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 1h4y_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFQLEMVTRE TVVIRLFGEL DHHAVEQIRA KISTAIFQGA VTTIIWNFER DATA SEQUENCE LSFMDSSGVG LVLGRMRELE AVAGRTILLN PSPTVRKVFQ FSGLGPWMMD DATA SEQUENCE ATEEEAIDRV RGIVN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.855 177.584 0.451 0.000 1.274 2 A CA 0.000 52.184 52.037 0.245 0.000 0.836 2 A CB 0.000 19.039 19.000 0.064 0.000 0.831 3 F N -1.503 118.587 119.950 0.232 0.000 2.645 3 F HA 0.835 5.368 4.527 0.010 0.000 0.310 3 F C -0.839 175.075 175.800 0.189 0.000 1.102 3 F CA -0.750 57.402 58.000 0.253 0.000 0.952 3 F CB 1.489 40.581 39.000 0.154 0.000 1.326 3 F HN 0.568 nan 8.300 nan 0.000 0.456 4 Q N 2.403 122.398 119.800 0.325 0.000 2.321 4 Q HA 0.659 5.003 4.340 0.007 0.000 0.270 4 Q C -1.544 174.578 176.000 0.205 0.000 1.032 4 Q CA -0.814 55.089 55.803 0.167 0.000 0.784 4 Q CB 3.122 31.967 28.738 0.179 0.000 1.264 4 Q HN 0.678 nan 8.270 nan 0.000 0.448 5 L N 1.945 123.264 121.223 0.160 0.000 2.296 5 L HA 0.568 4.912 4.340 0.007 0.000 0.286 5 L C -0.349 176.534 176.870 0.023 0.000 1.023 5 L CA -0.445 54.443 54.840 0.081 0.000 0.812 5 L CB 1.474 43.593 42.059 0.101 0.000 1.223 5 L HN 0.628 nan 8.230 nan 0.000 0.421 6 E N 3.882 124.072 120.200 -0.016 0.000 2.260 6 E HA 0.317 4.671 4.350 0.007 0.000 0.266 6 E C -1.093 175.483 176.600 -0.041 0.000 0.887 6 E CA -0.871 55.517 56.400 -0.020 0.000 0.777 6 E CB 1.442 31.136 29.700 -0.010 0.000 1.205 6 E HN 0.427 nan 8.360 nan 0.000 0.414 7 M N 4.607 124.185 119.600 -0.036 0.000 2.292 7 M HA 0.070 4.554 4.480 0.007 0.000 0.342 7 M C 0.728 177.008 176.300 -0.033 0.000 1.538 7 M CA 0.171 55.446 55.300 -0.042 0.000 1.163 7 M CB 0.715 33.294 32.600 -0.034 0.000 1.823 7 M HN 0.489 nan 8.290 nan 0.000 0.462 8 V N 2.731 122.623 119.914 -0.037 0.000 2.446 8 V HA -0.057 4.067 4.120 0.007 0.000 0.244 8 V C 1.206 177.285 176.094 -0.024 0.000 1.039 8 V CA 1.603 63.886 62.300 -0.027 0.000 1.045 8 V CB -0.130 31.677 31.823 -0.028 0.000 0.681 8 V HN 0.929 nan 8.190 nan 0.000 0.459 9 T N -3.694 110.844 114.554 -0.028 0.000 2.858 9 T HA 0.407 4.761 4.350 0.007 0.000 0.285 9 T C 0.685 175.369 174.700 -0.027 0.000 1.052 9 T CA -0.741 61.345 62.100 -0.023 0.000 1.009 9 T CB 1.795 70.650 68.868 -0.021 0.000 1.241 9 T HN -0.215 nan 8.240 nan 0.000 0.542 10 R N 1.045 121.532 120.500 -0.022 0.000 2.241 10 R HA -0.051 4.293 4.340 0.007 0.000 0.224 10 R C 1.655 177.937 176.300 -0.030 0.000 1.101 10 R CA 1.404 57.490 56.100 -0.023 0.000 0.995 10 R CB -0.312 29.979 30.300 -0.016 0.000 0.870 10 R HN 0.916 nan 8.270 nan 0.000 0.463 11 E N -1.960 118.221 120.200 -0.032 0.000 2.539 11 E HA 0.091 4.445 4.350 0.007 0.000 0.215 11 E C -0.390 176.181 176.600 -0.050 0.000 0.965 11 E CA -0.042 56.335 56.400 -0.038 0.000 1.019 11 E CB 0.568 30.252 29.700 -0.028 0.000 1.059 11 E HN -0.182 nan 8.360 nan 0.000 0.496 12 T N 1.661 116.184 114.554 -0.052 0.000 2.809 12 T HA 0.386 4.740 4.350 0.007 0.000 0.284 12 T C -1.189 173.462 174.700 -0.082 0.000 0.992 12 T CA -0.488 61.573 62.100 -0.064 0.000 0.957 12 T CB 2.361 71.200 68.868 -0.047 0.000 0.942 12 T HN 0.031 nan 8.240 nan 0.000 0.439 13 V N 4.757 124.598 119.914 -0.122 0.000 2.555 13 V HA 0.684 4.808 4.120 0.007 0.000 0.302 13 V C -0.649 175.335 176.094 -0.184 0.000 1.038 13 V CA -0.509 61.705 62.300 -0.144 0.000 0.887 13 V CB 1.759 33.476 31.823 -0.176 0.000 0.991 13 V HN 0.694 nan 8.190 nan 0.000 0.434 14 V N 7.929 127.756 119.914 -0.144 0.000 2.439 14 V HA 0.485 4.609 4.120 0.007 0.000 0.282 14 V C 0.022 176.008 176.094 -0.180 0.000 1.039 14 V CA -0.321 61.885 62.300 -0.157 0.000 0.913 14 V CB 1.525 33.297 31.823 -0.084 0.000 0.983 14 V HN 0.703 nan 8.190 nan 0.000 0.460 15 I N 6.092 126.498 120.570 -0.274 0.000 2.359 15 I HA 0.461 4.635 4.170 0.007 0.000 0.284 15 I C 0.223 176.263 176.117 -0.128 0.000 1.018 15 I CA -0.435 60.723 61.300 -0.236 0.000 1.173 15 I CB 0.902 38.562 38.000 -0.567 0.000 