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 3k9s_1_D DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYYLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK 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 0.000 174.576 174.600 -0.039 0.000 1.055 1 S CA 0.000 58.118 58.200 -0.137 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 2 Y N 2.301 122.600 120.300 -0.002 0.000 2.308 2 Y HA 0.509 5.059 4.550 0.000 0.000 0.329 2 Y C 1.206 177.070 175.900 -0.060 0.000 1.111 2 Y CA -0.668 57.416 58.100 -0.026 0.000 1.179 2 Y CB 1.360 39.704 38.460 -0.194 0.000 1.201 2 Y HN 0.492 nan 8.280 nan 0.000 0.483 3 T N 4.717 119.377 114.554 0.177 0.000 2.795 3 T HA 0.292 4.642 4.350 0.000 0.000 0.282 3 T C -0.508 174.232 174.700 0.067 0.000 0.980 3 T CA -0.668 61.484 62.100 0.087 0.000 1.012 3 T CB 0.759 69.685 68.868 0.096 0.000 0.936 3 T HN 0.424 nan 8.240 nan 0.000 0.457 4 L N 7.492 128.699 121.223 -0.027 0.000 2.500 4 L HA 0.293 4.633 4.340 0.000 0.000 0.272 4 L C -1.897 174.996 176.870 0.037 0.000 1.149 4 L CA -1.090 53.692 54.840 -0.097 0.000 0.897 4 L CB -0.038 41.889 42.059 -0.220 0.000 1.178 4 L HN 0.367 nan 8.230 nan 0.000 0.473 5 P HA 0.172 nan 4.420 nan 0.000 0.275 5 P C -0.734 176.699 177.300 0.222 0.000 1.228 5 P CA -0.429 62.787 63.100 0.194 0.000 0.786 5 P CB 0.886 32.751 31.700 0.275 0.000 0.927 6 S N 1.242 117.005 115.700 0.105 0.000 2.585 6 S HA 0.188 4.658 4.470 0.000 0.000 0.273 6 S C 0.777 175.257 174.600 -0.199 0.000 1.339 6 S CA -0.591 57.607 58.200 -0.003 0.000 1.028 6 S CB 0.007 63.175 63.200 -0.054 0.000 0.906 6 S HN 0.305 nan 8.310 nan 0.000 0.528 7 L N 2.520 123.408 121.223 -0.558 0.000 2.483 7 L HA 0.123 4.463 4.340 0.000 0.000 0.275 7 L C -1.443 175.075 176.870 -0.586 0.000 1.220 7 L CA -1.245 53.157 54.840 -0.730 0.000 0.833 7 L CB -0.025 41.504 42.059 -0.882 0.000 1.102 7 L HN 0.505 nan 8.230 nan 0.000 0.490 8 P HA 0.065 nan 4.420 nan 0.000 0.255 8 P C -1.408 175.618 177.300 -0.457 0.000 1.301 8 P CA 0.480 63.264 63.100 -0.527 0.000 0.817 8 P CB 0.053 31.533 31.700 -0.366 0.000 1.259 9 Y N -3.997 116.240 120.300 -0.105 0.000 2.741 9 Y HA 0.680 5.230 4.550 0.000 0.000 0.339 9 Y C -0.431 175.361 175.900 -0.181 0.000 1.226 9 Y CA -2.884 55.155 58.100 -0.102 0.000 1.072 9 Y CB -0.077 38.354 38.460 -0.050 0.000 1.331 9 Y HN -0.187 nan 8.280 nan 0.000 0.453 10 A N 0.146 123.013 122.820 0.078 0.000 2.406 10 A HA 0.301 4.621 4.320 0.000 0.000 0.243 10 A C -0.045 177.577 177.584 0.064 0.000 1.082 10 A CA -0.202 51.790 52.037 -0.074 0.000 0.786 10 A CB -0.291 18.685 19.000 -0.039 0.000 1.029 10 A HN 0.783 nan 8.150 nan 0.000 0.495 11 Y N 0.378 120.725 120.300 0.079 0.000 2.384 11 Y HA -0.140 4.411 4.550 0.000 0.000 0.289 11 Y C 1.675 177.622 175.900 0.078 0.000 1.152 11 Y CA 1.680 59.828 58.100 0.081 0.000 1.258 11 Y CB -0.297 38.193 38.460 0.051 0.000 0.979 11 Y HN 0.758 nan 8.280 nan 0.000 0.549 12 D N -1.508 119.001 120.400 0.182 0.000 2.368 12 D HA 0.200 4.840 4.640 0.000 0.000 0.218 12 D C 1.562 177.885 176.300 0.038 0.000 1.112 12 D CA 0.517 54.582 54.000 0.108 0.000 0.834 12 D CB -0.409 40.442 40.800 0.084 0.000 0.953 12 D HN 0.136 nan 8.370 nan 0.000 0.505 13 A N 0.232 123.051 122.820 -0.002 0.000 2.209 13 A HA 0.139 4.459 4.320 0.000 0.000 0.212 13 A C 1.864 179.344 177.584 -0.174 0.000 1.158 13 A CA 0.382 52.365 52.037 -0.091 0.000 0.742 13 A CB -0.404 18.533 19.000 -0.104 0.000 0.790 13 A HN 0.345 nan 8.150 nan 0.000 0.472 14 L N -0.524 120.616 121.223 -0.139 0.000 2.693 14 L HA 0.153 4.494 4.340 0.000 0.000 0.235 14 L C 0.107 176.996 176.870 0.032 0.000 1.127 14 L CA -0.292 54.492 54.840 -0.094 0.000 0.914 14 L CB 0.007 42.007 42.059 -0.098 0.000 1.193 14 L HN 0.219 nan 8.230 nan 0.000 0.502 15 E N 2.042 122.252 120.200 0.015 0.000 2.404 15 E HA 0.059 4.409 4.350 0.000 0.000 0.261 15 E C -1.624 174.878 176.600 -0.163 0.000 1.074 15 E CA -1.283 55.101 56.400 -0.026 0.000 0.917 15 E CB 0.672 30.366 29.700 -0.009 0.000 0.965 15 E HN -0.022 nan 8.360 nan 0.000 0.433 16 P HA 0.044 nan 4.420 nan 0.000 0.256 16 P C 0.412 177.586 177.300 -0.209 0.000 1.384 16 P CA 0.542 63.488 63.100 -0.257 0.000 0.879 16 P CB 0.240 31.784 31.700 -0.260 0.000 1.403 17 H N -0.679 118.440 119.070 0.082 0.000 2.316 17 H HA 0.161 4.717 4.556 0.000 0.000 0.314 17 H C 0.410 175.998 175.328 0.434 0.000 1.057 17 H CA 0.573 56.705 56.048 0.140 0.000 1.402 17 H CB -0.394 29.320 29.762 -0.080 0.000 1.443 17 H HN 0.075 nan 8.280 nan 0.000 0.559 18 F N 3.250 123.402 119.950 0.337 0.000 2.421 18 F HA 0.163 4.690 4.527 0.000 0.000 0.337 18 F C 0.606 176.546 175.800 0.233 0.000 1.105 18 F CA -2.088 56.129 58.000 0.362 0.000 1.049 18 F CB 0.826 40.041 39.000 0.359 0.000 1.139 18 F HN 0.124 nan 8.300 nan 0.000 0.479 19 D N 2.742 123.376 120.400 0.391 0.000 2.345 19 D HA 0.054 4.694 4.640 0.000 0.000 0.247 19 D C 0.688 177.107 176.300 0.197 0.000 1.108 19 D CA -0.336 53.789 54.000 0.209 0.000 0.894 19 D CB 1.419 42.290 40.800 0.118 0.000 1.203 19 D HN 0.722 nan 8.370 nan 0.000 0.430 20 K N 1.593 122.081 120.400 0.145 0.000 2.148 20 K HA -0.244 4.076 4.320 0.000 0.000 0.204 20 K C 1.828 178.475 176.600 0.078 0.000 1.050 20 K CA 0.728 57.103 56.287 0.147 0.000 0.942 20 K CB -0.138 32.447 32.500 0.142 0.000 0.724 20 K HN 0.522 nan 8.250 nan 0.000 0.446 21 Q N 1.166 120.996 119.800 0.052 0.000 2.030 21 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 21 Q C 1.691 177.702 176.000 0.019 0.000 0.986 21 Q CA 2.521 58.329 55.803 0.007 0.000 0.843 21 Q CB -0.217 28.529 28.738 0.013 0.000 0.904 21 Q HN 0.413 nan 8.270 nan 0.000 0.420 22 T N 1.093 115.697 114.554 0.084 0.000 2.746 22 T HA -0.153 4.197 4.350 0.000 0.000 0.267 22 T C 1.813 176.639 174.700 0.209 0.000 1.039 22 T CA 1.464 63.643 62.100 0.133 0.000 1.142 22 T CB -0.114 68.843 68.868 0.147 0.000 0.866 22 T HN 0.276 nan 8.240 nan 0.000 0.444 23 M N 1.065 120.798 119.600 0.221 0.000 2.149 23 M HA -0.097 4.383 4.480 0.000 0.000 0.261 23 M C 2.278 178.604 176.300 0.043 0.000 1.064 23 M CA 1.480 56.935 55.300 0.258 0.000 1.102 23 M CB -1.064 31.719 32.600 0.305 0.000 1.369 23 M HN 0.420 nan 8.290 nan 0.000 0.408 24 E N 0.496 120.539 120.200 -0.261 0.000 2.046 24 E HA -0.136 4.214 4.350 0.000 0.000 0.190 24 E C 2.034 178.504 176.600 -0.217 0.000 0.982 24 E CA 1.001 56.973 56.400 -0.713 0.000 0.800 24 E CB 0.004 29.081 29.700 -1.039 0.000 0.756 24 E HN 0.477 nan 8.360 nan 0.000 0.449 25 I N 0.325 120.860 120.570 -0.058 0.000 2.179 25 I HA -0.268 3.902 4.170 0.000 0.000 0.242 25 I C 2.612 178.870 176.117 0.236 0.000 1.088 25 I CA 1.511 62.842 61.300 0.051 0.000 1.357 25 I CB -0.574 37.467 38.000 0.070 0.000 1.051 25 I HN 0.291 nan 8.210 nan 0.000 0.409 26 H N -0.244 118.955 119.070 0.215 0.000 2.319 26 H HA -0.285 4.272 4.556 0.000 0.000 0.297 26 H C 2.454 178.035 175.328 0.421 0.000 1.097 26 H CA 1.993 58.252 56.048 0.351 0.000 1.285 26 H CB 0.055 30.124 29.762 0.511 0.000 1.368 26 H HN 0.404 nan 8.280 nan 0.000 0.495 27 H N -0.529 118.681 119.070 0.234 0.000 2.317 27 H HA -0.080 4.476 4.556 0.000 0.000 0.304 27 H C 2.215 177.589 