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 2p2c_1_T DATA FIRST_RESID 15 DATA SEQUENCE GKKLLEAARA GQDDEVRILM ANGADVNATD WLGHTPLHLA AKTGHLEIVE DATA SEQUENCE VLLKYGADVN AWDNYGATPL HLAADNGHLE IVEVLLKHGA DVNAKDYEGF DATA SEQUENCE TPLHLAAYDG HLEIVEVLLK YGADVNAQDK FGKTAFDISI DNGNEDLAEI DATA SEQUENCE LQ 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 15 G C 0.000 174.908 174.900 0.013 0.000 0.946 15 G CA 0.000 45.106 45.100 0.011 0.000 0.502 16 K N 0.943 121.351 120.400 0.013 0.000 2.604 16 K HA 0.528 4.848 4.320 -0.000 0.000 0.247 16 K C -0.147 176.461 176.600 0.012 0.000 0.956 16 K CA -1.063 55.234 56.287 0.015 0.000 0.896 16 K CB 2.441 34.956 32.500 0.025 0.000 1.131 16 K HN 0.266 nan 8.250 nan 0.000 0.440 17 K N 1.620 122.023 120.400 0.005 0.000 2.373 17 K HA 0.047 4.367 4.320 -0.000 0.000 0.200 17 K C 1.239 177.839 176.600 -0.000 0.000 1.054 17 K CA -0.153 56.135 56.287 0.002 0.000 1.065 17 K CB 0.228 32.726 32.500 -0.003 0.000 0.886 17 K HN 0.371 nan 8.250 nan 0.000 0.546 18 L N 1.443 122.665 121.223 -0.001 0.000 2.095 18 L HA 0.015 4.355 4.340 -0.000 0.000 0.204 18 L C 1.703 178.575 176.870 0.003 0.000 1.080 18 L CA 1.418 56.254 54.840 -0.006 0.000 0.759 18 L CB -0.242 41.807 42.059 -0.016 0.000 0.914 18 L HN 0.076 nan 8.230 nan 0.000 0.439 19 L N -0.340 120.894 121.223 0.018 0.000 2.137 19 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 19 L C 2.164 179.046 176.870 0.020 0.000 1.085 19 L CA 1.527 56.385 54.840 0.029 0.000 0.760 19 L CB -0.577 41.514 42.059 0.053 0.000 0.893 19 L HN 0.335 nan 8.230 nan 0.000 0.434 20 E N -0.559 119.651 120.200 0.017 0.000 2.442 20 E HA 0.044 4.394 4.350 -0.000 0.000 0.195 20 E C 1.942 178.541 176.600 -0.002 0.000 1.030 20 E CA 0.690 57.096 56.400 0.011 0.000 0.869 20 E CB -0.086 29.622 29.700 0.012 0.000 0.857 20 E HN 0.427 nan 8.360 nan 0.000 0.505 21 A N 1.607 124.424 122.820 -0.004 0.000 1.823 21 A HA 0.114 4.434 4.320 -0.000 0.000 0.214 21 A C 2.387 179.965 177.584 -0.011 0.000 1.225 21 A CA 1.422 53.455 52.037 -0.006 0.000 0.604 21 A CB -1.232 17.762 19.000 -0.009 0.000 0.878 21 A HN 0.268 nan 8.150 nan 0.000 0.450 22 A N 0.030 122.839 122.820 -0.019 0.000 1.881 22 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 22 A C 2.094 179.614 177.584 -0.107 0.000 1.215 22 A CA 2.881 54.898 52.037 -0.033 0.000 0.648 22 A CB -0.648 18.331 19.000 -0.035 0.000 0.832 22 A HN 0.517 nan 8.150 nan 0.000 0.455 23 R N 0.449 120.874 120.500 -0.125 0.000 2.438 23 R HA -0.033 4.307 4.340 -0.000 0.000 0.227 23 R C 1.387 177.605 176.300 -0.136 0.000 1.153 23 R CA 1.488 57.479 56.100 -0.181 0.000 1.059 23 R CB -0.927 29.309 30.300 -0.107 0.000 0.831 23 R HN 0.471 nan 8.270 nan 0.000 0.487 24 A N -1.961 120.825 122.820 -0.057 0.000 2.085 24 A HA 0.439 4.759 4.320 -0.000 0.000 0.208 24 A C 1.564 179.237 177.584 0.149 0.000 1.191 24 A CA 0.532 52.586 52.037 0.027 0.000 0.799 24 A CB 0.138 19.154 19.000 0.027 0.000 0.877 24 A HN 0.502 nan 8.150 nan 0.000 0.473 25 G N -1.252 107.680 108.800 0.221 0.000 2.205 25 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.180 25 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.180 25 G C -0.117 174.910 174.900 0.212 0.000 1.004 25 G CA -0.056 45.328 45.100 0.474 0.000 0.670 25 G HN 0.287 nan 8.290 nan 0.000 0.496 26 Q N 1.622 121.498 119.800 0.126 0.000 2.493 26 Q HA 0.084 4.424 4.340 -0.000 0.000 0.252 26 Q C 0.516 176.548 176.000 0.054 0.000 1.343 26 Q CA 0.459 56.300 55.803 0.063 0.000 0.894 26 Q CB 0.007 28.766 28.738 0.035 0.000 1.600 26 Q HN 0.435 nan 8.270 nan 0.000 0.533 27 D N 1.081 121.505 120.400 0.039 0.000 2.392 27 D HA -0.088 4.552 4.640 -0.000 0.000 0.228 27 D C 0.339 176.647 176.300 0.013 0.000 1.003 27 D CA 0.778 54.791 54.000 0.022 0.000 0.917 27 D CB 0.396 41.195 40.800 -0.002 0.000 0.890 27 D HN 0.486 nan 8.370 nan 0.000 0.532 28 D N -0.874 119.532 120.400 0.011 0.000 3.194 28 D HA -0.054 4.586 4.640 -0.000 0.000 0.290 28 D C 1.558 177.856 176.300 -0.004 0.000 1.280 28 D CA -0.061 53.941 54.000 0.003 0.000 1.058 28 D CB 0.050 40.851 40.800 0.003 0.000 1.241 28 D HN -0.159 nan 8.370 nan 0.000 0.421 29 E N 0.814 121.012 120.200 -0.003 0.000 2.339 29 E HA -0.151 4.199 4.350 -0.000 0.000 0.201 29 E C 1.515 178.100 176.600 -0.025 0.000 1.015 29 E CA 0.752 57.145 56.400 -0.011 0.000 0.841 29 E CB -0.041 29.655 29.700 -0.005 0.000 0.754 29 E HN 0.119 nan 8.360 nan 0.000 0.508 30 V N 0.021 119.920 119.914 -0.025 0.000 2.488 30 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 30 V C 2.227 178.266 176.094 -0.092 0.000 1.046 30 V CA 1.859 64.130 62.300 -0.048 0.000 1.053 30 V CB -0.426 31.380 31.823 -0.028 0.000 0.679 30 V HN 0.224 nan 8.190 nan 0.000 0.458 31 R N 0.141 120.601 120.500 -0.067 0.000 2.070 31 R HA -0.071 4.269 4.340 -0.000 0.000 0.233 31 R C 2.307 178.547 176.300 -0.100 0.000 1.137 31 R CA 1.760 57.810 56.100 -0.082 0.000 0.945 31 R CB -0.515 29.774 30.300 -0.018 0.000 0.845 31 R HN 0.384 nan 8.270 nan 0.000 0.430 32 I N 1.182 121.718 120.570 -0.056 0.000 2.091 32 I HA -0.352 3.818 4.170 -0.000 0.000 0.239 32 I C 2.391 178.469 176.117 -0.065 0.000 1.061 32 I CA 1.572 62.846 61.300 -0.043 0.000 1.317 32 I CB -0.415 37.571 38.000 -0.023 0.000 1.031 32 I HN 0.142 nan 8.210 nan 0.000 0.401 33 L N -0.612 120.567 121.223 -0.073 0.000 2.081 33 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 33 L C 2.663 179.456 176.870 -0.128 0.000 1.080 33 