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 1i08_1_D DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKA 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 0.000 174.550 174.600 -0.084 0.000 1.055 1 S CA 0.000 58.084 58.200 -0.192 0.000 1.107 1 S CB 0.000 63.131 63.200 -0.115 0.000 0.593 2 Y N 1.069 121.378 120.300 0.015 0.000 2.314 2 Y HA 0.694 5.244 4.550 0.000 0.000 0.334 2 Y C 1.271 177.139 175.900 -0.054 0.000 1.266 2 Y CA -0.395 57.705 58.100 -0.001 0.000 1.391 2 Y CB 0.796 39.193 38.460 -0.107 0.000 1.306 2 Y HN 0.813 nan 8.280 nan 0.000 0.558 3 T N 2.234 116.880 114.554 0.153 0.000 2.906 3 T HA 0.354 4.704 4.350 0.000 0.000 0.295 3 T C -1.148 173.553 174.700 0.002 0.000 1.061 3 T CA -0.797 61.333 62.100 0.049 0.000 1.000 3 T CB 1.572 70.481 68.868 0.068 0.000 1.103 3 T HN 0.409 nan 8.240 nan 0.000 0.486 4 L N 5.694 126.873 121.223 -0.074 0.000 2.433 4 L HA 0.343 4.683 4.340 0.000 0.000 0.275 4 L C -1.897 174.976 176.870 0.005 0.000 1.128 4 L CA -1.182 53.566 54.840 -0.153 0.000 0.875 4 L CB 0.001 41.909 42.059 -0.251 0.000 1.171 4 L HN 0.359 nan 8.230 nan 0.000 0.463 5 P HA 0.150 nan 4.420 nan 0.000 0.271 5 P C -1.019 176.379 177.300 0.163 0.000 1.218 5 P CA -0.442 62.761 63.100 0.171 0.000 0.780 5 P CB 0.845 32.705 31.700 0.267 0.000 0.901 6 S N 2.518 118.251 115.700 0.056 0.000 2.565 6 S HA 0.339 4.809 4.470 0.000 0.000 0.274 6 S C 0.501 174.973 174.600 -0.213 0.000 1.309 6 S CA -0.873 57.302 58.200 -0.041 0.000 1.043 6 S CB 0.213 63.379 63.200 -0.056 0.000 0.939 6 S HN 0.325 nan 8.310 nan 0.000 0.504 7 L N 2.853 123.777 121.223 -0.498 0.000 2.439 7 L HA 0.284 4.624 4.340 0.000 0.000 0.269 7 L C -1.116 175.372 176.870 -0.638 0.000 1.179 7 L CA -1.578 52.810 54.840 -0.755 0.000 0.828 7 L CB 0.314 41.693 42.059 -1.133 0.000 1.106 7 L HN 0.628 nan 8.230 nan 0.000 0.467 8 P HA 0.061 nan 4.420 nan 0.000 0.255 8 P C -1.268 175.825 177.300 -0.345 0.000 1.427 8 P CA 0.368 63.222 63.100 -0.410 0.000 0.863 8 P CB -0.066 31.511 31.700 -0.204 0.000 1.444 9 Y N -3.900 116.307 120.300 -0.155 0.000 2.774 9 Y HA 0.642 5.193 4.550 0.000 0.000 0.346 9 Y C -1.042 174.714 175.900 -0.240 0.000 1.222 9 Y CA -2.438 55.575 58.100 -0.145 0.000 1.088 9 Y CB -0.120 38.284 38.460 -0.093 0.000 1.354 9 Y HN -0.055 nan 8.280 nan 0.000 0.455 10 A N 0.275 123.141 122.820 0.077 0.000 2.351 10 A HA 0.417 4.737 4.320 0.000 0.000 0.257 10 A C -0.139 177.464 177.584 0.031 0.000 1.087 10 A CA -0.386 51.617 52.037 -0.057 0.000 0.798 10 A CB -0.233 18.772 19.000 0.008 0.000 1.033 10 A HN 0.813 nan 8.150 nan 0.000 0.488 11 Y N 0.447 120.801 120.300 0.089 0.000 2.384 11 Y HA -0.182 4.369 4.550 0.000 0.000 0.289 11 Y C 1.799 177.765 175.900 0.110 0.000 1.152 11 Y CA 2.039 60.196 58.100 0.096 0.000 1.258 11 Y CB -0.111 38.382 38.460 0.054 0.000 0.979 11 Y HN 0.766 nan 8.280 nan 0.000 0.549 12 D N -1.560 118.965 120.400 0.208 0.000 2.395 12 D HA 0.170 4.810 4.640 0.000 0.000 0.213 12 D C 1.644 177.988 176.300 0.073 0.000 1.110 12 D CA 0.606 54.688 54.000 0.136 0.000 0.835 12 D CB -0.370 40.492 40.800 0.104 0.000 0.965 12 D HN 0.172 nan 8.370 nan 0.000 0.505 13 A N 0.489 123.341 122.820 0.053 0.000 2.172 13 A HA 0.068 4.388 4.320 0.000 0.000 0.216 13 A C 1.997 179.519 177.584 -0.103 0.000 1.154 13 A CA 0.477 52.496 52.037 -0.030 0.000 0.701 13 A CB -0.475 18.502 19.000 -0.038 0.000 0.789 13 A HN 0.341 nan 8.150 nan 0.000 0.465 14 L N -0.385 120.799 121.223 -0.066 0.000 2.640 14 L HA 0.135 4.475 4.340 0.000 0.000 0.230 14 L C 0.121 177.008 176.870 0.029 0.000 1.123 14 L CA -0.340 54.468 54.840 -0.053 0.000 0.900 14 L CB -0.093 41.942 42.059 -0.040 0.000 1.146 14 L HN 0.230 nan 8.230 nan 0.000 0.484 15 E N 2.269 122.477 120.200 0.013 0.000 2.404 15 E HA 0.033 4.383 4.350 0.000 0.000 0.261 15 E C -1.636 174.843 176.600 -0.203 0.000 1.074 15 E CA -1.136 55.243 56.400 -0.035 0.000 0.917 15 E CB 0.683 30.378 29.700 -0.007 0.000 0.965 15 E HN -0.003 nan 8.360 nan 0.000 0.433 16 P HA 0.062 nan 4.420 nan 0.000 0.258 16 P C 0.370 177.572 177.300 -0.164 0.000 1.416 16 P CA 0.355 63.322 63.100 -0.221 0.000 0.927 16 P CB 0.280 31.866 31.700 -0.190 0.000 1.444 17 H N -0.283 118.869 119.070 0.137 0.000 2.287 17 H HA 0.141 4.697 4.556 0.000 0.000 0.309 17 H C 0.387 176.067 175.328 0.587 0.000 1.059 17 H CA 0.694 56.889 56.048 0.245 0.000 1.357 17 H CB -0.494 29.273 29.762 0.008 0.000 1.409 17 H HN 0.100 nan 8.280 nan 0.000 0.515 18 F N 3.380 123.537 119.950 0.346 0.000 2.427 18 F HA 0.156 4.683 4.527 0.000 0.000 0.346 18 F C 0.523 176.464 175.800 0.236 0.000 1.120 18 F CA -2.118 56.102 58.000 0.368 0.000 1.033 18 F CB 0.753 39.973 39.000 0.368 0.000 1.126 18 F HN 0.132 nan 8.300 nan 0.000 0.462 19 D N 2.775 123.390 120.400 0.358 0.000 2.382 19 D HA 0.009 4.649 4.640 0.000 0.000 0.245 19 D C 0.866 177.293 176.300 0.212 0.000 1.120 19 D CA -0.268 53.852 54.000 0.200 0.000 0.890 19 D CB 1.535 42.391 40.800 0.093 0.000 1.201 19 D HN 0.634 nan 8.370 nan 0.000 0.433 20 K N 1.566 122.062 120.400 0.161 0.000 2.063 20 K HA -0.287 4.033 4.320 0.000 0.000 0.208 20 K C 2.011 178.681 176.600 0.116 0.000 1.048 20 K CA 1.351 57.737 56.287 0.165 0.000 0.928 20 K CB -0.021 32.556 32.500 0.127 0.000 0.713 20 K HN 0.568 nan 8.250 nan 0.000 0.442 21 Q N -0.076 119.767 119.800 0.072 0.000 2.061 21 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 21 Q C 1.705 177.736 176.000 0.052 0.000 0.984 21 Q CA 2.408 58.229 55.803 0.030 0.000 0.846 21 Q CB -0.083 28.666 28.738 0.018 0.000 0.902 21 Q HN 0.352 nan 8.270 nan 0.000 0.421 22 T N 0.965 115.582 114.554 0.105 0.000 2.708 22 T HA -0.148 4.202 4.350 0.000 0.000 0.266 22 T C 1.814 176.670 174.700 0.261 0.000 1.037 22 T CA 1.406 63.596 62.100 0.150 0.000 1.146 22 T CB -0.107 68.854 68.868 0.155 0.000 0.865 22 T HN 0.268 nan 8.240 nan 0.000 0.435 23 M N 1.130 120.916 119.600 0.310 0.000 2.082 23 M HA -0.110 4.371 4.480 0.000 0.000 0.258 23 M C 2.305 178.743 176.300 0.230 0.000 1.069 23 M CA 1.549 57.091 55.300 0.404 0.000 1.102 23 M CB -1.119 31.746 32.600 0.443 0.000 1.336 23 M HN 0.381 nan 8.290 nan 0.000 0.404 24 E N 0.393 120.554 120.200 -0.066 0.000 2.051 24 E HA -0.160 4.191 4.350 0.000 0.000 0.192 24 E C 2.054 178.550 176.600 -0.174 0.000 0.991 24 E CA 1.129 57.220 56.400 -0.515 0.000 0.799 24 E CB 0.011 29.366 29.700 -0.576 0.000 0.748 24 E HN 0.471 nan 8.360 nan 0.000 0.449 25 I N -0.042 120.508 120.570 -0.033 0.000 2.202 25 I HA -0.267 3.903 4.170 0.000 0.000 0.242 25 I C 2.560 178.745 176.117 0.113 0.000 1.091 25 I CA 1.325 62.629 61.300 0.006 0.000 1.368 25 I CB -0.507 37.495 38.000 0.002 0.000 1.058 25 I HN 0.295 nan 8.210 nan 0.000 0.410 26 H N -0.287 118.856 119.070 0.123 0.000 2.352 26 H HA -0.259 4.297 4.556 0.000 0.000 0.299 26 H C 2.429 178.003 175.328 0.409 0.000 1.097 26 H CA 1.848 58.052 56.048 0.261 0.000 1.311 26 H CB 0.120 30.209 29.762 0.545 0.000 1.377 26 H HN 0.398 nan 8.280 nan 0.000 0.504 27 H N -0.482 118.759 119.070 0.285 0.000 2.306 27 H HA -0.085 4.471 4.556 0.000 0.000 0.307 27 H C 2.271 177.656 175.328 0.096 0.000 1.061 27 H CA 1.780 57.914 