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_G 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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 2 E N 0.377 120.586 120.200 0.016 0.000 2.354 2 E HA 0.265 nan 4.350 nan 0.000 0.283 2 E C -0.136 176.468 176.600 0.006 0.000 0.938 2 E CA -0.255 56.181 56.400 0.060 0.000 0.777 2 E CB 2.719 32.433 29.700 0.023 0.000 1.222 2 E HN -0.093 8.243 8.360 -0.040 0.000 0.423 3 c N 1.583 120.245 118.600 0.104 0.000 4.912 3 c HA -0.377 nan 4.570 nan 0.000 0.296 3 c C -1.116 172.540 174.090 -0.725 0.000 1.927 3 c CA 1.190 57.444 56.329 -0.125 0.000 1.969 3 c CB -1.684 40.771 42.510 -0.092 0.000 2.397 3 c HN 0.731 9.134 8.230 0.289 0.000 0.584 4 S N -2.262 113.002 115.700 -0.727 0.000 2.541 4 S HA 0.645 nan 4.470 nan 0.000 0.271 4 S C -2.159 172.121 174.600 -0.534 0.000 1.133 4 S CA -1.019 56.732 58.200 -0.748 0.000 0.876 4 S CB 3.107 66.067 63.200 -0.400 0.000 1.105 4 S HN -0.455 7.511 8.310 -0.407 0.100 0.470 5 V N 0.463 120.107 119.914 -0.449 0.000 2.932 5 V HA 0.384 nan 4.120 nan 0.000 0.307 5 V C -2.672 173.297 176.094 -0.209 0.000 1.147 5 V CA -1.010 61.166 62.300 -0.207 0.000 0.951 5 V CB 4.617 36.418 31.823 -0.037 0.000 1.031 5 V HN 0.231 8.098 8.190 -0.540 0.000 0.426 6 D N 8.153 128.468 120.400 -0.142 0.000 2.344 6 D HA 0.795 nan 4.640 nan 0.000 0.239 6 D C -1.805 174.429 176.300 -0.110 0.000 1.064 6 D CA 0.003 53.925 54.000 -0.130 0.000 0.829 6 D CB 1.872 42.619 40.800 -0.088 0.000 1.129 6 D HN 0.037 8.345 8.370 -0.104 0.000 0.506 7 I N 5.167 125.653 120.570 -0.140 0.000 2.608 7 I HA 0.510 nan 4.170 nan 0.000 0.295 7 I C -2.505 173.580 176.117 -0.053 0.000 1.049 7 I CA -2.119 59.100 61.300 -0.135 0.000 1.063 7 I CB 3.428 41.254 38.000 -0.291 0.000 1.248 7 I HN 0.601 8.716 8.210 -0.158 0.000 0.424 8 Q N 5.894 125.712 119.800 0.029 0.000 2.323 8 Q HA 0.642 nan 4.340 nan 0.000 0.271 8 Q C -1.426 174.682 176.000 0.179 0.000 1.048 8 Q CA -1.616 54.241 55.803 0.089 0.000 0.792 8 Q CB 4.348 33.121 28.738 0.059 0.000 1.280 8 Q HN 0.467 9.091 8.270 0.035 -0.333 0.441 9 G N 1.826 110.698 108.800 0.120 0.000 2.416 9 G HA2 0.595 nan 3.960 nan 0.000 0.324 9 G HA3 0.595 nan 3.960 nan 0.000 0.324 9 G C -1.875 172.863 174.900 -0.271 0.000 1.194 9 G CA -1.113 43.879 45.100 -0.180 0.000 0.922 9 G HN -0.002 8.361 8.290 0.120 0.000 0.467 10 N N 2.627 121.195 118.700 -0.220 0.000 2.938 10 N HA 0.148 nan 4.740 nan 0.000 0.335 10 N C 0.419 175.928 175.510 -0.001 0.000 1.358 10 N CA -1.454 51.540 53.050 -0.094 0.000 0.812 10 N CB 2.429 40.900 38.487 -0.027 0.000 1.233 10 N HN 0.166 8.390 8.380 -0.260 0.000 0.593 11 D N -1.843 118.590 120.400 0.055 0.000 2.340 11 D HA 0.045 nan 4.640 nan 0.000 0.220 11 D C 0.178 176.477 176.300 -0.002 0.000 1.039 11 D CA 2.072 56.109 54.000 0.060 0.000 0.866 11 D CB -0.700 40.147 40.800 0.078 0.000 0.913 11 D HN 0.109 8.513 8.370 0.057 0.000 0.523 12 Q N -1.212 118.568 119.800 -0.034 0.000 2.188 12 Q HA 0.112 nan 4.340 nan 0.000 0.212 12 Q C -0.764 175.166 176.000 -0.118 0.000 0.846 12 Q CA -1.371 54.397 55.803 -0.058 0.000 0.989 12 Q CB -0.150 28.561 28.738 -0.045 0.000 1.114 12 Q HN -0.326 8.179 8.270 -0.034 -0.255 0.488 13 M N -4.675 114.828 119.600 -0.160 0.000 2.351 13 M HA -0.579 nan 4.480 nan 0.000 0.181 13 M C -1.151 174.948 176.300 -0.335 0.000 0.852 13 M CA 1.281 56.400 55.300 -0.302 0.000 0.520 13 M CB -2.686 29.611 32.600 -0.506 0.000 1.076 13 M HN -0.447 7.677 8.290 -0.101 0.106 0.881 14 Q N -1.241 118.390 119.800 -0.283 0.000 2.333 14 Q HA 0.324 nan 4.340 nan 0.000 0.267 14 Q C -1.372 174.499 176.000 -0.214 0.000 1.012 14 Q CA -1.655 54.025 55.803 -0.205 0.000 0.824 14 Q CB 3.070 31.755 28.738 -0.088 0.000 1.290 14 Q HN -0.437 7.949 8.270 -0.239 -0.260 0.449 15 F N 2.540 122.413 119.950 -0.128 0.000 2.375 15 F HA 0.146 nan 4.527 nan 0.000 0.333 15 F C 0.655 176.431 175.800 -0.041 0.000 1.104 15 F CA -1.220 56.727 58.000 -0.089 0.000 1.149 15 F CB 0.527 39.516 39.000 -0.017 0.000 1.190 15 F HN 0.167 8.400 8.300 -0.111 0.000 0.533 16 N N 0.496 119.311 118.700 0.192 0.000 2.381 16 N HA -0.278 nan 4.740 nan 0.000 0.182 16 N C -0.428 175.136 175.510 0.090 0.000 1.025 16 N CA 1.431 54.539 53.050 0.096 0.000 0.888 16 N CB 0.174 38.695 38.487 0.055 0.000 0.965 16 N HN 0.178 8.683 8.380 0.208 0.000 0.438 17 T N -1.203 113.416 114.554 0.108 0.000 2.883 17 T HA 0.197 nan 4.350 nan 0.000 0.301 