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 2xv2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKXGEQYMF FCAAHAAMKG TLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 E N 0.389 120.597 120.200 0.013 0.000 2.174 2 E HA 0.550 4.901 4.350 0.002 0.000 0.282 2 E C -0.216 176.407 176.600 0.038 0.000 0.992 2 E CA -0.320 56.079 56.400 -0.002 0.000 0.803 2 E CB 0.992 30.691 29.700 -0.002 0.000 1.090 2 E HN 0.578 nan 8.360 nan 0.000 0.396 3 c N 3.831 122.396 118.600 -0.059 0.000 2.976 3 c HA 0.472 5.043 4.570 0.002 0.000 0.274 3 c C -0.304 173.393 174.090 -0.654 0.000 1.487 3 c CA -0.289 55.992 56.329 -0.079 0.000 1.789 3 c CB -1.414 41.063 42.510 -0.054 0.000 2.771 3 c HN 0.612 nan 8.230 nan 0.000 0.551 4 S N -0.528 114.783 115.700 -0.649 0.000 2.618 4 S HA 0.780 5.251 4.470 0.002 0.000 0.277 4 S C -1.259 173.004 174.600 -0.561 0.000 1.138 4 S CA -0.498 57.172 58.200 -0.885 0.000 0.844 4 S CB 2.227 65.128 63.200 -0.498 0.000 1.127 4 S HN 0.076 nan 8.310 nan 0.000 0.474 5 V N 1.212 120.828 119.914 -0.497 0.000 2.932 5 V HA 0.523 4.644 4.120 0.002 0.000 0.307 5 V C -2.033 173.904 176.094 -0.263 0.000 1.147 5 V CA -0.721 61.435 62.300 -0.239 0.000 0.951 5 V CB 2.300 34.083 31.823 -0.066 0.000 1.031 5 V HN 0.906 nan 8.190 nan 0.000 0.426 6 D N 5.501 125.794 120.400 -0.179 0.000 2.256 6 D HA 0.627 5.268 4.640 0.002 0.000 0.240 6 D C -0.551 175.664 176.300 -0.142 0.000 1.062 6 D CA 0.267 54.170 54.000 -0.162 0.000 0.832 6 D CB 1.927 42.664 40.800 -0.104 0.000 1.135 6 D HN 0.477 nan 8.370 nan 0.000 0.484 7 I N 1.497 121.968 120.570 -0.166 0.000 2.608 7 I HA 0.252 4.423 4.170 0.002 0.000 0.295 7 I C -0.147 175.967 176.117 -0.003 0.000 1.049 7 I CA -0.776 60.449 61.300 -0.126 0.000 1.063 7 I CB 1.992 39.807 38.000 -0.308 0.000 1.248 7 I HN -0.019 nan 8.210 nan 0.000 0.424 8 Q N 3.173 123.026 119.800 0.089 0.000 2.342 8 Q HA 0.663 5.005 4.340 0.002 0.000 0.267 8 Q C -0.379 175.741 176.000 0.199 0.000 1.038 8 Q CA -0.815 55.062 55.803 0.124 0.000 0.832 8 Q CB 2.757 31.545 28.738 0.083 0.000 1.323 8 Q HN 0.830 nan 8.270 nan 0.000 0.448 9 G N 1.793 110.633 108.800 0.067 0.000 2.544 9 G HA2 0.454 4.415 3.960 0.002 0.000 0.313 9 G HA3 0.454 4.415 3.960 0.002 0.000 0.313 9 G C -0.817 173.851 174.900 -0.387 0.000 1.316 9 G CA -0.439 44.459 45.100 -0.337 0.000 0.944 9 G HN 0.633 nan 8.290 nan 0.000 0.489 10 N N 0.426 118.950 118.700 -0.294 0.000 2.741 10 N HA 0.300 5.042 4.740 0.002 0.000 0.310 10 N C 0.119 175.655 175.510 0.043 0.000 1.295 10 N CA -0.958 52.037 53.050 -0.091 0.000 0.893 10 N CB 0.936 39.423 38.487 -0.001 0.000 1.247 10 N HN 0.140 nan 8.380 nan 0.000 0.596 11 D N -0.990 119.488 120.400 0.130 0.000 2.348 11 D HA -0.051 4.591 4.640 0.002 0.000 0.216 11 D C 0.314 176.644 176.300 0.049 0.000 0.970 11 D CA 0.909 54.993 54.000 0.139 0.000 0.889 11 D CB 0.051 40.923 40.800 0.122 0.000 0.912 11 D HN 0.435 nan 8.370 nan 0.000 0.524 12 Q N -0.383 119.427 119.800 0.017 0.000 2.201 12 Q HA 0.189 4.531 4.340 0.002 0.000 0.217 12 Q C 0.638 176.604 176.000 -0.057 0.000 0.860 12 Q CA -0.355 55.437 55.803 -0.018 0.000 0.984 12 Q CB 0.293 29.024 28.738 -0.011 0.000 1.095 12 Q HN 0.295 nan 8.270 nan 0.000 0.477 13 M N 0.464 120.027 119.600 -0.063 0.000 2.427 13 M HA -0.245 4.237 4.480 0.002 0.000 0.204 13 M C -1.406 174.773 176.300 -0.201 0.000 0.413 13 M CA 0.544 55.769 55.300 -0.124 0.000 0.507 13 M CB -0.928 31.560 32.600 -0.187 0.000 1.823 13 M HN -0.016 nan 8.290 nan 0.000 0.859 14 Q N 0.063 119.718 119.800 -0.242 0.000 2.323 14 Q HA 0.637 4.978 4.340 0.002 0.000 0.271 14 Q C -0.684 175.166 176.000 -0.250 0.000 1.048 14 Q CA -0.658 55.025 55.803 -0.199 0.000 0.792 14 Q CB 1.817 30.518 28.738 -0.061 0.000 1.280 14 Q HN 0.343 nan 8.270 nan 0.000 0.441 15 F N 2.235 122.157 119.950 -0.045 0.000 2.406 15 F HA 0.249 4.777 4.527 0.002 0.000 0.327 15 F C 1.825 177.655 175.800 0.050 0.000 1.153 15 F CA -0.828 57.188 58.000 0.025 0.000 1.218 15 F CB 0.658 39.781 39.000 0.204 0.000 1.215 15 F HN 0.750 nan 8.300 nan 0.000 0.570 16 N N -0.643 118.223 118.700 0.277 0.000 2.322 16 N HA -0.007 4.734 4.740 0.002 0.000 0.194 16 N C -0.083 175.523 175.510 0.161 0.000 1.126 16 N CA 0.287 