1.326 15 I HN 0.451 nan 8.210 nan 0.000 0.462 16 R N 6.876 127.369 120.500 -0.012 0.000 2.265 16 R HA 0.642 4.986 4.340 0.007 0.000 0.319 16 R C -0.921 175.347 176.300 -0.053 0.000 1.006 16 R CA -0.674 55.383 56.100 -0.072 0.000 0.880 16 R CB 1.595 31.930 30.300 0.059 0.000 1.077 16 R HN 0.522 nan 8.270 nan 0.000 0.454 17 L N 3.887 124.957 121.223 -0.253 0.000 2.334 17 L HA 0.577 4.921 4.340 0.007 0.000 0.276 17 L C -0.797 175.841 176.870 -0.388 0.000 1.014 17 L CA -0.730 54.064 54.840 -0.077 0.000 0.815 17 L CB 1.139 43.247 42.059 0.081 0.000 1.268 17 L HN 0.464 nan 8.230 nan 0.000 0.428 18 F N 0.679 120.721 119.950 0.154 0.000 2.539 18 F HA 0.632 5.163 4.527 0.008 0.000 0.318 18 F C 0.836 176.711 175.800 0.125 0.000 1.135 18 F CA 0.005 58.076 58.000 0.119 0.000 0.915 18 F CB 1.851 40.898 39.000 0.080 0.000 1.176 18 F HN 0.725 nan 8.300 nan 0.000 0.440 19 G N 3.008 111.956 108.800 0.247 0.000 2.609 19 G HA2 -0.211 3.753 3.960 0.007 0.000 0.288 19 G HA3 -0.211 3.753 3.960 0.007 0.000 0.288 19 G C -0.419 174.597 174.900 0.194 0.000 1.211 19 G CA -0.066 45.152 45.100 0.198 0.000 0.963 19 G HN 0.611 nan 8.290 nan 0.000 0.541 20 E N -0.432 119.885 120.200 0.196 0.000 2.367 20 E HA 0.621 4.975 4.350 0.007 0.000 0.273 20 E C -0.589 176.129 176.600 0.197 0.000 0.903 20 E CA -0.812 55.715 56.400 0.211 0.000 0.764 20 E CB 2.122 31.952 29.700 0.217 0.000 1.252 20 E HN 0.448 nan 8.360 nan 0.000 0.446 21 L N 2.793 124.124 121.223 0.181 0.000 2.312 21 L HA 0.302 4.646 4.340 0.007 0.000 0.281 21 L C 0.008 176.960 176.870 0.136 0.000 1.070 21 L CA -0.577 54.361 54.840 0.162 0.000 0.805 21 L CB 0.499 42.635 42.059 0.128 0.000 1.174 21 L HN 0.602 nan 8.230 nan 0.000 0.434 22 D N -0.452 120.018 120.400 0.116 0.000 2.494 22 D HA 0.100 4.744 4.640 0.007 0.000 0.259 22 D C 0.805 177.112 176.300 0.011 0.000 1.109 22 D CA -0.495 53.548 54.000 0.071 0.000 1.040 22 D CB 0.470 41.300 40.800 0.049 0.000 1.175 22 D HN 0.635 nan 8.370 nan 0.000 0.584 23 H N -1.906 117.139 119.070 -0.042 0.000 2.421 23 H HA -0.092 4.469 4.556 0.009 0.000 0.298 23 H C 1.350 176.631 175.328 -0.079 0.000 1.087 23 H CA 1.612 57.604 56.048 -0.093 0.000 1.330 23 H CB -0.396 29.270 29.762 -0.160 0.000 1.388 23 H HN 0.366 nan 8.280 nan 0.000 0.526 24 H N 0.517 119.319 119.070 -0.446 0.000 2.357 24 H HA 0.100 4.660 4.556 0.005 0.000 0.301 24 H C 2.486 177.802 175.328 -0.019 0.000 1.082 24 H CA 1.330 57.256 56.048 -0.203 0.000 1.342 24 H CB -0.382 29.261 29.762 -0.199 0.000 1.389 24 H HN 0.625 nan 8.280 nan 0.000 0.511 25 A N 0.772 123.677 122.820 0.142 0.000 1.898 25 A HA -0.072 4.252 4.320 0.007 0.000 0.216 25 A C 2.827 180.380 177.584 -0.053 0.000 1.181 25 A CA 1.260 53.382 52.037 0.141 0.000 0.620 25 A CB -0.791 18.357 19.000 0.247 0.000 0.819 25 A HN 0.190 nan 8.150 nan 0.000 0.442 26 V N 0.289 120.204 119.914 0.001 0.000 2.332 26 V HA -0.256 3.868 4.120 0.007 0.000 0.248 26 V C 2.656 178.748 176.094 -0.004 0.000 1.055 26 V CA 2.512 64.810 62.300 -0.004 0.000 1.038 26 V CB -0.650 31.195 31.823 0.035 0.000 0.651 26 V HN 0.750 nan 8.190 nan 0.000 0.450 27 E N 0.210 120.430 120.200 0.033 0.000 2.106 27 E HA -0.215 4.139 4.350 0.007 0.000 0.192 27 E C 2.192 178.810 176.600 0.031 0.000 0.984 27 E CA 1.476 57.906 56.400 0.050 0.000 0.806 27 E CB -0.297 29.459 29.700 0.094 0.000 0.750 27 E HN 0.658 nan 8.360 nan 0.000 0.458 28 Q N -0.201 119.614 119.800 0.025 0.000 2.084 28 Q HA -0.102 4.242 4.340 0.007 0.000 0.202 28 Q C 2.345 178.298 176.000 -0.078 0.000 0.978 28 Q CA 1.648 57.467 55.803 0.028 0.000 0.844 28 Q CB -0.145 28.678 28.738 0.142 0.000 0.898 28 Q HN 0.393 nan 8.270 nan 0.000 0.426 29 I N 0.231 120.655 120.570 -0.243 0.000 2.202 29 I HA -0.288 3.886 4.170 0.007 0.000 0.242 29 I C 2.650 178.715 176.117 -0.085 0.000 1.091 29 I CA 1.099 62.245 61.300 -0.257 0.000 1.368 29 I CB -0.279 37.533 38.000 -0.313 0.000 1.058 29 I HN 0.154 nan 8.210 nan 0.000 0.410 30 R N 1.321 121.806 120.500 -0.025 0.000 2.083 30 