56.048 0.143 0.000 1.359 27 H CB 0.061 29.723 29.762 -0.166 0.000 1.407 27 H HN 0.486 nan 8.280 nan 0.000 0.517 28 T N -1.295 113.202 114.554 -0.094 0.000 3.035 28 T HA 0.020 4.370 4.350 0.000 0.000 0.268 28 T C 1.569 176.188 174.700 -0.135 0.000 1.109 28 T CA 0.480 62.468 62.100 -0.188 0.000 1.119 28 T CB 0.242 69.039 68.868 -0.119 0.000 0.900 28 T HN 0.139 nan 8.240 nan 0.000 0.503 29 K N 0.908 121.256 120.400 -0.087 0.000 2.313 29 K HA 0.528 4.848 4.320 0.000 0.000 0.215 29 K C 2.733 179.238 176.600 -0.158 0.000 1.109 29 K CA 0.942 57.163 56.287 -0.111 0.000 0.895 29 K CB -1.058 31.383 32.500 -0.099 0.000 1.234 29 K HN 0.318 nan 8.250 nan 0.000 0.463 30 A N 1.452 124.179 122.820 -0.156 0.000 1.845 30 A HA -0.223 4.097 4.320 0.000 0.000 0.215 30 A C 2.143 179.517 177.584 -0.350 0.000 1.195 30 A CA 2.067 53.907 52.037 -0.329 0.000 0.616 30 A CB -1.177 17.622 19.000 -0.335 0.000 0.832 30 A HN 0.526 nan 8.150 nan 0.000 0.443 31 H N -1.485 117.476 119.070 -0.182 0.000 2.353 31 H HA -0.187 4.369 4.556 0.000 0.000 0.300 31 H C 2.357 177.657 175.328 -0.047 0.000 1.090 31 H CA 1.553 57.584 56.048 -0.028 0.000 1.327 31 H CB 0.114 30.032 29.762 0.259 0.000 1.383 31 H HN 0.529 nan 8.280 nan 0.000 0.508 32 Q N 0.270 120.046 119.800 -0.041 0.000 2.096 32 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 32 Q C 2.216 178.157 176.000 -0.098 0.000 0.982 32 Q CA 2.423 58.151 55.803 -0.125 0.000 0.850 32 Q CB -0.450 28.194 28.738 -0.156 0.000 0.901 32 Q HN 0.390 nan 8.270 nan 0.000 0.422 33 T N -0.123 114.326 114.554 -0.176 0.000 2.746 33 T HA -0.149 4.201 4.350 0.000 0.000 0.267 33 T C 1.159 175.790 174.700 -0.116 0.000 1.039 33 T CA 1.515 63.494 62.100 -0.201 0.000 1.142 33 T CB -0.440 68.229 68.868 -0.332 0.000 0.866 33 T HN 0.335 nan 8.240 nan 0.000 0.444 34 Y N 0.982 121.297 120.300 0.026 0.000 2.181 34 Y HA -0.059 4.491 4.550 0.000 0.000 0.288 34 Y C 2.570 178.515 175.900 0.074 0.000 1.146 34 Y CA -0.241 57.898 58.100 0.065 0.000 1.164 34 Y CB -1.209 37.306 38.460 0.092 0.000 0.982 34 Y HN 0.016 nan 8.280 nan 0.000 0.515 35 V N 0.557 120.578 119.914 0.180 0.000 2.295 35 V HA -0.306 3.814 4.120 0.000 0.000 0.246 35 V C 2.020 178.143 176.094 0.049 0.000 1.049 35 V CA 2.025 64.338 62.300 0.022 0.000 1.024 35 V CB -0.597 31.147 31.823 -0.131 0.000 0.648 35 V HN 0.430 nan 8.190 nan 0.000 0.447 36 N N 0.890 119.601 118.700 0.019 0.000 2.043 36 N HA -0.148 4.592 4.740 0.000 0.000 0.193 36 N C 1.651 177.182 175.510 0.036 0.000 1.037 36 N CA 1.645 54.700 53.050 0.008 0.000 0.851 36 N CB -0.704 37.773 38.487 -0.018 0.000 1.027 36 N HN 0.468 nan 8.380 nan 0.000 0.422 37 N N 1.121 119.858 118.700 0.062 0.000 2.120 37 N HA -0.066 4.674 4.740 0.000 0.000 0.188 37 N C 1.661 177.229 175.510 0.096 0.000 1.024 37 N CA 1.199 54.295 53.050 0.078 0.000 0.852 37 N CB -0.501 38.049 38.487 0.106 0.000 1.003 37 N HN 0.256 nan 8.380 nan 0.000 0.424 38 A N 1.600 124.507 122.820 0.145 0.000 1.902 38 A HA -0.137 4.183 4.320 0.000 0.000 0.217 38 A C 2.071 179.705 177.584 0.084 0.000 1.181 38 A CA 1.389 53.530 52.037 0.173 0.000 0.623 38 A CB -0.500 18.701 19.000 0.335 0.000 0.818 38 A HN 0.215 nan 8.150 nan 0.000 0.443 39 N N 0.479 119.208 118.700 0.047 0.000 2.120 39 N HA -0.113 4.627 4.740 0.000 0.000 0.188 39 N C 1.887 177.382 175.510 -0.025 0.000 1.024 39 N CA 1.577 54.600 53.050 -0.044 0.000 0.852 39 N CB -0.626 37.837 38.487 -0.039 0.000 1.003 39 N HN 0.469 nan 8.380 nan 0.000 0.424 40 A N 0.877 123.699 122.820 0.003 0.000 1.883 40 A HA -0.045 4.275 4.320 0.000 0.000 0.217 40 A C 2.340 179.928 177.584 0.007 0.000 1.186 40 A CA 2.146 54.186 52.037 0.005 0.000 0.624 40 A CB -0.894 18.114 19.000 0.014 0.000 0.822 40 A HN 0.332 nan 8.150 nan 0.000 0.444 41 A N -0.615 122.215 122.820 0.018 0.000 1.930 41 A HA 0.077 4.397 4.320 0.000 0.000 0.217 41 A C 2.078 179.669 177.584 0.011 0.000 1.175 41 A CA 1.294 53.342 52.037 0.018 0.000 0.627 41 A CB -0.497 18.519 19.000 0.027 0.000 0.815 41 A HN 0.462 nan 8.150 nan 0.000 0.443 42 L N -0.708 120.513 121.223 -0.003 0.000 2.376 42 L HA -0.109 4.231 4.340 0.000 0.000 0.219 42 L C 2.386 179.253 176.870 -0.006 0.000 1.133 42 L CA 1.116 55.950 54.840 -0.009 0.000 0.816 42 L CB -0.327 41.684 42.059 -0.079 0.000 0.933 42 L HN 0.435 nan 8.230 nan 0.000 0.449 43 E N 0.832 121.024 120.200 -0.014 0.000 2.171 43 E HA -0.221 4.129 4.350 0.000 0.000 0.197 43 E C 1.976 178.580 176.600 0.008 0.000 0.997 43 E CA 1.585 57.979 56.400 -0.010 0.000 0.810 43 E CB 0.014 29.709 29.700 -0.009 0.000 0.738 43 E HN 0.442 nan 8.360 nan 0.000 0.467 44 S N -1.120 114.592 115.700 0.020 0.000 2.577 44 S HA 0.163 4.633 4.470 0.000 0.000 0.219 44 S C 0.148 174.783 174.600 0.058 0.000 0.962 44 S CA -0.417 57.801 58.200 0.031 0.000 0.921 44 S CB 0.246 63.463 63.200 0.028 0.000 0.789 44 S HN 0.088 nan 8.310 nan 0.000 0.497 45 L N 1.636 122.906 121.223 0.079 0.000 2.637 45 L HA 0.490 4.830 4.340 0.000 0.000 0.241 45 L C -2.115 174.831 176.870 0.127 0.000 1.398 45 L CA -1.858 53.077 54.840 0.159 0.000 0.895 45 L CB 1.181 43.392 42.059 0.253 0.000 1.183 45 L HN -0.048 nan 8.230 nan 0.000 0.497 46 P HA -0.226 nan 4.420 nan 0.000 0.216 46 P C 1.317 178.600 177.300 -0.029 0.000 1.154 46 P CA 1.284 64.388 63.100 0.007 0.000 0.865 46 P CB 0.260 31.956 31.700 -0.007 0.000 0.789 47 E N -1.134 119.009 120.200 -0.095 0.000 2.338 47 E HA -0.141 4.209 4.350 0.000 0.000 0.197 47 E C 1.234 177.607 176.600 -0.378 0.000 1.007 47 E CA 1.263 57.502 56.400 -0.268 0.000 0.849 47 E CB -0.934 28.516 29.700 -0.417 0.000 0.774 47 E HN 0.298 nan 8.360 nan 0.000 0.506 48 F N 0.822 120.775 119.950 0.005 0.000 2.602 48 F HA 0.410 4.938 4.527 0.000 0.000 0.284 48 F C 2.532 178.335 175.800 0.005 0.000 1.111 48 F CA 0.329 58.338 58.000 0.015 0.000 1.405 48 F CB -0.344 38.669 39.000 0.021 0.000 1.121 48 F HN 0.047 nan 8.300 nan 0.000 0.603 49 A N 0.333 123.236 122.820 0.139 0.000 2.076 49 A HA -0.177 4.143 4.320 0.000 0.000 0.220 49 A C 1.788 179.369 177.584 -0.006 0.000 1.160 49 A CA 1.765 53.805 52.037 0.005 0.000 0.653 49 A CB -0.691 18.288 19.000 -0.036 0.000 0.801 49 A HN 0.360 nan 8.150 nan 0.000 0.455 50 N N -0.360 118.359 118.700 0.031 0.000 2.412 50 N HA 0.111 4.851 4.740 0.000 0.000 0.184 50 N C 0.168 175.728 175.510 0.083 0.000 1.101 50 N CA 0.215 53.287 53.050 0.038 0.000 0.881 50 N CB 0.002 38.497 38.487 0.013 0.000 0.969 50 N HN 0.449 nan 8.380 nan 0.000 0.459 51 L N 1.772 123.070 121.223 0.125 0.000 2.395 51 L HA 0.299 4.639 4.340 0.000 0.000 0.269 51 L C -2.037 174.971 176.870 0.231 0.000 1.133 51 L CA -1.653 53.283 54.840 0.159 0.000 0.812 51 L CB 0.223 42.395 42.059 0.187 0.000 1.125 51 L HN -0.247 nan 8.230 nan 0.000 0.452 52 P HA -0.011 nan 4.420 nan 0.000 0.271 52 P C 0.671 178.075 177.300 0.174 0.000 1.218 52 P CA -0.260 62.952 63.100 0.186 0.000 0.780 52 P CB 1.064 32.829 31.700 0.107 0.000 0.901 53 V N 2.676 122.639 119.914 0.083 0.000 2.380 53 V HA -0.298 3.823 4.120 0.000 0.000 0.251 53 V C 1.583 177.654 176.094 -0.039 0.000 1.063 53 V CA 2.217 64.482 62.300 -0.059 0.000 1.055 53 V CB -0.859 30.694 