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 2fxa_1_D DATA FIRST_RESID 7 DATA SEQUENCE PYDVKEALVF TQKXAQLSKA LWKSIEKDWQ QWLKPYDLNI NEHHILWIAY DATA SEQUENCE QLNGASISEI AKFGVXHVST AFNFSKKLEE RGYLRFSKXX XXXXXTYVQL DATA SEQUENCE TEEGTEVFWS LLEEFDPTRN AVFKGSQPLY HLFGKFPEVA EXXCXIRHIY DATA SEQUENCE GDDFXEIFET SLT 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.265 177.300 -0.059 0.000 1.155 7 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 7 P CB 0.000 31.679 31.700 -0.034 0.000 0.726 8 Y N -0.772 119.521 120.300 -0.011 0.000 2.426 8 Y HA 0.530 5.079 4.550 -0.001 0.000 0.344 8 Y C 0.289 176.185 175.900 -0.007 0.000 1.256 8 Y CA -0.547 57.545 58.100 -0.013 0.000 1.451 8 Y CB 0.588 39.041 38.460 -0.011 0.000 1.342 8 Y HN 0.070 nan 8.280 nan 0.000 0.600 9 D N 2.507 122.991 120.400 0.140 0.000 2.347 9 D HA 0.074 4.713 4.640 -0.001 0.000 0.235 9 D C 0.410 176.858 176.300 0.248 0.000 1.149 9 D CA -0.398 53.661 54.000 0.098 0.000 0.850 9 D CB 1.619 42.453 40.800 0.057 0.000 1.061 9 D HN 0.608 nan 8.370 nan 0.000 0.487 10 V N 4.984 125.044 119.914 0.243 0.000 2.515 10 V HA -0.146 3.973 4.120 -0.001 0.000 0.250 10 V C 2.018 178.208 176.094 0.160 0.000 1.058 10 V CA 1.677 64.158 62.300 0.302 0.000 1.064 10 V CB -0.258 31.733 31.823 0.280 0.000 0.675 10 V HN 0.542 nan 8.190 nan 0.000 0.461 11 K N -0.372 120.093 120.400 0.109 0.000 2.057 11 K HA -0.193 4.127 4.320 -0.001 0.000 0.206 11 K C 2.184 178.835 176.600 0.084 0.000 1.050 11 K CA 1.741 58.076 56.287 0.080 0.000 0.935 11 K CB -0.148 32.386 32.500 0.056 0.000 0.715 11 K HN 0.628 nan 8.250 nan 0.000 0.439 12 E N 0.638 120.892 120.200 0.089 0.000 2.072 12 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 12 E C 1.887 178.554 176.600 0.112 0.000 0.985 12 E CA 0.977 57.428 56.400 0.085 0.000 0.801 12 E CB -0.013 29.724 29.700 0.063 0.000 0.750 12 E HN 0.290 nan 8.360 nan 0.000 0.452 13 A N 1.125 124.015 122.820 0.118 0.000 1.940 13 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 13 A C 2.132 179.794 177.584 0.130 0.000 1.176 13 A CA 1.351 53.456 52.037 0.113 0.000 0.631 13 A CB -0.607 18.415 19.000 0.037 0.000 0.814 13 A HN 0.389 nan 8.150 nan 0.000 0.446 14 L N -0.259 121.023 121.223 0.098 0.000 2.072 14 L HA -0.060 4.280 4.340 -0.001 0.000 0.205 14 L C 2.343 179.259 176.870 0.076 0.000 1.079 14 L CA 1.686 56.569 54.840 0.072 0.000 0.752 14 L CB -0.451 41.643 42.059 0.059 0.000 0.906 14 L HN 0.132 nan 8.230 nan 0.000 0.436 15 V N -0.384 119.588 119.914 0.097 0.000 2.287 15 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 15 V C 2.324 178.496 176.094 0.130 0.000 1.053 15 V CA 2.261 64.619 62.300 0.096 0.000 1.027 15 V CB -0.898 30.983 31.823 0.097 0.000 0.646 15 V HN 0.545 nan 8.190 nan 0.000 0.447 16 F N 1.943 121.898 119.950 0.009 0.000 2.075 16 F HA -0.224 4.303 4.527 -0.001 0.000 0.297 16 F C 2.764 178.565 175.800 0.002 0.000 1.113 16 F CA 2.285 60.288 58.000 0.004 0.000 1.218 16 F CB -0.869 38.129 39.000 -0.003 0.000 0.984 16 F HN 0.315 nan 8.300 nan 0.000 0.472 17 T N -1.296 113.224 114.554 -0.057 0.000 2.788 17 T HA -0.273 4.076 4.350 -0.001 0.000 0.268 17 T C 1.971 176.569 174.700 -0.170 0.000 1.044 17 T CA 1.449 63.441 62.100 -0.180 0.000 1.139 17 T CB -0.847 67.999 68.868 -0.037 0.000 0.867 17 T HN 0.601 nan 8.240 nan 0.000 0.454 18 Q N 1.718 121.467 119.800 -0.084 0.000 2.172 18 Q HA -0.003 4.337 4.340 -0.001 0.000 0.200 18 Q C 1.366 177.320 176.000 -0.076 0.000 0.964 18 Q CA 0.710 56.477 55.803 -0.059 0.000 0.855 18 Q CB -0.153 28.576 28.738 -0.016 0.000 0.918 18 Q HN 0.622 nan 8.270 nan 0.000 0.444 22 Q N 0.808 120.595 119.800 -0.022 0.000 2.020 22 Q HA 0.028 4.368 4.340 -0.001 0.000 0.202 22 Q C 1.835 177.844 176.000 0.015 0.000 0.982 22 Q CA 2.452 58.256 55.803 0.002 0.000 0.838 22 Q CB -0.465 28.271 28.738 -0.003 0.000 0.899 22 Q HN 0.687 nan 8.270 nan 0.000 0.423 23 L N -0.046 121.177 121.223 0.001 0.000 2.017 23 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 23 L C 2.635 179.535 176.870 0.049 0.000 1.073 23 L CA 1.517 56.370 54.840 0.021 0.000 0.745 23 L CB -0.819 41.244 42.059 0.007 0.000 0.894 23 L HN 0.333 nan 8.230 nan 0.000 0.432 24 S N -0.077 115.648 115.700 0.040 0.000 2.383 24 S HA -0.252 4.217 4.470 -0.001 0.000 0.227 24 S C 2.099 176.786 174.600 0.145 0.000 1.026 24 S CA 1.591 59.839 58.200 0.081 0.000 0.981 24 S CB -0.129 63.096 63.200 0.041 0.000 0.818 24 S HN 0.355 nan 8.310 nan 0.000 0.472 25 K N 0.723 121.192 120.400 0.116 0.000 2.026 25 K HA 0.006 4.325 4.320 -0.001 0.000 0.208 25 K C 2.310 179.000 176.600 0.150 0.000 1.048 25 K CA 1.212 57.593 56.287 0.156 0.000 0.929 25 K CB -0.695 31.867 32.500 0.103 0.000 0.713 25 K HN 0.422 nan 8.250 nan 0.000 0.439 26 A N 1.325 124.203 122.820 0.097 0.000 1.883 26 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 26 A C 2.086 179.716 177.584 0.078 0.000 1.186 26 A CA 1.547 53.626 52.037 0.070 0.000 0.624 26 A CB -0.713 18.317 19.000 0.050 0.000 0.822 26 A HN 0.402 nan 8.150 nan 0.000 0.444 27 L N -0.916 120.373 121.223 0.110 0.000 1.994 27 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 27 L C 2.354 179.326 176.870 0.170 0.000 1.071 27 L CA 2.236 57.150 54.840 0.123 0.000 0.745 27 L CB -0.729 41.411 42.059 0.135 0.000 0.892 27 L HN 0.707 nan 8.230 nan 0.000 0.431 28 W N 0.580 121.915 121.300 0.057 0.000 2.335 28 W HA -0.239 4.420 4.660 -0.001 0.000 0.311 28 W C 2.025 178.589 176.519 0.076 0.000 1.213 28 W CA 1.338 58.728 57.345 0.074 0.000 1.274 28 W CB -0.011 29.492 29.460 0.072 0.000 1.148 28 W HN 0.108 nan 8.180 nan 0.000 0.498 29 K N 0.435 120.749 120.400 -0.143 0.000 2.148 29 K HA -0.144 4.175 4.320 -0.001 0.000 0.204 29 K C 2.206 178.667 176.600 -0.231 0.000 1.050 29 K CA 1.336 57.464 56.287 -0.265 0.000 0.942 29 K CB -0.912 31.549 32.500 -0.064 0.000 0.724 29 K HN 0.121 nan 8.250 nan 0.000 0.446 30 S N 1.099 116.722 115.700 -0.128 0.000 2.348 30 S HA -0.068 4.401 4.470 -0.001 0.000 0.221 30 S C 2.056 176.580 174.600 -0.126 0.000 1.033 30 S CA 0.857 59.004 58.200 -0.088 0.000 1.010 30 S CB -0.126 63.058 63.200 -0.027 0.000 0.891 30 S HN 0.212 nan 8.310 nan 0.000 0.442 31 I N 1.277 121.753 120.570 -0.156 0.000 2.226 31 I HA -0.140 4.030 4.170 -0.001 0.000 0.245 31 I C 2.710 178.694 176.117 -0.222 0.000 1.100 31 I CA 1.582 62.799 61.300 -0.137 0.000 1.374 31 I CB -0.433 37.549 38.000 -0.031 0.000 1.057 31 I HN 0.482 nan 8.210 nan 0.000 0.413 32 E N 1.439 121.245 120.200 -0.657 0.000 2.085 32 E HA -0.285 4.065 4.350 -0.001 0.000 0.194 32 E C 2.259 178.718 176.600 -0.234 0.000 0.994 32 E CA 1.268 57.271 56.400 -0.662 0.000 0.801 32 E CB 0.046 29.101 29.700 -1.075 0.000 0.743 32 E HN 0.279 nan 8.360 nan 0.000 0.453 33 K N 0.365 120.649 120.400 -0.192 0.000 2.026 33 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 33 K C 1.631 178.235 176.600 0.007 0.000 1.048 33 K CA 1.776 58.017 56.287 -0.076 0.000 0.929 33 K CB -0.065 32.394 32.500 -0.070 0.000 0.713 33 K HN 0.128 nan 8.250 nan 0.000 0.439 34 D N -0.375 120.035 120.400 0.017 0.000 2.144 34 D HA -0.180 4.459 4.640 -0.001 0.000 0.200 34 D C 1.587 178.017 176.300 0.216 0.000 0.978 34 D CA 0.604 54.640 54.000 0.060 0.000 0.833 34 D CB -0.273 40.522 40.800 -0.008 0.000 0.961 34 D HN 0.358 nan 8.370 nan 0.000 0.470 35 W N 2.475 123.794 121.300 0.032 0.000 2.388 35 W HA -0.095 4.565 4.660 -0.000 0.000 0.294 35 W C 2.186 178.796 176.519 0.152 0.000 1.212 35 W CA 1.367 58.821 57.345 0.181 0.000 1.271 35 W CB -0.325 29.180 29.460 0.074 0.000 1.126 35 W HN 0.144 nan 8.180 nan 0.000 0.535 36 Q N -0.231 119.706 119.800 0.228 0.000 2.245 36 Q HA -0.206 4.134 4.340 -0.001 0.000 0.201 36 Q C 2.061 178.140 176.000 0.132 0.000 0.955 36 Q CA 1.418 57.278 55.803 0.094 0.000 0.870 36 Q CB -1.069 27.659 28.738 -0.018 0.000 0.945 36 Q HN 0.462 nan 8.270 nan 0.000 0.461 37 Q N 0.305 120.197 119.800 0.154 0.000 2.061 37 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 37 Q C 1.695 177.841 176.000 0.243 0.000 0.984 37 Q CA 1.659 57.550 55.803 0.148 0.000 0.846 37 Q CB -0.374 28.426 28.738 0.104 0.000 0.902 37 Q HN 0.596 nan 8.270 nan 0.000 0.421 38 W N 1.368 122.720 121.300 0.088 0.000 2.358 38 W HA -0.091 4.568 4.660 -0.000 0.000 0.303 38 W C 1.477 178.069 176.519 0.122 0.000 1.208 38 W CA 1.150 58.553 57.345 0.096 0.000 1.274 38 W CB -0.321 29.203 29.460 0.106 0.000 1.138 38 W HN 0.200 nan 8.180 nan 0.000 0.515 39 L N 1.001 122.325 121.223 0.170 0.000 2.591 39 L HA 0.007 4.346 4.340 -0.001 0.000 0.228 39 L C 2.386 179.329 176.870 0.122 0.000 1.133 39 L CA 0.270 55.124 54.840 0.024 0.000 0.880 39 L CB -0.733 41.280 42.059 -0.077 0.000 1.033 39 L HN -0.116 nan 8.230 nan 0.000 0.450 40 K N 1.771 122.246 120.400 0.125 0.000 2.032 40 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 40 K C -0.432 176.189 176.600 0.035 0.000 1.048 40 K CA 1.592 57.922 56.287 0.073 0.000 0.927 40 K CB -0.844 31.694 32.500 0.065 0.000 0.712 40 K HN 0.216 nan 8.250 nan 0.000 0.441 41 P HA -0.075 nan 4.420 nan 0.000 0.222 41 P C -0.332 176.785 177.300 -0.305 0.000 1.147 41 P CA 1.096 64.074 63.100 -0.204 0.000 0.790 41 P CB 0.016 31.491 31.700 -0.375 0.000 0.780 42 Y N -1.218 119.054 120.300 -0.047 0.000 2.596 42 Y HA 0.164 4.714 4.550 -0.001 0.000 0.326 42 Y C 1.845 177.740 175.900 -0.009 0.000 1.167 42 Y CA -0.709 57.365 58.100 -0.042 0.000 1.246 42 Y CB 0.356 38.744 38.460 -0.120 0.000 1.347 42 Y HN -0.223 nan 8.280 nan 0.000 0.515 43 D N 0.312 120.846 120.400 0.225 0.000 2.269 43 D HA -0.065 4.575 4.640 -0.001 0.000 0.208 43 D C -0.097 176.267 176.300 0.107 0.000 0.963 43 D CA 0.590 54.680 54.000 0.149 0.000 0.864 43 D CB 0.187 41.092 40.800 0.174 0.000 0.936 43 D HN 0.387 nan 8.370 nan 0.000 0.505 44 L N 1.943 123.227 121.223 0.103 0.000 2.371 44 L HA 0.194 4.533 4.340 -0.001 0.000 0.272 44 L C 0.624 177.462 176.870 -0.053 0.000 1.124 44 L CA -1.032 53.821 54.840 0.022 0.000 0.816 44 L CB 0.796 42.852 42.059 -0.004 0.000 1.129 44 L HN -0.015 nan 8.230 nan 0.000 0.448 45 N N 1.808 120.438 118.700 -0.117 0.000 2.447 45 N HA 0.294 5.034 4.740 -0.001 0.000 0.271 45 N C 0.666 176.009 175.510 -0.279 0.000 1.226 45 N CA -0.579 52.361 53.050 -0.183 0.000 0.980 45 N CB 0.861 39.238 38.487 -0.183 0.000 1.206 45 N HN 0.555 nan 8.380 nan 0.000 0.558 46 I N 0.064 120.401 120.570 -0.388 0.000 2.163 46 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 46 I C 1.551 177.394 176.117 -0.457 0.000 1.085 46 I CA 1.488 62.374 61.300 -0.689 0.000 1.347 46 I CB -0.498 36.980 38.000 -0.870 0.000 1.044 46 I HN 0.593 nan 8.210 nan 0.000 0.408 47 N N 0.126 118.612 118.700 -0.356 0.000 2.223 47 N HA -0.200 4.539 4.740 -0.001 0.000 0.185 47 N C 1.614 176.959 175.510 -0.275 0.000 1.016 47 N CA 1.006 53.896 53.050 -0.267 0.000 0.863 47 N CB 0.015 38.313 38.487 -0.315 0.000 0.983 47 N HN 0.414 nan 8.380 nan 0.000 0.429 48 E N -0.391 119.578 120.200 -0.386 0.000 2.107 48 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 48 E C 1.657 178.307 176.600 0.082 0.000 0.982 48 E CA 0.575 56.873 56.400 -0.171 0.000 0.809 48 E CB -0.089 29.509 29.700 -0.169 0.000 0.756 48 E HN 0.504 nan 8.360 nan 0.000 0.459 49 H N -0.006 119.051 119.070 -0.022 0.000 2.353 49 H HA -0.149 4.407 4.556 -0.001 0.000 0.300 49 H C 2.155 177.685 175.328 0.337 0.000 1.090 49 H CA 1.457 57.577 56.048 0.119 0.000 1.327 49 H CB 0.126 29.950 29.762 0.103 0.000 1.383 49 H HN 0.283 nan 8.280 nan 0.000 0.508 50 H N -0.053 119.113 119.070 0.161 0.000 2.353 50 H HA -0.106 4.449 4.556 -0.001 0.000 0.300 50 H C 2.440 177.880 175.328 0.186 0.000 1.090 50 H CA 1.107 57.268 56.048 0.188 0.000 1.327 50 H CB 0.216 30.081 29.762 0.171 0.000 1.383 50 H HN 0.312 nan 8.280 nan 0.000 0.508 51 I N 0.751 121.433 120.570 0.187 0.000 2.127 51 I HA -0.349 3.820 4.170 -0.001 0.000 0.241 51 I C 2.393 178.584 176.117 0.124 0.000 1.075 51 I CA 1.088 62.455 61.300 0.112 0.000 1.334 51 I CB -0.299 37.758 38.000 0.095 0.000 1.040 51 I HN 0.304 nan 8.210 nan 0.000 0.405 52 L N -0.349 120.970 121.223 0.161 0.000 2.013 52 L HA -0.299 4.041 4.340 -0.001 0.000 0.212 52 L C 2.554 179.430 176.870 0.009 0.000 1.073 52 L CA 1.805 56.704 54.840 0.099 0.000 0.753 52 L CB -0.914 41.280 42.059 0.226 0.000 0.890 52 L HN 0.590 nan 8.230 nan 0.000 0.432 53 W N 1.429 122.739 121.300 0.017 0.000 2.338 53 W HA -0.238 4.422 4.660 -0.001 0.000 0.304 53 W C 2.291 178.801 176.519 -0.015 0.000 1.212 53 W CA 1.799 59.172 57.345 0.048 0.000 1.264 53 W CB -0.207 29.323 29.460 0.116 0.000 1.142 53 W HN 0.114 nan 8.180 nan 0.000 0.512 54 I N 0.994 121.687 120.570 0.205 0.000 2.202 54 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 54 I C 2.782 178.846 176.117 -0.088 0.000 1.091 54 I CA 1.514 62.838 61.300 0.039 0.000 1.368 54 I CB -1.082 36.964 38.000 0.077 0.000 1.058 54 I HN -0.110 nan 8.210 nan 0.000 0.410 55 A N 0.407 123.184 122.820 -0.072 0.000 1.892 55 A HA -0.317 4.003 4.320 -0.001 0.000 0.218 55 A C 2.333 179.798 177.584 -0.198 0.000 1.188 55 A CA 1.993 53.962 52.037 -0.114 0.000 0.631 55 A CB -1.169 17.773 19.000 -0.095 0.000 0.822 55 A HN 0.544 nan 8.150 nan 0.000 0.447 56 Y N 0.359 120.384 120.300 -0.459 0.000 2.145 56 Y HA -0.235 4.315 4.550 -0.001 0.000 0.286 56 Y C 2.579 178.191 175.900 -0.480 0.000 1.145 56 Y CA 2.259 60.002 58.100 -0.595 0.000 1.148 56 Y CB -0.304 37.480 38.460 -1.127 0.000 0.981 56 Y HN 0.325 nan 8.280 nan 0.000 0.507 57 Q N 0.151 119.585 119.800 -0.610 0.000 2.084 57 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 57 Q C 2.245 177.980 176.000 -0.442 0.000 0.978 57 Q CA 1.764 57.212 55.803 -0.591 0.000 0.844 57 Q CB -0.423 28.032 28.738 -0.472 0.000 0.898 57 Q HN 0.555 nan 8.270 nan 0.000 0.426 58 L N 0.174 121.199 121.223 -0.331 0.000 2.567 58 L HA 0.098 4.438 4.340 -0.001 0.000 0.225 58 L C 0.143 176.882 176.870 -0.218 0.000 1.119 58 L CA -0.098 54.600 54.840 -0.236 0.000 0.871 58 L CB -0.144 41.830 42.059 -0.140 0.000 1.036 58 L HN 0.287 nan 8.230 nan 0.000 0.459 59 N N 1.473 120.011 118.700 -0.269 0.000 2.746 59 N HA -0.143 4.596 4.740 -0.001 0.000 0.250 59 N C 0.271 175.672 175.510 -0.182 0.000 1.055 59 N CA 0.803 53.715 53.050 -0.231 0.000 0.699 59 N CB -0.799 37.559 38.487 -0.215 0.000 0.919 59 N HN 0.591 nan 8.380 nan 0.000 0.548 60 G N -1.135 107.574 108.800 -0.150 0.000 3.067 60 G HA2 0.383 4.342 3.960 -0.001 0.000 0.686 60 G HA3 0.383 4.342 3.960 -0.001 0.000 0.686 60 G C -0.728 174.156 174.900 -0.026 0.000 1.119 60 G CA -0.086 44.950 45.100 -0.106 0.000 0.790 60 G HN 0.855 nan 8.290 nan 0.000 0.605 61 A N 1.758 124.626 122.820 0.080 0.000 2.449 61 A HA 1.025 5.345 4.320 -0.001 0.000 0.302 61 A C 0.470 178.200 177.584 0.245 0.000 1.048 61 A CA 0.458 52.598 52.037 0.173 0.000 0.708 61 A CB 1.417 20.473 19.000 0.092 0.000 1.274 61 A HN 2.475 nan 8.150 nan 0.000 0.410 62 