L CA 1.174 55.968 54.840 -0.077 0.000 0.754 33 L CB -0.456 41.565 42.059 -0.065 0.000 0.893 33 L HN 0.327 nan 8.230 nan 0.000 0.433 34 M N -0.670 118.785 119.600 -0.241 0.000 2.117 34 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 34 M C 2.576 178.687 176.300 -0.315 0.000 1.065 34 M CA 1.934 56.950 55.300 -0.474 0.000 1.114 34 M CB -1.516 30.453 32.600 -1.051 0.000 1.361 34 M HN 0.279 nan 8.290 nan 0.000 0.408 35 A N 0.312 123.033 122.820 -0.165 0.000 1.940 35 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 35 A C 1.942 179.547 177.584 0.034 0.000 1.176 35 A CA 1.743 53.792 52.037 0.021 0.000 0.631 35 A CB -1.036 17.981 19.000 0.028 0.000 0.814 35 A HN 0.667 nan 8.150 nan 0.000 0.446 36 N N -0.517 118.180 118.700 -0.005 0.000 2.515 36 N HA 0.123 4.863 4.740 -0.000 0.000 0.191 36 N C 0.775 176.295 175.510 0.018 0.000 1.182 36 N CA 0.549 53.604 53.050 0.008 0.000 0.879 36 N CB -0.033 38.451 38.487 -0.004 0.000 0.984 36 N HN 0.658 nan 8.380 nan 0.000 0.453 37 G N 0.927 109.744 108.800 0.028 0.000 2.212 37 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.255 37 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.255 37 G C 0.145 175.060 174.900 0.025 0.000 1.062 37 G CA 0.070 45.199 45.100 0.049 0.000 0.815 37 G HN 0.477 nan 8.290 nan 0.000 0.497 38 A N 0.027 122.841 122.820 -0.010 0.000 2.462 38 A HA 0.461 4.781 4.320 -0.000 0.000 0.243 38 A C 0.761 178.350 177.584 0.010 0.000 1.076 38 A CA 0.411 52.441 52.037 -0.011 0.000 0.773 38 A CB 0.389 19.364 19.000 -0.042 0.000 1.010 38 A HN 0.533 nan 8.150 nan 0.000 0.493 39 D N 2.795 123.207 120.400 0.021 0.000 2.346 39 D HA -0.027 4.613 4.640 -0.000 0.000 0.267 39 D C 0.743 177.066 176.300 0.037 0.000 1.320 39 D CA 0.232 54.254 54.000 0.036 0.000 0.951 39 D CB 0.697 41.519 40.800 0.036 0.000 1.079 39 D HN 0.238 nan 8.370 nan 0.000 0.509 40 V N 4.408 124.352 119.914 0.049 0.000 3.535 40 V HA -0.051 4.069 4.120 -0.000 0.000 0.276 40 V C 0.600 176.732 176.094 0.064 0.000 1.227 40 V CA 0.950 63.281 62.300 0.052 0.000 1.209 40 V CB -1.229 30.644 31.823 0.083 0.000 0.969 40 V HN 0.502 nan 8.190 nan 0.000 0.469 41 N N 0.189 118.927 118.700 0.064 0.000 2.387 41 N HA 0.399 5.139 4.740 -0.000 0.000 0.259 41 N C 0.240 175.794 175.510 0.073 0.000 1.369 41 N CA 0.111 53.207 53.050 0.076 0.000 0.867 41 N CB 0.838 39.371 38.487 0.076 0.000 1.341 41 N HN 0.477 nan 8.380 nan 0.000 0.495 42 A N 0.799 123.657 122.820 0.063 0.000 2.366 42 A HA 0.494 4.814 4.320 -0.000 0.000 0.249 42 A C 0.575 178.200 177.584 0.068 0.000 1.084 42 A CA 0.269 52.341 52.037 0.057 0.000 0.794 42 A CB 0.298 19.326 19.000 0.046 0.000 1.034 42 A HN 0.217 nan 8.150 nan 0.000 0.491 43 T N -0.723 113.866 114.554 0.057 0.000 2.906 43 T HA 0.656 5.006 4.350 -0.000 0.000 0.295 43 T C -0.986 173.751 174.700 0.063 0.000 1.075 43 T CA -0.862 61.266 62.100 0.047 0.000 1.005 43 T CB 1.597 70.473 68.868 0.014 0.000 1.136 43 T HN 0.615 nan 8.240 nan 0.000 0.498 44 D N 0.316 120.755 120.400 0.064 0.000 2.549 44 D HA 0.202 4.842 4.640 -0.000 0.000 0.270 44 D C 1.026 177.412 176.300 0.143 0.000 1.181 44 D CA -1.166 52.933 54.000 0.164 0.000 1.070 44 D CB 0.242 41.215 40.800 0.289 0.000 1.154 44 D HN 0.911 nan 8.370 nan 0.000 0.602 45 W N -0.376 120.894 121.300 -0.050 0.000 2.632 45 W HA 0.034 4.694 4.660 -0.000 0.000 0.248 45 W C 0.242 176.689 176.519 -0.120 0.000 1.259 45 W CA 0.267 57.570 57.345 -0.070 0.000 1.288 45 W CB -0.183 29.247 29.460 -0.050 0.000 1.136 45 W HN 0.115 nan 8.180 nan 0.000 0.640 46 L N 0.964 121.833 121.223 -0.590 0.000 2.638 46 L HA 0.415 4.755 4.340 -0.000 0.000 0.232 46 L C 1.932 178.379 176.870 -0.705 0.000 1.099 46 L CA 0.641 54.977 54.840 -0.839 0.000 0.883 46 L CB -0.276 41.174 42.059 -1.015 0.000 1.136 46 L HN 0.339 nan 8.230 nan 0.000 0.492 47 G N -0.481 108.054 108.800 -0.443 0.000 2.195 47 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.224 47 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.224 47 G C 0.126 174.796 174.900 -0.384 0.000 0.990 47 G CA -0.168 44.702 45.100 -0.383 0.000 0.639 47 G HN 0.460 nan 8.290 nan 0.000 0.514 48 H N 1.662 120.525 119.070 -0.345 0.000 2.929 48 H HA 0.468 5.024 4.556 -0.000 0.000 0.358 48 H C 1.245 176.532 175.328 -0.069 0.000 1.111 48 H CA 1.423 57.272 56.048 -0.332 0.000 1.409 48 H CB 0.745 30.363 29.762 -0.240 0.000 1.373 48 H HN 0.458 nan 8.280 nan 0.000 0.610 49 T N -0.531 114.183 114.554 0.268 0.000 2.940 49 T HA 0.237 4.587 4.350 -0.000 0.000 0.288 49 T C -1.966 172.845 174.700 0.184 0.000 1.045 49 T CA -2.267 59.974 62.100 0.236 0.000 1.018 49 T CB 1.790 70.832 68.868 0.289 0.000 1.151 49 T HN 0.236 nan 8.240 nan 0.000 0.529 50 P HA -0.102 nan 4.420 nan 0.000 0.214 50 P C 1.765 179.097 177.300 0.053 0.000 1.163 50 P CA 0.502 63.637 63.100 0.058 0.000 0.889 50 P CB -0.078 31.641 31.700 0.033 0.000 0.790 51 L N -1.146 120.104 121.223 0.045 0.000 2.013 51 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 51 L C 2.220 179.095 176.870 0.009 0.000 1.073 51 L CA 2.054 56.892 54.840 -0.003 0.000 0.753 51 L CB -1.566 40.461 42.059 -0.054 0.000 0.890 51 L HN 0.040 nan 8.230 nan 0.000 0.432 52 H N -1.006 118.089 119.070 0.040 0.000 2.265 52 H HA -0.209 4.347 4.556 -0.000 0.000 0.295 52 H C 2.231 177.562 175.328 0.005 0.000 1.084 52 H CA 2.499 58.586 56.048 0.064 0.000 1.261 52 H CB -0.265 29.586 29.762 0.148 0.000 1.360 52 H HN 0.291 nan 8.280 nan 0.000 0.487 53 L N -0.271 121.020 121.223 0.113 0.000 2.043 53 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 53 L C 2.805 179.635 176.870 -0.067 0.000 1.075 53 L CA 1.056 55.868 54.840 -0.046 0.000 0.752 53 L CB -0.710 41.310 42.059 -0.065 0.000 0.891 53 L HN 0.391 nan 8.230 nan 0.000 0.432 54 A N 0.026 122.825 122.820 -0.036 0.000 1.873 54 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 54 A C 2.571 180.171 177.584 0.027 0.000 1.186 54 A CA 1.665 53.680 52.037 -0.037 0.000 0.616 54 A CB -0.667 18.335 19.000 0.004 0.000 0.823 54 A HN 0.398 nan 8.150 nan 0.000 0.442 55 A N 0.006 122.842 122.820 0.027 0.000 1.865 55 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 55 A C 2.184 179.792 177.584 0.040 0.000 1.191 55 A CA 2.111 54.169 52.037 0.036 0.000 0.623 55 A CB -0.537 18.460 19.000 -0.005 0.000 0.826 55 A HN 0.547 nan 8.150 nan 0.000 0.444 56 K N -0.451 119.960 120.400 0.019 0.000 2.057 56 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 56 K C 1.986 178.582 176.600 -0.007 0.000 1.049 56 K CA 2.083 58.354 56.287 -0.026 0.000 0.931 56 K CB -0.355 32.124 32.500 -0.035 0.000 0.714 56 K HN 0.625 nan 8.250 nan 0.000 0.440 57 T N -3.170 111.403 114.554 0.032 0.000 3.067 57 T HA 0.143 4.493 4.350 -0.000 0.000 0.261 57 T C 1.118 176.039 174.700 0.369 0.000 1.110 57 T CA 0.570 62.732 62.100 0.103 0.000 1.113 57 T CB 0.070 68.862 68.868 -0.127 0.000 0.917 57 T HN 0.395 nan 8.240 nan 0.000 0.499 58 G N 1.481 110.547 108.800 0.443 0.000 2.325 58 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.248 58 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.248 58 G C -0.491 174.604 174.900 0.325 0.000 1.108 58 G CA -0.319 45.052 45.100 0.452 0.000 0.881 58 G HN 0.683 nan 8.290 nan 0.000 0.494 59 H N -0.172 118.919 119.070 0.035 0.000 2.486 59 H HA 0.407 4.963 4.556 -0.000 0.000 0.239 59 H C 1.516 176.841 175.328 -0.005 0.000 1.480 59 H CA -0.414 55.633 56.048 -0.001 0.000 1.324 59 H CB 0.775 30.539 29.762 0.004 0.000 1.486 59 H HN 0.285 nan 8.280 nan 0.000 0.544 60 L N 1.352 122.612 121.223 0.062 0.000 2.021 60 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 60 L C 1.864 178.744 176.870 0.017 0.000 1.074 60 L CA 1.984 56.838 54.840 0.023 0.000 0.760 60 L CB -0.117 41.935 42.059 -0.013 0.000 0.889 60 L HN 0.533 nan 8.230 nan 0.000 0.433 61 E N -0.376 119.830 120.200 0.010 0.000 2.130 61 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 61 E C 2.174 178.792 176.600 0.029 0.000 0.998 61 E CA 2.016 58.423 56.400 0.012 0.000 0.806 61 E CB -0.279 29.420 29.700 -0.002 0.000 0.738 61 E HN 0.682 nan 8.360 nan 0.000 0.459 62 I N 0.310 120.912 120.570 0.054 0.000 2.716 62 I HA -0.150 4.020 4.170 -0.000 0.000 0.259 62 I C 2.258 178.394 176.117 0.032 0.000 1.172 62 I CA 0.328 61.658 61.300 0.049 0.000 1.478 62 I CB -0.043 38.002 38.000 0.075 0.000 1.104 62 I HN -0.080 nan 8.210 nan 0.000 0.439 63 V N 1.008 120.939 119.914 0.028 0.000 2.515 63 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 63 V C 2.460 178.535 176.094 -0.033 0.000 1.058 63 V CA 1.904 64.201 62.300 -0.006 0.000 1.064 63 V CB -0.543 31.272 31.823 -0.013 0.000 0.675 63 V HN 0.406 nan 8.190 nan 0.000 0.461 64 E N 0.253 120.444 120.200 -0.015 0.000 2.021 64 E HA -0.158 4.192 4.350 -0.000 0.000 0.189 64 E C 2.183 178.806 176.600 0.039 0.000 0.980 64 E CA 1.414 57.807 56.400 -0.013 0.000 0.803 64 E CB -0.355 29.347 29.700 0.003 0.000 0.766 64 E HN 0.248 nan 8.360 nan 0.000 0.449 65 V N 0.507 120.455 119.914 0.058 0.000 2.594 65 V HA -0.200 3.920 4.120 -0.000 0.000 0.253 65 V C 2.010 178.191 176.094 0.145 0.000 1.069 65 V CA 1.509 63.874 62.300 0.108 0.000 1.082 65 V CB -0.289 31.579 31.823 0.076 0.000 0.680 65 V HN 0.330 nan 8.190 nan 0.000 0.469 66 L N -0.815 120.455 121.223 0.077 0.000 1.988 66 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 66 L C 2.503 179.442 176.870 0.116 0.000 1.071 66 L CA 2.015 56.901 54.840 0.076 0.000 0.744 66 L CB -0.511 41.565 42.059 0.027 0.000 0.893 66 L HN 0.294 nan 8.230 nan 0.000 0.433 67 L N -0.341 120.919 121.223 0.061 0.000 2.089 67 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 67 L C 2.646 179.604 176.870 0.147 0.000 1.079 67 L CA 1.110 55.994 54.840 0.074 0.000 0.758 67 L CB -0.571 41.454 42.059 -0.056 0.000 0.891 67 L HN 0.229 nan 8.230 nan 0.000 0.433 68 K N -0.474 120.022 120.400 0.159 0.000 2.280 68 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 68 K C 0.632 177.263 176.600 0.051 0.000 1.047 68 K CA 1.168 57.526 56.287 0.118 0.000 0.942 68 K CB -0.173 32.407 32.500 0.133 0.000 0.739 68 K HN 0.301 nan 8.250 nan 0.000 0.457 69 Y N 0.548 120.870 120.300 0.036 0.000 2.897 69 Y HA 0.210 4.760 4.550 -0.000 0.000 0.372 69 Y C 1.110 177.029 175.900 0.031 0.000 1.034 69 Y CA -0.090 58.027 58.100 0.030 0.000 1.627 69 Y CB 0.119 38.594 38.460 0.025 0.000 1.474 69 Y HN 0.236 nan 8.280 nan 0.000 0.517 70 G N 0.284 109.140 108.800 0.094 0.000 2.233 70 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.270 70 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.270 70 G C 0.534 175.485 174.900 0.086 0.000 1.011 70 G CA 0.152 45.295 45.100 0.072 0.000 0.762 70 G HN 0.759 nan 8.290 nan 0.000 0.511 71 A N 0.036 122.919 122.820 0.104 0.000 2.546 71 A HA 0.430 4.750 4.320 -0.000 0.000 0.243 71 A C 0.649 178.264 177.584 0.051 0.000 1.063 71 A CA 0.640 52.724 52.037 0.078 0.000 0.757 71 A CB 0.320 19.361 19.000 0.068 0.000 0.991 71 A HN 0.563 nan 