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 3ft0_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCAAAAHAAA AMKGTLTLK 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 0.000 177.578 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 E N 1.421 121.627 120.200 0.009 0.000 2.014 2 E HA 0.364 4.714 4.350 0.000 0.000 0.275 2 E C -0.174 176.445 176.600 0.032 0.000 0.997 2 E CA -0.365 56.035 56.400 0.000 0.000 0.804 2 E CB 0.758 30.469 29.700 0.018 0.000 1.090 2 E HN 0.595 nan 8.360 nan 0.000 0.401 3 c N 2.572 121.117 118.600 -0.091 0.000 2.778 3 c HA 0.212 4.782 4.570 0.000 0.000 0.294 3 c C 0.314 173.952 174.090 -0.754 0.000 1.331 3 c CA -0.363 55.861 56.329 -0.175 0.000 1.741 3 c CB -1.538 40.894 42.510 -0.130 0.000 2.106 3 c HN 0.644 nan 8.230 nan 0.000 0.603 4 S N -0.815 114.437 115.700 -0.746 0.000 2.607 4 S HA 0.786 5.257 4.470 0.000 0.000 0.273 4 S C -1.371 172.880 174.600 -0.581 0.000 1.148 4 S CA -0.591 57.045 58.200 -0.940 0.000 0.833 4 S CB 1.875 64.750 63.200 -0.542 0.000 1.130 4 S HN 0.178 nan 8.310 nan 0.000 0.470 5 V N 0.694 120.303 119.914 -0.508 0.000 2.888 5 V HA 0.608 4.728 4.120 0.000 0.000 0.309 5 V C -2.065 173.867 176.094 -0.269 0.000 1.114 5 V CA -0.607 61.545 62.300 -0.246 0.000 0.940 5 V CB 2.169 33.938 31.823 -0.090 0.000 1.021 5 V HN 1.028 nan 8.190 nan 0.000 0.426 6 D N 5.227 125.517 120.400 -0.183 0.000 2.232 6 D HA 0.546 5.186 4.640 0.000 0.000 0.242 6 D C -0.446 175.774 176.300 -0.132 0.000 1.093 6 D CA 0.398 54.305 54.000 -0.156 0.000 0.845 6 D CB 1.946 42.686 40.800 -0.100 0.000 1.124 6 D HN 0.654 nan 8.370 nan 0.000 0.467 7 I N 1.184 121.666 120.570 -0.145 0.000 2.608 7 I HA 0.282 4.452 4.170 0.000 0.000 0.295 7 I C -1.168 174.966 176.117 0.028 0.000 1.049 7 I CA -0.624 60.618 61.300 -0.095 0.000 1.063 7 I CB 1.435 39.277 38.000 -0.263 0.000 1.248 7 I HN 0.135 nan 8.210 nan 0.000 0.424 8 Q N 4.850 124.719 119.800 0.115 0.000 2.337 8 Q HA 0.599 4.939 4.340 0.000 0.000 0.266 8 Q C -0.596 175.538 176.000 0.224 0.000 1.023 8 Q CA -0.891 54.999 55.803 0.145 0.000 0.829 8 Q CB 2.296 31.088 28.738 0.091 0.000 1.306 8 Q HN 0.806 nan 8.270 nan 0.000 0.449 9 G N 1.869 110.728 108.800 0.099 0.000 2.478 9 G HA2 0.447 4.407 3.960 0.000 0.000 0.317 9 G HA3 0.447 4.407 3.960 0.000 0.000 0.317 9 G C -0.706 173.965 174.900 -0.381 0.000 1.259 9 G CA -0.415 44.516 45.100 -0.282 0.000 0.933 9 G HN 0.644 nan 8.290 nan 0.000 0.478 10 N N 0.367 118.897 118.700 -0.283 0.000 2.813 10 N HA 0.292 5.032 4.740 0.000 0.000 0.320 10 N C 0.120 175.684 175.510 0.091 0.000 1.315 10 N CA -0.944 52.048 53.050 -0.096 0.000 0.871 10 N CB 0.857 39.335 38.487 -0.015 0.000 1.241 10 N HN 0.151 nan 8.380 nan 0.000 0.602 11 D N -1.112 119.376 120.400 0.147 0.000 2.348 11 D HA -0.039 4.601 4.640 0.000 0.000 0.216 11 D C 0.210 176.552 176.300 0.070 0.000 0.970 11 D CA 1.068 55.161 54.000 0.156 0.000 0.889 11 D CB 0.027 40.905 40.800 0.129 0.000 0.912 11 D HN 0.473 nan 8.370 nan 0.000 0.524 12 Q N -0.512 119.304 119.800 0.026 0.000 2.188 12 Q HA 0.316 4.656 4.340 0.000 0.000 0.212 12 Q C 0.411 176.366 176.000 -0.074 0.000 0.846 12 Q CA -0.269 55.523 55.803 -0.019 0.000 0.989 12 Q CB 0.283 29.012 28.738 -0.014 0.000 1.114 12 Q HN 0.083 nan 8.270 nan 0.000 0.488 13 M N 0.479 120.026 119.600 -0.089 0.000 2.353 13 M HA -0.312 4.169 4.480 0.000 0.000 0.202 13 M C -1.532 174.605 176.300 -0.272 0.000 0.434 13 M CA 0.685 55.855 55.300 -0.218 0.000 0.477 13 M CB -0.709 31.700 32.600 -0.318 0.000 1.592 13 M HN 0.265 nan 8.290 nan 0.000 0.895 14 Q N -0.010 119.617 119.800 -0.288 0.000 2.389 14 Q HA 0.667 5.007 4.340 0.000 0.000 0.277 14 Q C -1.116 174.720 176.000 -0.274 0.000 1.082 14 Q CA -0.834 54.831 55.803 -0.230 0.000 0.810 14 Q CB 1.764 30.454 28.738 -0.080 0.000 1.374 14 Q HN 0.284 nan 8.270 nan 0.000 0.422 15 F N 1.617 121.543 119.950 -0.041 0.000 2.378 15 F HA 0.207 4.734 4.527 -0.000 0.000 0.325 15 F C 1.351 177.181 175.800 0.051 0.000 1.097 15 F CA -0.918 57.100 58.000 0.029 0.000 1.079 15 F CB 0.716 39.832 39.000 0.193 0.000 1.240 15 F HN 0.593 nan 8.300 nan 0.000 0.519 16 N N -0.666 118.208 118.700 0.291 0.000 2.268 16 N HA 0.026 4.766 4.740 0.000 0.000 0.204 16 N C -0.214 175.391 175.510 0.159 0.000 1.124 16 N CA 0.175 53.324 53.050 0.166 0.000 0.838 16 N CB 0.364 38.915 38.487 0.106 0.000 0.994 16 N HN 0.502 nan 8.380 nan 0.000 0.489 17 T N -0.834 113.857 114.554 0.229 0.000 2.894 17 T HA 0.364 4.714 4.350 