S N 1.042 116.883 115.700 0.236 0.000 2.593 62 S HA 0.320 4.790 4.470 -0.001 0.000 0.269 62 S C 0.852 175.457 174.600 0.007 0.000 1.334 62 S CA -0.253 57.912 58.200 -0.058 0.000 1.015 62 S CB 0.354 63.441 63.200 -0.188 0.000 0.912 62 S HN 0.560 nan 8.310 nan 0.000 0.541 63 I N 2.079 122.652 120.570 0.006 0.000 2.454 63 I HA -0.150 4.019 4.170 -0.001 0.000 0.254 63 I C 2.611 178.765 176.117 0.062 0.000 1.156 63 I CA 1.584 62.935 61.300 0.085 0.000 1.433 63 I CB -0.689 37.438 38.000 0.211 0.000 1.082 63 I HN 0.898 nan 8.210 nan 0.000 0.432 64 S N -0.757 114.951 115.700 0.014 0.000 2.406 64 S HA -0.118 4.352 4.470 -0.001 0.000 0.228 64 S C 1.865 176.447 174.600 -0.029 0.000 1.020 64 S CA 0.679 58.872 58.200 -0.012 0.000 0.965 64 S CB -0.530 62.647 63.200 -0.039 0.000 0.798 64 S HN 0.487 nan 8.310 nan 0.000 0.488 65 E N 1.085 121.289 120.200 0.008 0.000 2.077 65 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 65 E C 1.914 178.580 176.600 0.109 0.000 0.989 65 E CA 1.227 57.657 56.400 0.049 0.000 0.800 65 E CB -0.236 29.596 29.700 0.219 0.000 0.746 65 E HN 0.429 nan 8.360 nan 0.000 0.452 66 I N 1.035 121.667 120.570 0.104 0.000 2.226 66 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 66 I C 2.498 178.655 176.117 0.067 0.000 1.100 66 I CA 1.093 62.449 61.300 0.093 0.000 1.374 66 I CB -1.351 36.699 38.000 0.083 0.000 1.057 66 I HN 0.054 nan 8.210 nan 0.000 0.413 67 A N 1.009 123.862 122.820 0.056 0.000 1.865 67 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 67 A C 2.494 180.095 177.584 0.029 0.000 1.191 67 A CA 2.037 54.104 52.037 0.050 0.000 0.623 67 A CB -0.656 18.361 19.000 0.029 0.000 0.826 67 A HN 0.343 nan 8.150 nan 0.000 0.444 68 K N -1.178 119.192 120.400 -0.050 0.000 1.978 68 K HA -0.149 4.171 4.320 -0.001 0.000 0.214 68 K C 1.765 178.388 176.600 0.038 0.000 1.049 68 K CA 2.069 58.293 56.287 -0.104 0.000 0.939 68 K CB -0.389 31.870 32.500 -0.401 0.000 0.721 68 K HN 0.477 nan 8.250 nan 0.000 0.441 69 F N -0.303 119.724 119.950 0.128 0.000 2.325 69 F HA -0.002 4.524 4.527 -0.001 0.000 0.299 69 F C 2.182 177.963 175.800 -0.031 0.000 1.090 69 F CA 0.653 58.667 58.000 0.024 0.000 1.392 69 F CB -0.021 38.914 39.000 -0.108 0.000 1.053 69 F HN 0.249 nan 8.300 nan 0.000 0.521 70 G N -0.290 108.526 108.800 0.027 0.000 2.939 70 G HA2 0.302 4.261 3.960 -0.001 0.000 0.210 70 G HA3 0.302 4.261 3.960 -0.001 0.000 0.210 70 G C 0.399 175.322 174.900 0.038 0.000 1.160 70 G CA 0.446 45.377 45.100 -0.280 0.000 0.770 70 G HN 0.106 nan 8.290 nan 0.000 0.543 74 V N -0.227 119.747 119.914 0.101 0.000 2.720 74 V HA -0.205 3.914 4.120 -0.001 0.000 0.256 74 V C 1.864 178.057 176.094 0.165 0.000 1.082 74 V CA 2.236 64.599 62.300 0.104 0.000 1.101 74 V CB -0.859 30.983 31.823 0.032 0.000 0.693 74 V HN 0.683 nan 8.190 nan 0.000 0.479 75 S N 1.544 117.353 115.700 0.182 0.000 2.357 75 S HA -0.192 4.278 4.470 -0.001 0.000 0.221 75 S C 1.942 176.613 174.600 0.118 0.000 1.031 75 S CA 1.681 59.968 58.200 0.145 0.000 0.982 75 S CB -1.344 61.919 63.200 0.104 0.000 0.853 75 S HN 0.701 nan 8.310 nan 0.000 0.458 76 T N 2.259 116.881 114.554 0.113 0.000 2.867 76 T HA 0.229 4.578 4.350 -0.001 0.000 0.268 76 T C 2.138 176.940 174.700 0.171 0.000 1.057 76 T CA 1.020 63.152 62.100 0.052 0.000 1.136 76 T CB -0.660 68.301 68.868 0.155 0.000 0.874 76 T HN 0.574 nan 8.240 nan 0.000 0.466 77 A N 1.324 124.276 122.820 0.220 0.000 1.854 77 A HA 0.111 4.431 4.320 -0.001 0.000 0.214 77 A C 2.014 179.750 177.584 0.253 0.000 1.192 77 A CA 1.018 53.197 52.037 0.235 0.000 0.611 77 A CB -1.052 18.060 19.000 0.187 0.000 0.832 77 A HN 0.419 nan 8.150 nan 0.000 0.442 78 F N 1.185 121.210 119.950 0.125 0.000 2.134 78 F HA -0.195 4.331 4.527 -0.001 0.000 0.299 78 F C 2.000 177.881 175.800 0.135 0.000 1.097 78 F CA 2.024 60.113 58.000 0.148 0.000 1.264 78 F CB -0.381 38.675 39.000 0.093 0.000 1.001 78 F HN 0.321 nan 8.300 nan 0.000 0.479 79 N N -0.561 118.216 118.700 0.128 0.000 2.058 79 N HA -0.202 4.537 4.740 -0.001 0.000 0.191 79 N C 1.782 177.261 175.510 -0.051 0.000 1.037 79 N CA 1.838 54.866 53.050 -0.037 0.000 0.848 79 N CB -0.450 37.960 38.487 -0.128 0.000 1.021 79 N HN 0.193 nan 8.380 nan 0.000 0.422 80 F N 0.500 120.474 119.950 0.041 0.000 2.259 80 F HA 0.041 4.567 4.527 -0.001 0.000 0.298 80 F C 2.573 178.397 175.800 0.039 0.000 1.088 80 F CA 0.566 58.590 58.000 0.040 0.000 1.358 80 F CB -0.611 38.423 39.000 0.058 0.000 1.040 80 F HN -0.001 nan 8.300 nan 0.000 0.505 81 S N -0.182 115.654 115.700 0.226 0.000 2.356 81 S HA -0.172 4.297 4.470 -0.001 0.000 0.223 81 S C 2.133 176.867 174.600 0.223 0.000 1.032 81 S CA 1.001 59.310 58.200 0.183 0.000 1.005 81 S CB -0.197 63.097 63.200 0.158 0.000 0.867 81 S HN 0.247 nan 8.310 nan 0.000 0.449 82 K N 1.292 121.716 120.400 0.040 0.000 2.032 82 K HA -0.092 4.227 4.320 -0.001 0.000 0.209 82 K C 2.140 178.734 176.600 -0.010 0.000 1.048 82 K CA 1.182 57.401 