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 1xkf_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTARDIMNAG VTcVGEHETL TAAAQYMREH DIGALPIcGD DDRLHGMLTD DATA SEQUENCE RDIVIKGLAA GLDPNTATAG ELAXXXIYYV DANASIQEML NVMEEHQVRR DATA SEQUENCE VPVISEHRLV GIVTEADIAR HLP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.005 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.876 68.868 0.013 0.000 0.612 3 T N -0.835 113.711 114.554 -0.014 0.000 2.907 3 T HA 0.827 5.177 4.350 0.000 0.000 0.290 3 T C 1.604 176.282 174.700 -0.036 0.000 1.066 3 T CA -0.217 61.872 62.100 -0.019 0.000 1.012 3 T CB 1.558 70.417 68.868 -0.014 0.000 1.184 3 T HN 0.659 nan 8.240 nan 0.000 0.522 4 A N 0.611 123.413 122.820 -0.030 0.000 1.908 4 A HA -0.081 4.239 4.320 0.000 0.000 0.218 4 A C 2.388 179.939 177.584 -0.056 0.000 1.181 4 A CA 1.952 53.965 52.037 -0.041 0.000 0.627 4 A CB -0.981 18.010 19.000 -0.015 0.000 0.818 4 A HN 0.929 nan 8.150 nan 0.000 0.445 5 R N -0.303 120.172 120.500 -0.041 0.000 2.105 5 R HA -0.175 4.165 4.340 0.000 0.000 0.239 5 R C 1.183 177.451 176.300 -0.052 0.000 1.135 5 R CA 1.851 57.926 56.100 -0.042 0.000 0.967 5 R CB -0.336 29.946 30.300 -0.030 0.000 0.861 5 R HN 0.519 nan 8.270 nan 0.000 0.442 6 D N -0.068 120.300 120.400 -0.053 0.000 2.224 6 D HA -0.104 4.536 4.640 0.000 0.000 0.205 6 D C 1.730 177.953 176.300 -0.129 0.000 0.965 6 D CA 1.141 55.112 54.000 -0.049 0.000 0.852 6 D CB 0.133 40.922 40.800 -0.020 0.000 0.947 6 D HN 0.414 nan 8.370 nan 0.000 0.494 7 I N 0.710 121.137 120.570 -0.238 0.000 3.708 7 I HA 0.035 4.205 4.170 0.000 0.000 0.302 7 I C 1.339 177.228 176.117 -0.380 0.000 1.255 7 I CA -0.059 60.902 61.300 -0.565 0.000 1.362 7 I CB -0.009 37.708 38.000 -0.472 0.000 1.100 7 I HN -0.071 nan 8.210 nan 0.000 0.434 8 M N 0.327 119.818 119.600 -0.180 0.000 2.232 8 M HA 0.216 4.696 4.480 0.000 0.000 0.321 8 M C -0.274 175.986 176.300 -0.067 0.000 1.101 8 M CA 0.584 55.822 55.300 -0.103 0.000 1.181 8 M CB 0.239 32.798 32.600 -0.068 0.000 1.432 8 M HN -0.045 nan 8.290 nan 0.000 0.457 9 N N 2.174 120.846 118.700 -0.047 0.000 2.437 9 N HA 0.429 5.169 4.740 0.000 0.000 0.243 9 N C -0.983 174.497 175.510 -0.049 0.000 1.041 9 N CA -0.041 52.987 53.050 -0.036 0.000 0.940 9 N CB 1.377 39.841 38.487 -0.038 0.000 1.133 9 N HN 0.784 nan 8.380 nan 0.000 0.506 10 A N 0.896 123.689 122.820 -0.045 0.000 2.354 10 A HA 0.569 4.889 4.320 0.000 0.000 0.269 10 A C 1.182 178.730 177.584 -0.059 0.000 1.109 10 A CA 0.182 52.189 52.037 -0.049 0.000 0.800 10 A CB 0.165 19.141 19.000 -0.039 0.000 1.045 10 A HN 0.783 nan 8.150 nan 0.000 0.489 11 G N 0.716 109.477 108.800 -0.065 0.000 2.246 11 G HA2 -0.021 3.939 3.960 0.000 0.000 0.273 11 G HA3 -0.021 3.939 3.960 0.000 0.000 0.273 11 G C 0.336 175.177 174.900 -0.099 0.000 1.055 11 G CA 0.459 45.515 45.100 -0.074 0.000 0.851 11 G HN 2.186 nan 8.290 nan 0.000 0.500 12 V N -2.528 117.318 119.914 -0.113 0.000 3.003 12 V HA 0.724 4.844 4.120 0.000 0.000 0.305 12 V C 1.104 177.100 176.094 -0.164 0.000 1.078 12 V CA 0.045 62.248 62.300 -0.160 0.000 1.083 12 V CB 0.778 32.514 31.823 -0.144 0.000 1.039 12 V HN 0.426 nan 8.190 nan 0.000 0.481 13 T N 2.375 116.801 114.554 -0.214 0.000 2.934 13 T HA 0.147 4.497 4.350 0.000 0.000 0.306 13 T C -0.138 174.447 174.700 -0.193 0.000 1.042 13 T CA 0.326 62.309 62.100 -0.196 0.000 1.145 13 T CB 0.211 68.985 68.868 -0.156 0.000 0.982 13 T HN 1.031 nan 8.240 nan 0.000 0.544 14 c N 4.961 123.435 118.600 -0.211 0.000 2.369 14 c HA 0.597 5.167 4.570 0.000 0.000 0.322 14 c C 0.307 174.266 174.090 -0.217 0.000 1.258 14 c CA -0.800 55.422 56.329 -0.178 0.000 1.487 14 c CB 0.144 42.565 42.510 -0.148 0.000 2.165 14 c HN 0.836 nan 8.230 nan 0.000 0.483 15 V N 7.264 127.076 119.914 -0.171 0.000 2.508 15 V HA 0.563 4.683 4.120 0.000 0.000 0.281 15 V C 0.987 177.038 176.094 -0.071 0.000 1.041 15 V CA 0.801 63.042 62.300 -0.099 0.000 1.016 15 V CB 0.761 32.612 31.823 0.047 0.000 0.984 15 V HN 1.124 nan 8.190 nan 0.000 0.478 16 G N 4.685 113.460 108.800 -0.041 0.000 2.491 16 G HA2 0.170 4.130 