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 2qie_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKQFEIVIEP IQTEQYREFT INEYQGAVVV FTGHVREWTK GVKTEYLEYE DATA SEQUENCE AYIPMAEKKL AQIGDEINEK WPGTITSIVH RIGPLQISDI AVLIAVSSPH DATA SEQUENCE RKDAYRANEY AIERIKEIVP IWKKEIWEDG SKWQGH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.211 176.300 -0.149 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.456 32.600 -0.239 0.000 1.302 2 K N 2.547 122.875 120.400 -0.119 0.000 2.118 2 K HA 0.220 4.540 4.320 -0.000 0.000 0.264 2 K C 0.549 176.950 176.600 -0.331 0.000 1.000 2 K CA -0.498 55.697 56.287 -0.152 0.000 0.929 2 K CB 1.440 33.911 32.500 -0.049 0.000 1.021 2 K HN 0.736 nan 8.250 nan 0.000 0.463 3 Q N 1.030 120.522 119.800 -0.514 0.000 2.096 3 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 3 Q C -0.598 174.895 176.000 -0.846 0.000 0.982 3 Q CA 1.603 56.842 55.803 -0.939 0.000 0.850 3 Q CB 0.153 28.349 28.738 -0.902 0.000 0.901 3 Q HN 0.466 nan 8.270 nan 0.000 0.422 4 F N -0.060 119.838 119.950 -0.088 0.000 2.536 4 F HA 0.479 5.006 4.527 -0.000 0.000 0.322 4 F C -0.590 175.189 175.800 -0.035 0.000 1.144 4 F CA -0.889 57.082 58.000 -0.048 0.000 0.924 4 F CB 2.041 41.024 39.000 -0.028 0.000 1.181 4 F HN -0.092 nan 8.300 nan 0.000 0.438 5 E N 3.140 123.420 120.200 0.134 0.000 2.372 5 E HA 0.514 4.864 4.350 -0.000 0.000 0.279 5 E C -1.748 174.889 176.600 0.062 0.000 0.946 5 E CA -0.700 55.746 56.400 0.077 0.000 0.769 5 E CB 2.173 31.909 29.700 0.059 0.000 1.230 5 E HN 0.388 nan 8.360 nan 0.000 0.442 6 I N 4.208 124.808 120.570 0.050 0.000 2.354 6 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 6 I C 0.098 176.246 176.117 0.053 0.000 0.989 6 I CA -0.713 60.617 61.300 0.049 0.000 1.188 6 I CB 0.891 38.910 38.000 0.031 0.000 1.342 6 I HN 0.402 nan 8.210 nan 0.000 0.457 7 V N 5.035 124.983 119.914 0.058 0.000 3.074 7 V HA 0.617 4.737 4.120 -0.000 0.000 0.314 7 V C 0.493 176.623 176.094 0.061 0.000 1.117 7 V CA -0.621 61.711 62.300 0.054 0.000 1.014 7 V CB 2.305 34.158 31.823 0.051 0.000 1.057 7 V HN 0.677 nan 8.190 nan 0.000 0.438 8 I N -1.987 118.618 120.570 0.057 0.000 4.035 8 I HA 0.470 4.640 4.170 -0.000 0.000 0.321 8 I C 0.779 176.926 176.117 0.050 0.000 1.289 8 I CA 0.030 61.367 61.300 0.062 0.000 1.236 8 I CB 0.071 38.108 38.000 0.061 0.000 1.076 8 I HN 0.656 nan 8.210 nan 0.000 0.418 9 E N 2.905 123.129 120.200 0.040 0.000 2.349 9 E HA 0.312 4.662 4.350 -0.000 0.000 0.265 9 E C -2.273 174.344 176.600 0.028 0.000 1.064 9 E CA -2.084 54.335 56.400 0.032 0.000 0.886 9 E CB 0.204 29.921 29.700 0.028 0.000 1.036 9 E HN 0.039 nan 8.360 nan 0.000 0.413 10 P HA -0.043 nan 4.420 nan 0.000 0.264 10 P C -0.581 176.732 177.300 0.022 0.000 1.183 10 P CA 0.501 63.610 63.100 0.016 0.000 0.763 10 P CB 0.263 31.973 31.700 0.017 0.000 0.807 11 I N 3.590 124.165 120.570 0.009 0.000 2.505 11 I HA -0.024 4.146 4.170 -0.000 0.000 0.287 11 I C 0.986 177.148 176.117 0.074 0.000 1.104 11 I CA -0.005 61.320 61.300 0.042 0.000 1.387 11 I CB 0.083 38.062 38.000 -0.035 0.000 1.404 11 I HN 0.156 nan 8.210 nan 0.000 0.528 12 Q N 5.774 125.641 119.800 0.113 0.000 2.307 12 Q HA 0.082 4.422 4.340 -0.000 0.000 0.261 12 Q C 1.250 177.349 176.000 0.165 0.000 1.051 12 Q CA 0.008 55.861 55.803 0.084 0.000 0.911 12 Q CB 0.969 29.719 28.738 0.019 0.000 1.227 12 Q HN 0.799 nan 8.270 nan 0.000 0.418 13 T N -0.977 113.656 114.554 0.131 0.000 2.894 13 T HA -0.049 4.301 4.350 -0.000 0.000 0.258 13 T C 1.105 175.920 174.700 0.190 0.000 1.043 13 T CA 0.402 62.616 62.100 0.190 0.000 1.141 13 T CB 0.194 69.110 68.868 0.080 0.000 0.873 13 T HN 0.322 nan 8.240 nan 0.000 0.449 14 E N 2.115 122.362 120.200 0.079 0.000 2.204 14 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 14 E C 2.446 179.054 176.600 0.014 0.000 0.989 14 E CA 1.206 57.634 56.400 0.047 0.000 0.824 14 E CB -0.524 29.188 29.700 0.019 0.000 0.756 14 E HN 0.919 nan 8.360 nan 0.000 0.477 15 Q N -0.228 119.530 119.800 -0.069 0.000 2.234 15 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 15 Q C 1.557 177.443 176.000 -0.191 0.000 0.980 15 Q CA 1.346 57.045 55.803 -0.172 0.000 0.869 15 Q CB -0.620 27.931 28.738 -0.312 0.000 0.912 15 Q HN 0.364 nan 8.270 nan 0.000 0.436 16 Y N 0.968 121.272 120.300 0.008 0.000 2.263 16 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 16 Y C 2.699 178.640 175.900 0.067 0.000 1.130 16 Y CA 1.207 59.316 58.100 0.016 0.000 1.179 16 Y CB -0.100 38.342 38.460 -0.030 0.000 0.998 16 Y HN 0.091 nan 8.280 nan 0.000 0.532 17 R N 0.734 121.338 120.500 0.172 0.000 2.070 17 R HA -0.185 4.154 4.340 -0.000 0.000 0.233 17 R C 1.922 178.271 176.300 0.082 0.000 1.137 17 R CA 1.833 57.995 56.100 0.104 0.000 0.945 17 R CB -0.065 30.271 30.300 0.059 0.000 0.845 17 R HN 