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 3l6i_1_A DATA FIRST_RESID 7 DATA SEQUENCE HHSHXNQLTQ YTITEQEINQ SLAKHNNFSK DIGLPGVADA HIVLTNLTSQ DATA SEQUENCE IGREEPNKVT LTGDANLDXN SLFGSQKATX KLKLKALPVF DKEKGAIFLK DATA SEQUENCE EXEVVDATVQ PEKXQTVXQT LLPYLNQALR NYFNQQPAYV LREDGSQGEA DATA SEQUENCE XAKKLAKGIE VKPGEIVIPF T 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 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.299 175.328 -0.048 0.000 0.993 7 H CA 0.000 56.048 56.048 0.001 0.000 1.023 7 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 8 H N 2.073 120.924 119.070 -0.364 0.000 2.543 8 H HA -0.048 4.508 4.556 -0.000 0.000 0.286 8 H C 1.381 176.631 175.328 -0.131 0.000 1.037 8 H CA 1.082 57.013 56.048 -0.195 0.000 1.250 8 H CB -0.122 29.508 29.762 -0.219 0.000 1.373 8 H HN 0.403 nan 8.280 nan 0.000 0.580 9 S N 0.112 115.607 115.700 -0.341 0.000 2.515 9 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 9 S C 0.707 175.116 174.600 -0.318 0.000 0.987 9 S CA -0.124 57.929 58.200 -0.245 0.000 0.936 9 S CB -0.264 62.808 63.200 -0.213 0.000 0.766 9 S HN 0.474 nan 8.310 nan 0.000 0.528 13 Q N 0.658 120.511 119.800 0.089 0.000 2.342 13 Q HA 0.504 4.844 4.340 -0.000 0.000 0.267 13 Q C 0.106 176.165 176.000 0.098 0.000 1.038 13 Q CA -0.443 55.386 55.803 0.044 0.000 0.832 13 Q CB 2.684 31.405 28.738 -0.028 0.000 1.323 13 Q HN 0.245 nan 8.270 nan 0.000 0.448 14 L N 0.332 121.597 121.223 0.072 0.000 2.556 14 L HA 0.054 4.394 4.340 -0.000 0.000 0.226 14 L C 1.696 178.674 176.870 0.180 0.000 1.089 14 L CA 0.807 55.737 54.840 0.151 0.000 0.864 14 L CB 0.463 42.587 42.059 0.108 0.000 1.067 14 L HN 0.746 nan 8.230 nan 0.000 0.477 15 T N -3.596 110.928 114.554 -0.051 0.000 3.003 15 T HA 0.218 4.568 4.350 -0.000 0.000 0.261 15 T C 0.344 174.652 174.700 -0.653 0.000 1.003 15 T CA -0.363 61.660 62.100 -0.127 0.000 0.917 15 T CB 0.373 69.196 68.868 -0.075 0.000 1.084 15 T HN 0.366 nan 8.240 nan 0.000 0.522 16 Q N -0.753 118.406 119.800 -1.069 0.000 2.738 16 Q HA 0.560 4.900 4.340 -0.000 0.000 0.301 16 Q C -2.141 173.339 176.000 -0.867 0.000 0.901 16 Q CA -1.314 53.750 55.803 -1.231 0.000 0.756 16 Q CB 1.115 29.550 28.738 -0.505 0.000 1.463 16 Q HN 0.217 nan 8.270 nan 0.000 0.432 17 Y N 0.291 120.261 120.300 -0.549 0.000 2.442 17 Y HA 0.593 5.143 4.550 0.000 0.000 0.344 17 Y C -1.496 174.329 175.900 -0.125 0.000 0.976 17 Y CA -0.305 57.705 58.100 -0.150 0.000 1.040 17 Y CB 2.791 41.328 38.460 0.129 0.000 1.228 17 Y HN 0.754 nan 8.280 nan 0.000 0.451 18 T N 7.351 121.412 114.554 -0.823 0.000 2.797 18 T HA 0.578 4.928 4.350 -0.000 0.000 0.279 18 T C -0.698 173.578 174.700 -0.706 0.000 0.991 18 T CA -0.424 61.325 62.100 -0.585 0.000 0.979 18 T CB 0.625 69.275 68.868 -0.364 0.000 0.943 18 T HN 0.472 nan 8.240 nan 0.000 0.444 19 I N 3.613 123.917 120.570 -0.444 0.000 2.382 19 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 19 I C 1.049 177.011 176.117 -0.259 0.000 1.002 19 I CA -0.763 60.304 61.300 -0.390 0.000 1.135 19 I CB 1.661 39.380 38.000 -0.467 0.000 1.288 19 I HN 0.673 nan 8.210 nan 0.000 0.448 20 T N 0.431 114.865 114.554 -0.200 0.000 2.849 20 T HA 0.235 4.585 4.350 -0.000 0.000 0.284 20 T C 0.985 175.628 174.700 -0.095 0.000 1.004 20 T CA -0.472 61.551 62.100 -0.129 0.000 1.021 20 T CB 1.382 70.193 68.868 -0.095 0.000 1.013 20 T HN 0.605 nan 8.240 nan 0.000 0.527 21 E N -0.018 120.141 120.200 -0.068 0.000 2.097 21 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 21 E C 2.246 178.831 176.600 -0.025 0.000 1.000 21 E CA 1.629 58.003 56.400 -0.044 0.000 0.804 21 E CB -0.104 29.575 29.700 -0.036 0.000 0.740 21 E HN 0.817 nan 8.360 nan 0.000 0.454 22 Q N 0.480 120.266 119.800 -0.024 0.000 2.119 22 Q HA -0.216 4.124 4.340 -0.000 0.000 0.201 22 Q C 1.753 177.763 176.000 0.018 0.000 0.972 22 Q CA 1.441 57.241 55.803 -0.004 0.000 0.847 22 Q CB 0.142 28.876 28.738 -0.006 0.000 0.903 22 Q HN 0.300 nan 8.270 nan 0.000 0.433 23 E N 0.140 120.346 120.200 0.011 0.000 2.051 23 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 23 E C 1.986 178.666 176.600 0.133 0.000 0.991 23 E CA 1.064 57.507 56.400 0.071 0.000 0.799 23 E CB -0.008 29.702 29.700 0.017 0.000 0.748 23 E HN 0.380 nan 8.360 nan 0.000 0.449 24 I N 1.759 122.361 120.570 0.054 0.000 2.226 24 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 24 I C 1.759 177.938 176.117 0.103 0.000 1.100 24 I CA 1.454 62.818 61.300 0.106 0.000 1.374 24 I CB -1.190 36.827 38.000 0.028 0.000 1.057 24 I HN 0.183 nan 8.210 nan 0.000 0.413 25 N N 0.324 119.057 118.700 0.056 0.000 2.120 25 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 25 N C 1.790 177.329 175.510 0.048 0.000 1.024 25 N CA 0.955 54.030 53.050 0.043 0.000 0.852 25 N CB -0.093 38.407 38.487 0.021 0.000 1.003 25 N HN 0.488 nan 8.380 nan 0.000 0.424 26 Q N 0.212 120.043 119.800 0.053 0.000 2.123 26 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 26 Q C 2.152 178.154 176.000 0.004 0.000 0.966 26 Q CA 0.879 56.702 55.803 0.032 0.000 0.845 26 Q CB -0.036 28.724 28.738 0.037 0.000 0.907 26 Q HN 0.218 nan 8.270 nan 0.000 0.439 27 S N 0.652 116.379 115.700 0.044 0.000 2.348 27 S HA -0.119 4.351 4.470 -0.000 0.000 0.221 27 S C 1.925 176.491 174.600 -0.057 0.000 1.033 27 S CA 0.890 59.060 58.200 -0.049 