3.960 0.000 0.000 0.242 16 G HA3 0.170 4.130 3.960 0.000 0.000 0.242 16 G C 0.704 175.546 174.900 -0.097 0.000 1.266 16 G CA 0.315 45.367 45.100 -0.079 0.000 0.844 16 G HN 1.058 nan 8.290 nan 0.000 0.571 17 E N 0.579 120.644 120.200 -0.226 0.000 2.209 17 E HA -0.236 4.114 4.350 0.000 0.000 0.196 17 E C 0.906 177.369 176.600 -0.228 0.000 0.993 17 E CA 1.306 57.557 56.400 -0.249 0.000 0.819 17 E CB -0.137 29.355 29.700 -0.346 0.000 0.745 17 E HN 0.615 nan 8.360 nan 0.000 0.477 18 H N 0.761 119.845 119.070 0.024 0.000 2.539 18 H HA 0.261 4.817 4.556 0.000 0.000 0.269 18 H C 0.032 175.380 175.328 0.033 0.000 0.980 18 H CA 0.108 56.173 56.048 0.028 0.000 1.152 18 H CB 0.100 29.875 29.762 0.021 0.000 1.407 18 H HN 0.306 nan 8.280 nan 0.000 0.564 19 E N 1.505 121.776 120.200 0.118 0.000 2.373 19 E HA 0.109 4.459 4.350 0.000 0.000 0.263 19 E C 0.580 177.229 176.600 0.081 0.000 1.073 19 E CA -0.210 56.255 56.400 0.108 0.000 0.894 19 E CB 1.202 30.989 29.700 0.145 0.000 1.008 19 E HN 0.231 nan 8.360 nan 0.000 0.420 20 T N -0.925 113.663 114.554 0.056 0.000 2.788 20 T HA 0.144 4.494 4.350 0.000 0.000 0.287 20 T C 1.399 176.116 174.700 0.029 0.000 1.007 20 T CA -0.601 61.520 62.100 0.036 0.000 1.005 20 T CB 0.452 69.329 68.868 0.015 0.000 1.012 20 T HN 0.394 nan 8.240 nan 0.000 0.530 21 L N 0.154 121.390 121.223 0.022 0.000 2.141 21 L HA -0.054 4.286 4.340 0.000 0.000 0.209 21 L C 3.088 179.956 176.870 -0.002 0.000 1.094 21 L CA 1.198 56.050 54.840 0.020 0.000 0.763 21 L CB -1.140 40.930 42.059 0.019 0.000 0.908 21 L HN 0.816 nan 8.230 nan 0.000 0.437 22 T N 0.105 114.648 114.554 -0.019 0.000 2.788 22 T HA -0.134 4.217 4.350 0.000 0.000 0.268 22 T C 2.069 176.711 174.700 -0.098 0.000 1.044 22 T CA 1.290 63.362 62.100 -0.047 0.000 1.139 22 T CB -0.143 68.699 68.868 -0.044 0.000 0.867 22 T HN 0.443 nan 8.240 nan 0.000 0.454 23 A N 1.489 124.244 122.820 -0.109 0.000 1.902 23 A HA 0.162 4.482 4.320 0.000 0.000 0.217 23 A C 2.652 180.055 177.584 -0.302 0.000 1.181 23 A CA 1.805 53.694 52.037 -0.246 0.000 0.623 23 A CB -1.121 17.798 19.000 -0.134 0.000 0.818 23 A HN 0.498 nan 8.150 nan 0.000 0.443 24 A N -0.061 122.745 122.820 -0.023 0.000 1.902 24 A HA 0.132 4.452 4.320 0.000 0.000 0.217 24 A C 2.523 180.138 177.584 0.053 0.000 1.181 24 A CA 2.201 54.318 52.037 0.134 0.000 0.623 24 A CB -1.092 17.979 19.000 0.118 0.000 0.818 24 A HN 1.103 nan 8.150 nan 0.000 0.443 25 A N -0.549 122.263 122.820 -0.014 0.000 1.908 25 A HA -0.258 4.062 4.320 0.000 0.000 0.218 25 A C 2.121 179.671 177.584 -0.057 0.000 1.181 25 A CA 1.799 53.824 52.037 -0.019 0.000 0.627 25 A CB -0.646 18.337 19.000 -0.028 0.000 0.818 25 A HN 0.685 nan 8.150 nan 0.000 0.445 26 Q N -1.704 118.005 119.800 -0.152 0.000 2.084 26 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 26 Q C 1.953 177.843 176.000 -0.183 0.000 0.978 26 Q CA 1.738 57.418 55.803 -0.205 0.000 0.844 26 Q CB -0.369 28.178 28.738 -0.318 0.000 0.898 26 Q HN 0.815 nan 8.270 nan 0.000 0.426 27 Y N 0.304 120.559 120.300 -0.076 0.000 2.181 27 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 27 Y C 2.184 178.025 175.900 -0.098 0.000 1.146 27 Y CA 0.956 58.984 58.100 -0.121 0.000 1.164 27 Y CB -0.380 38.071 38.460 -0.015 0.000 0.982 27 Y HN 0.109 nan 8.280 nan 0.000 0.515 28 M N -0.713 118.963 119.600 0.127 0.000 2.159 28 M HA -0.222 4.258 4.480 0.000 0.000 0.263 28 M C 2.377 178.704 176.300 0.045 0.000 1.063 28 M CA 1.670 57.026 55.300 0.093 0.000 1.110 28 M CB -0.282 32.362 32.600 0.074 0.000 1.374 28 M HN 0.139 nan 8.290 nan 0.000 0.411 29 R N 0.571 121.072 120.500 0.001 0.000 2.062 29 R HA -0.160 4.180 4.340 0.000 0.000 0.229 29 R C 2.047 178.329 176.300 -0.031 0.000 1.128 29 R CA 1.726 57.818 56.100 -0.013 0.000 0.960 29 R CB -0.212 30.069 30.300 -0.031 0.000 0.855 29 R HN 0.385 nan 8.270 nan 0.000 0.432 30 E N -0.398 119.744 120.200 -0.097 0.000 2.070 30 E HA -0.237 4.113 4.350 0.000 0.000 0.197 30 E C 1.043 177.561 176.600 -0.137 0.000 1.004 30 E CA 1.541 57.836 56.400 -0.176 0.000 0.805 30 E CB 0.009 29.510 29.700 -0.331 0.000 0.744 