -0.884 30.976 31.823 0.062 0.000 0.656 40 V HN 0.308 nan 8.190 nan 0.000 0.451 41 T N -0.733 113.883 114.554 0.103 0.000 2.833 41 T HA -0.215 4.135 4.350 0.001 0.000 0.269 41 T C 1.843 176.646 174.700 0.171 0.000 1.054 41 T CA 1.660 63.843 62.100 0.137 0.000 1.135 41 T CB -0.137 68.816 68.868 0.141 0.000 0.869 41 T HN 0.571 nan 8.240 nan 0.000 0.466 42 E N 0.640 120.916 120.200 0.127 0.000 2.107 42 E HA -0.104 4.246 4.350 0.001 0.000 0.191 42 E C 2.130 178.806 176.600 0.126 0.000 0.982 42 E CA 0.724 57.194 56.400 0.117 0.000 0.809 42 E CB 0.114 29.874 29.700 0.100 0.000 0.756 42 E HN 0.557 nan 8.360 nan 0.000 0.459 43 E N 0.476 120.735 120.200 0.100 0.000 2.047 43 E HA -0.169 4.181 4.350 0.001 0.000 0.191 43 E C 2.047 178.701 176.600 0.091 0.000 0.987 43 E CA 0.942 57.389 56.400 0.078 0.000 0.799 43 E CB 0.067 29.801 29.700 0.056 0.000 0.752 43 E HN 0.104 nan 8.360 nan 0.000 0.449 44 K N -0.125 120.335 120.400 0.100 0.000 2.147 44 K HA -0.163 4.157 4.320 0.001 0.000 0.205 44 K C 1.914 178.572 176.600 0.096 0.000 1.049 44 K CA 0.942 57.278 56.287 0.081 0.000 0.936 44 K CB -0.115 32.428 32.500 0.071 0.000 0.722 44 K HN 0.147 nan 8.250 nan 0.000 0.446 45 Y N 1.244 121.561 120.300 0.028 0.000 2.395 45 Y HA -0.136 4.414 4.550 -0.000 0.000 0.293 45 Y C 2.341 178.254 175.900 0.023 0.000 1.123 45 Y CA 1.205 59.321 58.100 0.027 0.000 1.227 45 Y CB 0.205 38.684 38.460 0.032 0.000 1.012 45 Y HN 0.052 nan 8.280 nan 0.000 0.552 46 Q N -0.209 119.715 119.800 0.206 0.000 2.331 46 Q HA -0.098 4.243 4.340 0.001 0.000 0.203 46 Q C 1.621 177.668 176.000 0.078 0.000 0.944 46 Q CA 1.173 57.056 55.803 0.133 0.000 0.892 46 Q CB 0.174 28.967 28.738 0.091 0.000 0.983 46 Q HN 0.485 nan 8.270 nan 0.000 0.482 47 E N -0.783 119.451 120.200 0.058 0.000 2.170 47 E HA -0.021 4.329 4.350 0.001 0.000 0.191 47 E C 1.698 178.301 176.600 0.006 0.000 0.981 47 E CA 0.731 57.148 56.400 0.027 0.000 0.830 47 E CB 0.057 29.768 29.700 0.019 0.000 0.775 47 E HN 0.413 nan 8.360 nan 0.000 0.470 48 A N 0.770 123.579 122.820 -0.017 0.000 1.968 48 A HA -0.074 4.246 4.320 0.001 0.000 0.217 48 A C 2.071 179.632 177.584 -0.039 0.000 1.169 48 A CA 0.722 52.718 52.037 -0.068 0.000 0.638 48 A CB -0.347 18.541 19.000 -0.186 0.000 0.812 48 A HN 0.155 nan 8.150 nan 0.000 0.446 49 L N -0.934 120.299 121.223 0.016 0.000 2.044 49 L HA -0.129 4.212 4.340 0.001 0.000 0.205 49 L C 3.091 179.981 176.870 0.034 0.000 1.075 49 L CA 0.994 55.865 54.840 0.052 0.000 0.747 49 L CB -0.422 41.708 42.059 0.119 0.000 0.903 49 L HN 0.435 nan 8.230 nan 0.000 0.435 50 A N -0.281 122.558 122.820 0.031 0.000 1.908 50 A HA -0.202 4.119 4.320 0.001 0.000 0.218 50 A C 1.532 179.124 177.584 0.012 0.000 1.181 50 A CA 1.147 53.197 52.037 0.022 0.000 0.627 50 A CB -0.301 18.711 19.000 0.020 0.000 0.818 50 A HN 0.263 nan 8.150 nan 0.000 0.445 51 K N -1.260 119.143 120.400 0.005 0.000 2.138 51 K HA 0.360 4.680 4.320 0.001 0.000 0.251 51 K C 0.856 177.453 176.600 -0.005 0.000 1.015 51 K CA 0.335 56.620 56.287 -0.002 0.000 0.917 51 K CB 0.598 33.092 32.500 -0.010 0.000 1.021 51 K HN 0.124 nan 8.250 nan 0.000 0.485 52 G N 1.297 110.093 108.800 -0.006 0.000 3.440 52 G HA2 -0.052 3.909 3.960 0.001 0.000 0.263 52 G HA3 -0.052 3.909 3.960 0.001 0.000 0.263 52 G C -0.360 174.531 174.900 -0.016 0.000 1.236 52 G CA -0.115 44.981 45.100 -0.006 0.000 0.927 52 G HN 0.572 nan 8.290 nan 0.000 0.530 53 D N 0.861 121.244 120.400 -0.029 0.000 2.398 53 D HA 0.133 4.774 4.640 0.001 0.000 0.250 53 D C 1.491 177.752 176.300 -0.065 0.000 1.287 53 D CA -0.136 53.837 54.000 -0.046 0.000 0.992 53 D CB 1.177 41.945 40.800 -0.054 0.000 1.071 53 D HN -0.003 nan 8.370 nan 0.000 0.514 54 V N 2.862 122.749 119.914 -0.045 0.000 2.871 54 V HA -0.126 3.994 4.120 0.001 0.000 0.256 54 V C 2.338 178.400 176.094 -0.054 0.000 1.082 54 V CA 1.208 63.482 62.300 -0.043 0.000 1.105 54 V CB -0.228 31.585 31.823 -0.017 0.000 0.713 54 V HN 0.488 nan 8.190 nan 0.000 0.473 55 T N 0.772 115.297 114.554 -0.049 0.000 2.770 55 T HA -0.083 4.268 4.350 0.001 0.000 0.263 55 T C 2.118 176.777 174.700 -0.069 0.000 1.039 55 T CA 1.617 63.691 62.100 -0.044 0.000 1.142 55 T CB -0.305 68.544 68.868 -0.032 0.000 0.868 55 T HN 0.540 nan 8.240 nan 0.000 0.435 56 A N 1.206 123.971 122.820 -0.092 0.000 1.969 56 A HA -0.129 4.191 4.320 0.001 0.000 0.218 56 A C 2.252 179.697 177.584 -0.232 0.000 1.169 56 A CA 1.370 53.332 52.037 -0.126 0.000 0.635 56 A CB -0.581 18.349 19.000 -0.116 0.000 0.810 56 A HN 0.532 nan 8.150 nan 0.000 0.445 57 Q N -0.690 118.930 119.800 -0.299 0.000 2.084 57 Q HA -0.092 4.248 4.340 0.001 0.000 0.202 57 Q C 1.951 177.791 176.000 -0.267 0.000 0.978 57 Q CA 1.549 57.023 55.803 -0.549 0.000 0.844 57 Q CB -0.259 28.267 28.738 -0.354 0.000 0.898 57 Q HN 0.731 nan 8.270 nan 0.000 0.426 58 I N 0.314 120.826 120.570 -0.098 0.000 2.353 58 I HA -0.216 3.954 4.170 0.001 0.000 0.248 58 I C 2.259 178.377 176.117 0.002 0.000 1.119 58 I CA 0.728 62.024 61.300 -0.007 0.000 1.417 58 I CB -0.191 37.808 38.000 -0.001 0.000 1.078 58 I HN 0.147 nan 8.210 nan 0.000 0.421 59 A N 0.314 123.115 122.820 -0.032 0.000 1.969 59 A HA -0.137 4.183 4.320 0.001 0.000 0.218 59 A C 2.033 179.625 177.584 0.014 0.000 1.169 59 A CA 1.278 53.308 52.037 -0.012 0.000 0.635 59 A CB -0.428 18.556 19.000 -0.027 0.000 0.810 59 A HN 0.291 nan 8.150 nan 0.000 0.445 60 L N -0.181 121.046 121.223 0.006 0.000 2.313 60 L HA -0.067 4.273 4.340 0.001 0.000 0.214 60 L C 2.431 179.417 176.870 0.193 0.000 