0.000 1.010 27 S CB -0.259 63.030 63.200 0.149 0.000 0.891 27 S HN 0.291 nan 8.310 nan 0.000 0.442 28 L N 1.177 122.455 121.223 0.091 0.000 2.043 28 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 28 L C 2.894 179.827 176.870 0.105 0.000 1.075 28 L CA 1.393 56.321 54.840 0.147 0.000 0.752 28 L CB -0.758 41.382 42.059 0.135 0.000 0.891 28 L HN 0.440 nan 8.230 nan 0.000 0.432 29 A N -0.333 122.516 122.820 0.049 0.000 1.978 29 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 29 A C 2.296 179.885 177.584 0.009 0.000 1.170 29 A CA 1.601 53.660 52.037 0.036 0.000 0.636 29 A CB -0.242 18.769 19.000 0.017 0.000 0.810 29 A HN 0.268 nan 8.150 nan 0.000 0.448 30 K N -0.685 119.667 120.400 -0.078 0.000 2.044 30 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 30 K C 1.728 178.302 176.600 -0.044 0.000 1.045 30 K CA 1.805 58.010 56.287 -0.138 0.000 0.951 30 K CB -0.739 31.561 32.500 -0.333 0.000 0.738 30 K HN 0.790 nan 8.250 nan 0.000 0.443 31 H N 0.142 119.265 119.070 0.087 0.000 2.512 31 H HA 0.014 4.570 4.556 -0.000 0.000 0.279 31 H C 0.540 175.990 175.328 0.203 0.000 0.999 31 H CA -0.128 55.983 56.048 0.105 0.000 1.283 31 H CB 0.014 29.818 29.762 0.069 0.000 1.421 31 H HN 0.105 nan 8.280 nan 0.000 0.554 32 N N 1.857 120.769 118.700 0.354 0.000 2.400 32 N HA -0.057 4.683 4.740 -0.000 0.000 0.267 32 N C -0.877 174.798 175.510 0.274 0.000 1.208 32 N CA -0.012 53.286 53.050 0.413 0.000 0.951 32 N CB 0.119 38.847 38.487 0.403 0.000 1.227 32 N HN 0.197 nan 8.380 nan 0.000 0.488 33 N N 3.873 122.732 118.700 0.265 0.000 2.644 33 N HA 0.035 4.775 4.740 -0.000 0.000 0.313 33 N C -1.146 174.302 175.510 -0.103 0.000 1.863 33 N CA -0.356 52.762 53.050 0.112 0.000 0.918 33 N CB 0.104 38.664 38.487 0.122 0.000 1.320 33 N HN 0.449 nan 8.380 nan 0.000 0.490 34 F N 2.316 122.026 119.950 -0.400 0.000 2.494 34 F HA 0.132 4.659 4.527 0.000 0.000 0.369 34 F C 0.309 175.892 175.800 -0.363 0.000 1.098 34 F CA 0.095 57.653 58.000 -0.736 0.000 1.154 34 F CB 0.492 39.126 39.000 -0.611 0.000 1.103 34 F HN -0.096 nan 8.300 nan 0.000 0.549 35 S N 6.942 122.224 115.700 -0.696 0.000 2.673 35 S HA 0.502 4.972 4.470 -0.000 0.000 0.256 35 S C -1.097 173.126 174.600 -0.629 0.000 1.141 35 S CA -0.744 57.173 58.200 -0.471 0.000 1.109 35 S CB 0.014 63.155 63.200 -0.098 0.000 1.101 35 S HN 0.563 nan 8.310 nan 0.000 0.471 36 K N 2.232 122.099 120.400 -0.888 0.000 2.444 36 K HA 0.523 4.843 4.320 -0.000 0.000 0.252 36 K C -1.308 175.050 176.600 -0.402 0.000 0.993 36 K CA -0.807 55.113 56.287 -0.612 0.000 0.847 36 K CB 1.264 33.286 32.500 -0.796 0.000 1.340 36 K HN 0.559 nan 8.250 nan 0.000 0.446 37 D N 1.937 122.276 120.400 -0.101 0.000 2.168 37 D HA 0.457 5.097 4.640 -0.000 0.000 0.246 37 D C 0.066 176.366 176.300 0.000 0.000 1.050 37 D CA -0.343 53.664 54.000 0.012 0.000 0.857 37 D CB 1.513 42.365 40.800 0.086 0.000 1.169 37 D HN 0.392 nan 8.370 nan 0.000 0.453 38 I N -1.966 118.609 120.570 0.009 0.000 2.582 38 I HA 0.778 4.948 4.170 -0.000 0.000 0.292 38 I C 0.417 176.490 176.117 -0.073 0.000 1.066 38 I CA -0.536 60.786 61.300 0.038 0.000 1.053 38 I CB 2.161 40.219 38.000 0.097 0.000 1.241 38 I HN 0.585 nan 8.210 nan 0.000 0.421 39 G N 4.835 113.500 108.800 -0.225 0.000 2.418 39 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.206 39 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.206 39 G C -1.326 173.290 174.900 -0.472 0.000 1.202 39 G CA -0.693 44.028 45.100 -0.633 0.000 1.061 39 G HN 0.762 nan 8.290 nan 0.000 0.563 40 L N 1.544 122.554 121.223 -0.356 0.000 2.353 40 L HA 0.426 4.766 4.340 -0.000 0.000 0.270 40 L C -2.387 174.409 176.870 -0.124 0.000 1.003 40 L CA -1.803 52.910 54.840 -0.211 0.000 0.862 40 L CB 2.129 44.073 42.059 -0.192 0.000 1.221 40 L HN 0.225 nan 8.230 nan 0.000 0.430 41 P HA 0.025 nan 4.420 nan 0.000 0.264 41 P C 0.989 178.246 177.300 -0.072 0.000 1.183 41 P CA 0.867 63.927 63.100 -0.067 0.000 0.763 41 P CB 0.852 32.523 31.700 -0.049 0.000 0.807 42 G N 1.155 109.908 108.800 -0.078 0.000 2.234 42 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 42 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 42 G C 0.677 175.515 174.900 -0.103 0.000 0.987 42 G CA 0.432 45.472 45.100 -0.099 0.000 0.625 42 G HN 0.427 nan 8.290 nan 0.000 0.532 43 V N -0.902 118.962 119.914 -0.083 0.000 3.001 43 V HA 0.766 4.886 4.120 -0.000 0.000 0.228 43 V C 1.039 177.100 176.094 -0.055 0.000 1.204 43 V CA 1.514 63.774 62.300 -0.067 0.000 1.247 43 V CB 0.695 32.482 31.823 -0.060 0.000 1.093 43 V HN 1.661 nan 8.190 nan 0.000 0.504 44 A N 0.976 123.750 122.820 -0.078 0.000 2.667 44 A HA 0.630 4.950 4.320 -0.000 0.000 0.291 44 A C -1.741 175.777 177.584 -0.109 0.000 1.123 44 A CA -0.146 51.848 52.037 -0.072 0.000 0.832 44 A CB 0.875 19.837 19.000 -0.063 0.000 1.396 44 A HN 0.330 nan 8.150 nan 0.000 0.401 45 D N 1.835 122.191 120.400 -0.074 0.000 2.476 45 D HA 0.629 5.269 4.640 -0.000 0.000 0.251 45 D C -0.322 175.964 176.300 -0.023 0.000 1.291 45 D CA 0.335 54.294 54.000 -0.069 0.000 0.939 45 D CB 1.504 42.269 40.800 -0.059 0.000 1.221 45 D HN 0.741 nan 8.370 nan 0.000 0.567 46 A N 3.428 126.240 122.820 -0.012 0.000 2.330 46 A HA 0.563 4.883 4.320 -0.000 0.000 0.327 46 A C -0.991 176.625 177.584 0.053 0.000 1.155 46 A CA -0.698 51.353 52.037 