0.000 0.000 0.309 17 T C -0.662 174.261 174.700 0.372 0.000 1.208 17 T CA -0.626 61.608 62.100 0.223 0.000 1.016 17 T CB 1.069 70.019 68.868 0.137 0.000 1.192 17 T HN -0.052 nan 8.240 nan 0.000 0.491 18 N N 1.200 120.082 118.700 0.305 0.000 2.184 18 N HA 0.418 5.159 4.740 0.000 0.000 0.206 18 N C -0.437 175.267 175.510 0.325 0.000 1.151 18 N CA 0.083 53.300 53.050 0.277 0.000 0.878 18 N CB 1.344 39.917 38.487 0.143 0.000 1.014 18 N HN 0.731 nan 8.380 nan 0.000 0.512 19 A N 0.728 123.771 122.820 0.371 0.000 2.497 19 A HA 0.573 4.893 4.320 0.000 0.000 0.280 19 A C -1.019 176.704 177.584 0.231 0.000 1.065 19 A CA -0.498 51.717 52.037 0.296 0.000 0.781 19 A CB 0.581 19.680 19.000 0.164 0.000 1.289 19 A HN 0.046 nan 8.150 nan 0.000 0.415 20 I N 2.048 122.761 120.570 0.238 0.000 2.377 20 I HA 0.421 4.591 4.170 0.000 0.000 0.293 20 I C -0.064 176.072 176.117 0.031 0.000 0.987 20 I CA -0.332 61.012 61.300 0.073 0.000 1.185 20 I CB 2.338 40.314 38.000 -0.041 0.000 1.341 20 I HN 0.551 nan 8.210 nan 0.000 0.455 21 T N 5.655 120.208 114.554 -0.003 0.000 2.771 21 T HA 0.429 4.779 4.350 0.000 0.000 0.281 21 T C -0.261 174.350 174.700 -0.148 0.000 0.982 21 T CA -0.452 61.627 62.100 -0.036 0.000 0.978 21 T CB 1.617 70.496 68.868 0.019 0.000 0.930 21 T HN 0.181 nan 8.240 nan 0.000 0.447 22 V N 3.965 123.735 119.914 -0.240 0.000 2.313 22 V HA 0.222 4.342 4.120 0.000 0.000 0.278 22 V C 0.419 176.455 176.094 -0.098 0.000 1.017 22 V CA -1.059 61.029 62.300 -0.353 0.000 0.823 22 V CB 1.314 32.810 31.823 -0.545 0.000 1.010 22 V HN 0.876 nan 8.190 nan 0.000 0.443 23 D N 4.182 124.584 120.400 0.003 0.000 2.520 23 D HA -0.022 4.619 4.640 0.000 0.000 0.243 23 D C 1.164 177.468 176.300 0.006 0.000 1.160 23 D CA 0.306 54.318 54.000 0.019 0.000 0.877 23 D CB 0.928 41.754 40.800 0.044 0.000 1.150 23 D HN 0.502 nan 8.370 nan 0.000 0.494 24 K N 1.475 121.876 120.400 0.002 0.000 2.211 24 K HA -0.160 4.161 4.320 0.000 0.000 0.204 24 K C 1.984 178.587 176.600 0.005 0.000 1.047 24 K CA 1.386 57.675 56.287 0.003 0.000 0.935 24 K CB 0.015 32.521 32.500 0.009 0.000 0.728 24 K HN 0.443 nan 8.250 nan 0.000 0.452 25 S N 0.062 115.766 115.700 0.007 0.000 2.481 25 S HA -0.050 4.420 4.470 0.000 0.000 0.231 25 S C 0.920 175.520 174.600 0.000 0.000 0.996 25 S CA -0.016 58.186 58.200 0.003 0.000 0.942 25 S CB -0.504 62.698 63.200 0.002 0.000 0.768 25 S HN 0.168 nan 8.310 nan 0.000 0.520 26 c N 3.082 121.686 118.600 0.007 0.000 2.651 26 c HA 0.354 4.924 4.570 0.000 0.000 0.410 26 c C 1.697 175.779 174.090 -0.014 0.000 1.372 26 c CA -0.456 55.874 56.329 0.002 0.000 1.707 26 c CB 0.001 42.539 42.510 0.047 0.000 2.501 26 c HN 0.455 nan 8.230 nan 0.000 0.598 27 K N 1.238 121.622 120.400 -0.027 0.000 2.116 27 K HA 0.016 4.337 4.320 0.000 0.000 0.203 27 K C 0.650 177.219 176.600 -0.052 0.000 1.052 27 K CA 1.358 57.628 56.287 -0.029 0.000 0.952 27 K CB -0.025 32.459 32.500 -0.027 0.000 0.729 27 K HN 0.704 nan 8.250 nan 0.000 0.446 28 Q N -1.595 118.154 119.800 -0.086 0.000 2.394 28 Q HA 0.495 4.836 4.340 0.000 0.000 0.273 28 Q C -1.576 174.300 176.000 -0.206 0.000 1.089 28 Q CA -0.553 55.154 55.803 -0.159 0.000 0.812 28 Q CB 2.009 30.660 28.738 -0.145 0.000 1.353 28 Q HN 0.035 nan 8.270 nan 0.000 0.438 29 F N 0.226 119.804 119.950 -0.620 0.000 2.529 29 F HA 0.638 5.166 4.527 0.001 0.000 0.320 29 F C -0.844 174.563 175.800 -0.655 0.000 1.118 29 F CA -0.296 57.302 58.000 -0.670 0.000 0.915 29 F CB 1.907 40.410 39.000 -0.829 0.000 1.161 29 F HN 0.375 nan 8.300 nan 0.000 0.445 30 T N 5.343 119.303 114.554 -0.991 0.000 2.797 30 T HA 0.561 4.912 4.350 0.000 0.000 0.279 30 T C -1.028 173.235 174.700 -0.728 0.000 0.991 30 T CA -0.554 61.152 62.100 -0.657 0.000 0.979 30 T CB 1.561 70.145 68.868 -0.472 0.000 0.943 30 T HN 0.311 nan 8.240 nan 0.000 0.444 31 V N 4.714 124.318 119.914 -0.518 0.000 2.384 31 V HA 0.391 4.511 4.120 0.000 0.000 0.287 31 V C -0.210 175.626 176.094 -0.430 0.000 1.020 31 V CA -1.027 60.906 62.300 -0.611 0.000 0.850 31 V CB 1.324 32.468 31.823 -1.132 0.000 0.987 31 V HN 0.770 nan 8.190 nan 0.000 0.436 32 N N 4.595 123.082 118.700 -0.355 0.000 2.485 32 N HA 0.391 5.131 4.740 0.000 0.000 0.243 32 N C -0.816 174.592 175.510 -0.171 0.000 0.987 32 N CA -0.386 52.532 53.050 -0.219 0.000 0.940 32 N CB 2.073 40.455 38.487 -0.176 0.000 1.122 32 N HN 0.520 nan 8.380 nan 0.000 0.509 33 L N 2.311 123.474 121.223 -0.101 0.000 2.289 33 L HA 0.504 4.844 4.340 0.000 0.000 