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 3ot7_1_B 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 0.000 174.557 174.600 -0.072 0.000 1.055 1 S CA 0.000 58.090 58.200 -0.184 0.000 1.107 1 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 2 Y N 1.254 121.567 120.300 0.022 0.000 2.299 2 Y HA 0.614 5.164 4.550 0.001 0.000 0.326 2 Y C 1.161 177.029 175.900 -0.053 0.000 1.164 2 Y CA -0.576 57.530 58.100 0.010 0.000 1.234 2 Y CB 0.992 39.393 38.460 -0.098 0.000 1.219 2 Y HN 0.742 nan 8.280 nan 0.000 0.497 3 T N 4.138 118.793 114.554 0.169 0.000 2.824 3 T HA 0.288 4.639 4.350 0.001 0.000 0.280 3 T C -0.543 174.174 174.700 0.028 0.000 0.995 3 T CA -0.727 61.414 62.100 0.068 0.000 1.009 3 T CB 0.972 69.891 68.868 0.084 0.000 0.955 3 T HN 0.417 nan 8.240 nan 0.000 0.452 4 L N 7.087 128.273 121.223 -0.061 0.000 2.638 4 L HA 0.257 4.598 4.340 0.001 0.000 0.273 4 L C -1.852 175.034 176.870 0.027 0.000 1.147 4 L CA -1.289 53.474 54.840 -0.129 0.000 0.941 4 L CB -0.271 41.656 42.059 -0.221 0.000 1.251 4 L HN 0.371 nan 8.230 nan 0.000 0.479 5 P HA 0.131 nan 4.420 nan 0.000 0.271 5 P C -0.767 176.630 177.300 0.162 0.000 1.218 5 P CA -0.351 62.854 63.100 0.175 0.000 0.780 5 P CB 0.617 32.478 31.700 0.269 0.000 0.901 6 S N 2.612 118.340 115.700 0.048 0.000 2.585 6 S HA 0.258 4.729 4.470 0.001 0.000 0.273 6 S C 0.641 175.080 174.600 -0.268 0.000 1.339 6 S CA -0.869 57.288 58.200 -0.072 0.000 1.028 6 S CB 0.110 63.263 63.200 -0.078 0.000 0.906 6 S HN 0.232 nan 8.310 nan 0.000 0.528 7 L N 1.791 122.658 121.223 -0.593 0.000 2.476 7 L HA 0.306 4.646 4.340 0.001 0.000 0.255 7 L C -1.293 175.195 176.870 -0.637 0.000 1.218 7 L CA -1.813 52.562 54.840 -0.775 0.000 0.819 7 L CB -0.809 40.581 42.059 -1.116 0.000 1.119 7 L HN 0.542 nan 8.230 nan 0.000 0.485 8 P HA 0.039 nan 4.420 nan 0.000 0.241 8 P C -1.308 175.734 177.300 -0.429 0.000 1.191 8 P CA 0.778 63.562 63.100 -0.527 0.000 0.771 8 P CB 0.196 31.692 31.700 -0.341 0.000 0.929 9 Y N -3.816 116.385 120.300 -0.164 0.000 2.689 9 Y HA 0.732 5.284 4.550 0.002 0.000 0.333 9 Y C -0.222 175.527 175.900 -0.251 0.000 1.208 9 Y CA -2.975 55.034 58.100 -0.152 0.000 1.055 9 Y CB 0.001 38.404 38.460 -0.095 0.000 1.304 9 Y HN -0.220 nan 8.280 nan 0.000 0.455 10 A N 0.084 122.929 122.820 0.041 0.000 2.429 10 A HA 0.232 4.553 4.320 0.001 0.000 0.242 10 A C -0.137 177.439 177.584 -0.015 0.000 1.088 10 A CA -0.123 51.870 52.037 -0.073 0.000 0.784 10 A CB -0.311 18.693 19.000 0.007 0.000 1.038 10 A HN 0.829 nan 8.150 nan 0.000 0.501 11 Y N -0.118 120.235 120.300 0.087 0.000 2.574 11 Y HA -0.077 4.473 4.550 -0.000 0.000 0.294 11 Y C 1.424 177.388 175.900 0.106 0.000 1.142 11 Y CA 1.580 59.738 58.100 0.096 0.000 1.314 11 Y CB -0.057 38.442 38.460 0.064 0.000 0.991 11 Y HN 0.756 nan 8.280 nan 0.000 0.555 12 D N -1.834 118.680 120.400 0.191 0.000 2.402 12 D HA 0.181 4.821 4.640 0.001 0.000 0.216 12 D C 1.587 177.919 176.300 0.054 0.000 1.128 12 D CA 0.457 54.531 54.000 0.123 0.000 0.833 12 D CB -0.375 40.482 40.800 0.094 0.000 0.971 12 D HN 0.094 nan 8.370 nan 0.000 0.503 13 A N 0.318 123.152 122.820 0.024 0.000 2.121 13 A HA 0.083 4.404 4.320 0.001 0.000 0.218 13 A C 1.850 179.342 177.584 -0.153 0.000 1.154 13 A CA 0.577 52.568 52.037 -0.077 0.000 0.679 13 A CB -0.443 18.488 19.000 -0.115 0.000 0.795 13 A HN 0.363 nan 8.150 nan 0.000 0.458 14 L N -0.312 120.848 121.223 -0.105 0.000 2.728 14 L HA 0.153 4.493 4.340 0.001 0.000 0.238 14 L C 0.054 176.939 176.870 0.025 0.000 1.143 14 L CA -0.400 54.397 54.840 -0.071 0.000 0.937 14 L CB -0.070 41.956 42.059 -0.056 0.000 1.225 14 L HN 0.197 nan 8.230 nan 0.000 0.507 15 E N 2.126 122.325 120.200 -0.003 0.000 2.408 15 E HA 0.046 4.396 4.350 0.001 0.000 0.259 15 E C -1.639 174.793 176.600 -0.281 0.000 1.110 15 E CA -1.300 55.057 56.400 -0.070 0.000 0.929 15 E CB 0.559 30.241 29.700 -0.030 0.000 0.971 15 E HN -0.032 nan 8.360 nan 0.000 0.438 16 P HA 0.050 nan 4.420 nan 0.000 0.256 16 P C 0.361 177.540 177.300 -0.201 0.000 1.384 16 P CA 0.484 63.416 63.100 -0.281 0.000 0.879 16 P CB 0.224 31.784 31.700 -0.233 0.000 1.403 17 H N -0.497 118.647 119.070 0.123 0.000 2.284 17 H HA 0.154 4.711 4.556 0.002 0.000 0.314 17 H C 0.403 176.054 175.328 0.537 0.000 1.058 17 H CA 0.525 56.703 56.048 0.218 0.000 1.394 17 H CB -0.624 29.138 29.762 0.000 0.000 1.431 17 H HN 0.067 nan 8.280 nan 0.000 0.537 18 F N 3.830 123.986 119.950 0.344 0.000 2.405 18 F HA 0.135 4.661 4.527 -0.001 0.000 0.355 18 F C 0.527 176.480 175.800 0.254 0.000 1.121 18 F CA -1.977 56.248 58.000 0.375 0.000 1.112 18 F CB 0.501 39.717 39.000 0.360 0.000 1.126 18 F HN 0.155 nan 8.300 nan 0.000 0.481 19 D N 3.584 124.217 120.400 0.389 0.000 2.425 19 D HA 0.003 4.644 4.640 0.001 0.000 0.247 19 D C 0.760 177.198 176.300 0.230 0.000 1.147 19 D CA -0.258 53.875 54.000 0.222 0.000 0.879 19 D CB 1.093 41.966 40.800 0.122 0.000 1.179 19 D HN 0.675 nan 8.370 nan 0.000 0.456 20 K N 2.054 122.564 120.400 0.183 0.000 2.113 20 K HA -0.321 4.000 4.320 0.001 0.000 0.208 20 K C 1.909 178.593 176.600 0.141 0.000 1.047 20 K CA 1.158 57.560 56.287 0.191 0.000 0.928 20 K CB -0.246 32.348 32.500 0.156 0.000 0.716 20 K HN 0.517 nan 8.250 nan 0.000 0.446 21 Q N 0.912 120.769 119.800 0.096 0.000 2.084 21 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 21 Q C 1.677 177.724 176.000 0.078 0.000 0.978 21 Q CA 2.130 57.964 55.803 0.051 0.000 0.844 21 Q CB -0.095 28.666 28.738 0.037 0.000 0.898 21 Q HN 0.445 nan 8.270 nan 0.000 0.426 22 T N 1.023 115.662 114.554 0.143 0.000 2.821 22 T HA -0.113 4.238 4.350 0.001 0.000 0.267 22 T C 1.829 176.722 174.700 0.322 0.000 1.046 22 T CA 1.190 63.412 62.100 0.204 0.000 1.139 22 T CB -0.059 68.929 68.868 0.201 0.000 0.871 22 T HN 0.259 nan 8.240 nan 0.000 0.454 23 M N 1.180 120.988 119.600 0.346 0.000 2.082 23 M HA -0.116 4.365 4.480 0.001 0.000 0.258 23 M C 2.311 178.768 176.300 0.262 0.000 1.069 23 M CA 1.612 57.170 55.300 0.430 0.000 1.102 23 M CB -1.130 31.755 32.600 0.475 0.000 1.336 23 M HN 0.371 nan 8.290 nan 0.000 0.404 24 E N 0.524 120.668 120.200 -0.093 0.000 2.051 24 E HA -0.152 4.199 4.350 0.001 0.000 0.192 24 E C 2.046 178.541 176.600 -0.174 0.000 0.991 24 E CA 1.163 57.187 56.400 -0.625 0.000 0.799 24 E CB -0.007 29.234 29.700 -0.764 0.000 0.748 24 E HN 0.476 nan 8.360 nan 0.000 0.449 25 I N 0.043 120.604 120.570 -0.015 0.000 2.252 25 I HA -0.265 3.906 4.170 0.001 0.000 0.245 25 I C 2.555 178.802 176.117 0.216 0.000 1.102 25 I CA 1.414 62.739 61.300 0.041 0.000 1.385 25 I CB -0.517 37.517 38.000 0.057 0.000 1.064 25 I HN 0.315 nan 8.210 nan 0.000 0.414 26 H N -0.257 118.979 119.070 0.277 0.000 2.352 26 H HA -0.265 4.291 4.556 0.000 0.000 0.299 26 H C 2.439 178.092 175.328 0.542 0.000 1.097 26 H CA 1.904 58.236 56.048 0.474 0.000 1.311 26 H CB 0.108 30.261 29.762 0.652 0.000 1.377 26 H HN 0.397 nan 8.280 nan 0.000 0.504 27 H N -0.539 118.756 119.070 0.375 0.000 2.306 27 H HA -0.078 4.478 4.556 0.001 0.000 0.307 27 H C 2.223 177.630 175.328 0.131 0.000 1.061 27 H CA 1.705 57.891 56.048 0.230 0.000 1.359 27 H CB 0.111 