53.435 53.050 0.163 0.000 0.845 16 N CB 0.322 38.872 38.487 0.105 0.000 0.976 16 N HN 0.555 nan 8.380 nan 0.000 0.475 17 T N 0.103 114.795 114.554 0.230 0.000 2.853 17 T HA 0.291 4.642 4.350 0.002 0.000 0.311 17 T C -0.954 173.958 174.700 0.353 0.000 1.307 17 T CA -0.698 61.537 62.100 0.225 0.000 1.019 17 T CB 0.956 69.925 68.868 0.168 0.000 1.264 17 T HN 0.238 nan 8.240 nan 0.000 0.497 18 N N 1.338 120.203 118.700 0.275 0.000 2.200 18 N HA 0.480 5.221 4.740 0.002 0.000 0.224 18 N C -0.484 175.166 175.510 0.233 0.000 1.179 18 N CA -0.219 52.964 53.050 0.221 0.000 0.877 18 N CB 0.949 39.493 38.487 0.094 0.000 1.072 18 N HN 0.703 nan 8.380 nan 0.000 0.519 19 A N 0.359 123.382 122.820 0.338 0.000 2.465 19 A HA 0.662 4.983 4.320 0.002 0.000 0.292 19 A C -1.446 176.306 177.584 0.280 0.000 1.041 19 A CA -0.641 51.575 52.037 0.298 0.000 0.718 19 A CB 0.880 19.977 19.000 0.161 0.000 1.266 19 A HN 0.176 nan 8.150 nan 0.000 0.403 20 I N 1.571 122.320 120.570 0.298 0.000 2.474 20 I HA 0.478 4.650 4.170 0.002 0.000 0.294 20 I C -0.170 176.009 176.117 0.105 0.000 1.005 20 I CA -0.406 60.993 61.300 0.165 0.000 1.113 20 I CB 2.651 40.724 38.000 0.121 0.000 1.289 20 I HN 0.596 nan 8.210 nan 0.000 0.436 21 T N 5.259 119.852 114.554 0.065 0.000 2.779 21 T HA 0.455 4.806 4.350 0.002 0.000 0.280 21 T C -0.383 174.274 174.700 -0.071 0.000 0.987 21 T CA -0.452 61.658 62.100 0.017 0.000 0.966 21 T CB 1.557 70.454 68.868 0.049 0.000 0.933 21 T HN 0.161 nan 8.240 nan 0.000 0.442 22 V N 3.924 123.725 119.914 -0.188 0.000 2.357 22 V HA 0.251 4.373 4.120 0.002 0.000 0.284 22 V C 0.462 176.504 176.094 -0.087 0.000 1.018 22 V CA -1.028 61.076 62.300 -0.326 0.000 0.841 22 V CB 1.441 32.924 31.823 -0.567 0.000 0.991 22 V HN 0.873 nan 8.190 nan 0.000 0.437 23 D N 3.911 124.318 120.400 0.011 0.000 2.458 23 D HA 0.026 4.667 4.640 0.002 0.000 0.243 23 D C 1.051 177.357 176.300 0.010 0.000 1.146 23 D CA 0.011 54.026 54.000 0.024 0.000 0.877 23 D CB 1.015 41.842 40.800 0.046 0.000 1.176 23 D HN 0.490 nan 8.370 nan 0.000 0.461 24 K N 1.206 121.611 120.400 0.010 0.000 2.360 24 K HA -0.140 4.182 4.320 0.002 0.000 0.201 24 K C 1.907 178.514 176.600 0.012 0.000 1.046 24 K CA 1.125 57.419 56.287 0.010 0.000 0.940 24 K CB 0.070 32.579 32.500 0.015 0.000 0.748 24 K HN 0.389 nan 8.250 nan 0.000 0.465 25 S N -0.241 115.468 115.700 0.014 0.000 2.496 25 S HA -0.014 4.457 4.470 0.002 0.000 0.224 25 S C 0.905 175.512 174.600 0.011 0.000 0.996 25 S CA -0.281 57.926 58.200 0.011 0.000 0.927 25 S CB -0.308 62.898 63.200 0.010 0.000 0.774 25 S HN 0.152 nan 8.310 nan 0.000 0.524 26 c N 3.039 121.651 118.600 0.020 0.000 2.648 26 c HA 0.296 4.867 4.570 0.002 0.000 0.415 26 c C 1.734 175.826 174.090 0.003 0.000 1.366 26 c CA -0.440 55.902 56.329 0.021 0.000 1.756 26 c CB -0.099 42.456 42.510 0.075 0.000 2.549 26 c HN 0.557 nan 8.230 nan 0.000 0.597 27 K N 1.023 121.417 120.400 -0.010 0.000 2.262 27 K HA -0.004 4.317 4.320 0.002 0.000 0.200 27 K C 0.862 177.441 176.600 -0.035 0.000 1.049 27 K CA 0.808 57.086 56.287 -0.014 0.000 0.979 27 K CB 0.231 32.725 32.500 -0.011 0.000 0.773 27 K HN 0.837 nan 8.250 nan 0.000 0.474 28 Q N -0.807 118.955 119.800 -0.064 0.000 2.451 28 Q HA 0.444 4.785 4.340 0.002 0.000 0.281 28 Q C -1.422 174.485 176.000 -0.157 0.000 1.099 28 Q CA -0.934 54.790 55.803 -0.133 0.000 0.806 28 Q CB 1.749 30.412 28.738 -0.126 0.000 1.419 28 Q HN -0.079 nan 8.270 nan 0.000 0.427 29 F N 0.388 119.999 119.950 -0.565 0.000 2.581 29 F HA 0.536 5.064 4.527 0.002 0.000 0.311 29 F C -1.408 174.025 175.800 -0.612 0.000 1.113 29 F CA -0.231 57.405 58.000 -0.606 0.000 0.935 29 F CB 2.695 41.252 39.000 -0.738 0.000 1.232 29 F HN 0.631 nan 8.300 nan 0.000 0.445 30 T N 5.020 119.036 114.554 -0.897 0.000 2.829 30 T HA 0.594 4.945 4.350 0.002 0.000 0.280 30 T C -1.168 173.120 174.700 -0.688 0.000 0.999 30 T CA -0.588 61.157 62.100 -0.592 0.000 0.983 30 T CB 1.727 70.335 68.868 -0.434 0.000 0.968 30 T HN 0.329 nan 8.240 nan 0.000 0.446 31 V N 4.460 124.083 119.914 -0.485 0.000 2.384 31 V HA 0.409 4.531 4.120 0.002 0.000 0.287 31 V C -0.291 175.532 176.094 -0.452 0.000 1.020 31 V CA -1.010 60.936 62.300 -0.590 0.000 0.850 31 