1.119 60 L CA 1.248 56.146 54.840 0.096 0.000 0.809 60 L CB -1.347 40.765 42.059 0.089 0.000 0.933 60 L HN 0.480 nan 8.230 nan 0.000 0.449 61 Q N -0.011 119.908 119.800 0.198 0.000 2.082 61 Q HA -0.254 4.086 4.340 0.001 0.000 0.211 61 Q C -0.301 175.780 176.000 0.136 0.000 1.002 61 Q CA 2.424 58.339 55.803 0.186 0.000 0.868 61 Q CB -1.323 27.500 28.738 0.140 0.000 0.931 61 Q HN 0.403 nan 8.270 nan 0.000 0.414 62 P HA -0.149 nan 4.420 nan 0.000 0.216 62 P C 0.706 178.091 177.300 0.141 0.000 1.150 62 P CA 1.850 65.010 63.100 0.100 0.000 0.837 62 P CB -0.067 31.668 31.700 0.057 0.000 0.786 63 A N -0.654 122.252 122.820 0.142 0.000 1.970 63 A HA -0.079 4.241 4.320 0.001 0.000 0.216 63 A C 2.062 179.756 177.584 0.183 0.000 1.170 63 A CA 0.876 53.020 52.037 0.178 0.000 0.645 63 A CB -1.428 17.659 19.000 0.146 0.000 0.816 63 A HN 0.113 nan 8.150 nan 0.000 0.447 64 L N -0.233 121.080 121.223 0.151 0.000 2.109 64 L HA -0.036 4.304 4.340 0.001 0.000 0.207 64 L C 2.140 179.047 176.870 0.062 0.000 1.086 64 L CA 2.278 57.175 54.840 0.095 0.000 0.760 64 L CB -0.710 41.395 42.059 0.076 0.000 0.910 64 L HN 0.506 nan 8.230 nan 0.000 0.437 65 K N -1.295 119.161 120.400 0.094 0.000 2.116 65 K HA -0.200 4.121 4.320 0.001 0.000 0.203 65 K C 2.132 178.790 176.600 0.097 0.000 1.052 65 K CA 1.023 57.354 56.287 0.074 0.000 0.952 65 K CB -0.144 32.411 32.500 0.092 0.000 0.729 65 K HN 0.171 nan 8.250 nan 0.000 0.446 66 F N 1.882 121.833 119.950 0.001 0.000 2.098 66 F HA -0.052 4.475 4.527 0.000 0.000 0.294 66 F C 1.423 177.140 175.800 -0.138 0.000 1.107 66 F CA 1.796 59.785 58.000 -0.019 0.000 1.234 66 F CB -0.288 38.734 39.000 0.037 0.000 1.002 66 F HN 0.089 nan 8.300 nan 0.000 0.472 67 N N -0.410 118.230 118.700 -0.101 0.000 2.250 67 N HA -0.003 4.737 4.740 0.001 0.000 0.181 67 N C 2.050 177.470 175.510 -0.149 0.000 1.017 67 N CA 0.934 53.868 53.050 -0.193 0.000 0.866 67 N CB -0.634 37.896 38.487 0.071 0.000 0.985 67 N HN 0.386 nan 8.380 nan 0.000 0.429 68 G N 0.126 108.874 108.800 -0.087 0.000 2.408 68 G HA2 -0.144 3.817 3.960 0.001 0.000 0.217 68 G HA3 -0.144 3.817 3.960 0.001 0.000 0.217 68 G C 1.498 176.331 174.900 -0.112 0.000 1.150 68 G CA 0.842 45.889 45.100 -0.089 0.000 0.776 68 G HN 0.383 nan 8.290 nan 0.000 0.542 69 G N 0.629 109.335 108.800 -0.156 0.000 2.421 69 G HA2 0.141 4.101 3.960 0.001 0.000 0.217 69 G HA3 0.141 4.101 3.960 0.001 0.000 0.217 69 G C 1.734 176.472 174.900 -0.270 0.000 1.143 69 G CA 1.214 46.197 45.100 -0.195 0.000 0.784 69 G HN 0.536 nan 8.290 nan 0.000 0.541 70 G N -0.317 108.231 108.800 -0.419 0.000 2.440 70 G HA2 -0.270 3.690 3.960 0.001 0.000 0.218 70 G HA3 -0.270 3.690 3.960 0.001 0.000 0.218 70 G C 1.582 176.465 174.900 -0.029 0.000 1.154 70 G CA 1.216 46.004 45.100 -0.520 0.000 0.767 70 G HN 0.558 nan 8.290 nan 0.000 0.552 71 H N 0.303 119.323 119.070 -0.083 0.000 2.363 71 H HA 0.090 4.647 4.556 0.001 0.000 0.301 71 H C 2.593 177.901 175.328 -0.033 0.000 1.074 71 H CA 0.931 57.014 56.048 0.057 0.000 1.354 71 H CB 0.060 29.871 29.762 0.082 0.000 1.397 71 H HN 0.335 nan 8.280 nan 0.000 0.516 72 I N 1.053 121.513 120.570 -0.183 0.000 2.142 72 I HA -0.310 3.860 4.170 0.001 0.000 0.240 72 I C 2.261 178.193 176.117 -0.308 0.000 1.078 72 I CA 1.133 62.278 61.300 -0.259 0.000 1.343 72 I CB -0.381 37.484 38.000 -0.224 0.000 1.046 72 I HN 0.281 nan 8.210 nan 0.000 0.405 73 N N 0.545 119.010 118.700 -0.392 0.000 2.018 73 N HA -0.227 4.513 4.740 0.001 0.000 0.196 73 N C 1.859 176.973 175.510 -0.660 0.000 1.043 73 N CA 1.762 54.395 53.050 -0.694 0.000 0.856 73 N CB -0.815 36.958 38.487 -1.190 0.000 1.042 73 N HN 0.428 nan 8.380 nan 0.000 0.423 74 H N -0.195 118.572 119.070 -0.506 0.000 2.457 74 H HA 0.127 4.683 4.556 0.001 0.000 0.294 74 H C 2.119 176.957 175.328 -0.817 0.000 1.064 74 H CA 1.226 56.876 56.048 -0.664 0.000 1.330 74 H CB 0.011 29.249 29.762 -0.873 0.000 1.395 74 H HN 0.126 nan 8.280 nan 0.000 0.541 75 S N -0.123 115.383 115.700 -0.324 0.000 2.355 75 S HA -0.104 4.366 4.470 0.001 0.000 0.222 75 S C 2.175 176.745 174.600 -0.049 0.000 1.031 75 S CA 1.176 59.337 58.200 -0.066 0.000 0.993 75 S CB -0.131 62.992 63.200 -0.128 0.000 0.859 75 S HN 0.310 nan 8.310 nan 0.000 0.453 76 I N 0.530 121.057 120.570 -0.071 0.000 2.226 76 I HA -0.170 4.000 4.170 0.001 0.000 0.245 76 I C 2.148 178.324 176.117 0.097 0.000 1.100 76 I CA 1.020 62.345 61.300 0.041 0.000 1.374 76 I CB -0.424 37.629 38.000 0.089 0.000 1.057 76 I HN 0.186 nan 8.210 nan 0.000 0.413 77 F N 1.471 121.293 119.950 -0.212 0.000 2.063 77 F HA -0.274 4.253 4.527 0.000 0.000 0.298 77 F C 2.192 177.990 175.800 -0.002 0.000 1.109 77 F CA 1.472 59.353 58.000 -0.198 0.000 1.212 77 F CB -0.980 37.772 39.000 -0.414 0.000 0.973 77 F HN 0.079 nan 8.300 nan 0.000 0.480 78 W N -0.041 121.327 121.300 0.113 0.000 2.342 78 W HA -0.233 4.427 4.660 0.000 0.000 0.297 78 W C 2.530 179.063 176.519 0.023 0.000 1.213 78 W CA 1.168 58.513 57.345 -0.000 0.000 1.251 78 W CB -1.251 28.207 29.460 -0.003 0.000 1.136 78 W HN 0.128 nan 8.180 nan 0.000 0.526 79 T N -2.482 112.220 114.554 0.248 0.000 3.160 79 T HA -0.016 4.335 4.350 0.001 0.000 0.257 79 T C 1.259 176.034 174.700 0.125 0.000 1.147 79 T CA 0.804 63.003 62.100 0.166 0.000 1.064 79 T CB -0.421 68.525 68.868 0.129 0.000 0.949 79 T HN 0.013 nan 8.240 nan 0.000 0.526 80 N N 0.727 119.482 118.700 0.091 0.000 2.415 80 N HA 0.264 5.005 4.740 0.001 0.000 0.176 80 N C 0.278 175.744 175.510 -0.073 0.000 1.042 80 N CA 0.246 