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 1f6r_1_F DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.633 176.600 0.055 0.000 1.382 1 E CA 0.000 56.427 56.400 0.045 0.000 0.976 1 E CB 0.000 29.724 29.700 0.040 0.000 0.812 2 Q N 3.916 123.750 119.800 0.057 0.000 2.563 2 Q HA 0.344 4.684 4.340 0.000 0.000 0.232 2 Q C -0.433 175.618 176.000 0.085 0.000 1.106 2 Q CA -0.314 55.537 55.803 0.080 0.000 0.913 2 Q CB 0.455 29.237 28.738 0.074 0.000 1.175 2 Q HN 0.479 nan 8.270 nan 0.000 0.540 3 L N 1.199 122.474 121.223 0.086 0.000 2.476 3 L HA 0.288 4.628 4.340 0.000 0.000 0.264 3 L C 1.227 178.114 176.870 0.028 0.000 1.224 3 L CA -0.164 54.692 54.840 0.027 0.000 0.821 3 L CB 0.073 42.110 42.059 -0.037 0.000 1.101 3 L HN 0.430 nan 8.230 nan 0.000 0.488 4 T N -2.986 111.532 114.554 -0.060 0.000 2.936 4 T HA 0.198 4.548 4.350 0.000 0.000 0.282 4 T C 0.803 175.315 174.700 -0.313 0.000 1.003 4 T CA -0.870 61.194 62.100 -0.060 0.000 1.005 4 T CB 1.753 70.607 68.868 -0.023 0.000 1.097 4 T HN 0.636 nan 8.240 nan 0.000 0.532 5 K N -0.543 119.713 120.400 -0.240 0.000 2.063 5 K HA -0.131 4.189 4.320 0.000 0.000 0.208 5 K C 2.148 178.663 176.600 -0.142 0.000 1.048 5 K CA 1.498 57.606 56.287 -0.298 0.000 0.928 5 K CB -0.651 31.856 32.500 0.012 0.000 0.713 5 K HN 0.706 nan 8.250 nan 0.000 0.442 6 c N 1.290 119.843 118.600 -0.079 0.000 2.440 6 c HA -0.021 4.549 4.570 0.000 0.000 0.278 6 c C 2.310 176.411 174.090 0.017 0.000 1.295 6 c CA 0.761 57.080 56.329 -0.018 0.000 1.738 6 c CB -0.628 41.858 42.510 -0.040 0.000 1.987 6 c HN 0.548 nan 8.230 nan 0.000 0.492 7 E N -0.204 119.971 120.200 -0.043 0.000 2.110 7 E HA -0.170 4.180 4.350 0.000 0.000 0.193 7 E C 2.088 178.663 176.600 -0.041 0.000 0.988 7 E CA 1.296 57.677 56.400 -0.033 0.000 0.804 7 E CB -0.094 29.577 29.700 -0.048 0.000 0.745 7 E HN 0.485 nan 8.360 nan 0.000 0.458 8 V N 0.820 120.664 119.914 -0.117 0.000 2.358 8 V HA -0.223 3.897 4.120 0.000 0.000 0.246 8 V C 1.949 178.037 176.094 -0.010 0.000 1.047 8 V CA 1.507 63.734 62.300 -0.122 0.000 1.035 8 V CB -0.463 31.168 31.823 -0.320 0.000 0.658 8 V HN 0.229 nan 8.190 nan 0.000 0.452 9 F N 0.757 120.661 119.950 -0.076 0.000 2.202 9 F HA -0.186 4.341 4.527 0.000 0.000 0.301 9 F C 2.508 178.304 175.800 -0.007 0.000 1.082 9 F CA 1.706 59.702 58.000 -0.006 0.000 1.313 9 F CB -0.116 38.889 39.000 0.009 0.000 1.024 9 F HN -0.017 nan 8.300 nan 0.000 0.495 10 R N 0.187 120.759 120.500 0.121 0.000 2.052 10 R HA -0.086 4.254 4.340 0.000 0.000 0.226 10 R C 2.127 178.411 176.300 -0.027 0.000 1.145 10 R CA 1.545 57.678 56.100 0.055 0.000 0.952 10 R CB -0.516 29.821 30.300 0.062 0.000 0.847 10 R HN 0.356 nan 8.270 nan 0.000 0.431 11 E N 0.810 120.991 120.200 -0.032 0.000 2.333 11 E HA -0.144 4.206 4.350 0.000 0.000 0.198 11 E C 1.328 177.878 176.600 -0.084 0.000 1.007 11 E CA 0.723 57.095 56.400 -0.047 0.000 0.845 11 E CB 0.033 29.715 29.700 -0.031 0.000 0.766 11 E HN 0.369 nan 8.360 nan 0.000 0.507 12 L N 0.845 121.994 121.223 -0.124 0.000 2.741 12 L HA 0.139 4.479 4.340 0.000 0.000 0.237 12 L C 1.960 178.686 176.870 -0.241 0.000 1.178 12 L CA -0.189 54.537 54.840 -0.190 0.000 0.973 12 L CB 0.053 42.002 42.059 -0.183 0.000 1.255 12 L HN -0.041 nan 8.230 nan 0.000 0.498 13 K N 0.553 120.842 120.400 -0.185 0.000 2.160 13 K HA -0.206 4.114 4.320 0.000 0.000 0.206 13 K C 1.060 177.577 176.600 -0.137 0.000 1.047 13 K CA 1.348 57.537 56.287 -0.163 0.000 0.930 13 K CB 0.139 32.580 32.500 -0.098 0.000 0.720 13 K HN 0.311 nan 8.250 nan 0.000 0.450 14 D N 0.582 120.893 120.400 -0.148 0.000 2.310 14 D HA -0.083 4.557 4.640 0.000 0.000 0.212 14 D C 1.554 177.755 176.300 -0.165 0.000 0.965 14 D CA 0.634 54.554 54.000 -0.134 0.000 0.879 14 D CB 0.110 40.824 40.800 -0.144 0.000 0.921 14 D HN 0.190 nan 8.370 nan 0.000 0.510 15 L N -0.005 121.046 121.223 -0.286 0.000 2.558 15 L HA 0.051 4.391 4.340 0.000 0.000 0.225 15 L C 0.975 177.832 176.870 -0.022 0.000 1.128 15 L CA -0.176 54.447 54.840 -0.362 0.000 0.868 15 L CB -0.032 41.369 42.059 -1.098 0.000 1.006 15 L HN -0.186 nan 8.230 nan 0.000 0.454 16 K N 1.104 121.493 120.400 -0.018 0.000 2.437 