17 T C -1.419 173.361 174.700 0.133 0.000 1.158 17 T CA -0.277 61.878 62.100 0.092 0.000 1.007 17 T CB 1.941 70.842 68.868 0.055 0.000 1.186 17 T HN -0.375 7.918 8.240 0.128 0.024 0.499 18 N N 1.861 120.632 118.700 0.120 0.000 2.377 18 N HA 0.107 nan 4.740 nan 0.000 0.259 18 N C -2.004 173.571 175.510 0.110 0.000 1.332 18 N CA -0.386 52.747 53.050 0.138 0.000 0.877 18 N CB 0.434 38.999 38.487 0.130 0.000 1.299 18 N HN 0.335 8.771 8.380 0.095 0.000 0.501 19 A N 0.023 122.901 122.820 0.097 0.000 2.488 19 A HA 0.530 nan 4.320 nan 0.000 0.295 19 A C -2.077 175.561 177.584 0.090 0.000 1.045 19 A CA 0.259 52.349 52.037 0.088 0.000 0.703 19 A CB 2.588 21.628 19.000 0.068 0.000 1.271 19 A HN -0.723 7.482 8.150 0.092 0.000 0.400 20 I N 2.696 123.324 120.570 0.097 0.000 2.533 20 I HA 0.154 nan 4.170 nan 0.000 0.290 20 I C -1.207 174.936 176.117 0.043 0.000 1.056 20 I CA -0.778 60.581 61.300 0.098 0.000 1.057 20 I CB 4.217 42.316 38.000 0.166 0.000 1.240 20 I HN 0.684 8.953 8.210 0.098 0.000 0.423 21 T N 7.244 121.814 114.554 0.027 0.000 2.795 21 T HA 0.446 nan 4.350 nan 0.000 0.282 21 T C -0.700 173.923 174.700 -0.128 0.000 0.980 21 T CA -0.854 61.235 62.100 -0.019 0.000 1.012 21 T CB 0.532 69.411 68.868 0.018 0.000 0.936 21 T HN 0.220 8.499 8.240 0.065 0.000 0.457 22 V N 7.380 127.157 119.914 -0.228 0.000 2.334 22 V HA 0.189 nan 4.120 nan 0.000 0.281 22 V C -1.125 174.878 176.094 -0.151 0.000 1.016 22 V CA -1.378 60.672 62.300 -0.416 0.000 0.832 22 V CB 1.468 32.939 31.823 -0.587 0.000 0.999 22 V HN 0.898 9.001 8.190 -0.145 0.000 0.439 23 D N 6.315 126.691 120.400 -0.039 0.000 2.425 23 D HA -0.042 nan 4.640 nan 0.000 0.247 23 D C 1.015 177.311 176.300 -0.007 0.000 1.147 23 D CA 0.148 54.149 54.000 0.003 0.000 0.879 23 D CB 0.879 41.704 40.800 0.041 0.000 1.179 23 D HN 0.359 8.745 8.370 0.027 0.000 0.456 24 K N 7.032 127.428 120.400 -0.006 0.000 2.283 24 K HA -0.210 nan 4.320 nan 0.000 0.202 24 K C 1.047 177.650 176.600 0.005 0.000 1.048 24 K CA 2.302 58.587 56.287 -0.003 0.000 0.948 24 K CB 0.070 32.573 32.500 0.004 0.000 0.742 24 K HN 0.482 8.730 8.250 -0.003 0.000 0.458 25 S N -1.234 114.472 115.700 0.009 0.000 2.515 25 S HA -0.119 nan 4.470 nan 0.000 0.231 25 S C 0.231 174.837 174.600 0.010 0.000 0.987 25 S CA 1.283 59.488 58.200 0.009 0.000 0.936 25 S CB 0.384 63.590 63.200 0.009 0.000 0.766 25 S HN -0.468 8.022 8.310 0.010 -0.173 0.528 26 c N 3.326 121.939 118.600 0.020 0.000 2.576 26 c HA -0.060 nan 4.570 nan 0.000 0.401 26 c C -0.375 173.716 174.090 0.002 0.000 1.314 26 c CA 1.399 57.742 56.329 0.023 0.000 1.855 26 c CB -0.570 41.994 42.510 0.091 0.000 2.537 26 c HN -0.474 7.610 8.230 0.024 0.161 0.578 27 K N 3.702 124.094 120.400 -0.013 0.000 2.062 27 K HA -0.125 nan 4.320 nan 0.000 0.205 27 K C -0.194 176.385 176.600 -0.035 0.000 1.051 27 K CA 2.317 58.594 56.287 -0.017 0.000 0.941 27 K CB 0.604 33.093 32.500 -0.020 0.000 0.719 27 K HN 0.388 8.628 8.250 -0.017 0.000 0.440 28 Q N -5.446 114.314 119.800 -0.067 0.000 2.484 28 Q HA 0.427 nan 4.340 nan 0.000 0.285 28 Q C -1.157 174.730 176.000 -0.188 0.000 1.097 28 Q CA -1.176 54.545 55.803 -0.136 0.000 0.802 28 Q CB 3.115 31.770 28.738 -0.138 0.000 1.444 28 Q HN -0.657 7.576 8.270 -0.062 0.000 0.429 29 F N 1.637 121.193 119.950 -0.656 0.000 2.540 29 F HA 0.340 nan 4.527 nan 0.000 0.317 29 F C -1.839 173.558 175.800 -0.672 0.000 1.104 29 F CA -1.414 56.176 58.000 -0.683 0.000 0.913 29 F CB 4.214 42.703 39.000 -0.852 0.000 1.170 29 F HN 0.788 8.691 8.300 -0.660 0.000 0.450 30 T N 7.624 121.678 114.554 -0.834 0.000 2.797 30 T HA 0.521 nan 4.350 nan 0.000 0.279 30 T C -1.953 172.409 174.700 -0.563 0.000 0.991 30 T CA -0.627 61.152 62.100 -0.535 0.000 0.979 30 T CB 1.424 70.049 68.868 -0.406 0.000 0.943 30 T HN 0.095 7.612 8.240 -1.204 0.000 0.444 31 V N 5.819 125.502 119.914 -0.385 0.000 2.398 31 V HA 0.433 nan 4.120 nan 0.000 0.286 31 V C -1.379 174.505 176.094 -0.350 0.000 1.026 31 V CA -1.287 60.725 62.300 -0.480 0.000 0.868 31 V CB 1.551 32.839 31.823 -0.892 0.000 0.982 31 V HN 0.937 8.966 8.190 -0.267 0.000 0.443 32 N N 7.053 125.576 118.700 -0.295 0.000 2.408 32 N HA 0.742 nan 4.740 nan 0.000 0.280 32 N C -2.514 172.898 175.510 -0.164 0.000 1.002 32 N CA -0.727 52.210 53.050 -0.189 0.000 0.907 32 N CB 2.543 40.936 38.487 -0.157 0.000 1.161 32 N HN 0.047 8.238 8.380 -0.315 0.000 0.488 33 L N 4.675 125.842 121.223 -0.093 0.000 2.341 33 L HA 0.781 nan 4.340 nan 0.000 0.278 33 L C -2.510 174.385 176.870 0.042 0.000 1.005 33 L CA -1.756 53.069 54.840 -0.025 0.000 0.818 33 L CB 3.318 45.401 42.059 0.041 0.000 1.259 33 L HN 0.908 9.096 8.230 -0.069 0.000 0.418 34 S N 5.473 121.217 115.700 0.073 0.000 2.634 34 S HA 0.741 nan 4.470 nan 0.000 0.296 34 S C -1.959 172.756 174.600 0.191 0.000 1.104 34 S CA -1.372 56.894 58.200 0.109 0.000 0.920 34 S CB 2.679 65.920 63.200 0.068 0.000 1.111 34 S HN 0.360 8.707 8.310 0.062 0.000 0.493 35 H N 1.532 120.663 119.070 0.103 0.000 2.675 35 H HA 0.570 nan 4.556 nan 0.000 0.258 35 H C -2.194 173.184 175.328 0.083 0.000 1.271 35 H CA -2.978 53.148 56.048 0.131 0.000 1.462 35 H CB 1.650 31.495 29.762 0.140 0.000 1.467 35 H HN 0.025 8.446 8.280 0.235 0.000 0.501 36 P HA -0.093 nan 4.420 nan 0.000 0.270 36 P C 0.065 177.523 177.300 0.263 0.000 1.227 36 P CA 0.112 63.326 63.100 0.190 0.000 0.788 36 P CB 0.829 32.593 31.700 0.107 0.000 0.926 37 G N -0.802 108.086 108.800 0.147 0.000 2.447 37 G HA2 -0.257 nan 3.960 nan 0.000 0.220 37 G HA3 -0.257 nan 3.960 nan 0.000 0.220 37 G C -1.292 173.645 174.900 0.061 0.000 1.261 37 G CA -0.304 44.869 45.100 0.122 0.000 1.000 37 G HN 0.116 8.466 8.290 0.101 0.000 0.515 38 N N -1.789 116.929 118.700 0.029 0.000 2.036 38 N HA 0.077 nan 4.740 nan 0.000 0.228 38 N C -0.466 175.016 175.510 -0.047 0.000 1.368 38 N CA -0.476 52.563 53.050 -0.018 0.000 0.846 38 N CB 1.580 40.065 38.487 -0.003 0.000 1.145 38 N HN 0.118 8.888 8.380 0.051 -0.359 0.502 39 L N 1.694 122.888 121.223 -0.048 0.000 2.350 39 L HA 0.454 nan 4.340 nan 0.000 0.275 39 L C -1.598 175.193 176.870 -0.132 0.000 1.099 39 L CA -2.487 52.317 54.840 -0.060 0.000 0.808 39 L CB -0.178 41.868 42.059 -0.022 0.000 1.149 39 L HN -0.615 7.944 8.230 -0.010 -0.334 0.442 40 P HA 0.027 nan 4.420 nan 0.000 0.272 40 P C 0.181 177.429 177.300 -0.087 0.000 1.240 40 P CA -0.837 62.211 63.100 -0.087 0.000 0.791 40 P CB 0.759 32.439 31.700 -0.033 0.000 0.978 41 K N 1.225 121.591 120.400 -0.056 0.000 2.074 41 K HA -0.488 nan 4.320 nan 0.000 0.209 41 K C 1.665 178.333 176.600 0.114 0.000 1.048 41 K CA 4.303 60.591 56.287 0.001 0.000 0.926 41 K CB -0.209 32.321 32.500 0.050 0.000 0.713 41 K HN 0.713 8.932 8.250 -0.051 0.000 0.444 42 N N -5.246 113.540 118.700 0.144 0.000 2.520 42 N HA -0.147 nan 4.740 nan 0.000 0.185 42 N C 1.074 176.774 175.510 0.315 0.000 1.068 42 N CA 2.329 55.531 53.050 0.254 0.000 0.911 42 N CB -0.767 37.806 38.487 0.145 0.000 0.961 42 N HN 0.062 8.492 8.380 0.084 0.000 0.446 43 V N -9.331 110.670 119.914 0.144 0.000 3.473 43 V HA 0.351 nan 4.120 nan 0.000 0.253 43 V C 0.186 176.180 176.094 -0.168 0.000 1.340 43 V CA 0.434 62.806 62.300 0.120 0.000 1.103 43 V CB 1.272 33.135 31.823 0.066 0.000 0.881 43 V HN -0.549 7.621 8.190 0.046 0.047 0.451 44 M N 0.610 119.996 119.600 -0.357 0.000 2.848 44 M HA 0.362 nan 4.480 nan 0.000 0.420 44 M C -1.064 174.872 176.300 -0.608 0.000 1.304 44 M CA -1.809 53.212 55.300 -0.466 0.000 0.844 44 M CB 1.211 33.729 32.600 -0.137 0.000 1.451 44 M HN 0.117 8.270 8.290 -0.227 0.000 0.511 45 G N 0.058 108.417 108.800 -0.735 0.000 2.491 45 G HA2 -0.064 nan 3.960 nan 0.000 0.238 45 G HA3 -0.064 nan 3.960 nan 0.000 0.238 45 G C -0.639 174.067 174.900 -0.323 0.000 1.277 45 G CA 0.200 45.116 45.100 -0.307 0.000 0.851 45 G HN -0.325 7.400 8.290 -0.860 0.049 0.573 46 H N 2.476 121.667 119.070 0.202 0.000 2.851 46 H HA 0.377 nan 4.556 nan 0.000 0.372 46 H C -1.275 174.231 175.328 0.296 0.000 1.158 46 H CA -1.338 54.845 56.048 0.224 0.000 1.159 46 H CB 4.077 33.936 29.762 0.162 0.000 1.757 46 H HN 0.226 8.641 8.280 0.226 0.000 0.546 47 N N 0.210 119.194 118.700 0.474 0.000 2.831 47 N HA 0.505 nan 4.740 nan 0.000 0.276 47 N C -1.975 173.827 175.510 0.486 0.000 1.416 47 N CA -1.407 51.890 53.050 0.412 0.000 0.799 47 N CB 2.627 41.312 38.487 0.330 0.000 1.554 47 N HN -0.180 8.489 8.380 0.482 0.000 0.541 48 W N 0.052 121.444 121.300 0.153 0.000 2.647 48 W HA 0.217 nan 4.660 nan 0.000 0.328 48 W C -2.392 174.078 176.519 -0.082 0.000 1.018 48 W CA -0.708 56.653 57.345 0.027 0.000 1.245 48 W CB 2.154 31.572 29.460 -0.069 0.000 1.356 48 W HN -0.110 8.322 8.180 0.421 0.000 0.443 49 V N 8.127 127.613 119.914 -0.714 0.000 2.604 49 V HA 0.758 nan 4.120 nan 0.000 0.305 49 V C -2.394 172.826 176.094 -1.457 0.000 1.043 49 V CA -2.086 59.682 62.300 -0.887 