53.304 53.050 0.013 0.000 0.902 80 N CB 0.112 38.622 38.487 0.038 0.000 0.986 80 N HN 0.470 nan 8.380 nan 0.000 0.447 81 L N -0.419 120.789 121.223 -0.026 0.000 2.344 81 L HA 0.520 4.860 4.340 0.001 0.000 0.272 81 L C 0.196 177.082 176.870 0.026 0.000 1.035 81 L CA -0.504 54.291 54.840 -0.075 0.000 0.807 81 L CB 1.815 43.796 42.059 -0.129 0.000 1.237 81 L HN -0.185 nan 8.230 nan 0.000 0.442 82 S N 0.465 116.087 115.700 -0.130 0.000 2.542 82 S HA 0.399 4.870 4.470 0.001 0.000 0.276 82 S C -2.423 172.074 174.600 -0.172 0.000 1.148 82 S CA -0.790 57.343 58.200 -0.112 0.000 0.886 82 S CB 1.935 65.151 63.200 0.027 0.000 1.109 82 S HN 0.290 nan 8.310 nan 0.000 0.458 83 P HA 0.022 nan 4.420 nan 0.000 0.220 83 P C -0.395 176.890 177.300 -0.025 0.000 1.148 83 P CA 0.815 63.848 63.100 -0.111 0.000 0.803 83 P CB 0.011 31.663 31.700 -0.081 0.000 0.782 84 N N 0.805 119.504 118.700 -0.002 0.000 2.415 84 N HA 0.295 5.035 4.740 0.001 0.000 0.246 84 N C 0.780 176.314 175.510 0.041 0.000 1.078 84 N CA 0.382 53.449 53.050 0.029 0.000 0.942 84 N CB -0.113 38.400 38.487 0.043 0.000 1.140 84 N HN 0.025 nan 8.380 nan 0.000 0.501 85 G N 1.074 109.905 108.800 0.051 0.000 3.158 85 G HA2 -0.126 3.835 3.960 0.001 0.000 0.538 85 G HA3 -0.126 3.835 3.960 0.001 0.000 0.538 85 G C 0.590 175.543 174.900 0.088 0.000 1.591 85 G CA 0.007 45.152 45.100 0.076 0.000 1.111 85 G HN 0.689 nan 8.290 nan 0.000 0.573 86 G N -0.476 108.411 108.800 0.145 0.000 2.477 86 G HA2 0.755 4.715 3.960 0.001 0.000 0.197 86 G HA3 0.755 4.715 3.960 0.001 0.000 0.197 86 G C 1.637 176.816 174.900 0.464 0.000 1.860 86 G CA 1.501 46.743 45.100 0.237 0.000 0.714 86 G HN 2.630 nan 8.290 nan 0.000 0.782 87 G N 0.053 109.064 108.800 0.353 0.000 2.596 87 G HA2 -0.235 3.725 3.960 0.001 0.000 0.295 87 G HA3 -0.235 3.725 3.960 0.001 0.000 0.295 87 G C -0.058 174.871 174.900 0.049 0.000 1.240 87 G CA 0.603 45.814 45.100 0.185 0.000 0.985 87 G HN 0.720 nan 8.290 nan 0.000 0.555 88 E N 1.556 121.551 120.200 -0.342 0.000 2.221 88 E HA 0.520 4.871 4.350 0.001 0.000 0.268 88 E C -2.165 173.999 176.600 -0.726 0.000 0.933 88 E CA -1.556 54.301 56.400 -0.904 0.000 0.809 88 E CB 2.416 31.584 29.700 -0.886 0.000 1.190 88 E HN 0.407 nan 8.360 nan 0.000 0.406 89 P HA 0.281 nan 4.420 nan 0.000 0.281 89 P C -0.975 176.137 177.300 -0.313 0.000 1.264 89 P CA -0.483 62.296 63.100 -0.535 0.000 0.824 89 P CB 1.582 32.902 31.700 -0.633 0.000 1.092 90 K N -0.313 119.993 120.400 -0.156 0.000 2.313 90 K HA 0.589 4.910 4.320 0.001 0.000 0.235 90 K C 0.478 177.035 176.600 -0.071 0.000 1.035 90 K CA -0.379 55.842 56.287 -0.110 0.000 0.868 90 K CB 1.147 33.608 32.500 -0.064 0.000 1.232 90 K HN 0.811 nan 8.250 nan 0.000 0.459 91 G N 1.328 110.097 108.800 -0.052 0.000 2.578 91 G HA2 -0.408 3.552 3.960 0.001 0.000 0.275 91 G HA3 -0.408 3.552 3.960 0.001 0.000 0.275 91 G C 0.902 175.789 174.900 -0.022 0.000 1.271 91 G CA 0.851 45.938 45.100 -0.022 0.000 0.941 91 G HN 0.900 nan 8.290 nan 0.000 0.564 92 E N -0.478 119.736 120.200 0.025 0.000 2.113 92 E HA -0.282 4.068 4.350 0.001 0.000 0.210 92 E C 2.473 179.061 176.600 -0.020 0.000 1.040 92 E CA 1.937 58.379 56.400 0.070 0.000 0.847 92 E CB -0.286 29.524 29.700 0.183 0.000 0.755 92 E HN 0.535 nan 8.360 nan 0.000 0.459 93 L N 0.748 121.895 121.223 -0.127 0.000 2.012 93 L HA -0.155 4.185 4.340 0.001 0.000 0.210 93 L C 2.664 179.354 176.870 -0.299 0.000 1.073 93 L CA 1.562 56.145 54.840 -0.429 0.000 0.748 93 L CB -0.509 41.366 42.059 -0.306 0.000 0.891 93 L HN 0.421 nan 8.230 nan 0.000 0.431 94 L N -0.135 120.964 121.223 -0.206 0.000 2.012 94 L HA -0.237 4.104 4.340 0.001 0.000 0.210 94 L C 2.618 179.421 176.870 -0.112 0.000 1.073 94 L CA 1.792 56.523 54.840 -0.182 0.000 0.748 94 L CB -0.698 41.251 42.059 -0.184 0.000 0.891 94 L HN 0.354 nan 8.230 nan 0.000 0.431 95 E N 0.323 120.474 120.200 -0.081 0.000 2.031 95 E HA -0.192 4.159 4.350 0.001 0.000 0.193 95 E C 2.195 178.777 176.600 -0.031 0.000 0.994 95 E CA 1.437 57.814 56.400 -0.038 0.000 0.800 95 E CB -0.383 29.311 29.700 -0.009 0.000 0.752 95 E HN 0.585 nan 8.360 nan 0.000 0.447 96 A N 1.339 124.129 122.820 -0.050 0.000 1.917 96 A HA -0.196 4.124 4.320 0.001 0.000 0.219 96 A C 2.392 179.947 177.584 -0.048 0.000 1.182 96 A CA 1.451 53.472 52.037 -0.026 0.000 0.633 96 A CB -0.808 18.145 19.000 -0.079 0.000 0.819 96 A HN 0.219 nan 8.150 nan 0.000 0.448 97 I N -0.576 119.949 120.570 -0.075 0.000 2.208 97 I HA -0.310 3.860 4.170 0.001 0.000 0.245 97 I C 2.458 178.637 176.117 0.103 0.000 1.097 97 I CA 1.766 63.083 61.300 0.029 0.000 1.363 97 I CB -0.217 37.714 38.000 -0.117 0.000 1.051 97 I HN 0.362 nan 8.210 nan 0.000 0.413 98 K N -0.030 120.393 120.400 0.037 0.000 2.062 98 K HA -0.131 4.189 4.320 0.001 0.000 0.205 98 K C 2.258 178.861 176.600 0.005 0.000 1.051 98 K CA 0.614 56.928 56.287 0.045 0.000 0.941 98 K CB -0.238 32.277 32.500 0.025 0.000 0.719 98 K HN 0.207 nan 8.250 nan 0.000 0.440 99 R N 1.428 121.916 120.500 -0.021 0.000 2.105 99 R HA -0.167 4.173 4.340 0.001 0.000 0.239 99 R C 0.889 177.118 176.300 -0.119 0.000 1.135 99 R CA 1.845 57.919 56.100 -0.044 0.000 0.967 99 R CB -0.015 30.280 30.300 -0.008 0.000 0.861 99 R HN 0.207 nan 8.270 nan 0.000 0.442 100 D N -1.014 119.262 120.400 -0.207 0.000 2.262 100 D HA -0.027 4.613 4.640 0.001 0.000 0.212 100 D C 0.911 176.890 176.300 -0.536 0.000 0.964 100 D CA 0.842 54.570 54.000 -0.453 0.000 0.875 100 D CB 0.032 40.421 40.800 -0.685 0.000 0.996 100 D HN 0.211 nan 8.370 