V CB 1.348 32.533 31.823 -1.062 0.000 0.987 31 V HN 0.776 nan 8.190 nan 0.000 0.436 32 N N 4.659 123.134 118.700 -0.375 0.000 2.546 32 N HA 0.377 5.118 4.740 0.002 0.000 0.238 32 N C -0.806 174.581 175.510 -0.205 0.000 0.984 32 N CA -0.402 52.503 53.050 -0.242 0.000 0.935 32 N CB 2.059 40.429 38.487 -0.195 0.000 1.122 32 N HN 0.517 nan 8.380 nan 0.000 0.510 33 L N 2.185 123.316 121.223 -0.153 0.000 2.312 33 L HA 0.481 4.822 4.340 0.002 0.000 0.281 33 L C 0.306 177.196 176.870 0.033 0.000 1.070 33 L CA -0.005 54.803 54.840 -0.053 0.000 0.805 33 L CB 0.938 43.012 42.059 0.026 0.000 1.174 33 L HN 0.539 nan 8.230 nan 0.000 0.434 34 S N 2.643 118.391 115.700 0.079 0.000 2.697 34 S HA 0.554 5.025 4.470 0.002 0.000 0.289 34 S C -0.932 173.796 174.600 0.213 0.000 1.149 34 S CA -0.669 57.605 58.200 0.123 0.000 0.850 34 S CB 1.482 64.727 63.200 0.075 0.000 1.151 34 S HN 0.765 nan 8.310 nan 0.000 0.491 35 H N 1.324 120.461 119.070 0.112 0.000 2.607 35 H HA 0.508 5.065 4.556 0.002 0.000 0.248 35 H C -3.130 172.258 175.328 0.100 0.000 1.355 35 H CA -1.884 54.252 56.048 0.147 0.000 1.524 35 H CB 0.651 30.514 29.762 0.168 0.000 1.563 35 H HN 0.389 nan 8.280 nan 0.000 0.509 36 P HA 0.293 nan 4.420 nan 0.000 0.270 36 P C 0.606 178.083 177.300 0.294 0.000 1.227 36 P CA 1.203 64.432 63.100 0.214 0.000 0.788 36 P CB 0.802 32.578 31.700 0.127 0.000 0.926 37 G N 1.141 110.040 108.800 0.165 0.000 2.472 37 G HA2 -0.173 3.788 3.960 0.002 0.000 0.205 37 G HA3 -0.173 3.788 3.960 0.002 0.000 0.205 37 G C -0.142 174.799 174.900 0.069 0.000 1.270 37 G CA 0.088 45.272 45.100 0.140 0.000 0.974 37 G HN 0.511 nan 8.290 nan 0.000 0.542 38 N N -0.877 117.850 118.700 0.045 0.000 2.036 38 N HA 0.284 5.026 4.740 0.002 0.000 0.228 38 N C 0.020 175.508 175.510 -0.036 0.000 1.368 38 N CA -0.260 52.785 53.050 -0.008 0.000 0.846 38 N CB 0.788 39.280 38.487 0.009 0.000 1.145 38 N HN 0.474 nan 8.380 nan 0.000 0.502 39 L N 2.762 123.969 121.223 -0.028 0.000 2.305 39 L HA 0.475 4.816 4.340 0.002 0.000 0.281 39 L C -2.005 174.791 176.870 -0.124 0.000 1.085 39 L CA -1.658 53.161 54.840 -0.034 0.000 0.813 39 L CB 0.815 42.892 42.059 0.030 0.000 1.157 39 L HN -0.104 nan 8.230 nan 0.000 0.436 40 P HA 0.098 nan 4.420 nan 0.000 0.276 40 P C -0.295 176.972 177.300 -0.054 0.000 1.261 40 P CA -0.649 62.398 63.100 -0.089 0.000 0.800 40 P CB 0.718 32.391 31.700 -0.045 0.000 1.066 41 K N 1.014 121.393 120.400 -0.034 0.000 2.365 41 K HA -0.093 4.228 4.320 0.002 0.000 0.199 41 K C 1.092 177.712 176.600 0.034 0.000 1.045 41 K CA 1.179 57.474 56.287 0.013 0.000 0.962 41 K CB -0.672 31.849 32.500 0.034 0.000 0.759 41 K HN 0.293 nan 8.250 nan 0.000 0.469 42 N N 1.203 119.917 118.700 0.023 0.000 2.521 42 N HA -0.068 4.674 4.740 0.002 0.000 0.188 42 N C 1.178 176.712 175.510 0.040 0.000 1.146 42 N CA 0.556 53.627 53.050 0.034 0.000 0.893 42 N CB 0.246 38.747 38.487 0.023 0.000 0.975 42 N HN 0.161 nan 8.380 nan 0.000 0.451 43 V N -0.226 119.708 119.914 0.033 0.000 2.840 43 V HA 0.300 4.421 4.120 0.002 0.000 0.234 43 V C 0.933 177.056 176.094 0.048 0.000 1.159 43 V CA 0.455 62.776 62.300 0.035 0.000 1.194 43 V CB 0.171 32.004 31.823 0.017 0.000 0.971 43 V HN 0.243 nan 8.190 nan 0.000 0.494 44 M N 1.127 120.745 119.600 0.030 0.000 2.353 44 M HA 0.542 5.023 4.480 0.002 0.000 0.218 44 M C -0.137 176.126 176.300 -0.060 0.000 1.044 44 M CA -0.231 55.059 55.300 -0.016 0.000 0.615 44 M CB 0.670 33.229 32.600 -0.069 0.000 1.531 44 M HN 0.338 nan 8.290 nan 0.000 0.378 45 G N 1.820 110.623 108.800 0.005 0.000 2.420 45 G HA2 0.511 4.473 3.960 0.002 0.000 0.284 45 G HA3 0.511 4.473 3.960 0.002 0.000 0.284 45 G C -1.066 173.778 174.900 -0.092 0.000 1.177 45 G CA -0.175 44.930 45.100 0.008 0.000 0.841 45 G HN 0.698 nan 8.290 nan 0.000 0.527 46 H N 0.484 119.718 119.070 0.273 0.000 2.690 46 H HA 0.376 4.934 4.556 0.002 0.000 0.368 46 H C -0.148 175.329 175.328 0.248 0.000 1.150 46 H CA -0.718 55.461 56.048 0.218 0.000 1.174 46 H CB 2.478 32.309 29.762 0.116 0.000 1.684 46 H HN 0.697 nan 8.280 nan 0.000 0.538 47 N N 0.539 119.482 118.700 0.404 0.000 2.966 47 N HA 0.266 5.007 4.740 0.002 0.000 0.314 47 N C -1.472 174.353 175.510 0.526 0.000 1.397 47 