31.823 -0.451 0.000 0.657 53 V HN 0.519 nan 8.190 nan 0.000 0.455 54 E N -0.032 120.139 120.200 -0.048 0.000 2.153 54 E HA -0.227 4.123 4.350 0.000 0.000 0.194 54 E C 2.144 178.749 176.600 0.010 0.000 0.988 54 E CA 1.635 58.015 56.400 -0.034 0.000 0.811 54 E CB -0.212 29.485 29.700 -0.005 0.000 0.746 54 E HN 0.809 nan 8.360 nan 0.000 0.466 55 E N -0.090 120.138 120.200 0.046 0.000 2.086 55 E HA -0.083 4.267 4.350 0.000 0.000 0.190 55 E C 1.914 178.564 176.600 0.083 0.000 0.975 55 E CA 0.201 56.639 56.400 0.064 0.000 0.813 55 E CB 0.036 29.783 29.700 0.079 0.000 0.768 55 E HN 0.192 nan 8.360 nan 0.000 0.457 56 L N 1.966 123.258 121.223 0.116 0.000 2.042 56 L HA -0.153 4.187 4.340 0.000 0.000 0.210 56 L C 2.233 179.138 176.870 0.060 0.000 1.076 56 L CA 1.675 56.596 54.840 0.135 0.000 0.749 56 L CB -0.483 41.696 42.059 0.200 0.000 0.893 56 L HN 0.365 nan 8.230 nan 0.000 0.432 57 I N -2.991 117.595 120.570 0.026 0.000 3.334 57 I HA -0.063 4.108 4.170 0.000 0.000 0.282 57 I C 1.559 177.664 176.117 -0.021 0.000 1.313 57 I CA 1.202 62.493 61.300 -0.016 0.000 1.396 57 I CB -1.107 36.859 38.000 -0.055 0.000 1.054 57 I HN 0.427 nan 8.210 nan 0.000 0.495 58 T N -2.594 111.962 114.554 0.002 0.000 3.086 58 T HA 0.251 4.601 4.350 0.000 0.000 0.250 58 T C 1.050 175.762 174.700 0.020 0.000 1.074 58 T CA -0.188 61.914 62.100 0.003 0.000 0.988 58 T CB -0.085 68.790 68.868 0.013 0.000 0.988 58 T HN 0.448 nan 8.240 nan 0.000 0.530 59 K N 0.584 121.001 120.400 0.029 0.000 2.564 59 K HA 0.438 4.758 4.320 0.000 0.000 0.205 59 K C 1.046 177.634 176.600 -0.021 0.000 1.053 59 K CA -0.179 56.134 56.287 0.045 0.000 1.072 59 K CB 0.350 32.932 32.500 0.138 0.000 0.822 59 K HN 0.218 nan 8.250 nan 0.000 0.497 60 L N 0.956 122.154 121.223 -0.043 0.000 2.127 60 L HA -0.224 4.116 4.340 0.000 0.000 0.211 60 L C 1.330 178.158 176.870 -0.069 0.000 1.089 60 L CA 1.247 56.040 54.840 -0.078 0.000 0.757 60 L CB -0.287 41.742 42.059 -0.050 0.000 0.899 60 L HN 0.282 nan 8.230 nan 0.000 0.434 61 D N -0.270 120.112 120.400 -0.030 0.000 2.348 61 D HA -0.144 4.497 4.640 0.000 0.000 0.216 61 D C 1.913 178.213 176.300 -0.001 0.000 0.970 61 D CA 0.882 54.875 54.000 -0.012 0.000 0.889 61 D CB 0.041 40.843 40.800 0.004 0.000 0.912 61 D HN 0.552 nan 8.370 nan 0.000 0.524 62 Q N -0.096 119.706 119.800 0.003 0.000 2.392 62 Q HA 0.163 4.503 4.340 0.000 0.000 0.203 62 Q C 0.656 176.662 176.000 0.010 0.000 0.917 62 Q CA 0.003 55.847 55.803 0.069 0.000 0.939 62 Q CB 0.837 29.694 28.738 0.199 0.000 1.063 62 Q HN 0.241 nan 8.270 nan 0.000 0.516 63 L N 2.746 123.866 121.223 -0.170 0.000 2.418 63 L HA 0.264 4.604 4.340 0.000 0.000 0.265 63 L C -1.900 174.915 176.870 -0.092 0.000 1.143 63 L CA -2.077 52.600 54.840 -0.273 0.000 0.809 63 L CB 0.073 41.923 42.059 -0.350 0.000 1.124 63 L HN -0.051 nan 8.230 nan 0.000 0.456 64 P HA 0.025 nan 4.420 nan 0.000 0.271 64 P C 0.192 177.481 177.300 -0.019 0.000 1.216 64 P CA -0.177 62.918 63.100 -0.008 0.000 0.771 64 P CB 1.162 32.871 31.700 0.015 0.000 0.864 65 A N 4.535 127.351 122.820 -0.006 0.000 1.929 65 A HA -0.272 4.048 4.320 0.000 0.000 0.221 65 A C 1.721 179.302 177.584 -0.005 0.000 1.211 65 A CA 2.438 54.472 52.037 -0.005 0.000 0.657 65 A CB -1.377 17.625 19.000 0.003 0.000 0.827 65 A HN 0.712 nan 8.150 nan 0.000 0.462 66 D N -1.588 118.812 120.400 -0.000 0.000 2.378 66 D HA -0.105 4.535 4.640 0.000 0.000 0.222 66 D C 1.234 177.534 176.300 -0.001 0.000 0.980 66 D CA 0.983 54.985 54.000 0.003 0.000 0.907 66 D CB -0.127 40.678 40.800 0.008 0.000 0.899 66 D HN 0.414 nan 8.370 nan 0.000 0.527 67 K N 0.373 120.765 120.400 -0.015 0.000 2.391 67 K HA 0.071 4.391 4.320 0.000 0.000 0.197 67 K C 1.908 178.487 176.600 -0.035 0.000 1.087 67 K CA -0.161 56.111 56.287 -0.025 0.000 1.012 67 K CB 0.559 33.030 32.500 -0.048 0.000 0.925 67 K HN 0.103 nan 8.250 nan 0.000 0.547 68 K N 1.323 121.699 120.400 -0.040 0.000 2.020 68 K HA -0.138 4.182 4.320 0.000 0.000 0.212 68 K C 1.770 178.361 176.600 -0.014 0.000 1.050 68 K CA 2.062 58.324 56.287 -0.040 0.000 0.929 68 K CB 0.015 32.495 32.500 -0.033 0.000 0.714 68 K HN -0.058 nan 8.250 nan 0.000 0.443 69 T N 0.579 115.135 114.554 0.004 0.000 2.674 69 T HA -0.141 4.209 4.350 0.000 0.000 0.265 69 T C 1.750 176.472 174.700 0.037 0.000 1.039 69 T CA 1.356 63.469 62.100 0.023 0.000 1.150 69 T CB -0.306 68.579 68.868 0.028 0.000 0.864 69 T HN 0.153 nan 8.240 nan 0.000 0.427 70 V N 1.155 121.091 119.914 0.037 0.000 2.392 70 V HA -0.106 4.014 4.120 0.000 0.000 0.249 70 V C 2.203 178.334 176.094 0.062 0.000 1.059 70 V CA 1.634 63.967 62.300 0.056 0.000 1.051 70 V CB -0.468 31.384 31.823 0.048 0.000 0.658 70 V HN 0.479 nan 8.190 nan 0.000 0.455 71 L N -0.361 120.884 121.223 0.037 0.000 2.179 71 L HA -0.049 4.292 4.340 0.000 0.000 0.208 71 L C 2.732 179.624 176.870 0.036 0.000 1.096 71 L CA 1.673 56.539 54.840 0.044 0.000 0.779 71 L CB -0.607 41.455 42.059 0.005 0.000 0.922 71 L HN 0.331 nan 8.230 nan 0.000 0.443 72 R N 0.535 121.045 120.500 0.018 0.000 2.083 72 R HA -0.185 4.156 4.340 0.000 0.000 0.237 72 R C 2.009 178.321 176.300 0.020 0.000 1.137 72 R CA 1.925 58.031 56.100 0.010 0.000 0.951 72 R CB -0.103 30.204 30.300 0.012 0.000 0.851 72 R HN 0.373 nan 8.270 nan 0.000 0.434 73 N N 0.526 119.256 118.700 0.050 0.000 2.135 73 N HA -0.106 4.634 4.740 0.000 0.000 0.186 73 N C 1.308 176.828 175.510 0.017 0.000 1.027 73 N CA 1.336 54.426 53.050 0.067 0.000 0.849 73 N CB -0.408 38.156 38.487 0.129 0.000 1.002 73 N HN 0.366 nan 8.380 nan 0.000 0.425 74 N N 0.710 119.460 118.700 0.083 0.000 2.336 74 N HA 0.062 4.802 4.740 0.000 0.000 0.177 74 N C 1.593 177.170 175.510 0.111 0.000 1.018 74 N CA 0.672 53.804 53.050 0.136 0.000 0.878 74 N CB -0.007 38.613 38.487 0.222 0.000 0.997 74 N HN 0.150 nan 8.380 nan 0.000 0.433 75 A N 1.025 123.912 122.820 0.112 0.000 1.968 75 A HA 0.074 4.394 4.320 0.000 0.000 0.217 75 A C 2.311 179.894 177.584 -0.001 0.000 1.169 75 A CA 1.666 53.778 52.037 0.126 0.000 0.638 75 A CB -0.973 18.113 19.000 0.144 0.000 0.812 75 A HN 0.330 nan 8.150 nan 0.000 0.446 76 G N -0.303 108.465 108.800 -0.054 0.000 2.421 76 G HA2 0.029 3.989 3.960 0.000 0.000 0.216 76 G HA3 0.029 3.989 3.960 0.000 0.000 0.216 76 G C 1.537 176.303 174.900 -0.223 0.000 1.171 76 G CA 1.197 46.217 45.100 -0.134 0.000 0.775 76 G HN 0.661 nan 8.290 nan 0.000 0.543 77 G N -0.034 108.575 108.800 -0.318 0.000 2.440 77 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 77 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 77 G C 1.645 176.440 174.900 -0.175 0.000 1.154 77 G CA 1.474 46.223 45.100 -0.585 0.000 0.767 77 G HN 0.547 nan 8.290 nan 0.000 0.552 78 H N 1.328 120.326 119.070 -0.121 0.000 2.326 78 H HA 0.164 4.720 4.556 0.000 0.000 0.301 78 H C 2.651 177.940 175.328 -0.066 0.000 1.081 78 H CA 1.756 57.826 56.048 0.037 0.000 1.334 78 H CB -0.534 29.257 29.762 0.049 0.000 1.385 78 H HN 0.259 nan 8.280 nan 0.000 0.504 79 A N 0.788 123.433 122.820 -0.291 0.000 1.877 79 A HA -0.217 4.103 4.320 0.000 0.000 0.216 79 A C 2.315 179.696 177.584 -0.338 0.000 1.186 79 A CA 1.744 53.566 