0.285 33 L C 0.154 177.068 176.870 0.073 0.000 1.049 33 L CA -0.092 54.752 54.840 0.006 0.000 0.804 33 L CB 0.991 43.108 42.059 0.098 0.000 1.195 33 L HN 0.540 nan 8.230 nan 0.000 0.428 34 S N 2.673 118.440 115.700 0.112 0.000 2.661 34 S HA 0.562 5.033 4.470 0.000 0.000 0.285 34 S C -0.997 173.740 174.600 0.229 0.000 1.138 34 S CA -0.696 57.593 58.200 0.147 0.000 0.855 34 S CB 1.514 64.770 63.200 0.094 0.000 1.136 34 S HN 0.762 nan 8.310 nan 0.000 0.484 35 H N 1.939 121.091 119.070 0.136 0.000 2.761 35 H HA 0.506 5.063 4.556 0.001 0.000 0.263 35 H C -2.999 172.400 175.328 0.118 0.000 1.292 35 H CA -1.829 54.320 56.048 0.170 0.000 1.540 35 H CB 1.202 31.076 29.762 0.188 0.000 1.569 35 H HN 0.503 nan 8.280 nan 0.000 0.510 36 P HA 0.364 nan 4.420 nan 0.000 0.275 36 P C 0.452 177.928 177.300 0.293 0.000 1.266 36 P CA 0.651 63.881 63.100 0.216 0.000 0.793 36 P CB 1.230 33.005 31.700 0.125 0.000 1.074 37 G N 0.611 109.519 108.800 0.180 0.000 2.660 37 G HA2 -0.196 3.764 3.960 0.000 0.000 0.247 37 G HA3 -0.196 3.764 3.960 0.000 0.000 0.247 37 G C 0.012 174.981 174.900 0.115 0.000 1.328 37 G CA 0.106 45.304 45.100 0.163 0.000 0.884 37 G HN 0.578 nan 8.290 nan 0.000 0.531 38 N N -0.843 117.908 118.700 0.085 0.000 2.166 38 N HA 0.291 5.031 4.740 0.000 0.000 0.213 38 N C 0.457 175.963 175.510 -0.006 0.000 1.222 38 N CA -0.319 52.748 53.050 0.028 0.000 0.900 38 N CB 0.799 39.305 38.487 0.031 0.000 1.055 38 N HN 0.411 nan 8.380 nan 0.000 0.515 39 L N 2.672 123.894 121.223 -0.002 0.000 2.312 39 L HA 0.446 4.786 4.340 0.000 0.000 0.281 39 L C -2.045 174.758 176.870 -0.112 0.000 1.070 39 L CA -1.897 52.930 54.840 -0.022 0.000 0.805 39 L CB 0.755 42.839 42.059 0.041 0.000 1.174 39 L HN -0.118 nan 8.230 nan 0.000 0.434 40 P HA 0.056 nan 4.420 nan 0.000 0.274 40 P C -0.007 177.250 177.300 -0.072 0.000 1.256 40 P CA -0.565 62.485 63.100 -0.083 0.000 0.795 40 P CB 1.013 32.689 31.700 -0.040 0.000 1.038 41 K N 1.065 121.430 120.400 -0.060 0.000 2.152 41 K HA -0.172 4.148 4.320 0.000 0.000 0.206 41 K C 1.587 178.195 176.600 0.013 0.000 1.048 41 K CA 1.715 57.989 56.287 -0.021 0.000 0.933 41 K CB -0.282 32.215 32.500 -0.005 0.000 0.721 41 K HN 0.464 nan 8.250 nan 0.000 0.447 42 N N -0.104 118.602 118.700 0.010 0.000 2.463 42 N HA -0.082 4.658 4.740 0.000 0.000 0.181 42 N C 1.355 176.895 175.510 0.049 0.000 1.078 42 N CA 0.700 53.768 53.050 0.031 0.000 0.902 42 N CB 0.198 38.693 38.487 0.014 0.000 0.970 42 N HN 0.034 nan 8.380 nan 0.000 0.451 43 V N -0.093 119.843 119.914 0.037 0.000 2.581 43 V HA 0.190 4.310 4.120 0.000 0.000 0.240 43 V C 1.034 177.174 176.094 0.077 0.000 1.054 43 V CA 0.958 63.288 62.300 0.049 0.000 1.076 43 V CB -0.187 31.654 31.823 0.030 0.000 0.748 43 V HN 0.289 nan 8.190 nan 0.000 0.474 44 M N 0.700 120.333 119.600 0.056 0.000 4.145 44 M HA 0.500 4.981 4.480 0.000 0.000 0.493 44 M C 0.113 176.360 176.300 -0.089 0.000 1.957 44 M CA -0.330 55.005 55.300 0.057 0.000 0.584 44 M CB 0.322 32.973 32.600 0.087 0.000 1.446 44 M HN 0.154 nan 8.290 nan 0.000 0.557 45 G N 0.690 109.463 108.800 -0.044 0.000 2.442 45 G HA2 0.440 4.400 3.960 0.000 0.000 0.249 45 G HA3 0.440 4.400 3.960 0.000 0.000 0.249 45 G C -0.823 174.010 174.900 -0.112 0.000 1.263 45 G CA -0.065 45.020 45.100 -0.026 0.000 0.846 45 G HN 0.602 nan 8.290 nan 0.000 0.555 46 H N 0.550 119.790 119.070 0.283 0.000 2.690 46 H HA 0.393 4.949 4.556 0.001 0.000 0.368 46 H C -0.151 175.343 175.328 0.276 0.000 1.150 46 H CA -0.776 55.416 56.048 0.239 0.000 1.174 46 H CB 2.402 32.289 29.762 0.208 0.000 1.684 46 H HN 0.700 nan 8.280 nan 0.000 0.538 47 N N 0.132 119.092 118.700 0.435 0.000 2.577 47 N HA 0.253 4.993 4.740 0.000 0.000 0.285 47 N C -1.587 174.240 175.510 0.529 0.000 1.309 47 N CA -0.964 52.335 53.050 0.416 0.000 0.798 47 N CB 1.732 40.405 38.487 0.310 0.000 1.463 47 N HN 0.617 nan 8.380 nan 0.000 0.518 48 W N 0.748 122.192 121.300 0.241 0.000 2.538 48 W HA 0.695 5.355 4.660 -0.000 0.000 0.322 48 W C -1.871 174.666 176.519 0.030 0.000 1.028 48 W CA -0.521 56.910 57.345 0.144 0.000 1.228 48 W CB 1.179 30.651 29.460 0.019 0.000 1.356 48 W HN 0.370 nan 8.180 nan 0.000 0.452 49 V N 7.355 126.882 119.914 -0.646 0.000 2.656 49 V HA 0.514 4.634 4.120 0.000 0.000 0.307 49 V C -1.097 174.186 176.094 -1.352 0.000 1.051 49 V CA -1.066 60.755 62.300 -0.799 0.000 0.893 49 V CB 1.518 32.840 31.823 -0.835 0.000 0.999 49 V HN 0.407 nan 8.190 nan 0.000 0.426 50 L N 4.446 125.160 121.223 -0.847 0.000 2.341 50 L HA 0.929 5.269 4.340 0.000 0.000 0.278 50 L C -0.016 176.701 176.870 -0.255 0.000 1.005 50 L CA 0.486 54.946 54.840 -0.633 0.000 0.818 50 L CB 1.806 43.548 42.059 -0.529 0.000 1.259 50 L HN 0.967 nan 8.230 nan 0.000 0.418 51 S N 1.089 116.781 115.700 -0.014 0.000 2.671 51 S HA 0.689 5.160 4.470 0.000 0.000 0.277 51 S C -0.326 174.426 174.600 0.252 0.000 1.165 51 S CA -0.177 58.118 58.200 0.158 0.000 0.822 51 S CB 0.914 64.258 63.200 0.240 0.000 1.150 51 S HN 0.904 nan 8.310 nan 0.000 0.479 52 T N -0.939 113.721 114.554 0.176 0.000 2.855 52 T HA 0.476 4.826 4.350 0.000 0.000 0.322 52 T C 1.677 176.365 174.700 -0.021 0.000 1.088 52 T CA -0.097 61.979 62.100 -0.040 0.000 1.104 52 T CB 0.099 68.894 68.868 -0.121 0.000 0.996 52 T HN 1.404 nan 8.240 nan 0.000 0.549 53 A N 1.953 124.710 122.820 -0.105 0.000 1.940 53 A HA 0.119 4.439 4.320 0.000 0.000 0.219 53 A C 2.690 180.224 177.584 -0.083 0.000 1.176 53 A CA 1.904 53.896 52.037 -0.076 0.000 0.631 53 A CB -1.522 17.420 19.000 -0.095 0.000 0.814 53 A HN 1.295 nan 8.150 nan 0.000 0.446 54 A N -0.424 122.343 122.820 -0.088 0.000 1.933 54 A HA -0.157 4.163 4.320 0.000 0.000 0.218 54 A C 1.700 179.245 177.584 -0.064 0.000 1.175 54 A CA 1.822 53.814 52.037 -0.074 0.000 0.628 54 A CB -0.418 18.541 19.000 -0.069 0.000 0.814 54 A HN 0.433 nan 8.150 nan 0.000 0.444 55 D N -1.135 119.240 120.400 -0.042 0.000 2.347 55 D HA -0.014 4.626 4.640 0.000 0.000 0.213 55 D C 1.744 178.011 176.300 -0.055 0.000 0.985 55 D CA 0.651 54.637 54.000 -0.023 0.000 0.879 55 D CB -0.128 40.688 40.800 0.025 0.000 0.919 55 D HN 0.579 nan 8.370 nan 0.000 0.526 56 M N 0.310 119.839 119.600 -0.118 0.000 2.108 56 M HA -0.257 4.223 4.480 0.000 0.000 0.261 56 M C 2.123 178.167 176.300 -0.427 0.000 1.066 56 M CA 1.584 56.659 55.300 -0.376 0.000 1.107 56 M CB 0.052 32.350 32.600 -0.503 0.000 1.356 56 M HN -0.120 nan 8.290 nan 0.000 0.406 57 Q N -0.360 119.280 119.800 -0.266 0.000 2.030 57 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 57 Q C 1.964 177.873 176.000 -0.152 0.000 0.986 57 Q CA 2.064 57.742 55.803 -0.208 0.000 0.843 57 Q CB -0.501 28.153 28.738 -0.141 0.000 0.904 57 Q HN 0.722 nan 8.270 nan 0.000 0.420 58 G N -0.046 108.691 108.800 -0.104 0.000 2.440 58 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 58 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 58 G C 1.442 176.318 174.900 -0.040 0.000 1.154 58 G CA 1.034 46.099 45.100 -0.059 0.000 0.767 58 G HN 0.310 nan 8.290 nan 0.000 0.552 59 V N 0.421 120.315 119.914 -0.032 0.000 2.287 59 V HA -0.188 3.932 4.120 0.000 0.000 0.248 59 V C 3.032 179.142 176.094 0.027 0.000 1.053 59 V CA 1.615 63.939 62.300 0.040 0.000 1.027 59 V CB -0.470 31.462 31.823 0.181 0.000 0.646 59 V HN 0.253 nan 8.190 nan 0.000 0.447 60 V N -0.246 119.621 119.914 -0.078 0.000 2.295 60 V HA -0.265 3.855 4.120 0.000 0.000 0.246 60 V C 2.563 178.632 176.094 -0.042 0.000 1.049 60 V CA 2.658 64.910 62.300 -0.080 0.000 1.024 60 V CB -0.928 30.762 31.823 -0.222 0.000 0.648 60 V HN 0.624 nan 8.190 nan 0.000 0.447 61 T N -0.323 114.199 114.554 -0.055 0.000 2.674 61 T HA -0.187 4.163 4.350 0.000 0.000 0.265 61 T C 1.652 176.352 174.700 -0.001 0.000 1.039 61 T CA 1.738 63.819 62.100 -0.032 0.000 1.150 61 T CB -0.404 68.441 68.868 -0.039 0.000 0.864 61 T HN 0.452 nan 8.240 nan 0.000 0.427 62 D N 0.792 121.194 120.400 0.003 0.000 2.178 62 D HA -0.003 4.637 4.640 0.000 0.000 0.201 62 D C 2.306 178.630 176.300 0.040 0.000 0.980 62 D CA 1.040 55.050 54.000 0.018 0.000 0.842 62 D CB -0.769 40.039 40.800 0.012 0.000 0.948 62 D HN 0.475 nan 8.370 nan 0.000 0.472 63 G N 0.761 109.595 108.800 0.057 0.000 2.421 63 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 63 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 63 G C 1.556 176.565 174.900 0.181 0.000 1.171 63 G CA 0.630 45.795 45.100 0.107 0.000 0.775 63 G HN 0.190 nan 8.290 nan 0.000 0.543 64 M N 0.803 120.479 119.600 0.128 0.000 2.082 64 M HA -0.131 4.349 4.480 0.000 0.000 0.258 64 M C 2.799 179.192 176.300 0.156 0.000 1.069 64 M CA 1.952 57.343 55.300 0.150 0.000 1.102 64 M CB -0.159 32.461 32.600 0.033 0.000 1.336 64 M HN 0.314 nan 8.290 nan 0.000 0.404 65 A N -1.204 121.666 122.820 0.083 0.000 1.930 65 A HA -0.158 4.163 4.320 0.000 0.000 0.217 65 A C 2.149 179.759 177.584 0.044 0.000 1.175 65 A CA 2.008 54.077 52.037 0.053 0.000 0.627 65 A CB -0.943 18.075 19.000 0.029 0.000 0.815 65 A HN 