30 E HN 0.532 nan 8.360 nan 0.000 0.451 31 H N -0.381 118.731 119.070 0.069 0.000 2.551 31 H HA 0.083 4.639 4.556 -0.000 0.000 0.271 31 H C -0.007 175.345 175.328 0.039 0.000 0.984 31 H CA 0.833 56.911 56.048 0.049 0.000 1.164 31 H CB 0.019 29.809 29.762 0.047 0.000 1.437 31 H HN 0.279 nan 8.280 nan 0.000 0.550 32 D N 0.985 121.455 120.400 0.115 0.000 2.697 32 D HA -0.170 4.470 4.640 0.000 0.000 0.235 32 D C -0.201 176.150 176.300 0.085 0.000 1.167 32 D CA 0.491 54.539 54.000 0.079 0.000 0.656 32 D CB -1.439 39.399 40.800 0.063 0.000 1.025 32 D HN 0.632 nan 8.370 nan 0.000 0.419 33 I N -4.162 116.467 120.570 0.098 0.000 2.892 33 I HA 0.745 4.915 4.170 0.000 0.000 0.306 33 I C 1.317 177.478 176.117 0.073 0.000 1.078 33 I CA -0.822 60.529 61.300 0.085 0.000 1.032 33 I CB 2.035 40.093 38.000 0.097 0.000 1.229 33 I HN -0.062 nan 8.210 nan 0.000 0.435 34 G N 2.188 111.025 108.800 0.062 0.000 3.126 34 G HA2 0.657 4.617 3.960 0.000 0.000 0.224 34 G HA3 0.657 4.617 3.960 0.000 0.000 0.224 34 G C 0.191 175.128 174.900 0.062 0.000 1.142 34 G CA 0.397 45.531 45.100 0.057 0.000 0.759 34 G HN 1.003 nan 8.290 nan 0.000 0.550 35 A N -0.169 122.691 122.820 0.066 0.000 2.589 35 A HA 0.777 5.097 4.320 0.000 0.000 0.296 35 A C -1.621 175.998 177.584 0.058 0.000 1.062 35 A CA -0.474 51.603 52.037 0.066 0.000 0.686 35 A CB 1.245 20.290 19.000 0.075 0.000 1.282 35 A HN 0.167 nan 8.150 nan 0.000 0.404 36 L N 2.369 123.621 121.223 0.047 0.000 2.422 36 L HA 0.614 4.954 4.340 0.000 0.000 0.264 36 L C -2.454 174.409 176.870 -0.012 0.000 0.984 36 L CA -2.104 52.749 54.840 0.023 0.000 0.819 36 L CB 3.199 45.285 42.059 0.044 0.000 1.330 36 L HN 0.532 nan 8.230 nan 0.000 0.410 37 P HA 0.308 nan 4.420 nan 0.000 0.277 37 P C -1.034 176.219 177.300 -0.078 0.000 1.240 37 P CA -0.196 62.858 63.100 -0.076 0.000 0.798 37 P CB 1.334 32.980 31.700 -0.090 0.000 0.979 38 I N 1.822 122.344 120.570 -0.079 0.000 2.377 38 I HA 0.339 4.509 4.170 0.000 0.000 0.293 38 I C 0.106 176.138 176.117 -0.142 0.000 0.987 38 I CA -0.567 60.685 61.300 -0.081 0.000 1.185 38 I CB 1.271 39.252 38.000 -0.031 0.000 1.341 38 I HN 0.225 nan 8.210 nan 0.000 0.455 39 c N 4.070 122.536 118.600 -0.222 0.000 2.561 39 c HA 0.801 5.371 4.570 0.000 0.000 0.319 39 c C 0.985 174.730 174.090 -0.575 0.000 1.198 39 c CA -0.399 55.717 56.329 -0.355 0.000 1.665 39 c CB 1.257 43.627 42.510 -0.233 0.000 2.258 39 c HN 0.974 nan 8.230 nan 0.000 0.493 40 G N 0.674 108.951 108.800 -0.871 0.000 2.695 40 G HA2 0.398 4.358 3.960 0.000 0.000 0.213 40 G HA3 0.398 4.358 3.960 0.000 0.000 0.213 40 G C -0.679 174.050 174.900 -0.286 0.000 1.406 40 G CA -0.158 44.505 45.100 -0.728 0.000 1.049 40 G HN 0.737 nan 8.290 nan 0.000 0.573 41 D N 0.799 121.122 120.400 -0.128 0.000 2.382 41 D HA 0.157 4.797 4.640 0.000 0.000 0.240 41 D C -0.079 176.182 176.300 -0.065 0.000 1.146 41 D CA 0.399 54.362 54.000 -0.062 0.000 0.897 41 D CB 0.561 41.355 40.800 -0.010 0.000 1.197 41 D HN 0.379 nan 8.370 nan 0.000 0.432 42 D N 1.704 122.074 120.400 -0.051 0.000 2.708 42 D HA -0.190 4.450 4.640 0.000 0.000 0.236 42 D C -0.480 175.784 176.300 -0.059 0.000 1.146 42 D CA 0.638 54.612 54.000 -0.044 0.000 0.662 42 D CB -0.632 40.153 40.800 -0.024 0.000 1.059 42 D HN 0.490 nan 8.370 nan 0.000 0.428 43 D N -1.738 118.610 120.400 -0.087 0.000 2.983 43 D HA -0.221 4.419 4.640 0.000 0.000 0.225 43 D C 0.289 176.524 176.300 -0.109 0.000 1.174 43 D CA 0.907 54.846 54.000 -0.102 0.000 0.831 43 D CB -0.629 40.122 40.800 -0.082 0.000 1.104 43 D HN 0.355 nan 8.370 nan 0.000 0.421 44 R N 0.399 120.831 120.500 -0.113 0.000 2.316 44 R HA 0.357 4.697 4.340 0.000 0.000 0.314 44 R C 0.161 176.396 176.300 -0.109 0.000 1.069 44 R CA -0.591 55.462 56.100 -0.079 0.000 0.959 44 R CB 0.314 30.604 30.300 -0.015 0.000 0.987 44 R HN 0.154 nan 8.270 nan 0.000 0.446 45 L N 3.383 124.557 121.223 -0.081 0.000 2.455 45 L HA 0.071 4.411 4.340 0.000 0.000 0.272 45 L C 0.400 177.337 176.870 0.111 0.000 1.174 45 L CA 0.964 55.764 54.840 -0.067 0.000 0.869 45 L CB 0.308 42.286 42.059 -0.136 0.000 1.130 45 