8.150 nan 0.000 0.503 72 D N 2.587 123.011 120.400 0.040 0.000 2.363 72 D HA 0.054 4.694 4.640 -0.000 0.000 0.263 72 D C 0.827 177.115 176.300 -0.021 0.000 1.258 72 D CA 0.243 54.253 54.000 0.017 0.000 0.907 72 D CB 1.092 41.909 40.800 0.029 0.000 1.107 72 D HN 0.202 nan 8.370 nan 0.000 0.495 73 V N 4.316 124.213 119.914 -0.028 0.000 3.306 73 V HA 0.024 4.144 4.120 -0.000 0.000 0.264 73 V C 0.452 176.477 176.094 -0.116 0.000 1.149 73 V CA 0.770 63.029 62.300 -0.068 0.000 1.143 73 V CB -0.378 31.430 31.823 -0.025 0.000 0.767 73 V HN 0.439 nan 8.190 nan 0.000 0.476 74 N N 1.454 120.085 118.700 -0.116 0.000 2.699 74 N HA 0.477 5.217 4.740 -0.000 0.000 0.317 74 N C -0.229 175.145 175.510 -0.226 0.000 1.661 74 N CA 0.490 53.431 53.050 -0.180 0.000 0.979 74 N CB 0.924 39.299 38.487 -0.187 0.000 1.329 74 N HN 0.525 nan 8.380 nan 0.000 0.497 75 A N 0.250 122.994 122.820 -0.127 0.000 2.269 75 A HA 0.812 5.132 4.320 -0.000 0.000 0.319 75 A C -0.831 176.933 177.584 0.300 0.000 1.110 75 A CA -0.486 51.587 52.037 0.059 0.000 0.847 75 A CB 1.002 20.116 19.000 0.191 0.000 1.161 75 A HN 0.328 nan 8.150 nan 0.000 0.497 76 W N 0.662 122.124 121.300 0.271 0.000 2.882 76 W HA 0.660 5.320 4.660 0.000 0.000 0.345 76 W C -0.743 175.779 176.519 0.004 0.000 1.125 76 W CA -1.581 55.908 57.345 0.240 0.000 1.167 76 W CB -0.066 29.517 29.460 0.206 0.000 1.431 76 W HN 0.757 nan 8.180 nan 0.000 0.543 77 D N -0.686 119.696 120.400 -0.030 0.000 2.569 77 D HA 0.213 4.853 4.640 -0.000 0.000 0.266 77 D C 0.349 176.356 176.300 -0.489 0.000 1.164 77 D CA -0.745 52.990 54.000 -0.441 0.000 1.071 77 D CB 0.660 40.920 40.800 -0.900 0.000 1.183 77 D HN 0.538 nan 8.370 nan 0.000 0.613 78 N N -1.215 117.111 118.700 -0.625 0.000 2.513 78 N HA -0.156 4.584 4.740 -0.000 0.000 0.187 78 N C 0.532 175.655 175.510 -0.644 0.000 1.056 78 N CA 0.799 53.481 53.050 -0.615 0.000 0.907 78 N CB -0.073 38.085 38.487 -0.549 0.000 0.954 78 N HN 0.348 nan 8.380 nan 0.000 0.445 79 Y N -0.431 119.497 120.300 -0.619 0.000 2.497 79 Y HA 0.226 4.776 4.550 -0.000 0.000 0.265 79 Y C 1.844 177.419 175.900 -0.542 0.000 1.111 79 Y CA -0.130 57.652 58.100 -0.530 0.000 1.288 79 Y CB 0.096 38.364 38.460 -0.321 0.000 1.082 79 Y HN 0.044 nan 8.280 nan 0.000 0.536 80 G N 0.007 108.614 108.800 -0.322 0.000 2.130 80 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.216 80 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.216 80 G C 0.261 175.411 174.900 0.417 0.000 0.999 80 G CA 0.004 45.242 45.100 0.231 0.000 0.686 80 G HN 0.583 nan 8.290 nan 0.000 0.515 81 A N -0.300 122.687 122.820 0.277 0.000 2.264 81 A HA 0.972 5.292 4.320 -0.000 0.000 0.304 81 A C 0.706 178.694 177.584 0.672 0.000 1.100 81 A CA 0.698 52.987 52.037 0.420 0.000 0.839 81 A CB 0.898 20.016 19.000 0.196 0.000 1.121 81 A HN 1.770 nan 8.150 nan 0.000 0.496 82 T N -1.841 113.179 114.554 0.777 0.000 2.932 82 T HA 0.618 4.968 4.350 -0.000 0.000 0.289 82 T C -2.192 172.593 174.700 0.141 0.000 1.039 82 T CA -1.757 60.523 62.100 0.300 0.000 1.024 82 T CB 1.786 70.598 68.868 -0.094 0.000 1.090 82 T HN 0.340 nan 8.240 nan 0.000 0.496 83 P HA -0.106 nan 4.420 nan 0.000 0.218 83 P C 1.539 178.806 177.300 -0.056 0.000 1.146 83 P CA 0.472 63.467 63.100 -0.176 0.000 0.813 83 P CB 0.085 31.589 31.700 -0.327 0.000 0.778 84 L N -0.503 120.668 121.223 -0.087 0.000 2.023 84 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 84 L C 2.595 179.475 176.870 0.017 0.000 1.073 84 L CA 1.841 56.634 54.840 -0.078 0.000 0.745 84 L CB -1.619 40.349 42.059 -0.151 0.000 0.900 84 L HN -0.061 nan 8.230 nan 0.000 0.435 85 H N -0.597 118.496 119.070 0.037 0.000 2.255 85 H HA -0.263 4.293 4.556 -0.000 0.000 0.290 85 H C 2.195 177.555 175.328 0.053 0.000 1.087 85 H CA 2.342 58.431 56.048 0.068 0.000 1.213 85 H CB -0.308 29.520 29.762 0.110 0.000 1.349 85 H HN 0.314 nan 8.280 nan 0.000 0.487 86 L N -0.141 121.212 121.223 0.217 0.000 2.046 86 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 86 L C 2.933 179.802 176.870 -0.002 0.000 1.077 86 L CA 0.789 55.693 54.840 0.107 0.000 0.747 86 L CB -0.622 41.523 42.059 0.143 0.000 0.896 86 L HN 0.369 nan 8.230 nan 0.000 0.432 87 A N 0.352 123.169 122.820 -0.005 0.000 1.858 87 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 87 A C 2.564 180.108 177.584 -0.067 0.000 1.190 87 A CA 1.936 53.934 52.037 -0.064 0.000 0.617 87 A CB -0.752 18.234 19.000 -0.023 0.000 0.827 87 A HN 0.396 nan 8.150 nan 0.000 0.443 88 A N -0.303 122.524 122.820 0.011 0.000 1.898 88 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 88 A C 1.867 179.522 177.584 0.118 0.000 1.181 88 A CA 2.071 54.145 52.037 0.062 0.000 0.620 88 A CB -0.708 18.346 19.000 0.089 0.000 0.819 88 A HN 0.505 nan 8.150 nan 0.000 0.442 89 D N 0.229 120.685 120.400 0.093 0.000 2.158 89 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 89 D C 1.114 177.456 176.300 0.070 0.000 0.995 89 D CA 1.340 55.392 54.000 0.086 0.000 0.846 89 D CB -0.192 40.638 40.800 0.050 0.000 0.941 89 D HN 0.412 nan 8.370 nan 0.000 0.456 90 N N -0.606 118.067 118.700 -0.045 0.000 2.235 90 N HA 0.166 4.906 4.740 -0.000 0.000 0.209 90 N C 0.527 175.991 175.510 -0.077 0.000 1.122 90 N CA 0.688 53.664 53.050 -0.123 0.000 0.845 90 N CB 0.858 39.120 38.487 -0.375 0.000 1.004 90 N HN 0.232 nan 8.380 nan 0.000 0.499 91 G N 1.826 110.643 108.800 0.028 0.000 2.351 91 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.297 