29.817 29.762 -0.092 0.000 1.407 27 H HN 0.495 nan 8.280 nan 0.000 0.517 28 T N -1.220 113.270 114.554 -0.105 0.000 3.055 28 T HA 0.022 4.373 4.350 0.001 0.000 0.265 28 T C 1.534 176.117 174.700 -0.195 0.000 1.111 28 T CA 0.443 62.405 62.100 -0.229 0.000 1.118 28 T CB 0.247 69.022 68.868 -0.156 0.000 0.909 28 T HN 0.154 nan 8.240 nan 0.000 0.501 29 K N 0.259 120.558 120.400 -0.169 0.000 2.313 29 K HA 0.241 4.561 4.320 0.001 0.000 0.215 29 K C 2.341 178.725 176.600 -0.359 0.000 1.109 29 K CA 0.596 56.713 56.287 -0.284 0.000 0.895 29 K CB -0.678 31.596 32.500 -0.377 0.000 1.234 29 K HN 0.351 nan 8.250 nan 0.000 0.463 30 H N 0.662 119.594 119.070 -0.228 0.000 2.299 30 H HA -0.075 4.481 4.556 0.000 0.000 0.302 30 H C 2.222 177.215 175.328 -0.559 0.000 1.078 30 H CA 1.686 57.445 56.048 -0.482 0.000 1.323 30 H CB -0.292 29.153 29.762 -0.529 0.000 1.381 30 H HN 0.433 nan 8.280 nan 0.000 0.498 31 H N 0.507 119.471 119.070 -0.176 0.000 2.353 31 H HA -0.174 4.383 4.556 0.001 0.000 0.300 31 H C 2.523 177.800 175.328 -0.086 0.000 1.090 31 H CA 1.303 57.306 56.048 -0.075 0.000 1.327 31 H CB 0.411 30.342 29.762 0.282 0.000 1.383 31 H HN 0.197 nan 8.280 nan 0.000 0.508 32 Q N 0.223 119.972 119.800 -0.085 0.000 2.135 32 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 32 Q C 2.147 178.066 176.000 -0.136 0.000 0.981 32 Q CA 2.326 58.028 55.803 -0.168 0.000 0.856 32 Q CB -0.332 28.283 28.738 -0.206 0.000 0.902 32 Q HN 0.342 nan 8.270 nan 0.000 0.425 33 T N -0.102 114.319 114.554 -0.221 0.000 2.777 33 T HA -0.105 4.245 4.350 0.001 0.000 0.266 33 T C 1.047 175.685 174.700 -0.103 0.000 1.040 33 T CA 1.355 63.322 62.100 -0.221 0.000 1.141 33 T CB -0.383 68.280 68.868 -0.342 0.000 0.868 33 T HN 0.337 nan 8.240 nan 0.000 0.444 34 Y N 1.254 121.583 120.300 0.048 0.000 2.145 34 Y HA -0.086 4.464 4.550 0.001 0.000 0.286 34 Y C 2.602 178.563 175.900 0.102 0.000 1.145 34 Y CA -0.256 57.898 58.100 0.090 0.000 1.148 34 Y CB -1.412 37.117 38.460 0.115 0.000 0.981 34 Y HN -0.007 nan 8.280 nan 0.000 0.507 35 V N 0.786 120.828 119.914 0.212 0.000 2.282 35 V HA -0.356 3.764 4.120 0.001 0.000 0.249 35 V C 2.097 178.225 176.094 0.056 0.000 1.057 35 V CA 2.235 64.561 62.300 0.043 0.000 1.032 35 V CB -0.696 31.056 31.823 -0.119 0.000 0.645 35 V HN 0.430 nan 8.190 nan 0.000 0.447 36 N N 0.688 119.401 118.700 0.022 0.000 2.084 36 N HA -0.136 4.604 4.740 0.001 0.000 0.190 36 N C 1.648 177.181 175.510 0.039 0.000 1.030 36 N CA 1.569 54.624 53.050 0.009 0.000 0.849 36 N CB -0.660 37.814 38.487 -0.022 0.000 1.012 36 N HN 0.477 nan 8.380 nan 0.000 0.423 37 N N 0.809 119.551 118.700 0.071 0.000 2.270 37 N HA -0.000 4.740 4.740 0.001 0.000 0.181 37 N C 1.572 177.146 175.510 0.106 0.000 1.016 37 N CA 0.868 53.970 53.050 0.086 0.000 0.870 37 N CB -0.278 38.276 38.487 0.112 0.000 0.979 37 N HN 0.234 nan 8.380 nan 0.000 0.431 38 A N 1.707 124.619 122.820 0.155 0.000 1.855 38 A HA -0.122 4.199 4.320 0.001 0.000 0.215 38 A C 2.069 179.708 177.584 0.092 0.000 1.191 38 A CA 1.270 53.417 52.037 0.184 0.000 0.613 38 A CB -0.492 18.718 19.000 0.350 0.000 0.829 38 A HN 0.197 nan 8.150 nan 0.000 0.442 39 N N 0.517 119.248 118.700 0.051 0.000 2.104 39 N HA -0.135 4.606 4.740 0.001 0.000 0.190 39 N C 1.892 177.386 175.510 -0.026 0.000 1.024 39 N CA 1.617 54.640 53.050 -0.044 0.000 0.853 39 N CB -0.615 37.846 38.487 -0.042 0.000 1.008 39 N HN 0.475 nan 8.380 nan 0.000 0.424 40 A N 0.962 123.783 122.820 0.003 0.000 1.902 40 A HA -0.010 4.311 4.320 0.001 0.000 0.217 40 A C 2.341 179.928 177.584 0.005 0.000 1.181 40 A CA 2.029 54.068 52.037 0.003 0.000 0.623 40 A CB -0.864 18.142 19.000 0.012 0.000 0.818 40 A HN 0.324 nan 8.150 nan 0.000 0.443 41 A N -0.766 122.064 122.820 0.016 0.000 2.015 41 A HA 0.071 4.391 4.320 0.001 0.000 0.219 41 A C 2.003 179.586 177.584 -0.000 0.000 1.163 41 A CA 1.325 53.369 52.037 0.012 0.000 0.646 41 A CB -0.443 18.571 19.000 0.023 0.000 0.806 41 A HN 0.467 nan 8.150 nan 0.000 0.448 42 L N -0.879 120.337 121.223 -0.011 0.000 2.509 42 L HA -0.015 4.326 4.340 0.001 0.000 0.222 42 L C 2.285 179.147 176.870 -0.015 0.000 1.123 42 L CA 0.606 55.434 54.840 -0.020 0.000 0.856 42 L CB -0.219 41.791 42.059 -0.082 0.000 0.985 42 L HN 0.558 nan 8.230 nan 0.000 0.456 43 E N 0.863 121.053 120.200 -0.016 0.000 2.114 43 E HA -0.284 4.066 4.350 0.001 0.000 0.199 43 E C 1.818 178.421 176.600 0.004 0.000 1.008 43 E CA 1.871 58.264 56.400 -0.012 0.000 0.810 43 E CB 0.111 29.806 29.700 -0.009 0.000 0.739 43 E HN 0.490 nan 8.360 nan 0.000 0.456 44 S N -0.595 115.113 115.700 0.014 0.000 2.634 44 S HA 0.121 4.592 4.470 0.001 0.000 0.221 44 S C 0.323 174.954 174.600 0.052 0.000 0.952 44 S CA -0.351 57.865 58.200 0.026 0.000 0.930 44 S CB 0.427 63.640 63.200 0.022 0.000 0.780 44 S HN 0.103 nan 8.310 nan 0.000 0.498 45 L N 1.799 123.063 121.223 0.068 0.000 2.637 45 L HA 0.497 4.838 4.340 0.001 0.000 0.241 45 L C -2.172 174.776 176.870 0.129 0.000 1.398 45 L CA -1.940 52.989 54.840 0.148 0.000 0.895 45 L CB 1.418 43.596 42.059 0.197 0.000 1.183 45 L HN -0.038 nan 8.230 nan 0.000 0.497 46 P HA -0.168 nan 4.420 nan 0.000 0.215 46 P C 1.332 178.638 177.300 0.011 0.000 1.153 46 P CA 1.085 64.201 63.100 0.027 0.000 0.853 46 P CB 0.306 32.011 31.700 0.009 0.000 0.788 47 E N -0.485 119.702 120.200 -0.022 0.000 2.150 47 E HA -0.168 4.183 4.350 0.001 0.000 0.193 47 E C 1.697 178.161 176.600 -0.227 0.000 0.985 47 E CA 1.394 57.700 56.400 -0.158 0.000 0.814 47 E CB -1.331 28.209 29.700 -0.268 0.000 0.752 47 E HN 0.262 nan 8.360 nan 0.000 0.466 48 F N 1.688 121.644 119.950 0.011 0.000 2.270 48 F HA 0.253 4.780 4.527 0.001 0.000 0.295 48 F C 2.730 178.541 175.800 0.019 0.000 1.087 48 F CA 0.827 58.841 58.000 0.024 0.000 1.365 48 F CB -0.520 38.496 39.000 0.027 0.000 1.056 48 F HN 0.094 nan 8.300 nan 0.000 0.506 49 A N 0.201 123.107 122.820 0.143 0.000 2.070 49 A HA -0.175 4.146 4.320 0.001 0.000 0.220 49 A C 1.945 179.536 177.584 0.011 0.000 1.159 49 A CA 1.634 53.673 52.037 0.002 0.000 0.656 49 A CB -0.696 18.272 19.000 -0.054 0.000 0.800 49 A HN 0.315 nan 8.150 nan 0.000 0.453 50 N N -0.013 118.707 118.700 0.034 0.000 2.309 50 N HA -0.005 4.735 4.740 0.001 0.000 0.182 50 N C 0.500 176.057 175.510 0.078 0.000 1.018 50 N CA 0.502 53.574 53.050 0.035 0.000 0.876 50 N CB -0.406 38.082 38.487 0.003 0.000 0.972 50 N HN 0.487 nan 8.380 nan 0.000 0.434 51 L N 1.570 122.861 121.223 0.113 0.000 2.436 51 L HA 0.239 4.579 4.340 0.001 0.000 0.265 51 L C -1.911 175.088 176.870 0.214 0.000 1.168 51 L CA -1.703 53.220 54.840 0.138 0.000 0.815 51 L CB 0.021 42.168 42.059 0.148 0.000 1.109 51 L HN -0.155 nan 8.230 nan 0.000 0.462 52 P HA -0.068 nan 4.420 nan 0.000 0.267 52 P C 0.694 178.084 177.300 0.149 0.000 1.200 52 P CA -0.097 63.099 63.100 0.160 0.000 0.772 52 P CB 0.777 32.530 31.700 0.089 0.000 0.855 53 V N 2.498 122.435 119.914 0.038 0.000 2.392 53 V HA -0.278 3.842 4.120 0.001 0.000 0.249 53 V C 1.636 177.700 176.094 -0.051 0.000 1.059 53 V CA 2.166 64.404 62.300 -0.102 0.000 1.051 53 V CB -0.896 30.600 31.823 -0.546 0.000 0.658 53 V HN 