nan 0.000 0.497 101 F N -0.138 119.840 119.950 0.047 0.000 2.639 101 F HA 0.368 4.896 4.527 0.001 0.000 0.302 101 F C 1.872 177.694 175.800 0.037 0.000 1.097 101 F CA 0.015 58.054 58.000 0.064 0.000 1.294 101 F CB 0.759 39.845 39.000 0.143 0.000 1.027 101 F HN 0.024 nan 8.300 nan 0.000 0.550 102 G N 0.581 109.448 108.800 0.112 0.000 3.329 102 G HA2 -0.301 3.659 3.960 0.001 0.000 0.220 102 G HA3 -0.301 3.659 3.960 0.001 0.000 0.220 102 G C 0.445 175.397 174.900 0.087 0.000 1.358 102 G CA 0.348 45.495 45.100 0.078 0.000 0.856 102 G HN 0.780 nan 8.290 nan 0.000 0.551 103 S N -1.324 114.454 115.700 0.130 0.000 2.688 103 S HA 0.679 5.150 4.470 0.001 0.000 0.275 103 S C 0.399 175.106 174.600 0.178 0.000 1.175 103 S CA 0.386 58.661 58.200 0.125 0.000 0.818 103 S CB 1.254 64.506 63.200 0.087 0.000 1.157 103 S HN 1.303 nan 8.310 nan 0.000 0.482 104 F N 1.472 121.434 119.950 0.021 0.000 2.113 104 F HA -0.001 4.526 4.527 0.001 0.000 0.297 104 F C 1.876 177.700 175.800 0.041 0.000 1.103 104 F CA 2.138 60.152 58.000 0.023 0.000 1.248 104 F CB -0.396 38.548 39.000 -0.093 0.000 0.999 104 F HN 0.683 nan 8.300 nan 0.000 0.475 105 D N 0.409 120.852 120.400 0.072 0.000 2.178 105 D HA -0.173 4.467 4.640 0.001 0.000 0.201 105 D C 2.006 178.186 176.300 -0.201 0.000 0.980 105 D CA 1.268 55.202 54.000 -0.110 0.000 0.842 105 D CB -0.244 40.555 40.800 -0.000 0.000 0.948 105 D HN 0.417 nan 8.370 nan 0.000 0.472 106 K N 0.043 120.394 120.400 -0.081 0.000 2.217 106 K HA -0.084 4.237 4.320 0.001 0.000 0.202 106 K C 1.961 178.487 176.600 -0.124 0.000 1.051 106 K CA 0.390 56.639 56.287 -0.063 0.000 0.952 106 K CB -0.103 32.420 32.500 0.039 0.000 0.736 106 K HN 0.131 nan 8.250 nan 0.000 0.453 107 F N 2.190 121.968 119.950 -0.288 0.000 2.128 107 F HA -0.088 4.440 4.527 0.001 0.000 0.295 107 F C 2.107 177.583 175.800 -0.539 0.000 1.100 107 F CA 1.263 58.946 58.000 -0.529 0.000 1.260 107 F CB -0.240 38.459 39.000 -0.500 0.000 1.009 107 F HN -0.252 nan 8.300 nan 0.000 0.476 108 K N 0.406 120.166 120.400 -1.066 0.000 2.034 108 K HA -0.238 4.082 4.320 0.001 0.000 0.214 108 K C 1.921 178.041 176.600 -0.800 0.000 1.051 108 K CA 2.240 57.744 56.287 -1.304 0.000 0.931 108 K CB -0.268 31.508 32.500 -1.208 0.000 0.715 108 K HN 0.261 nan 8.250 nan 0.000 0.446 109 E N 0.142 120.026 120.200 -0.527 0.000 2.285 109 E HA -0.068 4.283 4.350 0.001 0.000 0.194 109 E C 1.671 178.119 176.600 -0.253 0.000 0.997 109 E CA 0.643 56.854 56.400 -0.315 0.000 0.845 109 E CB 0.143 29.711 29.700 -0.220 0.000 0.782 109 E HN 0.279 nan 8.360 nan 0.000 0.491 110 K N 0.479 120.691 120.400 -0.313 0.000 2.167 110 K HA 0.043 4.364 4.320 0.001 0.000 0.203 110 K C 2.160 178.619 176.600 -0.236 0.000 1.052 110 K CA 0.213 56.367 56.287 -0.222 0.000 0.956 110 K CB -0.096 32.291 32.500 -0.188 0.000 0.735 110 K HN 0.186 nan 8.250 nan 0.000 0.451 111 L N 0.939 121.936 121.223 -0.376 0.000 2.179 111 L HA -0.094 4.247 4.340 0.001 0.000 0.208 111 L C 1.888 178.679 176.870 -0.133 0.000 1.096 111 L CA 0.958 55.643 54.840 -0.259 0.000 0.779 111 L CB -0.169 41.667 42.059 -0.372 0.000 0.922 111 L HN 0.119 nan 8.230 nan 0.000 0.443 112 T N -0.137 114.356 114.554 -0.101 0.000 2.737 112 T HA -0.126 4.225 4.350 0.001 0.000 0.265 112 T C 1.894 176.546 174.700 -0.081 0.000 1.038 112 T CA 1.230 63.301 62.100 -0.050 0.000 1.144 112 T CB -0.194 68.666 68.868 -0.015 0.000 0.866 112 T HN 0.486 nan 8.240 nan 0.000 0.434 113 A N 1.446 124.214 122.820 -0.088 0.000 1.908 113 A HA 0.102 4.423 4.320 0.001 0.000 0.218 113 A C 2.610 180.163 177.584 -0.050 0.000 1.181 113 A CA 1.922 53.919 52.037 -0.066 0.000 0.627 113 A CB -1.063 17.899 19.000 -0.062 0.000 0.818 113 A HN 0.509 nan 8.150 nan 0.000 0.445 114 A N -0.665 122.125 122.820 -0.050 0.000 1.898 114 A HA -0.035 4.286 4.320 0.001 0.000 0.216 114 A C 2.442 180.008 177.584 -0.029 0.000 1.181 114 A CA 1.992 54.016 52.037 -0.021 0.000 0.620 114 A CB -0.822 18.177 19.000 -0.002 0.000 0.819 114 A HN 0.457 nan 8.150 nan 0.000 0.442 115 S N -0.378 115.284 115.700 -0.063 0.000 2.383 115 S HA -0.104 4.366 4.470 0.001 0.000 0.227 115 S C 1.797 176.354 174.600 -0.072 0.000 1.026 115 S CA 1.447 59.597 58.200 -0.084 0.000 0.981 115 S CB -0.333 62.780 63.200 -0.144 0.000 0.818 115 S HN 0.336 nan 8.310 nan 0.000 0.472 116 V N 1.431 121.301 119.914 -0.073 0.000 2.719 116 V HA -0.004 4.116 4.120 0.001 0.000 0.252 116 V C 2.453 178.521 176.094 -0.043 0.000 1.065 116 V CA 1.573 63.832 62.300 -0.067 0.000 1.086 116 V CB -1.194 30.585 31.823 -0.074 0.000 0.700 116 V HN 0.575 nan 8.190 nan 0.000 0.467 117 G N -0.083 108.698 108.800 -0.033 0.000 2.598 117 G HA2 -0.044 3.917 3.960 0.001 0.000 0.215 117 G HA3 -0.044 3.917 3.960 0.001 0.000 0.215 117 G C 0.712 175.603 174.900 -0.015 0.000 1.131 117 G CA 0.087 45.175 45.100 -0.020 0.000 0.785 117 G HN 0.384 nan 8.290 nan 0.000 0.539 118 V N 1.576 121.480 119.914 -0.017 0.000 2.425 118 V HA 0.035 4.155 4.120 0.001 0.000 0.276 118 V C 0.156 176.231 176.094 -0.032 0.000 1.017 118 V CA 0.300 62.590 62.300 -0.017 0.000 1.062 118 V CB 0.462 32.273 31.823 -0.019 0.000 0.997 118 V HN 0.398 nan 8.190 nan 0.000 0.476 119 Q N 4.394 124.174 119.800 -0.033 0.000 2.361 119 Q HA 0.555 4.895 4.340 0.001 0.000 0.250 119 Q C 0.860 176.815 176.000 -0.075 0.000 1.023 119 Q CA 0.549 56.327 55.803 -0.042 0.000 0.915 119 Q CB 1.278 29.999 28.738 -0.030 0.000 1.238 119 Q HN 1.067 nan 8.270 nan 0.000 0.451 120 G N 1.863 110.602 108.800 -0.103 0.000 2.464 120 G HA2 -0.190 