L HN 0.769 nan 8.230 nan 0.000 0.474 46 H N 3.460 122.467 119.070 -0.105 0.000 2.885 46 H HA 0.426 4.983 4.556 0.001 0.000 0.260 46 H C 0.664 175.939 175.328 -0.088 0.000 0.985 46 H CA -0.135 55.862 56.048 -0.085 0.000 1.210 46 H CB 1.034 30.746 29.762 -0.083 0.000 1.466 46 H HN 0.813 nan 8.280 nan 0.000 0.493 47 G N 0.392 109.190 108.800 -0.004 0.000 2.345 47 G HA2 0.164 4.124 3.960 0.000 0.000 0.285 47 G HA3 0.164 4.124 3.960 0.000 0.000 0.285 47 G C -1.791 173.020 174.900 -0.149 0.000 1.297 47 G CA -0.837 44.201 45.100 -0.104 0.000 0.875 47 G HN -0.103 nan 8.290 nan 0.000 0.506 48 M N -0.070 119.435 119.600 -0.158 0.000 2.530 48 M HA 0.719 5.199 4.480 0.000 0.000 0.307 48 M C -1.361 174.939 176.300 -0.000 0.000 1.161 48 M CA -0.780 54.462 55.300 -0.097 0.000 0.903 48 M CB 1.621 34.145 32.600 -0.128 0.000 1.711 48 M HN 0.681 nan 8.290 nan 0.000 0.451 49 L N 2.436 123.672 121.223 0.022 0.000 2.376 49 L HA 0.671 5.011 4.340 0.000 0.000 0.275 49 L C -0.100 176.805 176.870 0.058 0.000 0.987 49 L CA 0.045 54.911 54.840 0.045 0.000 0.828 49 L CB 1.816 43.900 42.059 0.041 0.000 1.249 49 L HN 0.899 nan 8.230 nan 0.000 0.409 50 T N -0.531 114.062 114.554 0.064 0.000 2.944 50 T HA 0.380 4.730 4.350 0.000 0.000 0.284 50 T C 0.699 175.431 174.700 0.053 0.000 1.010 50 T CA 0.020 62.158 62.100 0.064 0.000 1.025 50 T CB 1.205 70.113 68.868 0.067 0.000 1.079 50 T HN 0.658 nan 8.240 nan 0.000 0.516 51 D N 0.547 120.977 120.400 0.050 0.000 2.117 51 D HA -0.174 4.466 4.640 0.000 0.000 0.197 51 D C 1.922 178.244 176.300 0.035 0.000 0.987 51 D CA 0.976 55.001 54.000 0.041 0.000 0.829 51 D CB -0.363 40.459 40.800 0.037 0.000 0.961 51 D HN 0.641 nan 8.370 nan 0.000 0.460 52 R N 0.457 120.979 120.500 0.036 0.000 2.120 52 R HA -0.129 4.211 4.340 0.000 0.000 0.234 52 R C 1.274 177.594 176.300 0.033 0.000 1.123 52 R CA 1.379 57.498 56.100 0.032 0.000 0.975 52 R CB -0.061 30.258 30.300 0.031 0.000 0.866 52 R HN 0.045 nan 8.270 nan 0.000 0.446 53 D N 0.645 121.069 120.400 0.040 0.000 2.104 53 D HA -0.191 4.449 4.640 0.000 0.000 0.194 53 D C 1.877 178.198 176.300 0.034 0.000 0.994 53 D CA 1.439 55.463 54.000 0.041 0.000 0.830 53 D CB -0.176 40.653 40.800 0.048 0.000 0.959 53 D HN 0.325 nan 8.370 nan 0.000 0.452 54 I N 0.479 121.070 120.570 0.033 0.000 2.208 54 I HA -0.245 3.925 4.170 0.000 0.000 0.245 54 I C 2.415 178.546 176.117 0.023 0.000 1.097 54 I CA 0.675 61.991 61.300 0.028 0.000 1.363 54 I CB -0.161 37.855 38.000 0.027 0.000 1.051 54 I HN -0.088 nan 8.210 nan 0.000 0.413 55 V N 0.822 120.750 119.914 0.022 0.000 2.307 55 V HA -0.226 3.894 4.120 0.000 0.000 0.245 55 V C 2.251 178.356 176.094 0.018 0.000 1.045 55 V CA 1.492 63.803 62.300 0.018 0.000 1.024 55 V CB -0.315 31.519 31.823 0.017 0.000 0.651 55 V HN 0.274 nan 8.190 nan 0.000 0.449 56 I N -0.186 120.396 120.570 0.021 0.000 2.339 56 I HA -0.059 4.112 4.170 0.000 0.000 0.245 56 I C 2.205 178.334 176.117 0.021 0.000 1.096 56 I CA 1.475 62.787 61.300 0.020 0.000 1.408 56 I CB -1.015 36.998 38.000 0.022 0.000 1.092 56 I HN 0.315 nan 8.210 nan 0.000 0.423 57 K N 0.383 120.798 120.400 0.024 0.000 2.400 57 K HA 0.111 4.431 4.320 0.000 0.000 0.194 57 K C 1.822 178.435 176.600 0.023 0.000 1.033 57 K CA 0.634 56.936 56.287 0.025 0.000 1.021 57 K CB 0.296 32.813 32.500 0.030 0.000 0.808 57 K HN 0.349 nan 8.250 nan 0.000 0.505 58 G N 1.015 109.828 108.800 0.022 0.000 2.651 58 G HA2 -0.022 3.938 3.960 0.000 0.000 0.226 58 G HA3 -0.022 3.938 3.960 0.000 0.000 0.226 58 G C 1.277 176.186 174.900 0.016 0.000 1.542 58 G CA -0.277 44.835 45.100 0.019 0.000 0.868 58 G HN -0.036 nan 8.290 nan 0.000 0.588 59 L N 1.142 122.373 121.223 0.014 0.000 2.012 59 L HA -0.087 4.253 4.340 0.000 0.000 0.210 59 L C 3.328 180.205 176.870 0.011 0.000 1.073 59 L CA 1.394 56.240 54.840 0.011 0.000 0.748 59 L CB -0.535 41.529 42.059 0.010 0.000 0.891 59 L HN 0.325 nan 8.230 nan 0.000 0.431 60 A N -0.100 122.728 122.820 0.012 0.000 2.067 60 A HA -0.000 4.320 4.320 0.000 0.000 0.219 60 A C 2.286 179.876 177.584 0.011 0.000 1.158 60 A CA 1.425 53.469 52.037 