0.000 0.888 49 V CB 2.400 33.668 31.823 -0.926 0.000 0.995 49 V HN 0.952 8.612 8.190 -0.883 0.000 0.429 50 L N 5.995 126.629 121.223 -0.982 0.000 2.333 50 L HA 0.912 nan 4.340 nan 0.000 0.280 50 L C -2.518 174.217 176.870 -0.225 0.000 1.004 50 L CA -1.310 53.089 54.840 -0.735 0.000 0.820 50 L CB 3.076 44.692 42.059 -0.739 0.000 1.247 50 L HN 0.666 8.521 8.230 -0.625 0.000 0.416 51 S N 4.355 120.113 115.700 0.097 0.000 2.776 51 S HA 0.609 nan 4.470 nan 0.000 0.292 51 S C -1.563 173.192 174.600 0.259 0.000 1.187 51 S CA -1.647 56.669 58.200 0.193 0.000 0.834 51 S CB 2.596 65.942 63.200 0.243 0.000 1.199 51 S HN 0.532 8.963 8.310 0.202 0.000 0.514 52 T N -5.081 109.579 114.554 0.178 0.000 2.860 52 T HA 0.221 nan 4.350 nan 0.000 0.299 52 T C 1.598 176.286 174.700 -0.019 0.000 1.045 52 T CA -0.825 61.284 62.100 0.016 0.000 1.071 52 T CB 0.732 69.551 68.868 -0.082 0.000 0.985 52 T HN 0.412 8.737 8.240 0.141 0.000 0.537 53 A N 2.847 125.615 122.820 -0.086 0.000 1.972 53 A HA -0.301 nan 4.320 nan 0.000 0.219 53 A C 0.487 178.018 177.584 -0.090 0.000 1.169 53 A CA 2.973 54.967 52.037 -0.072 0.000 0.635 53 A CB -0.682 18.270 19.000 -0.079 0.000 0.810 53 A HN 0.704 8.652 8.150 -0.170 0.100 0.446 54 A N -4.439 118.329 122.820 -0.087 0.000 2.066 54 A HA -0.067 nan 4.320 nan 0.000 0.218 54 A C 0.948 178.486 177.584 -0.076 0.000 1.157 54 A CA 1.952 53.943 52.037 -0.078 0.000 0.670 54 A CB -0.356 18.602 19.000 -0.069 0.000 0.804 54 A HN 0.160 8.229 8.150 -0.098 0.022 0.453 55 D N -1.917 118.444 120.400 -0.065 0.000 2.354 55 D HA 0.180 nan 4.640 nan 0.000 0.209 55 D C 1.261 177.499 176.300 -0.104 0.000 1.015 55 D CA 1.079 55.047 54.000 -0.052 0.000 0.867 55 D CB 0.655 41.455 40.800 0.001 0.000 0.933 55 D HN -0.517 7.660 8.370 -0.055 0.160 0.520 56 M N 0.677 120.158 119.600 -0.199 0.000 2.088 56 M HA -0.534 nan 4.480 nan 0.000 0.256 56 M C 0.922 176.970 176.300 -0.420 0.000 1.071 56 M CA 4.883 59.882 55.300 -0.503 0.000 1.097 56 M CB 0.030 32.259 32.600 -0.618 0.000 1.315 56 M HN -0.772 7.385 8.290 -0.156 0.040 0.406 57 Q N -2.081 117.562 119.800 -0.261 0.000 2.170 57 Q HA -0.254 nan 4.340 nan 0.000 0.203 57 Q C 2.329 178.252 176.000 -0.129 0.000 0.976 57 Q CA 3.238 58.928 55.803 -0.188 0.000 0.858 57 Q CB -1.081 27.579 28.738 -0.130 0.000 0.907 57 Q HN 0.389 8.529 8.270 -0.216 0.000 0.433 58 G N -1.215 107.525 108.800 -0.100 0.000 2.394 58 G HA2 -0.254 nan 3.960 nan 0.000 0.215 58 G HA3 -0.254 nan 3.960 nan 0.000 0.215 58 G C 1.128 176.004 174.900 -0.040 0.000 1.165 58 G CA 1.593 46.659 45.100 -0.057 0.000 0.784 58 G HN -0.594 7.621 8.290 -0.107 0.010 0.535 59 V N 3.256 123.147 119.914 -0.038 0.000 2.332 59 V HA -0.433 nan 4.120 nan 0.000 0.248 59 V C 2.332 178.457 176.094 0.053 0.000 1.055 59 V CA 4.136 66.460 62.300 0.040 0.000 1.038 59 V CB -0.625 31.299 31.823 0.168 0.000 0.651 59 V HN -0.232 7.914 8.190 -0.074 0.000 0.450 60 V N -1.595 118.303 119.914 -0.026 0.000 2.379 60 V HA -0.417 nan 4.120 nan 0.000 0.245 60 V C 1.968 178.055 176.094 -0.013 0.000 1.044 60 V CA 4.956 67.252 62.300 -0.006 0.000 1.036 60 V CB -1.019 30.736 31.823 -0.113 0.000 0.664 60 V HN 0.237 8.335 8.190 -0.134 0.011 0.453 61 T N 2.586 117.120 114.554 -0.034 0.000 2.708 61 T HA -0.352 nan 4.350 nan 0.000 0.266 61 T C 1.853 176.549 174.700 -0.006 0.000 1.037 61 T CA 5.165 67.249 62.100 -0.026 0.000 1.146 61 T CB -0.634 68.214 68.868 -0.034 0.000 0.865 61 T HN -0.047 8.159 8.240 -0.057 0.000 0.435 62 D N 0.782 121.183 120.400 0.001 0.000 2.183 62 D HA -0.077 nan 4.640 nan 0.000 0.203 62 D C 2.300 178.617 176.300 0.028 0.000 0.969 62 D CA 2.821 56.826 54.000 0.009 0.000 0.842 62 D CB -0.519 40.284 40.800 0.005 0.000 0.957 62 D HN 0.033 8.401 8.370 -0.004 0.000 0.484 63 G N -0.433 108.396 108.800 0.048 0.000 2.480 63 G HA2 -0.318 nan 3.960 nan 0.000 0.216 63 G HA3 -0.318 nan 3.960 nan 0.000 0.216 63 G C 1.439 176.425 174.900 0.144 0.000 1.200 63 G CA 1.766 46.920 45.100 0.090 0.000 0.782 63 G HN -0.087 8.229 8.290 0.043 0.000 0.554 64 M N 2.635 122.293 119.600 0.097 0.000 2.106 64 M HA -0.374 nan 4.480 nan 0.000 0.259 64 M C 1.985 178.357 176.300 0.119 0.000 1.068 64 M CA 3.243 58.604 55.300 0.102 0.000 1.100 64 M CB -0.122 32.458 32.600 -0.034 0.000 1.351 64 M HN -0.242 8.076 8.290 0.046 0.000 0.404 65 A N -2.046 120.805 122.820 0.052 0.000 2.019 65 A HA -0.155 nan 4.320 nan 0.000 0.219 65 A C 1.033 178.624 