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 1ilu_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMS FCTFPGHSAL MKGTLTLK 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 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 2 E N -0.147 120.024 120.200 -0.047 0.000 2.229 2 E HA 0.057 nan 4.350 nan 0.000 0.283 2 E C 0.105 176.655 176.600 -0.084 0.000 1.030 2 E CA 0.148 56.537 56.400 -0.018 0.000 0.836 2 E CB 0.484 30.173 29.700 -0.018 0.000 1.068 2 E HN 0.354 8.678 8.360 -0.061 0.000 0.401 3 c N 2.230 120.816 118.600 -0.023 0.000 4.378 3 c HA -0.337 nan 4.570 nan 0.000 0.279 3 c C -1.116 172.440 174.090 -0.890 0.000 1.481 3 c CA 0.378 56.594 56.329 -0.189 0.000 1.849 3 c CB -2.153 40.276 42.510 -0.135 0.000 1.542 3 c HN 0.944 9.255 8.230 0.135 0.000 0.743 4 S N -2.794 112.415 115.700 -0.818 0.000 2.588 4 S HA 0.670 nan 4.470 nan 0.000 0.275 4 S C -1.962 172.313 174.600 -0.541 0.000 1.130 4 S CA -0.814 56.855 58.200 -0.884 0.000 0.855 4 S CB 3.029 65.954 63.200 -0.458 0.000 1.116 4 S HN -0.893 7.091 8.310 -0.436 0.065 0.472 5 V N 0.095 119.779 119.914 -0.382 0.000 3.114 5 V HA 0.403 nan 4.120 nan 0.000 0.308 5 V C -2.439 173.555 176.094 -0.166 0.000 1.168 5 V CA -1.907 60.313 62.300 -0.133 0.000 1.015 5 V CB 4.532 36.389 31.823 0.055 0.000 1.050 5 V HN 0.640 8.549 8.190 -0.468 0.000 0.433 6 D N 4.320 124.652 120.400 -0.113 0.000 2.362 6 D HA 0.848 nan 4.640 nan 0.000 0.247 6 D C -1.733 174.509 176.300 -0.097 0.000 1.050 6 D CA -0.428 53.507 54.000 -0.108 0.000 0.839 6 D CB 2.373 43.130 40.800 -0.071 0.000 1.283 6 D HN -0.011 8.314 8.370 -0.075 0.000 0.477 7 I N 2.607 123.109 120.570 -0.113 0.000 2.656 7 I HA 0.344 nan 4.170 nan 0.000 0.292 7 I C -2.671 173.432 176.117 -0.023 0.000 1.144 7 I CA -1.455 59.782 61.300 -0.104 0.000 1.038 7 I CB 3.906 41.751 38.000 -0.259 0.000 1.244 7 I HN 0.710 8.849 8.210 -0.118 0.000 0.420 8 Q N 6.930 126.761 119.800 0.052 0.000 2.309 8 Q HA 0.713 nan 4.340 nan 0.000 0.264 8 Q C -1.227 174.901 176.000 0.212 0.000 1.008 8 Q CA -1.391 54.480 55.803 0.113 0.000 0.853 8 Q CB 3.609 32.396 28.738 0.081 0.000 1.314 8 Q HN 0.712 9.403 8.270 0.050 -0.390 0.448 9 G N 1.792 110.701 108.800 0.182 0.000 2.574 9 G HA2 0.494 nan 3.960 nan 0.000 0.306 9 G HA3 0.494 nan 3.960 nan 0.000 0.306 9 G C -2.309 172.488 174.900 -0.173 0.000 1.334 9 G CA -0.839 44.272 45.100 0.018 0.000 0.954 9 G HN 0.093 8.479 8.290 0.160 0.000 0.500 10 N N 2.912 121.523 118.700 -0.148 0.000 2.566 10 N HA 0.148 nan 4.740 nan 0.000 0.299 10 N C 0.761 176.259 175.510 -0.019 0.000 1.277 10 N CA -1.900 51.107 53.050 -0.071 0.000 0.965 10 N CB 1.769 40.252 38.487 -0.008 0.000 1.142 10 N HN -0.155 8.133 8.380 -0.153 0.000 0.596 11 D N -3.083 117.356 120.400 0.064 0.000 2.349 11 D HA -0.010 nan 4.640 nan 0.000 0.224 11 D C 0.247 176.543 176.300 -0.006 0.000 1.029 11 D CA 2.360 56.401 54.000 0.068 0.000 0.879 11 D CB -0.748 40.099 40.800 0.078 0.000 0.906 11 D HN 0.199 8.615 8.370 0.075 0.000 0.528 12 Q N -1.107 118.671 119.800 -0.036 0.000 2.225 12 Q HA 0.106 nan 4.340 nan 0.000 0.259 12 Q C -0.758 175.168 176.000 -0.122 0.000 0.872 12 Q CA -1.681 54.083 55.803 -0.064 0.000 1.042 12 Q CB -0.423 28.290 28.738 -0.043 0.000 1.142 12 Q HN -0.369 8.116 8.270 -0.034 -0.235 0.463 13 M N -3.724 115.773 119.600 -0.171 0.000 2.528 13 M HA -0.546 nan 4.480 nan 0.000 0.174 13 M C -1.419 174.675 176.300 -0.343 0.000 1.045 13 M CA 1.522 56.627 55.300 -0.325 0.000 0.599 13 M CB -2.273 30.057 32.600 -0.450 0.000 1.135 13 M HN -0.151 7.963 8.290 -0.116 0.106 0.832 14 Q N -1.413 118.207 119.800 -0.301 0.000 2.347 14 Q HA 0.331 nan 4.340 nan 0.000 0.271 14 Q C -1.531 174.360 176.000 -0.181 0.000 1.064 14 Q CA -1.864 53.819 55.803 -0.201 0.000 0.800 14 Q CB 3.734 32.426 28.738 -0.076 0.000 1.304 14 Q HN -0.513 7.812 8.270 -0.267 -0.216 0.438 15 F N 1.927 121.810 119.950 -0.111 0.000 2.375 15 F HA 0.216 nan 4.527 nan 0.000 0.333 15 F C 0.480 176.265 175.800 -0.025 0.000 1.104 15 F CA -1.350 56.611 58.000 -0.064 0.000 1.149 15 F CB 0.761 39.761 39.000 -0.001 0.000 1.190 15 F HN 0.176 8.463 8.300 -0.021 0.000 0.533 16 N N 0.122 118.940 118.700 0.197 0.000 2.409 16 N HA -0.215 nan 4.740 nan 0.000 0.179 16 N C -0.470 175.094 175.510 0.090 0.000 1.032 16 N CA 1.199 54.310 53.050 0.102 0.000 0.898 16 N CB 0.351 38.877 38.487 0.066 0.000 0.971 16 N HN 0.139 8.645 8.380 0.211 0.000 0.441 17 T N -0.379 