R HA -0.204 4.140 4.340 0.007 0.000 0.237 30 R C 2.364 178.677 176.300 0.022 0.000 1.137 30 R CA 1.785 57.898 56.100 0.023 0.000 0.951 30 R CB -0.301 30.024 30.300 0.041 0.000 0.851 30 R HN 0.352 nan 8.270 nan 0.000 0.434 31 A N 1.192 124.027 122.820 0.024 0.000 1.858 31 A HA -0.176 4.148 4.320 0.007 0.000 0.216 31 A C 2.045 179.646 177.584 0.028 0.000 1.190 31 A CA 1.755 53.815 52.037 0.039 0.000 0.617 31 A CB -0.402 18.626 19.000 0.046 0.000 0.827 31 A HN 0.374 nan 8.150 nan 0.000 0.443 32 K N -0.712 119.694 120.400 0.011 0.000 2.057 32 K HA -0.025 4.299 4.320 0.007 0.000 0.206 32 K C 1.786 178.370 176.600 -0.026 0.000 1.050 32 K CA 1.242 57.532 56.287 0.005 0.000 0.935 32 K CB -0.211 32.300 32.500 0.019 0.000 0.715 32 K HN 0.386 nan 8.250 nan 0.000 0.439 33 I N 1.281 121.817 120.570 -0.057 0.000 2.406 33 I HA -0.174 4.000 4.170 0.007 0.000 0.249 33 I C 2.568 178.623 176.117 -0.103 0.000 1.122 33 I CA 1.253 62.492 61.300 -0.102 0.000 1.431 33 I CB -1.282 36.627 38.000 -0.151 0.000 1.087 33 I HN 0.153 nan 8.210 nan 0.000 0.424 34 S N 0.321 115.988 115.700 -0.055 0.000 2.370 34 S HA -0.194 4.280 4.470 0.007 0.000 0.226 34 S C 2.016 176.607 174.600 -0.014 0.000 1.033 34 S CA 1.974 60.140 58.200 -0.057 0.000 1.011 34 S CB -1.110 62.152 63.200 0.104 0.000 0.852 34 S HN 0.398 nan 8.310 nan 0.000 0.457 35 T N 2.743 117.324 114.554 0.046 0.000 2.746 35 T HA 0.082 4.436 4.350 0.007 0.000 0.267 35 T C 2.242 176.952 174.700 0.017 0.000 1.039 35 T CA 1.409 63.554 62.100 0.075 0.000 1.142 35 T CB -0.899 68.003 68.868 0.057 0.000 0.866 35 T HN 0.649 nan 8.240 nan 0.000 0.444 36 A N 0.945 123.744 122.820 -0.035 0.000 1.978 36 A HA -0.049 4.275 4.320 0.007 0.000 0.220 36 A C 2.257 179.782 177.584 -0.097 0.000 1.170 36 A CA 1.262 53.264 52.037 -0.058 0.000 0.636 36 A CB -0.752 18.204 19.000 -0.074 0.000 0.810 36 A HN 0.549 nan 8.150 nan 0.000 0.448 37 I N -2.158 118.294 120.570 -0.196 0.000 2.233 37 I HA -0.159 4.015 4.170 0.007 0.000 0.243 37 I C 2.044 178.017 176.117 -0.241 0.000 1.093 37 I CA 1.115 62.232 61.300 -0.305 0.000 1.380 37 I CB -0.310 37.350 38.000 -0.566 0.000 1.067 37 I HN 0.266 nan 8.210 nan 0.000 0.413 38 F N 0.161 120.109 119.950 -0.002 0.000 2.367 38 F HA -0.064 4.468 4.527 0.007 0.000 0.298 38 F C 1.836 177.636 175.800 0.000 0.000 1.094 38 F CA 0.661 58.661 58.000 0.001 0.000 1.409 38 F CB -0.257 38.745 39.000 0.003 0.000 1.064 38 F HN 0.107 nan 8.300 nan 0.000 0.528 39 Q N 0.216 120.106 119.800 0.150 0.000 2.366 39 Q HA 0.459 4.803 4.340 0.007 0.000 0.356 39 Q C -0.317 175.712 176.000 0.048 0.000 0.866 39 Q CA -0.140 55.719 55.803 0.094 0.000 1.109 39 Q CB 0.557 29.350 28.738 0.091 0.000 1.361 39 Q HN 0.284 nan 8.270 nan 0.000 0.404 40 G N -0.919 107.900 108.800 0.032 0.000 2.664 40 G HA2 0.623 4.587 3.960 0.007 0.000 0.303 40 G HA3 0.623 4.587 3.960 0.007 0.000 0.303 40 G C -1.070 173.828 174.900 -0.004 0.000 1.243 40 G CA -0.146 44.957 45.100 0.004 0.000 0.826 40 G HN 0.352 nan 8.290 nan 0.000 0.498 41 A N -0.674 122.133 122.820 -0.021 0.000 2.635 41 A HA 0.610 4.934 4.320 0.007 0.000 0.279 41 A C 0.240 177.799 177.584 -0.042 0.000 1.122 41 A CA 0.061 52.084 52.037 -0.022 0.000 0.965 41 A CB 0.266 19.258 19.000 -0.014 0.000 1.221 41 A HN 0.964 nan 8.150 nan 0.000 0.566 42 V N 2.188 122.063 119.914 -0.065 0.000 2.493 42 V HA 0.170 4.294 4.120 0.007 0.000 0.292 42 V C 1.545 177.586 176.094 -0.087 0.000 1.016 42 V CA 1.720 63.969 62.300 -0.085 0.000 1.097 42 V CB 0.703 32.456 31.823 -0.116 0.000 0.947 42 V HN 0.668 nan 8.190 nan 0.000 0.479 43 T N -0.243 114.271 114.554 -0.067 0.000 3.058 43 T HA 0.208 4.562 4.350 0.007 0.000 0.278 43 T C 0.364 175.040 174.700 -0.040 0.000 0.974 43 T CA -0.050 62.019 62.100 -0.051 0.000 0.893 43 T CB 0.370 69.221 68.868 -0.028 0.000 1.138 43 T HN 0.558 nan 8.240 nan 0.000 0.529 44 T N 2.235 116.756 114.554 -0.056 0.000 2.991 44 T HA 0.622 4.976 4.350 0.007 0.000 0.303 44 T C -1.034 173.609 174.700 -0.096 0.000 1.015 