52.037 -0.359 0.000 0.620 79 A CB -0.523 18.311 19.000 -0.277 0.000 0.822 79 A HN 0.546 nan 8.150 nan 0.000 0.443 80 N N -0.352 118.098 118.700 -0.416 0.000 2.069 80 N HA -0.156 4.584 4.740 0.000 0.000 0.191 80 N C 1.526 176.642 175.510 -0.657 0.000 1.031 80 N CA 1.934 54.571 53.050 -0.688 0.000 0.852 80 N CB -0.732 37.023 38.487 -1.220 0.000 1.018 80 N HN 0.734 nan 8.380 nan 0.000 0.423 81 H N -0.128 118.642 119.070 -0.499 0.000 2.428 81 H HA 0.159 4.715 4.556 0.000 0.000 0.296 81 H C 2.108 177.107 175.328 -0.549 0.000 1.062 81 H CA 1.237 56.915 56.048 -0.616 0.000 1.350 81 H CB 0.003 29.231 29.762 -0.890 0.000 1.403 81 H HN 0.112 nan 8.280 nan 0.000 0.533 82 S N 0.266 115.909 115.700 -0.096 0.000 2.368 82 S HA -0.137 4.333 4.470 0.000 0.000 0.225 82 S C 2.140 176.783 174.600 0.072 0.000 1.030 82 S CA 1.075 59.371 58.200 0.159 0.000 0.999 82 S CB -0.300 62.905 63.200 0.009 0.000 0.844 82 S HN 0.358 nan 8.310 nan 0.000 0.459 83 L N 0.159 121.360 121.223 -0.037 0.000 2.056 83 L HA -0.055 4.285 4.340 0.000 0.000 0.207 83 L C 2.168 179.099 176.870 0.101 0.000 1.078 83 L CA 1.360 56.214 54.840 0.024 0.000 0.749 83 L CB -0.306 41.749 42.059 -0.008 0.000 0.901 83 L HN 0.242 nan 8.230 nan 0.000 0.433 84 F N 0.106 119.957 119.950 -0.165 0.000 2.095 84 F HA -0.241 4.286 4.527 0.000 0.000 0.298 84 F C 1.905 177.742 175.800 0.061 0.000 1.104 84 F CA 1.702 59.634 58.000 -0.113 0.000 1.232 84 F CB -0.797 38.021 39.000 -0.304 0.000 0.987 84 F HN 0.141 nan 8.300 nan 0.000 0.475 85 W N 0.601 122.027 121.300 0.211 0.000 2.338 85 W HA -0.196 4.464 4.660 0.000 0.000 0.304 85 W C 2.406 178.982 176.519 0.096 0.000 1.212 85 W CA 0.986 58.401 57.345 0.118 0.000 1.264 85 W CB -0.539 28.990 29.460 0.115 0.000 1.142 85 W HN -0.123 nan 8.180 nan 0.000 0.512 86 K N -0.220 120.354 120.400 0.291 0.000 2.288 86 K HA -0.021 4.299 4.320 0.000 0.000 0.201 86 K C 2.034 178.715 176.600 0.134 0.000 1.048 86 K CA 1.016 57.416 56.287 0.188 0.000 0.956 86 K CB -0.448 32.136 32.500 0.141 0.000 0.746 86 K HN 0.194 nan 8.250 nan 0.000 0.461 87 G N 0.729 109.586 108.800 0.095 0.000 3.181 87 G HA2 0.128 4.089 3.960 0.000 0.000 0.219 87 G HA3 0.128 4.089 3.960 0.000 0.000 0.219 87 G C 0.123 174.978 174.900 -0.075 0.000 1.182 87 G CA -0.132 44.981 45.100 0.022 0.000 0.791 87 G HN -0.000 nan 8.290 nan 0.000 0.537 88 L N -0.022 121.182 121.223 -0.032 0.000 2.346 88 L HA 0.719 5.059 4.340 0.000 0.000 0.276 88 L C -0.254 176.523 176.870 -0.154 0.000 1.006 88 L CA -0.895 53.851 54.840 -0.156 0.000 0.817 88 L CB 2.448 44.414 42.059 -0.156 0.000 1.272 88 L HN -0.039 nan 8.230 nan 0.000 0.421 89 K N 2.573 122.808 120.400 -0.275 0.000 2.688 89 K HA 0.253 4.573 4.320 0.000 0.000 0.270 89 K C -1.707 174.762 176.600 -0.217 0.000 1.013 89 K CA -0.762 55.390 56.287 -0.226 0.000 0.924 89 K CB 1.705 34.157 32.500 -0.080 0.000 1.378 89 K HN 0.488 nan 8.250 nan 0.000 0.402 90 K N 0.632 120.928 120.400 -0.173 0.000 2.098 90 K HA 0.418 4.739 4.320 0.000 0.000 0.257 90 K C 0.696 177.262 176.600 -0.056 0.000 0.999 90 K CA 0.551 56.772 56.287 -0.110 0.000 0.924 90 K CB 1.091 33.560 32.500 -0.051 0.000 1.028 90 K HN 0.853 nan 8.250 nan 0.000 0.466 91 G N 0.762 109.545 108.800 -0.029 0.000 2.159 91 G HA2 -0.284 3.676 3.960 0.000 0.000 0.256 91 G HA3 -0.284 3.676 3.960 0.000 0.000 0.256 91 G C 0.261 175.174 174.900 0.021 0.000 0.977 91 G CA 0.648 45.748 45.100 0.001 0.000 0.652 91 G HN 0.721 nan 8.290 nan 0.000 0.531 92 T N -1.877 112.698 114.554 0.035 0.000 2.881 92 T HA 0.705 5.055 4.350 0.000 0.000 0.278 92 T C -0.059 174.744 174.700 0.171 0.000 0.982 92 T CA 0.377 62.537 62.100 0.099 0.000 0.989 92 T CB 2.304 71.243 68.868 0.118 0.000 1.058 92 T HN 0.489 nan 8.240 nan 0.000 0.529 93 T N 2.020 116.666 114.554 0.154 0.000 2.921 93 T HA 0.441 4.791 4.350 0.000 0.000 0.297 93 T C -0.731 173.902 174.700 -0.112 0.000 1.013 93 T CA -0.721 61.404 62.100 0.042 0.000 0.990 93 T CB 1.374 70.230 68.868 -0.021 0.000 1.023 93 T HN 0.729 nan 8.240 nan 0.000 0.447 94 L N 5.098 126.006 121.223 -0.525 0.000 2.462 94 L HA 0.440 4.780 4.340 0.000 0.000 0.272 94 L C 0.191 176.810 176.870 -0.419 0.000 1.166 94 L CA 0.878 55.220 54.840 -0.831 0.000 0.880 94 L CB -0.360 40.816 42.059 -1.473 0.000 1.142 94 L HN 0.851 nan 8.230 nan 0.000 0.473 95 Q N 3.812 123.443 119.800 -0.283 0.000 2.869 95 Q HA 0.648 4.988 4.340 0.000 0.000 0.322 95 Q C 0.084 176.012 176.000 -0.119 0.000 0.832 95 Q CA -0.658 55.039 55.803 -0.177 0.000 0.791 95 Q CB 0.430 29.102 28.738 -0.110 0.000 1.412 95 Q HN 1.023 nan 8.270 nan 0.000 0.483 96 G N 0.934 109.689 108.800 -0.075 0.000 2.569 96 G HA2 -0.309 3.651 3.960 0.000 0.000 0.259 96 G HA3 -0.309 3.651 3.960 0.000 0.000 0.259 96 G C 0.109 174.994 174.900 -0.026 0.000 1.263 96 G CA 0.547 45.629 45.100 -0.030 0.000 0.928 96 G HN 0.786 nan 8.290 nan 0.000 0.572 97 D N -0.347 120.078 120.400 0.041 0.000 2.149 97 D HA -0.092 4.548 4.640 0.000 0.000 0.198 97 D C 2.575 178.887 176.300 0.020 0.000 0.990 97 D CA 1.533 55.594 54.000 0.102 0.000 0.839 97 D CB -0.126 40.811 40.800 0.230 0.000 0.948 97 D HN 0.308 nan 8.370 nan 0.000 0.460 98 L N 1.457 122.622 121.223 -0.096 0.000 2.046 98 L HA -0.158 4.182 4.340 0.000 0.000 0.208 98 L C 2.168 178.792 176.870 -0.410 0.000 1.077 98 L CA 1.788 56.344 54.840 -0.474 0.000 0.747 98 L CB -0.465 41.395 42.059 -0.331 0.000 0.896 98 L HN -0.146 nan 8.230 nan 0.000 0.432 99 K N -0.783 119.435 120.400 -0.305 0.000 2.057 99 K HA -0.170 4.151 4.320 0.000 0.000 0.207 99 K C 1.977 178.448 176.600 -0.215 0.000 1.049 99 K CA 1.344 57.444 56.287 -0.312 0.000 0.931 99 K CB -0.237 32.098 32.500 -0.276 0.000 0.714 99 K HN 0.445 nan 8.250 nan 0.000 0.440 100 A N 1.040 123.774 122.820 -0.143 0.000 1.902 100 A HA -0.094 4.226 4.320 0.000 0.000 0.217 100 A C 2.327 179.868 177.584 -0.072 0.000 1.181 100 A CA 1.840 53.829 52.037 -0.080 0.000 0.623 100 A CB -0.798 18.183 19.000 -0.031 0.000 0.818 100 A HN 0.487 nan 8.150 nan 0.000 0.443 101 A N -0.168 122.591 122.820 -0.101 0.000 1.933 101 A HA -0.064 4.256 4.320 0.000 0.000 0.218 101 A C 2.123 179.655 177.584 -0.087 0.000 1.175 101 A CA 1.493 53.483 52.037 -0.078 0.000 0.628 101 A CB -0.561 18.343 19.000 -0.160 0.000 0.814 101 A HN 0.507 nan 8.150 nan 0.000 0.444 102 I N -0.479 119.997 120.570 -0.156 0.000 2.202 102 I HA -0.244 3.926 4.170 0.000 0.000 0.242 102 I C 2.461 178.634 176.117 0.094 0.000 1.091 102 I CA 1.576 62.852 61.300 -0.038 0.000 1.368 102 I CB -0.489 37.299 38.000 -0.354 0.000 1.058 102 I HN 0.426 nan 8.210 nan 0.000 0.410 103 E N 0.403 120.592 120.200 -0.018 0.000 2.153 103 E HA -0.260 4.090 4.350 0.000 0.000 0.194 103 E C 2.253 178.867 176.600 0.023 0.000 0.988 103 E CA 0.860 57.267 56.400 0.011 0.000 0.811 103 E CB -0.168 29.510 29.700 -0.036 0.000 0.746 103 E HN 0.371 nan 8.360 nan 0.000 0.466 104 R N 0.954 121.451 120.500 -0.004 0.000 2.066 104 R HA -0.146 4.195 4.340 0.000 0.000 0.232 104 R C 1.183 177.452 176.300 -0.051 0.000 1.131 104 R CA 1.700 57.789 56.100 -0.017 0.000 0.955 104 R CB 0.102 30.393 30.300 -0.014 0.000 0.851 104 R HN 0.073 nan 8.270 