56.287 -0.113 0.000 0.927 82 K CB -0.325 31.969 32.500 -0.343 0.000 0.712 82 K HN 0.268 nan 8.250 nan 0.000 0.441 83 K N 0.783 121.204 120.400 0.036 0.000 2.044 83 K HA -0.123 4.196 4.320 -0.001 0.000 0.210 83 K C 2.232 178.862 176.600 0.050 0.000 1.049 83 K CA 1.286 57.612 56.287 0.064 0.000 0.927 83 K CB -0.164 32.434 32.500 0.163 0.000 0.713 83 K HN 0.060 nan 8.250 nan 0.000 0.443 84 L N 0.504 121.786 121.223 0.098 0.000 2.093 84 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 84 L C 2.540 179.444 176.870 0.057 0.000 1.085 84 L CA 1.057 55.942 54.840 0.075 0.000 0.755 84 L CB -0.304 41.843 42.059 0.147 0.000 0.904 84 L HN 0.298 nan 8.230 nan 0.000 0.435 85 E N 0.527 120.806 120.200 0.133 0.000 2.204 85 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 85 E C 1.539 178.169 176.600 0.051 0.000 0.990 85 E CA 1.076 57.571 56.400 0.158 0.000 0.821 85 E CB 0.198 30.089 29.700 0.318 0.000 0.750 85 E HN 0.577 nan 8.360 nan 0.000 0.477 86 E N -0.466 119.732 120.200 -0.002 0.000 2.447 86 E HA 0.022 4.372 4.350 -0.001 0.000 0.195 86 E C 1.561 178.113 176.600 -0.080 0.000 1.028 86 E CA -0.045 56.334 56.400 -0.035 0.000 0.876 86 E CB 0.298 29.975 29.700 -0.038 0.000 0.885 86 E HN 0.154 nan 8.360 nan 0.000 0.500 87 R N 0.108 120.513 120.500 -0.159 0.000 2.317 87 R HA 0.114 4.454 4.340 -0.001 0.000 0.208 87 R C 0.900 177.012 176.300 -0.314 0.000 0.914 87 R CA 0.512 56.423 56.100 -0.315 0.000 1.060 87 R CB 0.497 30.436 30.300 -0.602 0.000 1.015 87 R HN 0.120 nan 8.270 nan 0.000 0.498 88 G N 1.339 110.068 108.800 -0.118 0.000 2.246 88 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.273 88 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.273 88 G C 0.072 175.095 174.900 0.205 0.000 1.055 88 G CA 0.105 45.224 45.100 0.032 0.000 0.851 88 G HN 0.321 nan 8.290 nan 0.000 0.500 89 Y N -1.844 118.492 120.300 0.061 0.000 2.481 89 Y HA 0.568 5.117 4.550 -0.001 0.000 0.258 89 Y C 1.250 177.173 175.900 0.038 0.000 1.103 89 Y CA -0.702 57.430 58.100 0.054 0.000 1.287 89 Y CB 0.410 38.904 38.460 0.058 0.000 1.108 89 Y HN 0.302 nan 8.280 nan 0.000 0.529 90 L N -0.277 121.060 121.223 0.190 0.000 2.409 90 L HA 0.538 4.877 4.340 -0.001 0.000 0.262 90 L C -0.590 176.334 176.870 0.090 0.000 0.992 90 L CA -1.017 53.879 54.840 0.093 0.000 0.817 90 L CB 2.105 44.197 42.059 0.055 0.000 1.350 90 L HN -0.197 nan 8.230 nan 0.000 0.411 91 R N 2.044 122.557 120.500 0.023 0.000 2.670 91 R HA 0.512 4.852 4.340 -0.001 0.000 0.289 91 R C -1.567 174.726 176.300 -0.012 0.000 0.965 91 R CA -0.520 55.628 56.100 0.081 0.000 0.899 91 R CB 1.409 31.752 30.300 0.071 0.000 1.173 91 R HN 0.471 nan 8.270 nan 0.000 0.456 92 F N 0.354 120.332 119.950 0.047 0.000 2.379 92 F HA 0.386 4.913 4.527 -0.001 0.000 0.332 92 F C 0.793 176.643 175.800 0.083 0.000 1.096 92 F CA 0.180 58.219 58.000 0.064 0.000 1.105 92 F CB 1.988 41.016 39.000 0.046 0.000 1.189 92 F HN 0.285 nan 8.300 nan 0.000 0.515 93 S N 1.368 117.223 115.700 0.258 0.000 2.627 93 S HA 0.627 5.096 4.470 -0.001 0.000 0.283 93 S C -0.880 173.863 174.600 0.239 0.000 1.127 93 S CA -0.895 57.439 58.200 0.223 0.000 0.863 93 S CB 2.110 65.434 63.200 0.206 0.000 1.121 93 S HN 0.476 nan 8.310 nan 0.000 0.479 103 Y N 1.432 121.758 120.300 0.044 0.000 2.458 103 Y HA 0.768 5.317 4.550 -0.001 0.000 0.322 103 Y C 0.768 176.530 175.900 -0.231 0.000 1.259 103 Y CA -0.636 57.431 58.100 -0.055 0.000 1.302 103 Y CB 1.621 40.058 38.460 -0.039 0.000 1.314 103 Y HN 0.808 nan 8.280 nan 0.000 0.509 104 V N -0.813 119.050 119.914 -0.085 0.000 3.007 104 V HA 0.755 4.875 4.120 -0.001 0.000 0.311 104 V C -1.173 174.839 176.094 -0.136 0.000 1.120 104 V CA -0.865 61.255 62.300 -0.300 0.000 0.980 104 V CB 1.903 33.456 31.823 -0.450 0.000 1.033 104 V HN 0.819 nan 8.190 nan 0.000 0.429 105 Q N 1.652 121.373 119.800 -0.133 0.000 2.353 105 Q HA 0.610 4.950 4.340 -0.001 0.000 0.275 105 Q C -1.452 174.519 176.000 -0.049 0.000 1.029 105 Q CA -0.722 55.033 55.803 -0.080 0.000 0.848 105 Q CB 2.707 31.409 28.738 -0.061 0.000 1.390 105 Q HN 0.881 nan 8.270 nan 0.000 0.401 106 L N 2.453 123.647 121.223 -0.048 0.000 2.455 106 L HA 0.196 4.536 4.340 -0.001 0.000 0.272 106 L C 0.821 177.702 176.870 0.018 0.000 1.174 106 L CA 0.078 54.907 54.840 -0.018 0.000 0.869 106 L CB 0.092 42.118 42.059 -0.055 0.000 1.130 106 L HN 0.761 nan 8.230 nan 0.000 0.474 107 T N -1.606 112.982 114.554 0.057 0.000 2.824 107 T HA 0.075 4.424 4.350 -0.001 0.000 0.277 107 T C 0.962 175.702 174.700 0.068 0.000 0.975 107 T CA -0.658 61.485 62.100 0.071 0.000 0.966 107 T CB 1.348 70.280 68.868 0.107 0.000 1.054 107 T HN 0.707 nan 8.240 nan 0.000 0.533 108 E N 0.146 120.386 120.200 0.067 0.000 2.118 108 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 108 E C 1.772 178.414 176.600 0.070 0.000 0.992 108 E CA 1.546 57.983 56.400 0.062 0.000 0.804 108 E CB -0.041 29.691 29.700 0.054 0.000 0.741 108 E HN 0.768 nan 8.360 nan 