0.504 nan 8.190 nan 0.000 0.455 54 E N 0.031 120.194 120.200 -0.062 0.000 2.204 54 E HA -0.228 4.123 4.350 0.001 0.000 0.195 54 E C 2.130 178.734 176.600 0.005 0.000 0.990 54 E CA 1.563 57.935 56.400 -0.046 0.000 0.821 54 E CB -0.174 29.511 29.700 -0.026 0.000 0.750 54 E HN 0.834 nan 8.360 nan 0.000 0.477 55 E N 0.053 120.278 120.200 0.043 0.000 2.122 55 E HA -0.098 4.253 4.350 0.001 0.000 0.190 55 E C 1.901 178.555 176.600 0.090 0.000 0.977 55 E CA 0.168 56.604 56.400 0.060 0.000 0.820 55 E CB 0.038 29.776 29.700 0.065 0.000 0.770 55 E HN 0.186 nan 8.360 nan 0.000 0.462 56 L N 1.993 123.294 121.223 0.129 0.000 2.042 56 L HA -0.161 4.179 4.340 0.001 0.000 0.210 56 L C 2.253 179.191 176.870 0.114 0.000 1.076 56 L CA 1.803 56.752 54.840 0.182 0.000 0.749 56 L CB -0.514 41.698 42.059 0.256 0.000 0.893 56 L HN 0.426 nan 8.230 nan 0.000 0.432 57 I N -3.100 117.503 120.570 0.056 0.000 3.176 57 I HA -0.071 4.100 4.170 0.001 0.000 0.275 57 I C 1.727 177.846 176.117 0.003 0.000 1.298 57 I CA 1.195 62.502 61.300 0.011 0.000 1.445 57 I CB -1.123 36.852 38.000 -0.042 0.000 1.075 57 I HN 0.420 nan 8.210 nan 0.000 0.482 58 T N -2.492 112.077 114.554 0.025 0.000 3.107 58 T HA 0.204 4.555 4.350 0.001 0.000 0.249 58 T C 1.113 175.842 174.700 0.048 0.000 1.096 58 T CA 0.053 62.166 62.100 0.022 0.000 1.012 58 T CB -0.091 68.791 68.868 0.022 0.000 0.977 58 T HN 0.317 nan 8.240 nan 0.000 0.527 59 K N 0.256 120.704 120.400 0.081 0.000 2.564 59 K HA 0.516 4.837 4.320 0.001 0.000 0.205 59 K C 1.185 177.834 176.600 0.082 0.000 1.053 59 K CA -0.152 56.210 56.287 0.125 0.000 1.072 59 K CB 0.123 32.768 32.500 0.241 0.000 0.822 59 K HN 0.228 nan 8.250 nan 0.000 0.497 60 L N 0.329 121.565 121.223 0.022 0.000 2.131 60 L HA -0.198 4.143 4.340 0.001 0.000 0.210 60 L C 0.990 177.842 176.870 -0.030 0.000 1.092 60 L CA 1.079 55.901 54.840 -0.030 0.000 0.759 60 L CB -0.139 41.907 42.059 -0.021 0.000 0.903 60 L HN 0.231 nan 8.230 nan 0.000 0.435 61 D N -0.693 119.711 120.400 0.006 0.000 2.312 61 D HA -0.120 4.521 4.640 0.001 0.000 0.211 61 D C 2.235 178.552 176.300 0.027 0.000 0.964 61 D CA 0.649 54.656 54.000 0.011 0.000 0.877 61 D CB 0.056 40.868 40.800 0.019 0.000 0.924 61 D HN 0.267 nan 8.370 nan 0.000 0.515 62 Q N -0.157 119.679 119.800 0.061 0.000 2.398 62 Q HA 0.126 4.467 4.340 0.001 0.000 0.204 62 Q C 0.877 176.934 176.000 0.096 0.000 0.932 62 Q CA 0.015 55.902 55.803 0.141 0.000 0.916 62 Q CB 0.390 29.299 28.738 0.284 0.000 1.024 62 Q HN 0.346 nan 8.270 nan 0.000 0.504 63 L N 1.995 123.133 121.223 -0.143 0.000 2.473 63 L HA 0.086 4.426 4.340 0.001 0.000 0.268 63 L C -1.915 174.879 176.870 -0.127 0.000 1.215 63 L CA -1.665 52.961 54.840 -0.357 0.000 0.823 63 L CB -0.334 41.468 42.059 -0.430 0.000 1.099 63 L HN -0.075 nan 8.230 nan 0.000 0.483 64 P HA -0.051 nan 4.420 nan 0.000 0.267 64 P C -0.027 177.245 177.300 -0.046 0.000 1.200 64 P CA 0.105 63.182 63.100 -0.038 0.000 0.772 64 P CB 0.682 32.367 31.700 -0.026 0.000 0.855 65 A N 3.631 126.439 122.820 -0.020 0.000 1.917 65 A HA -0.228 4.092 4.320 0.001 0.000 0.219 65 A C 1.641 179.214 177.584 -0.018 0.000 1.182 65 A CA 2.175 54.202 52.037 -0.017 0.000 0.633 65 A CB -1.258 17.740 19.000 -0.005 0.000 0.819 65 A HN 0.674 nan 8.150 nan 0.000 0.448 66 D N -1.258 119.133 120.400 -0.015 0.000 2.378 66 D HA -0.067 4.573 4.640 0.001 0.000 0.227 66 D C 1.156 177.445 176.300 -0.018 0.000 1.012 66 D CA 0.692 54.686 54.000 -0.010 0.000 0.905 66 D CB -0.083 40.715 40.800 -0.004 0.000 0.895 66 D HN 0.328 nan 8.370 nan 0.000 0.532 67 K N 0.216 120.593 120.400 -0.040 0.000 2.360 67 K HA 0.071 4.392 4.320 0.001 0.000 0.196 67 K C 1.797 178.361 176.600 -0.059 0.000 1.049 67 K CA -0.135 56.119 56.287 -0.055 0.000 1.049 67 K CB 0.644 33.083 32.500 -0.102 0.000 0.881 67 K HN 0.161 nan 8.250 nan 0.000 0.542 68 K N 1.263 121.630 120.400 -0.055 0.000 2.026 68 K HA -0.103 4.218 4.320 0.001 0.000 0.208 68 K C 1.602 178.190 176.600 -0.019 0.000 1.048 68 K CA 1.782 58.039 56.287 -0.050 0.000 0.929 68 K CB 0.110 32.588 32.500 -0.036 0.000 0.713 68 K HN -0.077 nan 8.250 nan 0.000 0.439 69 T N 0.688 115.242 114.554 -0.001 0.000 2.770 69 T HA -0.109 4.242 4.350 0.001 0.000 0.263 69 T C 1.754 176.475 174.700 0.035 0.000 1.039 69 T CA 1.149 63.261 62.100 0.021 0.000 1.142 69 T CB -0.174 68.710 68.868 0.027 0.000 0.868 69 T HN 0.110 nan 8.240 nan 0.000 0.435 70 V N 1.089 121.022 119.914 0.032 0.000 2.392 70 V HA -0.092 4.029 4.120 0.001 0.000 0.249 70 V C 2.137 178.267 176.094 0.060 0.000 1.059 70 V CA 1.630 63.961 62.300 0.052 0.000 1.051 70 V CB -0.405 31.444 31.823 0.044 0.000 0.658 70 V HN 0.462 nan 8.190 nan 0.000 0.455 71 L N -0.535 120.709 121.223 0.034 0.000 2.162 71 L HA 0.005 4.346 4.340 0.001 0.000 0.205 71 L C 2.674 179.570 176.870 0.044 0.000 1.086 71 L CA 1.469 56.338 54.840 0.048 0.000 0.778 71 L CB -0.623 41.444 42.059 0.012 0.000 0.928 71 L HN 0.290 nan 8.230 nan 0.000 0.446 72 R N 0.689 121.202 120.500 0.022 0.000 2.115 72 R HA -0.238 4.103 4.340 0.001 0.000 0.239 72 R C 2.041 178.356 176.300 0.026 0.000 1.133 72 R CA 2.352 58.462 56.100 0.018 0.000 0.935 72 R CB -0.218 30.092 30.300 0.018 0.000 0.853 72 R HN 0.371 nan 8.270 nan 0.000 0.433 73 N N 0.332 119.062 118.700 0.050 0.000 2.106 73 N HA -0.117 4.624 4.740 0.001 0.000 0.188 73 N C 1.361 176.870 175.510 -0.001 0.000 1.029 73 N CA 1.445 54.530 53.050 0.058 0.000 0.848 73 N CB -0.445 38.114 38.487 0.120 0.000 1.007 73 N HN 0.381 nan 8.380 nan 0.000 0.423 74 N N 0.517 119.260 118.700 0.073 0.000 2.305 74 N HA 0.087 4.827 4.740 0.001 0.000 0.179 74 N C 1.616 177.213 175.510 0.144 0.000 1.019 74 N CA 0.701 53.833 53.050 0.136 0.000 0.869 74 N CB -0.051 38.566 38.487 0.217 0.000 1.000 74 N HN 0.146 nan 8.380 nan 0.000 0.431 75 A N 1.139 124.045 122.820 0.144 0.000 1.930 75 A HA 0.043 4.363 4.320 0.001 0.000 0.217 75 A C 2.319 179.914 177.584 0.017 0.000 1.175 75 A CA 1.803 53.929 52.037 0.148 0.000 0.627 75 A CB -1.151 17.957 19.000 0.180 0.000 0.815 75 A HN 0.327 nan 8.150 nan 0.000 0.443 76 G N -0.256 108.526 108.800 -0.030 0.000 2.491 76 G HA2 -0.065 3.896 3.960 0.001 0.000 0.218 76 G HA3 -0.065 3.896 3.960 0.001 0.000 0.218 76 G C 1.575 176.371 174.900 -0.174 0.000 1.180 76 G CA 1.365 46.400 45.100 -0.109 0.000 0.774 76 G HN 0.715 nan 8.290 nan 0.000 0.562 77 G N -0.038 108.617 108.800 -0.240 0.000 2.446 77 G HA2 -0.295 3.665 3.960 0.001 0.000 0.217 77 G HA3 -0.295 3.665 3.960 0.001 0.000 0.217 77 G C 1.648 176.535 174.900 -0.022 0.000 1.168 77 G CA 1.528 46.373 45.100 -0.425 0.000 0.771 77 G HN 0.580 nan 8.290 nan 0.000 0.551 78 H N 1.322 120.382 119.070 -0.016 0.000 2.326 78 H HA 0.164 4.720 4.556 0.001 0.000 0.301 78 H C 2.635 177.946 175.328 -0.029 0.000 1.081 78 H CA 1.804 57.909 56.048 0.095 0.000 1.334 78 H CB -0.519 29.303 29.762 0.100 0.000 1.385 78 H HN 0.265 nan 8.280 nan 0.000 0.504 79 A N 0.705 123.359 122.820 -0.278 0.000 1.877 79 A HA -0.201 4.119 4.320 0.001 0.000 0.216 79 A C 2.289 179.681 177.584 -0.319 0.000 1.186 79 A CA 1.681 53.504 52.037 -0.356 0.000 0.620 79 A CB -0.464 18.369 19.000 -0.278 0.000 0.822 79 A HN 0.547 nan 8.150 nan 0.000 0.443 80 N N -0.406 118.069 118.700 -0.375 0.000 2.120 80 N HA -0.142 4.598 4.740 0.001 0.000 0.188 80 N C 1.519 176.672 175.510 -0.594 0.000 1.024 80 N CA 1.833 54.502 53.050 -0.636 0.000 0.852 80 N CB -0.687 37.095 38.487 -1.175 0.000 1.003 80 N HN 0.720 nan 8.380 nan 0.000 0.424 81 H N -0.063 118.730 119.070 -0.463 0.000 2.428 81 H HA 0.156 4.712 4.556 0.000 0.000 0.296 81 H C 2.090 177.089 175.328 -0.548 0.000 1.062 81 H CA 1.279 56.961 56.048 -0.610 0.000 1.350 81 H CB 0.018 29.228 29.762 -0.919 0.000 1.403 81 H HN 0.112 nan 8.280 nan 0.000 0.533 82 S N 0.237 115.874 115.700 -0.104 0.000 2.368 82 S HA -0.139 4.331 4.470 0.001 0.000 0.225 82 S C 2.163 176.789 174.600 0.044 0.000 1.030 82 S CA 1.026 59.294 58.200 0.114 0.000 0.999 82 S CB -0.335 62.862 63.200 -0.005 0.000 0.844 82 S HN 0.329 nan 8.310 nan 0.000 0.459 83 L N 0.252 121.446 121.223 -0.048 0.000 2.017 83 L HA -0.107 4.234 4.340 0.001 0.000 0.208 83 L C 2.195 179.125 176.870 0.100 0.000 1.073 83 L CA 1.488 56.339 54.840 0.018 0.000 0.745 83 L CB -0.331 41.724 42.059 -0.006 0.000 0.894 83 L HN 0.231 nan 8.230 nan 0.000 0.432 84 F N 0.022 119.862 119.950 -0.184 0.000 2.069 84 F HA -0.254 4.274 4.527 0.001 0.000 0.298 84 F C 1.958 177.785 175.800 0.044 0.000 1.113 84 F CA 1.731 59.652 58.000 -0.131 0.000 1.214 84 F CB -0.933 37.857 39.000 -0.350 0.000 0.978 84 F HN 0.150 nan 8.300 nan 0.000 0.474 85 W N 0.548 121.964 121.300 0.194 0.000 2.335 85 W HA -0.189 4.471 4.660 0.000 0.000 0.311 85 W C 2.507 179.070 176.519 0.074 0.000 1.213 85 W CA 1.004 58.401 57.345 0.086 0.000 1.274 85 W CB -0.713 28.781 29.460 0.057 0.000 1.148 85 W HN -0.142 nan 8.180 nan 0.000 0.498 86 K N -0.106 120.461 120.400 0.279 0.000 2.211 86 K HA -0.102 4.218 4.320 0.001 0.000 0.204 86 K C 2.066 178.750 176.600 0.140 0.000 1.047 86 K CA 1.237 57.630 56.287 0.176 0.000 0.935 86 K CB -0.626 31.956 32.500 0.135 0.000 0.728 86 K HN 0.252 nan 8.250 nan 0.000 0.452 87 G N 0.416 109.286 108.800 0.117 0.000 3.141 87 G HA2 0.138 4.099 3.960 0.001 0.000 0.218 87 G HA3 0.138 4.099 3.960 0.001 0.000 0.218 87 G C 0.108 174.989 174.900 -0.032 0.000 1.170 87 G CA -0.173 44.962 45.100 0.058 0.000 0.769 87 G HN -0.002 nan 8.290 nan 0.000 0.546 88 L N 0.111 121.334 121.223 0.001 0.000 2.346 88 L HA 0.697 5.038 4.340 0.001 0.000 0.276 88 L C -0.248 176.569 176.870 -0.088 0.000 1.006 88 L CA -0.865 53.907 54.840 -0.112 0.000 0.817 88 L CB 2.414 44.397 42.059 -0.127 0.000 1.272 88 L HN -0.028 nan 8.230 nan 0.000 0.421 89 K N 2.944 123.211 120.400 -0.221 0.000 2.633 89 K HA 0.245 4.566 4.320 0.001 0.000 0.268 89 K C -1.585 174.902 176.600 -0.188 0.000 1.005 89 K CA -0.732 55.452 56.287 -0.171 0.000 0.976 89 K CB 1.534 34.005 32.500 -0.049 0.000 1.372 89 K HN 0.465 nan 8.250 nan 0.000 0.420 90 K N 0.761 121.063 120.400 -0.162 0.000 2.138 90 K HA 0.287 4.607 4.320 0.001 0.000 0.251 90 K C 0.689 177.254 176.600 -0.058 0.000 1.015 90 K CA 0.967 57.185 56.287 -0.114 0.000 0.917 90 K CB 0.598 33.059 32.500 -0.065 0.000 1.021 90 K HN 0.858 nan 8.250 nan 0.000 0.485 91 G N 1.228 110.006 108.800 -0.036 0.000 2.233 91 G HA2 -0.291 3.670 3.960 0.001 0.000 0.270 91 G HA3 -0.291 3.670 3.960 0.001 0.000 0.270 91 G C 0.209 175.119 174.900 0.018 0.000 1.011 91 G CA 0.955 46.053 45.100 -0.004 0.000 0.762 91 G HN 0.701 nan 8.290 nan 0.000 0.511 92 T N -2.670 111.906 114.554 0.038 0.000 2.899 92 T HA 0.661 5.011 4.350 0.001 0.000 0.284 92 T C 0.107 174.898 174.700 0.153 0.000 1.004 92 T CA 0.303 62.462 62.100 0.099 0.000 1.043 92 T CB 2.440 71.385 68.868 0.128 0.000 1.013 92 T HN 0.890 nan 8.240 nan 0.000 0.518 93 T N 1.861 116.482 114.554 0.111 0.000 2.841 93 T HA 0.438 4.788 4.350 0.001 0.000 0.285 93 T C -0.753 173.875 174.700 -0.120 0.000 0.991 93 T CA -0.891 61.208 62.100 -0.002 0.000 0.966 93 T CB 0.800 69.644 68.868 -0.040 0.000 0.962 93 T HN 0.717 nan 8.240 nan 0.000 0.438 94 L N 6.770 127.706 121.223 -0.478 0.000 2.530 94 L HA 0.394 4.735 4.340 0.001 0.000 0.273 94 L C 0.194 176.825 176.870 -0.398 0.000 1.141 94 L CA 0.894 55.301 54.840 -0.722 0.000 0.905 94 L CB -0.411 40.793 42.059 -1.426 0.000 1.202 94 L HN 0.875 nan 8.230 nan 0.000 0.473 95 Q N 3.942 123.589 119.800 -0.255 0.000 2.975 95 Q HA 0.765 5.106 4.340 0.001 0.000 0.352 95 Q C 0.450 176.371 176.000 -0.132 0.000 0.817 95 Q CA -0.709 54.992 55.803 -0.169 0.000 0.830 95 Q CB 0.227 28.903 28.738 -0.103 0.000 1.346 95 Q HN 0.804 nan 8.270 nan 0.000 0.505 96 G N 0.905 109.655 108.800 -0.083 0.000 2.581 96 G HA2 -0.342 3.619 3.960 0.001 0.000 0.291 96 G HA3 -0.342 3.619 3.960 0.001 0.000 0.291 96 G C -0.007 174.856 174.900 -0.062 0.000 1.277 96 G CA 0.770 45.841 45.100 -0.049 0.000 0.959 96 G HN 0.778 nan 8.290 nan 0.000 0.554 97 D N -0.323 120.065 120.400 -0.019 0.000 2.149 97 D HA 0.003 4.644 4.640 0.001 0.000 0.201 97 D C 2.530 178.728 176.300 -0.169 0.000 0.972 97 D CA 1.241 55.241 54.000 0.000 0.000 0.835 97 D CB -0.235 40.655 40.800 0.151 0.000 0.966 97 D HN 0.323 nan 8.370 nan 0.000 0.476 98 L N 1.321 122.367 121.223 -0.296 0.000 1.994 98 L HA -0.153 4.187 4.340 0.001 0.000 0.208 98 L C 2.113 178.723 176.870 -0.433 0.000 1.071 98 L CA 1.836 56.315 54.840 -0.603 0.000 0.745 98 L CB -0.426 41.390 42.059 -0.404 0.000 0.892 98 L HN -0.147 nan 8.230 nan 0.000 0.431 99 K N -0.746 119.456 120.400 -0.331 0.000 2.074 99 K HA -0.227 4.094 4.320 0.001 0.000 0.209 99 K C 1.942 178.404 176.600 -0.230 0.000 1.048 99 K CA 1.500 57.591 56.287 -0.326 0.000 0.926 99 K CB -0.271 32.053 32.500 -0.294 0.000 0.713 99 K HN 0.498 nan 8.250 nan 0.000 0.444 100 A N 0.906 123.622 122.820 -0.174 0.000 1.877 100 A HA -0.085 4.235 4.320 0.001 0.000 0.216 100 A C 2.318 179.848 177.584 -0.090 0.000 1.186 100 A CA 1.826 53.800 52.037 -0.105 0.000 0.620 100 A CB -0.780 18.183 19.000 -0.061 0.000 0.822 100 A HN 0.482 nan 8.150 nan 0.000 0.443 101 A N -0.237 122.500 122.820 -0.138 0.000 1.972 101 A HA -0.040 4.280 4.320 0.001 0.000 0.219 101 A C 2.106 179.657 177.584 -0.054 0.000 1.169 101 A CA 1.430 53.415 52.037 -0.086 0.000 0.635 101 A CB -0.555 18.342 19.000 -0.171 0.000 0.810 101 A HN 0.508 nan 8.150 nan 0.000 0.446 102 I N -0.665 119.839 120.570 -0.110 0.000 2.202 102 I HA -0.242 3.929 4.170 0.001 0.000 0.242 102 I C 2.506 178.701 176.117 0.131 0.000 1.091 102 I CA 1.548 62.868 61.300 0.032 0.000 1.368 102 I CB -0.470 37.362 38.000 -0.279 0.000 1.058 102 I HN 0.417 nan 8.210 nan 0.000 0.410 103 E N 0.489 120.691 120.200 0.003 0.000 2.085 103 E HA -0.275 4.075 4.350 0.001 0.000 0.194 103 E C 2.300 178.926 176.600 0.043 0.000 0.994 103 E CA 1.130 57.545 56.400 0.024 0.000 0.801 103 E CB -0.137 29.545 29.700 -0.030 0.000 0.743 103 E HN 0.308 nan 8.360 nan 0.000 0.453 104 R N 0.706 121.216 120.500 0.017 0.000 2.080 104 R HA -0.180 4.161 4.340 0.001 0.000 0.236 104 R C 1.564 177.861 176.300 -0.004 0.000 1.137 104 R CA 1.932 58.037 56.100 0.009 0.000 0.943 104 R CB 0.028 30.332 30.300 0.007 0.000 0.846 104 R HN 0.146 nan 8.270 nan 0.000 0.431 105 D N -1.092 119.289 120.400 -0.031 