91 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.297 91 G C -0.781 174.192 174.900 0.121 0.000 1.054 91 G CA 0.048 44.961 45.100 -0.312 0.000 1.123 91 G HN 0.467 nan 8.290 nan 0.000 0.512 92 H N 0.015 119.018 119.070 -0.111 0.000 2.418 92 H HA 0.322 4.878 4.556 -0.000 0.000 0.238 92 H C 1.408 176.691 175.328 -0.074 0.000 1.403 92 H CA -0.675 55.328 56.048 -0.074 0.000 1.419 92 H CB 0.599 30.347 29.762 -0.023 0.000 1.463 92 H HN 0.277 nan 8.280 nan 0.000 0.515 93 L N 1.408 122.640 121.223 0.014 0.000 2.011 93 L HA -0.270 4.070 4.340 -0.000 0.000 0.225 93 L C 1.965 178.829 176.870 -0.009 0.000 1.084 93 L CA 2.051 56.882 54.840 -0.016 0.000 0.791 93 L CB -0.179 41.861 42.059 -0.032 0.000 0.898 93 L HN 0.521 nan 8.230 nan 0.000 0.440 94 E N -0.353 119.841 120.200 -0.009 0.000 2.055 94 E HA -0.308 4.042 4.350 -0.000 0.000 0.209 94 E C 2.179 178.769 176.600 -0.016 0.000 1.036 94 E CA 2.546 58.937 56.400 -0.014 0.000 0.849 94 E CB -0.467 29.219 29.700 -0.023 0.000 0.767 94 E HN 0.682 nan 8.360 nan 0.000 0.461 95 I N 0.799 121.370 120.570 0.003 0.000 2.286 95 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 95 I C 2.488 178.580 176.117 -0.043 0.000 1.115 95 I CA 0.574 61.867 61.300 -0.011 0.000 1.392 95 I CB -0.292 37.731 38.000 0.039 0.000 1.065 95 I HN -0.036 nan 8.210 nan 0.000 0.418 96 V N 0.989 120.885 119.914 -0.031 0.000 2.332 96 V HA -0.315 3.804 4.120 -0.000 0.000 0.248 96 V C 2.512 178.533 176.094 -0.121 0.000 1.055 96 V CA 2.326 64.587 62.300 -0.066 0.000 1.038 96 V CB -0.681 31.115 31.823 -0.044 0.000 0.651 96 V HN 0.505 nan 8.190 nan 0.000 0.450 97 E N 0.190 120.332 120.200 -0.097 0.000 2.015 97 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 97 E C 2.182 178.718 176.600 -0.107 0.000 0.991 97 E CA 1.640 57.970 56.400 -0.116 0.000 0.802 97 E CB -0.153 29.521 29.700 -0.044 0.000 0.759 97 E HN 0.305 nan 8.360 nan 0.000 0.447 98 V N 1.415 121.285 119.914 -0.073 0.000 2.282 98 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 98 V C 2.543 178.550 176.094 -0.145 0.000 1.057 98 V CA 1.950 64.199 62.300 -0.084 0.000 1.032 98 V CB -0.600 31.158 31.823 -0.108 0.000 0.645 98 V HN 0.373 nan 8.190 nan 0.000 0.447 99 L N -1.071 120.058 121.223 -0.156 0.000 2.127 99 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 99 L C 2.386 179.187 176.870 -0.115 0.000 1.089 99 L CA 1.404 56.150 54.840 -0.156 0.000 0.757 99 L CB -0.441 41.536 42.059 -0.136 0.000 0.899 99 L HN 0.329 nan 8.230 nan 0.000 0.434 100 L N -0.507 120.604 121.223 -0.187 0.000 2.044 100 L HA -0.189 4.151 4.340 -0.000 0.000 0.205 100 L C 2.526 179.337 176.870 -0.099 0.000 1.075 100 L CA 1.263 55.909 54.840 -0.323 0.000 0.747 100 L CB -0.361 41.188 42.059 -0.851 0.000 0.903 100 L HN 0.186 nan 8.230 nan 0.000 0.435 101 K N -0.811 119.604 120.400 0.025 0.000 2.360 101 K HA -0.194 4.126 4.320 -0.000 0.000 0.201 101 K C 1.293 178.025 176.600 0.220 0.000 1.046 101 K CA 1.053 57.463 56.287 0.204 0.000 0.940 101 K CB -0.186 32.445 32.500 0.219 0.000 0.748 101 K HN 0.369 nan 8.250 nan 0.000 0.465 102 H N -0.865 118.204 119.070 -0.001 0.000 2.529 102 H HA 0.165 4.721 4.556 -0.000 0.000 0.277 102 H C 0.625 175.949 175.328 -0.007 0.000 1.004 102 H CA 0.362 56.407 56.048 -0.004 0.000 1.167 102 H CB 0.747 30.497 29.762 -0.019 0.000 1.445 102 H HN 0.354 nan 8.280 nan 0.000 0.554 103 G N 0.234 109.097 108.800 0.104 0.000 2.255 103 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.239 103 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.239 103 G C 0.194 175.104 174.900 0.016 0.000 1.083 103 G CA -0.037 45.099 45.100 0.061 0.000 0.826 103 G HN 0.647 nan 8.290 nan 0.000 0.493 104 A N 0.024 122.837 122.820 -0.012 0.000 2.450 104 A HA 0.525 4.845 4.320 -0.000 0.000 0.255 104 A C 0.624 178.171 177.584 -0.062 0.000 1.096 104 A CA 0.006 52.002 52.037 -0.068 0.000 0.778 104 A CB 0.404 19.336 19.000 -0.112 0.000 1.031 104 A HN 0.287 nan 8.150 nan 0.000 0.494 105 D N 3.097 123.441 120.400 -0.093 0.000 2.540 105 D HA 0.048 4.688 4.640 -0.000 0.000 0.237 105 D C 1.413 177.664 176.300 -0.083 0.000 1.181 105 D CA 0.256 54.206 54.000 -0.083 0.000 1.119 105 D CB 0.152 40.879 40.800 -0.121 0.000 1.119 105 D HN 0.252 nan 8.370 nan 0.000 0.498 106 V N 2.755 122.647 119.914 -0.036 0.000 2.613 106 V HA -0.249 3.871 4.120 -0.000 0.000 0.259 106 V C 1.448 177.539 176.094 -0.006 0.000 1.099 106 V CA 1.416 63.705 62.300 -0.018 0.000 1.115 106 V CB -0.199 31.655 31.823 0.053 0.000 0.686 106 V HN 0.468 nan 8.190 nan 0.000 0.481 107 N N -0.155 118.541 118.700 -0.007 0.000 2.328 107 N HA 0.302 5.042 4.740 -0.000 0.000 0.247 107 N C 0.109 175.617 175.510 -0.004 0.000 1.165 107 N CA 0.469 53.525 53.050 0.010 0.000 0.873 107 N CB 0.712 39.213 38.487 0.023 0.000 1.125 107 N HN 0.441 nan 8.380 nan 0.000 0.513 108 A N 1.003 123.792 122.820 -0.050 0.000 2.371 108 A HA 0.381 4.701 4.320 -0.000 0.000 0.257 108 A C 0.199 177.845 177.584 0.104 0.000 1.089 108 A CA -0.017 51.994 52.037 -0.043 0.000 0.794 108 A CB 0.527 19.418 19.000 -0.182 0.000 1.029 108 A HN 0.200 nan 8.150 nan 0.000 0.488 109 K N 2.102 122.617 120.400 0.193 0.000 2.316 109 K HA 0.428 4.748 4.320 -0.000 0.000 0.251 109 K C -1.073 175.760 176.600 0.389 0.000 0.934 109 K CA -0.894 55.554 56.287 0.268 0.000 0.802 109 K CB 1.912 34.496 32.500 0.140 0.000 1.171 109 K HN 0.832 nan 8.250 nan 0.000 0.426 110 D N 0.964 121.570 120.400 0.343 0.000 2.423 110 D HA -0.017 4.623 4.640 -0.000 0.000 0.255 110 D C 0.515 177.056 176.300 0.401 0.000 1.174 110 D CA -0.444 53.778 54.000 0.370 0.000 1.008 110 D CB 0.407 41.281 40.800 0.124 0.000 1.101 110 D HN 0.456 nan 8.370 nan 0.000 0.516 111 Y N -0.256 120.136 120.300 0.154 0.000 2.332 111 Y HA -0.170 4.380 4.550 -0.000 0.000 0.283 111 Y C 1.672 177.633 175.900 0.102 0.000 1.186 111 Y CA 1.168 59.329 58.100 0.102 0.000 1.266 111 Y CB -0.271 38.221 38.460 0.053 0.000 0.973 111 Y HN 0.489 nan 8.280 nan 0.000 0.548 112 E N -1.863 118.513 120.200 0.294 0.000 2.624 112 E HA 0.280 4.630 4.350 -0.000 0.000 0.210 112 E C 1.593 178.304 176.600 0.185 0.000 0.997 112 E CA 0.466 57.018 56.400 0.253 0.000 0.999 112 E CB 0.455 30.355 29.700 0.333 0.000 1.040 112 E HN 0.439 nan 8.360 nan 0.000 0.469 113 G N 1.490 110.379 108.800 0.148 0.000 2.527 113 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 113 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 113 G C 0.241 175.101 174.900 -0.066 0.000 1.177 113 G CA -0.219 44.885 45.100 0.007 0.000 0.695 113 G HN 0.236 nan 8.290 nan 0.000 0.517 114 F N 2.769 122.685 119.950 -0.057 0.000 2.647 114 F HA 0.376 4.903 4.527 -0.000 0.000 0.363 114 F C 1.481 177.152 175.800 -0.215 0.000 1.130 114 F CA 1.273 59.142 58.000 -0.218 0.000 1.351 114 F CB 0.337 39.304 39.000 -0.055 0.000 1.026 114 F HN 0.475 nan 8.300 nan 0.000 0.607 115 T N -0.283 114.117 114.554 -0.258 0.000 2.916 115 T HA 0.441 4.791 4.350 -0.000 0.000 0.292 115 T C -2.218 172.638 174.700 0.260 0.000 1.055 115 T CA -2.287 59.864 62.100 0.085 0.000 1.009 115 T CB 2.228 71.066 68.868 -0.049 0.000 1.118 115 T HN 0.180 nan 8.240 nan 0.000 0.497 116 P HA -0.116 nan 4.420 nan 0.000 0.218 116 P C 1.609 179.040 177.300 0.218 0.000 1.152 116 P CA 0.622 63.868 63.100 0.244 0.000 0.857 116 P CB -0.002 31.745 31.700 0.078 0.000 0.787 117 L N -1.379 119.977 121.223 0.221 0.000 2.017 117 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 117 L C 2.432 179.446 176.870 0.240 0.000 1.073 117 L CA 1.932 56.900 54.840 0.214 0.000 0.745 117 L CB -1.242 40.948 42.059 0.217 0.000 0.894 117 L HN 0.138 nan 8.230 nan 0.000 0.432 118 H N -0.820 118.305 119.070 0.092 0.000 2.253 118 H HA -0.190 4.366 4.556 -0.000 0.000 0.296 118 H C 2.243 177.648 175.328 0.129 0.000 1.074 118 H CA 1.679 57.755 56.048 0.047 0.000 1.263 118 H CB -0.426 29.476 29.762 0.234 0.000 1.363 118 H HN 0.290 nan 8.280 nan 0.000 0.489 119 L N 0.515 121.975 121.223 0.395 0.000 2.089 119 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 119 L C 2.873 179.859 176.870 0.193 0.000 1.079 119 L CA 1.050 56.056 54.840 0.275 0.000 0.758 119 L CB -0.613 41.564 42.059 0.195 0.000 0.891 119 L HN 0.327 nan 8.230 nan 0.000 0.433 120 A N -0.496 122.432 122.820 0.181 0.000 2.067 120 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 120 A C 2.459 180.101 177.584 0.097 0.000 1.156 120 A CA 1.312 53.445 52.037 0.160 0.000 0.683 120 A CB -0.332 18.762 19.000 0.157 0.000 0.808 120 A HN 0.401 nan 8.150 nan 0.000 0.455 121 A N -1.411 121.440 122.820 0.052 0.000 1.861 121 A HA 0.116 4.436 4.320 -0.000 0.000 0.212 121 A C 1.906 179.463 177.584 -0.044 0.000 1.199 121 A CA 0.995 53.007 52.037 -0.040 0.000 0.613 121 A CB -0.798 18.111 19.000 -0.150 0.000 0.846 121 A HN 0.423 nan 8.150 nan 0.000 0.446 122 Y N 0.448 120.743 120.300 -0.008 0.000 2.348 122 Y HA -0.202 4.348 4.550 -0.000 0.000 0.285 122 Y C 1.580 177.423 175.900 -0.095 0.000 1.173 122 Y CA 1.791 59.862 58.100 -0.048 0.000 1.263 122 Y CB -0.378 38.059 38.460 -0.038 0.000 0.974 122 Y HN 0.389 nan 8.280 nan 0.000 0.547 123 D N -1.842 118.565 120.400 0.011 0.000 2.369 123 D HA 0.197 4.837 4.640 -0.000 0.000 0.211 123 D C 1.056 177.208 176.300 -0.247 0.000 1.077 123 D CA 0.780 54.677 54.000 -0.172 0.000 0.842 123 D CB 0.174 40.769 40.800 -0.341 0.000 0.947 123 D HN 0.223 nan 8.370 nan 0.000 0.509 124 G N 1.635 110.364 108.800 -0.119 0.000 2.333 124 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.296 124 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.296 124 G C -0.425 174.467 174.900 -0.013 0.000 1.059 124 G CA -0.224 44.841 45.100 -0.059 0.000 1.050 124 G HN 0.356 nan 8.290 nan 0.000 0.508 125 H N 0.165 119.256 119.070 0.035 0.000 2.818 125 H HA 0.400 4.956 4.556 -0.000 0.000 0.269 125 H C 1.918 177.266 175.328 0.034 0.000 1.277 125 H CA -0.498 55.573 56.048 0.038 0.000 1.290 125 H CB 0.408 30.198 29.762 0.046 0.000 1.479 125 H HN 0.303 nan 8.280 nan 0.000 0.507 126 L N 2.120 123.440 121.223 0.161 0.000 2.122 126 L HA -0.359 3.981 4.340 -0.000 0.000 0.248 126 L C 2.177 179.094 176.870 0.078 0.000 1.091 126 L CA 1.939 56.836 54.840 0.094 0.000 0.851 126 L CB -0.322 41.780 42.059 0.073 0.000 0.931 126 L HN 0.578 nan 8.230 nan 0.000 0.432 127 E N -0.451 119.782 120.200 0.055 0.000 2.236 127 E HA -0.271 4.079 4.350 -0.000 0.000 0.205 127 E C 1.973 178.597 176.600 0.040 0.000 1.028 127 E CA 1.534 57.957 56.400 0.039 0.000 0.827 127 E CB -0.268 29.444 29.700 0.020 0.000 0.735 127 E HN 0.406 nan 8.360 nan 0.000 0.470 128 I N 0.447 121.044 120.570 0.045 0.000 2.394 128 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 128 I C 2.181 178.339 176.117 0.068 0.000 1.136 128 I CA 1.006 62.334 61.300 0.047 0.000 1.425 128 I CB -0.807 37.233 38.000 0.068 0.000 1.079 128 I HN 0.065 nan 8.210 nan 0.000 0.425 129 V N 0.511 120.475 119.914 0.083 0.000 2.407 129 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 