0.000 0.458 109 E N -0.497 119.761 120.200 0.097 0.000 2.072 109 E HA -0.080 4.269 4.350 -0.001 0.000 0.190 109 E C 1.936 178.525 176.600 -0.019 0.000 0.982 109 E CA 1.075 57.541 56.400 0.110 0.000 0.803 109 E CB -0.510 29.345 29.700 0.257 0.000 0.755 109 E HN 0.380 nan 8.360 nan 0.000 0.453 110 G N 0.365 109.178 108.800 0.021 0.000 2.459 110 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 110 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 110 G C 1.676 176.538 174.900 -0.064 0.000 1.183 110 G CA 1.595 46.635 45.100 -0.101 0.000 0.776 110 G HN 0.252 nan 8.290 nan 0.000 0.552 111 T N 1.042 115.611 114.554 0.026 0.000 2.684 111 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 111 T C 2.218 177.020 174.700 0.171 0.000 1.036 111 T CA 1.834 64.005 62.100 0.119 0.000 1.148 111 T CB -0.225 68.719 68.868 0.127 0.000 0.863 111 T HN 0.523 nan 8.240 nan 0.000 0.436 112 E N 1.489 121.743 120.200 0.090 0.000 2.051 112 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 112 E C 2.075 178.701 176.600 0.043 0.000 0.991 112 E CA 1.386 57.838 56.400 0.086 0.000 0.799 112 E CB -0.912 28.824 29.700 0.061 0.000 0.748 112 E HN 0.308 nan 8.360 nan 0.000 0.449 113 V N 0.426 120.289 119.914 -0.084 0.000 2.515 113 V HA -0.143 3.976 4.120 -0.001 0.000 0.250 113 V C 2.187 178.125 176.094 -0.260 0.000 1.058 113 V CA 1.770 63.957 62.300 -0.188 0.000 1.064 113 V CB -0.718 30.823 31.823 -0.471 0.000 0.675 113 V HN 0.295 nan 8.190 nan 0.000 0.461 114 F N -0.437 119.339 119.950 -0.290 0.000 2.084 114 F HA -0.152 4.375 4.527 -0.001 0.000 0.296 114 F C 2.028 177.635 175.800 -0.323 0.000 1.111 114 F CA 1.653 59.462 58.000 -0.318 0.000 1.224 114 F CB -0.348 38.464 39.000 -0.314 0.000 0.991 114 F HN 0.132 nan 8.300 nan 0.000 0.471 115 W N 0.610 121.846 121.300 -0.106 0.000 2.402 115 W HA -0.146 4.513 4.660 -0.001 0.000 0.286 115 W C 3.035 179.479 176.519 -0.126 0.000 1.221 115 W CA 1.821 59.081 57.345 -0.142 0.000 1.257 115 W CB -0.607 28.833 29.460 -0.033 0.000 1.120 115 W HN 0.198 nan 8.180 nan 0.000 0.551 116 S N 0.048 115.800 115.700 0.087 0.000 2.368 116 S HA -0.210 4.259 4.470 -0.001 0.000 0.224 116 S C 1.817 176.428 174.600 0.018 0.000 1.029 116 S CA 1.307 59.569 58.200 0.104 0.000 0.988 116 S CB -0.803 62.502 63.200 0.175 0.000 0.838 116 S HN 0.281 nan 8.310 nan 0.000 0.462 117 L N 0.229 121.269 121.223 -0.306 0.000 2.013 117 L HA -0.096 4.244 4.340 -0.001 0.000 0.212 117 L C 2.605 179.482 176.870 0.012 0.000 1.073 117 L CA 1.063 55.641 54.840 -0.437 0.000 0.753 117 L CB -0.598 40.787 42.059 -1.123 0.000 0.890 117 L HN 0.305 nan 8.230 nan 0.000 0.432 118 L N -0.506 120.593 121.223 -0.207 0.000 2.131 118 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 118 L C 2.484 179.433 176.870 0.132 0.000 1.092 118 L CA 1.624 56.390 54.840 -0.123 0.000 0.759 118 L CB -0.724 40.888 42.059 -0.746 0.000 0.903 118 L HN 0.278 nan 8.230 nan 0.000 0.435 119 E N -0.744 119.568 120.200 0.187 0.000 2.152 119 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 119 E C 1.707 178.421 176.600 0.191 0.000 0.983 119 E CA 0.860 57.391 56.400 0.217 0.000 0.818 119 E CB 0.031 29.858 29.700 0.210 0.000 0.758 119 E HN 0.536 nan 8.360 nan 0.000 0.467 120 E N 0.166 120.513 120.200 0.244 0.000 2.511 120 E HA -0.045 4.304 4.350 -0.001 0.000 0.196 120 E C -0.012 176.702 176.600 0.190 0.000 1.066 120 E CA -0.180 56.366 56.400 0.243 0.000 0.871 120 E CB -0.052 29.853 29.700 0.342 0.000 0.863 120 E HN 0.112 nan 8.360 nan 0.000 0.520 121 F N 1.895 121.859 119.950 0.024 0.000 2.533 121 F HA 0.015 4.541 4.527 -0.001 0.000 0.378 121 F C -0.100 175.507 175.800 -0.322 0.000 1.070 121 F CA -0.209 57.592 58.000 -0.332 0.000 1.172 121 F CB 0.463 39.250 39.000 -0.354 0.000 1.085 121 F HN -0.225 nan 8.300 nan 0.000 0.552 122 D N 9.360 129.130 120.400 -1.051 0.000 2.462 122 D HA 0.290 4.929 4.640 -0.001 0.000 0.245 122 D C -1.832 173.757 176.300 -1.185 0.000 1.122 122 D CA -2.478 50.979 54.000 -0.906 0.000 0.864 122 D CB 1.747 42.266 40.800 -0.469 0.000 1.098 122 D HN 0.227 nan 8.370 nan 0.000 0.541 123 P HA -0.129 nan 4.420 nan 0.000 0.220 123 P C 1.248 177.993 177.300 -0.925 0.000 1.148 123 P CA 1.068 63.355 63.100 -1.356 0.000 0.803 123 P CB -0.097 30.558 31.700 -1.742 0.000 0.782 124 T N -2.300 111.867 114.554 -0.644 0.000 2.977 124 T HA -0.075 4.275 4.350 -0.001 0.000 0.271 124 T C 1.548 176.156 174.700 -0.153 0.000 1.105 124 T CA 0.696 62.656 62.100 -0.234 0.000 1.116 124 T CB -0.628 68.147 68.868 -0.156 0.000 0.878 124 T HN 0.141 nan 8.240 nan 0.000 0.509 125 R N 1.426 121.773 120.500 -0.254 0.000 2.466 125 R HA 0.287 4.626 4.340 -0.001 0.000 0.279 125 R C 0.216 176.422 176.300 -0.156 0.000 0.976 125 R CA -0.206 55.791 56.100 -0.172 0.000 1.081 125 R CB -0.089 30.104 30.300 -0.178 0.000 1.215 125 R HN 0.389 nan 8.270 nan 0.000 0.546 126 N N 0.501 119.114 118.700 -0.145 0.000 2.372 126 N HA 0.195 4.934 4.740 -0.001 