16 K HA 0.055 4.375 4.320 0.000 0.000 0.277 16 K C 1.256 177.937 176.600 0.136 0.000 1.073 16 K CA 1.032 57.364 56.287 0.075 0.000 1.105 16 K CB 0.057 32.558 32.500 0.001 0.000 0.881 16 K HN 0.224 nan 8.250 nan 0.000 0.475 17 G N 3.207 112.119 108.800 0.187 0.000 2.220 17 G HA2 -0.363 3.597 3.960 0.000 0.000 0.269 17 G HA3 -0.363 3.597 3.960 0.000 0.000 0.269 17 G C -0.120 174.878 174.900 0.164 0.000 0.977 17 G CA 0.532 45.718 45.100 0.144 0.000 0.634 17 G HN 0.754 nan 8.290 nan 0.000 0.539 18 Y N 1.246 121.621 120.300 0.124 0.000 2.632 18 Y HA 0.333 4.883 4.550 0.000 0.000 0.329 18 Y C 1.613 177.587 175.900 0.124 0.000 1.174 18 Y CA 1.301 59.461 58.100 0.100 0.000 1.469 18 Y CB 0.499 39.002 38.460 0.072 0.000 1.242 18 Y HN 1.223 nan 8.280 nan 0.000 0.540 19 G N 3.419 112.094 108.800 -0.209 0.000 2.166 19 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 19 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 19 G C 0.978 175.881 174.900 0.006 0.000 0.986 19 G CA 0.658 45.728 45.100 -0.050 0.000 0.683 19 G HN 2.075 nan 8.290 nan 0.000 0.527 20 G N -2.510 106.298 108.800 0.013 0.000 2.176 20 G HA2 0.070 4.030 3.960 0.000 0.000 0.253 20 G HA3 0.070 4.030 3.960 0.000 0.000 0.253 20 G C 0.996 175.915 174.900 0.031 0.000 0.979 20 G CA 1.326 46.438 45.100 0.019 0.000 0.641 20 G HN 2.286 nan 8.290 nan 0.000 0.530 21 V N 1.518 121.464 119.914 0.052 0.000 2.509 21 V HA 0.807 4.927 4.120 0.000 0.000 0.284 21 V C 0.736 176.864 176.094 0.056 0.000 1.047 21 V CA 0.428 62.695 62.300 -0.056 0.000 0.952 21 V CB 1.496 33.072 31.823 -0.411 0.000 0.988 21 V HN 1.289 nan 8.190 nan 0.000 0.469 22 S N 5.732 121.442 115.700 0.017 0.000 2.614 22 S HA 0.347 4.817 4.470 0.000 0.000 0.265 22 S C 0.990 175.688 174.600 0.165 0.000 1.303 22 S CA -0.476 57.785 58.200 0.101 0.000 1.000 22 S CB 1.140 64.397 63.200 0.095 0.000 0.935 22 S HN 0.818 nan 8.310 nan 0.000 0.551 23 L N 1.292 122.612 121.223 0.162 0.000 2.046 23 L HA -0.014 4.326 4.340 0.000 0.000 0.208 23 L C -0.434 176.543 176.870 0.178 0.000 1.077 23 L CA 1.098 55.986 54.840 0.080 0.000 0.747 23 L CB -1.400 40.387 42.059 -0.454 0.000 0.896 23 L HN 0.595 nan 8.230 nan 0.000 0.432 24 P HA -0.199 nan 4.420 nan 0.000 0.215 24 P C 1.172 178.555 177.300 0.138 0.000 1.153 24 P CA 1.468 64.794 63.100 0.378 0.000 0.853 24 P CB 0.015 31.942 31.700 0.379 0.000 0.788 25 E N -0.898 119.320 120.200 0.030 0.000 2.085 25 E HA -0.201 4.149 4.350 0.000 0.000 0.194 25 E C 2.117 178.613 176.600 -0.174 0.000 0.994 25 E CA 1.267 57.598 56.400 -0.115 0.000 0.801 25 E CB -0.543 29.075 29.700 -0.138 0.000 0.743 25 E HN 0.352 nan 8.360 nan 0.000 0.453 26 W N 0.203 121.489 121.300 -0.024 0.000 2.381 26 W HA -0.169 4.491 4.660 0.000 0.000 0.301 26 W C 2.292 178.771 176.519 -0.068 0.000 1.205 26 W CA 0.421 57.731 57.345 -0.059 0.000 1.285 26 W CB -0.342 29.088 29.460 -0.050 0.000 1.133 26 W HN -0.079 nan 8.180 nan 0.000 0.521 27 V N -0.420 119.629 119.914 0.225 0.000 2.343 27 V HA -0.356 3.764 4.120 0.000 0.000 0.247 27 V C 2.144 178.261 176.094 0.039 0.000 1.051 27 V CA 1.712 64.153 62.300 0.235 0.000 1.036 27 V CB -1.387 30.678 31.823 0.404 0.000 0.654 27 V HN 0.452 nan 8.190 nan 0.000 0.451 28 c N 0.237 118.570 118.600 -0.444 0.000 2.432 28 c HA -0.183 4.387 4.570 0.000 0.000 0.277 28 c C 3.047 176.900 174.090 -0.394 0.000 1.249 28 c CA 2.046 57.637 56.329 -1.229 0.000 1.725 28 c CB -1.179 40.438 42.510 -1.489 0.000 2.028 28 c HN 0.640 nan 8.230 nan 0.000 0.477 29 T N 0.686 115.119 114.554 -0.202 0.000 2.708 29 T HA -0.173 4.177 4.350 0.000 0.000 0.266 29 T C 1.844 176.496 174.700 -0.080 0.000 1.037 29 T CA 2.558 64.604 62.100 -0.090 0.000 1.146 29 T CB -0.741 68.044 68.868 -0.138 0.000 0.865 29 T HN 0.873 nan 8.240 nan 0.000 0.435 30 T N 0.510 115.014 114.554 -0.083 0.000 2.867 30 T HA -0.063 4.287 4.350 0.000 0.000 0.268 30 T C 1.722 176.345 174.700 -0.129 0.000 1.057 30 T CA 0.691 62.695 62.100 -0.160 0.000 1.136 30 T CB -0.716 68.028 68.868 -0.208 0.000 0.874 30 T HN 0.299 nan 8.240 nan 0.000 0.466 31 F N 2.700 122.487 119.950 -0.272 0.000 2.075 31 F HA -0.064 4.463 4.527 0.000 0.000 0.297 31 F C 