0.024 0.000 0.803 46 A CB 0.830 19.841 19.000 0.018 0.000 1.208 46 A HN 0.717 nan 8.150 nan 0.000 0.477 47 H N 1.328 120.392 119.070 -0.010 0.000 2.517 47 H HA 0.657 5.213 4.556 -0.000 0.000 0.317 47 H C -0.869 174.465 175.328 0.009 0.000 1.080 47 H CA -0.198 55.840 56.048 -0.016 0.000 1.301 47 H CB 0.835 30.580 29.762 -0.028 0.000 1.425 47 H HN 0.634 nan 8.280 nan 0.000 0.471 48 I N 6.015 126.312 120.570 -0.456 0.000 2.498 48 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 48 I C -1.515 174.502 176.117 -0.167 0.000 1.032 48 I CA -0.865 60.339 61.300 -0.159 0.000 1.073 48 I CB 1.242 39.262 38.000 0.033 0.000 1.251 48 I HN 0.381 nan 8.210 nan 0.000 0.426 49 V N 7.707 127.612 119.914 -0.015 0.000 2.495 49 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 49 V C -0.503 175.661 176.094 0.116 0.000 1.031 49 V CA -0.674 61.656 62.300 0.051 0.000 0.871 49 V CB 1.632 33.486 31.823 0.052 0.000 0.988 49 V HN 0.552 nan 8.190 nan 0.000 0.432 50 L N 5.564 126.899 121.223 0.187 0.000 2.307 50 L HA 0.864 5.204 4.340 -0.000 0.000 0.284 50 L C 0.278 177.206 176.870 0.098 0.000 1.023 50 L CA 0.561 55.469 54.840 0.112 0.000 0.810 50 L CB 1.817 43.909 42.059 0.055 0.000 1.231 50 L HN 0.953 nan 8.230 nan 0.000 0.423 51 T N 0.136 114.727 114.554 0.062 0.000 2.887 51 T HA 0.505 4.855 4.350 -0.000 0.000 0.292 51 T C -0.190 174.535 174.700 0.041 0.000 1.087 51 T CA -0.774 61.361 62.100 0.059 0.000 1.009 51 T CB 1.408 70.305 68.868 0.049 0.000 1.203 51 T HN 0.535 nan 8.240 nan 0.000 0.518 52 N N 0.057 118.782 118.700 0.041 0.000 2.758 52 N HA -0.120 4.620 4.740 -0.000 0.000 0.248 52 N C -0.728 174.791 175.510 0.016 0.000 1.076 52 N CA 0.236 53.301 53.050 0.026 0.000 0.696 52 N CB -1.603 36.895 38.487 0.017 0.000 0.979 52 N HN 0.717 nan 8.380 nan 0.000 0.550 53 L N 0.877 122.114 121.223 0.023 0.000 2.418 53 L HA 0.154 4.494 4.340 -0.000 0.000 0.274 53 L C 0.698 177.566 176.870 -0.004 0.000 1.135 53 L CA 0.578 55.418 54.840 -0.001 0.000 0.870 53 L CB 0.581 42.641 42.059 0.003 0.000 1.154 53 L HN 0.016 nan 8.230 nan 0.000 0.462 54 T N 1.532 116.075 114.554 -0.019 0.000 2.841 54 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 54 T C -0.154 174.529 174.700 -0.029 0.000 1.000 54 T CA -0.673 61.418 62.100 -0.015 0.000 0.977 54 T CB 1.823 70.684 68.868 -0.013 0.000 0.979 54 T HN 0.659 nan 8.240 nan 0.000 0.446 55 S N 3.172 118.857 115.700 -0.025 0.000 2.593 55 S HA 0.676 5.146 4.470 -0.000 0.000 0.297 55 S C -1.084 173.498 174.600 -0.030 0.000 1.112 55 S CA -0.904 57.276 58.200 -0.033 0.000 1.043 55 S CB 1.513 64.695 63.200 -0.029 0.000 1.054 55 S HN 0.497 nan 8.310 nan 0.000 0.516 56 Q N 1.540 121.320 119.800 -0.033 0.000 2.310 56 Q HA 0.472 4.812 4.340 -0.000 0.000 0.270 56 Q C -1.177 174.804 176.000 -0.031 0.000 1.025 56 Q CA -0.192 55.593 55.803 -0.030 0.000 0.772 56 Q CB 1.975 30.696 28.738 -0.028 0.000 1.253 56 Q HN 0.788 nan 8.270 nan 0.000 0.450 57 I N 0.783 121.334 120.570 -0.033 0.000 2.312 57 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 57 I C 1.024 177.122 176.117 -0.031 0.000 1.008 57 I CA -0.153 61.127 61.300 -0.033 0.000 1.226 57 I CB 1.353 39.328 38.000 -0.041 0.000 1.371 57 I HN 0.855 nan 8.210 nan 0.000 0.468 58 G N 5.530 114.315 108.800 -0.026 0.000 2.323 58 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.292 58 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.292 58 G C 0.832 175.719 174.900 -0.023 0.000 1.040 58 G CA 0.214 45.300 45.100 -0.023 0.000 0.942 58 G HN 0.778 nan 8.290 nan 0.000 0.506 59 R N -1.005 119.482 120.500 -0.022 0.000 2.250 59 R HA 0.166 4.506 4.340 -0.000 0.000 0.194 59 R C 1.840 178.130 176.300 -0.017 0.000 0.927 59 R CA 0.720 56.808 56.100 -0.020 0.000 1.052 59 R CB 0.414 30.701 30.300 -0.021 0.000 1.055 59 R HN 0.587 nan 8.270 nan 0.000 0.537 60 E N 1.415 121.605 120.200 -0.016 0.000 3.122 60 E HA 0.034 4.384 4.350 -0.000 0.000 0.367 60 E C -0.286 176.307 176.600 -0.012 0.000 0.496 60 E CA -0.264 56.128 56.400 -0.014 0.000 1.980 60 E CB 0.084 29.776 29.700 -0.014 0.000 2.034 60 E HN 0.007 nan 8.360 nan 0.000 0.508 61 E N 2.284 122.478 120.200 -0.010 0.000 2.493 61 E HA -0.045 4.305 4.350 -0.000 0.000 0.255 61 E C -1.927 174.667 176.600 -0.009 0.000 0.999 61 E CA -0.756 55.639 56.400 -0.008 0.000 0.934 61 E CB 0.654 30.351 29.700 -0.006 0.000 0.940 61 E HN 0.099 nan 8.360 nan 0.000 0.473 62 P HA -0.207 nan 4.420 nan 0.000 0.217 62 P C 0.402 177.696 177.300 -0.010 0.000 1.148 62 P CA 1.253 64.347 63.100 -0.011 0.000 0.828 62 P CB 0.159 31.852 31.700 -0.010 0.000 0.783 63 N N -1.874 116.823 118.700 -0.005 0.000 2.230 63 N HA 0.041 4.781 4.740 -0.000 0.000 0.202 63 N C 0.152 175.665 175.510 0.004 0.000 1.119 63 N CA 0.179 53.229 53.050 0.001 0.000 0.851 63 N CB 0.208 38.699 38.487 0.007 0.000 0.990 63 N HN 0.118 nan 8.380 nan 0.000 0.497 64 K N -0.060 120.339 120.400 -0.002 0.000 2.295 64 K HA 0.596 4.916 4.320 -0.000 0.000 0.239 64 K C -0.923 175.671 176.600 -0.010 0.000 0.991 64 K CA -0.891 55.395 56.287 -0.002 0.000 0.845 64 K CB 2.878 35.376 32.500 -0.003 0.000 1.197 64 K HN -0.225 nan 8.250 nan 0.000 0.441 65 V N 0.646 120.553 119.914 -0.013 0.000 2.815 65 V HA 0.413 4.533 4.120 -0.000 0.000 0.314 65 V C -0.329 175.744 176.094 -0.035 0.000 1.064 65 V CA -0.600 61.686 