0.171 nan 8.270 nan 0.000 0.430 18 E N 0.377 120.612 120.200 0.059 0.000 2.085 18 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 18 E C 1.665 178.294 176.600 0.047 0.000 0.994 18 E CA 1.230 57.648 56.400 0.030 0.000 0.801 18 E CB -0.613 29.092 29.700 0.007 0.000 0.743 18 E HN 0.379 nan 8.360 nan 0.000 0.453 19 F N 1.921 121.840 119.950 -0.052 0.000 2.120 19 F HA -0.246 4.281 4.527 -0.000 0.000 0.300 19 F C 2.399 178.182 175.800 -0.027 0.000 1.095 19 F CA 2.317 60.286 58.000 -0.051 0.000 1.249 19 F CB -0.391 38.571 39.000 -0.064 0.000 0.995 19 F HN 0.099 nan 8.300 nan 0.000 0.480 20 T N -1.183 113.418 114.554 0.078 0.000 3.088 20 T HA 0.125 4.475 4.350 -0.000 0.000 0.259 20 T C 0.864 175.526 174.700 -0.063 0.000 1.122 20 T CA 0.239 62.335 62.100 -0.007 0.000 1.095 20 T CB -0.983 67.944 68.868 0.099 0.000 0.930 20 T HN 0.179 nan 8.240 nan 0.000 0.508 21 I N 3.182 123.715 120.570 -0.061 0.000 2.472 21 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 21 I C 0.060 176.129 176.117 -0.082 0.000 1.016 21 I CA -0.948 60.318 61.300 -0.057 0.000 1.348 21 I CB 0.600 38.573 38.000 -0.045 0.000 1.417 21 I HN 0.356 nan 8.210 nan 0.000 0.521 22 N N 2.163 120.825 118.700 -0.064 0.000 3.106 22 N HA 0.193 4.933 4.740 -0.000 0.000 0.253 22 N C -0.319 175.120 175.510 -0.118 0.000 1.506 22 N CA -0.867 52.137 53.050 -0.077 0.000 0.876 22 N CB 0.571 39.041 38.487 -0.027 0.000 1.452 22 N HN 0.405 nan 8.380 nan 0.000 0.542 23 E N -0.923 119.129 120.200 -0.247 0.000 2.338 23 E HA -0.044 4.306 4.350 -0.000 0.000 0.197 23 E C 0.449 176.818 176.600 -0.385 0.000 1.007 23 E CA 1.344 57.531 56.400 -0.355 0.000 0.849 23 E CB -0.598 28.811 29.700 -0.485 0.000 0.774 23 E HN 0.608 nan 8.360 nan 0.000 0.506 24 Y N 0.807 121.078 120.300 -0.048 0.000 2.490 24 Y HA 0.058 4.608 4.550 -0.000 0.000 0.285 24 Y C 0.706 176.566 175.900 -0.067 0.000 1.117 24 Y CA -0.051 58.020 58.100 -0.048 0.000 1.262 24 Y CB 0.293 38.733 38.460 -0.033 0.000 1.043 24 Y HN -0.072 nan 8.280 nan 0.000 0.553 25 Q N 0.354 120.179 119.800 0.043 0.000 2.267 25 Q HA 0.277 4.617 4.340 -0.000 0.000 0.255 25 Q C 0.850 176.815 176.000 -0.058 0.000 0.923 25 Q CA 0.199 55.997 55.803 -0.009 0.000 0.925 25 Q CB 1.576 30.310 28.738 -0.007 0.000 1.195 25 Q HN 0.406 nan 8.270 nan 0.000 0.417 26 G N 0.289 109.034 108.800 -0.091 0.000 3.062 26 G HA2 0.429 4.389 3.960 -0.000 0.000 0.228 26 G HA3 0.429 4.389 3.960 -0.000 0.000 0.228 26 G C 0.007 174.866 174.900 -0.069 0.000 1.094 26 G CA 0.424 45.466 45.100 -0.097 0.000 0.782 26 G HN 0.621 nan 8.290 nan 0.000 0.541 27 A N 0.009 122.790 122.820 -0.064 0.000 2.422 27 A HA 0.750 5.070 4.320 -0.000 0.000 0.302 27 A C -1.482 176.059 177.584 -0.073 0.000 1.041 27 A CA -0.441 51.558 52.037 -0.064 0.000 0.708 27 A CB 2.196 21.161 19.000 -0.059 0.000 1.257 27 A HN 0.364 nan 8.150 nan 0.000 0.414 28 V N 1.945 121.808 119.914 -0.085 0.000 2.638 28 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 28 V C -0.619 175.392 176.094 -0.137 0.000 1.052 28 V CA -0.628 61.622 62.300 -0.084 0.000 0.885 28 V CB 1.773 33.574 31.823 -0.037 0.000 0.999 28 V HN 0.702 nan 8.190 nan 0.000 0.424 29 V N 4.888 124.704 119.914 -0.163 0.000 2.448 29 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 29 V C -0.349 175.706 176.094 -0.065 0.000 1.025 29 V CA -0.557 61.627 62.300 -0.193 0.000 0.859 29 V CB 1.982 33.589 31.823 -0.359 0.000 0.988 29 V HN 0.628 nan 8.190 nan 0.000 0.431 30 V N 5.538 125.441 119.914 -0.018 0.000 2.495 30 V HA 0.515 4.635 4.120 -0.000 0.000 0.298 30 V C -0.697 175.448 176.094 0.086 0.000 1.031 30 V CA -0.605 61.713 62.300 0.030 0.000 0.871 30 V CB 1.719 33.552 31.823 0.017 0.000 0.988 30 V HN 0.729 nan 8.190 nan 0.000 0.432 31 F N 4.279 124.203 119.950 -0.045 0.000 2.482 31 F HA 0.752 5.279 4.527 0.000 0.000 0.331 31 F C 0.194 175.957 175.800 -0.062 0.000 1.115 31 F CA -0.201 57.781 58.000 -0.030 0.000 0.955 31 F CB 1.950 40.933 39.000 -0.028 0.000 1.136 31 F HN 0.552 nan 8.300 nan 0.000 0.452 32 T N 2.349 116.379 114.554 -0.873 0.000 2.812 32 T HA 0.661 5.011 4.350 -0.000 0.000 0.282 32 T C -0.152 173.877 174.700 -1.118 0.000 0.990 32 T CA -0.729 60.892 62.100 -0.800 0.000 0.960 32 T CB 1.263 69.873 68.868 -0.430 0.000 0.948 32 T HN 0.967 nan 8.240 nan 0.000 0.438 33 G N 2.484 110.784 108.800 -0.833 0.000 2.320 33 G HA2 0.513 4.473 3.960 -0.000 0.000 0.300 33 G HA3 0.513 4.473 3.960 -0.000 0.000 0.300 33 G C -0.473 174.188 174.900 -0.399 0.000 1.126 33 G CA -0.526 44.317 45.100 -0.428 0.000 0.896 33 G HN 0.839 nan 8.290 nan 0.000 0.436 34 H N 1.303 120.299 119.070 -0.124 0.000 2.529 34 H HA 0.266 4.822 4.556 0.000 0.000 0.348 34 H C -0.316 175.019 175.328 0.011 0.000 1.152 34 H CA -0.640 55.372 56.048 -0.060 0.000 1.202 34 H CB 2.431 32.153 29.762 -0.067 