2.156 177.661 175.800 -0.492 0.000 1.113 31 F CA 1.378 58.989 58.000 -0.649 0.000 1.218 31 F CB -0.786 37.877 39.000 -0.561 0.000 0.984 31 F HN 0.236 nan 8.300 nan 0.000 0.472 32 H N -1.355 117.499 119.070 -0.360 0.000 2.546 32 H HA -0.004 4.552 4.556 0.000 0.000 0.277 32 H C 2.031 177.209 175.328 -0.250 0.000 1.004 32 H CA 1.510 57.348 56.048 -0.351 0.000 1.231 32 H CB -0.187 29.500 29.762 -0.124 0.000 1.382 32 H HN 0.250 nan 8.280 nan 0.000 0.580 33 T N -1.425 113.055 114.554 -0.123 0.000 2.901 33 T HA -0.043 4.307 4.350 0.000 0.000 0.252 33 T C 1.709 176.347 174.700 -0.105 0.000 1.035 33 T CA 1.324 63.396 62.100 -0.046 0.000 1.142 33 T CB 0.096 68.972 68.868 0.013 0.000 0.869 33 T HN 0.447 nan 8.240 nan 0.000 0.442 34 S N -0.809 114.779 115.700 -0.186 0.000 2.817 34 S HA 0.444 4.914 4.470 0.000 0.000 0.262 34 S C 1.463 175.931 174.600 -0.219 0.000 1.051 34 S CA 0.499 58.606 58.200 -0.153 0.000 1.185 34 S CB 0.408 63.556 63.200 -0.087 0.000 1.152 34 S HN 0.626 nan 8.310 nan 0.000 0.653 35 G N 1.465 110.005 108.800 -0.432 0.000 2.203 35 G HA2 -0.360 3.600 3.960 0.000 0.000 0.263 35 G HA3 -0.360 3.600 3.960 0.000 0.000 0.263 35 G C 0.359 175.110 174.900 -0.249 0.000 1.012 35 G CA 0.351 45.140 45.100 -0.519 0.000 0.749 35 G HN 1.037 nan 8.290 nan 0.000 0.512 36 Y N -2.545 117.739 120.300 -0.027 0.000 4.786 36 Y HA -0.220 4.330 4.550 0.000 0.000 0.243 36 Y C 0.824 176.714 175.900 -0.016 0.000 1.027 36 Y CA 0.298 58.395 58.100 -0.005 0.000 2.052 36 Y CB -1.554 36.950 38.460 0.074 0.000 1.578 36 Y HN 0.495 nan 8.280 nan 0.000 0.655 37 D N 1.578 122.027 120.400 0.082 0.000 2.380 37 D HA 0.163 4.803 4.640 0.000 0.000 0.230 37 D C 1.209 177.539 176.300 0.049 0.000 1.154 37 D CA 0.646 54.681 54.000 0.059 0.000 0.859 37 D CB 1.168 41.984 40.800 0.026 0.000 1.045 37 D HN 0.277 nan 8.370 nan 0.000 0.495 38 T N 0.815 115.405 114.554 0.061 0.000 3.051 38 T HA -0.122 4.228 4.350 0.000 0.000 0.269 38 T C 0.958 175.715 174.700 0.095 0.000 1.127 38 T CA 0.903 63.045 62.100 0.071 0.000 1.107 38 T CB -0.013 68.898 68.868 0.071 0.000 0.898 38 T HN 0.442 nan 8.240 nan 0.000 0.517 39 Q N 0.572 120.420 119.800 0.079 0.000 2.172 39 Q HA 0.495 4.835 4.340 0.000 0.000 0.217 39 Q C 0.424 176.467 176.000 0.071 0.000 0.832 39 Q CA -0.327 55.528 55.803 0.087 0.000 1.010 39 Q CB 0.733 29.512 28.738 0.069 0.000 1.133 39 Q HN 0.647 nan 8.270 nan 0.000 0.489 40 A N 1.892 124.747 122.820 0.059 0.000 2.520 40 A HA 0.358 4.678 4.320 0.000 0.000 0.245 40 A C -0.193 177.407 177.584 0.027 0.000 1.072 40 A CA 0.205 52.260 52.037 0.030 0.000 0.761 40 A CB -0.039 18.971 19.000 0.017 0.000 1.004 40 A HN 0.484 nan 8.150 nan 0.000 0.499 41 I N 2.420 122.975 120.570 -0.025 0.000 2.656 41 I HA 0.586 4.756 4.170 0.000 0.000 0.292 41 I C -1.513 174.537 176.117 -0.113 0.000 1.144 41 I CA -0.616 60.614 61.300 -0.117 0.000 1.038 41 I CB 2.247 40.157 38.000 -0.149 0.000 1.244 41 I HN 0.323 nan 8.210 nan 0.000 0.420 42 V N 7.021 126.849 119.914 -0.142 0.000 2.462 42 V HA 0.344 4.464 4.120 0.000 0.000 0.288 42 V C -0.496 175.538 176.094 -0.099 0.000 1.020 42 V CA -0.437 61.810 62.300 -0.088 0.000 0.857 42 V CB 1.399 33.195 31.823 -0.044 0.000 1.013 42 V HN 0.785 nan 8.190 nan 0.000 0.431 43 Q N 4.284 124.032 119.800 -0.086 0.000 2.274 43 Q HA 0.500 4.840 4.340 0.000 0.000 0.256 43 Q C -0.451 175.532 176.000 -0.028 0.000 0.927 43 Q CA -0.143 55.622 55.803 -0.064 0.000 0.939 43 Q CB 1.222 29.926 28.738 -0.058 0.000 1.201 43 Q HN 0.854 nan 8.270 nan 0.000 0.426 44 N N 1.994 120.687 118.700 -0.012 0.000 2.815 44 N HA 0.196 4.936 4.740 0.000 0.000 0.315 44 N C 0.094 175.606 175.510 0.004 0.000 1.320 44 N CA -0.826 52.223 53.050 -0.002 0.000 0.846 44 N CB 0.515 39.004 38.487 0.003 0.000 1.344 44 N HN 0.566 nan 8.380 nan 0.000 0.593 45 N N 0.277 118.980 118.700 0.005 0.000 2.120 45 N HA -0.124 4.616 4.740 0.000 0.000 0.188 45 N C 0.055 175.572 175.510 0.011 0.000 1.024 45 N CA 1.672 54.726 53.050 0.006 0.000 0.852 45 N CB 0.060 38.549 38.487 0.004 0.000 1.003 45 N HN 0.493 nan 8.380 nan 0.000 0.424 46 D N -1.881 118.528 120.400 0.015 0.000 2.423 46 D HA 0.089 4.729 4.640 0.000 