177.584 0.010 0.000 1.164 65 A CA 2.238 54.289 52.037 0.024 0.000 0.644 65 A CB -0.763 18.241 19.000 0.007 0.000 0.805 65 A HN -0.272 7.894 8.150 0.037 0.006 0.449 66 S N -2.076 113.632 115.700 0.012 0.000 2.660 66 S HA -0.100 nan 4.470 nan 0.000 0.223 66 S C -0.491 174.032 174.600 -0.128 0.000 0.963 66 S CA 0.141 58.317 58.200 -0.039 0.000 0.932 66 S CB 0.043 63.226 63.200 -0.028 0.000 0.775 66 S HN -0.531 7.673 8.310 0.042 0.131 0.531 67 G N -0.249 108.453 108.800 -0.162 0.000 2.860 67 G HA2 -0.361 nan 3.960 nan 0.000 0.553 67 G HA3 -0.361 nan 3.960 nan 0.000 0.553 67 G C -0.885 173.495 174.900 -0.866 0.000 1.439 67 G CA -0.396 44.502 45.100 -0.335 0.000 0.879 67 G HN -0.815 7.378 8.290 -0.042 0.072 0.545 68 L N -0.052 120.671 121.223 -0.834 0.000 2.056 68 L HA -0.124 nan 4.340 nan 0.000 0.207 68 L C 1.331 177.933 176.870 -0.447 0.000 1.078 68 L CA 3.019 57.326 54.840 -0.889 0.000 0.749 68 L CB -0.494 41.370 42.059 -0.326 0.000 0.901 68 L HN 0.214 8.157 8.230 -0.478 0.000 0.433 69 D N -1.386 118.853 120.400 -0.268 0.000 2.221 69 D HA -0.294 nan 4.640 nan 0.000 0.204 69 D C 1.166 177.393 176.300 -0.121 0.000 0.982 69 D CA 2.473 56.386 54.000 -0.145 0.000 0.857 69 D CB -1.020 39.721 40.800 -0.098 0.000 0.934 69 D HN 0.436 8.648 8.370 -0.263 0.000 0.475 70 K N -2.263 118.045 120.400 -0.153 0.000 2.417 70 K HA 0.078 nan 4.320 nan 0.000 0.196 70 K C -0.658 175.904 176.600 -0.064 0.000 1.023 70 K CA -1.055 55.180 56.287 -0.088 0.000 1.122 70 K CB -0.181 32.273 32.500 -0.077 0.000 0.850 70 K HN -0.680 7.438 8.250 -0.220 0.000 0.521 71 D N -2.717 117.625 120.400 -0.096 0.000 2.947 71 D HA -0.297 nan 4.640 nan 0.000 0.224 71 D C -0.673 175.692 176.300 0.108 0.000 1.132 71 D CA 1.112 55.121 54.000 0.014 0.000 0.801 71 D CB -1.727 39.135 40.800 0.103 0.000 1.097 71 D HN 0.052 8.106 8.370 -0.171 0.213 0.431 72 Y N -7.214 113.082 120.300 -0.006 0.000 3.305 72 Y HA -0.521 nan 4.550 nan 0.000 0.212 72 Y C -1.870 174.019 175.900 -0.018 0.000 1.248 72 Y CA 1.561 59.640 58.100 -0.035 0.000 1.359 72 Y CB -2.200 36.226 38.460 -0.057 0.000 1.407 72 Y HN -0.252 7.776 8.280 -0.379 0.024 0.572 73 L N -3.678 117.582 121.223 0.061 0.000 2.455 73 L HA 0.201 nan 4.340 nan 0.000 0.264 73 L C -1.136 175.718 176.870 -0.028 0.000 0.968 73 L CA -1.589 53.253 54.840 0.002 0.000 0.827 73 L CB 4.672 46.673 42.059 -0.097 0.000 1.317 73 L HN -0.711 7.521 8.230 0.003 0.000 0.407 74 K N 5.087 125.475 120.400 -0.021 0.000 2.412 74 K HA 0.136 nan 4.320 nan 0.000 0.284 74 K C -1.946 174.634 176.600 -0.035 0.000 1.046 74 K CA -2.217 54.058 56.287 -0.021 0.000 0.999 74 K CB 0.463 32.958 32.500 -0.008 0.000 0.941 74 K HN 0.447 8.692 8.250 -0.008 0.000 0.474 75 P HA -0.165 nan 4.420 nan 0.000 0.260 75 P C -1.301 175.994 177.300 -0.009 0.000 1.185 75 P CA 0.687 63.777 63.100 -0.017 0.000 0.763 75 P CB 0.103 31.797 31.700 -0.009 0.000 0.776 76 D N 2.091 122.490 120.400 -0.002 0.000 2.810 76 D HA -0.441 nan 4.640 nan 0.000 0.224 76 D C -0.935 175.369 176.300 0.005 0.000 1.222 76 D CA 1.286 55.292 54.000 0.011 0.000 0.698 76 D CB -0.535 40.278 40.800 0.021 0.000 0.961 76 D HN 0.117 8.487 8.370 0.000 0.000 0.403 77 D N -0.911 119.484 120.400 -0.007 0.000 2.371 77 D HA 0.011 nan 4.640 nan 0.000 0.256 77 D C 1.122 177.430 176.300 0.012 0.000 1.193 77 D CA 0.022 54.021 54.000 -0.002 0.000 0.881 77 D CB 1.302 42.093 40.800 -0.014 0.000 1.143 77 D HN -0.490 7.865 8.370 -0.025 0.000 0.473 78 S N 6.951 122.661 115.700 0.018 0.000 2.481 78 S HA -0.096 nan 4.470 nan 0.000 0.231 78 S C 1.027 175.646 174.600 0.032 0.000 0.996 78 S CA 2.212 60.427 58.200 0.025 0.000 0.942 78 S CB 0.036 63.249 63.200 0.022 0.000 0.768 78 S HN 0.479 8.798 8.310 0.014 0.000 0.520 79 R N -0.693 119.826 120.500 0.032 0.000 2.275 79 R HA 0.033 nan 4.340 nan 0.000 0.199 79 R C -0.704 175.629 176.300 0.054 0.000 0.989 79 R CA 0.526 56.653 56.100 0.044 0.000 1.016 79 R CB 0.521 30.846 30.300 0.042 0.000 0.918 79 R HN -0.648 7.755 8.270 0.027 -0.117 0.473 80 V N 0.406 120.344 119.914 0.041 0.000 2.385 80 V HA 0.000 nan 4.120 nan 0.000 0.269 80 V C -0.422 175.688 176.094 0.025 0.000 1.043 80 V CA 0.591 62.908 62.300 0.029 0.000 0.906 80 V CB -0.486 31.337 31.823 0.000 0.000 0.995 80 V HN -0.874 7.278 8.190 0.033 0.058 0.467 81 I N 7.894 128.449 120.570 -0.026 0.000 2.277 81 I HA -0.086 nan 4.170 nan 0.000 0.243 81 I C -0.718 175.337 176.117 -0.103 