175.328 0.078 0.000 1.067 27 H CA 1.816 57.913 56.048 0.082 0.000 1.352 27 H CB 0.113 29.698 29.762 -0.295 0.000 1.398 27 H HN 0.510 nan 8.280 nan 0.000 0.510 28 T N -1.537 113.020 114.554 0.006 0.000 3.067 28 T HA 0.053 4.403 4.350 0.000 0.000 0.261 28 T C 1.549 176.180 174.700 -0.114 0.000 1.110 28 T CA 0.258 62.304 62.100 -0.090 0.000 1.113 28 T CB 0.312 69.177 68.868 -0.006 0.000 0.917 28 T HN 0.111 nan 8.240 nan 0.000 0.499 29 K N 0.374 120.716 120.400 -0.098 0.000 2.267 29 K HA 0.254 4.574 4.320 0.000 0.000 0.213 29 K C 2.326 178.751 176.600 -0.292 0.000 1.060 29 K CA 0.633 56.794 56.287 -0.210 0.000 0.935 29 K CB -0.729 31.608 32.500 -0.272 0.000 1.096 29 K HN 0.377 nan 8.250 nan 0.000 0.468 30 H N 0.531 119.481 119.070 -0.200 0.000 2.270 30 H HA -0.100 4.456 4.556 0.000 0.000 0.299 30 H C 2.214 177.274 175.328 -0.447 0.000 1.077 30 H CA 1.831 57.635 56.048 -0.407 0.000 1.294 30 H CB -0.238 29.268 29.762 -0.426 0.000 1.371 30 H HN 0.427 nan 8.280 nan 0.000 0.491 31 H N 0.486 119.489 119.070 -0.112 0.000 2.389 31 H HA -0.151 4.405 4.556 0.000 0.000 0.299 31 H C 2.533 177.845 175.328 -0.027 0.000 1.081 31 H CA 1.086 57.154 56.048 0.033 0.000 1.345 31 H CB 0.415 30.358 29.762 0.301 0.000 1.393 31 H HN 0.186 nan 8.280 nan 0.000 0.520 32 Q N 0.420 120.162 119.800 -0.097 0.000 2.112 32 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 32 Q C 2.160 178.087 176.000 -0.122 0.000 0.987 32 Q CA 2.538 58.243 55.803 -0.164 0.000 0.858 32 Q CB -0.461 28.167 28.738 -0.183 0.000 0.905 32 Q HN 0.362 nan 8.270 nan 0.000 0.420 33 T N -0.129 114.309 114.554 -0.194 0.000 2.821 33 T HA -0.115 4.235 4.350 0.000 0.000 0.267 33 T C 1.095 175.732 174.700 -0.106 0.000 1.046 33 T CA 1.349 63.328 62.100 -0.201 0.000 1.139 33 T CB -0.390 68.295 68.868 -0.305 0.000 0.871 33 T HN 0.342 nan 8.240 nan 0.000 0.454 34 Y N 1.103 121.433 120.300 0.051 0.000 2.181 34 Y HA -0.072 4.478 4.550 0.000 0.000 0.288 34 Y C 2.582 178.542 175.900 0.100 0.000 1.146 34 Y CA -0.137 58.025 58.100 0.102 0.000 1.164 34 Y CB -1.264 37.293 38.460 0.162 0.000 0.982 34 Y HN 0.008 nan 8.280 nan 0.000 0.515 35 V N 0.600 120.637 119.914 0.206 0.000 2.287 35 V HA -0.314 3.806 4.120 0.000 0.000 0.248 35 V C 2.065 178.190 176.094 0.051 0.000 1.053 35 V CA 2.090 64.411 62.300 0.036 0.000 1.027 35 V CB -0.631 31.119 31.823 -0.122 0.000 0.646 35 V HN 0.433 nan 8.190 nan 0.000 0.447 36 N N 0.742 119.453 118.700 0.018 0.000 2.084 36 N HA -0.138 4.602 4.740 0.000 0.000 0.190 36 N C 1.676 177.204 175.510 0.031 0.000 1.030 36 N CA 1.520 54.573 53.050 0.004 0.000 0.849 36 N CB -0.606 37.866 38.487 -0.025 0.000 1.012 36 N HN 0.459 nan 8.380 nan 0.000 0.423 37 N N 0.884 119.620 118.700 0.060 0.000 2.188 37 N HA -0.004 4.736 4.740 0.000 0.000 0.184 37 N C 1.598 177.166 175.510 0.096 0.000 1.018 37 N CA 0.933 54.028 53.050 0.075 0.000 0.858 37 N CB -0.334 38.210 38.487 0.096 0.000 0.989 37 N HN 0.229 nan 8.380 nan 0.000 0.426 38 A N 1.419 124.327 122.820 0.146 0.000 1.873 38 A HA -0.105 4.215 4.320 0.000 0.000 0.215 38 A C 2.056 179.675 177.584 0.058 0.000 1.186 38 A CA 1.258 53.396 52.037 0.168 0.000 0.616 38 A CB -0.453 18.762 19.000 0.358 0.000 0.823 38 A HN 0.195 nan 8.150 nan 0.000 0.442 39 N N 0.476 119.193 118.700 0.028 0.000 2.166 39 N HA -0.102 4.638 4.740 0.000 0.000 0.186 39 N C 1.868 177.354 175.510 -0.039 0.000 1.019 39 N CA 1.516 54.529 53.050 -0.062 0.000 0.856 39 N CB -0.565 37.895 38.487 -0.046 0.000 0.993 39 N HN 0.464 nan 8.380 nan 0.000 0.426 40 A N 0.819 123.635 122.820 -0.006 0.000 1.902 40 A HA 0.002 4.322 4.320 0.000 0.000 0.217 40 A C 2.291 179.876 177.584 0.001 0.000 1.181 40 A CA 1.937 53.973 52.037 -0.002 0.000 0.623 40 A CB -0.758 18.247 19.000 0.008 0.000 0.818 40 A HN 0.316 nan 8.150 nan 0.000 0.443 41 A N -0.822 122.005 122.820 0.011 0.000 2.014 41 A HA 0.159 4.479 4.320 0.000 0.000 0.218 41 A C 1.953 179.538 177.584 0.001 0.000 1.163 41 A CA 1.114 53.159 52.037 0.013 0.000 0.652 41 A CB -0.398 18.620 19.000 0.029 0.000 0.808 41 A HN 0.454 nan 8.150 nan 0.000 0.449 42 L N -0.806 120.402 121.223 -0.025 0.000 2.558 42 L HA -0.012 4.328 4.340 0.000 0.000 0.225 42 L C 2.228 179.085 176.870 -0.022 0.000 1.128 42 L CA 0.741 55.560 54.840 -0.036 0.000 0.868 42 L CB -0.208 41.773 42.059 -0.129 0.000 1.006 42 L HN 0.598 nan 8.230 nan 0.000 0.454 43 E N 0.899 121.087 120.200 -0.021 0.000 2.097 43 E HA -0.287 4.063 4.350 0.000 0.000 0.196 43 E C 1.985 178.586 176.600 0.002 0.000 1.000 43 E CA 1.889 58.281 56.400 -0.015 0.000 0.804 43 E CB 0.084 29.777 29.700 -0.011 0.000 0.740 43 E HN 0.463 nan 8.360 nan 0.000 0.454 44 S N -0.521 115.188 115.700 0.015 0.000 2.593 44 S HA 0.097 4.567 4.470 0.000 0.000 0.217 44 S C 0.770 175.400 174.600 0.049 0.000 0.966 44 S CA -0.208 58.007 58.200 0.026 0.000 0.914 44 S CB 0.108 63.325 63.200 0.027 0.000 0.776 44 S HN 0.233 nan 8.310 nan 0.000 0.523 45 L N 1.857 123.119 121.223 0.064 0.000 2.679 45 L HA 0.394 4.734 4.340 0.000 0.000 0.238 45 L C -1.942 174.979 176.870 0.085 0.000 1.330 45 L CA -1.689 53.228 54.840 0.128 0.000 0.935 45 L CB 1.353 43.556 42.059 0.241 0.000 1.243 45 L HN 0.020 nan 8.230 nan 0.000 0.484 46 P HA -0.188 nan 4.420 nan 0.000 0.220 46 P C 1.129 178.413 177.300 -0.027 0.000 1.148 46 P CA 1.192 64.289 63.100 -0.004 0.000 0.803 46 P CB 0.344 32.035 31.700 -0.015 0.000 0.782 47 E N -0.531 119.621 120.200 -0.080 0.000 2.072 47 E HA -0.175 4.175 4.350 0.000 0.000 0.191 47 E C 1.671 178.156 176.600 -0.192 0.000 0.985 47 E CA 0.985 57.277 56.400 -0.180 0.000 0.801 47 E CB -1.193 28.330 29.700 -0.294 0.000 0.750 47 E HN 0.111 nan 8.360 nan 0.000 0.452 48 F N 1.652 121.603 119.950 0.001 0.000 2.234 48 F HA 0.099 4.627 4.527 0.000 0.000 0.299 48 F C 2.579 178.379 175.800 0.000 0.000 1.087 48 F CA 0.937 58.944 58.000 0.012 0.000 1.340 48 F CB -0.467 38.542 39.000 0.015 0.000 1.031 48 F HN 0.146 nan 8.300 nan 0.000 0.500 49 A N -0.448 122.444 122.820 0.119 0.000 2.067 49 A HA -0.197 4.123 4.320 0.000 0.000 0.219 49 A C 2.039 179.627 177.584 0.007 0.000 1.158 49 A CA 1.535 53.563 52.037 -0.016 0.000 0.661 49 A CB -1.096 17.855 19.000 -0.081 0.000 0.801 49 A HN 0.504 nan 8.150 nan 0.000 0.452 50 N N -0.891 117.829 118.700 0.034 0.000 2.309 50 N HA -0.075 4.666 4.740 0.000 0.000 0.182 50 N C -0.403 175.159 175.510 0.086 0.000 1.018 50 N CA 0.111 53.185 53.050 0.040 0.000 0.876 50 N CB -0.150 38.342 38.487 0.008 0.000 0.972 50 N HN 0.270 nan 8.380 nan 0.000 0.434 51 L N 1.355 122.653 121.223 0.125 0.000 2.418 51 L HA 0.344 4.684 4.340 0.000 0.000 0.265 51 L C -1.961 175.035 176.870 0.211 0.000 1.143 51 L CA -1.883 53.046 54.840 0.149 0.000 0.809 51 L CB -0.388 41.773 42.059 0.169 0.000 1.124 51 L HN -0.040 nan 8.230 nan 0.000 0.456 52 P HA -0.002 nan 4.420 nan 0.000 0.269 52 P C 0.973 178.375 177.300 0.170 0.000 1.209 52 P CA -0.165 63.034 63.100 0.166 0.000 0.776 52 P CB 0.684 32.442 31.700 0.096 0.000 0.876 53 V N 2.485 122.466 119.914 0.112 0.000 2.469 53 V HA -0.270 3.850 4.120 0.000 0.000 0.251 53 V C 1.594 177.688 176.094 0.001 0.000 1.064 53 V CA 2.148 64.460 62.300 