0.000 0.212 46 D C 0.237 176.558 176.300 0.036 0.000 1.060 46 D CA 0.298 54.310 54.000 0.021 0.000 0.872 46 D CB 0.484 41.294 40.800 0.017 0.000 1.012 46 D HN 0.313 nan 8.370 nan 0.000 0.503 47 S N -0.438 115.287 115.700 0.042 0.000 2.685 47 S HA 0.663 5.133 4.470 0.000 0.000 0.282 47 S C -0.738 173.897 174.600 0.059 0.000 1.159 47 S CA -0.514 57.728 58.200 0.069 0.000 0.833 47 S CB 2.747 65.994 63.200 0.078 0.000 1.151 47 S HN -0.139 nan 8.310 nan 0.000 0.485 48 T N 1.639 116.249 114.554 0.093 0.000 2.993 48 T HA 0.485 4.835 4.350 0.000 0.000 0.312 48 T C -1.772 172.955 174.700 0.045 0.000 1.115 48 T CA -0.755 61.341 62.100 -0.007 0.000 1.027 48 T CB 1.581 70.395 68.868 -0.089 0.000 1.116 48 T HN 0.678 nan 8.240 nan 0.000 0.464 49 E N 2.518 122.700 120.200 -0.031 0.000 2.179 49 E HA 0.416 4.766 4.350 0.000 0.000 0.275 49 E C -1.197 175.403 176.600 -0.001 0.000 0.945 49 E CA -0.679 55.786 56.400 0.109 0.000 0.792 49 E CB 1.850 31.619 29.700 0.115 0.000 1.125 49 E HN 0.592 nan 8.360 nan 0.000 0.397 50 Y N 0.361 120.770 120.300 0.181 0.000 2.409 50 Y HA 0.470 5.020 4.550 0.000 0.000 0.339 50 Y C 1.206 177.210 175.900 0.175 0.000 1.033 50 Y CA 0.078 58.299 58.100 0.202 0.000 1.094 50 Y CB 2.069 40.726 38.460 0.327 0.000 1.210 50 Y HN 0.875 nan 8.280 nan 0.000 0.456 51 G N 1.500 110.491 108.800 0.318 0.000 2.682 51 G HA2 -0.349 3.611 3.960 0.000 0.000 0.256 51 G HA3 -0.349 3.611 3.960 0.000 0.000 0.256 51 G C 0.556 175.527 174.900 0.118 0.000 1.333 51 G CA 0.205 45.439 45.100 0.223 0.000 0.904 51 G HN 0.826 nan 8.290 nan 0.000 0.569 52 L N -1.150 120.105 121.223 0.053 0.000 2.051 52 L HA 0.050 4.390 4.340 0.000 0.000 0.214 52 L C 2.411 179.115 176.870 -0.277 0.000 1.076 52 L CA 2.932 57.687 54.840 -0.141 0.000 0.758 52 L CB -0.389 41.510 42.059 -0.267 0.000 0.890 52 L HN 0.510 nan 8.230 nan 0.000 0.433 53 F N -1.176 118.782 119.950 0.012 0.000 2.727 53 F HA 0.192 4.719 4.527 0.000 0.000 0.302 53 F C 0.770 176.704 175.800 0.224 0.000 1.097 53 F CA -0.403 57.635 58.000 0.062 0.000 1.330 53 F CB -0.046 38.945 39.000 -0.015 0.000 1.084 53 F HN -0.016 nan 8.300 nan 0.000 0.578 54 Q N 1.272 121.233 119.800 0.269 0.000 2.454 54 Q HA -0.198 4.142 4.340 0.000 0.000 0.341 54 Q C -0.361 175.820 176.000 0.301 0.000 1.437 54 Q CA 0.614 56.568 55.803 0.251 0.000 0.935 54 Q CB -1.709 27.156 28.738 0.211 0.000 1.164 54 Q HN 0.469 nan 8.270 nan 0.000 0.373 55 I N 1.866 122.585 120.570 0.248 0.000 2.371 55 I HA 0.047 4.217 4.170 0.000 0.000 0.290 55 I C 1.077 177.436 176.117 0.404 0.000 1.028 55 I CA -0.351 61.071 61.300 0.203 0.000 1.345 55 I CB 0.783 38.668 38.000 -0.191 0.000 1.407 55 I HN 0.323 nan 8.210 nan 0.000 0.501 56 N N 4.790 123.775 118.700 0.475 0.000 2.508 56 N HA 0.070 4.810 4.740 0.000 0.000 0.285 56 N C 0.504 176.265 175.510 0.418 0.000 1.144 56 N CA -0.679 52.635 53.050 0.439 0.000 0.978 56 N CB 0.658 39.344 38.487 0.332 0.000 1.180 56 N HN 0.544 nan 8.380 nan 0.000 0.484 57 N N 1.456 120.370 118.700 0.356 0.000 2.461 57 N HA -0.055 4.685 4.740 0.000 0.000 0.188 57 N C 0.263 175.849 175.510 0.127 0.000 1.134 57 N CA 0.524 53.727 53.050 0.255 0.000 0.878 57 N CB 0.079 38.751 38.487 0.308 0.000 0.972 57 N HN 0.495 nan 8.380 nan 0.000 0.456 58 K N 0.304 120.755 120.400 0.084 0.000 2.186 58 K HA 0.238 4.558 4.320 0.000 0.000 0.202 58 K C 1.457 177.990 176.600 -0.111 0.000 1.052 58 K CA 0.537 56.826 56.287 0.002 0.000 0.965 58 K CB 0.470 32.972 32.500 0.004 0.000 0.746 58 K HN 0.342 nan 8.250 nan 0.000 0.457 59 I N -2.631 117.790 120.570 -0.248 0.000 3.873 59 I HA -0.000 4.170 4.170 0.000 0.000 0.284 59 I C 1.543 177.291 176.117 -0.615 0.000 1.186 59 I CA 0.031 60.974 61.300 -0.594 0.000 1.362 59 I CB 0.035 37.348 38.000 -1.145 0.000 1.432 59 I HN 0.025 nan 8.210 nan 0.000 0.454 60 W N 1.697 123.025 121.300 0.045 0.000 2.494 60 W HA 0.092 4.752 4.660 0.000 0.000 0.286 60 W C 1.161 177.741 176.519 0.102 0.000 1.218 60 W CA -0.023 57.355 57.345 0.055 0.000 1.313 60 W CB -0.168 29.317 29.460 0.042 0.000 1.105 60 W HN 0.196 nan 8.180 nan 0.000 0.561 61 c N -1.294 117.475 118.600 0.282 0.000 3.154 61 c HA 0.615 5.185 4.570 