0.000 1.094 81 I CA 2.206 63.462 61.300 -0.072 0.000 1.393 81 I CB 1.065 38.975 38.000 -0.150 0.000 1.078 81 I HN 0.236 8.419 8.210 -0.046 0.000 0.417 82 A N -6.176 116.553 122.820 -0.151 0.000 2.612 82 A HA 0.365 nan 4.320 nan 0.000 0.293 82 A C -3.296 174.342 177.584 0.090 0.000 1.075 82 A CA -0.355 51.652 52.037 -0.049 0.000 0.680 82 A CB 2.332 21.193 19.000 -0.232 0.000 1.279 82 A HN -0.759 7.269 8.150 -0.204 0.000 0.411 83 H N -4.070 115.065 119.070 0.108 0.000 3.014 83 H HA 0.757 nan 4.556 nan 0.000 0.337 83 H C -1.371 174.083 175.328 0.209 0.000 1.320 83 H CA -1.054 55.081 56.048 0.146 0.000 1.128 83 H CB 2.706 32.487 29.762 0.031 0.000 1.862 83 H HN -0.037 8.189 8.280 -0.090 0.000 0.536 84 T N -4.109 110.593 114.554 0.247 0.000 2.893 84 T HA 0.308 nan 4.350 nan 0.000 0.281 84 T C -0.521 174.317 174.700 0.230 0.000 1.027 84 T CA -1.650 60.532 62.100 0.137 0.000 0.953 84 T CB 1.817 70.793 68.868 0.179 0.000 1.434 84 T HN 0.257 8.726 8.240 0.382 0.000 0.597 85 K N -0.525 119.985 120.400 0.183 0.000 2.148 85 K HA 0.223 nan 4.320 nan 0.000 0.239 85 K C -1.388 175.347 176.600 0.225 0.000 1.018 85 K CA -1.691 54.718 56.287 0.203 0.000 0.923 85 K CB 1.049 33.631 32.500 0.136 0.000 1.117 85 K HN 0.084 8.692 8.250 0.137 -0.275 0.477 86 L N 0.080 121.434 121.223 0.218 0.000 2.290 86 L HA 0.231 nan 4.340 nan 0.000 0.284 86 L C -1.247 175.743 176.870 0.201 0.000 1.078 86 L CA -0.155 54.835 54.840 0.250 0.000 0.815 86 L CB 0.827 43.054 42.059 0.280 0.000 1.162 86 L HN -0.007 8.490 8.230 0.189 -0.153 0.435 87 I N -0.911 119.788 120.570 0.215 0.000 2.892 87 I HA 0.730 nan 4.170 nan 0.000 0.306 87 I C -1.491 174.709 176.117 0.139 0.000 1.078 87 I CA -2.634 58.764 61.300 0.164 0.000 1.032 87 I CB 3.731 41.835 38.000 0.175 0.000 1.229 87 I HN 0.621 8.992 8.210 0.269 0.000 0.435 88 G N -0.640 108.159 108.800 -0.002 0.000 2.753 88 G HA2 0.513 nan 3.960 nan 0.000 0.285 88 G HA3 0.513 nan 3.960 nan 0.000 0.285 88 G C -0.711 173.908 174.900 -0.468 0.000 1.344 88 G CA -2.253 42.702 45.100 -0.242 0.000 1.050 88 G HN -0.201 8.357 8.290 0.009 -0.262 0.532 89 S N 1.779 117.060 115.700 -0.697 0.000 2.516 89 S HA -0.261 nan 4.470 nan 0.000 0.282 89 S C 0.953 175.462 174.600 -0.152 0.000 1.286 89 S CA 2.139 60.057 58.200 -0.470 0.000 1.066 89 S CB -0.475 62.533 63.200 -0.320 0.000 0.884 89 S HN -0.462 7.486 8.310 -0.603 0.000 0.491 90 G N 6.744 115.520 108.800 -0.040 0.000 2.258 90 G HA2 -0.273 nan 3.960 nan 0.000 0.233 90 G HA3 -0.273 nan 3.960 nan 0.000 0.233 90 G C -0.490 174.421 174.900 0.018 0.000 1.006 90 G CA -0.123 44.976 45.100 -0.002 0.000 0.620 90 G HN 0.279 8.578 8.290 0.014 0.000 0.511 91 E N 0.671 120.883 120.200 0.021 0.000 2.342 91 E HA 0.159 nan 4.350 nan 0.000 0.257 91 E C -1.776 174.870 176.600 0.077 0.000 1.150 91 E CA -0.432 55.994 56.400 0.043 0.000 0.926 91 E CB 1.236 30.962 29.700 0.044 0.000 1.074 91 E HN -0.542 7.739 8.360 -0.005 0.076 0.449 92 K N -0.370 120.068 120.400 0.064 0.000 2.551 92 K HA 0.422 nan 4.320 nan 0.000 0.269 92 K C -2.198 174.430 176.600 0.047 0.000 0.949 92 K CA -0.778 55.543 56.287 0.058 0.000 0.849 92 K CB 2.844 35.362 32.500 0.030 0.000 1.411 92 K HN -0.308 7.973 8.250 0.052 0.000 0.432 93 D N 2.342 122.765 120.400 0.038 0.000 2.599 93 D HA 0.325 nan 4.640 nan 0.000 0.252 93 D C -2.474 173.817 176.300 -0.014 0.000 1.232 93 D CA -0.717 53.296 54.000 0.023 0.000 0.819 93 D CB 3.565 44.397 40.800 0.054 0.000 1.401 93 D HN 0.313 8.704 8.370 0.036 0.000 0.429 94 S N -0.048 115.633 115.700 -0.032 0.000 2.548 94 S HA 0.814 nan 4.470 nan 0.000 0.286 94 S C -1.828 172.737 174.600 -0.058 0.000 1.098 94 S CA -1.185 56.971 58.200 -0.073 0.000 0.930 94 S CB 3.515 66.664 63.200 -0.085 0.000 1.070 94 S HN 0.058 8.355 8.310 -0.020 0.000 0.480 95 V N 3.010 122.883 119.914 -0.068 0.000 2.760 95 V HA 0.334 nan 4.120 nan 0.000 0.309 95 V C -2.284 173.830 176.094 0.033 0.000 1.077 95 V CA -1.088 61.217 62.300 0.008 0.000 0.910 95 V CB 4.084 35.951 31.823 0.075 0.000 1.008 95 V HN 0.721 8.836 8.190 -0.126 0.000 0.424 96 T N 9.607 124.183 114.554 0.037 0.000 2.807 96 T HA 0.808 nan 4.350 nan 0.000 0.279 96 T C -1.296 173.457 174.700 0.087 0.000 0.993 96 T CA -0.670 61.398 62.100 -0.052 0.000 0.970 96 T CB 0.574 69.380 68.868 -0.103 0.000 0.950 96 T HN 0.221 8.483 8.240 0.038 0.000 0.441 97 F N 2.765 122.734 119.950 0.032 0.000 2.613 97 F HA 0.397 nan 4.527 nan 