114.235 114.554 0.100 0.000 2.916 17 T HA 0.191 nan 4.350 nan 0.000 0.292 17 T C -0.893 173.876 174.700 0.114 0.000 1.055 17 T CA -1.041 61.107 62.100 0.080 0.000 1.009 17 T CB 1.777 70.674 68.868 0.048 0.000 1.118 17 T HN -0.218 8.062 8.240 0.125 0.035 0.497 18 N N 1.305 120.065 118.700 0.100 0.000 2.159 18 N HA 0.079 nan 4.740 nan 0.000 0.217 18 N C -2.070 173.500 175.510 0.100 0.000 1.223 18 N CA -0.016 53.101 53.050 0.113 0.000 0.896 18 N CB 1.311 39.852 38.487 0.091 0.000 1.064 18 N HN 0.203 8.631 8.380 0.080 0.000 0.518 19 A N -0.674 122.200 122.820 0.090 0.000 2.517 19 A HA 0.518 nan 4.320 nan 0.000 0.297 19 A C -2.473 175.163 177.584 0.085 0.000 1.050 19 A CA 0.311 52.398 52.037 0.084 0.000 0.694 19 A CB 2.526 21.564 19.000 0.063 0.000 1.277 19 A HN -0.839 7.360 8.150 0.083 0.000 0.400 20 I N 2.182 122.807 120.570 0.092 0.000 2.569 20 I HA 0.224 nan 4.170 nan 0.000 0.296 20 I C -1.585 174.550 176.117 0.030 0.000 1.028 20 I CA -0.492 60.856 61.300 0.080 0.000 1.082 20 I CB 3.297 41.370 38.000 0.121 0.000 1.264 20 I HN 0.277 8.545 8.210 0.097 0.000 0.429 21 T N 6.526 121.084 114.554 0.008 0.000 2.812 21 T HA 0.437 nan 4.350 nan 0.000 0.282 21 T C -0.453 174.190 174.700 -0.095 0.000 0.990 21 T CA -0.329 61.759 62.100 -0.020 0.000 0.960 21 T CB 1.135 70.012 68.868 0.015 0.000 0.948 21 T HN 0.106 8.369 8.240 0.038 0.000 0.438 22 V N 7.847 127.659 119.914 -0.171 0.000 2.439 22 V HA 0.205 nan 4.120 nan 0.000 0.282 22 V C -1.273 174.773 176.094 -0.080 0.000 1.039 22 V CA -1.420 60.711 62.300 -0.281 0.000 0.913 22 V CB 1.719 33.308 31.823 -0.390 0.000 0.983 22 V HN 0.883 9.008 8.190 -0.108 0.000 0.460 23 D N 4.650 125.045 120.400 -0.009 0.000 2.308 23 D HA 0.076 nan 4.640 nan 0.000 0.251 23 D C 0.891 177.200 176.300 0.015 0.000 1.127 23 D CA -0.268 53.746 54.000 0.023 0.000 0.876 23 D CB 1.007 41.839 40.800 0.053 0.000 1.176 23 D HN 0.381 8.772 8.370 0.034 0.000 0.446 24 K N 5.677 126.085 120.400 0.013 0.000 2.362 24 K HA -0.178 nan 4.320 nan 0.000 0.200 24 K C 0.947 177.556 176.600 0.015 0.000 1.046 24 K CA 2.121 58.416 56.287 0.014 0.000 0.952 24 K CB 0.040 32.550 32.500 0.018 0.000 0.753 24 K HN 0.196 8.454 8.250 0.014 0.000 0.466 25 S N -0.689 115.021 115.700 0.016 0.000 2.447 25 S HA -0.154 nan 4.470 nan 0.000 0.233 25 S C 0.576 175.181 174.600 0.009 0.000 1.006 25 S CA 0.923 59.130 58.200 0.011 0.000 0.957 25 S CB 0.265 63.472 63.200 0.011 0.000 0.773 25 S HN -0.702 7.794 8.310 0.018 -0.175 0.507 26 c N 2.326 120.937 118.600 0.017 0.000 2.637 26 c HA -0.028 nan 4.570 nan 0.000 0.418 26 c C 0.628 174.714 174.090 -0.007 0.000 1.319 26 c CA 1.557 57.894 56.329 0.013 0.000 1.949 26 c CB 0.492 43.040 42.510 0.063 0.000 2.639 26 c HN -0.502 7.691 8.230 0.026 0.053 0.594 27 K N 3.111 123.496 120.400 -0.025 0.000 2.128 27 K HA -0.107 nan 4.320 nan 0.000 0.202 27 K C -1.109 175.455 176.600 -0.060 0.000 1.050 27 K CA 2.115 58.383 56.287 -0.032 0.000 0.966 27 K CB 0.564 33.046 32.500 -0.029 0.000 0.759 27 K HN 0.455 8.688 8.250 -0.029 0.000 0.454 28 Q N -3.195 116.549 119.800 -0.094 0.000 2.387 28 Q HA 0.454 nan 4.340 nan 0.000 0.273 28 Q C -0.998 174.870 176.000 -0.220 0.000 1.089 28 Q CA -1.176 54.527 55.803 -0.166 0.000 0.824 28 Q CB 3.725 32.377 28.738 -0.143 0.000 1.367 28 Q HN -0.666 7.554 8.270 -0.084 0.000 0.443 29 F N 2.932 122.494 119.950 -0.648 0.000 2.540 29 F HA 0.335 nan 4.527 nan 0.000 0.317 29 F C -2.186 173.260 175.800 -0.590 0.000 1.104 29 F CA -1.349 56.266 58.000 -0.642 0.000 0.913 29 F CB 4.218 42.717 39.000 -0.835 0.000 1.170 29 F HN 0.744 8.647 8.300 -0.662 0.000 0.450 30 T N 8.138 122.174 114.554 -0.862 0.000 2.797 30 T HA 0.572 nan 4.350 nan 0.000 0.279 30 T C -1.984 172.418 174.700 -0.496 0.000 0.991 30 T CA -0.598 61.200 62.100 -0.503 0.000 0.979 30 T CB 1.572 70.204 68.868 -0.393 0.000 0.943 30 T HN 0.679 8.154 8.240 -1.276 0.000 0.444 31 V N 5.548 125.277 119.914 -0.307 0.000 2.384 31 V HA 0.427 nan 4.120 nan 0.000 0.287 31 V C -1.444 174.460 176.094 -0.317 0.000 1.020 31 V CA -1.306 60.746 62.300 -0.414 0.000 0.850 31 V CB 1.435 32.752 31.823 -0.843 0.000 0.987 31 V HN 0.636 8.704 8.190 -0.203 0.000 0.436 32 N N 6.911 125.452 118.700 -0.265 0.000 2.476 32 N HA 0.577 nan 4.740 nan 0.000 0.257 32 N C -2.336 173.093 175.510 -0.136 0.000 0.970 32 N CA -0.674 52.276 53.050 -0.167 0.000 0.938 32 N CB 2.313 40.719 38.487 -0.134 0.000 1.144 32 N HN 0.056 8.269 