3.770 3.960 0.001 0.000 0.216 120 G HA3 -0.190 3.770 3.960 0.001 0.000 0.216 120 G C -0.732 173.999 174.900 -0.282 0.000 1.186 120 G CA -0.723 44.272 45.100 -0.176 0.000 1.010 120 G HN 0.492 nan 8.290 nan 0.000 0.585 121 S N 0.386 115.800 115.700 -0.476 0.000 2.525 121 S HA 0.872 5.342 4.470 0.001 0.000 0.290 121 S C 0.588 174.861 174.600 -0.545 0.000 1.152 121 S CA 0.635 58.302 58.200 -0.889 0.000 1.072 121 S CB 1.276 63.311 63.200 -1.941 0.000 1.027 121 S HN 2.213 nan 8.310 nan 0.000 0.500 122 G N 0.792 109.395 108.800 -0.329 0.000 2.325 122 G HA2 0.492 4.452 3.960 0.001 0.000 0.295 122 G HA3 0.492 4.452 3.960 0.001 0.000 0.295 122 G C -2.609 172.412 174.900 0.202 0.000 1.274 122 G CA -0.832 44.365 45.100 0.163 0.000 0.857 122 G HN 0.531 nan 8.290 nan 0.000 0.499 123 W N -0.824 120.512 121.300 0.061 0.000 2.962 123 W HA 0.690 5.351 4.660 0.001 0.000 0.341 123 W C 0.270 176.666 176.519 -0.205 0.000 1.155 123 W CA -0.294 56.953 57.345 -0.164 0.000 1.165 123 W CB 2.378 31.672 29.460 -0.277 0.000 1.435 123 W HN 0.909 nan 8.180 nan 0.000 0.546 124 G N 0.721 109.411 108.800 -0.183 0.000 2.415 124 G HA2 0.664 4.624 3.960 0.001 0.000 0.327 124 G HA3 0.664 4.624 3.960 0.001 0.000 0.327 124 G C -2.115 172.591 174.900 -0.324 0.000 1.182 124 G CA -0.498 44.523 45.100 -0.131 0.000 0.924 124 G HN 0.406 nan 8.290 nan 0.000 0.470 125 W N 0.671 122.029 121.300 0.097 0.000 2.962 125 W HA 0.620 5.280 4.660 0.001 0.000 0.341 125 W C -0.882 175.728 176.519 0.152 0.000 1.155 125 W CA -0.972 56.440 57.345 0.112 0.000 1.165 125 W CB 2.333 31.846 29.460 0.087 0.000 1.435 125 W HN 0.449 nan 8.180 nan 0.000 0.546 126 L N 2.298 123.826 121.223 0.509 0.000 2.325 126 L HA 0.941 5.281 4.340 0.001 0.000 0.281 126 L C -0.229 176.909 176.870 0.447 0.000 1.004 126 L CA -0.157 54.971 54.840 0.479 0.000 0.823 126 L CB 0.872 43.254 42.059 0.538 0.000 1.236 126 L HN 0.500 nan 8.230 nan 0.000 0.415 127 G N 3.029 112.060 108.800 0.386 0.000 2.818 127 G HA2 0.538 4.499 3.960 0.001 0.000 0.286 127 G HA3 0.538 4.499 3.960 0.001 0.000 0.286 127 G C -1.967 173.148 174.900 0.358 0.000 1.364 127 G CA -0.561 44.723 45.100 0.307 0.000 0.938 127 G HN 0.436 nan 8.290 nan 0.000 0.490 128 F N 0.679 120.726 119.950 0.160 0.000 2.467 128 F HA 0.504 5.032 4.527 0.000 0.000 0.336 128 F C -0.003 175.847 175.800 0.083 0.000 1.123 128 F CA -1.148 56.946 58.000 0.157 0.000 0.964 128 F CB 1.715 40.819 39.000 0.173 0.000 1.136 128 F HN 0.417 nan 8.300 nan 0.000 0.447 129 N N 5.681 124.020 118.700 -0.602 0.000 2.420 129 N HA 0.147 4.888 4.740 0.001 0.000 0.249 129 N C 0.462 175.519 175.510 -0.756 0.000 1.033 129 N CA -0.309 52.464 53.050 -0.462 0.000 0.944 129 N CB 0.704 39.029 38.487 -0.270 0.000 1.113 129 N HN 0.684 nan 8.380 nan 0.000 0.502 130 K N 1.848 122.018 120.400 -0.382 0.000 2.366 130 K HA -0.050 4.271 4.320 0.001 0.000 0.198 130 K C 0.566 177.078 176.600 -0.147 0.000 1.044 130 K CA 0.744 56.915 56.287 -0.192 0.000 0.973 130 K CB 0.305 32.821 32.500 0.027 0.000 0.767 130 K HN 0.486 nan 8.250 nan 0.000 0.475 131 E N 0.375 120.488 120.200 -0.145 0.000 2.474 131 E HA 0.032 4.382 4.350 0.001 0.000 0.194 131 E C 1.266 177.806 176.600 -0.100 0.000 1.041 131 E CA 0.437 56.781 56.400 -0.094 0.000 0.874 131 E CB 0.429 30.091 29.700 -0.062 0.000 0.914 131 E HN 0.020 nan 8.360 nan 0.000 0.498 132 R N -1.716 118.689 120.500 -0.157 0.000 2.310 132 R HA 0.317 4.658 4.340 0.001 0.000 0.199 132 R C 0.919 177.042 176.300 -0.296 0.000 0.891 132 R CA 0.894 56.927 56.100 -0.112 0.000 1.060 132 R CB 0.747 31.028 30.300 -0.031 0.000 1.188 132 R HN 0.094 nan 8.270 nan 0.000 0.607 133 G N 0.520 109.040 108.800 -0.466 0.000 2.142 133 G HA2 -0.252 3.708 3.960 0.001 0.000 0.225 133 G HA3 -0.252 3.708 3.960 0.001 0.000 0.225 133 G C -0.577 173.827 174.900 -0.828 0.000 1.015 133 G CA 0.404 45.153 45.100 -0.586 0.000 0.716 133 G HN 0.483 nan 8.290 nan 0.000 0.508 134 H N -1.718 117.155 119.070 -0.328 0.000 2.977 134 H HA 0.701 5.257 4.556 0.001 0.000 0.350 134 H C 0.380 175.619 175.328 -0.148 0.000 1.238 134 H CA -1.111 54.869 56.048 -0.115 0.000 1.124 134 H CB 1.138 30.843 29.762 -0.095 0.000 1.866 134 H HN 0.153 nan 8.280 nan 0.000 0.550 135 L N 1.593 122.936 121.223 0.200 0.000 2.418 135 L HA 0.327 4.668 4.340 0.001 0.000 0.265 135 L C -0.213 176.757 176.870 0.166 0.000 1.143 135 L CA -0.104 54.884 54.840 0.247 0.000 0.809 135 L CB 0.738 42.974 42.059 0.295 0.000 1.124 135 L HN 0.713 nan 8.230 nan 0.000 0.456 136 Q N 1.403 121.406 119.800 0.339 0.000 2.479 136 Q HA 0.504 4.845 4.340 0.001 0.000 0.276 136 Q C -1.650 174.608 176.000 0.431 0.000 0.989 136 Q CA -0.784 55.245 55.803 0.376 0.000 0.864 136 Q CB 1.732 30.576 28.738 0.177 0.000 1.444 136 Q HN 0.477 nan 8.270 nan 0.000 0.388 137 I N 1.474 122.304 120.570 0.433 0.000 2.532 137 I HA 0.800 4.970 4.170 0.001 0.000 0.292 137 I C -0.160 176.095 176.117 0.230 0.000 1.014 137 I CA -0.464 61.016 61.300 0.300 0.000 1.340 137 I CB 1.624 39.734 38.000 0.183 0.000 1.422 137 I HN 0.874 nan 8.210 nan 0.000 0.528 138 A N 4.148 127.113 122.820 0.242 0.000 2.609 138 A HA 0.914 5.234 4.320 0.001 0.000 0.291 138 A C -1.552 176.192 177.584 0.267 0.000 1.096 138 A CA -0.577 51.591 52.037 0.219 0.000 0.684 138 A CB 1.649 20.763 19.000 0.190 0.000 1.282 138 A HN 0.765 nan 8.150 nan 0.000 0.412 139 A N -0.295 122.658 122.820 0.222 0.000 2.371 139 A HA 0.683 5.003 4.320 0.001 0.000 0.311 139 A C -0.808 176.924 177.584 0.246 0.000 1.068 139 A CA -0.405 51.770 52.037 