62.300 -0.023 0.000 0.952 65 V CB 2.139 33.949 31.823 -0.022 0.000 1.020 65 V HN 0.768 nan 8.190 nan 0.000 0.439 66 T N 4.179 118.709 114.554 -0.040 0.000 2.908 66 T HA 0.784 5.134 4.350 -0.000 0.000 0.290 66 T C -1.055 173.610 174.700 -0.058 0.000 1.034 66 T CA -0.333 61.739 62.100 -0.047 0.000 1.010 66 T CB 1.156 70.003 68.868 -0.036 0.000 1.068 66 T HN 0.398 nan 8.240 nan 0.000 0.481 67 L N 2.469 123.650 121.223 -0.071 0.000 2.422 67 L HA 0.644 4.984 4.340 -0.000 0.000 0.264 67 L C 0.054 176.884 176.870 -0.068 0.000 0.984 67 L CA -1.017 53.775 54.840 -0.081 0.000 0.819 67 L CB 2.602 44.581 42.059 -0.133 0.000 1.330 67 L HN 0.718 nan 8.230 nan 0.000 0.410 68 T N -1.096 113.427 114.554 -0.053 0.000 2.888 68 T HA 0.912 5.262 4.350 -0.000 0.000 0.284 68 T C -0.164 174.511 174.700 -0.041 0.000 1.017 68 T CA -0.675 61.400 62.100 -0.043 0.000 1.022 68 T CB 2.266 71.117 68.868 -0.028 0.000 1.013 68 T HN 0.815 nan 8.240 nan 0.000 0.465 69 G N 0.901 109.679 108.800 -0.037 0.000 2.649 69 G HA2 0.580 4.540 3.960 -0.000 0.000 0.290 69 G HA3 0.580 4.540 3.960 -0.000 0.000 0.290 69 G C -2.045 172.845 174.900 -0.016 0.000 1.426 69 G CA -0.848 44.236 45.100 -0.026 0.000 0.794 69 G HN 0.692 nan 8.290 nan 0.000 0.483 70 D N -0.074 120.324 120.400 -0.003 0.000 2.252 70 D HA 0.666 5.306 4.640 -0.000 0.000 0.245 70 D C -0.114 176.194 176.300 0.012 0.000 1.009 70 D CA -0.015 53.987 54.000 0.005 0.000 0.870 70 D CB 2.180 42.987 40.800 0.012 0.000 1.251 70 D HN 0.641 nan 8.370 nan 0.000 0.460 71 A N 2.019 124.848 122.820 0.015 0.000 2.401 71 A HA 0.567 4.887 4.320 -0.000 0.000 0.310 71 A C -0.665 176.938 177.584 0.032 0.000 1.075 71 A CA -0.833 51.221 52.037 0.028 0.000 0.746 71 A CB 1.293 20.309 19.000 0.027 0.000 1.277 71 A HN 0.458 nan 8.150 nan 0.000 0.425 72 N N 0.762 119.486 118.700 0.040 0.000 2.342 72 N HA 0.648 5.388 4.740 -0.000 0.000 0.293 72 N C -1.584 173.952 175.510 0.044 0.000 1.026 72 N CA -0.220 52.854 53.050 0.040 0.000 0.857 72 N CB 1.825 40.338 38.487 0.044 0.000 1.256 72 N HN 0.455 nan 8.380 nan 0.000 0.484 73 L N 1.295 122.544 121.223 0.043 0.000 2.370 73 L HA 0.492 4.832 4.340 -0.000 0.000 0.266 73 L C 0.247 177.149 176.870 0.054 0.000 1.002 73 L CA -0.622 54.246 54.840 0.046 0.000 0.818 73 L CB 1.867 43.949 42.059 0.037 0.000 1.325 73 L HN 0.353 nan 8.230 nan 0.000 0.418 77 S N -0.186 115.506 115.700 -0.014 0.000 2.671 77 S HA 0.463 4.933 4.470 -0.000 0.000 0.277 77 S C 0.376 174.926 174.600 -0.083 0.000 1.165 77 S CA -0.862 57.315 58.200 -0.038 0.000 0.822 77 S CB 0.776 63.980 63.200 0.008 0.000 1.150 77 S HN 0.617 nan 8.310 nan 0.000 0.479 78 L N 0.072 121.175 121.223 -0.201 0.000 2.191 78 L HA 0.229 4.569 4.340 -0.000 0.000 0.212 78 L C 1.299 177.978 176.870 -0.320 0.000 1.103 78 L CA 1.786 56.431 54.840 -0.325 0.000 0.769 78 L CB -0.620 41.126 42.059 -0.522 0.000 0.908 78 L HN 0.576 nan 8.230 nan 0.000 0.438 79 F N 0.500 120.446 119.950 -0.007 0.000 2.727 79 F HA 0.520 5.047 4.527 0.000 0.000 0.302 79 F C 1.441 177.239 175.800 -0.005 0.000 1.097 79 F CA 0.134 58.131 58.000 -0.005 0.000 1.330 79 F CB 0.612 39.610 39.000 -0.004 0.000 1.084 79 F HN 0.342 nan 8.300 nan 0.000 0.578 80 G N -0.288 108.591 108.800 0.131 0.000 2.351 80 G HA2 0.351 4.311 3.960 -0.000 0.000 0.279 80 G HA3 0.351 4.311 3.960 -0.000 0.000 0.279 80 G C -1.552 173.378 174.900 0.050 0.000 1.297 80 G CA -0.349 44.801 45.100 0.083 0.000 0.886 80 G HN 0.156 nan 8.290 nan 0.000 0.493 81 S N -1.462 114.262 115.700 0.040 0.000 2.607 81 S HA 0.824 5.294 4.470 -0.000 0.000 0.273 81 S C -1.110 173.507 174.600 0.029 0.000 1.148 81 S CA -0.554 57.664 58.200 0.029 0.000 0.833 81 S CB 2.517 65.730 63.200 0.021 0.000 1.130 81 S HN 1.415 nan 8.310 nan 0.000 0.470 82 Q N 0.436 120.252 119.800 0.026 0.000 2.309 82 Q HA 0.508 4.848 4.340 -0.000 0.000 0.273 82 Q C -1.796 174.219 176.000 0.025 0.000 1.040 82 Q CA -0.383 55.434 55.803 0.024 0.000 0.834 82 Q CB 1.801 30.553 28.738 0.024 0.000 1.345 82 Q HN 0.701 nan 8.270 nan 0.000 0.414 83 K N 1.318 121.732 120.400 0.024 0.000 2.237 83 K HA 0.763 5.083 4.320 -0.000 0.000 0.270 83 K C -0.956 175.659 176.600 0.024 0.000 1.015 83 K CA 0.089 56.391 56.287 0.026 0.000 0.949 83 K CB 1.115 33.629 32.500 0.024 0.000 0.976 83 K HN 0.655 nan 8.250 nan 0.000 0.472 84 A N 1.234 124.071 122.820 0.027 0.000 2.556 84 A HA 0.645 4.965 4.320 -0.000 0.000 0.294 84 A C -0.569 177.030 177.584 0.025 0.000 1.091 84 A CA -0.693 51.358 52.037 0.024 0.000 0.704 84 A CB 1.603 20.618 19.000 0.024 0.000 1.300 84 A HN 0.728 nan 8.150 nan 0.000 0.406 88 L N 2.673 123.885 121.223 -0.018 0.000 2.362 88 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 88 L C -0.587 176.262 176.870 -0.034 0.000 1.002 88 L CA -0.945 53.879 54.840 -0.028 0.000 0.818 88 L CB 2.132 44.165 42.059 -0.043 0.000 1.298 88 L HN 0.472 nan 8.230 nan 0.000 0.420 89 K N 3.320 123.700 120.400 -0.033 0.000 2.270 89 K HA 0.773 5.093 4.320 -0.000 0.000 0.255 89 K C -1.632 174.940 176.600 -0.047 0.000 0.936 89 K CA -0.517 55.746 56.287 -0.039 0.000 0.809 89 K CB 1.525 34.008 32.500 -0.029 0.000 1.131 89 K HN 0.517 nan 8.250 nan 0.000 0.427 90 L N 3.209 124.394 121.223 -0.063 0.000 2.333 90 L HA 0.604 4.944 4.340 -0.000 0.000 0.263 90 L C -0.873 175.957 176.870 -0.067 0.000 1.014 