8.380 -0.279 0.000 0.500 33 L N 5.568 126.744 121.223 -0.079 0.000 2.307 33 L HA 0.677 nan 4.340 nan 0.000 0.282 33 L C -2.214 174.690 176.870 0.056 0.000 1.051 33 L CA -1.722 53.114 54.840 -0.006 0.000 0.804 33 L CB 2.415 44.511 42.059 0.060 0.000 1.197 33 L HN 0.723 8.813 8.230 -0.063 0.103 0.431 34 S N 5.553 121.305 115.700 0.087 0.000 2.568 34 S HA 0.644 nan 4.470 nan 0.000 0.293 34 S C -1.955 172.769 174.600 0.207 0.000 1.089 34 S CA -1.117 57.155 58.200 0.119 0.000 0.945 34 S CB 2.708 65.953 63.200 0.076 0.000 1.077 34 S HN 0.528 8.885 8.310 0.079 0.000 0.485 35 H N 2.725 121.858 119.070 0.104 0.000 2.725 35 H HA 0.562 nan 4.556 nan 0.000 0.283 35 H C -2.322 173.054 175.328 0.080 0.000 1.110 35 H CA -2.920 53.203 56.048 0.125 0.000 1.289 35 H CB 1.714 31.548 29.762 0.120 0.000 1.400 35 H HN 0.184 8.609 8.280 0.240 0.000 0.493 36 P HA -0.029 nan 4.420 nan 0.000 0.268 36 P C -0.912 176.556 177.300 0.280 0.000 1.205 36 P CA 0.462 63.687 63.100 0.209 0.000 0.771 36 P CB 0.566 32.338 31.700 0.120 0.000 0.858 37 G N 1.114 110.005 108.800 0.151 0.000 2.250 37 G HA2 -0.183 nan 3.960 nan 0.000 0.252 37 G HA3 -0.183 nan 3.960 nan 0.000 0.252 37 G C -1.654 173.269 174.900 0.037 0.000 1.325 37 G CA -0.294 44.872 45.100 0.110 0.000 1.091 37 G HN -0.296 8.056 8.290 0.103 0.000 0.476 38 N N -1.269 117.437 118.700 0.011 0.000 2.036 38 N HA 0.115 nan 4.740 nan 0.000 0.228 38 N C -0.722 174.758 175.510 -0.049 0.000 1.368 38 N CA -0.076 52.960 53.050 -0.023 0.000 0.846 38 N CB 2.486 40.970 38.487 -0.006 0.000 1.145 38 N HN -0.055 8.687 8.380 0.035 -0.342 0.502 39 L N 1.928 123.116 121.223 -0.058 0.000 2.334 39 L HA 0.486 nan 4.340 nan 0.000 0.277 39 L C -1.564 175.221 176.870 -0.142 0.000 1.075 39 L CA -2.554 52.244 54.840 -0.069 0.000 0.804 39 L CB 0.388 42.427 42.059 -0.033 0.000 1.174 39 L HN -0.698 7.826 8.230 -0.030 -0.312 0.438 40 P HA 0.098 nan 4.420 nan 0.000 0.274 40 P C 0.103 177.351 177.300 -0.086 0.000 1.256 40 P CA -1.113 61.934 63.100 -0.089 0.000 0.795 40 P CB 0.822 32.504 31.700 -0.030 0.000 1.038 41 K N 0.399 120.774 120.400 -0.042 0.000 2.044 41 K HA -0.450 nan 4.320 nan 0.000 0.210 41 K C 1.222 177.911 176.600 0.149 0.000 1.049 41 K CA 4.130 60.435 56.287 0.029 0.000 0.927 41 K CB -0.150 32.396 32.500 0.077 0.000 0.713 41 K HN 0.557 8.785 8.250 -0.036 0.000 0.443 42 N N -4.949 113.857 118.700 0.176 0.000 2.521 42 N HA -0.131 nan 4.740 nan 0.000 0.188 42 N C 0.470 176.166 175.510 0.310 0.000 1.146 42 N CA 1.742 54.974 53.050 0.303 0.000 0.893 42 N CB -0.375 38.222 38.487 0.183 0.000 0.975 42 N HN 0.006 8.452 8.380 0.108 0.000 0.451 43 V N -1.908 118.072 119.914 0.110 0.000 2.854 43 V HA 0.110 nan 4.120 nan 0.000 0.236 43 V C -0.853 175.140 176.094 -0.168 0.000 1.157 43 V CA 2.256 64.585 62.300 0.049 0.000 1.187 43 V CB 1.581 33.416 31.823 0.019 0.000 0.949 43 V HN -0.347 7.678 8.190 0.032 0.184 0.488 44 M N -0.314 119.119 119.600 -0.277 0.000 3.200 44 M HA 0.332 nan 4.480 nan 0.000 0.335 44 M C -1.751 174.216 176.300 -0.555 0.000 1.446 44 M CA -2.122 52.945 55.300 -0.389 0.000 0.691 44 M CB 1.016 33.533 32.600 -0.138 0.000 1.409 44 M HN 0.245 8.422 8.290 -0.187 0.000 0.488 45 G N 0.128 108.465 108.800 -0.771 0.000 2.442 45 G HA2 0.126 nan 3.960 nan 0.000 0.249 45 G HA3 0.126 nan 3.960 nan 0.000 0.249 45 G C -0.825 173.867 174.900 -0.346 0.000 1.263 45 G CA -0.215 44.675 45.100 -0.350 0.000 0.846 45 G HN -0.382 7.228 8.290 -1.133 0.000 0.555 46 H N 2.614 121.816 119.070 0.219 0.000 2.821 46 H HA 0.412 nan 4.556 nan 0.000 0.373 46 H C -1.394 174.116 175.328 0.303 0.000 1.165 46 H CA -1.857 54.329 56.048 0.230 0.000 1.154 46 H CB 4.109 33.969 29.762 0.162 0.000 1.765 46 H HN 0.407 8.785 8.280 0.163 0.000 0.549 47 N N -0.198 118.787 118.700 0.475 0.000 2.697 47 N HA 0.457 nan 4.740 nan 0.000 0.272 47 N C -2.030 173.783 175.510 0.506 0.000 1.381 47 N CA -1.476 51.825 53.050 0.417 0.000 0.797 47 N CB 2.711 41.395 38.487 0.329 0.000 1.523 47 N HN -0.244 8.428 8.380 0.486 0.000 0.518 48 W N 0.184 121.589 121.300 0.175 0.000 2.619 48 W HA 0.232 nan 4.660 nan 0.000 0.327 48 W C -2.327 174.144 176.519 -0.080 0.000 1.027 48 W CA -0.857 56.510 57.345 0.037 0.000 1.233 48 W CB 2.371 31.773 29.460 -0.097 0.000 1.370 48 W HN 0.180 8.627 8.180 0.446 0.000 0.453 49 V N 8.660 128.183 119.914 -0.653 0.000 2.588 49 V HA 0.697 nan 4.120 nan 0.000 0.304 49 V C -2.332 172.937 176.094 -1.374 