N CA -0.924 52.363 53.050 0.394 0.000 0.776 47 N CB 1.734 40.395 38.487 0.290 0.000 1.576 47 N HN 0.639 nan 8.380 nan 0.000 0.592 48 W N 0.239 121.665 121.300 0.210 0.000 2.900 48 W HA 0.678 5.339 4.660 0.001 0.000 0.336 48 W C -2.008 174.511 176.519 0.000 0.000 1.064 48 W CA -0.502 56.919 57.345 0.126 0.000 1.237 48 W CB 1.345 30.810 29.460 0.008 0.000 1.391 48 W HN 0.356 nan 8.180 nan 0.000 0.468 49 V N 7.111 126.659 119.914 -0.612 0.000 2.709 49 V HA 0.518 4.640 4.120 0.002 0.000 0.308 49 V C -1.162 174.254 176.094 -1.129 0.000 1.062 49 V CA -1.017 60.825 62.300 -0.763 0.000 0.901 49 V CB 1.544 32.755 31.823 -1.020 0.000 1.003 49 V HN 0.421 nan 8.190 nan 0.000 0.425 50 L N 4.609 125.395 121.223 -0.729 0.000 2.333 50 L HA 0.915 5.256 4.340 0.002 0.000 0.280 50 L C 0.022 176.787 176.870 -0.175 0.000 1.004 50 L CA 0.512 55.037 54.840 -0.525 0.000 0.820 50 L CB 1.746 43.491 42.059 -0.524 0.000 1.247 50 L HN 0.955 nan 8.230 nan 0.000 0.416 51 S N 1.137 116.858 115.700 0.035 0.000 2.671 51 S HA 0.723 5.195 4.470 0.002 0.000 0.277 51 S C -0.325 174.409 174.600 0.224 0.000 1.165 51 S CA -0.191 58.101 58.200 0.153 0.000 0.822 51 S CB 1.051 64.376 63.200 0.209 0.000 1.150 51 S HN 0.843 nan 8.310 nan 0.000 0.479 52 T N -1.060 113.574 114.554 0.133 0.000 2.856 52 T HA 0.552 4.903 4.350 0.002 0.000 0.306 52 T C 1.657 176.320 174.700 -0.060 0.000 1.062 52 T CA -0.182 61.865 62.100 -0.089 0.000 1.083 52 T CB 0.402 69.156 68.868 -0.189 0.000 0.984 52 T HN 1.313 nan 8.240 nan 0.000 0.542 53 A N 2.040 124.788 122.820 -0.120 0.000 1.908 53 A HA 0.078 4.399 4.320 0.002 0.000 0.218 53 A C 2.684 180.210 177.584 -0.097 0.000 1.181 53 A CA 1.995 53.974 52.037 -0.096 0.000 0.627 53 A CB -1.569 17.369 19.000 -0.104 0.000 0.818 53 A HN 1.326 nan 8.150 nan 0.000 0.445 54 A N -0.766 121.993 122.820 -0.101 0.000 2.019 54 A HA -0.157 4.164 4.320 0.002 0.000 0.219 54 A C 1.658 179.201 177.584 -0.068 0.000 1.164 54 A CA 1.901 53.888 52.037 -0.082 0.000 0.644 54 A CB -0.375 18.576 19.000 -0.080 0.000 0.805 54 A HN 0.452 nan 8.150 nan 0.000 0.449 55 D N -1.546 118.820 120.400 -0.056 0.000 2.354 55 D HA 0.047 4.689 4.640 0.002 0.000 0.209 55 D C 1.719 177.987 176.300 -0.053 0.000 1.015 55 D CA 0.403 54.383 54.000 -0.034 0.000 0.867 55 D CB -0.098 40.705 40.800 0.005 0.000 0.933 55 D HN 0.522 nan 8.370 nan 0.000 0.520 56 M N 0.451 119.990 119.600 -0.101 0.000 2.073 56 M HA -0.284 4.198 4.480 0.002 0.000 0.258 56 M C 1.871 177.995 176.300 -0.293 0.000 1.070 56 M CA 1.713 56.859 55.300 -0.256 0.000 1.103 56 M CB 0.044 32.428 32.600 -0.360 0.000 1.321 56 M HN -0.104 nan 8.290 nan 0.000 0.405 57 Q N -0.569 119.105 119.800 -0.209 0.000 2.096 57 Q HA -0.138 4.203 4.340 0.002 0.000 0.204 57 Q C 2.063 177.993 176.000 -0.117 0.000 0.982 57 Q CA 1.535 57.235 55.803 -0.171 0.000 0.850 57 Q CB -0.525 28.138 28.738 -0.124 0.000 0.901 57 Q HN 0.794 nan 8.270 nan 0.000 0.422 58 G N 0.339 109.090 108.800 -0.082 0.000 2.418 58 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 58 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 58 G C 1.519 176.404 174.900 -0.025 0.000 1.158 58 G CA 0.893 45.967 45.100 -0.043 0.000 0.771 58 G HN 0.214 nan 8.290 nan 0.000 0.545 59 V N 0.416 120.319 119.914 -0.019 0.000 2.343 59 V HA -0.160 3.961 4.120 0.002 0.000 0.247 59 V C 3.026 179.141 176.094 0.035 0.000 1.051 59 V CA 1.469 63.793 62.300 0.041 0.000 1.036 59 V CB -0.270 31.639 31.823 0.144 0.000 0.654 59 V HN 0.252 nan 8.190 nan 0.000 0.451 60 V N -0.351 119.531 119.914 -0.053 0.000 2.358 60 V HA -0.250 3.871 4.120 0.002 0.000 0.246 60 V C 2.559 178.647 176.094 -0.010 0.000 1.047 60 V CA 2.533 64.804 62.300 -0.048 0.000 1.035 60 V CB -0.919 30.797 31.823 -0.179 0.000 0.658 60 V HN 0.598 nan 8.190 nan 0.000 0.452 61 T N -0.208 114.329 114.554 -0.027 0.000 2.652 61 T HA -0.207 4.144 4.350 0.002 0.000 0.267 61 T C 1.661 176.369 174.700 0.013 0.000 1.039 61 T CA 1.857 63.951 62.100 -0.011 0.000 1.153 61 T CB -0.369 68.487 68.868 -0.021 0.000 0.863 61 T HN 0.459 nan 8.240 nan 0.000 0.428 62 D N 0.493 120.902 120.400 0.015 0.000 2.224 62 D HA 0.034 4.676 4.640 0.002 0.000 0.205 62 D C 2.313 178.636 176.300 0.038 0.000 0.965 