0.000 0.000 0.312 61 c C -0.308 173.814 174.090 0.054 0.000 1.349 61 c CA -1.771 54.656 56.329 0.163 0.000 1.518 61 c CB 1.329 43.955 42.510 0.192 0.000 1.934 61 c HN 0.021 nan 8.230 nan 0.000 0.462 62 K N 1.288 121.681 120.400 -0.012 0.000 2.258 62 K HA 0.438 4.758 4.320 0.000 0.000 0.284 62 K C -1.029 175.554 176.600 -0.028 0.000 1.051 62 K CA 0.273 56.552 56.287 -0.013 0.000 0.923 62 K CB 0.680 33.166 32.500 -0.024 0.000 1.046 62 K HN 0.821 nan 8.250 nan 0.000 0.474 63 D N 1.612 122.023 120.400 0.018 0.000 2.497 63 D HA 0.169 4.809 4.640 0.000 0.000 0.243 63 D C 0.083 176.409 176.300 0.043 0.000 1.039 63 D CA -0.423 53.604 54.000 0.046 0.000 1.052 63 D CB 1.801 42.671 40.800 0.117 0.000 1.344 63 D HN 0.428 nan 8.370 nan 0.000 0.553 64 D N -0.418 120.016 120.400 0.057 0.000 2.271 64 D HA -0.050 4.590 4.640 0.000 0.000 0.206 64 D C 1.374 177.697 176.300 0.038 0.000 0.967 64 D CA 0.690 54.713 54.000 0.039 0.000 0.867 64 D CB 0.348 41.174 40.800 0.043 0.000 0.960 64 D HN 0.365 nan 8.370 nan 0.000 0.509 65 Q N -0.250 119.587 119.800 0.062 0.000 2.137 65 Q HA 0.003 4.343 4.340 0.000 0.000 0.198 65 Q C -0.249 175.773 176.000 0.037 0.000 0.960 65 Q CA 0.776 56.610 55.803 0.052 0.000 0.847 65 Q CB 0.392 29.176 28.738 0.077 0.000 0.915 65 Q HN 0.008 nan 8.270 nan 0.000 0.448 66 N N 0.937 119.667 118.700 0.051 0.000 2.790 66 N HA 0.177 4.917 4.740 0.000 0.000 0.256 66 N C -2.344 173.193 175.510 0.044 0.000 1.409 66 N CA -1.063 52.011 53.050 0.040 0.000 0.799 66 N CB 1.741 40.263 38.487 0.057 0.000 1.170 66 N HN 0.228 nan 8.380 nan 0.000 0.507 67 P HA -0.052 nan 4.420 nan 0.000 0.230 67 P C 0.435 177.836 177.300 0.169 0.000 1.158 67 P CA 0.973 64.108 63.100 0.059 0.000 0.769 67 P CB 0.430 32.143 31.700 0.022 0.000 0.807 68 H N -0.694 118.371 119.070 -0.009 0.000 2.517 68 H HA 0.215 4.771 4.556 0.000 0.000 0.282 68 H C 0.652 175.962 175.328 -0.029 0.000 1.023 68 H CA -0.749 55.288 56.048 -0.018 0.000 1.169 68 H CB -0.581 29.170 29.762 -0.017 0.000 1.454 68 H HN 0.071 nan 8.280 nan 0.000 0.556 69 S N 0.256 116.005 115.700 0.082 0.000 2.563 69 S HA -0.030 4.440 4.470 0.000 0.000 0.284 69 S C 1.589 176.170 174.600 -0.032 0.000 1.331 69 S CA 0.195 58.401 58.200 0.010 0.000 1.047 69 S CB 0.661 63.869 63.200 0.014 0.000 0.859 69 S HN 0.489 nan 8.310 nan 0.000 0.514 70 S N 3.205 118.851 115.700 -0.089 0.000 2.500 70 S HA -0.117 4.353 4.470 0.000 0.000 0.239 70 S C 0.993 175.544 174.600 -0.081 0.000 0.989 70 S CA 0.867 59.003 58.200 -0.107 0.000 0.951 70 S CB -0.890 62.209 63.200 -0.169 0.000 0.759 70 S HN 1.049 nan 8.310 nan 0.000 0.523 71 N N 0.858 119.522 118.700 -0.060 0.000 2.707 71 N HA -0.162 4.578 4.740 0.000 0.000 0.253 71 N C 0.418 175.939 175.510 0.018 0.000 0.998 71 N CA 0.606 53.653 53.050 -0.005 0.000 0.751 71 N CB -1.664 36.822 38.487 -0.001 0.000 0.920 71 N HN 0.389 nan 8.380 nan 0.000 0.539 72 I N -1.088 119.486 120.570 0.006 0.000 2.236 72 I HA -0.304 3.866 4.170 0.000 0.000 0.249 72 I C 2.106 178.311 176.117 0.147 0.000 1.102 72 I CA 1.049 62.392 61.300 0.070 0.000 1.365 72 I CB -1.449 36.616 38.000 0.108 0.000 1.051 72 I HN 0.510 nan 8.210 nan 0.000 0.420 73 c N 1.232 119.956 118.600 0.206 0.000 2.673 73 c HA 0.158 4.728 4.570 0.000 0.000 0.274 73 c C 0.855 175.001 174.090 0.093 0.000 1.276 73 c CA -0.673 55.763 56.329 0.177 0.000 1.701 73 c CB -1.980 40.698 42.510 0.281 0.000 1.836 73 c HN 0.553 nan 8.230 nan 0.000 0.596 74 N N 1.353 120.089 118.700 0.059 0.000 2.669 74 N HA -0.206 4.534 4.740 0.000 0.000 0.266 74 N C -0.613 174.887 175.510 -0.017 0.000 1.024 74 N CA 1.070 54.128 53.050 0.013 0.000 0.766 74 N CB -0.834 37.657 38.487 0.006 0.000 0.898 74 N HN 0.693 nan 8.380 nan 0.000 0.548 75 I N -0.664 119.883 120.570 -0.039 0.000 2.828 75 I HA 0.150 4.320 4.170 0.000 0.000 0.295 75 I C -0.443 175.560 176.117 -0.190 0.000 1.459 75 I CA -0.634 60.586 61.300 -0.133 0.000 1.015 75 I CB 1.924 39.806 38.000 -0.197 0.000 1.345 75 I HN 0.189 nan 8.210 nan 0.000 0.449 76 S N 4.168 119.728 115.700 -0.233 0.000 2.545 76 S HA 0.171 4.641 4.470 0.000 0.000 0.275 76 S C 1.037 175.378 174.600 -0.432 0.000 1.299 76 S CA -0.634 