0.000 2.213 105 D HA -0.071 4.569 4.640 0.001 0.000 0.205 105 D C 1.294 177.411 176.300 -0.306 0.000 0.961 105 D CA 1.030 54.913 54.000 -0.195 0.000 0.853 105 D CB 0.133 40.746 40.800 -0.312 0.000 0.967 105 D HN 0.240 nan 8.370 nan 0.000 0.496 106 F N -0.573 119.418 119.950 0.067 0.000 2.731 106 F HA 0.273 4.801 4.527 0.002 0.000 0.298 106 F C 2.017 177.859 175.800 0.071 0.000 1.106 106 F CA 0.369 58.432 58.000 0.104 0.000 1.329 106 F CB 0.894 40.006 39.000 0.186 0.000 1.100 106 F HN 0.032 nan 8.300 nan 0.000 0.592 107 G N 0.236 109.143 108.800 0.178 0.000 2.345 107 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 107 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 107 G C 0.349 175.304 174.900 0.092 0.000 1.058 107 G CA 0.172 45.337 45.100 0.108 0.000 0.632 107 G HN 0.772 nan 8.290 nan 0.000 0.508 108 S N -1.987 113.791 115.700 0.130 0.000 2.636 108 S HA 0.597 5.067 4.470 0.001 0.000 0.266 108 S C 0.757 175.402 174.600 0.075 0.000 1.147 108 S CA 0.442 58.681 58.200 0.065 0.000 0.815 108 S CB 1.253 64.469 63.200 0.026 0.000 1.119 108 S HN 1.089 nan 8.310 nan 0.000 0.470 109 V N 1.291 121.199 119.914 -0.010 0.000 2.407 109 V HA -0.097 4.024 4.120 0.001 0.000 0.248 109 V C 2.069 178.154 176.094 -0.016 0.000 1.055 109 V CA 2.246 64.529 62.300 -0.028 0.000 1.049 109 V CB -0.952 30.779 31.823 -0.152 0.000 0.662 109 V HN 0.876 nan 8.190 nan 0.000 0.455 110 D N 0.217 120.584 120.400 -0.055 0.000 2.117 110 D HA -0.116 4.524 4.640 0.001 0.000 0.198 110 D C 2.112 178.382 176.300 -0.050 0.000 0.982 110 D CA 0.966 54.915 54.000 -0.086 0.000 0.828 110 D CB -0.351 40.406 40.800 -0.071 0.000 0.967 110 D HN 0.379 nan 8.370 nan 0.000 0.464 111 N N 0.328 119.044 118.700 0.026 0.000 2.120 111 N HA -0.149 4.592 4.740 0.001 0.000 0.188 111 N C 1.791 177.335 175.510 0.057 0.000 1.024 111 N CA 0.461 53.557 53.050 0.077 0.000 0.852 111 N CB -0.472 38.111 38.487 0.160 0.000 1.003 111 N HN 0.241 nan 8.380 nan 0.000 0.424 112 F N 2.505 122.358 119.950 -0.162 0.000 2.075 112 F HA -0.109 4.418 4.527 0.001 0.000 0.297 112 F C 2.114 177.779 175.800 -0.225 0.000 1.113 112 F CA 1.429 59.098 58.000 -0.552 0.000 1.218 112 F CB -0.357 38.123 39.000 -0.867 0.000 0.984 112 F HN -0.164 nan 8.300 nan 0.000 0.472 113 K N 0.547 120.536 120.400 -0.685 0.000 2.059 113 K HA -0.230 4.091 4.320 0.001 0.000 0.212 113 K C 2.340 178.809 176.600 -0.218 0.000 1.050 113 K CA 1.663 57.566 56.287 -0.640 0.000 0.927 113 K CB -0.784 31.355 32.500 -0.603 0.000 0.714 113 K HN 0.440 nan 8.250 nan 0.000 0.447 114 A N 1.237 123.972 122.820 -0.141 0.000 1.933 114 A HA -0.219 4.102 4.320 0.001 0.000 0.218 114 A C 2.047 179.630 177.584 -0.002 0.000 1.175 114 A CA 1.592 53.610 52.037 -0.032 0.000 0.628 114 A CB -0.393 18.598 19.000 -0.015 0.000 0.814 114 A HN 0.385 nan 8.150 nan 0.000 0.444 115 E N -1.485 118.706 120.200 -0.015 0.000 2.072 115 E HA -0.164 4.186 4.350 0.001 0.000 0.191 115 E C 1.724 178.346 176.600 0.037 0.000 0.985 115 E CA 1.065 57.495 56.400 0.050 0.000 0.801 115 E CB -0.207 29.589 29.700 0.159 0.000 0.750 115 E HN 0.635 nan 8.360 nan 0.000 0.452 116 F N 1.768 121.606 119.950 -0.186 0.000 2.102 116 F HA -0.146 4.381 4.527 0.000 0.000 0.298 116 F C 2.017 177.778 175.800 -0.064 0.000 1.105 116 F CA 1.626 59.550 58.000 -0.126 0.000 1.239 116 F CB 0.115 38.974 39.000 -0.236 0.000 0.991 116 F HN 0.006 nan 8.300 nan 0.000 0.474 117 E N -0.044 120.275 120.200 0.199 0.000 2.110 117 E HA -0.265 4.086 4.350 0.001 0.000 0.193 117 E C 2.095 178.678 176.600 -0.029 0.000 0.988 117 E CA 1.276 57.741 56.400 0.108 0.000 0.804 117 E CB -0.200 29.598 29.700 0.163 0.000 0.745 117 E HN 0.351 nan 8.360 nan 0.000 0.458 118 K N 0.886 121.275 120.400 -0.019 0.000 2.009 118 K HA -0.181 4.140 4.320 0.001 0.000 0.210 118 K C 2.118 178.672 176.600 -0.078 0.000 1.049 118 K CA 1.409 57.677 56.287 -0.032 0.000 0.929 118 K CB -0.155 32.344 32.500 -0.002 0.000 0.714 118 K HN 0.096 nan 8.250 nan 0.000 0.440 119 A N 0.699 123.444 122.820 -0.125 0.000 1.877 119 A HA -0.126 4.195 4.320 0.001 0.000 0.216 119 A C 2.322 179.754 177.584 -0.252 0.000 1.186 119 A CA 2.011 53.943 52.037 -0.176 0.000 0.620 119 A CB -0.975 17.893 19.000 -0.219 0.000 0.822 119 A HN 0.468 nan 8.150 nan 0.000 0.443 120 A N -0.384 122.213 122.820 -0.371 0.000 1.933 120 A HA 0.181 4.502 4.320 0.001 0.000 0.218 120 A C 2.442 179.882 177.584 -0.240 0.000 1.175 120 A CA 2.085 53.895 52.037 -0.377 0.000 0.628 120 A CB -0.834 17.910 19.000 -0.426 0.000 0.814 120 A HN 1.038 nan 8.150 nan 0.000 0.444 121 A N -1.244 121.474 122.820 -0.169 0.000 1.970 121 A HA 0.095 4.415 4.320 0.001 0.000 0.216 121 A C 2.269 179.809 177.584 -0.073 0.000 1.170 121 A CA 1.607 53.573 52.037 -0.120 0.000 0.645 121 A CB -0.446 18.506 19.000 -0.080 0.000 0.816 121 A HN 0.397 nan 8.150 nan 0.000 0.447 122 S N -0.625 115.039 115.700 -0.059 0.000 2.527 122 S HA 0.042 4.513 4.470 0.001 0.000 0.222 122 S C 1.101 175.709 174.600 0.013 0.000 0.985 122 S CA -0.020 58.175 58.200 -0.008 0.000 0.921 122 S CB -0.226 62.968 63.200 -0.010 0.000 0.772 122 S HN 0.519 nan 8.310 nan 0.000 0.529 123 R N 2.108 122.580 120.500 -0.045 0.000 2.457 123 R HA 0.074 4.415 4.340 0.001 0.000 0.335 123 R C -0.885 175.405 176.300 -0.017 0.000 1.003 123 R CA -0.318 55.758 56.100 -0.041 0.000 1.003 123 R CB -1.323 28.907 30.300 -0.117 0.000 0.950 123 R HN 0.106 nan 8.270 nan 0.000 0.428 124 F N 5.419 125.307 119.950 -0.105 0.000 2.420 124 F HA 0.504 5.032 4.527 0.001 0.000 0.352 124 F C 1.143 176.859 175.800 -0.142 0.000 1.108 124 F CA 1.307 59.244 58.000 -0.105 0.000 1.162 124 F CB 0.815 39.768 39.000 -0.078 0.000 1.118 124 F HN 0.891 nan 8.300 nan 0.000 0.510 125 G N 3.309 111.721 108.800 -0.647 0.000 2.499 125 G HA2 -0.170 3.790 3.960 0.001 0.000 0.232 125 G HA3 -0.170 3.790 3.960 0.001 0.000 0.232 125 G C -0.855 173.744 174.900 -0.502 0.000 1.251 125 G CA -0.439 44.354 45.100 -0.511 0.000 0.917 125 G HN 0.836 nan 8.290 nan 0.000 0.580 126 S N 0.442 115.759 115.700 -0.638 0.000 2.585 126 S HA 0.824 5.294 4.470 0.001 0.000 0.277 126 S C 0.738 174.919 174.600 -0.697 0.000 1.241 126 S CA 0.868 58.445 58.200 -1.038 0.000 1.041 126 S CB 1.215 63.182 63.200 -2.054 0.000 0.987 126 S HN 2.277 nan 8.310 nan 0.000 0.512 127 G N 0.584 109.042 108.800 -0.571 0.000 2.336 127 G HA2 0.415 4.375 3.960 0.001 0.000 0.286 127 G HA3 0.415 4.375 3.960 0.001 0.000 0.286 127 G C -2.585 172.235 174.900 -0.133 0.000 1.269 127 G CA -0.894 44.176 45.100 -0.050 0.000 0.873 127 G HN 0.547 nan 8.290 nan 0.000 0.494 128 W N -0.063 121.135 121.300 -0.171 0.000 2.950 128 W HA 0.774 5.435 4.660 0.002 0.000 0.340 128 W C 0.125 176.252 176.519 -0.653 0.000 1.139 128 W CA -0.152 56.874 57.345 -0.532 0.000 1.188 128 W CB 2.456 31.432 29.460 -0.806 0.000 1.426 128 W HN 0.908 nan 8.180 nan 0.000 0.531 129 A N 1.675 124.107 122.820 -0.646 0.000 2.317 129 A HA 0.885 5.206 4.320 0.001 0.000 0.327 129 A C -1.923 175.266 177.584 -0.658 0.000 1.178 129 A CA -0.513 51.110 52.037 -0.689 0.000 0.817 129 A CB 0.502 18.907 19.000 -0.991 0.000 1.189 129 A HN 0.646 nan 8.150 