0.019 0.000 1.066 53 V CB -0.866 30.739 31.823 -0.364 0.000 0.667 53 V HN 0.490 nan 8.190 nan 0.000 0.461 54 E N -0.016 120.168 120.200 -0.027 0.000 2.204 54 E HA -0.186 4.164 4.350 0.000 0.000 0.194 54 E C 2.106 178.714 176.600 0.013 0.000 0.989 54 E CA 1.337 57.719 56.400 -0.030 0.000 0.824 54 E CB -0.161 29.526 29.700 -0.022 0.000 0.756 54 E HN 0.822 nan 8.360 nan 0.000 0.477 55 E N 0.204 120.434 120.200 0.050 0.000 2.076 55 E HA -0.141 4.210 4.350 0.000 0.000 0.190 55 E C 1.893 178.545 176.600 0.087 0.000 0.979 55 E CA 0.387 56.826 56.400 0.065 0.000 0.807 55 E CB 0.008 29.755 29.700 0.078 0.000 0.761 55 E HN 0.177 nan 8.360 nan 0.000 0.454 56 L N 1.945 123.242 121.223 0.125 0.000 2.042 56 L HA -0.164 4.176 4.340 0.000 0.000 0.210 56 L C 2.205 179.112 176.870 0.062 0.000 1.076 56 L CA 1.771 56.695 54.840 0.140 0.000 0.749 56 L CB -0.594 41.587 42.059 0.204 0.000 0.893 56 L HN 0.428 nan 8.230 nan 0.000 0.432 57 I N -3.123 117.467 120.570 0.034 0.000 3.334 57 I HA -0.053 4.117 4.170 0.000 0.000 0.282 57 I C 1.677 177.784 176.117 -0.016 0.000 1.313 57 I CA 1.140 62.435 61.300 -0.007 0.000 1.396 57 I CB -1.134 36.841 38.000 -0.042 0.000 1.054 57 I HN 0.408 nan 8.210 nan 0.000 0.495 58 T N -2.523 112.034 114.554 0.005 0.000 3.060 58 T HA 0.212 4.562 4.350 0.000 0.000 0.249 58 T C 1.141 175.852 174.700 0.018 0.000 1.079 58 T CA -0.036 62.066 62.100 0.004 0.000 1.013 58 T CB -0.090 68.784 68.868 0.011 0.000 0.975 58 T HN 0.394 nan 8.240 nan 0.000 0.518 59 K N 0.581 120.999 120.400 0.030 0.000 2.758 59 K HA 0.472 4.792 4.320 0.000 0.000 0.208 59 K C 0.952 177.542 176.600 -0.018 0.000 1.091 59 K CA -0.188 56.128 56.287 0.048 0.000 1.059 59 K CB 0.245 32.832 32.500 0.144 0.000 0.801 59 K HN 0.216 nan 8.250 nan 0.000 0.470 60 L N 0.465 121.664 121.223 -0.041 0.000 2.127 60 L HA -0.220 4.121 4.340 0.000 0.000 0.211 60 L C 1.206 178.031 176.870 -0.074 0.000 1.089 60 L CA 1.180 55.972 54.840 -0.080 0.000 0.757 60 L CB -0.161 41.869 42.059 -0.049 0.000 0.899 60 L HN 0.237 nan 8.230 nan 0.000 0.434 61 D N -0.366 120.016 120.400 -0.029 0.000 2.264 61 D HA -0.162 4.478 4.640 0.000 0.000 0.208 61 D C 2.186 178.486 176.300 -0.001 0.000 0.966 61 D CA 0.835 54.828 54.000 -0.012 0.000 0.864 61 D CB -0.040 40.764 40.800 0.006 0.000 0.933 61 D HN 0.409 nan 8.370 nan 0.000 0.499 62 Q N -0.366 119.441 119.800 0.012 0.000 2.436 62 Q HA 0.058 4.398 4.340 0.000 0.000 0.209 62 Q C 0.469 176.490 176.000 0.035 0.000 0.965 62 Q CA 0.169 56.032 55.803 0.099 0.000 0.910 62 Q CB 0.369 29.275 28.738 0.280 0.000 0.980 62 Q HN 0.305 nan 8.270 nan 0.000 0.491 63 L N 1.565 122.678 121.223 -0.184 0.000 2.436 63 L HA 0.195 4.535 4.340 0.000 0.000 0.265 63 L C -2.037 174.786 176.870 -0.078 0.000 1.168 63 L CA -2.097 52.572 54.840 -0.286 0.000 0.815 63 L CB 0.097 41.943 42.059 -0.355 0.000 1.109 63 L HN -0.126 nan 8.230 nan 0.000 0.462 64 P HA -0.004 nan 4.420 nan 0.000 0.269 64 P C -0.064 177.228 177.300 -0.013 0.000 1.215 64 P CA -0.065 63.038 63.100 0.005 0.000 0.780 64 P CB 0.714 32.429 31.700 0.024 0.000 0.898 65 A N 2.602 125.423 122.820 0.000 0.000 1.972 65 A HA -0.194 4.126 4.320 0.000 0.000 0.219 65 A C 1.573 179.155 177.584 -0.002 0.000 1.169 65 A CA 2.041 54.077 52.037 -0.002 0.000 0.635 65 A CB -1.150 17.853 19.000 0.006 0.000 0.810 65 A HN 0.672 nan 8.150 nan 0.000 0.446 66 D N -1.265 119.136 120.400 0.002 0.000 2.349 66 D HA -0.028 4.612 4.640 0.000 0.000 0.224 66 D C 1.134 177.436 176.300 0.002 0.000 1.029 66 D CA 0.544 54.547 54.000 0.005 0.000 0.879 66 D CB -0.054 40.752 40.800 0.010 0.000 0.906 66 D HN 0.314 nan 8.370 nan 0.000 0.528 67 K N 0.307 120.700 120.400 -0.012 0.000 2.360 67 K HA 0.153 4.473 4.320 0.000 0.000 0.196 67 K C 1.678 178.260 176.600 -0.030 0.000 1.049 67 K CA -0.137 56.137 56.287 -0.021 0.000 1.049 67 K CB 0.792 33.265 32.500 -0.045 0.000 0.881 67 K HN 0.115 nan 8.250 nan 0.000 0.542 68 K N 0.769 121.150 120.400 -0.031 0.000 2.002 68 K HA -0.081 4.239 4.320 0.000 0.000 0.209 68 K C 1.986 178.582 176.600 -0.007 0.000 1.048 68 K CA 1.810 58.076 56.287 -0.035 0.000 0.930 68 K CB -0.107 32.377 32.500 -0.027 0.000 0.714 68 K HN -0.011 nan 8.250 nan 0.000 0.438 69 T N 1.141 115.702 114.554 0.011 0.000 2.737 69 T HA -0.122 4.228 4.350 0.000 0.000 0.265 69 T C 1.914 176.644 174.700 0.049 0.000 1.038 69 T CA 1.215 63.334 62.100 0.032 0.000 1.144 69 T CB -0.301 68.590 68.868 0.038 0.000 0.866 69 T HN 0.048 nan 8.240 nan 0.000 0.434 70 V N 1.141 121.082 119.914 0.046 0.000 2.332 70 V HA -0.113 4.007 4.120 0.000 0.000 0.248 70 V C 2.224 178.364 176.094 0.075 0.000 1.055 70 V CA 1.654 63.994 62.300 0.066 0.000 1.038 70 V CB -0.464 31.392 31.823 0.054 0.000 0.651 70 V HN 0.472 nan 8.190 nan 0.000 0.450 71 L N -0.335 120.917 121.223 0.048 0.000 2.131 71 L HA -0.059 4.281 4.340 0.000 0.000 0.206 71 L C 2.726 179.629 176.870 0.056 0.000 1.087 71 L CA 1.736 56.611 54.840 0.058 0.000 0.767 71 L CB -0.605 41.463 42.059 0.015 0.000 0.917 71 L HN 0.331 nan 8.230 nan 0.000 0.441 72 R N 0.508 121.028 120.500 0.035 0.000 2.094 72 R HA -0.208 4.132 4.340 0.000 0.000 0.239 72 R C 2.054 178.384 176.300 0.051 0.000 1.137 72 R CA 2.108 58.227 56.100 0.031 0.000 0.943 72 R CB -0.161 30.157 30.300 0.029 0.000 0.850 72 R HN 0.361 nan 8.270 nan 0.000 0.433 73 N N 0.469 119.218 118.700 0.083 0.000 2.106 73 N HA -0.122 4.618 4.740 0.000 0.000 0.188 73 N C 1.292 176.855 175.510 0.088 0.000 1.029 73 N CA 1.506 54.626 53.050 0.117 0.000 0.848 73 N CB -0.408 38.180 38.487 0.169 0.000 1.007 73 N HN 0.387 nan 8.380 nan 0.000 0.423 74 N N 0.352 119.132 118.700 0.133 0.000 2.387 74 N HA 0.097 4.837 4.740 0.000 0.000 0.176 74 N C 1.569 177.177 175.510 0.163 0.000 1.022 74 N CA 0.607 53.773 53.050 0.193 0.000 0.883 74 N CB 0.056 38.694 38.487 0.251 0.000 1.019 74 N HN 0.144 nan 8.380 nan 0.000 0.435 75 A N 1.177 124.091 122.820 0.156 0.000 1.930 75 A HA 0.058 4.378 4.320 0.000 0.000 0.217 75 A C 2.313 179.904 177.584 0.012 0.000 1.175 75 A CA 1.739 53.866 52.037 0.150 0.000 0.627 75 A CB -1.092 18.022 19.000 0.190 0.000 0.815 75 A HN 0.319 nan 8.150 nan 0.000 0.443 76 G N -0.223 108.560 108.800 -0.029 0.000 2.459 76 G HA2 -0.048 3.912 3.960 0.000 0.000 0.217 76 G HA3 -0.048 3.912 3.960 0.000 0.000 0.217 76 G C 1.572 176.347 174.900 -0.208 0.000 1.183 76 G CA 1.323 46.356 45.100 -0.112 0.000 0.776 76 G HN 0.704 nan 8.290 nan 0.000 0.552 77 G N -0.055 108.566 108.800 -0.299 0.000 2.440 77 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 77 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 77 G C 1.631 176.404 174.900 -0.211 0.000 1.154 77 G CA 1.524 46.258 45.100 -0.611 0.000 0.767 77 G HN 0.580 nan 8.290 nan 0.000 0.552 78 H N 1.289 120.282 119.070 -0.128 0.000 2.321 78 H HA 0.155 4.712 4.556 0.000 0.000 0.300 78 H C 2.654 177.927 175.328 -0.093 0.000 1.087 78 H CA 1.871 57.937 56.048 0.030 0.000 1.319 78 H CB -0.510 29.272 29.762 0.034 0.000 1.379 78 H HN 0.261 nan 8.280 nan 0.000 0.501 79 A N 0.617 123.240 122.820 -0.327 0.000 1.902 79 A HA -0.200 4.120 4.320 0.000 0.000 0.217 79 A C 2.264 179.627 177.584 -0.368 