57.422 58.200 -0.239 0.000 1.048 76 S CB 1.206 64.304 63.200 -0.169 0.000 0.938 76 S HN 0.794 nan 8.310 nan 0.000 0.496 77 c N 2.367 120.694 118.600 -0.457 0.000 2.403 77 c HA -0.132 4.438 4.570 0.000 0.000 0.279 77 c C 2.471 176.134 174.090 -0.712 0.000 1.269 77 c CA 1.000 56.881 56.329 -0.747 0.000 1.774 77 c CB -1.398 40.350 42.510 -1.269 0.000 1.993 77 c HN 1.000 nan 8.230 nan 0.000 0.496 78 D N 1.235 121.388 120.400 -0.413 0.000 2.190 78 D HA -0.189 4.451 4.640 0.000 0.000 0.200 78 D C 1.556 177.780 176.300 -0.126 0.000 0.992 78 D CA 0.998 54.922 54.000 -0.127 0.000 0.854 78 D CB -0.588 40.187 40.800 -0.042 0.000 0.936 78 D HN 0.433 nan 8.370 nan 0.000 0.462 79 K N 0.183 120.404 120.400 -0.299 0.000 2.442 79 K HA -0.056 4.264 4.320 0.000 0.000 0.198 79 K C 1.695 178.199 176.600 -0.161 0.000 1.044 79 K CA 0.283 56.409 56.287 -0.268 0.000 0.948 79 K CB -0.435 31.829 32.500 -0.393 0.000 0.762 79 K HN 0.412 nan 8.250 nan 0.000 0.472 80 F N 0.006 119.962 119.950 0.011 0.000 2.797 80 F HA 0.082 4.609 4.527 0.000 0.000 0.302 80 F C 1.541 177.416 175.800 0.125 0.000 1.130 80 F CA -0.093 57.953 58.000 0.077 0.000 1.387 80 F CB 0.155 39.221 39.000 0.109 0.000 1.107 80 F HN -0.131 nan 8.300 nan 0.000 0.577 81 L N -0.290 121.087 121.223 0.257 0.000 2.640 81 L HA 0.097 4.437 4.340 0.000 0.000 0.230 81 L C 0.338 177.287 176.870 0.131 0.000 1.123 81 L CA -0.453 54.511 54.840 0.206 0.000 0.900 81 L CB -0.593 41.593 42.059 0.211 0.000 1.146 81 L HN 0.022 nan 8.230 nan 0.000 0.484 82 D N -1.263 119.201 120.400 0.108 0.000 2.384 82 D HA -0.042 4.598 4.640 0.000 0.000 0.244 82 D C 0.399 176.745 176.300 0.076 0.000 1.251 82 D CA -0.292 53.750 54.000 0.071 0.000 0.961 82 D CB 0.795 41.623 40.800 0.046 0.000 1.116 82 D HN -0.146 nan 8.370 nan 0.000 0.484 83 D N -1.324 119.109 120.400 0.055 0.000 2.348 83 D HA -0.051 4.589 4.640 0.000 0.000 0.211 83 D C -0.204 176.123 176.300 0.046 0.000 0.998 83 D CA 0.397 54.427 54.000 0.049 0.000 0.873 83 D CB -0.049 40.773 40.800 0.036 0.000 0.925 83 D HN 0.406 nan 8.370 nan 0.000 0.524 84 D N 0.934 121.361 120.400 0.045 0.000 2.336 84 D HA 0.059 4.699 4.640 0.000 0.000 0.249 84 D C 0.893 177.229 176.300 0.059 0.000 1.213 84 D CA -0.210 53.812 54.000 0.038 0.000 0.870 84 D CB 0.764 41.578 40.800 0.024 0.000 1.076 84 D HN 0.037 nan 8.370 nan 0.000 0.483 85 L N 3.386 124.641 121.223 0.053 0.000 2.660 85 L HA 0.017 4.357 4.340 0.000 0.000 0.238 85 L C 1.827 178.722 176.870 0.043 0.000 1.161 85 L CA 0.027 54.913 54.840 0.076 0.000 0.937 85 L CB -0.243 41.857 42.059 0.068 0.000 1.122 85 L HN 0.330 nan 8.230 nan 0.000 0.435 86 T N -1.143 113.426 114.554 0.025 0.000 2.777 86 T HA -0.140 4.210 4.350 0.000 0.000 0.266 86 T C 1.415 176.119 174.700 0.007 0.000 1.040 86 T CA 1.241 63.337 62.100 -0.006 0.000 1.141 86 T CB -0.040 68.821 68.868 -0.011 0.000 0.868 86 T HN 0.428 nan 8.240 nan 0.000 0.444 87 D N 1.701 122.140 120.400 0.064 0.000 2.117 87 D HA -0.102 4.538 4.640 0.000 0.000 0.198 87 D C 1.673 178.126 176.300 0.255 0.000 0.982 87 D CA 1.209 55.284 54.000 0.125 0.000 0.828 87 D CB -0.346 40.511 40.800 0.095 0.000 0.967 87 D HN 0.371 nan 8.370 nan 0.000 0.464 88 D N 1.212 121.775 120.400 0.272 0.000 2.116 88 D HA -0.128 4.512 4.640 0.000 0.000 0.193 88 D C 2.223 178.370 176.300 -0.255 0.000 0.998 88 D CA 0.687 54.721 54.000 0.057 0.000 0.836 88 D CB -0.244 40.659 40.800 0.173 0.000 0.951 88 D HN 0.245 nan 8.370 nan 0.000 0.449 89 I N 0.402 120.839 120.570 -0.221 0.000 2.226 89 I HA -0.218 3.952 4.170 0.000 0.000 0.245 89 I C 2.389 178.285 176.117 -0.369 0.000 1.100 89 I CA 0.723 61.784 61.300 -0.398 0.000 1.374 89 I CB -0.334 37.491 38.000 -0.290 0.000 1.057 89 I HN 0.152 nan 8.210 nan 0.000 0.413 90 M N 0.448 119.926 119.600 -0.203 0.000 2.080 90 M HA -0.284 4.196 4.480 0.000 0.000 0.260 90 M C 2.572 178.765 176.300 -0.179 0.000 1.068 90 M CA 2.049 57.251 55.300 -0.162 0.000 1.109 90 M CB -0.946 31.618 32.600 -0.060 0.000 1.342 90 M HN 0.410 nan 8.290 nan 0.000 0.405 91 c N 0.285 118.803 118.600 -0.135 0.000 2.440 91 c HA -0.071 4.499 4.570 0.000 0.000 0.278 91 c C 2.775 176.650 174.090 -0.359 