62 D CA 0.877 54.889 54.000 0.021 0.000 0.852 62 D CB -0.667 40.142 40.800 0.015 0.000 0.947 62 D HN 0.470 nan 8.370 nan 0.000 0.494 63 G N 0.856 109.693 108.800 0.063 0.000 2.418 63 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 63 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 63 G C 1.593 176.589 174.900 0.161 0.000 1.158 63 G CA 0.872 46.035 45.100 0.105 0.000 0.771 63 G HN 0.149 nan 8.290 nan 0.000 0.545 64 M N 1.686 121.379 119.600 0.156 0.000 2.108 64 M HA 0.139 4.621 4.480 0.002 0.000 0.261 64 M C 2.636 179.020 176.300 0.139 0.000 1.066 64 M CA 1.672 57.091 55.300 0.199 0.000 1.107 64 M CB -0.508 32.144 32.600 0.087 0.000 1.356 64 M HN 0.221 nan 8.290 nan 0.000 0.406 65 A N -1.692 121.171 122.820 0.071 0.000 1.972 65 A HA -0.124 4.198 4.320 0.002 0.000 0.219 65 A C 2.339 179.931 177.584 0.013 0.000 1.169 65 A CA 2.025 54.083 52.037 0.036 0.000 0.635 65 A CB -1.157 17.855 19.000 0.020 0.000 0.810 65 A HN 0.569 nan 8.150 nan 0.000 0.446 66 S N -1.650 114.052 115.700 0.004 0.000 2.387 66 S HA 0.320 4.791 4.470 0.002 0.000 0.226 66 S C 1.260 175.792 174.600 -0.113 0.000 1.026 66 S CA 1.595 59.770 58.200 -0.042 0.000 0.972 66 S CB -0.644 62.532 63.200 -0.039 0.000 0.814 66 S HN 1.894 nan 8.310 nan 0.000 0.477 67 G N 0.268 108.969 108.800 -0.164 0.000 2.725 67 G HA2 -0.224 3.738 3.960 0.002 0.000 0.220 67 G HA3 -0.224 3.738 3.960 0.002 0.000 0.220 67 G C 0.253 174.622 174.900 -0.885 0.000 1.357 67 G CA -0.124 44.737 45.100 -0.398 0.000 0.866 67 G HN 0.699 nan 8.290 nan 0.000 0.548 68 L N -0.124 120.596 121.223 -0.838 0.000 2.079 68 L HA 0.024 4.365 4.340 0.002 0.000 0.210 68 L C 2.231 178.888 176.870 -0.354 0.000 1.081 68 L CA 3.183 57.624 54.840 -0.665 0.000 0.752 68 L CB -0.646 41.290 42.059 -0.205 0.000 0.896 68 L HN 0.799 nan 8.230 nan 0.000 0.433 69 D N -0.936 119.317 120.400 -0.246 0.000 2.263 69 D HA -0.168 4.473 4.640 0.002 0.000 0.208 69 D C 1.283 177.503 176.300 -0.133 0.000 0.971 69 D CA 1.046 54.962 54.000 -0.141 0.000 0.867 69 D CB 0.138 40.879 40.800 -0.099 0.000 0.929 69 D HN 0.203 nan 8.370 nan 0.000 0.492 70 K N 0.327 120.614 120.400 -0.188 0.000 2.455 70 K HA 0.101 4.422 4.320 0.002 0.000 0.206 70 K C -0.247 176.269 176.600 -0.140 0.000 1.027 70 K CA -0.058 56.147 56.287 -0.137 0.000 1.113 70 K CB 0.642 33.074 32.500 -0.114 0.000 0.850 70 K HN 0.006 nan 8.250 nan 0.000 0.503 71 D N 0.451 120.744 120.400 -0.178 0.000 2.911 71 D HA -0.220 4.422 4.640 0.002 0.000 0.227 71 D C -0.695 175.620 176.300 0.025 0.000 1.164 71 D CA 0.730 54.692 54.000 -0.064 0.000 0.782 71 D CB -1.667 39.144 40.800 0.019 0.000 1.094 71 D HN 0.341 nan 8.370 nan 0.000 0.425 72 Y N -3.208 117.081 120.300 -0.019 0.000 3.929 72 Y HA -0.285 4.266 4.550 0.003 0.000 0.225 72 Y C 0.422 176.321 175.900 -0.002 0.000 1.200 72 Y CA 0.560 58.653 58.100 -0.012 0.000 1.791 72 Y CB -1.690 36.762 38.460 -0.014 0.000 1.561 72 Y HN 0.315 nan 8.280 nan 0.000 0.657 73 L N 0.091 121.334 121.223 0.034 0.000 2.386 73 L HA 0.371 4.713 4.340 0.002 0.000 0.271 73 L C 0.297 177.150 176.870 -0.027 0.000 0.993 73 L CA -1.155 53.687 54.840 0.002 0.000 0.819 73 L CB 2.061 44.066 42.059 -0.090 0.000 1.294 73 L HN 0.016 nan 8.230 nan 0.000 0.414 74 K N 4.065 124.461 120.400 -0.007 0.000 2.436 74 K HA 0.151 4.472 4.320 0.002 0.000 0.282 74 K C -2.247 174.336 176.600 -0.027 0.000 1.044 74 K CA -1.172 55.107 56.287 -0.013 0.000 1.028 74 K CB 0.585 33.086 32.500 0.003 0.000 0.919 74 K HN 0.165 nan 8.250 nan 0.000 0.474 75 P HA -0.062 nan 4.420 nan 0.000 0.262 75 P C -1.007 176.290 177.300 -0.005 0.000 1.182 75 P CA 0.485 63.572 63.100 -0.022 0.000 0.761 75 P CB 0.390 32.081 31.700 -0.013 0.000 0.795 76 D N -0.717 119.687 120.400 0.006 0.000 3.041 76 D HA -0.171 4.470 4.640 0.002 0.000 0.220 76 D C 0.008 176.321 176.300 0.021 0.000 1.157 76 D CA 0.988 55.002 54.000 0.023 0.000 0.876 76 D CB -1.491 39.323 40.800 0.023 0.000 1.107 76 D HN 0.456 nan 8.370 nan 0.000 0.422 77 D N 0.591 120.999 120.400 0.012 0.000 2.426 77 D HA 0.032 4.673 4.640 0.002 0.000 0.261 77 D C 1.338 177.656 176.300 0.030 0.000 1.245 77 D CA 0.860 54.871 54.000 0.018 0.000 0.917 77 D CB 0.686 41.496 40.800 0.016 0.000 1.123 77 