0.606 nan 8.150 nan 0.000 0.443 66 S N -1.293 114.436 115.700 0.048 0.000 2.368 66 S HA 0.263 4.733 4.470 0.000 0.000 0.225 66 S C 1.217 175.795 174.600 -0.035 0.000 1.030 66 S CA 1.854 60.062 58.200 0.012 0.000 0.999 66 S CB -0.726 62.486 63.200 0.019 0.000 0.844 66 S HN 2.085 nan 8.310 nan 0.000 0.459 67 G N -0.136 108.644 108.800 -0.032 0.000 2.756 67 G HA2 -0.161 3.799 3.960 0.000 0.000 0.678 67 G HA3 -0.161 3.799 3.960 0.000 0.000 0.678 67 G C 0.079 174.568 174.900 -0.685 0.000 1.349 67 G CA -0.165 44.801 45.100 -0.224 0.000 0.847 67 G HN 0.824 nan 8.290 nan 0.000 0.548 68 L N -0.284 120.432 121.223 -0.846 0.000 2.042 68 L HA 0.062 4.402 4.340 0.000 0.000 0.210 68 L C 2.122 178.745 176.870 -0.411 0.000 1.076 68 L CA 3.133 57.457 54.840 -0.860 0.000 0.749 68 L CB -0.611 41.197 42.059 -0.419 0.000 0.893 68 L HN 0.598 nan 8.230 nan 0.000 0.432 69 D N -0.404 119.844 120.400 -0.254 0.000 2.348 69 D HA -0.077 4.563 4.640 0.000 0.000 0.216 69 D C 1.374 177.605 176.300 -0.115 0.000 0.970 69 D CA 0.895 54.809 54.000 -0.142 0.000 0.889 69 D CB 0.053 40.796 40.800 -0.093 0.000 0.912 69 D HN 0.405 nan 8.370 nan 0.000 0.524 70 K N 0.389 120.700 120.400 -0.148 0.000 2.514 70 K HA 0.052 4.372 4.320 0.000 0.000 0.207 70 K C -0.542 176.008 176.600 -0.083 0.000 1.035 70 K CA -0.160 56.073 56.287 -0.091 0.000 1.113 70 K CB 0.903 33.360 32.500 -0.072 0.000 0.846 70 K HN -0.215 nan 8.250 nan 0.000 0.491 71 D N 0.177 120.507 120.400 -0.117 0.000 2.837 71 D HA -0.221 4.419 4.640 0.000 0.000 0.230 71 D C -0.861 175.470 176.300 0.051 0.000 1.152 71 D CA 0.891 54.868 54.000 -0.038 0.000 0.736 71 D CB -1.391 39.438 40.800 0.049 0.000 1.084 71 D HN 0.344 nan 8.370 nan 0.000 0.429 72 Y N -2.860 117.436 120.300 -0.007 0.000 3.491 72 Y HA -0.281 4.269 4.550 0.001 0.000 0.215 72 Y C 0.417 176.312 175.900 -0.008 0.000 1.219 72 Y CA 0.653 58.747 58.100 -0.010 0.000 1.485 72 Y CB -1.552 36.899 38.460 -0.016 0.000 1.450 72 Y HN 0.350 nan 8.280 nan 0.000 0.603 73 L N -0.078 121.189 121.223 0.073 0.000 2.431 73 L HA 0.352 4.692 4.340 0.000 0.000 0.266 73 L C 0.191 177.054 176.870 -0.010 0.000 0.978 73 L CA -1.186 53.662 54.840 0.013 0.000 0.822 73 L CB 2.132 44.129 42.059 -0.103 0.000 1.310 73 L HN 0.007 nan 8.230 nan 0.000 0.409 74 K N 4.015 124.415 120.400 -0.000 0.000 2.436 74 K HA 0.191 4.511 4.320 0.000 0.000 0.282 74 K C -2.276 174.313 176.600 -0.018 0.000 1.044 74 K CA -1.186 55.099 56.287 -0.003 0.000 1.028 74 K CB 0.688 33.193 32.500 0.008 0.000 0.919 74 K HN 0.151 nan 8.250 nan 0.000 0.474 75 P HA -0.062 nan 4.420 nan 0.000 0.262 75 P C -0.989 176.315 177.300 0.006 0.000 1.182 75 P CA 0.493 63.590 63.100 -0.005 0.000 0.761 75 P CB 0.357 32.058 31.700 0.003 0.000 0.795 76 D N -0.798 119.612 120.400 0.017 0.000 3.059 76 D HA -0.181 4.460 4.640 0.000 0.000 0.220 76 D C -0.004 176.312 176.300 0.027 0.000 1.169 76 D CA 0.848 54.867 54.000 0.032 0.000 0.902 76 D CB -1.267 39.551 40.800 0.030 0.000 1.116 76 D HN 0.462 nan 8.370 nan 0.000 0.417 77 D N 0.671 121.079 120.400 0.013 0.000 2.479 77 D HA 0.034 4.674 4.640 0.000 0.000 0.257 77 D C 1.035 177.354 176.300 0.032 0.000 1.230 77 D CA 0.436 54.446 54.000 0.017 0.000 0.912 77 D CB 0.757 41.561 40.800 0.007 0.000 1.130 77 D HN 0.009 nan 8.370 nan 0.000 0.515 78 S N 3.927 119.646 115.700 0.032 0.000 2.402 78 S HA -0.221 4.249 4.470 0.000 0.000 0.233 78 S C 1.691 176.317 174.600 0.043 0.000 1.030 78 S CA 1.097 59.320 58.200 0.038 0.000 1.003 78 S CB 0.059 63.277 63.200 0.031 0.000 0.813 78 S HN 0.576 nan 8.310 nan 0.000 0.477 79 R N 0.504 121.030 120.500 0.044 0.000 2.240 79 R HA 0.107 4.448 4.340 0.000 0.000 0.203 79 R C -0.031 176.307 176.300 0.064 0.000 1.011 79 R CA 0.206 56.339 56.100 0.055 0.000 1.007 79 R CB -0.026 30.306 30.300 0.054 0.000 0.911 79 R HN 0.177 nan 8.270 nan 0.000 0.468 80 V N 2.079 122.027 119.914 0.056 0.000 2.427 80 V HA 0.050 4.170 4.120 0.000 0.000 0.268 80 V C 1.414 177.537 176.094 0.048 0.000 1.046 80 V CA 0.143 62.473 62.300 0.049 0.000 0.970 80 V CB 1.073 32.918 31.823 0.037 0.000 1.001 80 V HN 0.191 nan 8.190 nan 0.000 0.476 81 I N 3.503 124.066 120.570 -0.012 0.000 2.400 81 I HA 0.214 4.385 4.170 0.000 0.000 0.248 81 I C 1.091 177.167 176.117 -0.069 0.000 1.109 81 I CA 1.183 62.445 61.300 -0.064 0.000 1.425 81 I CB 0.102 38.002 38.000 -0.166 0.000 1.094 81 I HN 0.716 nan 8.210 nan 0.000 0.425 82 A N -0.110 122.675 122.820 -0.058 0.000 2.608 82 A HA 0.704 5.024 4.320 