0.000 1.295 91 c CA 1.036 57.275 56.329 -0.150 0.000 1.738 91 c CB -1.034 41.460 42.510 -0.027 0.000 1.987 91 c HN 0.501 nan 8.230 nan 0.000 0.492 92 V N 0.844 120.455 119.914 -0.505 0.000 2.490 92 V HA -0.211 3.909 4.120 0.000 0.000 0.250 92 V C 2.474 178.315 176.094 -0.422 0.000 1.061 92 V CA 2.082 64.052 62.300 -0.550 0.000 1.064 92 V CB -0.623 30.580 31.823 -1.033 0.000 0.670 92 V HN 0.578 nan 8.190 nan 0.000 0.461 93 K N -0.313 119.786 120.400 -0.503 0.000 2.057 93 K HA -0.118 4.202 4.320 0.000 0.000 0.206 93 K C 2.306 178.760 176.600 -0.244 0.000 1.050 93 K CA 1.035 56.977 56.287 -0.575 0.000 0.935 93 K CB -0.176 31.870 32.500 -0.757 0.000 0.715 93 K HN 0.301 nan 8.250 nan 0.000 0.439 94 K N 0.786 121.068 120.400 -0.196 0.000 2.063 94 K HA -0.128 4.192 4.320 0.000 0.000 0.208 94 K C 2.099 178.618 176.600 -0.135 0.000 1.048 94 K CA 1.258 57.500 56.287 -0.076 0.000 0.928 94 K CB -0.226 32.269 32.500 -0.008 0.000 0.713 94 K HN 0.193 nan 8.250 nan 0.000 0.442 95 I N 1.065 121.392 120.570 -0.406 0.000 2.252 95 I HA -0.268 3.902 4.170 0.000 0.000 0.245 95 I C 2.312 178.287 176.117 -0.236 0.000 1.102 95 I CA 0.718 61.618 61.300 -0.667 0.000 1.385 95 I CB -0.167 37.170 38.000 -1.105 0.000 1.064 95 I HN 0.099 nan 8.210 nan 0.000 0.414 96 L N 0.370 121.573 121.223 -0.035 0.000 2.083 96 L HA -0.232 4.108 4.340 0.000 0.000 0.209 96 L C 2.128 179.079 176.870 0.135 0.000 1.083 96 L CA 1.922 56.847 54.840 0.142 0.000 0.752 96 L CB -1.151 41.088 42.059 0.300 0.000 0.899 96 L HN 0.310 nan 8.230 nan 0.000 0.433 97 D N -0.232 120.246 120.400 0.129 0.000 2.097 97 D HA -0.152 4.488 4.640 0.000 0.000 0.197 97 D C 2.161 178.513 176.300 0.087 0.000 0.984 97 D CA 1.039 55.115 54.000 0.127 0.000 0.826 97 D CB 0.111 40.988 40.800 0.127 0.000 0.973 97 D HN 0.159 nan 8.370 nan 0.000 0.460 98 K N 0.127 120.577 120.400 0.083 0.000 2.116 98 K HA 0.056 4.376 4.320 0.000 0.000 0.203 98 K C 2.005 178.659 176.600 0.090 0.000 1.052 98 K CA 0.394 56.746 56.287 0.108 0.000 0.952 98 K CB 0.068 32.692 32.500 0.206 0.000 0.729 98 K HN 0.133 nan 8.250 nan 0.000 0.446 99 V N -1.494 118.451 119.914 0.052 0.000 3.058 99 V HA 0.307 4.427 4.120 0.000 0.000 0.233 99 V C 0.674 176.810 176.094 0.071 0.000 1.255 99 V CA 0.583 62.921 62.300 0.063 0.000 1.267 99 V CB 0.725 32.583 31.823 0.057 0.000 1.049 99 V HN 0.434 nan 8.190 nan 0.000 0.486 100 G N -0.026 108.813 108.800 0.066 0.000 2.392 100 G HA2 0.005 3.965 3.960 0.000 0.000 0.677 100 G HA3 0.005 3.965 3.960 0.000 0.000 0.677 100 G C -0.144 174.850 174.900 0.157 0.000 1.334 100 G CA -0.112 45.048 45.100 0.100 0.000 0.961 100 G HN 0.039 nan 8.290 nan 0.000 0.616 101 I N 0.459 121.086 120.570 0.095 0.000 2.361 101 I HA -0.026 4.144 4.170 0.000 0.000 0.251 101 I C 1.850 178.063 176.117 0.160 0.000 1.133 101 I CA 1.417 62.737 61.300 0.035 0.000 1.413 101 I CB -0.280 37.432 38.000 -0.480 0.000 1.073 101 I HN 0.470 nan 8.210 nan 0.000 0.424 102 N N -0.631 118.145 118.700 0.127 0.000 2.501 102 N HA -0.147 4.593 4.740 0.000 0.000 0.195 102 N C 1.391 176.994 175.510 0.156 0.000 1.213 102 N CA 0.291 53.449 53.050 0.180 0.000 0.864 102 N CB -0.468 38.103 38.487 0.140 0.000 0.999 102 N HN 0.545 nan 8.380 nan 0.000 0.454 103 Y N -0.123 120.176 120.300 -0.002 0.000 2.293 103 Y HA -0.051 4.499 4.550 0.000 0.000 0.291 103 Y C 0.323 176.066 175.900 -0.262 0.000 1.137 103 Y CA 0.754 58.722 58.100 -0.218 0.000 1.202 103 Y CB 0.114 38.274 38.460 -0.500 0.000 0.990 103 Y HN 0.013 nan 8.280 nan 0.000 0.537 104 W N 2.475 123.808 121.300 0.056 0.000 2.357 104 W HA 0.192 4.852 4.660 0.000 0.000 0.317 104 W C 0.511 177.027 176.519 -0.004 0.000 1.101 104 W CA -0.697 56.646 57.345 -0.002 0.000 1.380 104 W CB 0.787 30.307 29.460 0.100 0.000 1.266 104 W HN 0.138 nan 8.180 nan 0.000 0.419 105 L N 3.334 124.607 121.223 0.083 0.000 2.187 105 L HA -0.229 4.111 4.340 0.000 0.000 0.213 105 L C 2.442 179.348 176.870 0.060 0.000 1.100 105 L CA 1.324 56.193 54.840 0.048 0.000 0.765 105 L CB -0.783 41.265 42.059 -0.017 0.000 0.904 105 L HN 0.465 nan 8.230 nan 0.000 0.437 106 A N -0.840 122.035 122.820 0.091 0.000 2.019 106 A HA -0.255 4.065 