0.000 1.042 49 V CA -1.681 60.146 62.300 -0.788 0.000 0.877 49 V CB 2.482 33.899 31.823 -0.677 0.000 0.996 49 V HN 1.005 8.674 8.190 -0.869 0.000 0.425 50 L N 7.271 127.917 121.223 -0.962 0.000 2.325 50 L HA 0.921 nan 4.340 nan 0.000 0.278 50 L C -2.172 174.504 176.870 -0.323 0.000 1.023 50 L CA -1.534 52.829 54.840 -0.795 0.000 0.811 50 L CB 2.979 44.574 42.059 -0.772 0.000 1.249 50 L HN 0.498 8.372 8.230 -0.593 0.000 0.431 51 S N 3.510 119.171 115.700 -0.065 0.000 2.661 51 S HA 0.379 nan 4.470 nan 0.000 0.268 51 S C -1.532 173.216 174.600 0.247 0.000 1.162 51 S CA -0.976 57.294 58.200 0.115 0.000 0.817 51 S CB 2.377 65.704 63.200 0.212 0.000 1.141 51 S HN 0.469 8.756 8.310 -0.037 0.000 0.477 52 T N -5.096 109.609 114.554 0.251 0.000 2.802 52 T HA 0.230 nan 4.350 nan 0.000 0.305 52 T C 0.863 175.598 174.700 0.057 0.000 1.053 52 T CA -0.610 61.585 62.100 0.158 0.000 1.058 52 T CB 1.043 69.943 68.868 0.054 0.000 0.988 52 T HN 0.454 8.811 8.240 0.195 0.000 0.539 53 A N 1.584 124.382 122.820 -0.037 0.000 1.933 53 A HA -0.303 nan 4.320 nan 0.000 0.218 53 A C 1.885 179.441 177.584 -0.047 0.000 1.175 53 A CA 2.900 54.914 52.037 -0.038 0.000 0.628 53 A CB -0.770 18.187 19.000 -0.071 0.000 0.814 53 A HN 0.717 8.710 8.150 -0.129 0.079 0.444 54 A N -2.591 120.201 122.820 -0.047 0.000 1.968 54 A HA -0.162 nan 4.320 nan 0.000 0.217 54 A C 1.267 178.830 177.584 -0.036 0.000 1.169 54 A CA 2.350 54.362 52.037 -0.043 0.000 0.638 54 A CB -0.449 18.529 19.000 -0.037 0.000 0.812 54 A HN 0.213 8.317 8.150 -0.057 0.011 0.446 55 D N -1.902 118.490 120.400 -0.014 0.000 2.347 55 D HA 0.049 nan 4.640 nan 0.000 0.213 55 D C 1.413 177.686 176.300 -0.045 0.000 0.985 55 D CA 1.612 55.608 54.000 -0.007 0.000 0.879 55 D CB 0.198 41.020 40.800 0.037 0.000 0.919 55 D HN -0.655 7.619 8.370 0.003 0.097 0.526 56 M N 0.485 120.024 119.600 -0.102 0.000 2.073 56 M HA -0.526 nan 4.480 nan 0.000 0.258 56 M C 1.139 177.214 176.300 -0.375 0.000 1.070 56 M CA 4.652 59.751 55.300 -0.335 0.000 1.103 56 M CB -0.035 32.323 32.600 -0.403 0.000 1.321 56 M HN -0.717 7.488 8.290 -0.068 0.045 0.405 57 Q N -2.114 117.546 119.800 -0.233 0.000 2.170 57 Q HA -0.276 nan 4.340 nan 0.000 0.203 57 Q C 2.323 178.244 176.000 -0.133 0.000 0.976 57 Q CA 3.313 59.005 55.803 -0.185 0.000 0.858 57 Q CB -0.857 27.808 28.738 -0.122 0.000 0.907 57 Q HN 0.393 8.555 8.270 -0.180 0.000 0.433 58 G N -0.640 108.102 108.800 -0.097 0.000 2.404 58 G HA2 -0.328 nan 3.960 nan 0.000 0.215 58 G HA3 -0.328 nan 3.960 nan 0.000 0.215 58 G C 1.103 175.980 174.900 -0.039 0.000 1.174 58 G CA 1.974 47.042 45.100 -0.053 0.000 0.780 58 G HN -0.568 7.635 8.290 -0.099 0.027 0.537 59 V N 3.150 123.045 119.914 -0.032 0.000 2.295 59 V HA -0.413 nan 4.120 nan 0.000 0.246 59 V C 2.244 178.352 176.094 0.025 0.000 1.049 59 V CA 4.071 66.393 62.300 0.036 0.000 1.024 59 V CB -0.626 31.299 31.823 0.169 0.000 0.648 59 V HN -0.321 7.838 8.190 -0.051 0.000 0.447 60 V N -1.267 118.598 119.914 -0.082 0.000 2.255 60 V HA -0.529 nan 4.120 nan 0.000 0.247 60 V C 1.969 178.042 176.094 -0.034 0.000 1.051 60 V CA 5.052 67.310 62.300 -0.070 0.000 1.018 60 V CB -1.254 30.442 31.823 -0.211 0.000 0.641 60 V HN 0.020 8.089 8.190 -0.201 0.000 0.445 61 T N 2.108 116.633 114.554 -0.049 0.000 2.652 61 T HA -0.384 nan 4.350 nan 0.000 0.267 61 T C 1.766 176.462 174.700 -0.006 0.000 1.039 61 T CA 5.217 67.299 62.100 -0.030 0.000 1.153 61 T CB -0.626 68.218 68.868 -0.039 0.000 0.863 61 T HN 0.075 8.270 8.240 -0.075 0.000 0.428 62 D N 0.783 121.182 120.400 -0.001 0.000 2.224 62 D HA -0.081 nan 4.640 nan 0.000 0.205 62 D C 2.356 178.671 176.300 0.026 0.000 0.965 62 D CA 2.767 56.772 54.000 0.008 0.000 0.852 62 D CB -0.671 40.132 40.800 0.004 0.000 0.947 62 D HN -0.140 8.226 8.370 -0.007 0.000 0.494 63 G N -0.123 108.706 108.800 0.047 0.000 2.404 63 G HA2 -0.297 nan 3.960 nan 0.000 0.215 63 G HA3 -0.297 nan 3.960 nan 0.000 0.215 63 G C 0.696 175.699 174.900 0.172 0.000 1.174 63 G CA 1.760 46.916 45.100 0.093 0.000 0.780 63 G HN 0.073 8.373 8.290 0.040 0.015 0.537 64 M N 1.850 121.519 119.600 0.115 0.000 2.080 64 M HA -0.366 nan 4.480 nan 0.000 0.260 64 M C 2.294 178.676 176.300 0.137 0.000 1.068 64 M CA 3.294 58.663 55.300 0.115 0.000 1.109 64 M CB 0.036 32.630 32.600 -0.009 0.000 1.342 64 M HN -0.135 8.188 8.290 0.055 0.000 0.405 65 A N -2.385 120.470 122.820 0.059 0.000 2.067 65 A HA -0.132 nan 4.320 nan 