0.000 1.562 34 H HN 0.206 nan 8.280 nan 0.000 0.515 35 V N 3.731 123.736 119.914 0.152 0.000 2.485 35 V HA 0.035 4.155 4.120 -0.000 0.000 0.287 35 V C 0.889 177.046 176.094 0.104 0.000 1.022 35 V CA 0.244 62.621 62.300 0.128 0.000 1.067 35 V CB -0.087 31.808 31.823 0.120 0.000 0.967 35 V HN 0.552 nan 8.190 nan 0.000 0.479 36 R N 2.827 123.377 120.500 0.083 0.000 2.457 36 R HA 0.266 4.606 4.340 -0.000 0.000 0.284 36 R C 1.145 177.464 176.300 0.033 0.000 1.024 36 R CA -0.471 55.670 56.100 0.067 0.000 1.025 36 R CB 1.395 31.740 30.300 0.075 0.000 1.063 36 R HN 0.842 nan 8.270 nan 0.000 0.493 37 E N 1.589 121.807 120.200 0.031 0.000 2.060 37 E HA -0.049 4.301 4.350 -0.000 0.000 0.189 37 E C -0.279 176.210 176.600 -0.185 0.000 0.974 37 E CA 0.746 57.100 56.400 -0.077 0.000 0.808 37 E CB 0.271 29.942 29.700 -0.049 0.000 0.768 37 E HN 0.413 nan 8.360 nan 0.000 0.453 38 W N -0.193 121.113 121.300 0.009 0.000 2.941 38 W HA 0.169 4.829 4.660 -0.000 0.000 0.352 38 W C 0.045 176.552 176.519 -0.021 0.000 1.368 38 W CA 0.515 57.856 57.345 -0.007 0.000 1.232 38 W CB 1.275 30.731 29.460 -0.007 0.000 1.586 38 W HN 0.068 nan 8.180 nan 0.000 0.649 39 T N -1.073 113.797 114.554 0.528 0.000 4.194 39 T HA -0.287 4.063 4.350 -0.000 0.000 0.339 39 T C -0.338 174.430 174.700 0.114 0.000 0.757 39 T CA 0.786 63.037 62.100 0.253 0.000 1.931 39 T CB -2.261 66.691 68.868 0.140 0.000 1.886 39 T HN 0.375 nan 8.240 nan 0.000 0.878 40 K N 1.489 121.911 120.400 0.037 0.000 3.006 40 K HA 0.588 4.908 4.320 -0.000 0.000 0.262 40 K C 1.670 178.261 176.600 -0.015 0.000 1.289 40 K CA 0.349 56.635 56.287 -0.002 0.000 1.245 40 K CB -0.077 32.399 32.500 -0.039 0.000 1.614 40 K HN 0.857 nan 8.250 nan 0.000 0.322 41 G N -0.361 108.469 108.800 0.051 0.000 2.189 41 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 41 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 41 G C 0.201 175.192 174.900 0.151 0.000 0.975 41 G CA 0.426 45.571 45.100 0.075 0.000 0.644 41 G HN 0.517 nan 8.290 nan 0.000 0.537 42 V N -2.039 117.923 119.914 0.080 0.000 2.427 42 V HA 0.806 4.926 4.120 -0.000 0.000 0.286 42 V C 0.253 176.191 176.094 -0.261 0.000 1.034 42 V CA -0.758 61.459 62.300 -0.138 0.000 0.893 42 V CB 1.835 33.465 31.823 -0.320 0.000 0.982 42 V HN 0.301 nan 8.190 nan 0.000 0.452 43 K N 4.022 124.013 120.400 -0.681 0.000 2.231 43 K HA 0.347 4.667 4.320 -0.000 0.000 0.255 43 K C 0.027 176.292 176.600 -0.558 0.000 1.108 43 K CA -0.269 55.225 56.287 -1.322 0.000 0.997 43 K CB -0.068 31.469 32.500 -1.606 0.000 1.549 43 K HN 0.951 nan 8.250 nan 0.000 0.419 44 T N 3.333 117.656 114.554 -0.386 0.000 2.831 44 T HA -0.032 4.318 4.350 -0.000 0.000 0.291 44 T C 1.093 175.718 174.700 -0.124 0.000 0.981 44 T CA -0.193 61.816 62.100 -0.151 0.000 1.174 44 T CB 0.884 69.689 68.868 -0.106 0.000 0.929 44 T HN 0.511 nan 8.240 nan 0.000 0.532 45 E N 2.083 122.270 120.200 -0.023 0.000 2.016 45 E HA 0.032 4.382 4.350 -0.000 0.000 0.190 45 E C 0.352 177.059 176.600 0.178 0.000 0.985 45 E CA 1.344 57.786 56.400 0.069 0.000 0.802 45 E CB 0.153 29.948 29.700 0.159 0.000 0.762 45 E HN 0.896 nan 8.360 nan 0.000 0.448 46 Y N -2.760 117.504 120.300 -0.061 0.000 2.725 46 Y HA 0.552 5.102 4.550 -0.000 0.000 0.333 46 Y C -1.306 174.548 175.900 -0.076 0.000 1.242 46 Y CA -1.252 56.816 58.100 -0.053 0.000 1.059 46 Y CB 0.756 39.188 38.460 -0.047 0.000 1.306 46 Y HN -0.261 nan 8.280 nan 0.000 0.454 47 L N 1.940 123.115 121.223 -0.080 0.000 2.334 47 L HA 0.556 4.896 4.340 -0.000 0.000 0.276 47 L C -0.769 176.024 176.870 -0.128 0.000 1.014 47 L CA -0.786 53.906 54.840 -0.246 0.000 0.815 47 L CB 2.062 44.007 42.059 -0.190 0.000 1.268 47 L HN 0.736 nan 8.230 nan 0.000 0.428 48 E N 1.637 121.652 120.200 -0.309 0.000 2.145 48 E HA 0.385 4.735 4.350 -0.000 0.000 0.270 48 E C -1.716 174.797 176.600 -0.145 0.000 0.906 48 E CA -0.494 55.835 56.400 -0.118 0.000 0.761 48 E CB 1.230 30.816 29.700 -0.190 0.000 1.116 48 E HN 0.325 nan 8.360 nan 0.000 0.408 49 Y N 2.195 122.579 120.300 0.139 0.000 2.387 49 Y HA 0.267 4.816 4.550 -0.000 0.000 0.336 49 Y C 0.277 176.347 175.900 0.283 0.000 1.067 49 Y CA -0.532 57.705 58.100 0.228 0.000 1.114 49 Y CB 1.567 40.154 38.460 0.212 0.000 1.208 49 Y HN 0.504 nan 8.280 nan 0.000 0.458 50 E N 1.780 122.323 120.200 0.571 0.000 2.392 50 E HA 0.944 5.294 4.350 -0.000 0.000 0.269 50 E C -1.831 175.055 176.600 0.476 0.000 0.924 50 E CA -1.392 55.289 56.400 0.468 0.000 0.784 50 E CB 2.412 32.383 29.700 0.451 0.000 1.292 50 E HN 0.588 nan 8.360 nan 0.000 0.447 51 A N 1.154 124.200 122.820 0.376 0.000 2.572 51 A HA 0.402 4.722 4.320 -0.000 0.000 0.295 51 A C -2.019 175.810 177.584 0.409 0.000 1.072 51 A CA -0.754 51.463 52.037 0.300 0.000 0.691 51 A CB 1.318 20.356 19.000 0.064 0.000 1.291 51 A HN 