D HN 0.199 nan 8.370 nan 0.000 0.508 78 S N 3.841 119.559 115.700 0.030 0.000 2.507 78 S HA -0.122 4.349 4.470 0.002 0.000 0.235 78 S C 1.541 176.164 174.600 0.039 0.000 0.988 78 S CA 0.465 58.685 58.200 0.035 0.000 0.944 78 S CB 0.035 63.253 63.200 0.029 0.000 0.762 78 S HN 0.512 nan 8.310 nan 0.000 0.526 79 R N 0.438 120.962 120.500 0.040 0.000 2.275 79 R HA 0.229 4.570 4.340 0.002 0.000 0.199 79 R C -0.324 176.011 176.300 0.058 0.000 0.989 79 R CA 0.185 56.314 56.100 0.049 0.000 1.016 79 R CB 0.023 30.351 30.300 0.047 0.000 0.918 79 R HN 0.283 nan 8.270 nan 0.000 0.473 80 V N 1.884 121.827 119.914 0.049 0.000 2.368 80 V HA 0.084 4.205 4.120 0.002 0.000 0.266 80 V C 1.297 177.409 176.094 0.030 0.000 1.045 80 V CA -0.016 62.306 62.300 0.038 0.000 0.899 80 V CB 1.193 33.035 31.823 0.031 0.000 1.006 80 V HN 0.177 nan 8.190 nan 0.000 0.470 81 I N 3.623 124.179 120.570 -0.023 0.000 2.333 81 I HA 0.159 4.330 4.170 0.002 0.000 0.246 81 I C 1.112 177.193 176.117 -0.060 0.000 1.106 81 I CA 1.301 62.557 61.300 -0.072 0.000 1.411 81 I CB 0.102 37.983 38.000 -0.198 0.000 1.082 81 I HN 0.709 nan 8.210 nan 0.000 0.420 82 A N -0.385 122.405 122.820 -0.050 0.000 2.608 82 A HA 0.692 5.013 4.320 0.002 0.000 0.292 82 A C -1.405 176.284 177.584 0.176 0.000 1.066 82 A CA -0.484 51.592 52.037 0.065 0.000 0.676 82 A CB 0.927 19.970 19.000 0.072 0.000 1.277 82 A HN 0.457 nan 8.150 nan 0.000 0.413 83 H N -1.599 117.554 119.070 0.137 0.000 3.064 83 H HA 0.769 5.326 4.556 0.002 0.000 0.352 83 H C -0.301 175.143 175.328 0.192 0.000 1.260 83 H CA -0.130 56.013 56.048 0.158 0.000 1.160 83 H CB 0.976 30.767 29.762 0.048 0.000 1.879 83 H HN 0.920 nan 8.280 nan 0.000 0.544 84 T N -0.957 113.759 114.554 0.270 0.000 2.862 84 T HA 0.355 4.706 4.350 0.002 0.000 0.276 84 T C 0.216 175.068 174.700 0.254 0.000 0.974 84 T CA -0.981 61.223 62.100 0.173 0.000 0.966 84 T CB 1.092 70.082 68.868 0.202 0.000 1.072 84 T HN 0.912 nan 8.240 nan 0.000 0.538 85 K N 0.273 120.775 120.400 0.170 0.000 2.149 85 K HA 0.387 4.708 4.320 0.002 0.000 0.245 85 K C -0.348 176.367 176.600 0.191 0.000 1.024 85 K CA -0.935 55.459 56.287 0.179 0.000 0.899 85 K CB 0.283 32.853 32.500 0.116 0.000 1.038 85 K HN 0.493 nan 8.250 nan 0.000 0.496 86 L N 2.841 124.165 121.223 0.168 0.000 2.367 86 L HA 0.303 4.644 4.340 0.002 0.000 0.275 86 L C -0.413 176.549 176.870 0.153 0.000 1.129 86 L CA -0.031 54.911 54.840 0.170 0.000 0.839 86 L CB 0.330 42.469 42.059 0.134 0.000 1.133 86 L HN 0.688 nan 8.230 nan 0.000 0.453 87 I N 1.924 122.610 120.570 0.194 0.000 2.689 87 I HA 0.897 5.068 4.170 0.002 0.000 0.299 87 I C 0.168 176.403 176.117 0.197 0.000 1.059 87 I CA -0.630 60.775 61.300 0.175 0.000 1.055 87 I CB 1.900 40.018 38.000 0.197 0.000 1.243 87 I HN 0.610 nan 8.210 nan 0.000 0.425 88 G N 2.324 111.154 108.800 0.050 0.000 2.613 88 G HA2 0.509 4.470 3.960 0.002 0.000 0.303 88 G HA3 0.509 4.470 3.960 0.002 0.000 0.303 88 G C -0.417 174.197 174.900 -0.476 0.000 1.312 88 G CA -0.582 44.416 45.100 -0.169 0.000 1.036 88 G HN 0.935 nan 8.290 nan 0.000 0.513 89 S N -1.367 113.846 115.700 -0.813 0.000 2.552 89 S HA 0.384 4.855 4.470 0.002 0.000 0.289 89 S C 1.440 175.928 174.600 -0.186 0.000 1.304 89 S CA 0.690 58.536 58.200 -0.589 0.000 1.063 89 S CB 0.762 63.754 63.200 -0.347 0.000 0.848 89 S HN 2.476 nan 8.310 nan 0.000 0.499 90 G N 1.757 110.523 108.800 -0.057 0.000 2.205 90 G HA2 -0.233 3.729 3.960 0.002 0.000 0.261 90 G HA3 -0.233 3.729 3.960 0.002 0.000 0.261 90 G C -0.156 174.750 174.900 0.009 0.000 0.980 90 G CA 0.414 45.509 45.100 -0.009 0.000 0.632 90 G HN 0.828 nan 8.290 nan 0.000 0.533 91 E N 0.214 120.424 120.200 0.017 0.000 2.232 91 E HA 0.652 5.003 4.350 0.002 0.000 0.265 91 E C 0.206 176.851 176.600 0.075 0.000 1.001 91 E CA -0.529 55.894 56.400 0.038 0.000 0.870 91 E CB 1.142 30.863 29.700 0.034 0.000 1.175 91 E HN 0.556 nan 8.360 nan 0.000 0.407 92 K N 0.465 120.901 120.400 0.059 0.000 2.536 92 K HA 0.641 4.962 4.320 0.002 0.000 0.269 92 K C -1.690 174.936 176.600 0.043 0.000 0.965 92 K CA -0.888 55.433 56.287 0.057 0.000 0.860 92 K CB 2.214 34.730 32.500 0.028 0.000 1.423 92 K HN 0.338 nan 8.250 nan 0.000 0.438 93 D N -0.229 