0.011 0.000 0.661 60 A CB -0.482 18.525 19.000 0.012 0.000 0.801 60 A HN 0.407 nan 8.150 nan 0.000 0.452 61 A N -1.784 121.043 122.820 0.013 0.000 2.251 61 A HA 0.431 4.751 4.320 0.000 0.000 0.209 61 A C 1.701 179.292 177.584 0.011 0.000 1.187 61 A CA 1.062 53.106 52.037 0.013 0.000 0.823 61 A CB -0.872 18.137 19.000 0.015 0.000 0.846 61 A HN 1.791 nan 8.150 nan 0.000 0.486 62 G N -1.027 107.779 108.800 0.010 0.000 2.143 62 G HA2 -0.219 3.741 3.960 0.000 0.000 0.249 62 G HA3 -0.219 3.741 3.960 0.000 0.000 0.249 62 G C 0.088 174.994 174.900 0.010 0.000 0.981 62 G CA 0.349 45.455 45.100 0.009 0.000 0.665 62 G HN 0.450 nan 8.290 nan 0.000 0.528 63 L N 0.613 121.843 121.223 0.011 0.000 2.395 63 L HA 0.422 4.762 4.340 0.000 0.000 0.269 63 L C 0.356 177.233 176.870 0.011 0.000 1.133 63 L CA -0.789 54.059 54.840 0.012 0.000 0.812 63 L CB 0.814 42.882 42.059 0.016 0.000 1.125 63 L HN 0.087 nan 8.230 nan 0.000 0.452 64 D N 4.376 124.782 120.400 0.010 0.000 2.339 64 D HA 0.111 4.751 4.640 0.000 0.000 0.241 64 D C -1.461 174.844 176.300 0.008 0.000 1.183 64 D CA -2.073 51.931 54.000 0.008 0.000 0.859 64 D CB 1.418 42.222 40.800 0.006 0.000 1.067 64 D HN 0.233 nan 8.370 nan 0.000 0.484 65 P HA -0.124 nan 4.420 nan 0.000 0.223 65 P C 0.520 177.821 177.300 0.002 0.000 1.144 65 P CA 0.668 63.771 63.100 0.005 0.000 0.783 65 P CB 0.495 32.196 31.700 0.001 0.000 0.771 66 N N -1.105 117.595 118.700 -0.000 0.000 2.412 66 N HA 0.008 4.748 4.740 0.000 0.000 0.184 66 N C 1.305 176.817 175.510 0.005 0.000 1.101 66 N CA 0.867 53.916 53.050 -0.003 0.000 0.881 66 N CB 0.134 38.617 38.487 -0.006 0.000 0.969 66 N HN 0.189 nan 8.380 nan 0.000 0.459 67 T N 0.056 114.616 114.554 0.010 0.000 3.151 67 T HA 0.258 4.608 4.350 0.000 0.000 0.239 67 T C 0.733 175.448 174.700 0.024 0.000 0.979 67 T CA -0.105 62.004 62.100 0.015 0.000 1.194 67 T CB 0.160 69.036 68.868 0.012 0.000 0.982 67 T HN 0.163 nan 8.240 nan 0.000 0.428 68 A N 2.831 125.665 122.820 0.024 0.000 2.531 68 A HA 0.452 4.772 4.320 0.000 0.000 0.236 68 A C 0.796 178.403 177.584 0.039 0.000 1.062 68 A CA 0.090 52.145 52.037 0.031 0.000 0.760 68 A CB -0.216 18.800 19.000 0.026 0.000 0.995 68 A HN 0.506 nan 8.150 nan 0.000 0.501 69 T N -1.145 113.439 114.554 0.050 0.000 2.952 69 T HA 0.611 4.961 4.350 0.000 0.000 0.286 69 T C 1.141 175.869 174.700 0.047 0.000 1.024 69 T CA -0.128 62.008 62.100 0.059 0.000 1.029 69 T CB 1.572 70.493 68.868 0.088 0.000 1.094 69 T HN 1.237 nan 8.240 nan 0.000 0.515 70 A N 1.151 123.998 122.820 0.045 0.000 1.933 70 A HA 0.182 4.502 4.320 0.000 0.000 0.218 70 A C 2.388 179.989 177.584 0.028 0.000 1.175 70 A CA 1.719 53.778 52.037 0.037 0.000 0.628 70 A CB -1.620 17.404 19.000 0.040 0.000 0.814 70 A HN 1.122 nan 8.150 nan 0.000 0.444 71 G N -0.243 108.568 108.800 0.019 0.000 2.422 71 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 71 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 71 G C 1.340 176.260 174.900 0.034 0.000 1.146 71 G CA 0.958 46.072 45.100 0.023 0.000 0.769 71 G HN 0.691 nan 8.290 nan 0.000 0.547 72 E N -0.530 119.694 120.200 0.039 0.000 2.274 72 E HA 0.014 4.364 4.350 0.000 0.000 0.194 72 E C 1.765 178.384 176.600 0.031 0.000 0.996 72 E CA 0.240 56.662 56.400 0.037 0.000 0.840 72 E CB 0.040 29.765 29.700 0.041 0.000 0.772 72 E HN 0.314 nan 8.360 nan 0.000 0.491 73 L N -0.058 121.185 121.223 0.032 0.000 2.616 73 L HA 0.205 4.545 4.340 0.000 0.000 0.229 73 L C 0.790 177.681 176.870 0.034 0.000 1.110 73 L CA 0.063 54.922 54.840 0.033 0.000 0.884 73 L CB 0.064 42.144 42.059 0.035 0.000 1.115 73 L HN -0.054 nan 8.230 nan 0.000 0.481 79 Y N 6.811 127.035 120.300 -0.126 0.000 2.581 79 Y HA 0.825 5.374 4.550 -0.001 0.000 0.337 79 Y C -1.297 174.557 175.900 -0.077 0.000 1.108 79 Y CA -1.045 56.856 58.100 -0.331 0.000 1.033 79 Y CB 1.372 39.276 38.460 -0.928 0.000 1.318 79 Y HN 0.617 nan 8.280 nan 0.000 0.459 80 Y N 0.097 120.424 120.300 0.046 0.000 2.960 80 Y HA 0.717 5.267 4.550 0.000 0.000 0.361 80 Y C -2.000 173.921 175.900 0.036 0.000 1.318 80 Y CA -1.464 56.646 58.100 0.017 0.000 