0.000 0.285 126 N C 0.289 175.813 175.510 0.022 0.000 1.008 126 N CA 0.028 53.021 53.050 -0.094 0.000 0.880 126 N CB 1.972 40.365 38.487 -0.156 0.000 1.239 126 N HN 0.005 nan 8.380 nan 0.000 0.484 127 A N 3.465 126.289 122.820 0.006 0.000 1.930 127 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 127 A C 1.919 179.530 177.584 0.045 0.000 1.175 127 A CA 1.263 53.314 52.037 0.024 0.000 0.627 127 A CB -0.390 18.612 19.000 0.003 0.000 0.815 127 A HN 0.509 nan 8.150 nan 0.000 0.443 128 V N -1.195 118.744 119.914 0.042 0.000 2.358 128 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 128 V C 2.231 178.372 176.094 0.078 0.000 1.047 128 V CA 1.952 64.280 62.300 0.047 0.000 1.035 128 V CB -0.923 30.915 31.823 0.024 0.000 0.658 128 V HN 0.645 nan 8.190 nan 0.000 0.452 129 F N 1.291 121.213 119.950 -0.047 0.000 2.069 129 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 129 F C 2.457 178.287 175.800 0.050 0.000 1.113 129 F CA 2.077 60.068 58.000 -0.015 0.000 1.214 129 F CB -0.232 38.719 39.000 -0.082 0.000 0.978 129 F HN -0.019 nan 8.300 nan 0.000 0.474 130 K N -0.068 120.405 120.400 0.122 0.000 2.032 130 K HA -0.135 4.184 4.320 -0.001 0.000 0.209 130 K C 2.310 178.888 176.600 -0.036 0.000 1.048 130 K CA 1.300 57.597 56.287 0.017 0.000 0.927 130 K CB -1.034 31.518 32.500 0.086 0.000 0.712 130 K HN 0.477 nan 8.250 nan 0.000 0.441 131 G N 0.324 109.127 108.800 0.005 0.000 2.470 131 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.220 131 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.220 131 G C 1.250 176.163 174.900 0.021 0.000 1.121 131 G CA 0.719 45.829 45.100 0.016 0.000 0.766 131 G HN 0.184 nan 8.290 nan 0.000 0.553 132 S N 0.007 115.712 115.700 0.008 0.000 2.556 132 S HA 0.084 4.553 4.470 -0.001 0.000 0.216 132 S C 2.097 176.709 174.600 0.021 0.000 0.970 132 S CA -0.145 58.100 58.200 0.075 0.000 0.912 132 S CB 0.209 63.529 63.200 0.200 0.000 0.790 132 S HN 0.233 nan 8.310 nan 0.000 0.504 133 Q N 1.601 121.341 119.800 -0.099 0.000 2.050 133 Q HA -0.025 4.314 4.340 -0.001 0.000 0.202 133 Q C -0.746 175.308 176.000 0.091 0.000 0.980 133 Q CA 1.637 57.379 55.803 -0.103 0.000 0.840 133 Q CB -1.979 26.707 28.738 -0.086 0.000 0.898 133 Q HN 0.389 nan 8.270 nan 0.000 0.424 134 P HA -0.133 nan 4.420 nan 0.000 0.215 134 P C 1.560 178.916 177.300 0.093 0.000 1.157 134 P CA 1.043 64.201 63.100 0.096 0.000 0.868 134 P CB -0.177 31.557 31.700 0.056 0.000 0.788 135 L N -2.554 118.736 121.223 0.112 0.000 2.042 135 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 135 L C 2.598 179.563 176.870 0.159 0.000 1.076 135 L CA 1.637 56.591 54.840 0.190 0.000 0.749 135 L CB -1.058 41.133 42.059 0.221 0.000 0.893 135 L HN -0.049 nan 8.230 nan 0.000 0.432 136 Y N -0.393 119.839 120.300 -0.114 0.000 2.181 136 Y HA -0.291 4.258 4.550 -0.001 0.000 0.288 136 Y C 2.770 178.474 175.900 -0.327 0.000 1.146 136 Y CA 1.711 59.599 58.100 -0.353 0.000 1.164 136 Y CB -0.058 37.947 38.460 -0.758 0.000 0.982 136 Y HN 0.213 nan 8.280 nan 0.000 0.515 137 H N -1.280 117.818 119.070 0.045 0.000 2.470 137 H HA -0.077 4.479 4.556 -0.001 0.000 0.289 137 H C 2.047 177.306 175.328 -0.115 0.000 1.033 137 H CA 1.213 57.253 56.048 -0.014 0.000 1.331 137 H CB 0.011 29.777 29.762 0.006 0.000 1.414 137 H HN 0.361 nan 8.280 nan 0.000 0.545 138 L N -0.090 121.090 121.223 -0.072 0.000 2.023 138 L HA -0.070 4.269 4.340 -0.001 0.000 0.205 138 L C 1.641 178.281 176.870 -0.383 0.000 1.073 138 L CA 1.606 56.274 54.840 -0.286 0.000 0.745 138 L CB -0.646 41.138 42.059 -0.460 0.000 0.900 138 L HN -0.024 nan 8.230 nan 0.000 0.435 139 F N -0.279 119.581 119.950 -0.150 0.000 2.754 139 F HA 0.327 4.854 4.527 -0.001 0.000 0.297 139 F C 1.915 177.550 175.800 -0.276 0.000 1.122 139 F CA 0.581 58.476 58.000 -0.175 0.000 1.400 139 F CB -0.414 38.498 39.000 -0.148 0.000 1.117 139 F HN 0.231 nan 8.300 nan 0.000 0.587 140 G N 1.051 109.670 108.800 -0.302 0.000 2.162 140 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.260 140 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.260 140 G C 0.188 174.611 174.900 -0.795 0.000 0.976 140 G CA 0.696 45.492 45.100 -0.506 0.000 0.655 140 G HN 0.567 nan 8.290 nan 0.000 0.533 141 K N -1.791 118.126 120.400 -0.805 0.000 2.578 141 K HA 0.743 5.062 4.320 -0.001 0.000 0.287 141 K C -0.556 175.820 176.600 -0.373 0.000 1.010 141 K CA -1.392 54.502 56.287 -0.654 0.000 0.889 141 K CB 0.603 32.981 32.500 -0.203 0.000 1.514 141 K HN -0.022 nan 8.250 nan 0.000 0.424 142 F N 2.097 122.105 119.950 0.097 0.000 2.459 142 F HA 0.261 4.788 4.527 -0.000 0.000 0.346 142 F C -1.652 174.160 175.800 0.020 0.000 1.128 142 F CA -1.561 56.533 58.000 0.157 0.000 1.268 142 F CB 0.270 39.379 39.000 0.181 0.000 1.161 142 F HN 0.399 nan 8.300 nan 0.000 0.583 143 P HA 0.000 nan 4.420 nan 0.000 0.268 143 P C 0.026 177.339 177.300 0.021 0.000 1.205 143 P CA 0.016 63.133 63.100 0.029 0.000 0.771 143 P CB 