44 T CA -0.529 61.544 62.100 -0.046 0.000 1.007 44 T CB 1.648 70.496 68.868 -0.033 0.000 1.034 44 T HN 0.259 nan 8.240 nan 0.000 0.446 45 I N 3.608 124.115 120.570 -0.105 0.000 2.389 45 I HA 0.482 4.656 4.170 0.007 0.000 0.288 45 I C -0.446 175.563 176.117 -0.180 0.000 0.999 45 I CA -0.852 60.299 61.300 -0.248 0.000 1.129 45 I CB 1.649 39.400 38.000 -0.416 0.000 1.288 45 I HN 0.483 nan 8.210 nan 0.000 0.444 46 I N 5.533 125.975 120.570 -0.213 0.000 2.330 46 I HA 0.189 4.363 4.170 0.007 0.000 0.286 46 I C -1.026 174.993 176.117 -0.164 0.000 1.025 46 I CA -0.395 60.851 61.300 -0.091 0.000 1.197 46 I CB 0.629 38.596 38.000 -0.055 0.000 1.358 46 I HN 0.501 nan 8.210 nan 0.000 0.467 47 W N 5.664 126.866 121.300 -0.163 0.000 2.387 47 W HA 0.236 4.897 4.660 0.002 0.000 0.310 47 W C 0.614 176.844 176.519 -0.482 0.000 1.181 47 W CA -0.390 56.721 57.345 -0.390 0.000 1.333 47 W CB 0.281 29.458 29.460 -0.472 0.000 1.286 47 W HN 0.390 nan 8.180 nan 0.000 0.455 48 N N 3.561 122.119 118.700 -0.238 0.000 2.469 48 N HA 0.144 4.888 4.740 0.007 0.000 0.239 48 N C -0.247 175.101 175.510 -0.270 0.000 1.053 48 N CA -0.351 52.595 53.050 -0.174 0.000 0.937 48 N CB 0.182 38.606 38.487 -0.104 0.000 1.163 48 N HN 0.308 nan 8.380 nan 0.000 0.509 49 F N 1.123 121.119 119.950 0.076 0.000 2.732 49 F HA 0.131 4.661 4.527 0.004 0.000 0.303 49 F C 1.914 177.707 175.800 -0.011 0.000 1.110 49 F CA -0.249 57.781 58.000 0.051 0.000 1.355 49 F CB 0.331 39.410 39.000 0.131 0.000 1.081 49 F HN 0.476 nan 8.300 nan 0.000 0.565 50 E N 1.143 121.389 120.200 0.077 0.000 2.108 50 E HA -0.234 4.120 4.350 0.007 0.000 0.203 50 E C 1.819 178.430 176.600 0.019 0.000 1.022 50 E CA 1.597 58.023 56.400 0.044 0.000 0.823 50 E CB 0.099 29.802 29.700 0.005 0.000 0.744 50 E HN 0.051 nan 8.360 nan 0.000 0.456 51 R N -0.247 120.203 120.500 -0.082 0.000 2.359 51 R HA 0.175 4.519 4.340 0.007 0.000 0.231 51 R C -0.193 176.113 176.300 0.010 0.000 0.913 51 R CA -0.279 55.791 56.100 -0.051 0.000 1.075 51 R CB -0.387 29.832 30.300 -0.135 0.000 1.087 51 R HN 0.180 nan 8.270 nan 0.000 0.515 52 L N 1.769 123.026 121.223 0.056 0.000 2.319 52 L HA 0.059 4.403 4.340 0.007 0.000 0.280 52 L C 1.163 178.096 176.870 0.105 0.000 1.099 52 L CA 0.394 55.307 54.840 0.122 0.000 0.828 52 L CB 1.378 43.575 42.059 0.231 0.000 1.150 52 L HN 0.049 nan 8.230 nan 0.000 0.442 53 S N 4.179 119.954 115.700 0.126 0.000 2.486 53 S HA 0.187 4.661 4.470 0.007 0.000 0.220 53 S C 0.134 174.838 174.600 0.174 0.000 1.011 53 S CA -0.111 58.163 58.200 0.124 0.000 0.921 53 S CB -0.083 63.188 63.200 0.119 0.000 0.785 53 S HN 0.460 nan 8.310 nan 0.000 0.517 54 F N 0.919 120.858 119.950 -0.018 0.000 2.596 54 F HA 0.713 5.242 4.527 0.003 0.000 0.311 54 F C -1.250 174.499 175.800 -0.086 0.000 1.116 54 F CA -1.290 56.675 58.000 -0.059 0.000 0.957 54 F CB 1.989 40.968 39.000 -0.036 0.000 1.250 54 F HN 0.064 nan 8.300 nan 0.000 0.444 55 M N 6.031 125.065 119.600 -0.943 0.000 2.393 55 M HA 0.418 4.902 4.480 0.007 0.000 0.299 55 M C -1.965 173.720 176.300 -1.025 0.000 1.103 55 M CA -0.330 54.478 55.300 -0.820 0.000 0.910 55 M CB 1.672 33.854 32.600 -0.698 0.000 1.659 55 M HN 0.774 nan 8.290 nan 0.000 0.445 56 D N 1.566 121.570 120.400 -0.660 0.000 2.689 56 D HA 0.425 5.069 4.640 0.007 0.000 0.255 56 D C 0.662 176.816 176.300 -0.243 0.000 1.113 56 D CA -0.157 53.587 54.000 -0.426 0.000 1.115 56 D CB 0.566 41.258 40.800 -0.181 0.000 1.334 56 D HN 0.566 nan 8.370 nan 0.000 0.621 57 S N -0.690 114.927 115.700 -0.138 0.000 2.419 57 S HA -0.236 4.238 4.470 0.007 0.000 0.235 57 S C 1.857 176.414 174.600 -0.073 0.000 1.019 57 S CA 1.553 59.700 58.200 -0.088 0.000 0.982 57 S CB -1.103 62.071 63.200 -0.042 0.000 0.789 57 S HN 0.605 nan 8.310 nan 0.000 0.490 58 S N 1.882 117.547 115.700 -0.058 0.000 2.383 58 S HA 0.080 4.554 4.470 0.007 0.000 0.227 58 S C 2.086 176.655 174.600 -0.052 0.000 1.026 58 S CA 0.892 59.072 58.200 -0.034 0.000 0.981 58 S CB -1.438 61.761 63.200 -0.001 