0.000 0.000 0.292 82 A C -1.434 176.256 177.584 0.177 0.000 1.066 82 A CA -0.451 51.614 52.037 0.046 0.000 0.676 82 A CB 1.011 20.019 19.000 0.013 0.000 1.277 82 A HN 0.479 nan 8.150 nan 0.000 0.413 83 H N -1.759 117.405 119.070 0.156 0.000 3.060 83 H HA 0.704 5.260 4.556 0.000 0.000 0.330 83 H C -0.352 175.101 175.328 0.209 0.000 1.305 83 H CA -0.159 55.997 56.048 0.180 0.000 1.209 83 H CB 0.674 30.477 29.762 0.068 0.000 1.913 83 H HN 0.955 nan 8.280 nan 0.000 0.534 84 T N -0.833 113.910 114.554 0.315 0.000 2.847 84 T HA 0.341 4.691 4.350 0.000 0.000 0.279 84 T C 0.302 175.186 174.700 0.305 0.000 0.984 84 T CA -0.869 61.364 62.100 0.221 0.000 0.988 84 T CB 1.016 70.026 68.868 0.237 0.000 1.040 84 T HN 0.909 nan 8.240 nan 0.000 0.528 85 K N 0.256 120.783 120.400 0.212 0.000 2.187 85 K HA 0.341 4.661 4.320 0.000 0.000 0.247 85 K C -0.308 176.417 176.600 0.209 0.000 1.019 85 K CA -0.933 55.476 56.287 0.204 0.000 0.893 85 K CB 0.144 32.724 32.500 0.134 0.000 1.025 85 K HN 0.434 nan 8.250 nan 0.000 0.500 86 L N 2.453 123.782 121.223 0.177 0.000 2.367 86 L HA 0.292 4.632 4.340 0.000 0.000 0.275 86 L C -0.326 176.639 176.870 0.159 0.000 1.129 86 L CA 0.050 55.000 54.840 0.183 0.000 0.839 86 L CB 0.334 42.480 42.059 0.145 0.000 1.133 86 L HN 0.693 nan 8.230 nan 0.000 0.453 87 I N 1.524 122.214 120.570 0.201 0.000 2.689 87 I HA 0.908 5.078 4.170 0.000 0.000 0.299 87 I C 0.105 176.320 176.117 0.164 0.000 1.059 87 I CA -0.604 60.801 61.300 0.175 0.000 1.055 87 I CB 1.994 40.118 38.000 0.206 0.000 1.243 87 I HN 0.598 nan 8.210 nan 0.000 0.425 88 G N 2.220 111.027 108.800 0.012 0.000 2.601 88 G HA2 0.514 4.474 3.960 0.000 0.000 0.317 88 G HA3 0.514 4.474 3.960 0.000 0.000 0.317 88 G C -0.423 174.197 174.900 -0.466 0.000 1.246 88 G CA -0.541 44.420 45.100 -0.231 0.000 1.012 88 G HN 0.967 nan 8.290 nan 0.000 0.494 89 S N -1.340 113.889 115.700 -0.786 0.000 2.558 89 S HA 0.368 4.838 4.470 0.000 0.000 0.291 89 S C 1.556 176.074 174.600 -0.136 0.000 1.306 89 S CA 0.889 58.791 58.200 -0.496 0.000 1.056 89 S CB 0.664 63.698 63.200 -0.277 0.000 0.836 89 S HN 2.551 nan 8.310 nan 0.000 0.504 90 G N 1.741 110.538 108.800 -0.005 0.000 2.212 90 G HA2 -0.255 3.705 3.960 0.000 0.000 0.266 90 G HA3 -0.255 3.705 3.960 0.000 0.000 0.266 90 G C -0.070 174.851 174.900 0.034 0.000 0.978 90 G CA 0.569 45.683 45.100 0.023 0.000 0.632 90 G HN 0.858 nan 8.290 nan 0.000 0.537 91 E N 0.331 120.555 120.200 0.040 0.000 2.280 91 E HA 0.628 4.979 4.350 0.000 0.000 0.261 91 E C 0.342 176.999 176.600 0.096 0.000 1.088 91 E CA -0.340 56.093 56.400 0.056 0.000 0.915 91 E CB 0.923 30.651 29.700 0.047 0.000 1.141 91 E HN 0.572 nan 8.360 nan 0.000 0.433 92 K N 0.516 120.963 120.400 0.078 0.000 2.533 92 K HA 0.616 4.936 4.320 0.000 0.000 0.272 92 K C -1.602 175.036 176.600 0.063 0.000 0.985 92 K CA -0.852 55.482 56.287 0.078 0.000 0.876 92 K CB 2.240 34.770 32.500 0.048 0.000 1.452 92 K HN 0.349 nan 8.250 nan 0.000 0.439 93 D N -0.447 119.987 120.400 0.056 0.000 2.623 93 D HA 0.462 5.102 4.640 0.000 0.000 0.241 93 D C -1.626 174.673 176.300 -0.002 0.000 1.241 93 D CA -0.207 53.815 54.000 0.038 0.000 0.788 93 D CB 2.675 43.519 40.800 0.074 0.000 1.413 93 D HN 0.575 nan 8.370 nan 0.000 0.429 94 S N 0.012 115.695 115.700 -0.028 0.000 2.570 94 S HA 0.771 5.241 4.470 0.000 0.000 0.286 94 S C -1.404 173.157 174.600 -0.064 0.000 1.099 94 S CA -0.734 57.418 58.200 -0.080 0.000 0.913 94 S CB 2.008 65.147 63.200 -0.102 0.000 1.085 94 S HN 0.388 nan 8.310 nan 0.000 0.480 95 V N 1.963 121.822 119.914 -0.092 0.000 2.760 95 V HA 0.742 4.862 4.120 0.000 0.000 0.309 95 V C -1.113 174.957 176.094 -0.039 0.000 1.077 95 V CA -0.075 62.207 62.300 -0.030 0.000 0.910 95 V CB 2.217 34.074 31.823 0.057 0.000 1.008 95 V HN 0.958 nan 8.190 nan 0.000 0.424 96 T N 7.350 121.897 114.554 -0.011 0.000 2.841 96 T HA 0.772 5.122 4.350 0.000 0.000 0.283 96 T C -0.913 173.839 174.700 0.086 0.000 1.000 96 T CA -0.151 61.912 62.100 -0.063 0.000 0.977 96 T CB 1.172 69.968 68.868 -0.120 0.000 0.979 96 T HN 0.719 nan 8.240 nan 0.000 0.446 97 F N -0.684 119.274 119.950 0.014 0.000 2.613 97 F HA 0.731 5.258 4.527 -0.000 0.000 0.314 97 F C -0.909 174.911 175.800 0.033 0.000 1.075 97 F CA -1.433 56.586 58.000 0.032 0.000 0.945 97 F CB 0.877 39.913 39.000 0.061 0.000 1.310 97 F HN 0.204 nan 8.300 nan 0.000 0.467 98 D N 1.640 122.169 120.400 0.214 0.000 2.351 98 D HA 0.201 4.841 4.640 0.000 0.000 0.251 98 D