0.229 0.000 0.744 139 A CB 0.925 20.002 19.000 0.130 0.000 1.239 139 A HN 1.396 nan 8.150 nan 0.000 0.435 140 C N 3.639 123.136 119.300 0.327 0.000 2.482 140 C HA 0.696 5.157 4.460 0.001 0.000 0.317 140 C C -2.501 172.661 174.990 0.287 0.000 1.197 140 C CA -1.038 58.152 59.018 0.287 0.000 1.432 140 C CB 1.771 29.710 27.740 0.333 0.000 2.062 140 C HN 0.742 nan 8.230 nan 0.000 0.471 141 P HA 0.150 nan 4.420 nan 0.000 0.275 141 P C 0.090 177.552 177.300 0.270 0.000 1.227 141 P CA 0.768 63.967 63.100 0.166 0.000 0.781 141 P CB 0.628 32.389 31.700 0.102 0.000 0.906 142 N N 1.593 120.442 118.700 0.249 0.000 1.194 142 N HA -0.271 4.470 4.740 0.001 0.000 0.131 142 N C 0.508 176.572 175.510 0.924 0.000 0.688 142 N CA 1.605 54.984 53.050 0.548 0.000 0.927 142 N CB -1.299 37.515 38.487 0.544 0.000 1.224 142 N HN 0.561 nan 8.380 nan 0.000 0.529 143 N N 1.471 120.562 118.700 0.651 0.000 2.338 143 N HA 0.156 4.897 4.740 0.001 0.000 0.251 143 N C -1.541 174.029 175.510 0.101 0.000 1.199 143 N CA 0.080 53.304 53.050 0.290 0.000 0.879 143 N CB 0.105 38.489 38.487 -0.171 0.000 1.159 143 N HN 0.314 nan 8.380 nan 0.000 0.514 144 D N 2.550 123.053 120.400 0.172 0.000 2.412 144 D HA 0.048 4.688 4.640 0.001 0.000 0.257 144 D C -2.030 174.244 176.300 -0.044 0.000 1.217 144 D CA -0.759 53.281 54.000 0.066 0.000 0.897 144 D CB 0.741 41.597 40.800 0.093 0.000 1.132 144 D HN 0.210 nan 8.370 nan 0.000 0.493 145 P HA -0.039 nan 4.420 nan 0.000 0.271 145 P C 0.927 178.023 177.300 -0.340 0.000 1.220 145 P CA -0.572 62.359 63.100 -0.281 0.000 0.768 145 P CB 1.182 32.737 31.700 -0.242 0.000 0.848 146 L N 4.061 124.910 121.223 -0.623 0.000 1.963 146 L HA -0.241 4.099 4.340 0.001 0.000 0.220 146 L C 2.702 179.349 176.870 -0.373 0.000 1.076 146 L CA 2.152 56.604 54.840 -0.647 0.000 0.772 146 L CB -1.280 40.053 42.059 -1.210 0.000 0.892 146 L HN 0.465 nan 8.230 nan 0.000 0.435 147 Q N -1.248 118.343 119.800 -0.349 0.000 2.124 147 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 147 Q C 1.909 177.821 176.000 -0.147 0.000 0.977 147 Q CA 1.481 57.160 55.803 -0.206 0.000 0.850 147 Q CB -0.401 28.233 28.738 -0.174 0.000 0.901 147 Q HN 0.682 nan 8.270 nan 0.000 0.429 148 G N -0.598 108.110 108.800 -0.152 0.000 2.534 148 G HA2 -0.175 3.785 3.960 0.001 0.000 0.217 148 G HA3 -0.175 3.785 3.960 0.001 0.000 0.217 148 G C 1.261 176.112 174.900 -0.081 0.000 1.128 148 G CA 1.246 46.284 45.100 -0.104 0.000 0.784 148 G HN 0.534 nan 8.290 nan 0.000 0.542 149 T N -3.733 110.765 114.554 -0.093 0.000 2.985 149 T HA 0.120 4.470 4.350 0.001 0.000 0.254 149 T C 1.839 176.508 174.700 -0.053 0.000 1.021 149 T CA 1.339 63.404 62.100 -0.059 0.000 0.957 149 T CB 0.405 69.246 68.868 -0.045 0.000 1.047 149 T HN 0.252 nan 8.240 nan 0.000 0.511 150 T N -3.373 111.135 114.554 -0.076 0.000 2.993 150 T HA 0.518 4.868 4.350 0.001 0.000 0.260 150 T C 1.940 176.606 174.700 -0.058 0.000 0.939 150 T CA 0.802 62.867 62.100 -0.058 0.000 0.886 150 T CB 0.066 68.898 68.868 -0.060 0.000 1.209 150 T HN 0.933 nan 8.240 nan 0.000 0.518 151 G N 1.418 110.175 108.800 -0.072 0.000 2.225 151 G HA2 -0.191 3.769 3.960 0.001 0.000 0.254 151 G HA3 -0.191 3.769 3.960 0.001 0.000 0.254 151 G C -0.185 174.680 174.900 -0.058 0.000 0.988 151 G CA 0.113 45.178 45.100 -0.059 0.000 0.625 151 G HN 0.582 nan 8.290 nan 0.000 0.527 152 L N 1.179 122.360 121.223 -0.070 0.000 2.361 152 L HA 0.580 4.921 4.340 0.001 0.000 0.278 152 L C 0.786 177.617 176.870 -0.065 0.000 1.113 152 L CA -0.707 54.104 54.840 -0.049 0.000 0.849 152 L CB 0.957 42.994 42.059 -0.036 0.000 1.155 152 L HN 0.344 nan 8.230 nan 0.000 0.452 153 I N 7.974 128.555 120.570 0.019 0.000 2.436 153 I HA 0.293 4.464 4.170 0.001 0.000 0.289 153 I C -2.020 174.129 176.117 0.054 0.000 1.083 153 I CA -1.749 59.566 61.300 0.025 0.000 1.372 153 I CB 0.615 38.675 38.000 0.100 0.000 1.408 153 I HN 0.460 nan 8.210 nan 0.000 0.516 154 P HA 0.058 nan 4.420 nan 0.000 0.271 154 P C -0.208 177.201 177.300 0.182 0.000 1.220 154 P CA 0.151 63.251 63.100 -0.001 0.000 0.768 154 P CB 1.305 32.792 31.700 -0.356 0.000 0.848 155 L N 2.278 123.687 121.223 0.310 0.000 2.588 155 L HA 0.314 4.654 4.340 0.001 0.000 0.194 155 L C 0.726 177.783 176.870 0.312 0.000 1.070 155 L CA 0.243 55.262 54.840 0.298 0.000 0.852 155 L CB -0.038 42.214 42.059 0.322 0.000 1.199 155 L HN 0.262 nan 8.230 nan 0.000 0.486 156 L N 0.618 122.063 121.223 0.370 0.000 2.409 156 L HA 0.801 5.141 4.340 0.001 0.000 0.272 156 L C -0.548 176.453 176.870 0.218 0.000 0.980 156 L CA -0.229 54.765 54.840 0.257 0.000 0.826 156 L CB 1.655 43.838 42.059 0.207 0.000 1.268 156 L HN -0.028 nan 8.230 nan 0.000 0.407 157 G N 4.971 113.761 108.800 -0.016 0.000 2.481 157 G HA2 0.727 4.688 3.960 0.001 0.000 0.315 157 G HA3 0.727 4.688 3.960 0.001 0.000 0.315 157 G C -1.323 173.369 174.900 -0.347 0.000 1.231 157 G CA -0.512 44.194 45.100 -0.656 0.000 0.968 157 G HN 0.578 nan 8.290 nan 0.000 0.482 158 I N 1.592 121.866 120.570 -0.495 0.000 2.517 158 I HA 0.141 4.312 4.170 0.001 0.000 0.280 158 I C -1.065 174.656 176.117 -0.660 0.000 1.061 158 I CA -0.751 60.299 61.300 -0.417 0.000 1.091 158 I CB 1.990 39.762 38.000 -0.381 0.000 1.205 158 I HN 0.339 nan 8.210 nan 0.000 0.459 159 D N 5.859 125.466 120.400 -1.322 0.000 2.382 159 D HA 0.081 4.721 4.640 0.001 0.000 0.259 159 D C 0.757 176.684 176.300 -0.623 0.000 1.224 159 D CA 0.160 53.078 54.000 -1.803 0.000 0.894 159 D CB 1.381 40.792 40.800 -2.315 0.000 1.127 159 D HN 0.360 nan 