0.000 0.219 65 A C 1.045 178.628 177.584 -0.002 0.000 1.158 65 A CA 2.387 54.439 52.037 0.024 0.000 0.661 65 A CB -0.723 18.280 19.000 0.005 0.000 0.801 65 A HN -0.074 8.100 8.150 0.041 0.000 0.452 66 S N -3.452 112.243 115.700 -0.009 0.000 2.489 66 S HA -0.062 nan 4.470 nan 0.000 0.228 66 S C -0.362 174.124 174.600 -0.190 0.000 0.995 66 S CA 0.800 58.954 58.200 -0.076 0.000 0.934 66 S CB 0.563 63.724 63.200 -0.065 0.000 0.771 66 S HN -0.550 7.612 8.310 0.034 0.168 0.522 67 G N -0.276 108.337 108.800 -0.311 0.000 2.781 67 G HA2 -0.314 nan 3.960 nan 0.000 0.683 67 G HA3 -0.314 nan 3.960 nan 0.000 0.683 67 G C -0.523 173.760 174.900 -1.028 0.000 1.390 67 G CA -0.548 44.214 45.100 -0.563 0.000 0.850 67 G HN -0.944 7.226 8.290 -0.149 0.031 0.557 68 L N 0.508 121.173 121.223 -0.930 0.000 2.083 68 L HA -0.185 nan 4.340 nan 0.000 0.209 68 L C 1.458 178.107 176.870 -0.368 0.000 1.083 68 L CA 2.766 57.170 54.840 -0.727 0.000 0.752 68 L CB -0.504 41.395 42.059 -0.268 0.000 0.899 68 L HN 0.298 8.164 8.230 -0.606 0.000 0.433 69 D N -2.098 118.139 120.400 -0.272 0.000 2.178 69 D HA -0.272 nan 4.640 nan 0.000 0.201 69 D C 0.861 177.072 176.300 -0.149 0.000 0.980 69 D CA 2.489 56.394 54.000 -0.158 0.000 0.842 69 D CB -1.086 39.642 40.800 -0.119 0.000 0.948 69 D HN 0.455 8.646 8.370 -0.281 0.010 0.472 70 K N -1.969 118.306 120.400 -0.208 0.000 2.410 70 K HA 0.121 nan 4.320 nan 0.000 0.200 70 K C -1.015 175.501 176.600 -0.141 0.000 1.023 70 K CA -1.337 54.861 56.287 -0.148 0.000 1.149 70 K CB -0.174 32.243 32.500 -0.138 0.000 0.859 70 K HN -0.696 7.248 8.250 -0.297 0.128 0.514 71 D N -1.922 118.374 120.400 -0.172 0.000 2.772 71 D HA -0.365 nan 4.640 nan 0.000 0.233 71 D C -0.692 175.626 176.300 0.031 0.000 1.143 71 D CA 1.408 55.378 54.000 -0.050 0.000 0.700 71 D CB -1.812 39.019 40.800 0.052 0.000 1.076 71 D HN -0.078 7.962 8.370 -0.219 0.199 0.430 72 Y N -8.139 112.124 120.300 -0.061 0.000 3.168 72 Y HA -0.497 nan 4.550 nan 0.000 0.207 72 Y C -1.742 174.131 175.900 -0.045 0.000 1.280 72 Y CA 1.484 59.537 58.100 -0.079 0.000 1.235 72 Y CB -2.351 36.039 38.460 -0.117 0.000 1.370 72 Y HN 0.068 7.975 8.280 -0.573 0.030 0.537 73 L N -2.667 118.566 121.223 0.016 0.000 2.493 73 L HA 0.173 nan 4.340 nan 0.000 0.265 73 L C -1.300 175.544 176.870 -0.042 0.000 0.954 73 L CA -1.554 53.277 54.840 -0.016 0.000 0.844 73 L CB 4.350 46.347 42.059 -0.104 0.000 1.302 73 L HN -0.902 7.295 8.230 -0.055 0.000 0.405 74 K N 5.485 125.871 120.400 -0.022 0.000 2.451 74 K HA 0.086 nan 4.320 nan 0.000 0.280 74 K C -1.708 174.872 176.600 -0.034 0.000 1.020 74 K CA -1.822 54.451 56.287 -0.024 0.000 1.008 74 K CB 0.416 32.911 32.500 -0.008 0.000 0.917 74 K HN 0.395 8.644 8.250 -0.002 0.000 0.478 75 P HA -0.142 nan 4.420 nan 0.000 0.267 75 P C -1.304 175.990 177.300 -0.009 0.000 1.200 75 P CA 0.428 63.514 63.100 -0.022 0.000 0.772 75 P CB 0.214 31.904 31.700 -0.018 0.000 0.855 76 D N -0.744 119.657 120.400 0.001 0.000 2.702 76 D HA -0.435 nan 4.640 nan 0.000 0.233 76 D C -1.032 175.276 176.300 0.014 0.000 1.164 76 D CA 1.324 55.332 54.000 0.014 0.000 0.638 76 D CB -0.823 39.985 40.800 0.014 0.000 1.041 76 D HN 0.126 8.497 8.370 0.002 0.000 0.422 77 D N -1.206 119.199 120.400 0.009 0.000 2.358 77 D HA 0.014 nan 4.640 nan 0.000 0.258 77 D C 1.370 177.686 176.300 0.026 0.000 1.223 77 D CA -0.214 53.795 54.000 0.014 0.000 0.886 77 D CB 0.594 41.399 40.800 0.008 0.000 1.120 77 D HN -0.464 7.889 8.370 -0.000 0.016 0.482 78 S N 6.237 121.953 115.700 0.026 0.000 2.442 78 S HA -0.153 nan 4.470 nan 0.000 0.236 78 S C 1.180 175.803 174.600 0.038 0.000 1.007 78 S CA 2.258 60.476 58.200 0.031 0.000 0.965 78 S CB 0.143 63.359 63.200 0.026 0.000 0.773 78 S HN 0.345 8.668 8.310 0.022 0.000 0.504 79 R N -0.660 119.864 120.500 0.040 0.000 2.210 79 R HA 0.040 nan 4.340 nan 0.000 0.203 79 R C -0.756 175.579 176.300 0.058 0.000 1.010 79 R CA 0.423 56.554 56.100 0.052 0.000 1.008 79 R CB 0.610 30.941 30.300 0.053 0.000 0.923 79 R HN -0.656 7.852 8.270 0.036 -0.216 0.469 80 V N 0.904 120.848 119.914 0.051 0.000 2.397 80 V HA -0.110 nan 4.120 nan 0.000 0.262 80 V C 0.216 176.325 176.094 0.024 0.000 1.047 80 V CA 1.256 63.580 62.300 0.040 0.000 1.003 80 V CB -0.785 31.065 31.823 0.045 0.000 1.037 80 V HN -0.736 7.440 8.190 0.046 0.042 0.480 81 I N 6.373 126.921 120.570 -0.037 0.000 2.353 81 I HA -0.166 nan 4.170 nan 0.000 0.248 81 I C -0.722 