0.000 0.818 58 S HN 0.644 nan 8.310 nan 0.000 0.472 59 G N 1.504 110.250 108.800 -0.089 0.000 2.404 59 G HA2 -0.101 3.863 3.960 0.007 0.000 0.215 59 G HA3 -0.101 3.863 3.960 0.007 0.000 0.215 59 G C 1.467 176.286 174.900 -0.136 0.000 1.174 59 G CA 0.952 45.986 45.100 -0.109 0.000 0.780 59 G HN 0.463 nan 8.290 nan 0.000 0.537 60 V N 1.684 121.515 119.914 -0.139 0.000 2.287 60 V HA -0.135 3.989 4.120 0.007 0.000 0.248 60 V C 3.149 179.183 176.094 -0.101 0.000 1.053 60 V CA 2.173 64.418 62.300 -0.092 0.000 1.027 60 V CB -1.112 30.664 31.823 -0.078 0.000 0.646 60 V HN 0.450 nan 8.190 nan 0.000 0.447 61 G N -0.425 108.327 108.800 -0.079 0.000 2.422 61 G HA2 -0.251 3.713 3.960 0.007 0.000 0.218 61 G HA3 -0.251 3.713 3.960 0.007 0.000 0.218 61 G C 1.575 176.442 174.900 -0.056 0.000 1.146 61 G CA 1.089 46.154 45.100 -0.059 0.000 0.769 61 G HN 0.456 nan 8.290 nan 0.000 0.547 62 L N 0.819 122.006 121.223 -0.061 0.000 2.017 62 L HA -0.023 4.321 4.340 0.007 0.000 0.208 62 L C 2.888 179.723 176.870 -0.058 0.000 1.073 62 L CA 1.535 56.359 54.840 -0.027 0.000 0.745 62 L CB -0.572 41.478 42.059 -0.015 0.000 0.894 62 L HN 0.075 nan 8.230 nan 0.000 0.432 63 V N -0.312 119.454 119.914 -0.246 0.000 2.295 63 V HA -0.303 3.821 4.120 0.007 0.000 0.246 63 V C 2.563 178.547 176.094 -0.183 0.000 1.049 63 V CA 2.140 64.220 62.300 -0.367 0.000 1.024 63 V CB -0.563 30.907 31.823 -0.588 0.000 0.648 63 V HN 0.448 nan 8.190 nan 0.000 0.447 64 L N 0.224 121.340 121.223 -0.179 0.000 2.141 64 L HA -0.037 4.307 4.340 0.007 0.000 0.209 64 L C 2.585 179.411 176.870 -0.074 0.000 1.094 64 L CA 1.464 56.207 54.840 -0.162 0.000 0.763 64 L CB -0.971 41.003 42.059 -0.142 0.000 0.908 64 L HN 0.471 nan 8.230 nan 0.000 0.437 65 G N -0.358 108.425 108.800 -0.029 0.000 2.422 65 G HA2 -0.251 3.713 3.960 0.007 0.000 0.218 65 G HA3 -0.251 3.713 3.960 0.007 0.000 0.218 65 G C 1.656 176.577 174.900 0.035 0.000 1.146 65 G CA 0.360 45.468 45.100 0.015 0.000 0.769 65 G HN 0.184 nan 8.290 nan 0.000 0.547 66 R N -0.135 120.401 120.500 0.059 0.000 2.120 66 R HA 0.169 4.513 4.340 0.007 0.000 0.234 66 R C 2.694 179.009 176.300 0.024 0.000 1.123 66 R CA 0.941 57.082 56.100 0.067 0.000 0.975 66 R CB -0.492 29.928 30.300 0.199 0.000 0.866 66 R HN 0.402 nan 8.270 nan 0.000 0.446 67 M N -0.679 118.916 119.600 -0.008 0.000 2.117 67 M HA -0.158 4.326 4.480 0.007 0.000 0.262 67 M C 2.130 178.426 176.300 -0.007 0.000 1.065 67 M CA 1.612 56.886 55.300 -0.044 0.000 1.114 67 M CB -0.151 32.345 32.600 -0.173 0.000 1.361 67 M HN -0.077 nan 8.290 nan 0.000 0.408 68 R N 0.931 121.433 120.500 0.004 0.000 2.092 68 R HA -0.114 4.230 4.340 0.007 0.000 0.231 68 R C 1.626 177.969 176.300 0.072 0.000 1.119 68 R CA 1.767 57.891 56.100 0.040 0.000 0.970 68 R CB -0.343 29.985 30.300 0.047 0.000 0.864 68 R HN 0.421 nan 8.270 nan 0.000 0.440 69 E N 0.020 120.254 120.200 0.057 0.000 2.077 69 E HA -0.158 4.196 4.350 0.007 0.000 0.193 69 E C 1.918 178.475 176.600 -0.071 0.000 0.989 69 E CA 1.499 57.905 56.400 0.010 0.000 0.800 69 E CB -0.187 29.374 29.700 -0.231 0.000 0.746 69 E HN 0.303 nan 8.360 nan 0.000 0.452 70 L N 1.049 122.234 121.223 -0.062 0.000 2.275 70 L HA -0.154 4.190 4.340 0.007 0.000 0.215 70 L C 2.520 179.398 176.870 0.013 0.000 1.119 70 L CA 0.820 55.635 54.840 -0.041 0.000 0.790 70 L CB -0.270 41.781 42.059 -0.014 0.000 0.919 70 L HN 0.181 nan 8.230 nan 0.000 0.443 71 E N 0.648 120.872 120.200 0.041 0.000 2.204 71 E HA -0.209 4.145 4.350 0.007 0.000 0.195 71 E C 2.035 178.674 176.600 0.064 0.000 0.990 71 E CA 0.960 57.396 56.400 0.059 0.000 0.821 71 E CB 0.115 29.854 29.700 0.064 0.000 0.750 71 E HN 0.495 nan 8.360 nan 0.000 0.477 72 A N 0.470 123.341 122.820 0.084 0.000 2.208 72 A HA 0.006 4.330 4.320 0.007 0.000 0.209 72 A C 1.549 179.182 177.584 0.080 0.000 1.161 72 A CA 0.863 52.964 52.037 0.105 0.000 0.782 72 A CB 0.212 19.330 19.000 0.196 0.000 0.816 72 A HN 0.242 nan 8.150 nan 0.000 0.477 73 V N -6.136 113.806 119.914 