120.191 120.400 0.033 0.000 2.736 93 D HA 0.428 5.069 4.640 0.002 0.000 0.223 93 D C -1.630 174.651 176.300 -0.031 0.000 1.231 93 D CA -0.214 53.794 54.000 0.014 0.000 0.818 93 D CB 2.675 43.504 40.800 0.048 0.000 1.587 93 D HN 0.560 nan 8.370 nan 0.000 0.463 94 S N 0.481 116.149 115.700 -0.054 0.000 2.542 94 S HA 0.766 5.237 4.470 0.002 0.000 0.293 94 S C -1.339 173.207 174.600 -0.090 0.000 1.089 94 S CA -0.719 57.417 58.200 -0.107 0.000 0.961 94 S CB 1.947 65.074 63.200 -0.122 0.000 1.062 94 S HN 0.373 nan 8.310 nan 0.000 0.483 95 V N 2.217 122.064 119.914 -0.113 0.000 2.789 95 V HA 0.748 4.869 4.120 0.002 0.000 0.311 95 V C -0.983 175.089 176.094 -0.038 0.000 1.073 95 V CA -0.113 62.161 62.300 -0.043 0.000 0.921 95 V CB 2.339 34.181 31.823 0.032 0.000 1.009 95 V HN 0.941 nan 8.190 nan 0.000 0.426 96 T N 7.024 121.577 114.554 -0.003 0.000 2.841 96 T HA 0.772 5.124 4.350 0.002 0.000 0.283 96 T C -0.979 173.780 174.700 0.097 0.000 1.000 96 T CA -0.141 61.929 62.100 -0.050 0.000 0.977 96 T CB 1.161 69.965 68.868 -0.107 0.000 0.979 96 T HN 0.712 nan 8.240 nan 0.000 0.446 97 F N -0.622 119.347 119.950 0.031 0.000 2.626 97 F HA 0.741 5.269 4.527 0.002 0.000 0.311 97 F C -1.020 174.807 175.800 0.045 0.000 1.088 97 F CA -1.421 56.606 58.000 0.044 0.000 0.949 97 F CB 0.907 39.949 39.000 0.069 0.000 1.322 97 F HN 0.196 nan 8.300 nan 0.000 0.461 98 D N 1.711 122.239 120.400 0.213 0.000 2.312 98 D HA 0.251 4.893 4.640 0.002 0.000 0.252 98 D C 1.097 177.511 176.300 0.192 0.000 1.150 98 D CA -0.126 53.940 54.000 0.110 0.000 0.870 98 D CB 2.121 42.979 40.800 0.097 0.000 1.153 98 D HN 0.490 nan 8.370 nan 0.000 0.457 99 V N 2.434 122.394 119.914 0.077 0.000 2.759 99 V HA -0.209 3.913 4.120 0.002 0.000 0.256 99 V C 2.311 178.454 176.094 0.083 0.000 1.080 99 V CA 1.827 64.185 62.300 0.097 0.000 1.101 99 V CB -0.537 31.293 31.823 0.011 0.000 0.698 99 V HN 0.640 nan 8.190 nan 0.000 0.477 100 S N 0.357 116.098 115.700 0.068 0.000 2.465 100 S HA -0.237 4.234 4.470 0.002 0.000 0.241 100 S C 1.723 176.363 174.600 0.066 0.000 1.000 100 S CA 1.308 59.543 58.200 0.058 0.000 0.964 100 S CB -0.482 62.747 63.200 0.048 0.000 0.763 100 S HN 0.670 nan 8.310 nan 0.000 0.512 101 K N 0.457 120.906 120.400 0.082 0.000 2.486 101 K HA 0.270 4.591 4.320 0.002 0.000 0.194 101 K C 0.141 176.751 176.600 0.017 0.000 1.033 101 K CA 0.225 56.547 56.287 0.059 0.000 1.004 101 K CB -0.143 32.395 32.500 0.062 0.000 0.798 101 K HN 0.436 nan 8.250 nan 0.000 0.495 102 L N 0.541 121.758 121.223 -0.010 0.000 2.334 102 L HA 0.275 4.617 4.340 0.002 0.000 0.275 102 L C 0.157 177.093 176.870 0.110 0.000 1.036 102 L CA -0.780 54.017 54.840 -0.072 0.000 0.807 102 L CB 1.448 43.381 42.059 -0.210 0.000 1.231 102 L HN -0.203 nan 8.230 nan 0.000 0.438 106 E N 0.264 120.441 120.200 -0.039 0.000 2.304 106 E HA 0.633 4.984 4.350 0.002 0.000 0.277 106 E C -1.266 175.140 176.600 -0.324 0.000 0.898 106 E CA -0.614 55.675 56.400 -0.185 0.000 0.764 106 E CB 2.065 31.663 29.700 -0.170 0.000 1.216 106 E HN 0.319 nan 8.360 nan 0.000 0.419 107 Q N 3.060 122.644 119.800 -0.360 0.000 2.278 107 Q HA 0.417 4.758 4.340 0.002 0.000 0.257 107 Q C -1.635 174.088 176.000 -0.463 0.000 0.928 107 Q CA -0.263 55.377 55.803 -0.272 0.000 0.932 107 Q CB 0.594 29.254 28.738 -0.130 0.000 1.221 107 Q HN 0.556 nan 8.270 nan 0.000 0.434 108 Y N 2.473 122.776 120.300 0.004 0.000 2.457 108 Y HA 0.603 5.154 4.550 0.002 0.000 0.333 108 Y C 0.021 175.929 175.900 0.013 0.000 1.119 108 Y CA -0.941 57.161 58.100 0.004 0.000 1.143 108 Y CB 1.417 39.879 38.460 0.003 0.000 1.230 108 Y HN 0.390 nan 8.280 nan 0.000 0.469 109 M N 3.385 123.088 119.600 0.171 0.000 2.464 109 M HA 0.385 4.867 4.480 0.002 0.000 0.308 109 M C -1.112 175.244 176.300 0.093 0.000 1.127 109 M CA -0.913 54.431 55.300 0.074 0.000 0.913 109 M CB 1.668 34.291 32.600 0.039 0.000 1.689 109 M HN 0.652 nan 8.290 nan 0.000 0.445 110 F N 1.508 121.410 119.950 -0.078 0.000 2.523 110 F HA 0.980 5.508 4.527 0.002 0.000 0.329 110 F C -1.027 174.722 175.800 -0.086 0.000 1.061 110 F CA -1.166 56.569 58.000 -0.440 0.000 0.967 110 F CB 1.293 39.787 39.000 -0.844 0.000 1.218 110 F HN 0.522 nan 8.300 nan 0.000 0.480 