0.626 nan 8.150 nan 0.000 0.404 52 Y N 3.485 123.945 120.300 0.267 0.000 2.600 52 Y HA 0.361 4.910 4.550 -0.000 0.000 0.351 52 Y C 0.819 176.761 175.900 0.070 0.000 1.042 52 Y CA -1.217 56.992 58.100 0.182 0.000 1.333 52 Y CB -0.361 38.236 38.460 0.229 0.000 1.172 52 Y HN 0.570 nan 8.280 nan 0.000 0.517 53 I N 7.158 127.856 120.570 0.214 0.000 2.113 53 I HA -0.196 3.974 4.170 -0.000 0.000 0.238 53 I C -0.363 175.710 176.117 -0.073 0.000 1.070 53 I CA 1.030 62.361 61.300 0.051 0.000 1.332 53 I CB -1.093 36.956 38.000 0.082 0.000 1.044 53 I HN 0.413 nan 8.210 nan 0.000 0.402 54 P HA -0.238 nan 4.420 nan 0.000 0.215 54 P C 1.864 179.011 177.300 -0.254 0.000 1.153 54 P CA 1.843 64.854 63.100 -0.147 0.000 0.853 54 P CB -0.184 31.451 31.700 -0.110 0.000 0.788 55 M N -0.561 118.731 119.600 -0.513 0.000 2.132 55 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 55 M C 2.112 178.237 176.300 -0.290 0.000 1.065 55 M CA 1.935 56.953 55.300 -0.471 0.000 1.122 55 M CB -0.487 31.649 32.600 -0.773 0.000 1.365 55 M HN -0.124 nan 8.290 nan 0.000 0.411 56 A N 0.631 123.295 122.820 -0.260 0.000 1.883 56 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 56 A C 1.862 179.361 177.584 -0.141 0.000 1.186 56 A CA 2.150 54.076 52.037 -0.184 0.000 0.624 56 A CB -0.983 17.923 19.000 -0.157 0.000 0.822 56 A HN 0.683 nan 8.150 nan 0.000 0.444 57 E N -0.355 119.780 120.200 -0.108 0.000 2.085 57 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 57 E C 2.134 178.679 176.600 -0.092 0.000 0.994 57 E CA 1.488 57.853 56.400 -0.058 0.000 0.801 57 E CB -0.186 29.502 29.700 -0.021 0.000 0.743 57 E HN 0.603 nan 8.360 nan 0.000 0.453 58 K N 0.630 120.959 120.400 -0.119 0.000 2.026 58 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 58 K C 2.100 178.601 176.600 -0.165 0.000 1.048 58 K CA 0.913 57.124 56.287 -0.128 0.000 0.929 58 K CB 0.054 32.482 32.500 -0.120 0.000 0.713 58 K HN -0.091 nan 8.250 nan 0.000 0.439 59 K N 0.947 121.249 120.400 -0.163 0.000 2.147 59 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 59 K C 2.078 178.556 176.600 -0.205 0.000 1.049 59 K CA 1.029 57.219 56.287 -0.162 0.000 0.936 59 K CB -0.212 32.201 32.500 -0.145 0.000 0.722 59 K HN 0.209 nan 8.250 nan 0.000 0.446 60 L N 0.218 121.303 121.223 -0.230 0.000 2.072 60 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 60 L C 2.544 178.949 176.870 -0.775 0.000 1.079 60 L CA 1.011 55.664 54.840 -0.311 0.000 0.752 60 L CB -0.604 41.373 42.059 -0.136 0.000 0.906 60 L HN 0.067 nan 8.230 nan 0.000 0.436 61 A N -0.428 121.914 122.820 -0.797 0.000 1.908 61 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 61 A C 2.269 179.519 177.584 -0.557 0.000 1.181 61 A CA 1.871 53.305 52.037 -1.005 0.000 0.627 61 A CB -0.607 18.179 19.000 -0.357 0.000 0.818 61 A HN 0.478 nan 8.150 nan 0.000 0.445 62 Q N -0.434 119.178 119.800 -0.313 0.000 2.096 62 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 62 Q C 1.975 177.909 176.000 -0.110 0.000 0.982 62 Q CA 1.835 57.542 55.803 -0.161 0.000 0.850 62 Q CB -0.264 28.407 28.738 -0.112 0.000 0.901 62 Q HN 0.730 nan 8.270 nan 0.000 0.422 63 I N 0.107 120.592 120.570 -0.142 0.000 2.264 63 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 63 I C 2.263 178.421 176.117 0.069 0.000 1.111 63 I CA 1.074 62.371 61.300 -0.004 0.000 1.382 63 I CB -0.514 37.460 38.000 -0.043 0.000 1.060 63 I HN 0.347 nan 8.210 nan 0.000 0.418 64 G N 0.267 109.015 108.800 -0.086 0.000 2.422 64 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 64 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 64 G C 1.245 176.235 174.900 0.150 0.000 1.146 64 G CA 0.844 46.024 45.100 0.134 0.000 0.769 64 G HN 0.280 nan 8.290 nan 0.000 0.547 65 D N 0.632 121.066 120.400 0.056 0.000 2.123 65 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 65 D C 2.468 178.807 176.300 0.065 0.000 0.976 65 D CA 0.784 54.821 54.000 0.062 0.000 0.831 65 D CB -0.244 40.568 40.800 0.021 0.000 0.974 65 D HN 0.438 nan 8.370 nan 0.000 0.469 66 E N 0.144 120.393 120.200 0.083 0.000 2.118 66 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 66 E C 2.204 178.830 176.600 0.043 0.000 0.992 66 E CA 0.541 56.988 56.400 0.078 0.000 0.804 66 E CB -0.023 29.809 29.700 0.221 0.000 0.741 66 E HN 0.319 nan 8.360 nan 0.000 0.458 67 I N 1.130 121.811 120.570 0.185 0.000 2.353 67 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 67 I C 2.280 178.545 176.117 0.246 0.000 1.119 67 I CA 0.614 62.101 61.300 0.312 0.000 1.417 67 I CB -0.143 38.075 38.000 0.363 0.000 1.078 67 I HN 0.085 nan 8.210 nan 0.000 0.421 68 N N 0.952 119.749 118.700 0.161 0.000 2.120 68 N HA -0.248 4.492 4.740 -0.000 0.000 0.188 68 N C 1.796 177.330 175.510 0.041 0.000 1.024 68 N CA 1.504 54.624 53.050 0.116 0.000 0.852 68 N CB -0.066 38.483 