0.047 0.000 3.017 73 V HA 0.658 4.782 4.120 0.007 0.000 0.354 73 V C 0.608 176.713 176.094 0.018 0.000 1.389 73 V CA 0.034 62.351 62.300 0.027 0.000 1.163 73 V CB -0.965 30.859 31.823 0.001 0.000 1.178 73 V HN 1.596 nan 8.190 nan 0.000 0.547 74 A N -0.313 122.523 122.820 0.027 0.000 2.687 74 A HA -0.013 4.311 4.320 0.007 0.000 0.299 74 A C 0.971 178.569 177.584 0.023 0.000 1.497 74 A CA 0.971 53.024 52.037 0.026 0.000 0.751 74 A CB -1.783 17.229 19.000 0.020 0.000 1.048 74 A HN 2.008 nan 8.150 nan 0.000 0.464 75 G N -0.943 107.873 108.800 0.026 0.000 2.522 75 G HA2 0.659 4.623 3.960 0.007 0.000 0.304 75 G HA3 0.659 4.623 3.960 0.007 0.000 0.304 75 G C -0.061 174.873 174.900 0.057 0.000 1.210 75 G CA -0.704 44.410 45.100 0.023 0.000 0.960 75 G HN 0.552 nan 8.290 nan 0.000 0.497 76 R N -0.836 119.700 120.500 0.060 0.000 2.725 76 R HA 0.580 4.924 4.340 0.007 0.000 0.277 76 R C -1.265 175.110 176.300 0.125 0.000 0.987 76 R CA -0.577 55.589 56.100 0.109 0.000 0.901 76 R CB 2.118 32.465 30.300 0.079 0.000 1.207 76 R HN 0.530 nan 8.270 nan 0.000 0.463 77 T N 2.665 117.353 114.554 0.223 0.000 2.861 77 T HA 0.613 4.967 4.350 0.007 0.000 0.287 77 T C -0.127 174.763 174.700 0.317 0.000 1.003 77 T CA -0.453 61.793 62.100 0.244 0.000 0.977 77 T CB 1.464 70.432 68.868 0.167 0.000 0.996 77 T HN 0.321 nan 8.240 nan 0.000 0.448 78 I N 3.300 124.030 120.570 0.267 0.000 2.465 78 I HA 0.416 4.590 4.170 0.007 0.000 0.291 78 I C -0.737 175.549 176.117 0.282 0.000 1.014 78 I CA -0.931 60.512 61.300 0.238 0.000 1.093 78 I CB 1.939 40.028 38.000 0.147 0.000 1.267 78 I HN 0.350 nan 8.210 nan 0.000 0.431 79 L N 6.886 128.237 121.223 0.214 0.000 2.297 79 L HA 0.398 4.742 4.340 0.007 0.000 0.277 79 L C -0.607 176.430 176.870 0.277 0.000 1.040 79 L CA -0.532 54.459 54.840 0.251 0.000 0.867 79 L CB 0.940 42.890 42.059 -0.182 0.000 1.244 79 L HN 0.382 nan 8.230 nan 0.000 0.433 80 L N 4.630 126.041 121.223 0.314 0.000 2.312 80 L HA 0.391 4.735 4.340 0.007 0.000 0.281 80 L C 0.506 177.530 176.870 0.257 0.000 1.070 80 L CA 0.293 55.261 54.840 0.213 0.000 0.805 80 L CB 0.528 42.661 42.059 0.123 0.000 1.174 80 L HN 0.508 nan 8.230 nan 0.000 0.434 81 N N 2.470 121.279 118.700 0.183 0.000 2.714 81 N HA -0.155 4.589 4.740 0.007 0.000 0.252 81 N C -2.403 173.229 175.510 0.202 0.000 1.014 81 N CA 0.566 53.711 53.050 0.158 0.000 0.735 81 N CB -1.474 37.082 38.487 0.114 0.000 0.924 81 N HN 0.436 nan 8.380 nan 0.000 0.540 82 P HA 0.038 nan 4.420 nan 0.000 0.268 82 P C 0.489 177.845 177.300 0.094 0.000 1.204 82 P CA 0.070 63.272 63.100 0.170 0.000 0.768 82 P CB 0.619 32.413 31.700 0.155 0.000 0.842 83 S N 3.406 119.142 115.700 0.060 0.000 2.596 83 S HA 0.174 4.648 4.470 0.007 0.000 0.260 83 S C -1.527 173.080 174.600 0.012 0.000 1.336 83 S CA -0.788 57.434 58.200 0.037 0.000 0.993 83 S CB -0.552 62.666 63.200 0.030 0.000 0.923 83 S HN 0.254 nan 8.310 nan 0.000 0.567 84 P HA -0.141 nan 4.420 nan 0.000 0.216 84 P C 1.860 179.148 177.300 -0.020 0.000 1.153 84 P CA 2.220 65.323 63.100 0.005 0.000 0.858 84 P CB -0.477 31.229 31.700 0.010 0.000 0.789 85 T N -3.621 110.915 114.554 -0.030 0.000 2.812 85 T HA -0.061 4.293 4.350 0.007 0.000 0.264 85 T C 1.853 176.469 174.700 -0.140 0.000 1.042 85 T CA 1.077 63.143 62.100 -0.057 0.000 1.140 85 T CB -1.385 67.471 68.868 -0.020 0.000 0.870 85 T HN -0.125 nan 8.240 nan 0.000 0.445 86 V N 1.879 121.688 119.914 -0.176 0.000 2.427 86 V HA -0.053 4.071 4.120 0.007 0.000 0.248 86 V C 2.983 178.865 176.094 -0.353 0.000 1.051 86 V CA 1.914 63.990 62.300 -0.372 0.000 1.048 86 V CB -0.816 30.789 31.823 -0.364 0.000 0.666 86 V HN 0.508 nan 8.190 nan 0.000 0.456 87 R N 0.646 121.077 120.500 -0.115 0.000 2.091 87 R HA -0.248 4.096 4.340 0.007 0.000 0.238 87 R C 2.381 178.685 176.300 0.006 0.000 1.136 87 R CA 2.210 58.320 56.100 0.017 0.000 0.959 87 R CB -0.293 30.036 30.300 0.048 0.000 0.856 87 R HN 0.485 nan 8.270 nan 0.000 0.437 88 K N 0.085 120.460 120.400 -0.041 0.000 2.063 