1.103 80 Y CB 0.308 38.739 38.460 -0.048 0.000 1.650 80 Y HN 1.012 nan 8.280 nan 0.000 0.436 81 V N -1.258 118.826 119.914 0.284 0.000 3.007 81 V HA 0.681 4.801 4.120 0.000 0.000 0.311 81 V C -1.004 175.242 176.094 0.253 0.000 1.120 81 V CA -0.658 61.745 62.300 0.172 0.000 0.980 81 V CB 1.770 33.636 31.823 0.072 0.000 1.033 81 V HN 1.017 nan 8.190 nan 0.000 0.429 82 D N 1.792 122.294 120.400 0.171 0.000 2.344 82 D HA 0.598 5.238 4.640 0.000 0.000 0.244 82 D C 1.252 177.579 176.300 0.045 0.000 1.134 82 D CA 0.453 54.515 54.000 0.104 0.000 0.930 82 D CB 1.999 42.842 40.800 0.072 0.000 1.175 82 D HN 0.964 nan 8.370 nan 0.000 0.437 83 A N 2.472 125.297 122.820 0.009 0.000 2.125 83 A HA -0.128 4.193 4.320 0.000 0.000 0.219 83 A C 1.859 179.438 177.584 -0.008 0.000 1.156 83 A CA 1.931 53.962 52.037 -0.009 0.000 0.671 83 A CB -1.259 17.724 19.000 -0.027 0.000 0.794 83 A HN 0.715 nan 8.150 nan 0.000 0.459 84 N N -0.268 118.431 118.700 -0.002 0.000 2.270 84 N HA 0.565 5.305 4.740 0.000 0.000 0.198 84 N C 0.659 176.170 175.510 0.002 0.000 1.117 84 N CA 0.632 53.681 53.050 -0.003 0.000 0.845 84 N CB -0.277 38.208 38.487 -0.004 0.000 0.980 84 N HN 0.781 nan 8.380 nan 0.000 0.486 85 A N 0.841 123.666 122.820 0.008 0.000 2.483 85 A HA 0.515 4.835 4.320 0.000 0.000 0.238 85 A C 1.115 178.700 177.584 0.001 0.000 1.070 85 A CA 0.320 52.363 52.037 0.009 0.000 0.770 85 A CB -0.102 18.908 19.000 0.017 0.000 1.008 85 A HN 0.941 nan 8.150 nan 0.000 0.497 86 S N 1.486 117.186 115.700 0.001 0.000 2.669 86 S HA 0.439 4.909 4.470 0.000 0.000 0.270 86 S C 1.109 175.707 174.600 -0.003 0.000 1.225 86 S CA -0.323 57.876 58.200 -0.001 0.000 0.991 86 S CB 0.424 63.624 63.200 0.000 0.000 0.987 86 S HN 0.509 nan 8.310 nan 0.000 0.552 87 I N 0.990 121.559 120.570 -0.002 0.000 2.226 87 I HA -0.240 3.930 4.170 0.000 0.000 0.245 87 I C 2.750 178.867 176.117 -0.000 0.000 1.100 87 I CA 1.465 62.764 61.300 -0.002 0.000 1.374 87 I CB -0.568 37.434 38.000 0.003 0.000 1.057 87 I HN 0.675 nan 8.210 nan 0.000 0.413 88 Q N 0.770 120.570 119.800 -0.000 0.000 2.061 88 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 88 Q C 2.075 178.074 176.000 -0.003 0.000 0.984 88 Q CA 1.793 57.595 55.803 -0.001 0.000 0.846 88 Q CB -0.233 28.505 28.738 -0.001 0.000 0.902 88 Q HN 0.493 nan 8.270 nan 0.000 0.421 89 E N -0.251 119.948 120.200 -0.002 0.000 2.106 89 E HA -0.144 4.206 4.350 0.000 0.000 0.192 89 E C 1.946 178.545 176.600 -0.002 0.000 0.984 89 E CA 1.066 57.464 56.400 -0.003 0.000 0.806 89 E CB -0.083 29.616 29.700 -0.001 0.000 0.750 89 E HN 0.380 nan 8.360 nan 0.000 0.458 90 M N 0.258 119.859 119.600 0.001 0.000 2.132 90 M HA -0.144 4.336 4.480 0.000 0.000 0.263 90 M C 2.246 178.548 176.300 0.003 0.000 1.065 90 M CA 1.265 56.568 55.300 0.005 0.000 1.122 90 M CB -0.184 32.418 32.600 0.003 0.000 1.365 90 M HN 0.144 nan 8.290 nan 0.000 0.411 91 L N 0.043 121.265 121.223 -0.001 0.000 2.083 91 L HA -0.233 4.107 4.340 0.000 0.000 0.209 91 L C 2.149 179.015 176.870 -0.007 0.000 1.083 91 L CA 0.813 55.651 54.840 -0.003 0.000 0.752 91 L CB -0.872 41.185 42.059 -0.003 0.000 0.899 91 L HN 0.362 nan 8.230 nan 0.000 0.433 92 N N -0.127 118.568 118.700 -0.007 0.000 2.084 92 N HA -0.144 4.596 4.740 0.000 0.000 0.190 92 N C 1.890 177.397 175.510 -0.005 0.000 1.030 92 N CA 1.281 54.325 53.050 -0.010 0.000 0.849 92 N CB -0.466 38.015 38.487 -0.011 0.000 1.012 92 N HN 0.121 nan 8.380 nan 0.000 0.423 93 V N 1.603 121.521 119.914 0.007 0.000 2.427 93 V HA -0.162 3.958 4.120 0.000 0.000 0.248 93 V C 2.313 178.421 176.094 0.023 0.000 1.051 93 V CA 1.303 63.628 62.300 0.041 0.000 1.048 93 V CB -0.430 31.407 31.823 0.023 0.000 0.666 93 V HN 0.264 nan 8.190 nan 0.000 0.456 94 M N -0.592 119.000 119.600 -0.013 0.000 2.175 94 M HA -0.160 4.320 4.480 0.000 0.000 0.264 94 M C 2.192 178.465 176.300 -0.045 0.000 1.063 94 M CA 1.761 57.036 55.300 -0.042 0.000 1.119 94 M CB -0.430 32.156 32.600 -0.022 0.000 1.377 94 M HN 0.388 nan 8.290 nan 0.000 0.415 95 E N 0.246 120.425 120.200 -0.034 0.000 2.107 95 E HA -0.164 4.186 4.350 0.000 