38.487 0.103 0.000 1.003 68 N HN 0.328 nan 8.380 nan 0.000 0.424 69 E N 0.399 120.592 120.200 -0.012 0.000 2.017 69 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 69 E C 1.586 178.072 176.600 -0.191 0.000 0.997 69 E CA 1.157 57.507 56.400 -0.084 0.000 0.804 69 E CB -0.000 29.645 29.700 -0.091 0.000 0.757 69 E HN 0.337 nan 8.360 nan 0.000 0.448 70 K N -0.751 119.445 120.400 -0.341 0.000 2.097 70 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 70 K C 0.425 176.527 176.600 -0.830 0.000 1.050 70 K CA 0.870 56.692 56.287 -0.775 0.000 0.938 70 K CB 0.104 31.753 32.500 -1.419 0.000 0.718 70 K HN 0.288 nan 8.250 nan 0.000 0.442 71 W N 1.773 123.031 121.300 -0.070 0.000 2.291 71 W HA 0.284 4.945 4.660 0.000 0.000 0.288 71 W C -2.769 173.743 176.519 -0.011 0.000 0.976 71 W CA -2.502 54.823 57.345 -0.033 0.000 1.744 71 W CB 0.321 29.766 29.460 -0.024 0.000 1.815 71 W HN -0.141 nan 8.180 nan 0.000 0.396 72 P HA 0.066 nan 4.420 nan 0.000 0.267 72 P C 1.078 178.437 177.300 0.098 0.000 1.201 72 P CA 1.809 64.957 63.100 0.081 0.000 0.775 72 P CB 0.813 32.530 31.700 0.028 0.000 0.854 73 G N 0.271 109.108 108.800 0.061 0.000 2.225 73 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.254 73 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.254 73 G C 0.365 175.304 174.900 0.066 0.000 0.988 73 G CA 0.426 45.554 45.100 0.046 0.000 0.625 73 G HN 0.851 nan 8.290 nan 0.000 0.527 74 T N -0.513 114.101 114.554 0.099 0.000 2.882 74 T HA 0.706 5.056 4.350 -0.000 0.000 0.287 74 T C 0.177 174.931 174.700 0.090 0.000 1.014 74 T CA -0.302 61.855 62.100 0.094 0.000 1.049 74 T CB 2.108 71.052 68.868 0.126 0.000 1.001 74 T HN 0.644 nan 8.240 nan 0.000 0.525 75 I N 1.228 121.846 120.570 0.081 0.000 2.533 75 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 75 I C -0.297 175.903 176.117 0.139 0.000 1.056 75 I CA -0.845 60.514 61.300 0.099 0.000 1.057 75 I CB 2.563 40.580 38.000 0.028 0.000 1.240 75 I HN 0.687 nan 8.210 nan 0.000 0.423 76 T N 3.350 118.024 114.554 0.200 0.000 2.841 76 T HA 0.471 4.821 4.350 -0.000 0.000 0.283 76 T C -0.615 174.173 174.700 0.148 0.000 1.000 76 T CA -0.646 61.582 62.100 0.214 0.000 0.977 76 T CB 1.833 70.886 68.868 0.309 0.000 0.979 76 T HN 0.526 nan 8.240 nan 0.000 0.446 77 S N 2.327 118.081 115.700 0.090 0.000 2.538 77 S HA 0.814 5.284 4.470 -0.000 0.000 0.288 77 S C -1.247 173.340 174.600 -0.022 0.000 1.108 77 S CA -0.722 57.404 58.200 -0.124 0.000 0.971 77 S CB 0.418 63.578 63.200 -0.067 0.000 1.041 77 S HN 0.596 nan 8.310 nan 0.000 0.483 78 I N 3.400 123.971 120.570 0.002 0.000 2.619 78 I HA 0.631 4.801 4.170 -0.000 0.000 0.292 78 I C -1.007 175.088 176.117 -0.037 0.000 1.100 78 I CA -1.020 60.308 61.300 0.047 0.000 1.043 78 I CB 2.144 40.285 38.000 0.236 0.000 1.239 78 I HN 0.406 nan 8.210 nan 0.000 0.420 79 V N 5.275 125.075 119.914 -0.189 0.000 2.760 79 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 79 V C -1.513 174.507 176.094 -0.122 0.000 1.077 79 V CA -0.218 61.990 62.300 -0.152 0.000 0.910 79 V CB 2.277 33.935 31.823 -0.274 0.000 1.008 79 V HN 0.747 nan 8.190 nan 0.000 0.424 80 H N 5.587 124.583 119.070 -0.124 0.000 2.538 80 H HA 0.550 5.106 4.556 0.000 0.000 0.353 80 H C -0.569 174.678 175.328 -0.135 0.000 1.109 80 H CA -0.579 55.374 56.048 -0.159 0.000 1.192 80 H CB 1.967 31.632 29.762 -0.161 0.000 1.555 80 H HN 0.792 nan 8.280 nan 0.000 0.518 81 R N 4.250 124.767 120.500 0.028 0.000 2.500 81 R HA 0.462 4.802 4.340 -0.000 0.000 0.277 81 R C -0.005 176.394 176.300 0.164 0.000 1.026 81 R CA -0.487 55.648 56.100 0.059 0.000 1.058 81 R CB 0.685 30.960 30.300 -0.042 0.000 1.078 81 R HN 0.679 nan 8.270 nan 0.000 0.509 82 I N -0.882 119.778 120.570 0.150 0.000 3.294 82 I HA 0.831 5.001 4.170 -0.000 0.000 0.311 82 I C 0.152 176.398 176.117 0.215 0.000 1.111 82 I CA -0.622 60.809 61.300 0.218 0.000 0.976 82 I CB 1.792 39.906 38.000 0.190 0.000 1.260 82 I HN 0.826 nan 8.210 nan 0.000 0.474 83 G N 1.627 110.574 108.800 0.246 0.000 2.698 83 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.225 83 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.225 83 G C -3.063 171.971 174.900 0.225 0.000 1.345 83 G CA -0.453 44.767 45.100 0.199 0.000 0.871 83 G HN 0.726 nan 8.290 nan 0.000 0.540 84 P HA 0.525 nan 4.420 nan 0.000 0.276 84 P C -0.724 176.695 177.300 0.199 0.000 1.243 84 P CA -0.055 63.184 63.100 0.231 0.000 0.768 84 P CB 1.200 32.981 31.700 0.135 0.000 0.856 85 L N 3.817 125.191 121.223 0.250 0.000 2.334 85 L HA 0.379 4.719 4.340 -0.000 0.000 0.276 85 L C 0.723 177.702 176.870 0.182 0.000 1.014 85 L CA -0.465 54.492 54.840 0.195 0.000 0.815 85 L CB 1.504 43.708 42.059 0.240 0.000 1.268 85 L HN 0.292 nan 8.230 nan 0.000 0.428 86 Q N 1.846 121.717 119.800 0.118 0.000 2.185 86 Q HA 0.432 4.772 