0.000 0.314 97 F C -2.292 173.539 175.800 0.051 0.000 1.075 97 F CA -2.845 55.183 58.000 0.046 0.000 0.945 97 F CB 2.806 41.850 39.000 0.074 0.000 1.310 97 F HN 0.408 8.346 8.300 -0.604 0.000 0.467 98 D N 1.249 121.754 120.400 0.175 0.000 2.383 98 D HA -0.029 nan 4.640 nan 0.000 0.252 98 D C 1.170 177.553 176.300 0.138 0.000 1.166 98 D CA 1.119 55.170 54.000 0.086 0.000 0.879 98 D CB -0.044 40.807 40.800 0.084 0.000 1.164 98 D HN -0.032 8.478 8.370 0.234 0.000 0.462 99 V N 3.891 123.827 119.914 0.037 0.000 3.078 99 V HA -0.290 nan 4.120 nan 0.000 0.265 99 V C 1.737 177.864 176.094 0.055 0.000 1.122 99 V CA 2.822 65.152 62.300 0.050 0.000 1.141 99 V CB -0.903 30.910 31.823 -0.017 0.000 0.735 99 V HN 0.023 8.202 8.190 -0.019 0.000 0.498 100 S N 0.403 116.135 115.700 0.054 0.000 2.419 100 S HA -0.302 nan 4.470 nan 0.000 0.233 100 S C 1.215 175.849 174.600 0.057 0.000 1.016 100 S CA 3.045 61.274 58.200 0.048 0.000 0.974 100 S CB -0.632 62.594 63.200 0.043 0.000 0.786 100 S HN 0.308 8.603 8.310 0.051 0.046 0.492 101 K N 0.390 120.835 120.400 0.075 0.000 2.362 101 K HA -0.132 nan 4.320 nan 0.000 0.200 101 K C -0.328 176.288 176.600 0.028 0.000 1.046 101 K CA 0.950 57.275 56.287 0.062 0.000 0.952 101 K CB 0.366 32.910 32.500 0.073 0.000 0.753 101 K HN -0.722 7.562 8.250 0.104 0.029 0.466 102 L N -0.489 120.726 121.223 -0.014 0.000 2.260 102 L HA 0.080 nan 4.340 nan 0.000 0.289 102 L C -0.732 176.184 176.870 0.077 0.000 1.057 102 L CA -0.565 54.212 54.840 -0.104 0.000 0.811 102 L CB -0.164 41.745 42.059 -0.250 0.000 1.184 102 L HN -0.619 7.454 8.230 0.019 0.168 0.429 103 K N 5.110 125.648 120.400 0.230 0.000 2.130 103 K HA 0.175 nan 4.320 nan 0.000 0.268 103 K C -0.169 176.551 176.600 0.199 0.000 0.983 103 K CA -1.001 55.397 56.287 0.185 0.000 0.893 103 K CB 2.205 34.800 32.500 0.159 0.000 1.066 103 K HN 0.447 8.922 8.250 0.375 0.000 0.450 104 E N 4.158 124.428 120.200 0.115 0.000 2.408 104 E HA -0.167 nan 4.350 nan 0.000 0.259 104 E C 0.539 177.172 176.600 0.054 0.000 1.110 104 E CA 0.892 57.344 56.400 0.086 0.000 0.929 104 E CB 0.407 30.139 29.700 0.054 0.000 0.971 104 E HN 0.336 8.750 8.360 0.090 0.000 0.438 105 G N 2.571 111.388 108.800 0.029 0.000 2.221 105 G HA2 -0.375 nan 3.960 nan 0.000 0.265 105 G HA3 -0.375 nan 3.960 nan 0.000 0.265 105 G C -1.214 173.657 174.900 -0.048 0.000 1.041 105 G CA 0.349 45.446 45.100 -0.006 0.000 0.807 105 G HN 0.381 8.694 8.290 0.038 0.000 0.502 106 E N -1.664 118.482 120.200 -0.091 0.000 2.356 106 E HA 0.153 nan 4.350 nan 0.000 0.275 106 E C -2.010 174.342 176.600 -0.414 0.000 0.904 106 E CA -1.350 54.888 56.400 -0.271 0.000 0.757 106 E CB 2.438 31.957 29.700 -0.301 0.000 1.232 106 E HN -0.162 8.161 8.360 -0.040 0.014 0.442 107 Q N 2.543 122.058 119.800 -0.476 0.000 2.316 107 Q HA 0.397 nan 4.340 nan 0.000 0.264 107 Q C -1.090 174.617 176.000 -0.489 0.000 0.987 107 Q CA -0.811 54.795 55.803 -0.329 0.000 0.852 107 Q CB 1.678 30.321 28.738 -0.158 0.000 1.287 107 Q HN 0.336 8.342 8.270 -0.440 0.000 0.448 108 Y N 1.779 122.084 120.300 0.008 0.000 2.485 108 Y HA 0.756 nan 4.550 nan 0.000 0.345 108 Y C -1.392 174.520 175.900 0.021 0.000 0.998 108 Y CA -1.820 56.285 58.100 0.009 0.000 1.059 108 Y CB 3.575 42.035 38.460 -0.001 0.000 1.234 108 Y HN 0.267 8.598 8.280 0.086 0.000 0.461 109 M N 0.720 120.446 119.600 0.211 0.000 2.518 109 M HA 0.552 nan 4.480 nan 0.000 0.300 109 M C -2.067 174.318 176.300 0.143 0.000 1.175 109 M CA -1.050 54.357 55.300 0.177 0.000 0.890 109 M CB 4.881 37.582 32.600 0.168 0.000 1.710 109 M HN 0.673 9.110 8.290 0.245 0.000 0.453 110 S N 0.759 116.469 115.700 0.017 0.000 2.501 110 S HA 0.965 nan 4.470 nan 0.000 0.301 110 S C -1.263 173.298 174.600 -0.065 0.000 1.096 110 S CA -1.521 56.428 58.200 -0.418 0.000 1.063 110 S CB 1.538 64.408 63.200 -0.551 0.000 1.042 110 S HN 0.636 8.999 8.310 0.089 0.000 0.494 111 F N -4.019 115.804 119.950 -0.212 0.000 2.773 111 F HA 0.730 nan 4.527 nan 0.000 0.314 111 F C -2.498 173.395 175.800 0.154 0.000 1.160 111 F CA -1.750 56.288 58.000 0.063 0.000 0.920 111 F CB 2.077 41.080 39.000 0.004 0.000 1.323 111 F HN 0.516 8.145 8.300 -1.118 0.000 0.457 112 C N 1.560 121.081 119.300 0.368 0.000 2.298 112 C HA 0.481 nan 4.460 nan 0.000 0.323 112 C C 0.193 175.377 174.990 0.324 0.000 1.284 112 C CA -1.493 57.712 59.018 0.311 0.000 1.577 112 C CB 1.315 29.195 27.740 0.233 0.000 2.249 112 C HN 