C 1.165 177.576 176.300 0.186 0.000 1.137 98 D CA -0.150 53.915 54.000 0.109 0.000 0.879 98 D CB 2.167 43.022 40.800 0.091 0.000 1.181 98 D HN 0.483 nan 8.370 nan 0.000 0.448 99 V N 2.285 122.233 119.914 0.058 0.000 2.759 99 V HA -0.213 3.907 4.120 0.000 0.000 0.256 99 V C 2.275 178.411 176.094 0.071 0.000 1.080 99 V CA 1.892 64.235 62.300 0.071 0.000 1.101 99 V CB -0.558 31.262 31.823 -0.005 0.000 0.698 99 V HN 0.619 nan 8.190 nan 0.000 0.477 100 S N -0.160 115.577 115.700 0.061 0.000 2.469 100 S HA -0.160 4.310 4.470 0.000 0.000 0.238 100 S C 1.725 176.358 174.600 0.055 0.000 0.998 100 S CA 0.904 59.134 58.200 0.050 0.000 0.957 100 S CB -0.416 62.810 63.200 0.043 0.000 0.764 100 S HN 0.637 nan 8.310 nan 0.000 0.514 101 K N 0.519 120.962 120.400 0.073 0.000 2.432 101 K HA 0.200 4.520 4.320 0.000 0.000 0.196 101 K C -0.054 176.532 176.600 -0.023 0.000 1.038 101 K CA 0.278 56.591 56.287 0.044 0.000 0.986 101 K CB -0.226 32.308 32.500 0.057 0.000 0.782 101 K HN 0.453 nan 8.250 nan 0.000 0.485 102 L N 1.731 122.914 121.223 -0.066 0.000 2.275 102 L HA 0.229 4.569 4.340 0.000 0.000 0.288 102 L C 0.220 177.128 176.870 0.063 0.000 1.046 102 L CA -0.491 54.236 54.840 -0.188 0.000 0.805 102 L CB 1.036 42.892 42.059 -0.340 0.000 1.193 102 L HN -0.135 nan 8.230 nan 0.000 0.426 103 K N 1.926 122.478 120.400 0.254 0.000 2.118 103 K HA 0.275 4.595 4.320 0.000 0.000 0.267 103 K C -0.495 176.225 176.600 0.198 0.000 0.991 103 K CA -0.914 55.495 56.287 0.203 0.000 0.916 103 K CB 1.276 33.892 32.500 0.192 0.000 1.041 103 K HN 0.425 nan 8.250 nan 0.000 0.455 104 E N 0.080 120.349 120.200 0.115 0.000 2.415 104 E HA 0.072 4.422 4.350 0.000 0.000 0.263 104 E C 1.022 177.663 176.600 0.070 0.000 0.995 104 E CA 1.097 57.548 56.400 0.086 0.000 0.915 104 E CB 0.240 29.973 29.700 0.056 0.000 0.951 104 E HN 0.823 nan 8.360 nan 0.000 0.449 105 G N 2.116 110.952 108.800 0.060 0.000 2.328 105 G HA2 -0.395 3.565 3.960 0.000 0.000 0.256 105 G HA3 -0.395 3.565 3.960 0.000 0.000 0.256 105 G C 0.527 175.421 174.900 -0.010 0.000 1.014 105 G CA 0.577 45.692 45.100 0.025 0.000 0.620 105 G HN 0.541 nan 8.290 nan 0.000 0.530 106 E N 0.557 120.746 120.200 -0.019 0.000 2.408 106 E HA 0.553 4.903 4.350 0.000 0.000 0.259 106 E C 0.207 176.625 176.600 -0.303 0.000 1.110 106 E CA 0.017 56.305 56.400 -0.187 0.000 0.929 106 E CB 0.477 30.024 29.700 -0.254 0.000 0.971 106 E HN 0.301 nan 8.360 nan 0.000 0.438 107 Q N 1.879 121.396 119.800 -0.472 0.000 2.333 107 Q HA 0.358 4.698 4.340 0.000 0.000 0.265 107 Q C -1.734 173.956 176.000 -0.516 0.000 0.989 107 Q CA -0.403 55.203 55.803 -0.329 0.000 0.842 107 Q CB 0.876 29.507 28.738 -0.178 0.000 1.262 107 Q HN 0.500 nan 8.270 nan 0.000 0.451 108 Y N 2.408 122.720 120.300 0.022 0.000 2.429 108 Y HA 0.620 5.170 4.550 0.000 0.000 0.342 108 Y C -0.144 175.785 175.900 0.047 0.000 1.004 108 Y CA -0.934 57.182 58.100 0.027 0.000 1.075 108 Y CB 1.534 40.005 38.460 0.018 0.000 1.214 108 Y HN 0.347 nan 8.280 nan 0.000 0.455 109 M N 4.416 124.135 119.600 0.199 0.000 2.393 109 M HA 0.369 4.849 4.480 0.000 0.000 0.316 109 M C -0.887 175.497 176.300 0.140 0.000 1.087 109 M CA -0.917 54.469 55.300 0.145 0.000 0.937 109 M CB 1.558 34.225 32.600 0.112 0.000 1.668 109 M HN 0.681 nan 8.290 nan 0.000 0.438 110 F N 2.089 121.994 119.950 -0.074 0.000 2.440 110 F HA 0.957 5.484 4.527 0.000 0.000 0.328 110 F C -1.046 174.666 175.800 -0.147 0.000 1.070 110 F CA -0.977 56.720 58.000 -0.506 0.000 1.011 110 F CB 1.020 39.571 39.000 -0.748 0.000 1.226 110 F HN 0.529 nan 8.300 nan 0.000 0.491 111 F N -0.069 119.737 119.950 -0.239 0.000 2.807 111 F HA 0.501 5.028 4.527 -0.000 0.000 0.316 111 F C -1.590 174.337 175.800 0.211 0.000 1.162 111 F CA -1.934 56.061 58.000 -0.008 0.000 0.910 111 F CB 0.362 39.309 39.000 -0.090 0.000 1.314 111 F HN 0.836 nan 8.300 nan 0.000 0.454 112 C N 1.944 121.562 119.300 0.530 0.000 2.307 112 C HA 0.797 5.258 4.460 0.000 0.000 0.340 112 C C 1.220 176.407 174.990 0.329 0.000 1.275 112 C CA 0.385 59.637 59.018 0.391 0.000 1.811 112 C CB -0.043 27.854 27.740 0.262 0.000 2.372 112 C HN 1.084 nan 8.230 nan 0.000 0.531 113 A N 4.634 127.619 122.820 0.276 0.000 2.278 113 A HA 0.537 4.857 4.320 0.000 0.000 0.212 113 A C 1.217 178.761 177.584 -0.067 0.000 1.213 113 A CA 0.620 52.779 52.037 0.203 0.000 0.840 113 A CB -0.518 18.639 19.000 0.261 0.000 0.866 113 A HN 1.413 nan 8.150 nan 0.000 0.489 114 A N 0.390 123.075 122.820 -0.225 