4.340 -0.000 0.000 0.225 86 Q C -0.349 175.707 176.000 0.093 0.000 0.983 86 Q CA -1.004 54.858 55.803 0.098 0.000 0.950 86 Q CB 1.285 30.053 28.738 0.050 0.000 1.176 86 Q HN 0.301 nan 8.270 nan 0.000 0.510 87 I N 1.560 122.175 120.570 0.075 0.000 2.821 87 I HA -0.170 4.000 4.170 -0.000 0.000 0.294 87 I C 0.858 177.018 176.117 0.071 0.000 1.210 87 I CA 0.964 62.302 61.300 0.063 0.000 1.430 87 I CB -0.973 37.051 38.000 0.040 0.000 1.356 87 I HN 0.737 nan 8.210 nan 0.000 0.563 88 S N 2.029 117.784 115.700 0.093 0.000 2.929 88 S HA -0.171 4.299 4.470 -0.000 0.000 0.271 88 S C 0.331 175.054 174.600 0.206 0.000 1.295 88 S CA 0.942 59.221 58.200 0.131 0.000 1.277 88 S CB -1.174 62.059 63.200 0.056 0.000 1.557 88 S HN 0.781 nan 8.310 nan 0.000 0.666 89 D N 0.788 121.263 120.400 0.125 0.000 2.382 89 D HA 0.313 4.953 4.640 -0.000 0.000 0.240 89 D C 0.622 176.911 176.300 -0.019 0.000 1.146 89 D CA 0.122 54.166 54.000 0.074 0.000 0.897 89 D CB 0.304 41.140 40.800 0.059 0.000 1.197 89 D HN 0.362 nan 8.370 nan 0.000 0.432 90 I N 1.948 122.433 120.570 -0.141 0.000 2.379 90 I HA 0.097 4.267 4.170 -0.000 0.000 0.290 90 I C 1.216 177.160 176.117 -0.288 0.000 1.063 90 I CA -0.183 60.894 61.300 -0.372 0.000 1.351 90 I CB 1.248 39.034 38.000 -0.356 0.000 1.410 90 I HN 0.405 nan 8.210 nan 0.000 0.505 91 A N 6.139 128.750 122.820 -0.348 0.000 1.943 91 A HA 0.216 4.536 4.320 -0.000 0.000 0.213 91 A C 0.700 177.801 177.584 -0.805 0.000 1.181 91 A CA 0.568 52.318 52.037 -0.478 0.000 0.653 91 A CB 0.470 19.223 19.000 -0.412 0.000 0.833 91 A HN 0.479 nan 8.150 nan 0.000 0.451 92 V N -0.575 118.966 119.914 -0.622 0.000 2.932 92 V HA 0.650 4.770 4.120 -0.000 0.000 0.307 92 V C -1.945 173.944 176.094 -0.341 0.000 1.147 92 V CA -0.703 61.266 62.300 -0.552 0.000 0.951 92 V CB 2.025 33.566 31.823 -0.471 0.000 1.031 92 V HN 0.421 nan 8.190 nan 0.000 0.426 93 L N 6.477 127.528 121.223 -0.287 0.000 2.438 93 L HA 0.728 5.068 4.340 -0.000 0.000 0.270 93 L C -1.479 175.291 176.870 -0.166 0.000 0.972 93 L CA -0.342 54.349 54.840 -0.248 0.000 0.831 93 L CB 1.765 43.587 42.059 -0.394 0.000 1.273 93 L HN 0.698 nan 8.230 nan 0.000 0.405 94 I N 4.598 125.163 120.570 -0.008 0.000 2.465 94 I HA 0.711 4.881 4.170 -0.000 0.000 0.291 94 I C -0.363 175.773 176.117 0.032 0.000 1.014 94 I CA -0.503 60.815 61.300 0.029 0.000 1.093 94 I CB 2.070 40.125 38.000 0.092 0.000 1.267 94 I HN 0.676 nan 8.210 nan 0.000 0.431 95 A N 6.254 129.091 122.820 0.028 0.000 2.343 95 A HA 0.831 5.151 4.320 -0.000 0.000 0.308 95 A C -1.110 176.513 177.584 0.065 0.000 1.092 95 A CA -0.502 51.566 52.037 0.051 0.000 0.751 95 A CB 1.419 20.474 19.000 0.090 0.000 1.203 95 A HN 0.417 nan 8.150 nan 0.000 0.452 96 V N 2.751 122.680 119.914 0.025 0.000 2.443 96 V HA 0.554 4.674 4.120 -0.000 0.000 0.293 96 V C 0.359 176.442 176.094 -0.018 0.000 1.021 96 V CA -0.391 61.917 62.300 0.013 0.000 0.848 96 V CB 1.521 33.324 31.823 -0.035 0.000 0.998 96 V HN 1.082 nan 8.190 nan 0.000 0.424 97 S N 3.335 119.040 115.700 0.008 0.000 2.687 97 S HA 0.890 5.360 4.470 -0.000 0.000 0.283 97 S C -0.182 174.414 174.600 -0.006 0.000 1.170 97 S CA -0.556 57.638 58.200 -0.010 0.000 1.008 97 S CB 1.941 65.141 63.200 0.001 0.000 1.026 97 S HN 0.940 nan 8.310 nan 0.000 0.541 98 S N 0.335 116.027 115.700 -0.013 0.000 2.565 98 S HA 0.516 4.986 4.470 -0.000 0.000 0.274 98 S C -2.572 172.022 174.600 -0.010 0.000 1.144 98 S CA -1.080 57.124 58.200 0.008 0.000 0.849 98 S CB 1.058 64.260 63.200 0.004 0.000 1.103 98 S HN 0.432 nan 8.310 nan 0.000 0.455 99 P HA -0.032 nan 4.420 nan 0.000 0.214 99 P C -0.058 177.055 177.300 -0.312 0.000 1.163 99 P CA 1.523 64.560 63.100 -0.105 0.000 0.889 99 P CB -0.031 31.678 31.700 0.014 0.000 0.790 100 H N -2.662 116.434 119.070 0.043 0.000 2.731 100 H HA 0.246 4.802 4.556 -0.000 0.000 0.368 100 H C 1.414 176.766 175.328 0.041 0.000 1.168 100 H CA -0.686 55.389 56.048 0.044 0.000 1.181 100 H CB 1.720 31.513 29.762 0.052 0.000 1.743 100 H HN -0.043 nan 8.280 nan 0.000 0.547 101 R N 0.879 121.491 120.500 0.186 0.000 2.096 101 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 101 R C 1.188 177.612 176.300 0.207 0.000 1.127 101 R CA 1.263 57.456 56.100 0.155 0.000 0.968 101 R CB -0.024 30.410 30.300 0.224 0.000 0.861 101 R HN 0.365 nan 8.270 nan 0.000 0.440 102 K N 0.517 121.035 120.400 0.197 0.000 2.057 102 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 102 K C 1.559 178.200 176.600 0.068 0.000 1.049 102 K CA 1.761 58.150 56.287 0.170 0.000 0.931 102 K CB -0.123 32.446 32.500 0.114 0.000 0.714 102 K HN 0.205 nan 8.250 nan 0.000 0.440 103 D N 0.551 120.962 120.400 0.018 0.000 2.149 103 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 103 D C 1.713 177.820 176.300 -0.321 0.000 0.990 103 D CA 1.214 