90 L CA -1.119 53.676 54.840 -0.075 0.000 0.820 90 L CB 2.243 44.229 42.059 -0.121 0.000 1.352 90 L HN 0.707 nan 8.230 nan 0.000 0.421 91 K N 0.765 121.131 120.400 -0.057 0.000 2.477 91 K HA 0.979 5.299 4.320 -0.000 0.000 0.255 91 K C -1.511 175.064 176.600 -0.041 0.000 0.952 91 K CA -0.782 55.478 56.287 -0.046 0.000 0.826 91 K CB 2.878 35.361 32.500 -0.028 0.000 1.331 91 K HN 0.658 nan 8.250 nan 0.000 0.437 92 A N 1.321 124.121 122.820 -0.032 0.000 2.602 92 A HA 0.650 4.970 4.320 -0.000 0.000 0.290 92 A C -2.120 175.468 177.584 0.007 0.000 1.114 92 A CA -0.885 51.144 52.037 -0.014 0.000 0.683 92 A CB 1.684 20.662 19.000 -0.037 0.000 1.281 92 A HN 0.631 nan 8.150 nan 0.000 0.416 93 L N 1.431 122.673 121.223 0.031 0.000 2.316 93 L HA 0.624 4.964 4.340 -0.000 0.000 0.280 93 L C -2.612 174.301 176.870 0.072 0.000 1.006 93 L CA -1.834 53.032 54.840 0.043 0.000 0.836 93 L CB 1.531 43.615 42.059 0.042 0.000 1.221 93 L HN 0.345 nan 8.230 nan 0.000 0.418 94 P HA 0.215 nan 4.420 nan 0.000 0.271 94 P C -1.251 176.134 177.300 0.141 0.000 1.220 94 P CA -0.063 63.103 63.100 0.109 0.000 0.768 94 P CB 1.120 32.868 31.700 0.081 0.000 0.848 95 V N 2.687 122.722 119.914 0.202 0.000 2.760 95 V HA 0.627 4.747 4.120 -0.000 0.000 0.309 95 V C -1.393 174.893 176.094 0.320 0.000 1.077 95 V CA -1.130 61.301 62.300 0.219 0.000 0.910 95 V CB 1.757 33.672 31.823 0.154 0.000 1.008 95 V HN 0.262 nan 8.190 nan 0.000 0.424 96 F N 4.460 124.497 119.950 0.145 0.000 2.411 96 F HA 0.611 5.138 4.527 -0.000 0.000 0.350 96 F C 0.085 175.985 175.800 0.166 0.000 1.114 96 F CA -0.322 57.774 58.000 0.159 0.000 1.135 96 F CB 1.211 40.280 39.000 0.114 0.000 1.120 96 F HN 0.813 nan 8.300 nan 0.000 0.495 97 D N 6.279 126.436 120.400 -0.405 0.000 2.427 97 D HA 0.163 4.803 4.640 -0.000 0.000 0.226 97 D C 0.508 176.391 176.300 -0.695 0.000 1.076 97 D CA -0.174 53.634 54.000 -0.319 0.000 0.849 97 D CB 1.229 42.024 40.800 -0.008 0.000 1.052 97 D HN 0.676 nan 8.370 nan 0.000 0.515 98 K N 2.527 122.687 120.400 -0.400 0.000 2.057 98 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 98 K C 1.544 178.072 176.600 -0.120 0.000 1.049 98 K CA 1.147 57.325 56.287 -0.183 0.000 0.931 98 K CB 0.295 32.860 32.500 0.109 0.000 0.714 98 K HN 0.495 nan 8.250 nan 0.000 0.440 99 E N 1.383 121.530 120.200 -0.089 0.000 2.049 99 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 99 E C 1.756 178.322 176.600 -0.057 0.000 1.007 99 E CA 1.402 57.772 56.400 -0.050 0.000 0.809 99 E CB -0.085 29.591 29.700 -0.040 0.000 0.749 99 E HN 0.264 nan 8.360 nan 0.000 0.450 100 K N -0.234 120.120 120.400 -0.077 0.000 2.400 100 K HA 0.075 4.395 4.320 -0.000 0.000 0.194 100 K C 0.829 177.373 176.600 -0.094 0.000 1.033 100 K CA 0.499 56.754 56.287 -0.053 0.000 1.021 100 K CB 0.449 32.963 32.500 0.023 0.000 0.808 100 K HN 0.264 nan 8.250 nan 0.000 0.505 101 G N 1.934 110.623 108.800 -0.184 0.000 2.371 101 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.299 101 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.299 101 G C -0.202 174.636 174.900 -0.104 0.000 1.014 101 G CA 0.403 45.420 45.100 -0.138 0.000 1.097 101 G HN 0.473 nan 8.290 nan 0.000 0.512 102 A N -0.306 122.336 122.820 -0.296 0.000 2.515 102 A HA 0.841 5.161 4.320 -0.000 0.000 0.298 102 A C -0.249 177.262 177.584 -0.121 0.000 1.059 102 A CA -0.788 51.147 52.037 -0.170 0.000 0.698 102 A CB 1.403 20.205 19.000 -0.330 0.000 1.289 102 A HN 0.733 nan 8.150 nan 0.000 0.404 103 I N 1.447 122.017 120.570 0.001 0.000 2.336 103 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 103 I C -1.177 174.873 176.117 -0.111 0.000 0.991 103 I CA -0.133 61.235 61.300 0.113 0.000 1.227 103 I CB 1.034 39.174 38.000 0.233 0.000 1.366 103 I HN 0.526 nan 8.210 nan 0.000 0.466 104 F N 5.868 125.885 119.950 0.111 0.000 2.469 104 F HA 0.449 4.976 4.527 -0.000 0.000 0.332 104 F C -0.002 175.858 175.800 0.100 0.000 1.103 104 F CA -0.670 57.389 58.000 0.097 0.000 0.979 104 F CB 1.494 40.527 39.000 0.055 0.000 1.137 104 F HN 0.182 nan 8.300 nan 0.000 0.463 105 L N 4.901 126.287 121.223 0.272 0.000 2.328 105 L HA 0.312 4.652 4.340 -0.000 0.000 0.280 105 L C -0.030 176.947 176.870 0.177 0.000 1.111 105 L CA -0.291 54.642 54.840 0.156 0.000 0.909 105 L CB -0.173 41.902 42.059 0.026 0.000 1.277 105 L HN 0.567 nan 8.230 nan 0.000 0.433 106 K N 2.853 123.345 120.400 0.154 0.000 2.090 106 K HA 0.495 4.815 4.320 -0.000 0.000 0.249 106 K C -0.023 176.629 176.600 0.085 0.000 0.995 106 K CA -0.759 55.605 56.287 0.127 0.000 0.914 106 K CB 1.124 33.678 32.500 0.090 0.000 1.057 106 K HN 0.457 nan 8.250 nan 0.000 0.462 110 V N 2.489 122.395 119.914 -0.013 0.000 2.508 110 V HA 0.036 4.156 4.120 -0.000 0.000 0.281 110 V C 0.957 177.042 176.094 -0.014 0.000 1.041 110 V CA -0.029 62.260 62.300 -0.019 0.000 1.016 110 V CB 1.083 32.901 31.823 -0.008 0.000 0.984 110 V HN 0.686 nan 8.190 nan 0.000 0.478 111 V N 3.599 123.501 119.914 -0.020 0.000 2.374 111 V HA 0.100 4.220 4.120 -0.000 0.000 0.241 111 V C 0.544 176.631 176.094 -0.011 0.000 1.034 111 V CA 1.341 63.632 62.300 -0.015 0.000 1.037 111 V CB 0.116 31.928 31.823 -0.020 0.000 0.682 111 V HN 0.998 nan 8.190 nan 0.000 0.463 112 D N -2.198 118.194 120.400 -0.013 0.000 2.602 112 D HA 0.680 5.320 4.640 -0.000 0.000 0.236 112 D C -1.146 