111 F N -0.271 119.601 119.950 -0.129 0.000 2.741 111 F HA 0.541 5.070 4.527 0.002 0.000 0.311 111 F C -1.611 174.342 175.800 0.256 0.000 1.149 111 F CA -2.037 56.025 58.000 0.103 0.000 0.930 111 F CB 0.451 39.443 39.000 -0.013 0.000 1.312 111 F HN 0.846 nan 8.300 nan 0.000 0.450 112 C N 2.538 122.149 119.300 0.519 0.000 2.325 112 C HA 0.728 5.190 4.460 0.002 0.000 0.347 112 C C 1.572 176.756 174.990 0.323 0.000 1.263 112 C CA 0.348 59.582 59.018 0.360 0.000 1.806 112 C CB -0.379 27.503 27.740 0.237 0.000 2.405 112 C HN 1.068 nan 8.230 nan 0.000 0.537 113 A N 4.578 127.530 122.820 0.219 0.000 1.969 113 A HA 0.109 4.431 4.320 0.002 0.000 0.218 113 A C 2.216 179.835 177.584 0.058 0.000 1.169 113 A CA 1.828 54.008 52.037 0.239 0.000 0.635 113 A CB -0.549 18.567 19.000 0.195 0.000 0.810 113 A HN 1.316 nan 8.150 nan 0.000 0.445 114 A N -1.446 121.340 122.820 -0.057 0.000 1.968 114 A HA -0.000 4.321 4.320 0.002 0.000 0.217 114 A C 0.914 177.997 177.584 -0.836 0.000 1.169 114 A CA 0.928 52.688 52.037 -0.461 0.000 0.638 114 A CB -0.256 18.485 19.000 -0.433 0.000 0.812 114 A HN 0.571 nan 8.150 nan 0.000 0.446 115 H N -1.807 117.260 119.070 -0.005 0.000 2.538 115 H HA 0.456 5.013 4.556 0.003 0.000 0.239 115 H C 0.715 176.050 175.328 0.012 0.000 1.401 115 H CA -0.000 56.033 56.048 -0.025 0.000 1.499 115 H CB 0.338 30.102 29.762 0.003 0.000 1.624 115 H HN 0.314 nan 8.280 nan 0.000 0.524 116 A N 1.423 124.278 122.820 0.058 0.000 2.172 116 A HA 0.053 4.374 4.320 0.002 0.000 0.216 116 A C 2.303 179.896 177.584 0.016 0.000 1.154 116 A CA 1.168 53.239 52.037 0.057 0.000 0.701 116 A CB -0.132 18.834 19.000 -0.056 0.000 0.789 116 A HN 0.597 nan 8.150 nan 0.000 0.465 117 A N -0.477 122.353 122.820 0.017 0.000 2.070 117 A HA 0.060 4.382 4.320 0.002 0.000 0.220 117 A C 1.248 178.840 177.584 0.015 0.000 1.159 117 A CA 0.722 52.758 52.037 -0.001 0.000 0.656 117 A CB -0.477 18.518 19.000 -0.008 0.000 0.800 117 A HN 0.543 nan 8.150 nan 0.000 0.453 118 M N 1.057 120.680 119.600 0.039 0.000 2.156 118 M HA 0.291 4.772 4.480 0.002 0.000 0.345 118 M C -0.159 176.288 176.300 0.245 0.000 1.398 118 M CA 0.270 55.588 55.300 0.029 0.000 1.148 118 M CB 0.444 32.871 32.600 -0.289 0.000 1.663 118 M HN 0.443 nan 8.290 nan 0.000 0.464 119 K N 1.807 122.316 120.400 0.182 0.000 2.548 119 K HA 0.964 5.285 4.320 0.002 0.000 0.282 119 K C -0.876 175.488 176.600 -0.393 0.000 1.006 119 K CA -1.202 55.062 56.287 -0.038 0.000 0.892 119 K CB 1.985 34.446 32.500 -0.065 0.000 1.499 119 K HN 0.623 nan 8.250 nan 0.000 0.433 120 G N -0.088 108.067 108.800 -1.074 0.000 2.548 120 G HA2 0.531 4.493 3.960 0.002 0.000 0.301 120 G HA3 0.531 4.493 3.960 0.002 0.000 0.301 120 G C -1.403 173.031 174.900 -0.778 0.000 1.349 120 G CA -0.494 44.010 45.100 -0.995 0.000 0.792 120 G HN 0.831 nan 8.290 nan 0.000 0.481 121 T N -1.871 112.571 114.554 -0.186 0.000 2.925 121 T HA 0.749 5.101 4.350 0.002 0.000 0.285 121 T C -0.566 174.324 174.700 0.317 0.000 1.021 121 T CA -0.688 61.443 62.100 0.052 0.000 1.042 121 T CB 1.952 70.851 68.868 0.052 0.000 1.037 121 T HN 0.965 nan 8.240 nan 0.000 0.481 122 L N 1.420 122.822 121.223 0.298 0.000 2.409 122 L HA 0.730 5.072 4.340 0.002 0.000 0.272 122 L C -1.167 175.830 176.870 0.211 0.000 0.980 122 L CA -0.236 54.772 54.840 0.279 0.000 0.826 122 L CB 2.094 44.343 42.059 0.317 0.000 1.268 122 L HN 0.936 nan 8.230 nan 0.000 0.407 123 T N 5.047 119.677 114.554 0.126 0.000 2.916 123 T HA 0.451 4.802 4.350 0.002 0.000 0.298 123 T C -0.452 174.273 174.700 0.043 0.000 1.031 123 T CA -0.531 61.635 62.100 0.110 0.000 0.993 123 T CB 1.711 70.631 68.868 0.086 0.000 1.045 123 T HN 0.425 nan 8.240 nan 0.000 0.454 124 L N 2.590 123.847 121.223 0.057 0.000 2.455 124 L HA 0.563 4.904 4.340 0.002 0.000 0.272 124 L C 0.714 177.599 176.870 0.025 0.000 1.174 124 L CA 0.127 54.979 54.840 0.021 0.000 0.869 124 L CB -0.024 42.059 42.059 0.041 0.000 1.130 124 L HN 0.850 nan 8.230 nan 0.000 0.474 125 K N 0.000 120.408 120.400 0.013 0.000 2.780 125 K HA 0.000 4.321 4.320 0.002 0.000 0.191 125 K CA 0.000 56.299 56.287 0.020 0.000 0.838 125 K CB 0.000 32.514 32.500 0.023 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543