175.360 176.117 -0.058 0.000 1.119 81 I CA 2.453 63.711 61.300 -0.071 0.000 1.417 81 I CB 0.518 38.407 38.000 -0.186 0.000 1.078 81 I HN 0.507 8.678 8.210 -0.064 0.000 0.421 82 A N -5.430 117.342 122.820 -0.079 0.000 2.601 82 A HA 0.378 nan 4.320 nan 0.000 0.291 82 A C -3.152 174.486 177.584 0.089 0.000 1.075 82 A CA -0.233 51.801 52.037 -0.005 0.000 0.671 82 A CB 2.134 21.079 19.000 -0.092 0.000 1.277 82 A HN -0.842 7.234 8.150 -0.123 0.000 0.417 83 H N -3.348 115.788 119.070 0.111 0.000 3.094 83 H HA 0.619 nan 4.556 nan 0.000 0.335 83 H C -1.023 174.414 175.328 0.182 0.000 1.254 83 H CA -1.008 55.118 56.048 0.130 0.000 1.240 83 H CB 2.646 32.437 29.762 0.050 0.000 1.936 83 H HN -0.112 8.094 8.280 -0.123 0.000 0.536 84 T N -2.775 111.946 114.554 0.279 0.000 2.824 84 T HA 0.187 nan 4.350 nan 0.000 0.277 84 T C -0.143 174.742 174.700 0.307 0.000 0.975 84 T CA -1.499 60.714 62.100 0.188 0.000 0.966 84 T CB 1.375 70.363 68.868 0.201 0.000 1.054 84 T HN 0.328 8.799 8.240 0.385 0.000 0.533 85 K N -0.280 120.251 120.400 0.218 0.000 2.187 85 K HA -0.020 nan 4.320 nan 0.000 0.247 85 K C -0.824 175.913 176.600 0.228 0.000 1.019 85 K CA 0.184 56.602 56.287 0.220 0.000 0.893 85 K CB 0.858 33.446 32.500 0.147 0.000 1.025 85 K HN -0.055 8.557 8.250 0.144 -0.275 0.500 86 L N 1.206 122.557 121.223 0.213 0.000 2.265 86 L HA 0.254 nan 4.340 nan 0.000 0.288 86 L C -0.725 176.264 176.870 0.198 0.000 1.058 86 L CA -0.411 54.574 54.840 0.242 0.000 0.809 86 L CB 0.901 43.122 42.059 0.270 0.000 1.179 86 L HN -0.258 8.351 8.230 0.183 -0.269 0.429 87 I N 1.529 122.222 120.570 0.206 0.000 2.693 87 I HA 0.592 nan 4.170 nan 0.000 0.303 87 I C -1.260 174.925 176.117 0.114 0.000 1.025 87 I CA -2.439 58.951 61.300 0.150 0.000 1.086 87 I CB 3.180 41.273 38.000 0.154 0.000 1.268 87 I HN 0.776 9.140 8.210 0.256 0.000 0.440 88 G N -0.127 108.662 108.800 -0.017 0.000 2.557 88 G HA2 0.568 nan 3.960 nan 0.000 0.302 88 G HA3 0.568 nan 3.960 nan 0.000 0.302 88 G C -0.679 173.961 174.900 -0.434 0.000 1.311 88 G CA -2.115 42.840 45.100 -0.242 0.000 1.030 88 G HN -0.148 8.422 8.290 0.003 -0.278 0.509 89 S N 0.150 115.449 115.700 -0.669 0.000 2.572 89 S HA -0.212 nan 4.470 nan 0.000 0.279 89 S C 1.295 175.805 174.600 -0.149 0.000 1.341 89 S CA 0.883 58.814 58.200 -0.449 0.000 1.043 89 S CB -0.035 62.966 63.200 -0.332 0.000 0.887 89 S HN -0.429 7.511 8.310 -0.617 0.000 0.516 90 G N 4.035 112.808 108.800 -0.045 0.000 2.205 90 G HA2 -0.340 nan 3.960 nan 0.000 0.261 90 G HA3 -0.340 nan 3.960 nan 0.000 0.261 90 G C -0.613 174.294 174.900 0.011 0.000 0.980 90 G CA 0.299 45.395 45.100 -0.006 0.000 0.632 90 G HN 0.321 8.608 8.290 -0.006 0.000 0.533 91 E N 1.636 121.845 120.200 0.016 0.000 2.242 91 E HA 0.135 nan 4.350 nan 0.000 0.275 91 E C -1.731 174.910 176.600 0.069 0.000 1.002 91 E CA -0.730 55.692 56.400 0.036 0.000 0.841 91 E CB 1.636 31.357 29.700 0.034 0.000 1.109 91 E HN -0.584 7.686 8.360 -0.004 0.087 0.394 92 K N 1.215 121.648 120.400 0.054 0.000 2.375 92 K HA 0.525 nan 4.320 nan 0.000 0.249 92 K C -1.899 174.727 176.600 0.044 0.000 0.942 92 K CA -0.908 55.410 56.287 0.051 0.000 0.806 92 K CB 2.343 34.860 32.500 0.028 0.000 1.227 92 K HN -0.057 8.217 8.250 0.041 0.000 0.430 93 D N 3.145 123.569 120.400 0.039 0.000 2.615 93 D HA 0.375 nan 4.640 nan 0.000 0.267 93 D C -2.282 174.014 176.300 -0.006 0.000 1.236 93 D CA -0.814 53.203 54.000 0.028 0.000 0.839 93 D CB 3.642 44.480 40.800 0.064 0.000 1.380 93 D HN 0.292 8.685 8.370 0.037 0.000 0.433 94 S N -0.807 114.881 115.700 -0.021 0.000 2.651 94 S HA 0.830 nan 4.470 nan 0.000 0.279 94 S C -2.076 172.499 174.600 -0.042 0.000 1.148 94 S CA -1.373 56.791 58.200 -0.061 0.000 0.837 94 S CB 3.587 66.739 63.200 -0.080 0.000 1.138 94 S HN -0.024 8.283 8.310 -0.007 0.000 0.478 95 V N 0.302 120.185 119.914 -0.051 0.000 2.851 95 V HA 0.339 nan 4.120 nan 0.000 0.307 95 V C -2.565 173.550 176.094 0.035 0.000 1.129 95 V CA -0.536 61.766 62.300 0.004 0.000 0.932 95 V CB 3.865 35.718 31.823 0.050 0.000 1.024 95 V HN 0.082 8.215 8.190 -0.094 0.000 0.426 96 T N 8.419 122.998 114.554 0.041 0.000 2.807 96 T HA 0.815 nan 4.350 nan 0.000 0.279 96 T C -0.576 174.202 174.700 0.129 0.000 0.993 96 T CA -0.778 61.321 62.100 -0.000 0.000 0.970 96 T CB 0.957 69.784 68.868 -0.070 0.000 0.950 96 T HN 0.157 8.414 8.240 0.028 0.000 0.441 97 F N 2.313 122.280 119.950 0.027 0.000 2.640 97 F HA 0.436 nan 