175.149 176.300 -0.008 0.000 1.209 112 D CA 0.201 54.197 54.000 -0.008 0.000 0.831 112 D CB 2.187 42.983 40.800 -0.007 0.000 1.478 112 D HN 0.323 nan 8.370 nan 0.000 0.438 113 A N 0.585 123.403 122.820 -0.003 0.000 2.520 113 A HA 0.719 5.039 4.320 -0.000 0.000 0.298 113 A C -0.937 176.649 177.584 0.003 0.000 1.051 113 A CA -0.577 51.459 52.037 -0.001 0.000 0.690 113 A CB 1.550 20.552 19.000 0.004 0.000 1.281 113 A HN 0.523 nan 8.150 nan 0.000 0.402 114 T N -0.851 113.705 114.554 0.003 0.000 2.824 114 T HA 0.719 5.069 4.350 -0.000 0.000 0.282 114 T C -0.773 173.931 174.700 0.008 0.000 0.993 114 T CA -0.648 61.455 62.100 0.005 0.000 0.967 114 T CB 1.253 70.123 68.868 0.004 0.000 0.960 114 T HN 0.877 nan 8.240 nan 0.000 0.441 115 V N 3.511 123.431 119.914 0.010 0.000 2.604 115 V HA 0.567 4.687 4.120 -0.000 0.000 0.305 115 V C -0.642 175.460 176.094 0.012 0.000 1.043 115 V CA -0.815 61.492 62.300 0.013 0.000 0.888 115 V CB 1.844 33.677 31.823 0.016 0.000 0.995 115 V HN 0.905 nan 8.190 nan 0.000 0.429 116 Q N 4.699 124.507 119.800 0.013 0.000 2.365 116 Q HA 0.531 4.871 4.340 -0.000 0.000 0.269 116 Q C -2.644 173.365 176.000 0.015 0.000 1.061 116 Q CA -1.800 54.010 55.803 0.013 0.000 0.816 116 Q CB 3.122 31.867 28.738 0.011 0.000 1.325 116 Q HN 0.455 nan 8.270 nan 0.000 0.446 117 P HA 0.128 nan 4.420 nan 0.000 0.279 117 P C 0.314 177.622 177.300 0.013 0.000 1.282 117 P CA -0.210 62.897 63.100 0.013 0.000 0.788 117 P CB 1.371 33.079 31.700 0.012 0.000 1.139 118 E N -0.212 119.995 120.200 0.011 0.000 2.038 118 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 118 E C 1.143 177.751 176.600 0.013 0.000 1.000 118 E CA 1.224 57.631 56.400 0.011 0.000 0.803 118 E CB -0.030 29.675 29.700 0.009 0.000 0.750 118 E HN 0.252 nan 8.360 nan 0.000 0.448 122 T N 1.115 115.681 114.554 0.021 0.000 2.821 122 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 122 T C 1.155 175.871 174.700 0.027 0.000 1.046 122 T CA 0.898 63.012 62.100 0.023 0.000 1.139 122 T CB -0.069 68.811 68.868 0.021 0.000 0.871 122 T HN -0.003 nan 8.240 nan 0.000 0.454 126 T N 1.358 115.950 114.554 0.064 0.000 2.833 126 T HA 0.043 4.393 4.350 -0.000 0.000 0.269 126 T C 1.293 176.086 174.700 0.154 0.000 1.054 126 T CA 1.351 63.505 62.100 0.091 0.000 1.135 126 T CB -0.082 68.828 68.868 0.071 0.000 0.869 126 T HN 0.235 nan 8.240 nan 0.000 0.466 127 L N 0.743 122.048 121.223 0.136 0.000 2.558 127 L HA 0.154 4.494 4.340 -0.000 0.000 0.225 127 L C 2.149 179.158 176.870 0.232 0.000 1.128 127 L CA -0.099 54.865 54.840 0.208 0.000 0.868 127 L CB -0.320 41.789 42.059 0.084 0.000 1.006 127 L HN 0.234 nan 8.230 nan 0.000 0.454 128 L N 1.258 122.566 121.223 0.142 0.000 2.021 128 L HA -0.184 4.155 4.340 -0.000 0.000 0.215 128 L C -0.092 176.831 176.870 0.087 0.000 1.074 128 L CA 2.566 57.465 54.840 0.098 0.000 0.760 128 L CB -1.812 40.282 42.059 0.059 0.000 0.889 128 L HN 0.209 nan 8.230 nan 0.000 0.433 129 P HA -0.141 nan 4.420 nan 0.000 0.221 129 P C 1.274 178.520 177.300 -0.091 0.000 1.150 129 P CA 1.234 64.302 63.100 -0.054 0.000 0.800 129 P CB -0.071 31.537 31.700 -0.153 0.000 0.787 130 Y N -0.999 119.326 120.300 0.042 0.000 2.242 130 Y HA -0.108 4.442 4.550 -0.000 0.000 0.291 130 Y C 2.248 178.193 175.900 0.074 0.000 1.137 130 Y CA 0.619 58.749 58.100 0.051 0.000 1.181 130 Y CB -1.166 37.319 38.460 0.042 0.000 0.989 130 Y HN -0.125 nan 8.280 nan 0.000 0.527 131 L N 0.539 121.898 121.223 0.226 0.000 2.046 131 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 131 L C 1.791 178.750 176.870 0.149 0.000 1.077 131 L CA 1.711 56.661 54.840 0.182 0.000 0.747 131 L CB -0.931 41.206 42.059 0.129 0.000 0.896 131 L HN 0.110 nan 8.230 nan 0.000 0.432 132 N N -0.224 118.534 118.700 0.097 0.000 2.069 132 N HA -0.268 4.471 4.740 -0.000 0.000 0.191 132 N C 1.801 177.369 175.510 0.096 0.000 1.031 132 N CA 1.670 54.763 53.050 0.073 0.000 0.852 132 N CB -0.381 38.126 38.487 0.034 0.000 1.018 132 N HN 0.591 nan 8.380 nan 0.000 0.423 133 Q N 0.403 120.251 119.800 0.080 0.000 2.061 133 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 133 Q C 1.844 177.940 176.000 0.160 0.000 0.984 133 Q CA 1.900 57.756 55.803 0.088 0.000 0.846 133 Q CB -0.119 28.647 28.738 0.047 0.000 0.902 133 Q HN 0.377 nan 8.270 nan 0.000 0.421 134 A N 0.382 123.331 122.820 0.216 0.000 1.933 134 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 134 A C 1.943 179.816 177.584 0.483 0.000 1.175 134 A CA 1.007 53.223 52.037 0.299 0.000 0.628 134 A CB -0.484 18.710 19.000 0.324 0.000 0.814 134 A HN 0.415 nan 8.150 nan 0.000 0.444 135 L N 0.456 121.920 121.223 0.402 0.000 2.027 135 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 135 L C 2.766 179.889 176.870 0.422 0.000 1.074 135 L CA 2.424 57.485 54.840 0.369 0.000 0.745 135 L CB -1.040 41.099 42.059 0.133 0.000 0.898 135 L HN 0.677 nan 8.230 nan 0.000 0.433 136 R N -1.252 119.409 120.500 0.269 0.000 2.115 136 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 136 R C 1.797 178.220 176.300 0.205 0.000 1.100 136 R CA 1.212 57.448 56.100 0.227 0.000 0.980 136 R CB -0.557 29.823 30.300 0.133 0.000 0.875 136 R HN 0.287 nan 8.270 nan 0.000 0.445 137 N N 0.599 119.414 118.700 0.191 0.000 2.120 137 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 137 N C 