0.050 8.512 8.230 0.387 0.000 0.497 113 T N 3.709 118.430 114.554 0.279 0.000 3.129 113 T HA 0.045 nan 4.350 nan 0.000 0.251 113 T C 0.648 175.349 174.700 0.002 0.000 1.117 113 T CA -0.209 62.014 62.100 0.205 0.000 1.034 113 T CB -0.076 68.924 68.868 0.220 0.000 0.968 113 T HN -0.171 8.379 8.240 0.243 -0.163 0.526 114 F N 5.926 125.763 119.950 -0.188 0.000 2.612 114 F HA -0.023 nan 4.527 nan 0.000 0.389 114 F C -1.418 174.035 175.800 -0.578 0.000 1.055 114 F CA -1.998 55.630 58.000 -0.620 0.000 1.232 114 F CB 0.882 39.463 39.000 -0.699 0.000 1.044 114 F HN -0.870 7.517 8.300 0.219 0.045 0.560 115 P HA -0.239 nan 4.420 nan 0.000 0.261 115 P C -0.220 177.035 177.300 -0.075 0.000 1.173 115 P CA 1.210 64.056 63.100 -0.423 0.000 0.760 115 P CB -0.413 30.962 31.700 -0.541 0.000 0.783 116 G N 3.757 112.568 108.800 0.019 0.000 2.284 116 G HA2 -0.447 nan 3.960 nan 0.000 0.261 116 G HA3 -0.447 nan 3.960 nan 0.000 0.261 116 G C 0.306 175.351 174.900 0.241 0.000 0.997 116 G CA 0.873 46.051 45.100 0.130 0.000 0.621 116 G HN 0.549 8.821 8.290 -0.029 0.000 0.534 117 H N 0.685 119.805 119.070 0.083 0.000 2.497 117 H HA 0.027 nan 4.556 nan 0.000 0.282 117 H C 1.620 176.957 175.328 0.014 0.000 1.003 117 H CA 1.306 57.387 56.048 0.055 0.000 1.307 117 H CB 0.728 30.557 29.762 0.112 0.000 1.437 117 H HN -0.040 8.311 8.280 0.251 0.080 0.544 118 S N 0.036 115.830 115.700 0.157 0.000 2.474 118 S HA -0.206 nan 4.470 nan 0.000 0.235 118 S C 0.453 175.084 174.600 0.052 0.000 0.997 118 S CA 2.734 61.004 58.200 0.117 0.000 0.949 118 S CB -1.083 62.176 63.200 0.098 0.000 0.766 118 S HN 0.195 8.591 8.310 0.143 0.000 0.517 119 A N 0.643 123.481 122.820 0.030 0.000 1.930 119 A HA -0.104 nan 4.320 nan 0.000 0.217 119 A C 0.723 178.308 177.584 0.000 0.000 1.175 119 A CA 2.550 54.590 52.037 0.006 0.000 0.627 119 A CB 0.109 19.111 19.000 0.003 0.000 0.815 119 A HN 0.079 8.217 8.150 0.045 0.040 0.443 120 L N -4.674 116.540 121.223 -0.015 0.000 2.425 120 L HA 0.093 nan 4.340 nan 0.000 0.215 120 L C 0.882 177.717 176.870 -0.060 0.000 1.065 120 L CA 0.794 55.608 54.840 -0.043 0.000 0.842 120 L CB 0.805 42.816 42.059 -0.081 0.000 1.033 120 L HN -0.757 7.452 8.230 -0.010 0.015 0.474 121 M N 0.465 120.008 119.600 -0.095 0.000 3.028 121 M HA 0.074 nan 4.480 nan 0.000 0.296 121 M C -2.056 174.315 176.300 0.119 0.000 1.314 121 M CA -0.135 55.052 55.300 -0.188 0.000 1.383 121 M CB -1.185 31.056 32.600 -0.598 0.000 1.128 121 M HN -0.019 8.234 8.290 -0.062 0.000 0.544 122 K N -0.911 119.617 120.400 0.213 0.000 2.556 122 K HA 0.709 nan 4.320 nan 0.000 0.274 122 K C -1.795 174.941 176.600 0.227 0.000 0.966 122 K CA -1.355 55.092 56.287 0.266 0.000 0.865 122 K CB 3.338 35.940 32.500 0.171 0.000 1.444 122 K HN -0.422 7.923 8.250 0.158 0.000 0.433 123 G N -0.846 108.076 108.800 0.202 0.000 2.608 123 G HA2 0.372 nan 3.960 nan 0.000 0.291 123 G HA3 0.372 nan 3.960 nan 0.000 0.291 123 G C -2.671 172.307 174.900 0.129 0.000 1.425 123 G CA 0.343 45.536 45.100 0.155 0.000 0.787 123 G HN 0.462 8.880 8.290 0.213 0.000 0.484 124 T N -2.544 112.076 114.554 0.111 0.000 2.943 124 T HA 0.858 nan 4.350 nan 0.000 0.284 124 T C -1.508 173.261 174.700 0.116 0.000 1.015 124 T CA -2.392 59.771 62.100 0.104 0.000 1.042 124 T CB 2.145 71.059 68.868 0.078 0.000 1.055 124 T HN 0.078 8.382 8.240 0.106 0.000 0.500 125 L N 1.100 122.403 121.223 0.133 0.000 2.365 125 L HA 0.776 nan 4.340 nan 0.000 0.273 125 L C -1.990 174.953 176.870 0.121 0.000 1.000 125 L CA -0.958 53.955 54.840 0.122 0.000 0.819 125 L CB 3.282 45.421 42.059 0.133 0.000 1.284 125 L HN 0.049 8.369 8.230 0.149 0.000 0.418 126 T N 6.885 121.479 114.554 0.066 0.000 2.921 126 T HA 0.483 nan 4.350 nan 0.000 0.297 126 T C -1.515 173.197 174.700 0.019 0.000 1.013 126 T CA -0.447 61.689 62.100 0.060 0.000 0.990 126 T CB 2.494 71.389 68.868 0.046 0.000 1.023 126 T HN 0.510 8.770 8.240 0.033 0.000 0.447 127 L N 3.388 124.630 121.223 0.031 0.000 2.360 127 L HA 0.726 nan 4.340 nan 0.000 0.271 127 L C -0.540 176.334 176.870 0.007 0.000 1.057 127 L CA -0.338 54.500 54.840 -0.002 0.000 0.803 127 L CB 1.542 43.609 42.059 0.014 0.000 1.207 127 L HN 0.246 8.515 8.230 0.064 0.000 0.445 128 K N 0.000 120.399 120.400 -0.002 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.291 56.287 0.007 0.000 0.838 128 K CB 0.000 32.505 32.500 0.009 0.000 1.064 128 K HN 0.000 8.240 8.250 -0.016 0.000 0.543