4.527 nan 0.000 0.324 97 F C -2.269 173.557 175.800 0.044 0.000 1.077 97 F CA -2.881 55.142 58.000 0.039 0.000 0.965 97 F CB 2.562 41.602 39.000 0.067 0.000 1.351 97 F HN 0.385 8.487 8.300 -0.329 0.000 0.487 98 D N 0.227 120.719 120.400 0.154 0.000 2.264 98 D HA 0.172 nan 4.640 nan 0.000 0.250 98 D C 1.353 177.707 176.300 0.090 0.000 1.113 98 D CA 0.399 54.429 54.000 0.050 0.000 0.871 98 D CB 0.553 41.392 40.800 0.066 0.000 1.167 98 D HN -0.013 8.521 8.370 0.272 0.000 0.447 99 V N 4.167 124.074 119.914 -0.011 0.000 2.809 99 V HA -0.213 nan 4.120 nan 0.000 0.256 99 V C 1.295 177.415 176.094 0.042 0.000 1.080 99 V CA 2.879 65.190 62.300 0.018 0.000 1.102 99 V CB -0.513 31.295 31.823 -0.026 0.000 0.705 99 V HN 0.325 8.483 8.190 -0.054 0.000 0.475 100 S N -0.657 115.065 115.700 0.037 0.000 2.547 100 S HA -0.191 nan 4.470 nan 0.000 0.235 100 S C 0.932 175.560 174.600 0.046 0.000 0.980 100 S CA 2.722 60.944 58.200 0.037 0.000 0.941 100 S CB -0.645 62.573 63.200 0.030 0.000 0.763 100 S HN 0.352 8.660 8.310 0.028 0.018 0.532 101 K N -0.768 119.665 120.400 0.055 0.000 2.426 101 K HA -0.040 nan 4.320 nan 0.000 0.193 101 K C -0.408 176.185 176.600 -0.012 0.000 1.028 101 K CA 0.533 56.843 56.287 0.038 0.000 1.047 101 K CB 0.558 33.088 32.500 0.051 0.000 0.821 101 K HN -0.674 7.555 8.250 0.077 0.068 0.513 102 L N 0.279 121.485 121.223 -0.028 0.000 2.309 102 L HA 0.109 nan 4.340 nan 0.000 0.282 102 L C -0.834 176.105 176.870 0.116 0.000 1.036 102 L CA -0.884 53.893 54.840 -0.105 0.000 0.806 102 L CB 0.734 42.675 42.059 -0.197 0.000 1.220 102 L HN -0.551 7.538 8.230 0.019 0.152 0.429 103 K N 1.544 122.120 120.400 0.292 0.000 2.207 103 K HA 0.281 nan 4.320 nan 0.000 0.255 103 K C -1.050 175.664 176.600 0.189 0.000 0.941 103 K CA -2.631 53.774 56.287 0.197 0.000 0.825 103 K CB 1.074 33.664 32.500 0.150 0.000 1.119 103 K HN 0.246 8.825 8.250 0.548 0.000 0.430 104 E N 2.464 122.730 120.200 0.110 0.000 2.417 104 E HA -0.251 nan 4.350 nan 0.000 0.261 104 E C 0.896 177.523 176.600 0.046 0.000 1.000 104 E CA 1.356 57.801 56.400 0.076 0.000 0.919 104 E CB -0.133 29.598 29.700 0.051 0.000 0.955 104 E HN 0.336 8.750 8.360 0.091 0.000 0.455 105 G N 4.974 113.789 108.800 0.025 0.000 2.182 105 G HA2 -0.503 nan 3.960 nan 0.000 0.248 105 G HA3 -0.503 nan 3.960 nan 0.000 0.248 105 G C -0.828 174.043 174.900 -0.048 0.000 1.042 105 G CA 0.199 45.293 45.100 -0.009 0.000 0.775 105 G HN 0.593 8.905 8.290 0.036 0.000 0.501 106 E N -0.848 119.297 120.200 -0.092 0.000 2.288 106 E HA 0.210 nan 4.350 nan 0.000 0.268 106 E C -1.662 174.650 176.600 -0.480 0.000 0.885 106 E CA -1.404 54.851 56.400 -0.240 0.000 0.767 106 E CB 3.401 32.990 29.700 -0.186 0.000 1.220 106 E HN -0.320 8.011 8.360 -0.048 0.000 0.427 107 Q N 2.717 122.188 119.800 -0.549 0.000 2.307 107 Q HA 0.390 nan 4.340 nan 0.000 0.262 107 Q C -1.125 174.487 176.000 -0.647 0.000 0.961 107 Q CA -0.972 54.542 55.803 -0.482 0.000 0.882 107 Q CB 1.570 30.176 28.738 -0.220 0.000 1.264 107 Q HN 0.412 8.421 8.270 -0.434 0.000 0.446 108 Y N 2.388 122.687 120.300 -0.002 0.000 2.496 108 Y HA 0.761 nan 4.550 nan 0.000 0.331 108 Y C -0.601 175.298 175.900 -0.002 0.000 1.140 108 Y CA -2.091 56.002 58.100 -0.011 0.000 1.166 108 Y CB 2.680 41.122 38.460 -0.030 0.000 1.249 108 Y HN 0.162 8.365 8.280 -0.128 0.000 0.479 109 M N -0.241 119.460 119.600 0.168 0.000 2.501 109 M HA 0.499 nan 4.480 nan 0.000 0.293 109 M C -1.911 174.416 176.300 0.046 0.000 1.192 109 M CA -1.179 54.204 55.300 0.139 0.000 0.886 109 M CB 4.710 37.421 32.600 0.186 0.000 1.710 109 M HN 0.770 9.183 8.290 0.205 0.000 0.457 110 S N 0.506 116.168 115.700 -0.063 0.000 2.532 110 S HA 0.926 nan 4.470 nan 0.000 0.301 110 S C -1.551 172.927 174.600 -0.204 0.000 1.083 110 S CA -1.440 56.431 58.200 -0.549 0.000 1.025 110 S CB 2.050 64.909 63.200 -0.568 0.000 1.056 110 S HN 0.787 9.124 8.310 0.045 0.000 0.494 111 F N -4.156 115.644 119.950 -0.250 0.000 2.807 111 F HA 0.699 nan 4.527 nan 0.000 0.316 111 F C -2.363 173.521 175.800 0.140 0.000 1.162 111 F CA -1.653 56.372 58.000 0.042 0.000 0.910 111 F CB 2.066 41.060 39.000 -0.009 0.000 1.314 111 F HN 0.215 7.772 8.300 -1.238 0.000 0.454 112 C N 0.839 120.369 119.300 0.384 0.000 2.319 112 C HA 0.587 nan 4.460 nan 0.000 0.335 112 C C 0.058 175.244 174.990 0.327 0.000 1.274 112 C CA -1.869 57.337 59.018 0.313 0.000 1.806 112 C CB 2.072 29.914 27.740 0.171 0.000 2.329 