1.499 177.097 175.510 0.147 0.000 1.024 137 N CA 1.337 54.471 53.050 0.139 0.000 0.852 137 N CB -0.464 38.095 38.487 0.119 0.000 1.003 137 N HN 0.284 nan 8.380 nan 0.000 0.424 138 Y N 0.459 120.816 120.300 0.095 0.000 2.109 138 Y HA -0.121 4.429 4.550 -0.000 0.000 0.285 138 Y C 1.738 177.570 175.900 -0.113 0.000 1.131 138 Y CA 1.587 59.662 58.100 -0.042 0.000 1.121 138 Y CB -0.558 37.891 38.460 -0.018 0.000 0.987 138 Y HN -0.086 nan 8.280 nan 0.000 0.495 139 F N 0.111 120.200 119.950 0.233 0.000 2.661 139 F HA -0.044 4.483 4.527 0.000 0.000 0.298 139 F C 1.778 177.668 175.800 0.149 0.000 1.137 139 F CA 0.557 58.642 58.000 0.142 0.000 1.454 139 F CB -0.482 38.634 39.000 0.193 0.000 1.103 139 F HN 0.088 nan 8.300 nan 0.000 0.577 140 N N -0.202 118.622 118.700 0.206 0.000 2.396 140 N HA -0.096 4.644 4.740 -0.000 0.000 0.180 140 N C 1.521 177.002 175.510 -0.048 0.000 1.028 140 N CA 0.899 53.993 53.050 0.074 0.000 0.893 140 N CB -0.143 38.351 38.487 0.011 0.000 0.967 140 N HN 0.389 nan 8.380 nan 0.000 0.440 141 Q N -0.769 119.028 119.800 -0.005 0.000 2.316 141 Q HA 0.098 4.438 4.340 -0.000 0.000 0.235 141 Q C -0.071 175.993 176.000 0.106 0.000 0.863 141 Q CA 0.045 55.842 55.803 -0.011 0.000 0.939 141 Q CB 0.693 29.381 28.738 -0.084 0.000 1.108 141 Q HN 0.171 nan 8.270 nan 0.000 0.522 142 Q N 2.804 122.561 119.800 -0.072 0.000 2.398 142 Q HA 0.236 4.576 4.340 -0.000 0.000 0.251 142 Q C -2.504 173.446 176.000 -0.083 0.000 0.999 142 Q CA -2.416 53.257 55.803 -0.217 0.000 0.874 142 Q CB 1.192 29.495 28.738 -0.725 0.000 1.215 142 Q HN -0.097 nan 8.270 nan 0.000 0.470 143 P HA 0.069 nan 4.420 nan 0.000 0.272 143 P C -0.570 176.586 177.300 -0.240 0.000 1.223 143 P CA 0.057 62.697 63.100 -0.768 0.000 0.784 143 P CB 1.372 32.407 31.700 -1.108 0.000 0.923 144 A N 1.968 124.742 122.820 -0.077 0.000 2.021 144 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 144 A C 0.348 178.089 177.584 0.261 0.000 1.163 144 A CA 1.063 53.199 52.037 0.165 0.000 0.676 144 A CB -0.533 18.562 19.000 0.159 0.000 0.818 144 A HN 0.630 nan 8.150 nan 0.000 0.453 145 Y N -1.455 118.845 120.300 0.000 0.000 2.399 145 Y HA 0.476 5.026 4.550 -0.000 0.000 0.327 145 Y C -1.514 174.380 175.900 -0.010 0.000 1.111 145 Y CA -0.834 57.306 58.100 0.068 0.000 1.047 145 Y CB 1.853 40.367 38.460 0.091 0.000 1.259 145 Y HN -0.134 nan 8.280 nan 0.000 0.434 146 V N 7.129 126.868 119.914 -0.291 0.000 2.444 146 V HA 0.363 4.483 4.120 -0.000 0.000 0.294 146 V C -0.321 175.688 176.094 -0.142 0.000 1.022 146 V CA -0.915 61.286 62.300 -0.165 0.000 0.850 146 V CB 1.566 33.270 31.823 -0.199 0.000 0.992 146 V HN 0.649 nan 8.190 nan 0.000 0.426 147 L N 5.872 127.148 121.223 0.087 0.000 2.462 147 L HA 0.356 4.696 4.340 -0.000 0.000 0.272 147 L C 0.687 177.567 176.870 0.016 0.000 1.166 147 L CA 0.201 55.118 54.840 0.128 0.000 0.880 147 L CB 0.066 42.239 42.059 0.190 0.000 1.142 147 L HN 0.586 nan 8.230 nan 0.000 0.473 148 R N 2.355 122.850 120.500 -0.007 0.000 2.573 148 R HA 0.258 4.598 4.340 -0.000 0.000 0.272 148 R C 0.337 176.621 176.300 -0.027 0.000 1.009 148 R CA -0.717 55.368 56.100 -0.024 0.000 1.059 148 R CB 1.339 31.622 30.300 -0.029 0.000 1.112 148 R HN 0.564 nan 8.270 nan 0.000 0.517 149 E N 0.593 120.777 120.200 -0.026 0.000 2.400 149 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 149 E C -0.272 176.312 176.600 -0.026 0.000 1.012 149 E CA 0.578 56.960 56.400 -0.030 0.000 0.875 149 E CB 0.291 29.976 29.700 -0.025 0.000 0.859 149 E HN 0.576 nan 8.360 nan 0.000 0.498 150 D N -0.063 120.324 120.400 -0.021 0.000 2.559 150 D HA 0.131 4.771 4.640 -0.000 0.000 0.234 150 D C 0.656 176.949 176.300 -0.011 0.000 1.226 150 D CA -0.333 53.657 54.000 -0.016 0.000 0.830 150 D CB 0.488 41.279 40.800 -0.015 0.000 1.028 150 D HN 0.047 nan 8.370 nan 0.000 0.492 151 G N 0.049 108.843 108.800 -0.009 0.000 3.134 151 G HA2 0.410 4.370 3.960 -0.000 0.000 0.158 151 G HA3 0.410 4.370 3.960 -0.000 0.000 0.158 151 G C -0.048 174.859 174.900 0.012 0.000 1.334 151 G CA -0.319 44.785 45.100 0.008 0.000 1.001 151 G HN 0.277 nan 8.290 nan 0.000 0.600 152 S N -0.804 114.917 115.700 0.036 0.000 2.573 152 S HA 0.030 4.500 4.470 -0.000 0.000 0.277 152 S C 1.227 175.832 174.600 0.009 0.000 1.346 152 S CA 0.489 58.720 58.200 0.052 0.000 1.034 152 S CB 1.454 64.731 63.200 0.128 0.000 0.879 152 S HN 0.695 nan 8.310 nan 0.000 0.528 153 Q N 2.077 121.895 119.800 0.031 0.000 2.167 153 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 153 Q C 2.085 178.082 176.000 -0.004 0.000 0.970 153 Q CA 1.533 57.341 55.803 0.009 0.000 0.855 153 Q CB -1.045 27.712 28.738 0.032 0.000 0.911 153 Q HN 1.013 nan 8.270 nan 0.000 0.438 154 G N 0.698 109.534 108.800 0.061 0.000 2.440 154 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 154 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 154 G C 1.195 175.948 174.900 -0.245 0.000 1.154 154 G CA 0.958 46.136 45.100 0.129 0.000 0.767 154 G HN 0.531 nan 8.290 nan 0.000 0.552 155 E N 0.507 120.386 120.200 -0.534 0.000 2.072 155 E HA 0.185 4.535 4.350 -0.000 0.000 0.190 155 E C 1.945 178.362 176.600 -0.306 0.000 0.982 155 E CA 0.368 56.305 56.400 -0.770 0.000 0.803 155 E CB -0.171 29.243 29.700 -0.476 0.000 0.755 155 E HN 0.397 nan 8.360 nan 0.000 0.453 159 K N 0.912 121.322 