0.000 1.181 79 A CA 1.697 53.507 52.037 -0.379 0.000 0.623 79 A CB -0.431 18.400 19.000 -0.282 0.000 0.818 79 A HN 0.548 nan 8.150 nan 0.000 0.443 80 N N -0.363 118.073 118.700 -0.440 0.000 2.106 80 N HA -0.126 4.614 4.740 0.000 0.000 0.188 80 N C 1.530 176.611 175.510 -0.714 0.000 1.029 80 N CA 1.842 54.464 53.050 -0.714 0.000 0.848 80 N CB -0.726 37.054 38.487 -1.179 0.000 1.007 80 N HN 0.720 nan 8.380 nan 0.000 0.423 81 H N 0.066 118.808 119.070 -0.546 0.000 2.389 81 H HA 0.134 4.690 4.556 0.000 0.000 0.299 81 H C 2.158 177.029 175.328 -0.762 0.000 1.081 81 H CA 1.354 56.963 56.048 -0.731 0.000 1.345 81 H CB -0.098 29.114 29.762 -0.918 0.000 1.393 81 H HN 0.099 nan 8.280 nan 0.000 0.520 82 S N 0.312 115.847 115.700 -0.274 0.000 2.359 82 S HA -0.165 4.305 4.470 0.000 0.000 0.224 82 S C 2.171 176.763 174.600 -0.012 0.000 1.035 82 S CA 1.203 59.422 58.200 0.033 0.000 1.018 82 S CB -0.399 62.765 63.200 -0.060 0.000 0.876 82 S HN 0.334 nan 8.310 nan 0.000 0.448 83 L N 0.181 121.343 121.223 -0.102 0.000 2.017 83 L HA -0.116 4.224 4.340 0.000 0.000 0.208 83 L C 2.216 179.123 176.870 0.061 0.000 1.073 83 L CA 1.529 56.356 54.840 -0.021 0.000 0.745 83 L CB -0.361 41.668 42.059 -0.050 0.000 0.894 83 L HN 0.248 nan 8.230 nan 0.000 0.432 84 F N 0.202 120.019 119.950 -0.222 0.000 2.065 84 F HA -0.288 4.239 4.527 0.000 0.000 0.298 84 F C 1.949 177.782 175.800 0.054 0.000 1.112 84 F CA 1.828 59.743 58.000 -0.142 0.000 1.212 84 F CB -0.933 37.874 39.000 -0.321 0.000 0.975 84 F HN 0.165 nan 8.300 nan 0.000 0.476 85 W N 0.381 121.792 121.300 0.184 0.000 2.358 85 W HA -0.174 4.486 4.660 0.000 0.000 0.303 85 W C 2.230 178.790 176.519 0.068 0.000 1.208 85 W CA 0.614 58.011 57.345 0.085 0.000 1.274 85 W CB -0.464 29.045 29.460 0.082 0.000 1.138 85 W HN -0.216 nan 8.180 nan 0.000 0.515 86 K N 0.017 120.571 120.400 0.255 0.000 2.366 86 K HA 0.043 4.363 4.320 0.000 0.000 0.198 86 K C 1.851 178.532 176.600 0.134 0.000 1.044 86 K CA 1.112 57.499 56.287 0.167 0.000 0.973 86 K CB -0.473 32.102 32.500 0.126 0.000 0.767 86 K HN 0.262 nan 8.250 nan 0.000 0.475 87 G N 0.567 109.437 108.800 0.117 0.000 3.284 87 G HA2 0.193 4.153 3.960 0.000 0.000 0.236 87 G HA3 0.193 4.153 3.960 0.000 0.000 0.236 87 G C 0.178 175.071 174.900 -0.012 0.000 1.158 87 G CA -0.207 44.930 45.100 0.063 0.000 0.774 87 G HN 0.031 nan 8.290 nan 0.000 0.545 88 L N 0.339 121.580 121.223 0.029 0.000 2.356 88 L HA 0.672 5.013 4.340 0.000 0.000 0.277 88 L C -0.326 176.539 176.870 -0.007 0.000 0.996 88 L CA -0.757 54.049 54.840 -0.058 0.000 0.822 88 L CB 2.394 44.424 42.059 -0.048 0.000 1.256 88 L HN -0.069 nan 8.230 nan 0.000 0.413 89 K N 2.718 123.032 120.400 -0.144 0.000 2.598 89 K HA 0.413 4.733 4.320 0.000 0.000 0.271 89 K C -1.595 174.909 176.600 -0.160 0.000 0.947 89 K CA -0.836 55.386 56.287 -0.107 0.000 0.854 89 K CB 2.457 34.953 32.500 -0.006 0.000 1.401 89 K HN 0.442 nan 8.250 nan 0.000 0.415 90 K N 0.234 120.558 120.400 -0.126 0.000 2.087 90 K HA 0.437 4.757 4.320 0.000 0.000 0.255 90 K C 0.418 176.992 176.600 -0.042 0.000 0.988 90 K CA 0.318 56.548 56.287 -0.095 0.000 0.915 90 K CB 1.319 33.789 32.500 -0.049 0.000 1.043 90 K HN 0.842 nan 8.250 nan 0.000 0.457 91 G N 0.871 109.656 108.800 -0.024 0.000 2.136 91 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 91 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 91 G C 0.168 175.081 174.900 0.022 0.000 0.989 91 G CA 0.607 45.710 45.100 0.004 0.000 0.682 91 G HN 0.707 nan 8.290 nan 0.000 0.522 92 T N -1.633 112.941 114.554 0.034 0.000 2.918 92 T HA 0.700 5.050 4.350 0.000 0.000 0.283 92 T C -0.030 174.752 174.700 0.137 0.000 1.001 92 T CA 0.382 62.537 62.100 0.092 0.000 1.041 92 T CB 2.269 71.205 68.868 0.114 0.000 1.028 92 T HN 0.474 nan 8.240 nan 0.000 0.511 93 T N 3.163 117.786 114.554 0.115 0.000 2.881 93 T HA 0.435 4.785 4.350 0.000 0.000 0.290 93 T C -0.388 174.273 174.700 -0.065 0.000 1.000 93 T CA -0.743 61.378 62.100 0.036 0.000 0.978 93 T CB 1.287 70.143 68.868 -0.021 0.000 0.997 93 T HN 0.785 nan 8.240 nan 0.000 0.443 94 L N 4.814 125.807 121.223 -0.383 0.000 2.513 94 L HA 0.294 4.634 4.340 0.000 0.000 0.272 94 L C 0.070 176.719 176.870 -0.368 0.000 1.187 94 L CA 1.004 55.437 54.840 -0.679 0.000 0.895 94 L CB -0.335 40.874 42.059 -1.417 0.000 1.147 94 L HN 0.796 nan 8.230 nan 0.000 0.483 95 Q N 3.498 123.144 119.800 -0.257 0.000 2.707 95 Q HA 0.749 5.089 4.340 0.000 0.000 0.307 95 Q C 0.269 176.191 176.000 -0.131 0.000 0.934 95 Q CA -0.808 54.896 55.803 -0.165 0.000 0.753 95 Q CB 0.484 29.167 28.738 -0.092 0.000 1.478 95 Q HN 0.943 nan 8.270 nan 0.000 0.458 96 G N 1.005 109.752 108.800 -0.089 0.000 2.574 96 G HA2 -0.345 3.615 3.960 0.000 0.000 0.282 96 G HA3 -0.345 3.615 3.960 0.000 0.000 0.282 96 G C 0.024 174.885 174.900 -0.064 0.000 1.257 96 G CA 0.681 45.750 45.100 -0.051 0.000 0.956 96 G HN 0.792 nan 8.290 nan 0.000 0.560 97 D N -0.268 120.127 120.400 -0.007 0.000 2.116 97 D HA -0.091 4.549 4.640 0.000 0.000 0.193 97 D C 2.510 178.715 176.300 -0.158 0.000 0.998 97 D CA 1.653 55.662 54.000 0.015 0.000 0.836 97 D CB -0.315 40.598 40.800 0.188 0.000 0.951 97 D HN 0.430 nan 8.370 nan 0.000 0.449 98 L N 1.072 122.150 121.223 -0.242 0.000 2.017 98 L HA -0.143 4.197 4.340 0.000 0.000 0.208 98 L C 2.071 178.668 176.870 -0.454 0.000 1.073 98 L CA 1.868 56.379 54.840 -0.549 0.000 0.745 98 L CB -0.609 41.252 42.059 -0.329 0.000 0.894 98 L HN -0.105 nan 8.230 nan 0.000 0.432 99 K N -0.460 119.727 120.400 -0.355 0.000 2.020 99 K HA -0.229 4.092 4.320 0.000 0.000 0.212 99 K C 2.034 178.480 176.600 -0.257 0.000 1.050 99 K CA 1.773 57.847 56.287 -0.355 0.000 0.929 99 K CB -0.444 31.872 32.500 -0.308 0.000 0.714 99 K HN 0.468 nan 8.250 nan 0.000 0.443 100 A N 1.022 123.729 122.820 -0.188 0.000 1.892 100 A HA -0.216 4.104 4.320 0.000 0.000 0.218 100 A C 2.378 179.891 177.584 -0.118 0.000 1.188 100 A CA 2.368 54.332 52.037 -0.122 0.000 0.631 100 A CB -1.095 17.861 19.000 -0.074 0.000 0.822 100 A HN 0.566 nan 8.150 nan 0.000 0.447 101 A N -0.474 122.235 122.820 -0.184 0.000 1.902 101 A HA -0.090 4.230 4.320 0.000 0.000 0.217 101 A C 2.149 179.671 177.584 -0.103 0.000 1.181 101 A CA 1.573 53.514 52.037 -0.161 0.000 0.623 101 A CB -0.589 18.184 19.000 -0.378 0.000 0.818 101 A HN 0.513 nan 8.150 nan 0.000 0.443 102 I N -0.488 119.984 120.570 -0.164 0.000 2.226 102 I HA -0.259 3.911 4.170 0.000 0.000 0.245 102 I C 2.526 178.699 176.117 0.094 0.000 1.100 102 I CA 1.622 62.901 61.300 -0.034 0.000 1.374 102 I CB -0.291 37.500 38.000 -0.348 0.000 1.057 102 I HN 0.440 nan 8.210 nan 0.000 0.413 103 E N 0.205 120.390 120.200 -0.025 0.000 2.072 103 E HA -0.242 4.109 4.350 0.000 0.000 0.190 103 E C 2.233 178.847 176.600 0.023 0.000 0.982 103 E CA 0.745 57.147 56.400 0.003 0.000 0.803 103 E CB -0.156 29.515 29.700 -0.048 0.000 0.755 103 E HN 0.363 nan 8.360 nan 0.000 0.453 104 R N 1.108 121.607 120.500 -0.002 0.000 2.083 104 R HA -0.197 4.143 4.340 0.000 0.000 0.237 104 R C 1.276 177.568 176.300 -0.014 0.000 1.137 104 R CA 2.077 58.174 56.100 -0.005 0.000 0.951 104 R CB -0.016 30.280 