112 C HN 0.141 8.599 8.230 0.379 0.000 0.524 113 T N 3.507 118.227 114.554 0.277 0.000 3.107 113 T HA 0.090 nan 4.350 nan 0.000 0.249 113 T C 0.286 174.971 174.700 -0.024 0.000 1.096 113 T CA -0.861 61.357 62.100 0.197 0.000 1.012 113 T CB -0.090 68.917 68.868 0.231 0.000 0.977 113 T HN 0.075 8.753 8.240 0.257 -0.283 0.527 114 F N 4.995 124.776 119.950 -0.280 0.000 2.608 114 F HA -0.029 nan 4.527 nan 0.000 0.380 114 F C -1.892 173.505 175.800 -0.673 0.000 1.083 114 F CA -2.155 55.388 58.000 -0.761 0.000 1.266 114 F CB 1.157 39.594 39.000 -0.939 0.000 1.076 114 F HN -0.970 7.413 8.300 0.138 0.000 0.574 115 P HA -0.115 nan 4.420 nan 0.000 0.263 115 P C -0.368 176.951 177.300 0.032 0.000 1.195 115 P CA 0.346 63.283 63.100 -0.270 0.000 0.762 115 P CB -0.209 31.293 31.700 -0.330 0.000 0.799 116 G N 5.161 114.000 108.800 0.065 0.000 2.659 116 G HA2 -0.426 nan 3.960 nan 0.000 0.212 116 G HA3 -0.426 nan 3.960 nan 0.000 0.212 116 G C 0.658 175.663 174.900 0.174 0.000 1.226 116 G CA 0.514 45.693 45.100 0.131 0.000 0.739 116 G HN 0.685 8.980 8.290 0.007 0.000 0.528 117 H N 4.527 123.623 119.070 0.042 0.000 2.394 117 H HA -0.372 nan 4.556 nan 0.000 0.297 117 H C 1.856 177.166 175.328 -0.030 0.000 1.113 117 H CA 2.740 58.791 56.048 0.004 0.000 1.277 117 H CB -0.061 29.733 29.762 0.053 0.000 1.370 117 H HN -0.554 7.931 8.280 0.509 0.100 0.506 118 S N -0.718 115.060 115.700 0.130 0.000 2.440 118 S HA -0.356 nan 4.470 nan 0.000 0.240 118 S C 0.832 175.446 174.600 0.024 0.000 1.014 118 S CA 2.677 60.921 58.200 0.074 0.000 0.980 118 S CB -0.894 62.312 63.200 0.009 0.000 0.775 118 S HN -0.039 8.335 8.310 0.137 0.018 0.499 119 A N 0.489 123.314 122.820 0.009 0.000 1.902 119 A HA -0.197 nan 4.320 nan 0.000 0.217 119 A C 0.900 178.475 177.584 -0.016 0.000 1.181 119 A CA 2.763 54.794 52.037 -0.009 0.000 0.623 119 A CB 0.084 19.078 19.000 -0.011 0.000 0.818 119 A HN -0.147 7.971 8.150 0.026 0.047 0.443 120 L N -5.899 115.300 121.223 -0.040 0.000 2.425 120 L HA 0.053 nan 4.340 nan 0.000 0.215 120 L C 0.822 177.647 176.870 -0.075 0.000 1.065 120 L CA 0.343 55.145 54.840 -0.063 0.000 0.842 120 L CB 0.797 42.791 42.059 -0.109 0.000 1.033 120 L HN -0.822 7.380 8.230 -0.046 0.000 0.474 121 M N -0.330 119.195 119.600 -0.125 0.000 2.754 121 M HA 0.109 nan 4.480 nan 0.000 0.327 121 M C -1.872 174.504 176.300 0.126 0.000 1.288 121 M CA -0.125 55.049 55.300 -0.211 0.000 1.324 121 M CB -0.932 31.250 32.600 -0.698 0.000 1.169 121 M HN -0.019 8.212 8.290 -0.099 0.000 0.494 122 K N 1.573 122.114 120.400 0.235 0.000 2.572 122 K HA 0.549 nan 4.320 nan 0.000 0.263 122 K C -1.950 174.775 176.600 0.208 0.000 0.932 122 K CA -0.110 56.330 56.287 0.255 0.000 0.838 122 K CB 3.781 36.376 32.500 0.158 0.000 1.366 122 K HN -0.393 7.981 8.250 0.207 0.000 0.425 123 G N 2.190 111.099 108.800 0.181 0.000 2.559 123 G HA2 0.444 nan 3.960 nan 0.000 0.291 123 G HA3 0.444 nan 3.960 nan 0.000 0.291 123 G C -2.506 172.460 174.900 0.110 0.000 1.424 123 G CA 0.559 45.742 45.100 0.138 0.000 0.786 123 G HN 0.425 8.827 8.290 0.187 0.000 0.485 124 T N -2.336 112.275 114.554 0.094 0.000 2.928 124 T HA 0.642 nan 4.350 nan 0.000 0.284 124 T C -1.434 173.326 174.700 0.101 0.000 1.008 124 T CA -2.192 59.959 62.100 0.084 0.000 1.057 124 T CB 1.540 70.444 68.868 0.060 0.000 1.018 124 T HN 0.172 8.468 8.240 0.092 0.000 0.493 125 L N 2.625 123.916 121.223 0.114 0.000 2.457 125 L HA 0.620 nan 4.340 nan 0.000 0.266 125 L C -2.177 174.768 176.870 0.126 0.000 0.979 125 L CA -0.202 54.711 54.840 0.121 0.000 0.857 125 L CB 2.674 44.820 42.059 0.145 0.000 1.213 125 L HN -0.108 8.193 8.230 0.120 0.000 0.418 126 T N 4.563 119.164 114.554 0.079 0.000 2.823 126 T HA 0.498 nan 4.350 nan 0.000 0.279 126 T C -1.746 172.986 174.700 0.053 0.000 0.998 126 T CA -2.201 59.947 62.100 0.081 0.000 0.994 126 T CB 1.880 70.778 68.868 0.051 0.000 0.960 126 T HN 0.608 8.881 8.240 0.055 0.000 0.448 127 L N 5.229 126.502 121.223 0.083 0.000 2.275 127 L HA 0.827 nan 4.340 nan 0.000 0.288 127 L C -1.346 175.547 176.870 0.040 0.000 1.046 127 L CA -0.377 54.494 54.840 0.052 0.000 0.805 127 L CB 1.217 43.336 42.059 0.101 0.000 1.193 127 L HN 0.400 8.704 8.230 0.124 0.000 0.426 128 K N 0.000 120.412 120.400 0.020 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.300 56.287 0.021 0.000 0.838 128 K CB 0.000 32.510 32.500 0.017 0.000 1.064 128 K HN 0.000 8.254 8.250 0.006 0.000 0.543