120.400 0.016 0.000 2.032 159 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 159 K C 2.021 178.649 176.600 0.046 0.000 1.048 159 K CA 2.045 58.379 56.287 0.079 0.000 0.927 159 K CB -0.156 32.360 32.500 0.027 0.000 0.712 159 K HN 0.441 nan 8.250 nan 0.000 0.441 160 K N 0.253 120.626 120.400 -0.045 0.000 2.103 160 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 160 K C 1.719 178.289 176.600 -0.049 0.000 1.052 160 K CA 1.144 57.398 56.287 -0.055 0.000 0.945 160 K CB 0.148 32.588 32.500 -0.100 0.000 0.722 160 K HN 0.199 nan 8.250 nan 0.000 0.443 161 L N 0.552 121.712 121.223 -0.104 0.000 2.638 161 L HA 0.305 4.645 4.340 -0.000 0.000 0.232 161 L C 0.485 177.387 176.870 0.054 0.000 1.099 161 L CA -0.396 54.404 54.840 -0.067 0.000 0.883 161 L CB 0.326 42.251 42.059 -0.224 0.000 1.136 161 L HN 0.027 nan 8.230 nan 0.000 0.492 162 A N 1.450 124.326 122.820 0.093 0.000 2.572 162 A HA -0.043 4.277 4.320 -0.000 0.000 0.256 162 A C 0.446 178.068 177.584 0.063 0.000 1.041 162 A CA 0.567 52.643 52.037 0.065 0.000 0.790 162 A CB -0.109 18.863 19.000 -0.047 0.000 0.947 162 A HN 0.098 nan 8.150 nan 0.000 0.518 163 K N 2.964 123.380 120.400 0.026 0.000 2.778 163 K HA 0.387 4.707 4.320 -0.000 0.000 0.238 163 K C 0.982 177.571 176.600 -0.018 0.000 1.233 163 K CA 0.745 57.054 56.287 0.036 0.000 1.195 163 K CB -0.417 32.111 32.500 0.048 0.000 1.743 163 K HN 1.502 nan 8.250 nan 0.000 0.418 164 G N 1.444 110.218 108.800 -0.043 0.000 2.698 164 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.233 164 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.233 164 G C -0.126 174.613 174.900 -0.269 0.000 1.352 164 G CA -0.185 44.881 45.100 -0.057 0.000 0.879 164 G HN 0.496 nan 8.290 nan 0.000 0.567 165 I N -3.391 117.100 120.570 -0.132 0.000 3.002 165 I HA 0.947 5.117 4.170 -0.000 0.000 0.310 165 I C -0.485 175.597 176.117 -0.058 0.000 1.087 165 I CA -1.058 60.161 61.300 -0.135 0.000 1.017 165 I CB 2.488 40.440 38.000 -0.080 0.000 1.226 165 I HN 0.797 nan 8.210 nan 0.000 0.443 166 E N 2.502 122.663 120.200 -0.065 0.000 2.260 166 E HA 0.488 4.838 4.350 -0.000 0.000 0.266 166 E C -1.794 174.778 176.600 -0.047 0.000 0.887 166 E CA -0.748 55.624 56.400 -0.046 0.000 0.777 166 E CB 2.576 32.243 29.700 -0.054 0.000 1.205 166 E HN 0.579 nan 8.360 nan 0.000 0.414 167 V N 5.008 124.904 119.914 -0.031 0.000 2.432 167 V HA 0.312 4.432 4.120 -0.000 0.000 0.271 167 V C 0.156 176.227 176.094 -0.038 0.000 1.046 167 V CA -0.203 62.078 62.300 -0.033 0.000 0.945 167 V CB 0.914 32.727 31.823 -0.017 0.000 0.992 167 V HN 0.586 nan 8.190 nan 0.000 0.471 168 K N 4.844 125.215 120.400 -0.048 0.000 2.295 168 K HA 0.520 4.840 4.320 -0.000 0.000 0.239 168 K C -2.771 173.801 176.600 -0.045 0.000 0.991 168 K CA -2.154 54.104 56.287 -0.047 0.000 0.845 168 K CB 1.783 34.248 32.500 -0.058 0.000 1.197 168 K HN 0.273 nan 8.250 nan 0.000 0.441 169 P HA -0.080 nan 4.420 nan 0.000 0.260 169 P C 0.498 177.771 177.300 -0.044 0.000 1.185 169 P CA 1.238 64.316 63.100 -0.037 0.000 0.763 169 P CB 0.144 31.824 31.700 -0.033 0.000 0.776 170 G N 2.404 111.177 108.800 -0.044 0.000 2.199 170 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 170 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 170 G C -0.146 174.716 174.900 -0.064 0.000 0.982 170 G CA 0.443 45.514 45.100 -0.049 0.000 0.632 170 G HN 0.693 nan 8.290 nan 0.000 0.529 171 E N -1.137 119.020 120.200 -0.072 0.000 2.396 171 E HA 0.617 4.967 4.350 -0.000 0.000 0.280 171 E C -1.161 175.379 176.600 -0.099 0.000 1.065 171 E CA -1.268 55.073 56.400 -0.097 0.000 0.831 171 E CB 0.938 30.569 29.700 -0.116 0.000 1.272 171 E HN 0.258 nan 8.360 nan 0.000 0.443 172 I N 1.877 122.372 120.570 -0.124 0.000 2.339 172 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 172 I C -0.602 175.430 176.117 -0.141 0.000 0.994 172 I CA -1.243 59.990 61.300 -0.112 0.000 1.191 172 I CB 1.707 39.650 38.000 -0.094 0.000 1.343 172 I HN 0.315 nan 8.210 nan 0.000 0.458 173 V N 7.682 127.522 119.914 -0.125 0.000 2.427 173 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 173 V C 0.126 176.139 176.094 -0.135 0.000 1.034 173 V CA -0.452 61.762 62.300 -0.144 0.000 0.893 173 V CB 1.974 33.715 31.823 -0.137 0.000 0.982 173 V HN 0.473 nan 8.190 nan 0.000 0.452 174 I N 7.180 127.674 120.570 -0.127 0.000 2.359 174 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 174 I C -2.470 173.578 176.117 -0.115 0.000 1.018 174 I CA -1.928 59.298 61.300 -0.123 0.000 1.173 174 I CB 1.898 39.870 38.000 -0.047 0.000 1.326 174 I HN 0.434 nan 8.210 nan 0.000 0.462 175 P HA 0.159 nan 4.420 nan 0.000 0.275 175 P C 0.063 177.427 177.300 0.107 0.000 1.228 175 P CA -0.206 62.831 63.100 -0.106 0.000 0.786 175 P CB 0.556 32.220 31.700 -0.059 0.000 0.927 176 F N -0.883 119.061 119.950 -0.010 0.000 2.698 176 F HA 0.152 4.679 4.527 0.000 0.000 0.295 176 F C 1.620 177.420 175.800 -0.000 0.000 1.124 176 F CA 0.471 58.470 58.000 -0.001 0.000 1.426 176 F CB -0.579 38.429 39.000 0.013 0.000 1.120 176 F HN 0.211 nan 8.300 nan 0.000 0.583 177 T N 0.000 114.648 114.554 0.156 0.000 3.816 177 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 177 T CA 0.000 62.153 62.100 0.089 0.000 1.349 177 T CB 0.000 68.905 68.868 0.062 0.000 0.612 177 T HN 0.000 nan 8.240 nan 0.000 0.658