88 K HA -0.113 4.211 4.320 0.007 0.000 0.208 88 K C 1.903 178.484 176.600 -0.032 0.000 1.048 88 K CA 1.722 57.996 56.287 -0.020 0.000 0.928 88 K CB 0.021 32.493 32.500 -0.046 0.000 0.713 88 K HN 0.103 nan 8.250 nan 0.000 0.442 89 V N 0.974 120.783 119.914 -0.174 0.000 2.343 89 V HA -0.230 3.894 4.120 0.007 0.000 0.247 89 V C 2.127 178.155 176.094 -0.110 0.000 1.051 89 V CA 1.663 63.832 62.300 -0.219 0.000 1.036 89 V CB -0.608 30.941 31.823 -0.458 0.000 0.654 89 V HN 0.219 nan 8.190 nan 0.000 0.451 90 F N 0.557 120.444 119.950 -0.106 0.000 2.102 90 F HA -0.158 4.372 4.527 0.005 0.000 0.298 90 F C 2.620 178.416 175.800 -0.007 0.000 1.105 90 F CA 1.367 59.310 58.000 -0.095 0.000 1.239 90 F CB -1.013 37.902 39.000 -0.142 0.000 0.991 90 F HN 0.165 nan 8.300 nan 0.000 0.474 91 Q N -0.952 118.972 119.800 0.206 0.000 2.061 91 Q HA -0.256 4.088 4.340 0.007 0.000 0.204 91 Q C 2.255 178.338 176.000 0.139 0.000 0.984 91 Q CA 2.026 57.916 55.803 0.146 0.000 0.846 91 Q CB -0.650 28.157 28.738 0.115 0.000 0.902 91 Q HN 0.438 nan 8.270 nan 0.000 0.421 92 F N 0.577 120.534 119.950 0.012 0.000 2.216 92 F HA -0.161 4.371 4.527 0.007 0.000 0.300 92 F C 2.002 177.804 175.800 0.003 0.000 1.085 92 F CA 1.147 59.145 58.000 -0.004 0.000 1.326 92 F CB 0.177 39.158 39.000 -0.031 0.000 1.027 92 F HN -0.111 nan 8.300 nan 0.000 0.497 93 S N -0.483 115.294 115.700 0.128 0.000 2.562 93 S HA 0.198 4.672 4.470 0.007 0.000 0.221 93 S C 1.483 176.089 174.600 0.010 0.000 0.975 93 S CA 0.688 58.923 58.200 0.058 0.000 0.918 93 S CB -0.195 63.069 63.200 0.107 0.000 0.772 93 S HN 0.747 nan 8.310 nan 0.000 0.531 94 G N 0.851 109.670 108.800 0.032 0.000 2.157 94 G HA2 -0.166 3.798 3.960 0.007 0.000 0.239 94 G HA3 -0.166 3.798 3.960 0.007 0.000 0.239 94 G C 0.452 175.457 174.900 0.175 0.000 0.982 94 G CA -0.004 45.133 45.100 0.062 0.000 0.650 94 G HN 0.414 nan 8.290 nan 0.000 0.527 95 L N 1.234 122.556 121.223 0.165 0.000 2.607 95 L HA 0.256 4.600 4.340 0.007 0.000 0.228 95 L C 2.647 179.663 176.870 0.242 0.000 1.123 95 L CA 1.476 56.436 54.840 0.200 0.000 0.890 95 L CB -0.923 41.077 42.059 -0.097 0.000 1.103 95 L HN 0.314 nan 8.230 nan 0.000 0.468 96 G N 2.083 110.993 108.800 0.183 0.000 2.505 96 G HA2 -0.237 3.727 3.960 0.007 0.000 0.220 96 G HA3 -0.237 3.727 3.960 0.007 0.000 0.220 96 G C -0.602 174.349 174.900 0.084 0.000 1.145 96 G CA 0.580 45.752 45.100 0.121 0.000 0.761 96 G HN 0.331 nan 8.290 nan 0.000 0.571 97 P HA -0.046 nan 4.420 nan 0.000 0.228 97 P C 0.942 178.091 177.300 -0.253 0.000 1.151 97 P CA 0.645 63.639 63.100 -0.176 0.000 0.770 97 P CB 0.008 31.460 31.700 -0.414 0.000 0.786 98 W N -1.788 119.456 121.300 -0.093 0.000 3.278 98 W HA 0.279 4.943 4.660 0.006 0.000 0.308 98 W C 0.458 176.922 176.519 -0.092 0.000 1.253 98 W CA -0.144 57.143 57.345 -0.096 0.000 1.759 98 W CB -0.181 29.197 29.460 -0.137 0.000 1.093 98 W HN 0.012 nan 8.180 nan 0.000 0.648 99 M N 1.145 120.798 119.600 0.088 0.000 2.242 99 M HA 0.276 4.760 4.480 0.007 0.000 0.344 99 M C -0.066 176.272 176.300 0.062 0.000 1.140 99 M CA 0.833 56.168 55.300 0.059 0.000 1.160 99 M CB 1.321 33.954 32.600 0.054 0.000 1.491 99 M HN -0.221 nan 8.290 nan 0.000 0.459 100 M N 2.025 121.673 119.600 0.081 0.000 2.421 100 M HA 0.337 4.821 4.480 0.007 0.000 0.287 100 M C -2.051 174.294 176.300 0.075 0.000 1.183 100 M CA -0.595 54.744 55.300 0.065 0.000 0.916 100 M CB 2.383 35.020 32.600 0.062 0.000 1.701 100 M HN 0.556 nan 8.290 nan 0.000 0.470 101 D N 4.120 124.554 120.400 0.058 0.000 2.441 101 D HA 0.699 5.343 4.640 0.007 0.000 0.231 101 D C -1.032 175.295 176.300 0.045 0.000 1.073 101 D CA 0.150 54.185 54.000 0.057 0.000 0.850 101 D CB 1.637 42.467 40.800 0.050 0.000 1.062 101 D HN 0.766 nan 8.370 nan 0.000 0.524 102 A N 1.573 124.421 122.820 0.047 0.000 2.566 102 A HA 0.608 4.932 4.320 0.007 0.000 0.290 102 A C 0.004 177.610 177.584 0.036 0.000 1.071 102 A CA -0.853 51.206 52.037 0.036 0.000 0.658 102 A CB 0.993 20.012 19.000 0.032 