4.320 0.000 0.000 0.219 106 A C 2.278 179.840 177.584 -0.036 0.000 1.164 106 A CA 1.480 53.514 52.037 -0.004 0.000 0.644 106 A CB -0.820 18.195 19.000 0.024 0.000 0.805 106 A HN 0.521 nan 8.150 nan 0.000 0.449 107 H N 0.120 119.188 119.070 -0.002 0.000 2.293 107 H HA -0.119 4.437 4.556 0.000 0.000 0.300 107 H C 2.079 177.369 175.328 -0.062 0.000 1.082 107 H CA 2.067 58.077 56.048 -0.063 0.000 1.308 107 H CB -0.155 29.579 29.762 -0.048 0.000 1.375 107 H HN 0.523 nan 8.280 nan 0.000 0.495 108 K N 0.195 120.569 120.400 -0.043 0.000 2.057 108 K HA -0.045 4.275 4.320 0.000 0.000 0.206 108 K C 2.297 178.815 176.600 -0.136 0.000 1.050 108 K CA 1.118 57.349 56.287 -0.093 0.000 0.935 108 K CB -0.103 32.421 32.500 0.040 0.000 0.715 108 K HN 0.280 nan 8.250 nan 0.000 0.439 109 A N 0.146 122.902 122.820 -0.106 0.000 1.970 109 A HA 0.063 4.383 4.320 0.000 0.000 0.216 109 A C 1.730 179.230 177.584 -0.139 0.000 1.170 109 A CA 0.928 52.903 52.037 -0.103 0.000 0.645 109 A CB -0.007 18.945 19.000 -0.080 0.000 0.816 109 A HN 0.319 nan 8.150 nan 0.000 0.447 110 L N -2.315 118.784 121.223 -0.206 0.000 2.840 110 L HA 0.142 4.482 4.340 0.000 0.000 0.249 110 L C 0.221 176.988 176.870 -0.172 0.000 1.119 110 L CA -0.090 54.621 54.840 -0.215 0.000 0.930 110 L CB 0.958 42.736 42.059 -0.468 0.000 1.295 110 L HN 0.274 nan 8.230 nan 0.000 0.534 111 c N -0.785 117.647 118.600 -0.280 0.000 2.513 111 c HA 0.332 4.902 4.570 0.000 0.000 0.281 111 c C 1.557 175.415 174.090 -0.386 0.000 1.501 111 c CA -0.309 55.835 56.329 -0.308 0.000 1.749 111 c CB -0.771 41.535 42.510 -0.341 0.000 2.955 111 c HN 0.246 nan 8.230 nan 0.000 0.532 112 S N 1.361 116.894 115.700 -0.279 0.000 2.629 112 S HA 0.156 4.626 4.470 0.000 0.000 0.236 112 S C 0.256 174.813 174.600 -0.070 0.000 1.010 112 S CA -0.128 57.940 58.200 -0.220 0.000 0.981 112 S CB 0.063 63.131 63.200 -0.221 0.000 0.919 112 S HN 0.915 nan 8.310 nan 0.000 0.514 113 E N -0.657 119.532 120.200 -0.017 0.000 2.411 113 E HA 0.376 4.726 4.350 0.000 0.000 0.279 113 E C -1.303 175.353 176.600 0.092 0.000 1.132 113 E CA -0.899 55.522 56.400 0.034 0.000 0.876 113 E CB 0.202 29.911 29.700 0.015 0.000 1.335 113 E HN -0.190 nan 8.360 nan 0.000 0.436 114 K N 0.176 120.629 120.400 0.088 0.000 3.069 114 K HA -0.175 4.145 4.320 0.000 0.000 0.267 114 K C 0.726 177.436 176.600 0.184 0.000 1.082 114 K CA 1.063 57.409 56.287 0.099 0.000 0.782 114 K CB -2.023 30.533 32.500 0.093 0.000 1.230 114 K HN 0.579 nan 8.250 nan 0.000 0.488 115 L N -0.537 120.815 121.223 0.214 0.000 2.217 115 L HA -0.122 4.218 4.340 0.000 0.000 0.211 115 L C 1.937 178.976 176.870 0.281 0.000 1.107 115 L CA 1.557 56.621 54.840 0.373 0.000 0.783 115 L CB -0.442 41.766 42.059 0.250 0.000 0.919 115 L HN 0.430 nan 8.230 nan 0.000 0.442 116 D N 0.284 120.757 120.400 0.121 0.000 2.271 116 D HA -0.313 4.327 4.640 0.000 0.000 0.207 116 D C 1.764 178.036 176.300 -0.046 0.000 0.983 116 D CA 1.224 55.251 54.000 0.045 0.000 0.878 116 D CB -0.321 40.485 40.800 0.010 0.000 0.920 116 D HN 0.577 nan 8.370 nan 0.000 0.479 117 Q N -1.188 118.523 119.800 -0.149 0.000 2.482 117 Q HA 0.024 4.364 4.340 0.000 0.000 0.209 117 Q C 0.417 176.052 176.000 -0.608 0.000 0.961 117 Q CA 0.241 55.809 55.803 -0.392 0.000 0.945 117 Q CB -0.383 28.050 28.738 -0.507 0.000 1.012 117 Q HN 0.556 nan 8.270 nan 0.000 0.515 118 W N 0.439 121.734 121.300 -0.007 0.000 3.005 118 W HA 0.405 5.065 4.660 0.000 0.000 0.374 118 W C -0.225 176.302 176.519 0.014 0.000 1.076 118 W CA -0.751 56.614 57.345 0.033 0.000 1.794 118 W CB 0.735 30.264 29.460 0.114 0.000 1.113 118 W HN -0.019 nan 8.180 nan 0.000 0.584 119 L N 0.172 121.408 121.223 0.022 0.000 2.439 119 L HA 0.371 4.711 4.340 0.000 0.000 0.261 119 L C 0.402 176.980 176.870 -0.487 0.000 1.153 119 L CA -0.116 54.573 54.840 -0.251 0.000 0.808 119 L CB 0.693 42.663 42.059 -0.149 0.000 1.126 119 L HN -0.117 nan 8.230 nan 0.000 0.460 120 c N 0.000 118.049 118.600 -0.918 0.000 2.653 120 c HA 0.000 4.570 4.570 0.000 0.000 0.325 120 c CA 0.000 55.954 56.329 -0.625 0.000 1.963 120 c CB 0.000 42.113 42.510 -0.662 0.000 2.134 120 c HN 0.000 nan 8.230 nan 0.000 0.568