55.105 54.000 -0.182 0.000 0.839 103 D CB -0.113 40.686 40.800 -0.002 0.000 0.948 103 D HN 0.206 nan 8.370 nan 0.000 0.460 104 A N -0.277 122.449 122.820 -0.157 0.000 1.877 104 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 104 A C 2.076 179.522 177.584 -0.230 0.000 1.186 104 A CA 1.108 53.022 52.037 -0.204 0.000 0.620 104 A CB -1.079 17.797 19.000 -0.207 0.000 0.822 104 A HN 0.292 nan 8.150 nan 0.000 0.443 105 Y N -0.367 119.851 120.300 -0.136 0.000 2.181 105 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 105 Y C 2.796 178.580 175.900 -0.193 0.000 1.146 105 Y CA 1.424 59.455 58.100 -0.115 0.000 1.164 105 Y CB -0.033 38.390 38.460 -0.062 0.000 0.982 105 Y HN 0.141 nan 8.280 nan 0.000 0.515 106 R N -0.041 120.365 120.500 -0.156 0.000 2.066 106 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 106 R C 2.445 178.358 176.300 -0.646 0.000 1.131 106 R CA 1.219 57.120 56.100 -0.332 0.000 0.955 106 R CB -1.349 28.722 30.300 -0.381 0.000 0.851 106 R HN 0.348 nan 8.270 nan 0.000 0.432 107 A N 1.675 123.861 122.820 -1.057 0.000 1.930 107 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 107 A C 2.084 179.529 177.584 -0.232 0.000 1.175 107 A CA 1.467 52.966 52.037 -0.896 0.000 0.627 107 A CB -0.554 18.043 19.000 -0.671 0.000 0.815 107 A HN 0.309 nan 8.150 nan 0.000 0.443 108 N N -0.181 118.405 118.700 -0.190 0.000 2.106 108 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 108 N C 1.789 177.239 175.510 -0.099 0.000 1.029 108 N CA 1.723 54.719 53.050 -0.089 0.000 0.848 108 N CB -0.210 38.233 38.487 -0.073 0.000 1.007 108 N HN 0.694 nan 8.380 nan 0.000 0.423 109 E N -0.894 119.254 120.200 -0.086 0.000 2.150 109 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 109 E C 1.841 178.427 176.600 -0.023 0.000 0.985 109 E CA 0.619 56.968 56.400 -0.085 0.000 0.814 109 E CB -0.176 29.508 29.700 -0.027 0.000 0.752 109 E HN 0.422 nan 8.360 nan 0.000 0.466 110 Y N 0.657 120.912 120.300 -0.075 0.000 2.145 110 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 110 Y C 2.026 177.931 175.900 0.009 0.000 1.145 110 Y CA 1.798 59.920 58.100 0.036 0.000 1.148 110 Y CB -0.599 37.976 38.460 0.193 0.000 0.981 110 Y HN 0.109 nan 8.280 nan 0.000 0.507 111 A N 0.296 123.131 122.820 0.025 0.000 1.865 111 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 111 A C 2.228 179.716 177.584 -0.160 0.000 1.191 111 A CA 2.096 54.099 52.037 -0.057 0.000 0.623 111 A CB -1.314 17.706 19.000 0.033 0.000 0.826 111 A HN 0.571 nan 8.150 nan 0.000 0.444 112 I N -0.213 120.237 120.570 -0.200 0.000 2.361 112 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 112 I C 1.962 177.963 176.117 -0.195 0.000 1.133 112 I CA 1.604 62.756 61.300 -0.247 0.000 1.413 112 I CB -0.335 37.359 38.000 -0.511 0.000 1.073 112 I HN 0.276 nan 8.210 nan 0.000 0.424 113 E N 0.396 120.477 120.200 -0.198 0.000 2.106 113 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 113 E C 2.273 178.762 176.600 -0.184 0.000 0.984 113 E CA 0.697 57.002 56.400 -0.158 0.000 0.806 113 E CB -0.336 29.285 29.700 -0.132 0.000 0.750 113 E HN 0.428 nan 8.360 nan 0.000 0.458 114 R N 0.399 120.719 120.500 -0.301 0.000 2.090 114 R HA 0.069 4.409 4.340 -0.000 0.000 0.228 114 R C 2.513 178.713 176.300 -0.166 0.000 1.110 114 R CA 0.335 56.265 56.100 -0.284 0.000 0.973 114 R CB -0.633 29.405 30.300 -0.438 0.000 0.869 114 R HN 0.256 nan 8.270 nan 0.000 0.440 115 I N 1.166 121.653 120.570 -0.138 0.000 2.163 115 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 115 I C 2.055 178.128 176.117 -0.074 0.000 1.085 115 I CA 1.542 62.787 61.300 -0.091 0.000 1.347 115 I CB -0.238 37.735 38.000 -0.045 0.000 1.044 115 I HN 0.072 nan 8.210 nan 0.000 0.408 116 K N 0.220 120.588 120.400 -0.054 0.000 2.442 116 K HA -0.154 4.166 4.320 -0.000 0.000 0.198 116 K C 1.714 178.328 176.600 0.022 0.000 1.044 116 K CA 0.996 57.278 56.287 -0.008 0.000 0.948 116 K CB -0.033 32.463 32.500 -0.006 0.000 0.762 116 K HN 0.456 nan 8.250 nan 0.000 0.472 117 E N 0.046 120.230 120.200 -0.026 0.000 2.244 117 E HA 0.024 4.374 4.350 -0.000 0.000 0.196 117 E C 1.726 178.301 176.600 -0.041 0.000 0.939 117 E CA 0.591 56.979 56.400 -0.020 0.000 0.884 117 E CB 0.440 30.114 29.700 -0.043 0.000 0.850 117 E HN 0.342 nan 8.360 nan 0.000 0.481 118 I N -3.178 117.348 120.570 -0.074 0.000 4.526 118 I HA 0.232 4.402 4.170 -0.000 0.000 0.330 118 I C -0.101 175.948 176.117 -0.114 0.000 1.323 118 I CA -0.258 60.995 61.300 -0.078 0.000 1.218 118 I CB 1.097 39.054 38.000 -0.072 0.000 1.233 118 I HN -0.295 nan 8.210 nan 0.000 0.430 119 V N 4.631 124.453 119.914 -0.153 0.000 2.461 119 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 119 V C -2.067 173.816 176.094 -0.351 0.000 1.047 119 V CA -1.164 61.009 62.300 -0.212 0.000 0.955 119 V CB 0.498 32.201 