8.370 nan 0.000 0.487 160 V N 1.686 121.339 119.914 -0.435 0.000 3.214 160 V HA 0.359 4.479 4.120 0.001 0.000 0.330 160 V C 0.284 176.378 176.094 -0.000 0.000 1.403 160 V CA -1.042 61.244 62.300 -0.023 0.000 1.143 160 V CB -1.108 30.709 31.823 -0.010 0.000 1.098 160 V HN 0.279 nan 8.190 nan 0.000 0.463 161 W N 1.585 122.583 121.300 -0.503 0.000 2.181 161 W HA 0.342 5.002 4.660 0.001 0.000 0.335 161 W C 1.571 177.629 176.519 -0.769 0.000 1.310 161 W CA 0.114 57.096 57.345 -0.605 0.000 1.226 161 W CB 0.590 29.477 29.460 -0.955 0.000 1.155 161 W HN 0.237 nan 8.180 nan 0.000 0.565 162 E N 0.564 120.478 120.200 -0.477 0.000 2.209 162 E HA -0.282 4.068 4.350 0.001 0.000 0.196 162 E C 1.838 178.028 176.600 -0.683 0.000 0.993 162 E CA 1.502 57.447 56.400 -0.759 0.000 0.819 162 E CB -0.227 29.237 29.700 -0.393 0.000 0.745 162 E HN 0.628 nan 8.360 nan 0.000 0.477 163 H N -1.140 117.725 119.070 -0.342 0.000 2.559 163 H HA 0.216 4.773 4.556 0.001 0.000 0.273 163 H C 1.632 176.662 175.328 -0.497 0.000 1.000 163 H CA 0.629 56.465 56.048 -0.355 0.000 1.195 163 H CB 0.111 29.613 29.762 -0.433 0.000 1.368 163 H HN 0.104 nan 8.280 nan 0.000 0.592 164 A N 0.905 123.409 122.820 -0.527 0.000 2.081 164 A HA 0.008 4.328 4.320 0.001 0.000 0.214 164 A C 1.423 178.802 177.584 -0.343 0.000 1.158 164 A CA 0.648 52.479 52.037 -0.344 0.000 0.724 164 A CB -0.350 18.510 19.000 -0.232 0.000 0.826 164 A HN 0.678 nan 8.150 nan 0.000 0.463 165 Y N -7.108 112.961 120.300 -0.384 0.000 2.449 165 Y HA 0.311 4.861 4.550 0.001 0.000 0.278 165 Y C 1.629 177.504 175.900 -0.042 0.000 1.066 165 Y CA -0.518 57.375 58.100 -0.345 0.000 1.166 165 Y CB -0.318 37.688 38.460 -0.756 0.000 1.346 165 Y HN 0.003 nan 8.280 nan 0.000 0.562 166 Y N 1.972 122.126 120.300 -0.242 0.000 2.102 166 Y HA -0.283 4.267 4.550 0.001 0.000 0.280 166 Y C 2.135 178.041 175.900 0.010 0.000 1.178 166 Y CA 2.585 60.654 58.100 -0.051 0.000 1.146 166 Y CB -0.274 38.079 38.460 -0.179 0.000 0.968 166 Y HN 0.226 nan 8.280 nan 0.000 0.504 167 L N -0.480 120.807 121.223 0.108 0.000 2.191 167 L HA -0.262 4.079 4.340 0.001 0.000 0.212 167 L C 2.437 179.278 176.870 -0.048 0.000 1.103 167 L CA 1.767 56.637 54.840 0.051 0.000 0.769 167 L CB -0.359 41.725 42.059 0.043 0.000 0.908 167 L HN 0.385 nan 8.230 nan 0.000 0.438 168 Q N -1.239 118.503 119.800 -0.096 0.000 2.389 168 Q HA -0.064 4.276 4.340 0.001 0.000 0.201 168 Q C 1.653 177.430 176.000 -0.371 0.000 0.956 168 Q CA 0.513 56.145 55.803 -0.285 0.000 0.871 168 Q CB 0.138 28.612 28.738 -0.440 0.000 0.990 168 Q HN 0.405 nan 8.270 nan 0.000 0.554 169 Y N 0.623 120.916 120.300 -0.012 0.000 2.466 169 Y HA 0.186 4.736 4.550 0.001 0.000 0.272 169 Y C 0.567 176.383 175.900 -0.141 0.000 1.169 169 Y CA -0.005 58.075 58.100 -0.033 0.000 1.285 169 Y CB 0.433 38.907 38.460 0.023 0.000 1.078 169 Y HN 0.074 nan 8.280 nan 0.000 0.523 170 K N 0.094 120.363 120.400 -0.219 0.000 1.844 170 K HA -0.371 3.949 4.320 0.001 0.000 0.160 170 K C 0.912 177.171 176.600 -0.568 0.000 1.448 170 K CA 2.070 57.894 56.287 -0.771 0.000 0.446 170 K CB -1.475 30.762 32.500 -0.438 0.000 0.635 170 K HN 0.538 nan 8.250 nan 0.000 0.848 171 N N 0.088 118.614 118.700 -0.289 0.000 2.494 171 N HA 0.022 4.763 4.740 0.001 0.000 0.182 171 N C 0.036 175.562 175.510 0.027 0.000 1.076 171 N CA 0.681 53.756 53.050 0.042 0.000 0.908 171 N CB 0.124 38.663 38.487 0.086 0.000 0.967 171 N HN 0.152 nan 8.380 nan 0.000 0.449 172 V N 1.393 121.294 119.914 -0.021 0.000 2.149 172 V HA 0.124 4.244 4.120 0.001 0.000 0.245 172 V C 1.668 177.656 176.094 -0.177 0.000 1.349 172 V CA -0.254 62.016 62.300 -0.051 0.000 1.289 172 V CB -0.394 31.428 31.823 -0.001 0.000 1.401 172 V HN 0.346 nan 8.190 nan 0.000 0.501 173 R N 3.990 124.312 120.500 -0.298 0.000 2.105 173 R HA -0.123 4.218 4.340 0.001 0.000 0.239 173 R C -0.576 175.528 176.300 -0.327 0.000 1.135 173 R CA 1.665 57.436 56.100 -0.548 0.000 0.967 173 R CB -0.721 29.309 30.300 -0.451 0.000 0.861 173 R HN 0.485 nan 8.270 nan 0.000 0.442 174 P HA -0.104 nan 4.420 nan 0.000 0.221 174 P C 0.111 177.305 177.300 -0.176 0.000 1.145 174 P CA 1.280 64.284 63.100 -0.160 0.000 0.795 174 P CB 0.030 31.670 31.700 -0.100 0.000 0.775 175 D N -2.452 117.825 120.400 -0.205 0.000 2.213 175 D HA -0.123 4.518 4.640 0.001 0.000 0.205 175 D C 1.692 177.664 176.300 -0.546 0.000 0.961 175 D CA 0.782 54.644 54.000 -0.230 0.000 0.853 175 D CB -0.872 39.885 40.800 -0.071 0.000 0.967 175 D HN 0.191 nan 8.370 nan 0.000 0.496 176 Y N 1.282 121.023 120.300 -0.931 0.000 2.293 176 Y HA -0.057 4.493 4.550 0.001 0.000 0.291 176 Y C 1.813 177.401 175.900 -0.520 0.000 1.137 176 Y CA 1.065 58.511 58.100 -1.089 0.000 1.202 176 Y CB -0.455 37.542 38.460 -0.771 0.000 0.990 176 Y HN -0.090 nan 8.280 nan 0.000 0.537 177 L N -0.005 120.842 121.223 -0.626 0.000 2.109 177 L HA -0.147 4.193 4.340 0.001 0.000 0.207 177 L C 2.613 179.326 176.870 -0.260 0.000 1.086 177 L CA 1.156 55.658 54.840 -0.564 0.000 0.760 177 L CB -0.415 41.452 42.059 -0.321 0.000 0.910 177 L HN 0.054 nan 8.230 nan 0.000 0.437 178 K N -0.095 120.242 120.400 -0.104 0.000 2.026 178 K HA -0.140 4.180 4.320 0.001 0.000 0.208 178 K C 2.077 178.729 176.600 0.086 0.000 1.048 178 K CA 1.519 57.863 56.287 0.095 0.000 0.929 178 K CB -0.186 32.328 32.500 0.022 0.000 0.713 178 K HN 0.287 nan 8.250 nan 0.000 0.439 179 A N 1.085 123.869 122.820 -0.059 0.000 2.066 179 A HA -0.059 4.261 4.320 0.001 0.000 0.218 179 A C 1.926 179.416 177.584 -0.157 0.000 1.157 