30.300 -0.007 0.000 0.851 104 R HN 0.054 nan 8.270 nan 0.000 0.434 105 D N -1.098 119.285 120.400 -0.028 0.000 2.271 105 D HA -0.024 4.616 4.640 0.000 0.000 0.206 105 D C 1.018 177.120 176.300 -0.331 0.000 0.967 105 D CA 0.911 54.802 54.000 -0.181 0.000 0.867 105 D CB 0.188 40.841 40.800 -0.246 0.000 0.960 105 D HN 0.260 nan 8.370 nan 0.000 0.509 106 F N -0.981 118.997 119.950 0.047 0.000 2.706 106 F HA 0.309 4.837 4.527 0.000 0.000 0.308 106 F C 1.935 177.769 175.800 0.056 0.000 1.095 106 F CA 0.287 58.338 58.000 0.085 0.000 1.244 106 F CB 1.155 40.253 39.000 0.164 0.000 1.063 106 F HN 0.029 nan 8.300 nan 0.000 0.582 107 G N 0.398 109.293 108.800 0.158 0.000 2.420 107 G HA2 -0.226 3.734 3.960 0.000 0.000 0.221 107 G HA3 -0.226 3.734 3.960 0.000 0.000 0.221 107 G C 0.330 175.276 174.900 0.077 0.000 1.117 107 G CA 0.178 45.334 45.100 0.094 0.000 0.657 107 G HN 0.794 nan 8.290 nan 0.000 0.512 108 S N -2.103 113.663 115.700 0.110 0.000 2.636 108 S HA 0.624 5.094 4.470 0.000 0.000 0.266 108 S C 0.610 175.239 174.600 0.048 0.000 1.147 108 S CA 0.374 58.601 58.200 0.045 0.000 0.815 108 S CB 1.316 64.526 63.200 0.017 0.000 1.119 108 S HN 1.067 nan 8.310 nan 0.000 0.470 109 V N 1.075 120.969 119.914 -0.034 0.000 2.323 109 V HA -0.057 4.063 4.120 0.000 0.000 0.244 109 V C 2.207 178.267 176.094 -0.057 0.000 1.041 109 V CA 2.237 64.502 62.300 -0.060 0.000 1.025 109 V CB -1.102 30.612 31.823 -0.182 0.000 0.656 109 V HN 0.939 nan 8.190 nan 0.000 0.451 110 D N 0.374 120.717 120.400 -0.095 0.000 2.133 110 D HA -0.176 4.464 4.640 0.000 0.000 0.195 110 D C 2.049 178.307 176.300 -0.070 0.000 0.997 110 D CA 1.386 55.318 54.000 -0.114 0.000 0.840 110 D CB -0.343 40.407 40.800 -0.083 0.000 0.947 110 D HN 0.344 nan 8.370 nan 0.000 0.452 111 N N -0.342 118.360 118.700 0.004 0.000 2.007 111 N HA -0.180 4.560 4.740 0.000 0.000 0.197 111 N C 1.602 177.139 175.510 0.045 0.000 1.050 111 N CA 0.875 53.964 53.050 0.065 0.000 0.856 111 N CB -0.691 37.885 38.487 0.148 0.000 1.050 111 N HN 0.230 nan 8.380 nan 0.000 0.423 112 F N 1.831 121.693 119.950 -0.146 0.000 2.065 112 F HA -0.202 4.325 4.527 0.000 0.000 0.298 112 F C 1.907 177.585 175.800 -0.204 0.000 1.112 112 F CA 1.641 59.358 58.000 -0.472 0.000 1.212 112 F CB -0.370 38.209 39.000 -0.701 0.000 0.975 112 F HN -0.047 nan 8.300 nan 0.000 0.476 113 K N 0.498 120.510 120.400 -0.646 0.000 2.063 113 K HA -0.164 4.156 4.320 0.000 0.000 0.208 113 K C 2.387 178.873 176.600 -0.189 0.000 1.048 113 K CA 1.444 57.318 56.287 -0.688 0.000 0.928 113 K CB -0.695 31.348 32.500 -0.761 0.000 0.713 113 K HN 0.422 nan 8.250 nan 0.000 0.442 114 A N 1.397 124.138 122.820 -0.131 0.000 1.902 114 A HA -0.240 4.080 4.320 0.000 0.000 0.217 114 A C 2.079 179.669 177.584 0.010 0.000 1.181 114 A CA 1.676 53.703 52.037 -0.016 0.000 0.623 114 A CB -0.437 18.558 19.000 -0.007 0.000 0.818 114 A HN 0.382 nan 8.150 nan 0.000 0.443 115 E N -1.474 118.717 120.200 -0.016 0.000 2.077 115 E HA -0.183 4.167 4.350 0.000 0.000 0.193 115 E C 1.742 178.354 176.600 0.020 0.000 0.989 115 E CA 1.178 57.600 56.400 0.036 0.000 0.800 115 E CB -0.227 29.547 29.700 0.124 0.000 0.746 115 E HN 0.621 nan 8.360 nan 0.000 0.452 116 F N 1.843 121.682 119.950 -0.185 0.000 2.075 116 F HA -0.176 4.351 4.527 0.000 0.000 0.297 116 F C 1.997 177.759 175.800 -0.063 0.000 1.113 116 F CA 1.918 59.842 58.000 -0.126 0.000 1.218 116 F CB -0.001 38.878 39.000 -0.201 0.000 0.984 116 F HN 0.014 nan 8.300 nan 0.000 0.472 117 E N 0.036 120.357 120.200 0.200 0.000 2.118 117 E HA -0.290 4.060 4.350 0.000 0.000 0.195 117 E C 2.122 178.688 176.600 -0.057 0.000 0.992 117 E CA 1.469 57.915 56.400 0.076 0.000 0.804 117 E CB -0.306 29.497 29.700 0.172 0.000 0.741 117 E HN 0.406 nan 8.360 nan 0.000 0.458 118 K N 0.880 121.260 120.400 -0.034 0.000 2.097 118 K HA -0.128 4.192 4.320 0.000 0.000 0.206 118 K C 2.121 178.666 176.600 -0.091 0.000 1.049 118 K CA 1.142 57.404 56.287 -0.043 0.000 0.933 118 K CB -0.070 32.425 32.500 -0.008 0.000 0.717 118 K HN 0.103 nan 8.250 nan 0.000 0.442 119 A N 0.865 123.594 122.820 -0.151 0.000 1.898 119 A HA -0.026 4.294 4.320 0.000 0.000 0.216 119 A C 2.284 179.709 177.584 -0.265 0.000 1.181 119 A CA 1.627 53.548 52.037 -0.194 0.000 0.620 119 A CB -0.657 18.192 19.000 -0.252 0.000 0.819 119 A HN 0.463 nan 8.150 nan 0.000 0.442 120 A N -0.343 122.252 122.820 -0.374 0.000 1.929 120 A HA 0.282 4.603 4.320 0.000 0.000 0.216 120 A C 2.416 179.854 177.584 -0.244 0.000 1.176 120 A CA 1.741 53.546 52.037 -0.387 0.000 0.628 120 A CB -0.766 17.944 19.000 -0.483 0.000 0.816 120 A HN 0.940 nan 8.150 nan 0.000 0.444 121 A N 0.130 122.846 122.820 -0.174 0.000 1.970 121 A HA 0.018 4.338 4.320 0.000 0.000 0.216 121 A C 2.363 179.904 177.584 -0.072 0.000 1.170 121 A CA 1.878 53.845 52.037 -0.117 0.000 0.645 121 A CB -0.653 18.300 19.000 -0.077 0.000 0.816 121 A HN 0.911 nan 8.150 nan 0.000 0.447 122 S N -0.898 114.763 115.700 -0.065 0.000 2.528 122 S HA 0.083 4.553 4.470 0.000 0.000 0.219 122 S C 1.035 175.638 174.600 0.005 0.000 0.985 122 S CA 0.095 58.285 58.200 -0.018 0.000 0.914 122 S CB -0.288 62.900 63.200 -0.020 0.000 0.776 122 S HN 0.356 nan 8.310 nan 0.000 0.526 123 R N 2.020 122.492 120.500 -0.047 0.000 2.457 123 R HA 0.242 4.582 4.340 0.000 0.000 0.335 123 R C -1.034 175.259 176.300 -0.012 0.000 1.003 123 R CA -1.189 54.884 56.100 -0.045 0.000 1.003 123 R CB -1.558 28.667 30.300 -0.124 0.000 0.950 123 R HN 0.344 nan 8.270 nan 0.000 0.428 124 F N 5.289 125.176 119.950 -0.104 0.000 2.420 124 F HA 0.511 5.039 4.527 0.000 0.000 0.352 124 F C 1.090 176.806 175.800 -0.140 0.000 1.108 124 F CA 1.241 59.179 58.000 -0.105 0.000 1.162 124 F CB 0.779 39.732 39.000 -0.079 0.000 1.118 124 F HN 0.883 nan 8.300 nan 0.000 0.510 125 G N 3.263 111.665 108.800 -0.663 0.000 2.568 125 G HA2 -0.158 3.802 3.960 0.000 0.000 0.222 125 G HA3 -0.158 3.802 3.960 0.000 0.000 0.222 125 G C -0.860 173.737 174.900 -0.504 0.000 1.321 125 G CA -0.524 44.252 45.100 -0.539 0.000 0.893 125 G HN 0.831 nan 8.290 nan 0.000 0.569 126 S N 0.321 115.636 115.700 -0.643 0.000 2.584 126 S HA 0.788 5.258 4.470 0.000 0.000 0.273 126 S C 0.808 175.019 174.600 -0.649 0.000 1.311 126 S CA 0.930 58.526 58.200 -1.006 0.000 1.034 126 S CB 1.187 63.178 63.200 -2.015 0.000 0.939 126 S HN 2.279 nan 8.310 nan 0.000 0.513 127 G N 0.494 108.991 108.800 -0.504 0.000 2.336 127 G HA2 0.425 4.385 3.960 0.000 0.000 0.286 127 G HA3 0.425 4.385 3.960 0.000 0.000 0.286 127 G C -2.586 172.178 174.900 -0.226 0.000 1.269 127 G CA -0.915 44.143 45.100 -0.070 0.000 0.873 127 G HN 0.565 nan 8.290 nan 0.000 0.494 128 W N -0.075 121.094 121.300 -0.217 0.000 3.032 128 W HA 0.756 5.416 4.660 0.000 0.000 0.335 128 W C 0.081 176.196 176.519 -0.674 0.000 1.154 128 W CA -0.197 56.797 57.345 -0.585 0.000 1.204 128 W CB 2.503 31.433 29.460 -0.884 0.000 1.416 128 W HN 0.905 nan 8.180 nan 0.000 0.521 129 A N 1.870 124.319 122.820 -0.618 0.000 2.317 129 A HA 0.895 5.215 4.320 0.000 0.000 0.327 129 A C -1.867 175.365 177.584 -0.588 0.000 1.178 129 A CA -0.513 51.139 52.037 -0.641 0.000 0.817 129 A