0.811 32.543 31.700 0.053 0.000 0.858 144 E N 1.823 121.988 120.200 -0.059 0.000 2.208 144 E HA -0.051 4.299 4.350 -0.001 0.000 0.193 144 E C 0.969 177.542 176.600 -0.045 0.000 0.988 144 E CA 0.910 57.280 56.400 -0.049 0.000 0.828 144 E CB -0.587 29.066 29.700 -0.079 0.000 0.763 144 E HN 0.489 nan 8.360 nan 0.000 0.478 145 V N -1.696 118.194 119.914 -0.040 0.000 5.359 145 V HA -0.325 3.794 4.120 -0.001 0.000 0.278 145 V C 1.363 177.438 176.094 -0.032 0.000 0.622 145 V CA 0.893 63.180 62.300 -0.021 0.000 0.649 145 V CB -2.941 28.885 31.823 0.004 0.000 0.408 145 V HN 0.237 nan 8.190 nan 0.000 0.918 146 A N -0.441 122.354 122.820 -0.041 0.000 1.908 146 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 146 A C 1.290 178.866 177.584 -0.015 0.000 1.181 146 A CA 1.754 53.767 52.037 -0.040 0.000 0.627 146 A CB -0.269 18.705 19.000 -0.042 0.000 0.818 146 A HN 0.939 nan 8.150 nan 0.000 0.445 153 R N 1.033 121.684 120.500 0.251 0.000 2.096 153 R HA -0.186 4.154 4.340 -0.001 0.000 0.235 153 R C 2.211 178.633 176.300 0.203 0.000 1.127 153 R CA 2.389 58.636 56.100 0.244 0.000 0.968 153 R CB -0.299 30.106 30.300 0.175 0.000 0.861 153 R HN 0.445 nan 8.270 nan 0.000 0.440 154 H N -0.142 118.991 119.070 0.104 0.000 2.389 154 H HA 0.005 4.561 4.556 -0.001 0.000 0.299 154 H C 1.852 177.196 175.328 0.027 0.000 1.081 154 H CA 2.109 58.193 56.048 0.060 0.000 1.345 154 H CB 0.085 29.872 29.762 0.042 0.000 1.393 154 H HN 0.206 nan 8.280 nan 0.000 0.520 155 I N -0.916 119.746 120.570 0.154 0.000 2.193 155 I HA -0.240 3.930 4.170 -0.001 0.000 0.240 155 I C 1.233 177.205 176.117 -0.243 0.000 1.084 155 I CA 1.125 62.399 61.300 -0.043 0.000 1.365 155 I CB -0.105 37.864 38.000 -0.052 0.000 1.064 155 I HN 0.279 nan 8.210 nan 0.000 0.410 156 Y N 0.754 120.983 120.300 -0.118 0.000 2.478 156 Y HA 0.376 4.926 4.550 -0.001 0.000 0.261 156 Y C 1.284 177.167 175.900 -0.028 0.000 1.127 156 Y CA 0.309 58.284 58.100 -0.209 0.000 1.288 156 Y CB -0.037 38.023 38.460 -0.667 0.000 1.084 156 Y HN 0.205 nan 8.280 nan 0.000 0.530 157 G N 0.459 109.347 108.800 0.146 0.000 2.781 157 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.683 157 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.683 157 G C -0.061 174.967 174.900 0.214 0.000 1.390 157 G CA -0.218 44.952 45.100 0.117 0.000 0.850 157 G HN 0.172 nan 8.290 nan 0.000 0.557 158 D N 0.213 120.702 120.400 0.149 0.000 2.149 158 D HA -0.058 4.582 4.640 -0.001 0.000 0.198 158 D C 1.969 178.392 176.300 0.205 0.000 0.990 158 D CA 1.726 55.823 54.000 0.162 0.000 0.839 158 D CB -0.131 40.731 40.800 0.103 0.000 0.948 158 D HN 0.506 nan 8.370 nan 0.000 0.460 159 D N -0.205 120.311 120.400 0.194 0.000 2.144 159 D HA -0.075 4.565 4.640 -0.001 0.000 0.199 159 D C 0.945 177.447 176.300 0.338 0.000 0.984 159 D CA 0.200 54.327 54.000 0.212 0.000 0.834 159 D CB -0.302 40.576 40.800 0.129 0.000 0.955 159 D HN 0.175 nan 8.370 nan 0.000 0.465 163 I N 0.922 121.298 120.570 -0.325 0.000 2.530 163 I HA -0.163 4.007 4.170 -0.001 0.000 0.257 163 I C 1.363 177.225 176.117 -0.424 0.000 1.179 163 I CA 1.412 62.336 61.300 -0.627 0.000 1.440 163 I CB -0.016 37.398 38.000 -0.978 0.000 1.087 163 I HN 0.090 nan 8.210 nan 0.000 0.440 164 F N 0.051 119.904 119.950 -0.161 0.000 2.558 164 F HA -0.064 4.463 4.527 -0.001 0.000 0.298 164 F C 2.238 178.003 175.800 -0.058 0.000 1.119 164 F CA 0.614 58.565 58.000 -0.083 0.000 1.451 164 F CB -0.171 38.799 39.000 -0.050 0.000 1.091 164 F HN 0.063 nan 8.300 nan 0.000 0.563 165 E N -0.552 119.695 120.200 0.077 0.000 2.140 165 E HA -0.057 4.293 4.350 -0.001 0.000 0.191 165 E C 2.163 178.744 176.600 -0.030 0.000 0.973 165 E CA 1.318 57.736 56.400 0.030 0.000 0.829 165 E CB -0.404 29.309 29.700 0.022 0.000 0.781 165 E HN 0.141 nan 8.360 nan 0.000 0.466 166 T N -0.134 114.362 114.554 -0.097 0.000 2.821 166 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 166 T C 1.966 176.583 174.700 -0.139 0.000 1.046 166 T CA 1.335 63.346 62.100 -0.147 0.000 1.139 166 T CB -0.240 68.488 68.868 -0.234 0.000 0.871 166 T HN -0.002 nan 8.240 nan 0.000 0.454 167 S N 1.113 116.745 115.700 -0.113 0.000 2.406 167 S HA 0.130 4.599 4.470 -0.001 0.000 0.228 167 S C 1.945 176.556 174.600 0.019 0.000 1.020 167 S CA 0.415 58.590 58.200 -0.041 0.000 0.965 167 S CB -0.400 62.832 63.200 0.053 0.000 0.798 167 S HN 0.293 nan 8.310 nan 0.000 0.488 168 L N 1.109 122.349 121.223 0.028 0.000 1.955 168 L HA -0.112 4.228 4.340 -0.001 0.000 0.213 168 L C 1.432 178.310 176.870 0.013 0.000 1.072 168 L CA 0.965 55.829 54.840 0.040 0.000 0.755 168 L CB -0.963 41.126 42.059 0.051 0.000 0.888 168 L HN 0.304 nan 8.230 nan 0.000 0.432 169 T N 0.000 114.545 114.554 -0.016 0.000 3.816 169 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 169 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 169 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 169 T HN 0.000 nan 8.240 nan 0.000 0.658