nan 0.000 0.432 105 D N -1.001 119.335 120.400 -0.106 0.000 2.333 105 D HA -0.037 4.603 4.640 0.000 0.000 0.208 105 D C 0.688 176.680 176.300 -0.513 0.000 0.984 105 D CA 0.821 54.625 54.000 -0.326 0.000 0.873 105 D CB 0.257 40.773 40.800 -0.474 0.000 0.935 105 D HN 0.252 nan 8.370 nan 0.000 0.521 106 F N -0.999 118.976 119.950 0.042 0.000 2.746 106 F HA 0.311 4.838 4.527 0.000 0.000 0.320 106 F C 1.924 177.755 175.800 0.051 0.000 1.097 106 F CA 0.125 58.173 58.000 0.080 0.000 1.195 106 F CB 1.035 40.130 39.000 0.158 0.000 1.056 106 F HN 0.005 nan 8.300 nan 0.000 0.562 107 G N 0.697 109.584 108.800 0.146 0.000 2.417 107 G HA2 -0.247 3.713 3.960 0.000 0.000 0.233 107 G HA3 -0.247 3.713 3.960 0.000 0.000 0.233 107 G C 0.331 175.274 174.900 0.072 0.000 1.103 107 G CA 0.312 45.464 45.100 0.087 0.000 0.647 107 G HN 0.863 nan 8.290 nan 0.000 0.512 108 S N -2.236 113.527 115.700 0.106 0.000 2.595 108 S HA 0.575 5.045 4.470 0.000 0.000 0.270 108 S C 0.628 175.256 174.600 0.047 0.000 1.145 108 S CA 0.326 58.551 58.200 0.042 0.000 0.825 108 S CB 1.339 64.547 63.200 0.014 0.000 1.107 108 S HN 1.075 nan 8.310 nan 0.000 0.461 109 V N 1.347 121.239 119.914 -0.036 0.000 2.407 109 V HA -0.129 3.991 4.120 0.000 0.000 0.248 109 V C 2.092 178.153 176.094 -0.055 0.000 1.055 109 V CA 2.257 64.516 62.300 -0.068 0.000 1.049 109 V CB -0.884 30.830 31.823 -0.180 0.000 0.662 109 V HN 0.899 nan 8.190 nan 0.000 0.455 110 D N 0.187 120.540 120.400 -0.078 0.000 2.117 110 D HA -0.137 4.503 4.640 0.000 0.000 0.197 110 D C 2.040 178.303 176.300 -0.062 0.000 0.987 110 D CA 1.087 55.026 54.000 -0.102 0.000 0.829 110 D CB -0.293 40.461 40.800 -0.076 0.000 0.961 110 D HN 0.418 nan 8.370 nan 0.000 0.460 111 N N 0.695 119.404 118.700 0.015 0.000 2.084 111 N HA -0.156 4.584 4.740 0.000 0.000 0.190 111 N C 1.819 177.353 175.510 0.039 0.000 1.030 111 N CA 0.500 53.590 53.050 0.067 0.000 0.849 111 N CB -0.637 37.944 38.487 0.156 0.000 1.012 111 N HN 0.201 nan 8.380 nan 0.000 0.423 112 F N 2.538 122.392 119.950 -0.159 0.000 2.069 112 F HA -0.161 4.366 4.527 0.000 0.000 0.298 112 F C 2.103 177.763 175.800 -0.234 0.000 1.113 112 F CA 1.555 59.264 58.000 -0.485 0.000 1.214 112 F CB -0.298 38.323 39.000 -0.632 0.000 0.978 112 F HN -0.111 nan 8.300 nan 0.000 0.474 113 K N 0.341 120.397 120.400 -0.573 0.000 2.063 113 K HA -0.155 4.165 4.320 0.000 0.000 0.208 113 K C 2.350 178.858 176.600 -0.154 0.000 1.048 113 K CA 1.320 57.255 56.287 -0.587 0.000 0.928 113 K CB -0.667 31.390 32.500 -0.739 0.000 0.713 113 K HN 0.407 nan 8.250 nan 0.000 0.442 114 A N 1.404 124.153 122.820 -0.118 0.000 1.902 114 A HA -0.220 4.101 4.320 0.000 0.000 0.217 114 A C 2.072 179.655 177.584 -0.002 0.000 1.181 114 A CA 1.757 53.782 52.037 -0.020 0.000 0.623 114 A CB -0.397 18.597 19.000 -0.009 0.000 0.818 114 A HN 0.243 nan 8.150 nan 0.000 0.443 115 E N -0.974 119.209 120.200 -0.028 0.000 2.072 115 E HA -0.138 4.212 4.350 0.000 0.000 0.191 115 E C 1.617 178.219 176.600 0.004 0.000 0.985 115 E CA 1.234 57.647 56.400 0.020 0.000 0.801 115 E CB -0.412 29.345 29.700 0.094 0.000 0.750 115 E HN 0.565 nan 8.360 nan 0.000 0.452 116 F N 1.346 121.157 119.950 -0.232 0.000 2.113 116 F HA -0.096 4.431 4.527 0.000 0.000 0.297 116 F C 1.972 177.732 175.800 -0.067 0.000 1.103 116 F CA 1.730 59.631 58.000 -0.164 0.000 1.248 116 F CB -0.064 38.777 39.000 -0.266 0.000 0.999 116 F HN 0.043 nan 8.300 nan 0.000 0.475 117 E N 0.059 120.346 120.200 0.146 0.000 2.110 117 E HA -0.237 4.114 4.350 0.000 0.000 0.193 117 E C 2.109 178.661 176.600 -0.079 0.000 0.988 117 E CA 1.449 57.878 56.400 0.048 0.000 0.804 117 E CB -0.132 29.664 29.700 0.160 0.000 0.745 117 E HN 0.457 nan 8.360 nan 0.000 0.458 118 K N 0.469 120.838 120.400 -0.051 0.000 2.057 118 K HA -0.108 4.212 4.320 0.000 0.000 0.207 118 K C 2.219 178.760 176.600 -0.099 0.000 1.049 118 K CA 1.122 57.377 56.287 -0.053 0.000 0.931 118 K CB -0.135 32.356 32.500 -0.014 0.000 0.714 118 K HN 0.044 nan 8.250 nan 0.000 0.440 119 A N 1.549 124.280 122.820 -0.149 0.000 1.902 119 A HA -0.096 4.224 4.320 0.000 0.000 0.217 119 A C 2.377 179.806 177.584 -0.259 0.000 1.181 119 A CA 1.801 53.731 52.037 -0.177 0.000 0.623 119 A CB -0.658 18.224 19.000 -0.196 0.000 0.818 119 A HN 0.332 nan 8.150 nan 0.000 0.443 120 A N -0.319 122.256 122.820 -0.408 0.000 1.930 120 A HA 0.220 4.540 4.320 0.000 0.000 0.217 120 A C 2.433 179.859 177.584 -0.263 0.000 1.175 120 A CA 1.923 53.707 52.037 -0.422 0.000 0.627 120 A CB -0.811 17.858 19.000 -0.552 0.000 0.815 120 A HN 0.998 nan 8.150 nan 0.000 0.443 121 A N 0.047 122.751 122.820 -0.194 0.000 1.970 121 A HA 0.036 4.356 4.320 0.000 0.000 0.216 121 A C 2.331 179.870 177.584 -0.075 0.000 1.170 121 A CA 1.786 53.746 52.037 -0.130 0.000 0.645 121 A CB -0.665 18.280 19.000 -0.093 0.000 0.816 121 A HN 0.930 nan 8.150 nan 0.000 0.447 122 S N -0.810 114.851 115.700 -0.065 0.000 2.562 122 S HA 0.070 4.540 4.470 0.000 0.000 0.221 122 S C 1.007 175.614 174.600 0.011 0.000 0.975 122 S CA 0.133 58.324 58.200 -0.015 0.000 0.918 122 S CB -0.290 62.899 63.200 -0.019 0.000 0.772 122 S HN 0.364 nan 8.310 nan 0.000 0.531 123 R N 1.844 122.321 120.500 -0.037 0.000 2.345 123 R HA 0.298 4.639 4.340 0.000 0.000 0.331 123 R C -1.009 175.291 176.300 0.000 0.000 1.067 123 R CA -1.310 54.774 56.100 -0.027 0.000 0.962 123 R CB -1.477 28.765 30.300 -0.097 0.000 0.987 123 R HN 0.295 nan 8.270 nan 0.000 0.451 124 F N 5.050 124.943 119.950 -0.095 0.000 2.438 124 F HA 0.473 5.000 4.527 0.000 0.000 0.356 124 F C 1.227 176.947 175.800 -0.134 0.000 1.099 124 F CA 1.429 59.369 58.000 -0.100 0.000 1.185 124 F CB 0.675 39.629 39.000 -0.076 0.000 1.115 124 F HN 0.878 nan 8.300 nan 0.000 0.526 125 G N 3.249 111.626 108.800 -0.704 0.000 2.527 125 G HA2 -0.167 3.793 3.960 0.000 0.000 0.227 125 G HA3 -0.167 3.793 3.960 0.000 0.000 0.227 125 G C -0.799 173.789 174.900 -0.520 0.000 1.291 125 G CA -0.453 44.300 45.100 -0.579 0.000 0.904 125 G HN 0.818 nan 8.290 nan 0.000 0.577 126 S N 0.465 115.786 115.700 -0.632 0.000 2.586 126 S HA 0.799 5.269 4.470 0.000 0.000 0.274 126 S C 0.733 174.976 174.600 -0.594 0.000 1.281 126 S CA 0.856 58.460 58.200 -0.993 0.000 1.035 126 S CB 1.171 63.216 63.200 -1.925 0.000 0.962 126 S HN 2.232 nan 8.310 nan 0.000 0.512 127 G N 0.655 109.194 108.800 -0.435 0.000 2.325 127 G HA2 0.452 4.412 3.960 0.000 0.000 0.295 127 G HA3 0.452 4.412 3.960 0.000 0.000 0.295 127 G C -2.602 172.249 174.900 -0.081 0.000 1.274 127 G CA -0.875 44.236 45.100 0.018 0.000 0.857 127 G HN 0.551 nan 8.290 nan 0.000 0.499 128 W N -0.388 120.842 121.300 -0.117 0.000 3.033 128 W HA 0.772 5.432 4.660 0.000 0.000 0.336 128 W C 0.025 176.203 176.519 -0.568 0.000 1.173 128 W CA -0.228 56.842 57.345 -0.459 0.000 1.185 128 W CB 2.472 31.512 29.460 -0.699 0.000 1.425 128 W HN 0.958 nan 8.180 nan 0.000 0.536 129 A N 1.558 124.036 122.820 -0.571 0.000 2.342 129 A HA 0.911 5.232 4.320 0.000 0.000 0.323 129 A C -1.935 175.369 177.584 -0.467 0.000 1.125 129 A CA -0.544 51.175 52.037 -0.530 0.000 0.785 129 A CB 0.552 19.047 19.000 -0.842 0.000 1.221 