CB 0.582 19.027 19.000 -0.924 0.000 1.189 129 A HN 0.681 nan 8.150 nan 0.000 0.489 130 W N 0.975 122.261 121.300 -0.024 0.000 2.936 130 W HA 0.565 5.226 4.660 0.000 0.000 0.338 130 W C -0.763 175.995 176.519 0.397 0.000 1.121 130 W CA -0.653 56.820 57.345 0.214 0.000 1.209 130 W CB 2.002 31.524 29.460 0.104 0.000 1.420 130 W HN 0.544 nan 8.180 nan 0.000 0.516 131 L N 4.817 126.498 121.223 0.763 0.000 2.276 131 L HA 0.733 5.074 4.340 0.000 0.000 0.286 131 L C -0.450 176.670 176.870 0.417 0.000 1.024 131 L CA -0.807 54.408 54.840 0.625 0.000 0.826 131 L CB 0.358 42.791 42.059 0.623 0.000 1.211 131 L HN 0.310 nan 8.230 nan 0.000 0.422 132 V N 3.074 123.199 119.914 0.351 0.000 3.019 132 V HA 0.680 4.800 4.120 0.000 0.000 0.317 132 V C -0.998 175.247 176.094 0.252 0.000 1.094 132 V CA -0.972 61.454 62.300 0.210 0.000 1.000 132 V CB 1.932 33.826 31.823 0.119 0.000 1.060 132 V HN 0.721 nan 8.190 nan 0.000 0.443 133 L N 2.698 124.069 121.223 0.246 0.000 2.316 133 L HA 0.571 4.911 4.340 0.000 0.000 0.280 133 L C -0.076 176.919 176.870 0.209 0.000 1.006 133 L CA -0.245 54.766 54.840 0.285 0.000 0.836 133 L CB 1.013 43.299 42.059 0.380 0.000 1.221 133 L HN 0.776 nan 8.230 nan 0.000 0.418 134 K N 4.907 125.400 120.400 0.156 0.000 2.300 134 K HA 0.534 4.854 4.320 0.000 0.000 0.264 134 K C 0.975 177.622 176.600 0.078 0.000 1.083 134 K CA 0.128 56.475 56.287 0.101 0.000 0.958 134 K CB 0.827 33.376 32.500 0.081 0.000 1.318 134 K HN 0.878 nan 8.250 nan 0.000 0.448 135 G N 3.571 112.404 108.800 0.056 0.000 2.704 135 G HA2 -0.447 3.513 3.960 0.000 0.000 0.344 135 G HA3 -0.447 3.513 3.960 0.000 0.000 0.344 135 G C 0.931 175.854 174.900 0.039 0.000 1.200 135 G CA 0.898 46.013 45.100 0.025 0.000 0.962 135 G HN 0.654 nan 8.290 nan 0.000 0.552 136 D N 1.102 121.526 120.400 0.039 0.000 2.144 136 D HA 0.026 4.666 4.640 0.000 0.000 0.200 136 D C 1.295 177.652 176.300 0.095 0.000 0.978 136 D CA 1.448 55.479 54.000 0.052 0.000 0.833 136 D CB 0.057 40.877 40.800 0.032 0.000 0.961 136 D HN 0.478 nan 8.370 nan 0.000 0.470 137 K N 0.146 120.598 120.400 0.087 0.000 2.270 137 K HA 0.349 4.669 4.320 0.000 0.000 0.255 137 K C -0.491 176.177 176.600 0.114 0.000 0.936 137 K CA -0.627 55.702 56.287 0.071 0.000 0.809 137 K CB 1.384 33.890 32.500 0.011 0.000 1.131 137 K HN -0.108 nan 8.250 nan 0.000 0.427 138 L N 2.733 124.028 121.223 0.120 0.000 2.439 138 L HA 0.476 4.816 4.340 0.000 0.000 0.269 138 L C -0.002 176.968 176.870 0.165 0.000 1.179 138 L CA -0.252 54.720 54.840 0.220 0.000 0.828 138 L CB 1.228 43.492 42.059 0.341 0.000 1.106 138 L HN 0.805 nan 8.230 nan 0.000 0.467 139 A N 2.335 125.381 122.820 0.377 0.000 2.574 139 A HA 0.672 4.992 4.320 0.000 0.000 0.297 139 A C -1.226 176.695 177.584 0.562 0.000 1.062 139 A CA -0.477 51.804 52.037 0.407 0.000 0.686 139 A CB 1.709 20.838 19.000 0.215 0.000 1.285 139 A HN 0.308 nan 8.150 nan 0.000 0.403 140 V N 2.252 122.511 119.914 0.576 0.000 2.383 140 V HA 0.577 4.697 4.120 0.000 0.000 0.275 140 V C 0.212 176.478 176.094 0.286 0.000 1.036 140 V CA 0.072 62.642 62.300 0.449 0.000 0.889 140 V CB 0.917 32.974 31.823 0.392 0.000 0.985 140 V HN 1.266 nan 8.190 nan 0.000 0.459 141 V N 2.446 122.523 119.914 0.273 0.000 3.167 141 V HA 1.030 5.150 4.120 0.000 0.000 0.310 141 V C -0.420 175.816 176.094 0.236 0.000 1.207 141 V CA -0.593 61.837 62.300 0.216 0.000 1.059 141 V CB 2.239 34.179 31.823 0.196 0.000 1.079 141 V HN 0.891 nan 8.190 nan 0.000 0.446 142 S N 0.294 116.120 115.700 0.211 0.000 2.564 142 S HA 0.929 5.399 4.470 0.000 0.000 0.274 142 S C -0.537 174.213 174.600 0.249 0.000 1.124 142 S CA 0.085 58.401 58.200 0.193 0.000 0.869 142 S CB 1.961 65.173 63.200 0.021 0.000 1.105 142 S HN 2.170 nan 8.310 nan 0.000 0.472 143 T N -0.691 114.045 114.554 0.304 0.000 2.883 143 T HA 0.864 5.214 4.350 0.000 0.000 0.296 143 T C -0.157 174.675 174.700 0.219 0.000 1.117 143 T CA -0.684 61.583 62.100 0.280 0.000 1.006 143 T CB 1.227 70.332 68.868 0.396 0.000 1.191 143 T HN 1.435 nan 8.240 nan 0.000 0.508 144 A N 2.002 124.920 122.820 0.164 0.000 2.304 144 A HA 0.753 5.073 4.320 0.000 0.000 0.301 144 A C 0.821 178.524 177.584 0.198 0.000 1.132 144 A CA -0.489 51.611 52.037 0.104 0.000 0.819 144 A CB -0.431 18.600 19.000 0.051 0.000 1.094 144 A HN 1.049 nan 8.150 nan 0.000 0.492 145 N N 0.028 118.813 118.700 0.143 0.000 1.293 145 N HA -0.189 4.551 4.740 0.000 0.000 0.140 145 N C 0.121 176.116 175.510 0.808 0.000 0.753 145 N CA 1.669 54.952 53.050 0.388 0.000 0.979 145 N CB -0.661 37.979 38.487 0.255 0.000 1.228 145 N HN 0.752 nan 8.380 nan 0.000 0.509 146 Q N 1.791 121.914 119.800 0.539 0.000 2.172 146 Q HA 0.250 4.590 4.340 0.000 0.000 0.217 146 Q C -0.879 175.204 176.000 0.138 0.000 0.832 146 Q CA 0.028 56.028 55.803 0.327 0.000 1.010 146 Q CB -0.011 28.777 28.738 0.083 0.000 1.133 146 Q HN 0.419 nan 8.270 nan 0.000 0.489 147 D N 1.159 121.670 120.400 0.185 0.000 2.382 147 D HA 0.103 4.743 4.640 0.000 0.000 0.240 147 D C -0.017 176.308 176.300 0.042 0.000 1.146 147 D CA 0.436 54.489 54.000 0.089 0.000 0.897 147 D CB 1.034 41.897 40.800 0.106 0.000 1.197 147 D HN -0.082 nan 8.370 nan 0.000 0.432 148 S N 0.523 116.162 115.700 -0.102 0.000 2.542 148 S HA 0.473 4.943 4.470 0.000 0.000 0.293 148 S C -2.159 172.230 174.600 -0.352 0.000 1.089 148 S CA -1.686 56.314 58.200 -0.332 0.000 0.961 148 S CB 1.777 64.725 63.200 -0.420 0.000 1.062 148 S HN -0.027 nan 8.310 nan 0.000 0.483 149 P HA -0.042 nan 4.420 nan 0.000 0.218 149 P C 1.232 178.389 177.300 -0.239 0.000 1.146 149 P CA 1.003 63.885 63.100 -0.364 0.000 0.813 149 P CB -0.055 31.364 31.700 -0.469 0.000 0.778 150 L N -2.100 118.959 121.223 -0.273 0.000 2.353 150 L HA -0.063 4.277 4.340 0.000 0.000 0.220 150 L C 2.227 179.039 176.870 -0.097 0.000 1.133 150 L CA 1.089 55.841 54.840 -0.148 0.000 0.798 150 L CB -0.803 41.169 42.059 -0.145 0.000 0.922 150 L HN 0.010 nan 8.230 nan 0.000 0.445 151 M N -0.672 118.864 119.600 -0.107 0.000 2.595 151 M HA 0.174 4.654 4.480 0.000 0.000 0.248 151 M C 1.087 177.361 176.300 -0.042 0.000 1.119 151 M CA 0.482 55.745 55.300 -0.062 0.000 1.079 151 M CB -0.166 32.401 32.600 -0.055 0.000 1.472 151 M HN 0.305 nan 8.290 nan 0.000 0.501 152 G N 0.683 109.453 108.800 -0.049 0.000 2.795 152 G HA2 -0.181 3.779 3.960 0.000 0.000 0.664 152 G HA3 -0.181 3.779 3.960 0.000 0.000 0.664 152 G C 0.129 175.019 174.900 -0.018 0.000 1.381 152 G CA -0.483 44.600 45.100 -0.028 0.000 0.853 152 G HN 0.321 nan 8.290 nan 0.000 0.545 153 E N -0.204 119.993 120.200 -0.006 0.000 2.072 153 E HA -0.055 4.295 4.350 0.000 0.000 0.190 153 E C 2.989 179.592 176.600 0.006 0.000 0.982 153 E CA 1.653 58.055 56.400 0.003 0.000 0.803 153 E CB -0.411 29.294 29.700 0.008 0.000 0.755 153 E HN 0.902 nan 8.360 nan 0.000 0.453 154 A N 1.249 124.071 122.820 0.005 0.000 1.902 154 A HA -0.138 4.182 4.320 0.000 0.000 0.217 154 A C 2.272 179.861 177.584 0.008 0.000 1.181 154 A CA 1.070 53.111 52.037 0.007 0.000 0.623 154 A CB -0.535 18.468 19.000 0.006 0.000 0.818 154 A HN 0.133 nan 8.150 nan 0.000 0.443 155 I N -0.178 120.395 120.570 0.004 0.000 