nan 0.000 0.489 130 W N 1.165 122.446 121.300 -0.033 0.000 2.915 130 W HA 0.559 5.221 4.660 0.002 0.000 0.337 130 W C -0.718 176.071 176.519 0.451 0.000 1.102 130 W CA -0.651 56.843 57.345 0.247 0.000 1.224 130 W CB 1.839 31.376 29.460 0.129 0.000 1.416 130 W HN 0.540 nan 8.180 nan 0.000 0.503 131 L N 4.979 126.699 121.223 0.827 0.000 2.257 131 L HA 0.721 5.062 4.340 0.001 0.000 0.290 131 L C -0.306 176.850 176.870 0.477 0.000 1.044 131 L CA -0.711 54.539 54.840 0.683 0.000 0.810 131 L CB 0.239 42.673 42.059 0.626 0.000 1.193 131 L HN 0.324 nan 8.230 nan 0.000 0.425 132 V N 3.203 123.355 119.914 0.398 0.000 2.919 132 V HA 0.650 4.770 4.120 0.001 0.000 0.316 132 V C -0.889 175.373 176.094 0.281 0.000 1.077 132 V CA -1.057 61.395 62.300 0.252 0.000 0.977 132 V CB 1.879 33.790 31.823 0.147 0.000 1.039 132 V HN 0.725 nan 8.190 nan 0.000 0.441 133 L N 2.726 124.116 121.223 0.278 0.000 2.280 133 L HA 0.600 4.941 4.340 0.001 0.000 0.287 133 L C -0.120 176.863 176.870 0.189 0.000 1.023 133 L CA -0.204 54.803 54.840 0.277 0.000 0.819 133 L CB 0.834 43.096 42.059 0.337 0.000 1.212 133 L HN 0.803 nan 8.230 nan 0.000 0.420 134 K N 5.023 125.503 120.400 0.134 0.000 2.347 134 K HA 0.665 4.986 4.320 0.001 0.000 0.262 134 K C 0.638 177.271 176.600 0.054 0.000 1.052 134 K CA 0.007 56.344 56.287 0.084 0.000 0.946 134 K CB 1.000 33.541 32.500 0.069 0.000 1.220 134 K HN 0.895 nan 8.250 nan 0.000 0.450 135 G N 3.566 112.386 108.800 0.033 0.000 2.536 135 G HA2 -0.371 3.589 3.960 0.001 0.000 0.277 135 G HA3 -0.371 3.589 3.960 0.001 0.000 0.277 135 G C -0.091 174.812 174.900 0.004 0.000 1.155 135 G CA 0.469 45.574 45.100 0.008 0.000 0.960 135 G HN 0.752 nan 8.290 nan 0.000 0.544 136 D N 0.457 120.863 120.400 0.011 0.000 2.559 136 D HA 0.436 5.076 4.640 0.001 0.000 0.234 136 D C 0.377 176.717 176.300 0.066 0.000 1.226 136 D CA 0.284 54.296 54.000 0.021 0.000 0.830 136 D CB 0.550 41.352 40.800 0.003 0.000 1.028 136 D HN 0.619 nan 8.370 nan 0.000 0.492 137 K N 1.168 121.609 120.400 0.068 0.000 2.502 137 K HA 0.351 4.671 4.320 0.001 0.000 0.254 137 K C -0.811 175.837 176.600 0.080 0.000 0.947 137 K CA -0.708 55.609 56.287 0.051 0.000 0.834 137 K CB 1.217 33.718 32.500 0.002 0.000 1.112 137 K HN 0.020 nan 8.250 nan 0.000 0.427 138 L N 3.096 124.376 121.223 0.095 0.000 2.426 138 L HA 0.439 4.779 4.340 0.001 0.000 0.271 138 L C 0.118 177.022 176.870 0.058 0.000 1.169 138 L CA -0.082 54.860 54.840 0.170 0.000 0.836 138 L CB 1.177 43.395 42.059 0.266 0.000 1.112 138 L HN 0.837 nan 8.230 nan 0.000 0.465 139 A N 2.901 125.892 122.820 0.285 0.000 2.594 139 A HA 0.745 5.066 4.320 0.001 0.000 0.291 139 A C -1.292 176.635 177.584 0.571 0.000 1.105 139 A CA -0.488 51.753 52.037 0.340 0.000 0.694 139 A CB 1.787 20.895 19.000 0.180 0.000 1.291 139 A HN 0.312 nan 8.150 nan 0.000 0.410 140 V N 1.303 121.569 119.914 0.587 0.000 2.435 140 V HA 0.652 4.773 4.120 0.001 0.000 0.290 140 V C -0.095 176.173 176.094 0.291 0.000 1.030 140 V CA -0.048 62.543 62.300 0.485 0.000 0.881 140 V CB 1.147 33.249 31.823 0.465 0.000 0.983 140 V HN 1.338 nan 8.190 nan 0.000 0.445 141 V N 2.139 122.211 119.914 0.263 0.000 3.181 141 V HA 1.004 5.124 4.120 0.001 0.000 0.308 141 V C -0.466 175.763 176.094 0.225 0.000 1.214 141 V CA -0.600 61.824 62.300 0.207 0.000 1.053 141 V CB 2.096 34.039 31.823 0.200 0.000 1.069 141 V HN 0.902 nan 8.190 nan 0.000 0.441 142 S N 0.422 116.235 115.700 0.188 0.000 2.632 142 S HA 0.962 5.433 4.470 0.001 0.000 0.289 142 S C -0.402 174.355 174.600 0.262 0.000 1.115 142 S CA -0.001 58.323 58.200 0.207 0.000 0.889 142 S CB 2.046 65.250 63.200 0.008 0.000 1.116 142 S HN 2.095 nan 8.310 nan 0.000 0.486 143 T N -1.170 113.588 114.554 0.340 0.000 2.906 143 T HA 0.845 5.195 4.350 0.001 0.000 0.295 143 T C -0.115 174.719 174.700 0.223 0.000 1.075 143 T CA -0.720 61.551 62.100 0.284 0.000 1.005 143 T CB 1.207 70.303 68.868 0.381 0.000 1.136 143 T HN 1.325 nan 8.240 nan 0.000 0.498 144 A N 2.309 125.219 122.820 0.151 0.000 2.340 144 A HA 0.705 5.025 4.320 0.001 0.000 0.268 144 A C 0.849 178.536 177.584 0.172 0.000 1.100 144 A CA -0.434 51.657 52.037 0.090 0.000 0.803 144 A CB -0.579 18.446 19.000 0.042 0.000 1.043 144 A HN 1.053 nan 8.150 nan 0.000 0.488 145 N N -0.018 118.742 118.700 0.100 0.000 1.222 145 N HA -0.183 4.558 4.740 0.001 0.000 0.134 145 N C 0.078 176.054 175.510 0.776 0.000 0.787 145 N CA 1.517 54.766 53.050 0.332 0.000 0.929 145 N CB -0.671 37.955 38.487 0.230 0.000 1.170 145 N HN 0.750 nan 8.380 nan 0.000 0.541 146 Q N 1.886 121.999 119.800 0.521 0.000 2.201 146 Q HA 0.242 4.582 4.340 0.001 0.000 0.217 146 Q C -0.825 175.238 176.000 0.106 0.000 0.860 146 Q CA 0.072 56.047 55.803 0.286 0.000 0.984 146 Q CB -0.247 28.471 28.738 -0.033 0.000 1.095 146 Q HN 0.395 nan 8.270 nan 0.000 0.477 147 D N 0.980 121.475 120.400 0.160 0.000 2.400 147 D HA 0.096 4.736 4.640 0.001 0.000 0.238 147 D C -0.021 176.279 176.300 0.000 0.000 1.157 147 D CA 0.433 54.471 54.000 0.063 0.000 0.889 147 D CB 0.904 41.755 40.800 0.085 0.000 1.199 147 D HN -0.066 nan 8.370 nan 0.000 0.436 148 S N 0.280 115.893 115.700 -0.146 0.000 2.548 148 S HA 0.486 4.957 4.470 0.001 0.000 0.286 148 S C -2.221 172.133 174.600 -0.410 0.000 1.098 148 S CA -1.650 56.308 58.200 -0.404 0.000 0.930 148 S CB 1.789 64.709 63.200 -0.467 0.000 1.070 148 S HN -0.022 nan 8.310 nan 0.000 0.480 149 P HA -0.018 nan 4.420 nan 0.000 0.221 149 P C 1.245 178.383 177.300 -0.270 0.000 1.145 149 P CA 0.912 63.766 63.100 -0.410 0.000 0.795 149 P CB -0.013 31.376 31.700 -0.518 0.000 0.775 150 L N -2.017 119.024 121.223 -0.305 0.000 2.191 150 L HA -0.110 4.231 4.340 0.001 0.000 0.212 150 L C 2.276 179.081 176.870 -0.108 0.000 1.103 150 L CA 1.265 56.005 54.840 -0.166 0.000 0.769 150 L CB -0.816 41.145 42.059 -0.164 0.000 0.908 150 L HN 0.020 nan 8.230 nan 0.000 0.438 151 M N -0.605 118.921 119.600 -0.122 0.000 2.557 151 M HA 0.118 4.598 4.480 0.001 0.000 0.259 151 M C 1.050 177.321 176.300 -0.047 0.000 1.086 151 M CA 0.678 55.936 55.300 -0.070 0.000 1.096 151 M CB -0.342 32.219 32.600 -0.065 0.000 1.424 151 M HN 0.339 nan 8.290 nan 0.000 0.488 152 G N 0.719 109.485 108.800 -0.057 0.000 2.707 152 G HA2 -0.181 3.780 3.960 0.001 0.000 0.686 152 G HA3 -0.181 3.780 3.960 0.001 0.000 0.686 152 G C -0.096 174.789 174.900 -0.026 0.000 1.315 152 G CA -0.434 44.646 45.100 -0.033 0.000 0.832 152 G HN 0.435 nan 8.290 nan 0.000 0.573 153 E N 0.161 120.354 120.200 -0.012 0.000 2.152 153 E HA 0.014 4.365 4.350 0.001 0.000 0.192 153 E C 2.919 179.519 176.600 0.001 0.000 0.983 153 E CA 1.176 57.574 56.400 -0.003 0.000 0.818 153 E CB -0.099 29.603 29.700 0.004 0.000 0.758 153 E HN 0.819 nan 8.360 nan 0.000 0.467 154 A N 1.152 123.972 122.820 0.000 0.000 1.908 154 A HA -0.191 4.130 4.320 0.001 0.000 0.218 154 A C 2.101 179.687 177.584 0.003 0.000 1.181 154 A CA 1.258 53.296 52.037 0.003 0.000 0.627 154 A CB -0.392 18.610 19.000 0.003 0.000 0.818 154 A HN 0.137 nan 8.150 nan 0.000 0.445 155 I N -0.786 119.784 120.570 -0.000 0.000 2.512 155 I HA -0.093 4.077 4.170 0.001 0.000 0.247 