0.000 0.191 95 E C 1.820 178.378 176.600 -0.070 0.000 0.982 95 E CA 0.968 57.341 56.400 -0.044 0.000 0.809 95 E CB -0.111 29.569 29.700 -0.034 0.000 0.756 95 E HN 0.573 nan 8.360 nan 0.000 0.459 96 E N 0.132 120.284 120.200 -0.080 0.000 2.106 96 E HA -0.129 4.221 4.350 0.000 0.000 0.192 96 E C 1.654 178.068 176.600 -0.310 0.000 0.984 96 E CA 0.770 57.070 56.400 -0.167 0.000 0.806 96 E CB 0.053 29.658 29.700 -0.158 0.000 0.750 96 E HN 0.364 nan 8.360 nan 0.000 0.458 97 H N -0.847 118.107 119.070 -0.194 0.000 2.586 97 H HA 0.095 4.652 4.556 0.001 0.000 0.273 97 H C 0.649 175.838 175.328 -0.231 0.000 0.997 97 H CA 0.868 56.751 56.048 -0.275 0.000 1.177 97 H CB 0.743 30.146 29.762 -0.598 0.000 1.471 97 H HN 0.151 nan 8.280 nan 0.000 0.538 98 Q N 0.265 120.012 119.800 -0.088 0.000 2.452 98 Q HA -0.100 4.240 4.340 0.000 0.000 0.318 98 Q C -0.006 175.956 176.000 -0.063 0.000 1.386 98 Q CA 0.911 56.675 55.803 -0.065 0.000 0.872 98 Q CB -3.099 25.608 28.738 -0.053 0.000 1.151 98 Q HN 0.438 nan 8.270 nan 0.000 0.417 99 V N -3.856 116.007 119.914 -0.085 0.000 3.102 99 V HA 0.943 5.063 4.120 0.000 0.000 0.312 99 V C 0.522 176.598 176.094 -0.031 0.000 1.135 99 V CA -0.875 61.384 62.300 -0.067 0.000 1.022 99 V CB 2.317 34.051 31.823 -0.147 0.000 1.056 99 V HN 0.409 nan 8.190 nan 0.000 0.436 100 R N 0.148 120.651 120.500 0.005 0.000 2.437 100 R HA 0.438 4.778 4.340 0.000 0.000 0.257 100 R C 0.191 176.512 176.300 0.035 0.000 0.927 100 R CA -0.050 56.060 56.100 0.016 0.000 1.078 100 R CB 0.367 30.679 30.300 0.020 0.000 1.161 100 R HN 0.698 nan 8.270 nan 0.000 0.529 101 R N 0.290 120.826 120.500 0.061 0.000 2.621 101 R HA 0.609 4.949 4.340 0.000 0.000 0.292 101 R C -1.232 175.164 176.300 0.159 0.000 0.969 101 R CA -0.603 55.550 56.100 0.089 0.000 0.887 101 R CB 2.792 33.147 30.300 0.093 0.000 1.180 101 R HN -0.218 nan 8.270 nan 0.000 0.450 102 V N 3.938 123.931 119.914 0.132 0.000 2.733 102 V HA 0.359 4.479 4.120 0.000 0.000 0.306 102 V C -2.489 173.666 176.094 0.101 0.000 1.084 102 V CA -2.064 60.344 62.300 0.181 0.000 0.905 102 V CB 2.351 34.260 31.823 0.144 0.000 1.010 102 V HN 0.671 nan 8.190 nan 0.000 0.424 103 P HA 0.314 nan 4.420 nan 0.000 0.275 103 P C -0.915 176.425 177.300 0.067 0.000 1.227 103 P CA -0.145 62.970 63.100 0.025 0.000 0.781 103 P CB 0.883 32.562 31.700 -0.035 0.000 0.906 104 V N 4.802 124.727 119.914 0.018 0.000 2.459 104 V HA 0.389 4.509 4.120 0.000 0.000 0.295 104 V C 0.187 176.263 176.094 -0.030 0.000 1.029 104 V CA -0.480 61.834 62.300 0.022 0.000 0.874 104 V CB 1.345 33.166 31.823 -0.003 0.000 0.985 104 V HN 0.385 nan 8.190 nan 0.000 0.438 105 I N 3.146 123.694 120.570 -0.036 0.000 2.603 105 I HA 0.661 4.831 4.170 0.000 0.000 0.300 105 I C -0.011 176.046 176.117 -0.100 0.000 1.017 105 I CA -0.276 60.947 61.300 -0.128 0.000 1.098 105 I CB 1.947 39.759 38.000 -0.313 0.000 1.279 105 I HN 0.666 nan 8.210 nan 0.000 0.437 106 S N 3.642 119.266 115.700 -0.128 0.000 2.566 106 S HA 0.339 4.809 4.470 0.000 0.000 0.273 106 S C -0.631 173.857 174.600 -0.186 0.000 1.157 106 S CA -0.337 57.784 58.200 -0.132 0.000 0.938 106 S CB 0.820 63.967 63.200 -0.088 0.000 1.087 106 S HN 0.616 nan 8.310 nan 0.000 0.474 107 E N 4.089 124.112 120.200 -0.294 0.000 2.360 107 E HA -0.203 4.147 4.350 0.000 0.000 0.238 107 E C -0.084 176.269 176.600 -0.411 0.000 1.186 107 E CA 1.405 57.551 56.400 -0.423 0.000 0.719 107 E CB -1.872 27.725 29.700 -0.171 0.000 1.236 107 E HN 0.935 nan 8.360 nan 0.000 0.386 108 H N -3.460 115.563 119.070 -0.078 0.000 3.211 108 H HA -0.210 4.346 4.556 -0.000 0.000 0.240 108 H C 0.449 175.707 175.328 -0.117 0.000 1.148 108 H CA 1.817 57.803 56.048 -0.103 0.000 1.160 108 H CB -1.409 28.313 29.762 -0.067 0.000 1.232 108 H HN 0.426 nan 8.280 nan 0.000 0.321 109 R N 0.182 120.642 120.500 -0.066 0.000 2.803 109 R HA 0.549 4.889 4.340 0.000 0.000 0.276 109 R C -0.084 176.151 176.300 -0.110 0.000 0.978 109 R CA -1.292 54.763 56.100 -0.075 0.000 0.939 109 R CB 2.060 32.327 30.300 -0.055 0.000 1.179 109 R HN -0.037 nan 8.270 nan 0.000 0.472 110 L N 2.665 