0.000 2.498 114 A HA 0.508 4.828 4.320 0.000 0.000 0.239 114 A C 0.946 177.978 177.584 -0.921 0.000 1.068 114 A CA 0.168 51.706 52.037 -0.830 0.000 0.766 114 A CB -0.305 18.142 19.000 -0.921 0.000 1.003 114 A HN 1.557 nan 8.150 nan 0.000 0.497 115 A N 1.955 123.968 122.820 -1.345 0.000 2.572 115 A HA 0.452 4.772 4.320 0.000 0.000 0.256 115 A C 1.590 179.057 177.584 -0.194 0.000 1.041 115 A CA 1.188 52.868 52.037 -0.594 0.000 0.790 115 A CB -1.152 17.610 19.000 -0.397 0.000 0.947 115 A HN 2.749 nan 8.150 nan 0.000 0.518 116 A N 1.678 124.451 122.820 -0.078 0.000 3.829 116 A HA -0.252 4.068 4.320 0.000 0.000 0.264 116 A C 1.332 178.971 177.584 0.092 0.000 0.998 116 A CA 1.752 53.802 52.037 0.023 0.000 1.270 116 A CB -2.859 16.164 19.000 0.038 0.000 1.063 116 A HN 1.092 nan 8.150 nan 0.000 0.879 117 H N -0.885 118.124 119.070 -0.101 0.000 2.363 117 H HA 0.085 4.641 4.556 0.000 0.000 0.301 117 H C 2.687 177.970 175.328 -0.075 0.000 1.074 117 H CA 1.205 57.209 56.048 -0.074 0.000 1.354 117 H CB -0.003 29.734 29.762 -0.041 0.000 1.397 117 H HN 0.811 nan 8.280 nan 0.000 0.516 118 A N 1.389 124.252 122.820 0.072 0.000 1.933 118 A HA -0.097 4.223 4.320 0.000 0.000 0.218 118 A C 2.598 180.153 177.584 -0.049 0.000 1.175 118 A CA 1.311 53.350 52.037 0.003 0.000 0.628 118 A CB -0.716 18.250 19.000 -0.057 0.000 0.814 118 A HN 0.447 nan 8.150 nan 0.000 0.444 119 A N -0.165 122.625 122.820 -0.051 0.000 1.933 119 A HA 0.205 4.525 4.320 0.000 0.000 0.218 119 A C 2.208 179.761 177.584 -0.051 0.000 1.175 119 A CA 1.732 53.734 52.037 -0.057 0.000 0.628 119 A CB -0.799 18.171 19.000 -0.050 0.000 0.814 119 A HN 1.133 nan 8.150 nan 0.000 0.444 120 A N -1.952 120.838 122.820 -0.049 0.000 2.276 120 A HA 0.486 4.806 4.320 0.000 0.000 0.212 120 A C 1.315 178.858 177.584 -0.069 0.000 1.230 120 A CA 1.071 53.070 52.037 -0.064 0.000 0.844 120 A CB -1.098 17.849 19.000 -0.088 0.000 0.860 120 A HN 2.084 nan 8.150 nan 0.000 0.486 121 A N -2.138 120.648 122.820 -0.056 0.000 3.300 121 A HA -0.154 4.166 4.320 0.000 0.000 0.234 121 A C 0.543 178.108 177.584 -0.032 0.000 1.310 121 A CA 0.784 52.794 52.037 -0.045 0.000 1.123 121 A CB -2.645 16.333 19.000 -0.036 0.000 1.143 121 A HN 0.479 nan 8.150 nan 0.000 0.853 122 M N 0.602 120.166 119.600 -0.060 0.000 3.042 122 M HA 0.260 4.740 4.480 0.000 0.000 0.283 122 M C 0.459 176.862 176.300 0.173 0.000 1.473 122 M CA 1.150 56.403 55.300 -0.078 0.000 1.583 122 M CB -0.563 31.814 32.600 -0.372 0.000 1.221 122 M HN 0.544 nan 8.290 nan 0.000 0.518 123 K N 0.525 121.004 120.400 0.132 0.000 2.685 123 K HA 0.863 5.184 4.320 0.000 0.000 0.290 123 K C -1.029 175.264 176.600 -0.512 0.000 1.018 123 K CA -1.135 55.048 56.287 -0.172 0.000 0.860 123 K CB 1.430 33.870 32.500 -0.100 0.000 1.498 123 K HN 0.393 nan 8.250 nan 0.000 0.390 124 G N 0.101 108.260 108.800 -1.068 0.000 2.488 124 G HA2 0.499 4.459 3.960 0.000 0.000 0.301 124 G HA3 0.499 4.459 3.960 0.000 0.000 0.301 124 G C -1.275 173.358 174.900 -0.445 0.000 1.339 124 G CA -0.338 44.323 45.100 -0.731 0.000 0.803 124 G HN 0.860 nan 8.290 nan 0.000 0.482 125 T N -1.824 112.745 114.554 0.026 0.000 2.918 125 T HA 0.710 5.060 4.350 0.000 0.000 0.283 125 T C -0.360 174.569 174.700 0.382 0.000 1.001 125 T CA -0.584 61.613 62.100 0.162 0.000 1.041 125 T CB 1.868 70.809 68.868 0.121 0.000 1.028 125 T HN 0.983 nan 8.240 nan 0.000 0.511 126 L N 1.613 123.027 121.223 0.317 0.000 2.376 126 L HA 0.651 4.991 4.340 0.000 0.000 0.275 126 L C -1.045 175.934 176.870 0.182 0.000 0.987 126 L CA -0.250 54.746 54.840 0.261 0.000 0.828 126 L CB 1.921 44.145 42.059 0.275 0.000 1.249 126 L HN 0.955 nan 8.230 nan 0.000 0.409 127 T N 4.997 119.610 114.554 0.098 0.000 2.886 127 T HA 0.469 4.819 4.350 0.000 0.000 0.292 127 T C -0.277 174.434 174.700 0.019 0.000 1.012 127 T CA -0.576 61.577 62.100 0.087 0.000 0.982 127 T CB 1.643 70.561 68.868 0.083 0.000 1.018 127 T HN 0.406 nan 8.240 nan 0.000 0.451 128 L N 2.369 123.611 121.223 0.033 0.000 2.453 128 L HA 0.550 4.890 4.340 0.000 0.000 0.272 128 L C 0.734 177.612 176.870 0.014 0.000 1.182 128 L CA 0.207 55.050 54.840 0.005 0.000 0.858 128 L CB -0.093 41.983 42.059 0.028 0.000 1.120 128 L HN 0.892 nan 8.230 nan 0.000 0.474 129 K N 0.000 120.402 120.400 0.003 0.000 2.780 129 K HA 0.000 4.320 4.320 0.000 0.000 0.191 129 K CA 0.000 56.294 56.287 0.012 0.000 0.838 129 K CB 0.000 32.508 32.500 0.013 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543