155 I C 2.582 178.702 176.117 0.006 0.000 1.094 155 I CA 1.391 62.692 61.300 0.001 0.000 1.427 155 I CB -0.017 37.980 38.000 -0.005 0.000 1.149 155 I HN 0.457 nan 8.210 nan 0.000 0.438 156 S N -0.281 115.419 115.700 -0.001 0.000 2.511 156 S HA 0.253 4.723 4.470 0.001 0.000 0.214 156 S C 1.646 176.259 174.600 0.021 0.000 0.997 156 S CA 0.463 58.668 58.200 0.009 0.000 0.908 156 S CB 0.810 63.999 63.200 -0.018 0.000 0.803 156 S HN 0.573 nan 8.310 nan 0.000 0.504 157 G N 0.657 109.465 108.800 0.014 0.000 2.179 157 G HA2 -0.008 3.953 3.960 0.001 0.000 0.260 157 G HA3 -0.008 3.953 3.960 0.001 0.000 0.260 157 G C 0.184 175.099 174.900 0.024 0.000 0.977 157 G CA 0.004 45.117 45.100 0.022 0.000 0.641 157 G HN 1.487 nan 8.290 nan 0.000 0.533 158 A N -0.962 121.864 122.820 0.010 0.000 2.527 158 A HA 1.044 5.365 4.320 0.001 0.000 0.293 158 A C 0.006 177.572 177.584 -0.030 0.000 1.117 158 A CA 0.642 52.682 52.037 0.005 0.000 0.723 158 A CB 1.643 20.653 19.000 0.017 0.000 1.313 158 A HN 1.989 nan 8.150 nan 0.000 0.411 159 S N -0.822 114.864 115.700 -0.023 0.000 2.651 159 S HA 0.965 5.436 4.470 0.001 0.000 0.279 159 S C -0.087 174.500 174.600 -0.022 0.000 1.148 159 S CA -0.052 58.128 58.200 -0.033 0.000 0.837 159 S CB 1.174 64.371 63.200 -0.006 0.000 1.138 159 S HN 2.841 nan 8.310 nan 0.000 0.478 160 G N -0.075 108.720 108.800 -0.009 0.000 2.515 160 G HA2 0.253 4.214 3.960 0.001 0.000 0.686 160 G HA3 0.253 4.214 3.960 0.001 0.000 0.686 160 G C -1.220 173.705 174.900 0.043 0.000 1.274 160 G CA -0.646 44.479 45.100 0.042 0.000 0.874 160 G HN 1.571 nan 8.290 nan 0.000 0.631 161 F N 2.913 122.842 119.950 -0.035 0.000 2.404 161 F HA 0.638 5.166 4.527 0.001 0.000 0.358 161 F C -1.891 173.909 175.800 -0.001 0.000 1.120 161 F CA -2.581 55.394 58.000 -0.043 0.000 1.144 161 F CB 1.477 40.466 39.000 -0.018 0.000 1.133 161 F HN 0.276 nan 8.300 nan 0.000 0.495 162 P HA 0.024 nan 4.420 nan 0.000 0.267 162 P C 0.514 177.531 177.300 -0.470 0.000 1.209 162 P CA 0.114 62.960 63.100 -0.423 0.000 0.763 162 P CB 0.620 32.053 31.700 -0.446 0.000 0.816 163 I N 2.416 122.964 120.570 -0.037 0.000 2.628 163 I HA 0.153 4.324 4.170 0.001 0.000 0.255 163 I C 1.127 177.329 176.117 0.142 0.000 1.119 163 I CA 1.555 62.910 61.300 0.091 0.000 1.448 163 I CB -0.488 37.673 38.000 0.269 0.000 1.133 163 I HN 0.386 nan 8.210 nan 0.000 0.438 164 M N 0.194 119.941 119.600 0.245 0.000 2.682 164 M HA 0.586 5.066 4.480 0.001 0.000 0.272 164 M C -1.715 174.839 176.300 0.425 0.000 1.232 164 M CA -0.328 55.128 55.300 0.259 0.000 0.849 164 M CB 1.986 34.650 32.600 0.106 0.000 1.695 164 M HN 0.039 nan 8.290 nan 0.000 0.481 165 G N 1.594 110.616 108.800 0.369 0.000 2.698 165 G HA2 0.625 4.585 3.960 0.001 0.000 0.293 165 G HA3 0.625 4.585 3.960 0.001 0.000 0.293 165 G C -2.781 172.128 174.900 0.014 0.000 1.437 165 G CA -0.634 44.546 45.100 0.133 0.000 0.852 165 G HN 0.831 nan 8.290 nan 0.000 0.499 166 L N 0.920 121.933 121.223 -0.351 0.000 2.381 166 L HA 0.630 4.970 4.340 0.001 0.000 0.274 166 L C -0.969 175.324 176.870 -0.961 0.000 0.988 166 L CA -0.833 53.571 54.840 -0.726 0.000 0.824 166 L CB 1.977 43.415 42.059 -1.035 0.000 1.263 166 L HN 0.472 nan 8.230 nan 0.000 0.410 167 D N 3.475 122.976 120.400 -1.498 0.000 2.339 167 D HA 0.194 4.834 4.640 0.001 0.000 0.256 167 D C 0.517 176.297 176.300 -0.867 0.000 1.214 167 D CA 0.090 52.885 54.000 -2.008 0.000 0.877 167 D CB 1.337 40.803 40.800 -2.223 0.000 1.111 167 D HN 0.428 nan 8.370 nan 0.000 0.478 168 V N 1.704 121.197 119.914 -0.702 0.000 3.085 168 V HA 0.380 4.501 4.120 0.001 0.000 0.345 168 V C 0.169 176.131 176.094 -0.221 0.000 1.397 168 V CA -1.011 61.119 62.300 -0.283 0.000 1.165 168 V CB -1.101 30.558 31.823 -0.274 0.000 1.153 168 V HN 0.260 nan 8.190 nan 0.000 0.495 169 W N 1.456 122.349 121.300 -0.678 0.000 2.170 169 W HA 0.297 4.957 4.660 -0.000 0.000 0.342 169 W C 1.608 177.625 176.519 -0.836 0.000 1.294 169 W CA 0.337 57.229 57.345 -0.756 0.000 1.246 169 W CB 0.386 29.147 29.460 -1.165 0.000 1.156 169 W HN 0.270 nan 8.180 nan 0.000 0.572 170 E N 0.459 120.290 120.200 -0.615 0.000 2.153 170 E HA -0.278 4.073 4.350 0.001 0.000 0.194 170 E C 2.045 178.214 176.600 -0.719 0.000 0.988 170 E CA 1.601 57.460 56.400 -0.903 0.000 0.811 170 E CB -0.260 29.047 29.700 -0.655 0.000 0.746 170 E HN 0.631 nan 8.360 nan 0.000 0.466 171 H N -0.796 118.041 119.070 -0.388 0.000 2.489 171 H HA 0.037 4.593 4.556 0.000 0.000 0.295 171 H C 1.758 176.799 175.328 -0.478 0.000 1.082 171 H CA 0.879 56.693 56.048 -0.390 0.000 1.295 171 H CB -0.049 29.384 29.762 -0.548 0.000 1.380 171 H HN 0.126 nan 8.280 nan 0.000 0.548 172 A N 0.919 123.420 122.820 -0.532 0.000 2.119 172 A HA -0.046 4.275 4.320 0.001 0.000 0.216 172 A C 1.408 178.737 177.584 -0.425 0.000 1.152 172 A CA 0.843 52.615 52.037 -0.442 0.000 0.708 172 A CB -0.519 18.218 19.000 -0.438 0.000 0.805 172 A HN 0.759 nan 8.150 nan 0.000 0.460 173 Y N -7.219 112.765 120.300 -0.526 0.000 2.729 173 Y HA 0.396 4.946 4.550 -0.000 0.000 0.266 173 Y C 1.278 177.146 175.900 -0.053 0.000 1.064 173 Y CA -0.762 57.065 58.100 -0.455 0.000 1.251 173 Y CB -0.351 37.374 38.460 -1.225 0.000 1.379 173 Y HN 0.012 nan 8.280 nan 0.000 0.569 174 Y N 1.506 121.578 120.300 -0.380 0.000 2.242 174 Y HA -0.048 4.504 4.550 0.003 0.000 0.291 174 Y C 1.971 177.838 175.900 -0.056 0.000 1.137 174 Y CA 1.809 59.773 58.100 -0.228 0.000 1.181 174 Y CB -0.029 38.242 38.460 -0.316 0.000 0.989 174 Y HN 0.223 nan 8.280 nan 0.000 0.527 175 L N -0.127 121.117 121.223 0.036 0.000 2.046 175 L HA -0.249 4.092 4.340 0.001 0.000 0.208 175 L C 2.450 179.275 176.870 -0.074 0.000 1.077 175 L CA 2.000 56.843 54.840 0.007 0.000 0.747 175 L CB -0.415 41.665 42.059 0.035 0.000 0.896 175 L HN 0.117 nan 8.230 nan 0.000 0.432 176 K N -0.503 119.840 120.400 -0.094 0.000 2.168 176 K HA -0.016 4.304 4.320 0.001 0.000 0.201 176 K C 1.748 178.094 176.600 -0.423 0.000 1.049 176 K CA 0.828 56.937 56.287 -0.297 0.000 0.974 176 K CB 0.165 32.392 32.500 -0.456 0.000 0.792 176 K HN 0.088 nan 8.250 nan 0.000 0.463 177 F N 1.181 121.099 119.950 -0.053 0.000 2.717 177 F HA 0.180 4.709 4.527 0.004 0.000 0.297 177 F C 0.708 176.401 175.800 -0.179 0.000 1.113 177 F CA -0.452 57.526 58.000 -0.036 0.000 1.319 177 F CB 0.241 39.288 39.000 0.079 0.000 1.097 177 F HN -0.024 nan 8.300 nan 0.000 0.595 178 Q N 0.763 120.351 119.800 -0.354 0.000 1.795 178 Q HA -0.360 3.981 4.340 0.001 0.000 0.404 178 Q C 1.443 177.182 176.000 -0.434 0.000 0.847 178 Q CA 1.918 57.071 55.803 -1.084 0.000 0.799 178 Q CB -1.287 27.058 28.738 -0.656 0.000 3.822 178 Q HN 0.440 nan 8.270 nan 0.000 0.742 179 N N 0.963 119.574 118.700 -0.149 0.000 2.573 179 N HA -0.142 4.599 4.740 0.001 0.000 0.187 179 N C -0.072 175.511 175.510 0.122 0.000 1.107 179 N CA 1.065 54.199 53.050 0.140 0.000 0.918 179 N CB -0.129 38.425 38.487 0.112 0.000 0.966 179 N HN 0.360 nan 8.380 nan 0.000 0.448 180 R N 1.365 121.920 120.500 0.092 0.000 4.556 180 R HA 0.173 4.514 4.340 0.001 0.000 0.197 180 R C 1.332 177.604 176.300 -0.047 0.000 1.791 180 R CA -0.256 55.883 