129 V C 2.381 178.516 176.094 0.069 0.000 1.041 129 V CA 1.263 63.610 62.300 0.078 0.000 1.040 129 V CB -0.742 31.124 31.823 0.073 0.000 0.671 129 V HN 0.332 nan 8.190 nan 0.000 0.455 130 E N 0.307 120.545 120.200 0.063 0.000 2.097 130 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 130 E C 2.208 178.853 176.600 0.074 0.000 1.000 130 E CA 1.782 58.219 56.400 0.061 0.000 0.804 130 E CB -0.150 29.581 29.700 0.052 0.000 0.740 130 E HN 0.470 nan 8.360 nan 0.000 0.454 131 V N 1.014 120.969 119.914 0.069 0.000 2.548 131 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 131 V C 2.213 178.366 176.094 0.098 0.000 1.055 131 V CA 1.050 63.400 62.300 0.083 0.000 1.065 131 V CB -0.285 31.558 31.823 0.034 0.000 0.681 131 V HN 0.281 nan 8.190 nan 0.000 0.462 132 L N -0.790 120.473 121.223 0.068 0.000 2.093 132 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 132 L C 2.375 179.317 176.870 0.120 0.000 1.085 132 L CA 1.350 56.232 54.840 0.070 0.000 0.755 132 L CB -0.393 41.705 42.059 0.065 0.000 0.904 132 L HN 0.312 nan 8.230 nan 0.000 0.435 133 L N -0.280 121.007 121.223 0.107 0.000 1.955 133 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 133 L C 2.599 179.539 176.870 0.117 0.000 1.072 133 L CA 1.491 56.388 54.840 0.095 0.000 0.755 133 L CB -0.574 41.527 42.059 0.070 0.000 0.888 133 L HN 0.158 nan 8.230 nan 0.000 0.432 134 K N -0.705 119.777 120.400 0.137 0.000 2.227 134 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 134 K C 0.987 177.630 176.600 0.071 0.000 1.045 134 K CA 1.746 58.105 56.287 0.120 0.000 0.931 134 K CB -0.159 32.459 32.500 0.198 0.000 0.721 134 K HN 0.238 nan 8.250 nan 0.000 0.469 135 Y N 0.032 120.338 120.300 0.010 0.000 2.746 135 Y HA 0.226 4.776 4.550 -0.000 0.000 0.312 135 Y C 0.641 176.543 175.900 0.004 0.000 1.117 135 Y CA 0.023 58.127 58.100 0.006 0.000 1.324 135 Y CB 0.690 39.153 38.460 0.005 0.000 1.173 135 Y HN 0.174 nan 8.280 nan 0.000 0.529 136 G N 0.840 109.690 108.800 0.083 0.000 2.417 136 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.291 136 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.291 136 G C -0.035 174.907 174.900 0.070 0.000 1.094 136 G CA -0.028 45.104 45.100 0.053 0.000 1.146 136 G HN 0.670 nan 8.290 nan 0.000 0.519 137 A N 0.908 123.775 122.820 0.077 0.000 2.302 137 A HA 0.558 4.878 4.320 -0.000 0.000 0.295 137 A C 0.647 178.270 177.584 0.064 0.000 1.235 137 A CA 0.094 52.178 52.037 0.078 0.000 0.876 137 A CB 0.567 19.619 19.000 0.087 0.000 1.133 137 A HN 0.613 nan 8.150 nan 0.000 0.533 138 D N 3.406 123.845 120.400 0.065 0.000 2.479 138 D HA -0.051 4.589 4.640 -0.000 0.000 0.253 138 D C 1.042 177.383 176.300 0.068 0.000 1.278 138 D CA 0.311 54.346 54.000 0.058 0.000 1.145 138 D CB 0.304 41.139 40.800 0.060 0.000 1.118 138 D HN 0.252 nan 8.370 nan 0.000 0.513 139 V N 3.510 123.451 119.914 0.046 0.000 3.330 139 V HA -0.149 3.971 4.120 -0.000 0.000 0.273 139 V C 0.436 176.541 176.094 0.019 0.000 1.179 139 V CA 1.076 63.396 62.300 0.034 0.000 1.174 139 V CB -0.601 31.230 31.823 0.014 0.000 0.794 139 V HN 0.326 nan 8.190 nan 0.000 0.527 140 N N 1.244 119.960 118.700 0.027 0.000 2.610 140 N HA 0.506 5.246 4.740 -0.000 0.000 0.309 140 N C -0.398 175.142 175.510 0.049 0.000 1.536 140 N CA 0.501 53.563 53.050 0.020 0.000 0.954 140 N CB 0.942 39.431 38.487 0.003 0.000 1.310 140 N HN 0.487 nan 8.380 nan 0.000 0.502 141 A N 0.743 123.618 122.820 0.093 0.000 2.317 141 A HA 0.547 4.867 4.320 -0.000 0.000 0.327 141 A C -0.333 177.354 177.584 0.171 0.000 1.178 141 A CA -0.692 51.440 52.037 0.159 0.000 0.817 141 A CB 0.638 19.802 19.000 0.274 0.000 1.189 141 A HN 0.351 nan 8.150 nan 0.000 0.489 142 Q N 1.952 121.835 119.800 0.139 0.000 2.368 142 Q HA 0.452 4.792 4.340 -0.000 0.000 0.263 142 Q C -1.081 174.990 176.000 0.119 0.000 1.009 142 Q CA -0.889 54.981 55.803 0.112 0.000 0.818 142 Q CB 1.342 30.113 28.738 0.055 0.000 1.239 142 Q HN 0.740 nan 8.270 nan 0.000 0.464 143 D N 2.603 123.106 120.400 0.172 0.000 2.325 143 D HA -0.072 4.568 4.640 -0.000 0.000 0.262 143 D C 0.792 177.018 176.300 -0.123 0.000 1.263 143 D CA -0.364 53.554 54.000 -0.137 0.000 1.020 143 D CB 0.592 41.169 40.800 -0.372 0.000 1.117 143 D HN 0.673 nan 8.370 nan 0.000 0.545 144 K N -1.437 118.829 120.400 -0.224 0.000 2.486 144 K HA 0.011 4.331 4.320 -0.000 0.000 0.194 144 K C 0.872 177.550 176.600 0.129 0.000 1.033 144 K CA 0.645 56.938 56.287 0.011 0.000 1.004 144 K CB -0.323 32.207 32.500 0.050 0.000 0.798 144 K HN 0.198 nan 8.250 nan 0.000 0.495 145 F N 1.031 120.962 119.950 -0.033 0.000 2.765 145 F HA 0.310 4.837 4.527 -0.000 0.000 0.302 145 F C 1.510 177.323 175.800 0.022 0.000 1.111 145 F CA 0.155 58.177 58.000 0.035 0.000 1.359 145 F CB 0.447 39.513 39.000 0.111 0.000 1.097 145 F HN 0.333 nan 8.300 nan 0.000 0.577 146 G N 0.745 109.629 108.800 0.141 0.000 2.153 146 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 146 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 146 G C 0.558 175.507 174.900 0.082 0.000 0.994 146 G CA 0.151 45.299 45.100 0.081 0.000 0.698 146 G HN 0.355 nan 8.290 nan 0.000 0.521 147 K N -0.388 120.071 120.400 0.099 0.000 2.245 147 K HA 0.749 5.069 4.320 -0.000 0.000 0.234 147 K C 0.392 176.955 176.600 -0.061 0.000 1.021 147 K CA -0.009 56.302 56.287 0.041 0.000 0.898 147 K CB 1.561 34.097 32.500 0.061 0.000 1.163 147 K HN 0.300 nan 8.250 nan 0.000 0.459 148 T N -2.932 111.566 114.554 -0.092 0.000 2.907 148 T HA 0.404 4.754 4.350 -0.000 0.000 0.290 148 T C 0.883 175.447 174.700 -0.226 0.000 1.066 148 T CA -0.287 61.711 62.100 -0.170 0.000 1.012 148 T CB 1.603 70.458 68.868 -0.022 0.000 1.184 148 T HN 0.509 nan 8.240 nan 0.000 0.522 149 A N 0.797 123.461 122.820 -0.259 0.000 2.148 149 A HA 0.036 4.356 4.320 -0.000 0.000 0.222 149 A C 1.693 179.251 177.584 -0.043 0.000 1.161 149 A CA 1.680 53.603 52.037 -0.189 0.000 0.662 149 A CB -1.177 17.775 19.000 -0.080 0.000 0.799 149 A HN 0.818 nan 8.150 nan 0.000 0.466 150 F N 0.399 120.265 119.950 -0.140 0.000 2.104 150 F HA 0.016 4.543 4.527 -0.000 0.000 0.288 150 F C 1.670 177.419 175.800 -0.085 0.000 1.107 150 F CA 1.539 59.486 58.000 -0.088 0.000 1.208 150 F CB -0.730 38.233 39.000 -0.061 0.000 1.033 150 F HN 0.269 nan 8.300 nan 0.000 0.478 151 D N 0.116 120.448 120.400 -0.113 0.000 2.280 151 D HA -0.198 4.442 4.640 -0.000 0.000 0.206 151 D C 1.997 178.176 176.300 -0.202 0.000 0.988 151 D CA 1.285 55.170 54.000 -0.191 0.000 0.886 151 D CB -0.042 40.734 40.800 -0.041 0.000 0.914 151 D HN 0.182 nan 8.370 nan 0.000 0.473 152 I N -0.138 120.305 120.570 -0.212 0.000 3.251 152 I HA -0.047 4.123 4.170 -0.000 0.000 0.277 152 I C 1.875 177.893 176.117 -0.165 0.000 1.268 152 I CA 0.695 61.872 61.300 -0.205 0.000 1.449 152 I CB -0.708 37.064 38.000 -0.381 0.000 1.083 152 I HN -0.062 nan 8.210 nan 0.000 0.464 153 S N 1.007 116.583 115.700 -0.206 0.000 2.388 153 S HA 0.097 4.567 4.470 -0.000 0.000 0.223 153 S C 2.045 176.543 174.600 -0.170 0.000 1.034 153 S CA 0.698 58.797 58.200 -0.168 0.000 0.963 153 S CB 0.063 63.156 63.200 -0.179 0.000 0.827 153 S HN 0.311 nan 8.310 nan 0.000 0.481 154 I N 2.122 122.544 120.570 -0.247 0.000 2.141 154 I HA -0.153 4.017 4.170 -0.000 0.000 0.236 154 I C 2.031 178.081 176.117 -0.112 0.000 1.071 154 I CA 1.352 62.537 61.300 -0.191 0.000 1.345 154 I CB -0.706 37.143 38.000 -0.251 0.000 1.066 154 I HN 0.126 nan 8.210 nan 0.000 0.406 155 D N 1.242 121.583 120.400 -0.099 0.000 2.154 155 D HA -0.238 4.402 4.640 -0.000 0.000 0.190 155 D C 1.633 177.916 176.300 -0.028 0.000 1.003 155 D CA 1.479 55.452 54.000 -0.044 0.000 0.849 155 D CB -0.435 40.356 40.800 -0.014 0.000 0.942 155 D HN 0.161 nan 8.370 nan 0.000 0.446 156 N N -0.329 118.354 118.700 -0.029 0.000 2.626 156 N HA 0.063 4.803 4.740 -0.000 0.000 0.193 156 N C 0.701 176.196 175.510 -0.025 0.000 1.213 156 N CA 0.898 53.938 53.050 -0.016 0.000 0.914 156 N CB 0.042 38.524 38.487 -0.008 0.000 0.994 156 N HN 0.274 nan 8.380 nan 0.000 0.447 157 G N 0.622 109.401 108.800 -0.035 0.000 2.283 157 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.280 157 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.280 157 G C -0.070 174.813 174.900 -0.029 0.000 1.029 157 G CA 0.115 45.196 45.100 -0.031 0.000 0.840 157 G HN 0.544 nan 8.290 nan 0.000 0.505 158 N N 0.094 118.772 118.700 -0.037 0.000 2.564 158 N HA 0.333 5.073 4.740 -0.000 0.000 0.248 158 N C 1.312 176.801 175.510 -0.035 0.000 0.986 158 N CA 0.083 53.116 53.050 -0.028 0.000 0.921 158 N CB 0.395 38.867 38.487 -0.025 0.000 1.136 158 N HN 0.558 nan 8.380 nan 0.000 0.509 159 E N 1.925 122.111 120.200 -0.023 0.000 2.400 159 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 159 E C -0.094 176.505 176.600 -0.002 0.000 1.012 159 E CA 0.407 56.795 56.400 -0.020 0.000 0.875 159 E CB 0.190 29.881 29.700 -0.016 0.000 0.859 159 E HN 0.437 nan 8.360 nan 0.000 0.498 160 D N 1.109 121.512 120.400 0.005 0.000 2.264 160 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 160 D C 1.645 177.958 176.300 0.022 0.000 0.966 160 D CA 0.478 54.488 54.000 0.016 0.000 0.864 160 D CB 0.031 40.842 40.800 0.018 0.000 0.933 160 D HN 0.163 nan 8.370 nan 0.000 0.499 161 L N 0.283 121.515 121.223 0.014 0.000 2.465 161 L HA 0.158 4.498 4.340 -0.000 0.000 0.224 161 L C 1.769 178.657 176.870 0.029 0.000 1.145 161 L CA 0.574 55.425 54.840 0.019 0.000 0.834 161 L CB -0.485 41.575 42.059 0.002 0.000 0.944 161 L HN -0.045 nan 8.230 nan 0.000 0.451 162 A N -0.968 121.870 122.820 0.030 0.000 2.272 162 A HA -0.140 4.180 4.320 -0.000 0.000 0.213 162 A C 1.920 179.564 177.584 0.101 0.000 1.183 162 A CA 0.794 52.877 52.037 0.076 0.000 0.719 162 A CB -0.561 18.483 19.000 0.072 0.000 0.771 162 A HN 0.512 nan 8.150 nan 0.000 0.484 163 E N 0.804 121.044 120.200 0.067 0.000 2.103 163 E HA -0.247 4.103 4.350 -0.000 0.000 0.229 163 E C 1.169 177.807 176.600 0.063 0.000 1.061 163 E CA 1.647 58.082 56.400 0.058 0.000 0.916 163 E CB -0.851 28.879 29.700 0.050 0.000 0.806 163 E HN 0.897 nan 8.360 nan 0.000 0.489 164 I N 0.214 120.825 120.570 0.069 0.000 2.769 164 I HA -0.043 4.127 4.170 -0.000 0.000 0.285 164 I C 0.929 177.079 176.117 0.055 0.000 1.173 164 I CA 0.078 61.411 61.300 0.055 0.000 1.389 164 I CB 0.026 38.060 38.000 0.057 0.000 1.404 164 I HN 0.003 nan 8.210 nan 0.000 0.544 165 L N 4.633 125.862 121.223 0.011 0.000 2.739 165 L HA 0.382 4.722 4.340 -0.000 0.000 0.196 165 L C 0.352 177.158 176.870 -0.106 0.000 1.405 165 L CA -0.445 54.375 54.840 -0.034 0.000 2.722 165 L CB -0.216 41.842 42.059 -0.002 0.000 2.563 165 L HN 0.641 nan 8.230 nan 0.000 1.005 166 Q N 0.000 119.754 119.800 -0.076 0.000 2.315 166 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 166 Q CA 0.000 55.753 55.803 -0.083 0.000 1.022 166 Q CB 0.000 28.689 28.738 -0.081 0.000 1.108 166 Q HN 0.000 nan 8.270 nan 0.000 0.481