2.277 155 I HA -0.158 4.013 4.170 0.000 0.000 0.243 155 I C 2.692 178.818 176.117 0.015 0.000 1.094 155 I CA 1.674 62.978 61.300 0.007 0.000 1.393 155 I CB -0.070 37.930 38.000 0.000 0.000 1.078 155 I HN 0.504 nan 8.210 nan 0.000 0.417 156 S N -0.495 115.211 115.700 0.010 0.000 2.502 156 S HA 0.241 4.711 4.470 0.000 0.000 0.215 156 S C 1.641 176.262 174.600 0.035 0.000 1.009 156 S CA 0.455 58.668 58.200 0.022 0.000 0.908 156 S CB 0.872 64.070 63.200 -0.003 0.000 0.801 156 S HN 0.566 nan 8.310 nan 0.000 0.505 157 G N 0.711 109.526 108.800 0.025 0.000 2.179 157 G HA2 0.024 3.984 3.960 0.000 0.000 0.260 157 G HA3 0.024 3.984 3.960 0.000 0.000 0.260 157 G C 0.198 175.119 174.900 0.036 0.000 0.977 157 G CA 0.034 45.153 45.100 0.032 0.000 0.641 157 G HN 1.466 nan 8.290 nan 0.000 0.533 158 A N -1.210 121.624 122.820 0.024 0.000 2.564 158 A HA 1.081 5.401 4.320 0.000 0.000 0.288 158 A C 0.032 177.607 177.584 -0.016 0.000 1.164 158 A CA 0.617 52.666 52.037 0.020 0.000 0.712 158 A CB 1.449 20.472 19.000 0.038 0.000 1.303 158 A HN 2.042 nan 8.150 nan 0.000 0.418 159 S N -1.565 114.126 115.700 -0.016 0.000 2.643 159 S HA 0.937 5.407 4.470 0.000 0.000 0.270 159 S C -0.102 174.486 174.600 -0.020 0.000 1.166 159 S CA 0.106 58.288 58.200 -0.030 0.000 0.815 159 S CB 0.838 64.035 63.200 -0.004 0.000 1.139 159 S HN 2.880 nan 8.310 nan 0.000 0.472 160 G N -0.122 108.674 108.800 -0.005 0.000 2.497 160 G HA2 0.290 4.250 3.960 0.000 0.000 0.686 160 G HA3 0.290 4.250 3.960 0.000 0.000 0.686 160 G C -1.260 173.673 174.900 0.055 0.000 1.288 160 G CA -0.575 44.554 45.100 0.048 0.000 0.899 160 G HN 1.646 nan 8.290 nan 0.000 0.608 161 F N 2.454 122.380 119.950 -0.041 0.000 2.411 161 F HA 0.670 5.197 4.527 0.000 0.000 0.355 161 F C -1.996 173.787 175.800 -0.028 0.000 1.117 161 F CA -2.691 55.275 58.000 -0.056 0.000 1.139 161 F CB 1.613 40.599 39.000 -0.024 0.000 1.120 161 F HN 0.281 nan 8.300 nan 0.000 0.493 162 P HA 0.072 nan 4.420 nan 0.000 0.271 162 P C 0.340 177.293 177.300 -0.579 0.000 1.220 162 P CA 0.041 62.838 63.100 -0.504 0.000 0.768 162 P CB 0.794 32.151 31.700 -0.572 0.000 0.848 163 I N 2.206 122.698 120.570 -0.129 0.000 2.729 163 I HA 0.213 4.383 4.170 0.000 0.000 0.256 163 I C 1.025 177.199 176.117 0.094 0.000 1.115 163 I CA 1.481 62.782 61.300 0.002 0.000 1.446 163 I CB -0.483 37.632 38.000 0.191 0.000 1.176 163 I HN 0.379 nan 8.210 nan 0.000 0.446 164 M N 0.117 119.851 119.600 0.224 0.000 2.880 164 M HA 0.590 5.070 4.480 0.000 0.000 0.269 164 M C -1.668 174.900 176.300 0.448 0.000 1.248 164 M CA -0.323 55.138 55.300 0.268 0.000 0.821 164 M CB 1.944 34.627 32.600 0.138 0.000 1.650 164 M HN 0.098 nan 8.290 nan 0.000 0.479 165 G N 1.249 110.277 108.800 0.379 0.000 2.601 165 G HA2 0.586 4.546 3.960 0.000 0.000 0.291 165 G HA3 0.586 4.546 3.960 0.000 0.000 0.291 165 G C -2.829 172.073 174.900 0.003 0.000 1.456 165 G CA -0.649 44.543 45.100 0.154 0.000 0.804 165 G HN 0.835 nan 8.290 nan 0.000 0.499 166 L N 0.776 121.787 121.223 -0.354 0.000 2.356 166 L HA 0.639 4.979 4.340 0.000 0.000 0.277 166 L C -0.854 175.484 176.870 -0.886 0.000 0.996 166 L CA -0.806 53.623 54.840 -0.686 0.000 0.822 166 L CB 1.931 43.364 42.059 -1.043 0.000 1.256 166 L HN 0.482 nan 8.230 nan 0.000 0.413 167 D N 3.362 122.864 120.400 -1.497 0.000 2.346 167 D HA 0.122 4.762 4.640 0.000 0.000 0.260 167 D C 0.693 176.460 176.300 -0.889 0.000 1.252 167 D CA 0.189 52.979 54.000 -2.016 0.000 0.895 167 D CB 1.100 40.582 40.800 -2.197 0.000 1.097 167 D HN 0.417 nan 8.370 nan 0.000 0.489 168 V N 1.807 121.292 119.914 -0.716 0.000 3.271 168 V HA 0.362 4.482 4.120 0.000 0.000 0.327 168 V C 0.263 176.219 176.094 -0.230 0.000 1.389 168 V CA -0.993 61.145 62.300 -0.270 0.000 1.156 168 V CB -1.120 30.555 31.823 -0.245 0.000 1.103 168 V HN 0.254 nan 8.190 nan 0.000 0.453 169 W N 1.481 122.342 121.300 -0.731 0.000 2.193 169 W HA 0.291 4.951 4.660 0.000 0.000 0.338 169 W C 1.593 177.546 176.519 -0.944 0.000 1.310 169 W CA 0.217 57.083 57.345 -0.798 0.000 1.243 169 W CB 0.326 29.093 29.460 -1.155 0.000 1.165 169 W HN 0.269 nan 8.180 nan 0.000 0.566 170 E N 0.501 120.299 120.200 -0.671 0.000 2.160 170 E HA -0.284 4.066 4.350 0.000 0.000 0.195 170 E C 2.028 178.137 176.600 -0.819 0.000 0.991 170 E CA 1.594 57.398 56.400 -0.993 0.000 0.810 170 E CB -0.243 29.038 29.700 -0.699 0.000 0.742 170 E HN 0.639 nan 8.360 nan 0.000 0.466 171 H N -0.813 117.984 119.070 -0.455 0.000 2.489 171 H HA 0.052 4.608 4.556 0.000 0.000 0.293 171 H C 1.782 176.746 175.328 -0.606 0.000 1.066 171 H CA 0.877 56.647 56.048 -0.464 0.000 1.305 171 H CB -0.037 29.380 29.762 -0.574 0.000 1.386 171 H HN 0.120 nan 8.280 nan 0.000 0.551 172 A N 0.851 123.282 122.820 -0.650 0.000 2.119 172 A HA -0.059 4.261 4.320 0.000 0.000 0.216 172 A C 1.337 178.617 177.584 -0.507 0.000 1.152 172 A CA 0.918 52.640 52.037 -0.525 0.000 0.708 172 A CB -0.546 18.186 19.000 -0.447 0.000 0.805 172 A HN 0.783 nan 8.150 nan 0.000 0.460 173 Y N -7.462 112.510 120.300 -0.547 0.000 2.795 173 Y HA 0.370 4.920 4.550 0.000 0.000 0.274 173 Y C 1.196 177.057 175.900 -0.064 0.000 1.035 173 Y CA -0.775 57.017 58.100 -0.512 0.000 1.252 173 Y CB -0.388 37.257 38.460 -1.359 0.000 1.399 173 Y HN 0.004 nan 8.280 nan 0.000 0.579 174 Y N 1.539 121.653 120.300 -0.312 0.000 2.314 174 Y HA 0.022 4.573 4.550 0.000 0.000 0.293 174 Y C 1.936 177.822 175.900 -0.023 0.000 1.129 174 Y CA 1.580 59.591 58.100 -0.149 0.000 1.201 174 Y CB 0.022 38.324 38.460 -0.263 0.000 0.999 174 Y HN 0.225 nan 8.280 nan 0.000 0.541 175 L N -0.175 121.070 121.223 0.036 0.000 2.046 175 L HA -0.229 4.112 4.340 0.000 0.000 0.208 175 L C 2.410 179.234 176.870 -0.077 0.000 1.077 175 L CA 2.007 56.845 54.840 -0.004 0.000 0.747 175 L CB -0.407 41.664 42.059 0.020 0.000 0.896 175 L HN 0.110 nan 8.230 nan 0.000 0.432 176 K N -0.280 120.071 120.400 -0.082 0.000 2.168 176 K HA -0.018 4.302 4.320 0.000 0.000 0.201 176 K C 1.654 178.007 176.600 -0.411 0.000 1.049 176 K CA 0.809 56.923 56.287 -0.288 0.000 0.974 176 K CB 0.131 32.368 32.500 -0.438 0.000 0.792 176 K HN 0.088 nan 8.250 nan 0.000 0.463 177 F N 1.543 121.453 119.950 -0.066 0.000 2.721 177 F HA 0.194 4.721 4.527 0.000 0.000 0.301 177 F C 0.723 176.403 175.800 -0.201 0.000 1.096 177 F CA -0.574 57.389 58.000 -0.062 0.000 1.308 177 F CB 0.206 39.218 39.000 0.019 0.000 1.086 177 F HN -0.028 nan 8.300 nan 0.000 0.587 178 Q N 1.065 120.644 119.800 -0.367 0.000 2.289 178 Q HA -0.373 3.968 4.340 0.000 0.000 0.451 178 Q C 1.477 177.210 176.000 -0.445 0.000 0.683 178 Q CA 2.113 57.202 55.803 -1.191 0.000 0.903 178 Q CB -1.264 27.000 28.738 -0.789 0.000 3.084 178 Q HN 0.482 nan 8.270 nan 0.000 0.946 179 N N 0.929 119.561 118.700 -0.113 0.000 2.521 179 N HA -0.093 4.647 4.740 0.000 0.000 0.188 179 N C -0.203 175.383 175.510 0.128 0.000 1.146 179 N CA 0.634 53.809 53.050 0.209 0.000 0.893 179 N CB 0.024 38.611 38.487 0.167 0.000 0.975 179 N HN 0.346 nan 8.380 nan 0.000 0.451 180 R N 1.239 121.788 120.500 0.082 0.000 4.518 180 R HA 0.197 4.537 4.340 0.000 0.000 0.243 180 R C 1.330 177.580 176.300 -0.084 0.000 