56.100 0.064 0.000 1.526 180 R CB 0.061 30.435 30.300 0.123 0.000 1.410 180 R HN 0.242 nan 8.270 nan 0.000 0.826 181 R N 1.515 121.899 120.500 -0.193 0.000 2.105 181 R HA -0.116 4.225 4.340 0.001 0.000 0.239 181 R C -0.859 175.229 176.300 -0.354 0.000 1.135 181 R CA 1.442 57.198 56.100 -0.573 0.000 0.967 181 R CB -0.516 29.447 30.300 -0.562 0.000 0.861 181 R HN 0.230 nan 8.270 nan 0.000 0.442 182 P HA -0.103 nan 4.420 nan 0.000 0.218 182 P C 0.312 177.555 177.300 -0.095 0.000 1.148 182 P CA 1.264 64.296 63.100 -0.114 0.000 0.822 182 P CB -0.031 31.643 31.700 -0.043 0.000 0.784 183 D N -1.714 118.656 120.400 -0.050 0.000 2.097 183 D HA -0.204 4.436 4.640 0.001 0.000 0.195 183 D C 1.843 178.027 176.300 -0.193 0.000 0.989 183 D CA 1.179 55.209 54.000 0.049 0.000 0.827 183 D CB -1.139 39.849 40.800 0.314 0.000 0.966 183 D HN 0.184 nan 8.370 nan 0.000 0.456 184 Y N 1.409 121.157 120.300 -0.921 0.000 2.165 184 Y HA -0.186 4.364 4.550 -0.001 0.000 0.286 184 Y C 2.124 177.722 175.900 -0.503 0.000 1.155 184 Y CA 1.227 58.515 58.100 -1.354 0.000 1.164 184 Y CB -0.505 37.084 38.460 -1.452 0.000 0.978 184 Y HN -0.057 nan 8.280 nan 0.000 0.513 185 I N 0.148 120.427 120.570 -0.485 0.000 2.179 185 I HA -0.329 3.842 4.170 0.001 0.000 0.242 185 I C 2.273 178.221 176.117 -0.281 0.000 1.088 185 I CA 1.441 62.485 61.300 -0.426 0.000 1.357 185 I CB -0.421 37.423 38.000 -0.259 0.000 1.051 185 I HN 0.104 nan 8.210 nan 0.000 0.409 186 K N 0.470 120.822 120.400 -0.080 0.000 2.147 186 K HA -0.206 4.114 4.320 0.001 0.000 0.205 186 K C 1.951 178.589 176.600 0.063 0.000 1.049 186 K CA 1.230 57.589 56.287 0.118 0.000 0.936 186 K CB -0.376 32.212 32.500 0.145 0.000 0.722 186 K HN 0.221 nan 8.250 nan 0.000 0.446 187 E N 0.462 120.665 120.200 0.005 0.000 2.150 187 E HA -0.122 4.228 4.350 0.001 0.000 0.193 187 E C 1.595 178.106 176.600 -0.148 0.000 0.985 187 E CA 0.468 56.898 56.400 0.051 0.000 0.814 187 E CB -0.332 29.561 29.700 0.323 0.000 0.752 187 E HN 0.217 nan 8.360 nan 0.000 0.466 188 F N -0.779 118.928 119.950 -0.404 0.000 2.192 188 F HA -0.187 4.340 4.527 0.000 0.000 0.301 188 F C 1.362 176.816 175.800 -0.578 0.000 1.079 188 F CA 1.445 59.099 58.000 -0.576 0.000 1.303 188 F CB -0.477 38.099 39.000 -0.707 0.000 1.024 188 F HN 0.124 nan 8.300 nan 0.000 0.494 189 W N 0.426 121.539 121.300 -0.312 0.000 2.425 189 W HA -0.164 4.495 4.660 -0.001 0.000 0.277 189 W C 2.119 178.414 176.519 -0.373 0.000 1.231 189 W CA 0.566 57.708 57.345 -0.338 0.000 1.248 189 W CB -0.464 28.916 29.460 -0.134 0.000 1.117 189 W HN -0.067 nan 8.180 nan 0.000 0.568 190 N N 0.118 118.656 118.700 -0.269 0.000 2.354 190 N HA -0.098 4.642 4.740 0.001 0.000 0.179 190 N C 1.569 176.784 175.510 -0.491 0.000 1.021 190 N CA 1.809 54.589 53.050 -0.450 0.000 0.887 190 N CB -0.236 37.677 38.487 -0.957 0.000 0.974 190 N HN 0.235 nan 8.380 nan 0.000 0.437 191 V N -2.757 116.780 119.914 -0.628 0.000 3.477 191 V HA 0.292 4.413 4.120 0.001 0.000 0.297 191 V C 0.834 176.530 176.094 -0.663 0.000 1.433 191 V CA -0.388 61.541 62.300 -0.618 0.000 1.052 191 V CB -0.037 31.304 31.823 -0.804 0.000 0.895 191 V HN -0.142 nan 8.190 nan 0.000 0.438 192 V N 3.314 122.666 119.914 -0.936 0.000 2.673 192 V HA 0.270 4.391 4.120 0.001 0.000 0.303 192 V C 0.408 176.036 176.094 -0.777 0.000 1.046 192 V CA 0.290 61.924 62.300 -1.109 0.000 1.126 192 V CB 0.875 31.680 31.823 -1.697 0.000 0.934 192 V HN 0.686 nan 8.190 nan 0.000 0.487 193 N N 6.273 124.651 118.700 -0.537 0.000 2.555 193 N HA 0.154 4.895 4.740 0.001 0.000 0.244 193 N C 0.394 175.754 175.510 -0.250 0.000 1.114 193 N CA -0.065 52.812 53.050 -0.288 0.000 0.963 193 N CB 0.107 38.526 38.487 -0.113 0.000 1.276 193 N HN 0.812 nan 8.380 nan 0.000 0.510 194 W N 1.475 122.742 121.300 -0.054 0.000 2.465 194 W HA -0.039 4.621 4.660 -0.000 0.000 0.268 194 W C 1.220 177.733 176.519 -0.010 0.000 1.242 194 W CA -0.145 57.178 57.345 -0.038 0.000 1.248 194 W CB 0.443 29.867 29.460 -0.060 0.000 1.118 194 W HN 0.430 nan 8.180 nan 0.000 0.587 195 D N -0.158 120.354 120.400 0.186 0.000 2.162 195 D HA -0.157 4.484 4.640 0.001 0.000 0.203 195 D C 1.820 178.195 176.300 0.126 0.000 0.967 195 D CA 1.314 55.397 54.000 0.138 0.000 0.840 195 D CB -0.409 40.450 40.800 0.098 0.000 0.972 195 D HN 0.156 nan 8.370 nan 0.000 0.482 196 E N 1.100 121.360 120.200 0.100 0.000 2.072 196 E HA 0.000 4.351 4.350 0.001 0.000 0.190 196 E C 1.915 178.595 176.600 0.132 0.000 0.982 196 E CA 1.125 57.587 56.400 0.103 0.000 0.803 196 E CB -0.257 29.489 29.700 0.078 0.000 0.755 196 E HN 0.105 nan 8.360 nan 0.000 0.453 197 A N 0.839 123.734 122.820 0.124 0.000 1.940 197 A HA -0.120 4.200 4.320 0.001 0.000 0.219 197 A C 2.412 180.145 177.584 0.248 0.000 1.176 197 A CA 2.149 54.292 52.037 0.177 0.000 0.631 197 A CB -0.980 18.123 19.000 0.173 0.000 0.814 197 A HN 0.387 nan 8.150 nan 0.000 0.446 198 A N -0.357 122.600 122.820 0.229 0.000 1.897 198 A HA 0.248 4.569 4.320 0.001 0.000 0.215 198 A C 2.492 180.228 177.584 0.253 0.000 1.181 198 A CA 1.828 53.998 52.037 0.222 0.000 0.620 198 A CB -0.947 18.147 19.000 0.158 0.000 0.821 198 A HN 1.035 nan 8.150 nan 0.000 0.443 199 A N -0.050 122.889 122.820 0.198 0.000 1.933 199 A HA -0.146 4.175 4.320 0.001 0.000 0.218 199 A C 2.241 179.951 177.584 0.210 0.000 1.175 199 A CA 1.462 53.603 52.037 0.174 0.000 0.628 199 A CB -0.428 18.652 19.000 0.134 0.000 0.814 199 A HN 0.551 nan 8.150 nan 0.000 0.444 200 R N -2.048 118.605 120.500 0.255 0.000 2.075 200 R HA -0.064 4.276 4.340 0.001 0.000 0.232 200 R C 2.003 178.564 176.300 0.435 0.000 1.126 200 R CA 1.446 57.754 56.100 0.346 0.000 0.963 200 R CB -0.500 29.974 30.300 0.291 0.000 0.858 200 R HN 0.570 nan 8.270 nan 0.000 0.435 201 F N 1.716 121.813 119.950 0.244 0.000 2.126 201 F HA -0.192 4.336 4.527 0.001 0.000 0.299 201 F C 2.319 178.196 175.800 0.129 0.000 1.096 201 F CA 1.426 59.551 58.000 0.208 0.000 1.255 201 F CB -0.353 38.744 39.000 0.161 0.000 0.997 201 F HN -0.007 nan 8.300 nan 0.000 0.479 202 A N 0.356 123.297 122.820 0.200 0.000 1.908 202 A HA -0.123 4.197 4.320 0.001 0.000 0.218 202 A C 2.414 179.967 177.584 -0.051 0.000 1.181 202 A CA 2.022 54.093 52.037 0.056 0.000 0.627 202 A CB -1.602 17.468 19.000 0.117 0.000 0.818 202 A HN 0.512 nan 8.150 nan 0.000 0.445 203 A N -1.353 121.464 122.820 -0.006 0.000 1.898 203 A HA -0.052 4.268 4.320 0.001 0.000 0.216 203 A C 1.520 178.982 177.584 -0.204 0.000 1.181 203 A CA 1.978 53.975 52.037 -0.067 0.000 0.620 203 A CB -0.369 18.627 19.000 -0.006 0.000 0.819 203 A HN 0.592 nan 8.150 nan 0.000 0.442 204 K N -3.115 117.121 120.400 -0.274 0.000 3.572 204 K HA -0.234 4.087 4.320 0.001 0.000 0.306 204 K C 0.105 176.192 176.600 -0.856 0.000 1.286 204 K CA 1.831 57.838 56.287 -0.466 0.000 1.010 204 K CB -1.113 31.177 32.500 -0.350 0.000 1.268 204 K HN 0.445 nan 8.250 nan 0.000 0.438 205 K N 0.000 119.929 120.400 -0.785 0.000 2.780 205 K HA 0.000 4.321 4.320 0.001 0.000 0.191 205 K CA 0.000 55.874 56.287 -0.688 0.000 0.838 205 K CB 0.000 32.310 32.500 -0.317 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543