31.823 -0.200 0.000 0.988 119 V HN 0.135 nan 8.190 nan 0.000 0.471 120 P HA 0.292 nan 4.420 nan 0.000 0.244 120 P C -0.565 176.051 177.300 -1.140 0.000 1.723 120 P CA 0.527 63.186 63.100 -0.736 0.000 1.110 120 P CB -0.299 31.288 31.700 -0.188 0.000 1.972 121 I N 1.625 121.493 120.570 -1.170 0.000 2.582 121 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 121 I C -0.471 175.203 176.117 -0.738 0.000 1.066 121 I CA -0.636 60.202 61.300 -0.770 0.000 1.053 121 I CB 2.451 40.135 38.000 -0.527 0.000 1.241 121 I HN 0.060 nan 8.210 nan 0.000 0.421 122 W N 5.203 126.624 121.300 0.201 0.000 2.883 122 W HA 0.419 5.078 4.660 -0.000 0.000 0.335 122 W C -0.679 176.096 176.519 0.427 0.000 1.083 122 W CA -0.865 56.650 57.345 0.283 0.000 1.233 122 W CB 2.196 31.736 29.460 0.134 0.000 1.412 122 W HN 0.358 nan 8.180 nan 0.000 0.490 123 K N 2.324 122.994 120.400 0.451 0.000 2.182 123 K HA 0.564 4.884 4.320 -0.000 0.000 0.262 123 K C -0.906 175.654 176.600 -0.067 0.000 0.957 123 K CA -0.720 55.509 56.287 -0.097 0.000 0.842 123 K CB 2.547 34.775 32.500 -0.453 0.000 1.099 123 K HN 0.376 nan 8.250 nan 0.000 0.438 124 K N 3.240 123.306 120.400 -0.557 0.000 2.265 124 K HA 0.135 4.455 4.320 -0.000 0.000 0.267 124 K C -0.929 175.327 176.600 -0.573 0.000 0.994 124 K CA -0.466 55.303 56.287 -0.863 0.000 0.860 124 K CB 1.211 32.738 32.500 -1.622 0.000 1.099 124 K HN 0.635 nan 8.250 nan 0.000 0.448 125 E N 4.634 124.620 120.200 -0.357 0.000 2.167 125 E HA 0.164 4.514 4.350 -0.000 0.000 0.284 125 E C -0.579 175.857 176.600 -0.274 0.000 1.016 125 E CA -0.562 55.711 56.400 -0.212 0.000 0.817 125 E CB 1.027 30.747 29.700 0.032 0.000 1.080 125 E HN 0.379 nan 8.360 nan 0.000 0.397 126 I N 3.402 123.702 120.570 -0.450 0.000 2.460 126 I HA 0.397 4.567 4.170 -0.000 0.000 0.298 126 I C -0.295 175.704 176.117 -0.197 0.000 0.989 126 I CA -0.493 60.462 61.300 -0.574 0.000 1.173 126 I CB 0.558 38.033 38.000 -0.874 0.000 1.338 126 I HN 0.475 nan 8.210 nan 0.000 0.456 127 W N 3.036 124.212 121.300 -0.207 0.000 3.055 127 W HA 0.625 5.285 4.660 -0.000 0.000 0.340 127 W C 0.892 177.358 176.519 -0.089 0.000 1.180 127 W CA -0.785 56.470 57.345 -0.150 0.000 1.077 127 W CB 0.307 29.674 29.460 -0.155 0.000 1.479 127 W HN 0.594 nan 8.180 nan 0.000 0.593 128 E N 0.062 120.353 120.200 0.150 0.000 2.049 128 E HA -0.307 4.043 4.350 -0.000 0.000 0.198 128 E C 0.557 177.145 176.600 -0.020 0.000 1.007 128 E CA 2.229 58.660 56.400 0.052 0.000 0.809 128 E CB -0.124 29.631 29.700 0.092 0.000 0.749 128 E HN 0.617 nan 8.360 nan 0.000 0.450 129 D N -0.895 119.560 120.400 0.092 0.000 2.395 129 D HA 0.248 4.888 4.640 -0.000 0.000 0.226 129 D C -0.344 175.893 176.300 -0.104 0.000 1.146 129 D CA 0.495 54.532 54.000 0.061 0.000 0.830 129 D CB 0.652 41.579 40.800 0.211 0.000 0.958 129 D HN 0.316 nan 8.370 nan 0.000 0.501 130 G N -1.113 107.310 108.800 -0.628 0.000 2.327 130 G HA2 0.409 4.369 3.960 -0.000 0.000 0.291 130 G HA3 0.409 4.369 3.960 -0.000 0.000 0.291 130 G C -1.460 172.447 174.900 -1.655 0.000 1.290 130 G CA -0.218 44.357 45.100 -0.875 0.000 0.857 130 G HN 0.435 nan 8.290 nan 0.000 0.520 131 S N -1.190 113.704 115.700 -1.343 0.000 2.578 131 S HA 0.808 5.278 4.470 -0.000 0.000 0.272 131 S C -1.332 172.935 174.600 -0.556 0.000 1.145 131 S CA -0.498 57.003 58.200 -1.165 0.000 0.835 131 S CB 2.334 65.091 63.200 -0.739 0.000 1.104 131 S HN 1.292 nan 8.310 nan 0.000 0.458 132 K N 0.578 120.781 120.400 -0.327 0.000 2.570 132 K HA 0.366 4.686 4.320 -0.000 0.000 0.256 132 K C -1.896 174.645 176.600 -0.098 0.000 0.939 132 K CA -0.506 55.745 56.287 -0.060 0.000 0.833 132 K CB 1.126 33.748 32.500 0.203 0.000 1.318 132 K HN 0.715 nan 8.250 nan 0.000 0.433 133 W N 3.277 124.574 121.300 -0.004 0.000 2.181 133 W HA 0.140 4.800 4.660 0.001 0.000 0.335 133 W C 0.578 177.131 176.519 0.056 0.000 1.310 133 W CA -0.092 57.260 57.345 0.011 0.000 1.226 133 W CB 0.667 30.120 29.460 -0.011 0.000 1.155 133 W HN 0.289 nan 8.180 nan 0.000 0.565 134 Q N 1.608 121.609 119.800 0.334 0.000 2.205 134 Q HA 0.559 4.899 4.340 -0.000 0.000 0.249 134 Q C 0.434 176.602 176.000 0.281 0.000 0.948 134 Q CA -0.313 55.635 55.803 0.243 0.000 0.895 134 Q CB 1.572 30.411 28.738 0.168 0.000 1.249 134 Q HN 0.683 nan 8.270 nan 0.000 0.458 135 G N -0.988 107.948 108.800 0.227 0.000 3.410 135 G HA2 0.390 4.350 3.960 -0.000 0.000 0.189 135 G HA3 0.390 4.350 3.960 -0.000 0.000 0.189 135 G C -0.489 174.569 174.900 0.263 0.000 1.404 135 G CA 0.293 45.528 45.100 0.225 0.000 0.898 135 G HN 0.863 nan 8.290 nan 0.000 0.650 136 H N 0.000 119.124 119.070 0.090 0.000 2.539 136 H HA 0.000 4.556 4.556 0.000 0.000 0.296 136 H CA 0.000 56.087 56.048 0.066 0.000 1.023 136 H CB 0.000 29.799 29.762 0.062 0.000 1.292 136 H HN 0.000 nan 8.280 nan 0.000 0.496