129 A HN 0.621 nan 8.150 nan 0.000 0.463 130 W N 0.844 122.230 121.300 0.143 0.000 2.962 130 W HA 0.607 5.267 4.660 0.000 0.000 0.341 130 W C -0.808 175.986 176.519 0.459 0.000 1.155 130 W CA -0.711 56.829 57.345 0.325 0.000 1.165 130 W CB 1.824 31.386 29.460 0.170 0.000 1.435 130 W HN 0.522 nan 8.180 nan 0.000 0.546 131 L N 4.082 125.739 121.223 0.724 0.000 2.318 131 L HA 0.762 5.102 4.340 0.000 0.000 0.277 131 L C -0.609 176.515 176.870 0.424 0.000 1.008 131 L CA -0.891 54.306 54.840 0.595 0.000 0.846 131 L CB 0.390 42.768 42.059 0.531 0.000 1.220 131 L HN 0.340 nan 8.230 nan 0.000 0.423 132 V N 2.812 122.946 119.914 0.367 0.000 3.019 132 V HA 0.672 4.792 4.120 0.000 0.000 0.317 132 V C -0.868 175.387 176.094 0.267 0.000 1.094 132 V CA -0.992 61.455 62.300 0.246 0.000 1.000 132 V CB 1.913 33.833 31.823 0.161 0.000 1.060 132 V HN 0.725 nan 8.190 nan 0.000 0.443 133 L N 2.510 123.895 121.223 0.269 0.000 2.276 133 L HA 0.556 4.897 4.340 0.000 0.000 0.286 133 L C 0.064 177.059 176.870 0.209 0.000 1.024 133 L CA -0.119 54.892 54.840 0.286 0.000 0.826 133 L CB 0.829 43.114 42.059 0.377 0.000 1.211 133 L HN 0.774 nan 8.230 nan 0.000 0.422 134 K N 4.959 125.454 120.400 0.158 0.000 2.291 134 K HA 0.542 4.862 4.320 0.000 0.000 0.242 134 K C 0.762 177.410 176.600 0.080 0.000 1.098 134 K CA 0.297 56.648 56.287 0.107 0.000 1.036 134 K CB 0.487 33.041 32.500 0.090 0.000 1.655 134 K HN 0.958 nan 8.250 nan 0.000 0.432 135 G N 2.759 111.600 108.800 0.068 0.000 3.487 135 G HA2 -0.365 3.595 3.960 0.000 0.000 0.295 135 G HA3 -0.365 3.595 3.960 0.000 0.000 0.295 135 G C 0.393 175.318 174.900 0.042 0.000 1.454 135 G CA 0.456 45.579 45.100 0.038 0.000 1.039 135 G HN 0.678 nan 8.290 nan 0.000 0.624 136 D N 0.942 121.369 120.400 0.045 0.000 2.469 136 D HA 0.261 4.902 4.640 0.000 0.000 0.213 136 D C 0.665 177.012 176.300 0.079 0.000 1.135 136 D CA 0.301 54.332 54.000 0.051 0.000 0.834 136 D CB 0.696 41.512 40.800 0.026 0.000 1.009 136 D HN 0.510 nan 8.370 nan 0.000 0.507 137 K N 0.638 121.086 120.400 0.080 0.000 2.316 137 K HA 0.506 4.826 4.320 0.000 0.000 0.251 137 K C -0.679 175.984 176.600 0.105 0.000 0.934 137 K CA -0.725 55.599 56.287 0.062 0.000 0.802 137 K CB 2.619 35.125 32.500 0.011 0.000 1.171 137 K HN -0.058 nan 8.250 nan 0.000 0.426 138 L N 2.259 123.533 121.223 0.083 0.000 2.334 138 L HA 0.627 4.967 4.340 0.000 0.000 0.277 138 L C -0.206 176.768 176.870 0.173 0.000 1.075 138 L CA -0.418 54.534 54.840 0.186 0.000 0.804 138 L CB 1.567 43.773 42.059 0.246 0.000 1.174 138 L HN 0.722 nan 8.230 nan 0.000 0.438 139 A N 2.727 125.761 122.820 0.356 0.000 2.572 139 A HA 0.754 5.074 4.320 0.000 0.000 0.295 139 A C -1.343 176.556 177.584 0.525 0.000 1.072 139 A CA -0.482 51.797 52.037 0.403 0.000 0.691 139 A CB 1.886 21.021 19.000 0.226 0.000 1.291 139 A HN 0.318 nan 8.150 nan 0.000 0.404 140 V N 1.724 121.956 119.914 0.529 0.000 2.398 140 V HA 0.639 4.759 4.120 0.000 0.000 0.286 140 V C 0.001 176.275 176.094 0.300 0.000 1.026 140 V CA -0.065 62.507 62.300 0.453 0.000 0.868 140 V CB 1.058 33.126 31.823 0.408 0.000 0.982 140 V HN 1.336 nan 8.190 nan 0.000 0.443 141 V N 2.268 122.360 119.914 0.297 0.000 3.181 141 V HA 1.020 5.140 4.120 0.000 0.000 0.308 141 V C -0.465 175.795 176.094 0.278 0.000 1.214 141 V CA -0.600 61.842 62.300 0.238 0.000 1.053 141 V CB 2.215 34.169 31.823 0.218 0.000 1.069 141 V HN 0.905 nan 8.190 nan 0.000 0.441 142 S N 0.399 116.238 115.700 0.231 0.000 2.595 142 S HA 0.951 5.421 4.470 0.000 0.000 0.281 142 S C -0.433 174.335 174.600 0.279 0.000 1.117 142 S CA 0.020 58.361 58.200 0.236 0.000 0.873 142 S CB 1.984 65.210 63.200 0.044 0.000 1.108 142 S HN 2.069 nan 8.310 nan 0.000 0.477 143 T N -0.965 113.805 114.554 0.361 0.000 2.901 143 T HA 0.873 5.223 4.350 0.000 0.000 0.293 143 T C -0.117 174.734 174.700 0.252 0.000 1.084 143 T CA -0.740 61.542 62.100 0.303 0.000 1.008 143 T CB 1.205 70.300 68.868 0.378 0.000 1.170 143 T HN 1.354 nan 8.240 nan 0.000 0.509 144 A N 1.607 124.538 122.820 0.185 0.000 2.293 144 A HA 0.734 5.054 4.320 0.000 0.000 0.302 144 A C 0.891 178.606 177.584 0.219 0.000 1.119 144 A CA -0.571 51.546 52.037 0.133 0.000 0.823 144 A CB -0.361 18.681 19.000 0.069 0.000 1.097 144 A HN 1.023 nan 8.150 nan 0.000 0.491 145 N N -0.026 118.777 118.700 0.171 0.000 1.320 145 N HA -0.213 4.527 4.740 0.000 0.000 0.139 145 N C 0.197 176.177 175.510 0.784 0.000 0.550 145 N CA 1.923 55.214 53.050 0.402 0.000 1.036 145 N CB -0.615 38.037 38.487 0.275 0.000 1.344 145 N HN 0.749 nan 8.380 nan 0.000 0.468 146 Q N 1.944 122.042 119.800 0.496 0.000 2.175 146 Q HA 0.256 4.596 4.340 0.000 0.000 0.225 146 Q C -0.878 175.178 176.000 0.093 0.000 0.837 146 Q CA 0.020 55.988 55.803 0.275 0.000 1.032 146 Q CB 0.031 28.782 28.738 0.022 0.000 1.137 146 Q HN 0.419 nan 8.270 nan 0.000 0.483 147 D N 0.938 121.429 120.400 0.152 0.000 2.362 147 D HA 0.144 4.785 4.640 0.000 0.000 0.242 147 D C -0.072 176.219 176.300 -0.014 0.000 1.132 147 D CA 0.343 54.375 54.000 0.053 0.000 0.907 147 D CB 1.215 42.062 40.800 0.079 0.000 1.195 147 D HN -0.083 nan 8.370 nan 0.000 0.429 148 S N 0.222 115.827 115.700 -0.159 0.000 2.548 148 S HA 0.461 4.931 4.470 0.000 0.000 0.286 148 S C -2.200 172.155 174.600 -0.407 0.000 1.098 148 S CA -1.656 56.294 58.200 -0.417 0.000 0.930 148 S CB 1.821 64.742 63.200 -0.466 0.000 1.070 148 S HN -0.049 nan 8.310 nan 0.000 0.480 149 P HA 0.000 nan 4.420 nan 0.000 0.221 149 P C 1.168 178.320 177.300 -0.247 0.000 1.145 149 P CA 0.896 63.765 63.100 -0.385 0.000 0.795 149 P CB 0.029 31.441 31.700 -0.479 0.000 0.775 150 L N -2.112 118.942 121.223 -0.282 0.000 2.362 150 L HA -0.081 4.259 4.340 0.000 0.000 0.219 150 L C 2.168 178.976 176.870 -0.104 0.000 1.134 150 L CA 1.096 55.845 54.840 -0.152 0.000 0.807 150 L CB -0.706 41.262 42.059 -0.151 0.000 0.927 150 L HN 0.054 nan 8.230 nan 0.000 0.447 151 M N -0.763 118.764 119.600 -0.121 0.000 2.492 151 M HA 0.145 4.626 4.480 0.000 0.000 0.262 151 M C 0.942 177.213 176.300 -0.049 0.000 1.090 151 M CA 0.603 55.858 55.300 -0.074 0.000 1.110 151 M CB -0.062 32.494 32.600 -0.073 0.000 1.407 151 M HN 0.311 nan 8.290 nan 0.000 0.470 152 G N 0.716 109.484 108.800 -0.053 0.000 2.629 152 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 152 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 152 G C -0.099 174.788 174.900 -0.023 0.000 1.232 152 G CA -0.210 44.872 45.100 -0.030 0.000 0.803 152 G HN 0.394 nan 8.290 nan 0.000 0.638 153 E N 0.152 120.347 120.200 -0.010 0.000 2.106 153 E HA 0.016 4.366 4.350 0.000 0.000 0.192 153 E C 2.788 179.390 176.600 0.004 0.000 0.984 153 E CA 1.814 58.214 56.400 0.000 0.000 0.806 153 E CB -0.215 29.489 29.700 0.008 0.000 0.750 153 E HN 1.071 nan 8.360 nan 0.000 0.458 154 A N 0.717 123.538 122.820 0.003 0.000 1.940 154 A HA -0.169 4.151 4.320 0.000 0.000 0.219 154 A C 2.052 179.639 177.584 0.005 0.000 1.176 154 A CA 1.323 53.363 52.037 0.005 0.000 0.631 154 A CB -0.387 18.616 19.000 0.004 0.000 0.814 154 A HN 0.329 nan 8.150 nan 0.000 0.446 155 I N -0.709 119.861 120.570 -0.000 0.000 2.512 155 I HA -0.098 4.072 4.170 0.000 0.000 0.247 155 I C 2.614 178.735 176.117 0.007 0.000 1.094 155 I CA 1.323 62.623 61.300 0.001 0.000 1.427 155 I CB -0.105 37.891 38.000 -0.008 0.000 1.149 155 I HN 0.445 nan 8.210 nan 0.000 0.438 156 S N 0.076 115.776 115.700 -0.001 0.000 2.524 156 S HA 0.193 4.663 4.470 0.000 0.000 0.216 156 S C 1.666 176.281 174.600 0.025 0.000 0.987 156 S CA 0.480 58.687 58.200 0.010 0.000 0.909 156 S CB 0.583 63.771 63.200 -0.020 0.000 0.781 156 S HN 0.597 nan 8.310 nan 0.000 0.521 157 G N 0.532 109.342 108.800 0.018 0.000 2.159 157 G HA2 0.057 4.017 3.960 0.000 0.000 0.256 157 G HA3 0.057 4.017 3.960 0.000 0.000 0.256 157 G C 0.141 175.059 174.900 0.031 0.000 0.977 157 G CA -0.002 45.115 45.100 0.027 0.000 0.652 157 G HN 1.495 nan 8.290 nan 0.000 0.531 158 A N -1.264 121.565 122.820 0.015 0.000 2.593 158 A HA 1.071 5.391 4.320 0.000 0.000 0.290 158 A C -0.078 177.492 177.584 -0.022 0.000 1.126 158 A CA 0.593 52.637 52.037 0.011 0.000 0.695 158 A CB 1.421 20.435 19.000 0.023 0.000 1.290 158 A HN 2.036 nan 8.150 nan 0.000 0.414 159 S N -1.044 114.647 115.700 -0.015 0.000 2.625 159 S HA 0.966 5.436 4.470 0.000 0.000 0.271 159 S C -0.141 174.456 174.600 -0.005 0.000 1.161 159 S CA -0.001 58.185 58.200 -0.023 0.000 0.820 159 S CB 1.009 64.209 63.200 0.001 0.000 1.137 159 S HN 2.875 nan 8.310 nan 0.000 0.470 160 G N -0.062 108.743 108.800 0.009 0.000 2.440 160 G HA2 0.293 4.253 3.960 0.000 0.000 0.684 160 G HA3 0.293 4.253 3.960 0.000 0.000 0.684 160 G C -1.414 173.538 174.900 0.086 0.000 1.309 160 G CA -0.736 44.404 45.100 0.066 0.000 0.931 160 G HN 1.478 nan 8.290 nan 0.000 0.612 161 F N 2.531 122.476 119.950 -0.008 0.000 2.411 161 F HA 0.643 5.170 4.527 0.000 0.000 0.355 161 F C -1.898 173.917 175.800 0.024 0.000 1.117 161 F CA -2.713 55.279 58.000 -0.013 0.000 1.139 161 F CB 1.508 40.518 39.000 0.017 0.000 1.120 161 F HN 0.245 nan 8.300 nan 0.000 0.493 162 P HA 0.056 nan 4.420 nan 0.000 0.271 162 P C 0.435 177.459 177.300 -0.460 0.000 1.233 162 P CA 0.101 62.964 63.100 -0.394 0.000 0.764 162 P CB 0.637 32.081 31.700 -0.426 0.000 0.825 163 I N 2.452 122.986 120.570 -0.060 0.000 2.927 163 I HA 0.208 4.378 4.170 0.000 0.000 0.268 163 I C 1.048 177.230 176.117 0.109 0.000 1.153 163 I CA 1.405 62.729 61.300 0.040 0.000 1.459 163 I CB -0.428 37.687 38.000 0.190 0.000 1.149 163 I HN 0.387 nan 8.210 nan 0.000 0.443 164 M N 0.158 119.887 119.600 0.215 0.000 2.643 164 M HA 0.553 5.033 4.480 0.000 0.000 0.276 164 M C -1.829 174.704 176.300 0.387 0.000 1.200 164 M CA -0.294 55.151 55.300 0.241 0.000 0.863 164 M CB 2.032 34.712 32.600 0.134 0.000 1.711 164 M HN 0.041 nan 8.290 nan 0.000 0.492 165 G N 2.024 111.021 108.800 0.328 0.000 2.690 165 G HA2 0.674 4.634 3.960 0.000 0.000 0.291 165 G HA3 0.674 4.634 3.960 0.000 0.000 0.291 165 G C -2.690 172.249 174.900 0.065 0.000 1.403 165 G CA -0.643 44.521 45.100 0.107 0.000 0.864 165 G HN 0.767 nan 8.290 nan 0.000 0.480 166 L N 0.773 121.860 121.223 -0.226 0.000 2.381 166 L HA 0.607 4.947 4.340 0.000 0.000 0.274 166 L C -0.970 175.383 176.870 -0.862 0.000 0.988 166 L CA -0.855 53.649 54.840 -0.560 0.000 0.824 166 L CB 1.975 43.554 42.059 -0.800 0.000 1.263 166 L HN 0.468 nan 8.230 nan 0.000 0.410 167 D N 3.295 122.845 120.400 -1.418 0.000 2.339 167 D HA 0.188 4.828 4.640 0.000 0.000 0.256 167 D C 0.577 176.338 176.300 -0.897 0.000 1.214 167 D CA 0.078 52.860 54.000 -2.030 0.000 0.877 167 D CB 1.249 40.729 40.800 -2.201 0.000 1.111 167 D HN 0.411 nan 8.370 nan 0.000 0.478 168 V N 1.573 121.048 119.914 -0.731 0.000 3.121 168 V HA 0.378 4.498 4.120 0.000 0.000 0.344 168 V C 0.232 176.202 176.094 -0.206 0.000 1.390 168 V CA -1.013 61.108 62.300 -0.298 0.000 1.177 168 V CB -1.116 30.538 31.823 -0.282 0.000 1.163 168 V HN 0.265 nan 8.190 nan 0.000 0.484 169 W N 1.540 122.438 121.300 -0.670 0.000 2.158 169 W HA 0.350 5.011 4.660 0.000 0.000 0.339 169 W C 1.584 177.622 176.519 -0.802 0.000 1.294 169 W CA 0.022 56.948 57.345 -0.698 0.000 1.231 169 W CB 0.508 29.373 29.460 -0.991 0.000 1.143 169 W HN 0.240 nan 8.180 nan 0.000 0.571 170 E N 0.396 120.256 120.200 -0.566 0.000 2.153 170 E HA -0.271 4.079 4.350 0.000 0.000 0.194 170 E C 1.945 178.097 176.600 -0.748 0.000 0.988 170 E CA 1.505 57.369 56.400 -0.893 0.000 0.811 170 E CB -0.262 29.069 29.700 -0.614 0.000 0.746 170 E HN 0.633 nan 8.360 nan 0.000 0.466 171 H N -0.681 118.182 119.070 -0.345 0.000 2.518 171 H HA 0.107 4.663 4.556 0.000 0.000 0.289 171 H C 1.692 176.761 175.328 -0.433 0.000 1.051 171 H CA 0.814 56.679 56.048 -0.305 0.000 1.280 171 H CB 0.025 29.675 29.762 -0.187 0.000 1.380 171 H HN 0.110 nan 8.280 nan 0.000 0.566 172 A N 0.793 123.294 122.820 -0.532 0.000 2.169 172 A HA -0.005 4.315 4.320 0.000 0.000 0.212 172 A C 1.219 178.545 177.584 -0.430 0.000 1.153 172 A CA 0.619 52.395 52.037 -0.435 0.000 0.756 172 A CB -0.456 18.292 19.000 -0.419 0.000 0.813 172 A HN 0.744 nan 8.150 nan 0.000 0.471 173 Y N -7.199 112.803 120.300 -0.497 0.000 2.795 173 Y HA 0.355 4.905 4.550 0.000 0.000 0.274 173 Y C 1.211 177.091 175.900 -0.033 0.000 1.035 173 Y CA -0.792 57.071 58.100 -0.396 0.000 1.252 173 Y CB -0.468 37.302 38.460 -1.150 0.000 1.399 173 Y HN 0.004 nan 8.280 nan 0.000 0.579 174 Y N 1.765 121.811 120.300 -0.424 0.000 2.181 174 Y HA -0.131 4.419 4.550 0.000 0.000 0.288 174 Y C 2.013 177.874 175.900 -0.066 0.000 1.146 174 Y CA 2.124 60.090 58.100 -0.223 0.000 1.164 174 Y CB -0.179 38.098 38.460 -0.306 0.000 0.982 174 Y HN 0.235 nan 8.280 nan 0.000 0.515 175 L N -0.055 121.166 121.223 -0.003 0.000 2.042 175 L HA -0.275 4.065 4.340 0.000 0.000 0.210 175 L C 2.494 179.287 176.870 -0.128 0.000 1.076 175 L CA 2.171 56.983 54.840 -0.046 0.000 0.749 175 L CB -0.472 41.585 42.059 -0.004 0.000 0.893 175 L HN 0.164 nan 8.230 nan 0.000 0.432 176 K N -0.423 119.892 120.400 -0.142 0.000 2.214 176 K HA -0.005 4.316 4.320 0.000 0.000 0.201 176 K C 1.703 178.025 176.600 -0.464 0.000 1.049 176 K CA 0.640 56.719 56.287 -0.346 0.000 0.978 176 K CB 0.161 32.350 32.500 -0.519 0.000 0.842 176 K HN 0.098 nan 8.250 nan 0.000 0.474 177 F N 1.530 121.465 119.950 -0.025 0.000 2.721 177 F HA 0.226 4.753 4.527 0.000 0.000 0.301 177 F C 0.775 176.517 175.800 -0.097 0.000 1.096 177 F CA -0.395 57.602 58.000 -0.005 0.000 1.308 177 F CB 0.235 39.285 39.000 0.083 0.000 1.086 177 F HN 0.054 nan 8.300 nan 0.000 0.587 178 Q N 0.727 120.410 119.800 -0.195 0.000 1.802 178 Q HA -0.363 3.978 4.340 0.000 0.000 0.387 178 Q C 1.458 177.357 176.000 -0.167 0.000 0.822 178 Q CA 2.005 57.400 55.803 -0.681 0.000 0.840 178 Q CB -1.211 27.262 28.738 -0.442 0.000 3.553 178 Q HN 0.461 nan 8.270 nan 0.000 0.735 179 N N 0.876 119.576 118.700 0.000 0.000 2.467 179 N HA -0.069 4.671 4.740 0.000 0.000 0.184 179 N C -0.221 175.377 175.510 0.147 0.000 1.106 179 N CA 0.704 53.870 53.050 0.193 0.000 0.892 179 N CB 0.013 38.583 38.487 0.138 0.000 0.969 179 N HN 0.300 nan 8.380 nan 0.000 0.454 180 R N 1.620 122.188 120.500 0.113 0.000 3.710 180 R HA 0.157 4.497 4.340 0.000 0.000 0.201 180 R C 1.288 177.536 176.300 -0.087 0.000 1.641 