179 A CA 0.689 52.723 52.037 -0.004 0.000 0.670 179 A CB -0.325 18.798 19.000 0.206 0.000 0.804 179 A HN 0.287 nan 8.150 nan 0.000 0.453 180 I N -1.863 118.509 120.570 -0.331 0.000 2.928 180 I HA -0.155 4.015 4.170 0.001 0.000 0.266 180 I C 1.644 177.485 176.117 -0.460 0.000 1.234 180 I CA 0.523 61.563 61.300 -0.434 0.000 1.483 180 I CB -0.036 37.568 38.000 -0.660 0.000 1.097 180 I HN 0.596 nan 8.210 nan 0.000 0.455 181 W N 0.840 122.033 121.300 -0.180 0.000 2.465 181 W HA -0.083 4.577 4.660 0.001 0.000 0.268 181 W C 1.987 178.460 176.519 -0.077 0.000 1.242 181 W CA 0.734 58.035 57.345 -0.074 0.000 1.248 181 W CB -0.693 28.785 29.460 0.030 0.000 1.118 181 W HN 0.143 nan 8.180 nan 0.000 0.587 182 N N -0.165 118.507 118.700 -0.048 0.000 2.459 182 N HA -0.098 4.643 4.740 0.001 0.000 0.181 182 N C 1.280 176.688 175.510 -0.171 0.000 1.046 182 N CA 1.306 54.240 53.050 -0.194 0.000 0.904 182 N CB -0.030 38.024 38.487 -0.722 0.000 0.964 182 N HN 0.075 nan 8.380 nan 0.000 0.444 183 V N -2.178 117.626 119.914 -0.183 0.000 3.380 183 V HA 0.360 4.480 4.120 0.001 0.000 0.307 183 V C 0.301 176.279 176.094 -0.193 0.000 1.434 183 V CA -0.396 61.815 62.300 -0.148 0.000 1.075 183 V CB -0.346 31.399 31.823 -0.130 0.000 0.954 183 V HN 0.045 nan 8.190 nan 0.000 0.444 184 I N 3.316 123.731 120.570 -0.258 0.000 2.505 184 I HA 0.144 4.314 4.170 0.001 0.000 0.287 184 I C 0.610 176.469 176.117 -0.430 0.000 1.104 184 I CA 0.229 61.257 61.300 -0.455 0.000 1.387 184 I CB 0.361 37.897 38.000 -0.773 0.000 1.404 184 I HN 0.196 nan 8.210 nan 0.000 0.528 185 N N 7.031 125.575 118.700 -0.260 0.000 2.549 185 N HA -0.023 4.717 4.740 0.001 0.000 0.267 185 N C 0.454 175.938 175.510 -0.042 0.000 1.182 185 N CA 0.109 53.110 53.050 -0.082 0.000 1.019 185 N CB 0.134 38.623 38.487 0.003 0.000 1.380 185 N HN 0.486 nan 8.380 nan 0.000 0.505 186 W N 1.355 122.717 121.300 0.102 0.000 2.611 186 W HA -0.059 4.602 4.660 0.001 0.000 0.251 186 W C 1.952 178.520 176.519 0.081 0.000 1.265 186 W CA -0.140 57.268 57.345 0.105 0.000 1.295 186 W CB 0.300 29.821 29.460 0.103 0.000 1.129 186 W HN 0.521 nan 8.180 nan 0.000 0.630 187 E N 0.979 121.331 120.200 0.254 0.000 2.106 187 E HA -0.226 4.124 4.350 0.001 0.000 0.192 187 E C 1.869 178.562 176.600 0.155 0.000 0.984 187 E CA 1.581 58.087 56.400 0.176 0.000 0.806 187 E CB -0.644 29.133 29.700 0.129 0.000 0.750 187 E HN 0.195 nan 8.360 nan 0.000 0.458 188 N N -0.077 118.708 118.700 0.142 0.000 2.135 188 N HA -0.122 4.618 4.740 0.001 0.000 0.186 188 N C 1.751 177.353 175.510 0.153 0.000 1.027 188 N CA 1.747 54.872 53.050 0.125 0.000 0.849 188 N CB 0.070 38.619 38.487 0.103 0.000 1.002 188 N HN 0.157 nan 8.380 nan 0.000 0.425 189 V N 1.091 121.120 119.914 0.190 0.000 2.469 189 V HA -0.173 3.947 4.120 0.001 0.000 0.251 189 V C 2.270 178.517 176.094 0.255 0.000 1.064 189 V CA 1.922 64.369 62.300 0.245 0.000 1.066 189 V CB -0.983 31.051 31.823 0.351 0.000 0.667 189 V HN 0.406 nan 8.190 nan 0.000 0.461 190 T N -0.461 114.238 114.554 0.241 0.000 2.857 190 T HA -0.128 4.223 4.350 0.001 0.000 0.266 190 T C 1.797 176.608 174.700 0.184 0.000 1.048 190 T CA 1.349 63.573 62.100 0.207 0.000 1.139 190 T CB -0.153 68.814 68.868 0.165 0.000 0.874 190 T HN 0.601 nan 8.240 nan 0.000 0.455 191 E N 1.045 121.330 120.200 0.141 0.000 2.106 191 E HA -0.049 4.301 4.350 0.001 0.000 0.192 191 E C 2.508 179.158 176.600 0.083 0.000 0.984 191 E CA 0.702 57.159 56.400 0.095 0.000 0.806 191 E CB -0.061 29.687 29.700 0.080 0.000 0.750 191 E HN 0.375 nan 8.360 nan 0.000 0.458 192 R N -0.234 120.335 120.500 0.115 0.000 2.148 192 R HA -0.148 4.192 4.340 0.001 0.000 0.227 192 R C 2.175 178.530 176.300 0.092 0.000 1.103 192 R CA 1.085 57.246 56.100 0.101 0.000 0.983 192 R CB -0.277 30.104 30.300 0.135 0.000 0.874 192 R HN 0.260 nan 8.270 nan 0.000 0.451 193 Y N 2.201 122.490 120.300 -0.018 0.000 2.153 193 Y HA -0.122 4.429 4.550 0.001 0.000 0.289 193 Y C 2.117 177.894 175.900 -0.205 0.000 1.127 193 Y CA 1.512 59.538 58.100 -0.123 0.000 1.131 193 Y CB -0.166 38.256 38.460 -0.063 0.000 0.995 193 Y HN -0.079 nan 8.280 nan 0.000 0.505 194 M N -0.893 118.621 119.600 -0.143 0.000 2.682 194 M HA 0.263 4.743 4.480 0.001 0.000 0.235 194 M C 1.601 177.797 176.300 -0.174 0.000 1.114 194 M CA 1.116 56.280 55.300 -0.226 0.000 1.053 194 M CB -0.498 32.058 32.600 -0.075 0.000 1.599 194 M HN 0.251 nan 8.290 nan 0.000 0.520 195 A N 1.140 123.874 122.820 -0.142 0.000 1.903 195 A HA -0.011 4.310 4.320 0.001 0.000 0.213 195 A C 1.589 179.098 177.584 -0.127 0.000 1.185 195 A CA 0.893 52.876 52.037 -0.091 0.000 0.628 195 A CB -0.657 18.320 19.000 -0.038 0.000 0.830 195 A HN 0.828 nan 8.150 nan 0.000 0.446 196 C N 1.972 121.151 119.300 -0.200 0.000 2.882 196 C HA 0.435 4.895 4.460 0.001 0.000 0.492 196 C C 0.691 175.493 174.990 -0.312 0.000 1.279 196 C CA -1.203 57.701 59.018 -0.189 0.000 1.551 196 C CB -2.584 25.067 27.740 -0.148 0.000 2.037 196 C HN 0.596 nan 8.230 nan 0.000 0.625 197 K N 0.844 121.099 120.400 -0.240 0.000 2.441 197 K HA -0.112 4.208 4.320 0.001 0.000 0.256 197 K C -0.112 176.342 176.600 -0.243 0.000 1.051 197 K CA 1.236 57.382 56.287 -0.234 0.000 1.154 197 K CB 0.267 32.688 32.500 -0.133 0.000 0.768 197 K HN 0.468 nan 8.250 nan 0.000 0.482 198 K N 0.000 120.220 120.400 -0.300 0.000 2.780 198 K HA 0.000 4.320 4.320 0.001 0.000 0.191 198 K CA 0.000 56.148 56.287 -0.232 0.000 0.838 198 K CB 0.000 32.288 32.500 -0.354 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543