1.720 180 R CA -0.308 55.819 56.100 0.044 0.000 1.526 180 R CB 0.137 30.500 30.300 0.106 0.000 1.425 180 R HN 0.197 nan 8.270 nan 0.000 0.787 181 R N 1.604 121.942 120.500 -0.269 0.000 2.117 181 R HA -0.124 4.216 4.340 0.000 0.000 0.243 181 R C -0.872 175.214 176.300 -0.357 0.000 1.143 181 R CA 1.547 57.259 56.100 -0.647 0.000 0.968 181 R CB -0.606 29.295 30.300 -0.666 0.000 0.863 181 R HN 0.215 nan 8.270 nan 0.000 0.444 182 P HA -0.121 nan 4.420 nan 0.000 0.218 182 P C 0.256 177.509 177.300 -0.078 0.000 1.148 182 P CA 1.346 64.380 63.100 -0.110 0.000 0.822 182 P CB -0.068 31.606 31.700 -0.044 0.000 0.784 183 D N -2.129 118.248 120.400 -0.039 0.000 2.183 183 D HA -0.154 4.486 4.640 0.000 0.000 0.203 183 D C 1.832 178.088 176.300 -0.074 0.000 0.969 183 D CA 0.928 54.967 54.000 0.066 0.000 0.842 183 D CB -0.907 40.056 40.800 0.272 0.000 0.957 183 D HN 0.213 nan 8.370 nan 0.000 0.484 184 Y N 1.671 121.558 120.300 -0.688 0.000 2.163 184 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 184 Y C 2.094 177.765 175.900 -0.380 0.000 1.136 184 Y CA 1.123 58.597 58.100 -1.044 0.000 1.147 184 Y CB -0.507 37.103 38.460 -1.416 0.000 0.987 184 Y HN -0.134 nan 8.280 nan 0.000 0.509 185 I N 0.170 120.460 120.570 -0.467 0.000 2.194 185 I HA -0.361 3.809 4.170 0.000 0.000 0.246 185 I C 2.303 178.252 176.117 -0.281 0.000 1.093 185 I CA 1.514 62.563 61.300 -0.417 0.000 1.355 185 I CB -0.472 37.371 38.000 -0.262 0.000 1.046 185 I HN 0.097 nan 8.210 nan 0.000 0.413 186 K N 0.824 121.164 120.400 -0.101 0.000 2.020 186 K HA -0.187 4.133 4.320 0.000 0.000 0.212 186 K C 2.008 178.632 176.600 0.039 0.000 1.050 186 K CA 1.445 57.768 56.287 0.060 0.000 0.929 186 K CB -0.478 32.090 32.500 0.112 0.000 0.714 186 K HN 0.234 nan 8.250 nan 0.000 0.443 187 E N -0.358 119.866 120.200 0.039 0.000 2.118 187 E HA -0.190 4.160 4.350 0.000 0.000 0.195 187 E C 1.890 178.384 176.600 -0.177 0.000 0.992 187 E CA 0.672 57.112 56.400 0.068 0.000 0.804 187 E CB -0.406 29.512 29.700 0.363 0.000 0.741 187 E HN 0.279 nan 8.360 nan 0.000 0.458 188 F N 0.519 120.229 119.950 -0.399 0.000 2.085 188 F HA -0.264 4.264 4.527 0.000 0.000 0.299 188 F C 1.865 177.351 175.800 -0.524 0.000 1.096 188 F CA 1.761 59.430 58.000 -0.552 0.000 1.227 188 F CB -0.732 37.891 39.000 -0.629 0.000 0.983 188 F HN 0.050 nan 8.300 nan 0.000 0.482 189 W N 0.409 121.505 121.300 -0.340 0.000 2.364 189 W HA -0.200 4.460 4.660 0.000 0.000 0.281 189 W C 2.057 178.335 176.519 -0.403 0.000 1.219 189 W CA 0.669 57.789 57.345 -0.375 0.000 1.220 189 W CB -0.628 28.755 29.460 -0.128 0.000 1.127 189 W HN -0.018 nan 8.180 nan 0.000 0.556 190 N N 0.043 118.563 118.700 -0.299 0.000 2.457 190 N HA -0.075 4.665 4.740 0.000 0.000 0.180 190 N C 1.473 176.640 175.510 -0.573 0.000 1.050 190 N CA 1.657 54.405 53.050 -0.502 0.000 0.906 190 N CB -0.027 37.856 38.487 -1.005 0.000 0.968 190 N HN 0.270 nan 8.380 nan 0.000 0.445 191 V N -3.429 116.098 119.914 -0.644 0.000 3.502 191 V HA 0.288 4.408 4.120 0.000 0.000 0.288 191 V C 0.762 176.482 176.094 -0.622 0.000 1.461 191 V CA -0.379 61.564 62.300 -0.595 0.000 1.029 191 V CB 0.034 31.439 31.823 -0.697 0.000 0.843 191 V HN -0.150 nan 8.190 nan 0.000 0.438 192 V N 3.724 123.083 119.914 -0.925 0.000 2.493 192 V HA 0.228 4.348 4.120 0.000 0.000 0.292 192 V C 0.544 176.137 176.094 -0.835 0.000 1.016 192 V CA 0.384 62.039 62.300 -1.075 0.000 1.097 192 V CB 0.339 31.160 31.823 -1.670 0.000 0.947 192 V HN 0.671 nan 8.190 nan 0.000 0.479 193 N N 6.836 125.219 118.700 -0.528 0.000 2.466 193 N HA 0.083 4.823 4.740 0.000 0.000 0.263 193 N C 0.531 175.883 175.510 -0.263 0.000 1.178 193 N CA 0.205 53.080 53.050 -0.292 0.000 0.983 193 N CB -0.053 38.370 38.487 -0.107 0.000 1.331 193 N HN 0.819 nan 8.380 nan 0.000 0.500 194 W N 1.499 122.771 121.300 -0.047 0.000 2.425 194 W HA -0.082 4.578 4.660 0.000 0.000 0.277 194 W C 1.461 177.977 176.519 -0.005 0.000 1.231 194 W CA -0.131 57.192 57.345 -0.036 0.000 1.248 194 W CB 0.345 29.768 29.460 -0.061 0.000 1.117 194 W HN 0.429 nan 8.180 nan 0.000 0.568 195 D N 0.174 120.685 120.400 0.185 0.000 2.097 195 D HA -0.205 4.436 4.640 0.000 0.000 0.197 195 D C 1.795 178.170 176.300 0.125 0.000 0.984 195 D CA 1.612 55.694 54.000 0.137 0.000 0.826 195 D CB -0.600 40.257 40.800 0.095 0.000 0.973 195 D HN 0.171 nan 8.370 nan 0.000 0.460 196 E N 0.993 121.250 120.200 0.096 0.000 2.106 196 E HA -0.041 4.309 4.350 0.000 0.000 0.192 196 E C 1.903 178.576 176.600 0.122 0.000 0.984 196 E CA 1.193 57.651 56.400 0.096 0.000 0.806 196 E CB -0.272 29.470 29.700 0.071 0.000 0.750 196 E HN 0.146 nan 8.360 nan 0.000 0.458 197 A N 0.907 123.801 122.820 0.124 0.000 1.883 197 A HA -0.128 4.192 4.320 0.000 0.000 0.217 197 A C 2.456 180.192 177.584 0.253 0.000 1.186 197 A CA 2.255 54.401 52.037 0.181 0.000 0.624 197 A CB -1.113 18.021 19.000 0.224 0.000 0.822 197 A HN 0.394 nan 8.150 nan 0.000 0.444 198 A N -0.343 122.627 122.820 0.249 0.000 1.930 198 A HA 0.196 4.516 4.320 0.000 0.000 0.217 198 A C 2.494 180.223 177.584 0.242 0.000 1.175 198 A CA 1.990 54.173 52.037 0.242 0.000 0.627 198 A CB -0.965 18.142 19.000 0.177 0.000 0.815 198 A HN 1.072 nan 8.150 nan 0.000 0.443 199 A N -0.039 122.893 122.820 0.186 0.000 1.902 199 A HA -0.169 4.151 4.320 0.000 0.000 0.217 199 A C 2.246 179.942 177.584 0.186 0.000 1.181 199 A CA 1.540 53.672 52.037 0.157 0.000 0.623 199 A CB -0.443 18.631 19.000 0.124 0.000 0.818 199 A HN 0.558 nan 8.150 nan 0.000 0.443 200 R N -2.145 118.486 120.500 0.219 0.000 2.092 200 R HA -0.050 4.290 4.340 0.000 0.000 0.231 200 R C 1.969 178.490 176.300 0.367 0.000 1.119 200 R CA 1.406 57.677 56.100 0.284 0.000 0.970 200 R CB -0.430 29.986 30.300 0.193 0.000 0.864 200 R HN 0.588 nan 8.270 nan 0.000 0.440 201 F N 1.438 121.505 119.950 0.195 0.000 2.186 201 F HA -0.065 4.462 4.527 0.000 0.000 0.299 201 F C 2.195 178.079 175.800 0.139 0.000 1.090 201 F CA 1.161 59.270 58.000 0.183 0.000 1.307 201 F CB -0.179 38.902 39.000 0.135 0.000 1.019 201 F HN -0.045 nan 8.300 nan 0.000 0.489 202 A N 0.154 123.044 122.820 0.117 0.000 1.929 202 A HA 0.055 4.375 4.320 0.000 0.000 0.216 202 A C 2.369 179.914 177.584 -0.065 0.000 1.176 202 A CA 1.425 53.457 52.037 -0.008 0.000 0.628 202 A CB -1.394 17.658 19.000 0.086 0.000 0.816 202 A HN 0.450 nan 8.150 nan 0.000 0.444 203 A N -1.079 121.742 122.820 0.002 0.000 1.872 203 A HA 0.081 4.401 4.320 0.000 0.000 0.214 203 A C 1.425 178.926 177.584 -0.139 0.000 1.187 203 A CA 1.968 53.984 52.037 -0.035 0.000 0.614 203 A CB -0.228 18.790 19.000 0.031 0.000 0.826 203 A HN 0.482 nan 8.150 nan 0.000 0.442 204 K N -2.200 118.126 120.400 -0.124 0.000 3.547 204 K HA -0.212 4.108 4.320 0.000 0.000 0.309 204 K C 0.164 176.310 176.600 -0.757 0.000 1.324 204 K CA 1.926 58.046 56.287 -0.279 0.000 0.988 204 K CB -1.686 30.647 32.500 -0.278 0.000 1.261 204 K HN 0.904 nan 8.250 nan 0.000 0.444 205 K N 0.000 119.942 120.400 -0.764 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.702 56.287 -0.974 0.000 0.838 205 K CB 0.000 32.220 32.500 -0.466 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543