180 R CA -0.214 55.919 56.100 0.054 0.000 1.390 180 R CB 0.163 30.529 30.300 0.109 0.000 1.341 180 R HN 0.243 nan 8.270 nan 0.000 0.728 181 R N 1.889 122.244 120.500 -0.242 0.000 2.105 181 R HA -0.101 4.239 4.340 0.000 0.000 0.239 181 R C -0.864 175.225 176.300 -0.350 0.000 1.135 181 R CA 1.298 57.038 56.100 -0.600 0.000 0.967 181 R CB -0.496 29.481 30.300 -0.538 0.000 0.861 181 R HN 0.262 nan 8.270 nan 0.000 0.442 182 P HA -0.130 nan 4.420 nan 0.000 0.215 182 P C 0.345 177.580 177.300 -0.109 0.000 1.153 182 P CA 1.381 64.409 63.100 -0.120 0.000 0.853 182 P CB -0.038 31.632 31.700 -0.051 0.000 0.788 183 D N -1.957 118.398 120.400 -0.075 0.000 2.144 183 D HA -0.188 4.452 4.640 0.000 0.000 0.199 183 D C 1.854 178.014 176.300 -0.233 0.000 0.984 183 D CA 1.093 55.090 54.000 -0.004 0.000 0.834 183 D CB -0.960 39.968 40.800 0.214 0.000 0.955 183 D HN 0.215 nan 8.370 nan 0.000 0.465 184 Y N 1.585 121.392 120.300 -0.821 0.000 2.145 184 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 184 Y C 2.145 177.734 175.900 -0.519 0.000 1.145 184 Y CA 1.185 58.531 58.100 -1.257 0.000 1.148 184 Y CB -0.549 37.127 38.460 -1.307 0.000 0.981 184 Y HN -0.107 nan 8.280 nan 0.000 0.507 185 I N 0.221 120.477 120.570 -0.524 0.000 2.264 185 I HA -0.325 3.845 4.170 0.000 0.000 0.248 185 I C 2.339 178.253 176.117 -0.338 0.000 1.111 185 I CA 1.316 62.322 61.300 -0.491 0.000 1.382 185 I CB -0.394 37.425 38.000 -0.300 0.000 1.060 185 I HN 0.146 nan 8.210 nan 0.000 0.418 186 K N 0.547 120.864 120.400 -0.137 0.000 2.057 186 K HA -0.139 4.181 4.320 0.000 0.000 0.206 186 K C 1.957 178.579 176.600 0.037 0.000 1.050 186 K CA 1.182 57.507 56.287 0.062 0.000 0.935 186 K CB -0.383 32.184 32.500 0.111 0.000 0.715 186 K HN 0.285 nan 8.250 nan 0.000 0.439 187 E N 0.284 120.490 120.200 0.009 0.000 2.153 187 E HA -0.157 4.193 4.350 0.000 0.000 0.194 187 E C 1.775 178.306 176.600 -0.115 0.000 0.988 187 E CA 0.487 56.932 56.400 0.074 0.000 0.811 187 E CB -0.342 29.571 29.700 0.355 0.000 0.746 187 E HN 0.225 nan 8.360 nan 0.000 0.466 188 F N 0.147 119.869 119.950 -0.380 0.000 2.154 188 F HA -0.209 4.318 4.527 0.000 0.000 0.301 188 F C 1.739 177.215 175.800 -0.541 0.000 1.087 188 F CA 1.316 58.987 58.000 -0.549 0.000 1.274 188 F CB -0.612 37.973 39.000 -0.692 0.000 1.009 188 F HN 0.026 nan 8.300 nan 0.000 0.485 189 W N 0.546 121.627 121.300 -0.366 0.000 2.421 189 W HA -0.186 4.474 4.660 0.000 0.000 0.270 189 W C 2.035 178.293 176.519 -0.435 0.000 1.233 189 W CA 0.585 57.683 57.345 -0.412 0.000 1.226 189 W CB -0.487 28.880 29.460 -0.155 0.000 1.121 189 W HN -0.032 nan 8.180 nan 0.000 0.579 190 N N 0.002 118.508 118.700 -0.322 0.000 2.416 190 N HA -0.076 4.664 4.740 0.000 0.000 0.177 190 N C 1.453 176.624 175.510 -0.565 0.000 1.036 190 N CA 1.608 54.357 53.050 -0.503 0.000 0.901 190 N CB 0.001 37.853 38.487 -1.058 0.000 0.976 190 N HN 0.220 nan 8.380 nan 0.000 0.444 191 V N -2.661 116.851 119.914 -0.670 0.000 3.477 191 V HA 0.296 4.416 4.120 0.000 0.000 0.297 191 V C 0.711 176.394 176.094 -0.684 0.000 1.433 191 V CA -0.447 61.478 62.300 -0.625 0.000 1.052 191 V CB 0.028 31.413 31.823 -0.730 0.000 0.895 191 V HN -0.151 nan 8.190 nan 0.000 0.438 192 V N 3.138 122.482 119.914 -0.952 0.000 2.529 192 V HA 0.314 4.434 4.120 0.000 0.000 0.292 192 V C 0.451 176.033 176.094 -0.853 0.000 1.028 192 V CA 0.183 61.821 62.300 -1.103 0.000 1.074 192 V CB 0.870 31.725 31.823 -1.614 0.000 0.958 192 V HN 0.651 nan 8.190 nan 0.000 0.481 193 N N 6.536 124.902 118.700 -0.556 0.000 2.508 193 N HA 0.118 4.858 4.740 0.000 0.000 0.253 193 N C 0.512 175.868 175.510 -0.258 0.000 1.145 193 N CA 0.084 52.947 53.050 -0.311 0.000 0.973 193 N CB 0.046 38.455 38.487 -0.130 0.000 1.305 193 N HN 0.841 nan 8.380 nan 0.000 0.506 194 W N 1.588 122.852 121.300 -0.060 0.000 2.425 194 W HA -0.078 4.582 4.660 0.000 0.000 0.277 194 W C 1.464 177.976 176.519 -0.012 0.000 1.231 194 W CA -0.159 57.159 57.345 -0.044 0.000 1.248 194 W CB 0.348 29.770 29.460 -0.063 0.000 1.117 194 W HN 0.417 nan 8.180 nan 0.000 0.568 195 D N 0.200 120.713 120.400 0.188 0.000 2.097 195 D HA -0.198 4.442 4.640 0.000 0.000 0.197 195 D C 1.828 178.204 176.300 0.126 0.000 0.984 195 D CA 1.574 55.656 54.000 0.137 0.000 0.826 195 D CB -0.540 40.316 40.800 0.094 0.000 0.973 195 D HN 0.133 nan 8.370 nan 0.000 0.460 196 E N 1.016 121.274 120.200 0.096 0.000 2.072 196 E HA -0.070 4.280 4.350 0.000 0.000 0.191 196 E C 1.889 178.564 176.600 0.126 0.000 0.985 196 E CA 1.318 57.776 56.400 0.096 0.000 0.801 196 E CB -0.337 29.404 29.700 0.068 0.000 0.750 196 E HN 0.149 nan 8.360 nan 0.000 0.452 197 A N 0.816 123.714 122.820 0.130 0.000 1.902 197 A HA -0.085 4.235 4.320 0.000 0.000 0.217 197 A C 2.452 180.179 177.584 0.239 0.000 1.181 197 A CA 2.229 54.373 52.037 0.179 0.000 0.623 197 A CB -1.072 18.061 19.000 0.222 0.000 0.818 197 A HN 0.381 nan 8.150 nan 0.000 0.443 198 A N -0.160 122.800 122.820 0.233 0.000 1.902 198 A HA 0.154 4.474 4.320 0.000 0.000 0.217 198 A C 2.526 180.264 177.584 0.256 0.000 1.181 198 A CA 2.157 54.339 52.037 0.241 0.000 0.623 198 A CB -1.078 18.028 19.000 0.177 0.000 0.818 198 A HN 1.093 nan 8.150 nan 0.000 0.443 199 A N -0.089 122.846 122.820 0.193 0.000 1.883 199 A HA -0.201 4.119 4.320 0.000 0.000 0.217 199 A C 2.254 179.958 177.584 0.199 0.000 1.186 199 A CA 1.668 53.803 52.037 0.165 0.000 0.624 199 A CB -0.488 18.590 19.000 0.130 0.000 0.822 199 A HN 0.567 nan 8.150 nan 0.000 0.444 200 R N -2.170 118.474 120.500 0.240 0.000 2.092 200 R HA -0.070 4.270 4.340 0.000 0.000 0.231 200 R C 1.982 178.533 176.300 0.419 0.000 1.119 200 R CA 1.391 57.685 56.100 0.324 0.000 0.970 200 R CB -0.456 29.991 30.300 0.246 0.000 0.864 200 R HN 0.574 nan 8.270 nan 0.000 0.440 201 F N 1.579 121.654 119.950 0.209 0.000 2.171 201 F HA -0.110 4.417 4.527 0.000 0.000 0.300 201 F C 2.214 178.095 175.800 0.135 0.000 1.090 201 F CA 1.174 59.285 58.000 0.185 0.000 1.293 201 F CB -0.364 38.716 39.000 0.133 0.000 1.013 201 F HN -0.036 nan 8.300 nan 0.000 0.486 202 A N 0.149 123.013 122.820 0.073 0.000 1.930 202 A HA 0.033 4.353 4.320 0.000 0.000 0.217 202 A C 2.407 179.946 177.584 -0.076 0.000 1.175 202 A CA 1.594 53.597 52.037 -0.057 0.000 0.627 202 A CB -1.458 17.569 19.000 0.045 0.000 0.815 202 A HN 0.455 nan 8.150 nan 0.000 0.443 203 A N -1.257 121.567 122.820 0.007 0.000 1.897 203 A HA 0.008 4.328 4.320 0.000 0.000 0.215 203 A C 1.473 178.970 177.584 -0.144 0.000 1.181 203 A CA 1.722 53.740 52.037 -0.031 0.000 0.620 203 A CB -0.348 18.678 19.000 0.045 0.000 0.821 203 A HN 0.516 nan 8.150 nan 0.000 0.443 204 K N -2.813 117.502 120.400 -0.141 0.000 3.495 204 K HA -0.247 4.073 4.320 0.000 0.000 0.315 204 K C 0.146 176.228 176.600 -0.864 0.000 1.301 204 K CA 1.673 57.759 56.287 -0.334 0.000 0.985 204 K CB -0.982 31.366 32.500 -0.253 0.000 1.244 204 K HN 0.513 nan 8.250 nan 0.000 0.433 205 K N 0.000 119.866 120.400 -0.889 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.765 56.287 -0.869 0.000 0.838 205 K CB 0.000 32.266 32.500 -0.391 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543