123.822 121.223 -0.110 0.000 2.410 110 L HA 0.069 4.409 4.340 0.000 0.000 0.273 110 L C 0.566 177.383 176.870 -0.088 0.000 1.144 110 L CA 0.382 55.156 54.840 -0.110 0.000 0.863 110 L CB 1.342 43.334 42.059 -0.111 0.000 1.140 110 L HN 0.709 nan 8.230 nan 0.000 0.463 111 V N 1.818 121.685 119.914 -0.078 0.000 3.604 111 V HA 0.810 4.930 4.120 0.000 0.000 0.277 111 V C 0.612 176.669 176.094 -0.061 0.000 1.399 111 V CA 0.490 62.750 62.300 -0.066 0.000 1.034 111 V CB -0.411 31.375 31.823 -0.060 0.000 0.824 111 V HN 1.012 nan 8.190 nan 0.000 0.439 112 G N 0.002 108.767 108.800 -0.060 0.000 2.320 112 G HA2 0.521 4.481 3.960 0.000 0.000 0.296 112 G HA3 0.521 4.481 3.960 0.000 0.000 0.296 112 G C -2.205 172.668 174.900 -0.045 0.000 1.306 112 G CA -0.503 44.564 45.100 -0.056 0.000 0.836 112 G HN 0.067 nan 8.290 nan 0.000 0.517 113 I N 0.302 120.848 120.570 -0.040 0.000 2.582 113 I HA 0.583 4.753 4.170 0.000 0.000 0.292 113 I C -0.472 175.634 176.117 -0.019 0.000 1.066 113 I CA -0.896 60.391 61.300 -0.022 0.000 1.053 113 I CB 1.660 39.648 38.000 -0.021 0.000 1.241 113 I HN 0.303 nan 8.210 nan 0.000 0.421 114 V N 4.342 124.253 119.914 -0.004 0.000 2.495 114 V HA 0.564 4.684 4.120 0.000 0.000 0.298 114 V C 0.279 176.378 176.094 0.009 0.000 1.031 114 V CA -0.494 61.797 62.300 -0.014 0.000 0.871 114 V CB 2.175 33.984 31.823 -0.023 0.000 0.988 114 V HN 0.932 nan 8.190 nan 0.000 0.432 115 T N -0.111 114.448 114.554 0.008 0.000 2.950 115 T HA 0.430 4.780 4.350 0.000 0.000 0.288 115 T C 0.807 175.520 174.700 0.021 0.000 1.035 115 T CA -0.441 61.673 62.100 0.023 0.000 1.028 115 T CB 2.048 70.934 68.868 0.029 0.000 1.109 115 T HN 0.674 nan 8.240 nan 0.000 0.514 116 E N 0.442 120.656 120.200 0.023 0.000 2.110 116 E HA -0.097 4.253 4.350 0.000 0.000 0.193 116 E C 2.244 178.862 176.600 0.030 0.000 0.988 116 E CA 1.150 57.562 56.400 0.021 0.000 0.804 116 E CB -0.471 29.239 29.700 0.017 0.000 0.745 116 E HN 0.797 nan 8.360 nan 0.000 0.458 117 A N 1.082 123.924 122.820 0.035 0.000 1.969 117 A HA -0.192 4.128 4.320 0.000 0.000 0.218 117 A C 1.731 179.358 177.584 0.072 0.000 1.169 117 A CA 1.637 53.701 52.037 0.044 0.000 0.635 117 A CB -0.351 18.673 19.000 0.039 0.000 0.810 117 A HN 0.239 nan 8.150 nan 0.000 0.445 118 D N 0.246 120.691 120.400 0.075 0.000 2.117 118 D HA -0.128 4.512 4.640 0.000 0.000 0.197 118 D C 1.872 178.271 176.300 0.165 0.000 0.987 118 D CA 1.233 55.309 54.000 0.128 0.000 0.829 118 D CB -0.331 40.485 40.800 0.026 0.000 0.961 118 D HN 0.537 nan 8.370 nan 0.000 0.460 119 I N 1.190 121.798 120.570 0.064 0.000 2.179 119 I HA -0.259 3.911 4.170 0.000 0.000 0.242 119 I C 2.531 178.704 176.117 0.093 0.000 1.088 119 I CA 1.049 62.382 61.300 0.055 0.000 1.357 119 I CB -0.300 37.714 38.000 0.022 0.000 1.051 119 I HN -0.080 nan 8.210 nan 0.000 0.409 120 A N 1.871 124.735 122.820 0.072 0.000 1.908 120 A HA -0.230 4.090 4.320 0.000 0.000 0.218 120 A C 2.368 179.988 177.584 0.059 0.000 1.181 120 A CA 2.009 54.079 52.037 0.055 0.000 0.627 120 A CB -0.702 18.321 19.000 0.038 0.000 0.818 120 A HN 0.557 nan 8.150 nan 0.000 0.445 121 R N -1.684 118.864 120.500 0.079 0.000 2.276 121 R HA -0.013 4.327 4.340 0.000 0.000 0.203 121 R C 1.028 177.298 176.300 -0.051 0.000 1.017 121 R CA 1.493 57.602 56.100 0.016 0.000 1.010 121 R CB -0.518 29.780 30.300 -0.004 0.000 0.900 121 R HN 0.579 nan 8.270 nan 0.000 0.469 122 H N 0.231 119.303 119.070 0.002 0.000 2.575 122 H HA 0.325 4.881 4.556 0.000 0.000 0.267 122 H C 0.062 175.391 175.328 0.001 0.000 0.966 122 H CA -0.112 55.937 56.048 0.001 0.000 1.165 122 H CB 0.383 30.146 29.762 0.001 0.000 1.433 122 H HN -0.023 nan 8.280 nan 0.000 0.544 123 L N 3.248 124.526 121.223 0.092 0.000 2.349 123 L HA 0.196 4.537 4.340 0.000 0.000 0.275 123 L C -1.257 175.628 176.870 0.024 0.000 1.115 123 L CA -1.880 52.992 54.840 0.053 0.000 0.820 123 L CB 0.586 42.669 42.059 0.040 0.000 1.135 123 L HN 0.206 nan 8.230 nan 0.000 0.445 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.104 63.100 0.006 0.000 0.800 124 P CB 0.000 31.705 31.700 0.008 0.000 0.726