0.000 1.285 102 A HN 0.335 nan 8.150 nan 0.000 0.427 103 T N -1.439 113.131 114.554 0.028 0.000 2.788 103 T HA 0.392 4.746 4.350 0.007 0.000 0.287 103 T C 0.795 175.508 174.700 0.022 0.000 1.007 103 T CA 0.586 62.701 62.100 0.025 0.000 1.005 103 T CB 0.671 69.551 68.868 0.020 0.000 1.012 103 T HN 0.609 nan 8.240 nan 0.000 0.530 104 E N 0.077 120.288 120.200 0.017 0.000 2.077 104 E HA -0.191 4.163 4.350 0.007 0.000 0.193 104 E C 2.076 178.681 176.600 0.007 0.000 0.989 104 E CA 1.344 57.750 56.400 0.010 0.000 0.800 104 E CB -0.057 29.645 29.700 0.004 0.000 0.746 104 E HN 0.898 nan 8.360 nan 0.000 0.452 105 E N 1.117 121.322 120.200 0.008 0.000 2.077 105 E HA -0.244 4.110 4.350 0.007 0.000 0.193 105 E C 1.777 178.381 176.600 0.007 0.000 0.989 105 E CA 1.154 57.558 56.400 0.006 0.000 0.800 105 E CB 0.095 29.800 29.700 0.007 0.000 0.746 105 E HN 0.257 nan 8.360 nan 0.000 0.452 106 E N 0.086 120.292 120.200 0.011 0.000 2.077 106 E HA -0.193 4.161 4.350 0.007 0.000 0.193 106 E C 2.020 178.627 176.600 0.013 0.000 0.989 106 E CA 0.972 57.379 56.400 0.012 0.000 0.800 106 E CB -0.137 29.572 29.700 0.015 0.000 0.746 106 E HN 0.372 nan 8.360 nan 0.000 0.452 107 A N 1.580 124.410 122.820 0.016 0.000 1.902 107 A HA -0.170 4.154 4.320 0.007 0.000 0.217 107 A C 2.279 179.871 177.584 0.013 0.000 1.181 107 A CA 1.413 53.462 52.037 0.020 0.000 0.623 107 A CB -0.781 18.235 19.000 0.027 0.000 0.818 107 A HN 0.442 nan 8.150 nan 0.000 0.443 108 I N -2.790 117.784 120.570 0.006 0.000 2.439 108 I HA -0.124 4.050 4.170 0.007 0.000 0.251 108 I C 1.275 177.393 176.117 0.001 0.000 1.139 108 I CA 2.025 63.325 61.300 -0.000 0.000 1.438 108 I CB -0.382 37.613 38.000 -0.007 0.000 1.085 108 I HN 0.025 nan 8.210 nan 0.000 0.427 109 D N 1.511 121.912 120.400 0.003 0.000 2.219 109 D HA -0.085 4.559 4.640 0.007 0.000 0.205 109 D C 2.109 178.410 176.300 0.003 0.000 0.970 109 D CA 1.069 55.071 54.000 0.002 0.000 0.851 109 D CB -0.017 40.785 40.800 0.003 0.000 0.943 109 D HN 0.500 nan 8.370 nan 0.000 0.488 110 R N -0.284 120.219 120.500 0.005 0.000 2.365 110 R HA 0.117 4.461 4.340 0.007 0.000 0.223 110 R C 2.028 178.331 176.300 0.005 0.000 0.899 110 R CA -0.117 55.986 56.100 0.004 0.000 1.059 110 R CB 0.406 30.710 30.300 0.006 0.000 1.086 110 R HN -0.061 nan 8.270 nan 0.000 0.522 111 V N 1.516 121.435 119.914 0.009 0.000 2.278 111 V HA -0.284 3.840 4.120 0.007 0.000 0.251 111 V C 1.235 177.334 176.094 0.010 0.000 1.062 111 V CA 2.007 64.316 62.300 0.015 0.000 1.038 111 V CB -0.045 31.788 31.823 0.017 0.000 0.646 111 V HN 0.288 nan 8.190 nan 0.000 0.447 112 R N -0.434 120.069 120.500 0.005 0.000 2.633 112 R HA 0.446 4.790 4.340 0.007 0.000 0.348 112 R C 0.389 176.688 176.300 -0.003 0.000 1.100 112 R CA 0.530 56.631 56.100 0.002 0.000 1.068 112 R CB 0.639 30.941 30.300 0.003 0.000 1.351 112 R HN 0.649 nan 8.270 nan 0.000 0.575 113 G N 1.300 110.098 108.800 -0.003 0.000 2.712 113 G HA2 -0.177 3.787 3.960 0.007 0.000 0.686 113 G HA3 -0.177 3.787 3.960 0.007 0.000 0.686 113 G C -0.437 174.462 174.900 -0.003 0.000 1.181 113 G CA -1.145 43.952 45.100 -0.005 0.000 0.762 113 G HN 0.051 nan 8.290 nan 0.000 0.641 114 I N 0.973 121.541 120.570 -0.003 0.000 2.741 114 I HA 0.041 4.215 4.170 0.007 0.000 0.288 114 I C 1.447 177.563 176.117 -0.002 0.000 1.192 114 I CA 0.120 61.419 61.300 -0.002 0.000 1.426 114 I CB 0.668 38.667 38.000 -0.002 0.000 1.367 114 I HN 0.361 nan 8.210 nan 0.000 0.563 115 V N 8.205 128.118 119.914 -0.002 0.000 2.555 115 V HA 0.282 4.406 4.120 0.007 0.000 0.286 115 V C 0.387 176.480 176.094 -0.002 0.000 1.044 115 V CA 0.061 62.360 62.300 -0.002 0.000 1.026 115 V CB 1.029 32.851 31.823 -0.002 0.000 0.981 115 V HN 0.876 nan 8.190 nan 0.000 0.480 116 N N 0.000 118.699 118.700 -0.002 0.000 1.763 116 N HA 0.000 4.744 4.740 0.007 0.000 0.220 116 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 116 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 116 N HN 0.000 nan 8.380 nan 0.000 0.667