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 1ri8_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.014 0.000 0.988 1 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 1 K CB 0.000 32.407 32.500 -0.155 0.000 1.064 2 V N 5.099 125.008 119.914 -0.008 0.000 2.334 2 V HA 0.425 4.547 4.120 0.004 0.000 0.281 2 V C -0.336 175.796 176.094 0.063 0.000 1.016 2 V CA -0.612 61.748 62.300 0.099 0.000 0.832 2 V CB 0.405 32.285 31.823 0.094 0.000 0.999 2 V HN 0.570 nan 8.190 nan 0.000 0.439 3 F N 2.582 122.549 119.950 0.029 0.000 2.450 3 F HA 0.539 5.068 4.527 0.003 0.000 0.339 3 F C 1.342 177.058 175.800 -0.140 0.000 1.146 3 F CA 0.641 58.593 58.000 -0.080 0.000 1.267 3 F CB 0.769 39.662 39.000 -0.179 0.000 1.178 3 F HN 0.539 nan 8.300 nan 0.000 0.585 4 G N 1.626 110.448 108.800 0.037 0.000 2.476 4 G HA2 0.239 4.201 3.960 0.004 0.000 0.286 4 G HA3 0.239 4.201 3.960 0.004 0.000 0.286 4 G C 0.727 175.471 174.900 -0.260 0.000 1.177 4 G CA -0.612 44.464 45.100 -0.040 0.000 0.870 4 G HN 0.770 nan 8.290 nan 0.000 0.528 5 R N -0.054 120.284 120.500 -0.270 0.000 2.080 5 R HA -0.137 4.205 4.340 0.004 0.000 0.236 5 R C 2.295 178.486 176.300 -0.182 0.000 1.137 5 R CA 2.241 58.125 56.100 -0.360 0.000 0.943 5 R CB -0.677 29.680 30.300 0.096 0.000 0.846 5 R HN 0.524 nan 8.270 nan 0.000 0.431 6 c N 0.629 119.196 118.600 -0.056 0.000 2.446 6 c HA -0.005 4.567 4.570 0.004 0.000 0.279 6 c C 2.512 176.593 174.090 -0.016 0.000 1.366 6 c CA 0.626 56.944 56.329 -0.017 0.000 1.763 6 c CB -0.741 41.773 42.510 0.007 0.000 1.929 6 c HN 0.657 nan 8.230 nan 0.000 0.509 7 E N 0.687 120.885 120.200 -0.004 0.000 2.051 7 E HA -0.235 4.117 4.350 0.004 0.000 0.192 7 E C 2.052 178.710 176.600 0.098 0.000 0.991 7 E CA 1.120 57.567 56.400 0.078 0.000 0.799 7 E CB -0.169 29.606 29.700 0.124 0.000 0.748 7 E HN 0.502 nan 8.360 nan 0.000 0.449 8 L N 0.830 122.028 121.223 -0.042 0.000 2.056 8 L HA -0.029 4.313 4.340 0.004 0.000 0.207 8 L C 2.277 179.013 176.870 -0.224 0.000 1.078 8 L CA 2.031 56.664 54.840 -0.345 0.000 0.749 8 L CB -0.682 40.997 42.059 -0.633 0.000 0.901 8 L HN 0.178 nan 8.230 nan 0.000 0.433 9 A N -0.366 122.379 122.820 -0.125 0.000 1.908 9 A HA -0.169 4.154 4.320 0.004 0.000 0.218 9 A C 2.460 180.030 177.584 -0.023 0.000 1.181 9 A CA 1.984 53.998 52.037 -0.039 0.000 0.627 9 A CB -1.194 17.818 19.000 0.021 0.000 0.818 9 A HN 0.570 nan 8.150 nan 0.000 0.445 10 A N -0.245 122.570 122.820 -0.009 0.000 1.877 10 A HA 0.164 4.487 4.320 0.004 0.000 0.216 10 A C 2.527 180.121 177.584 0.018 0.000 1.186 10 A CA 2.156 54.201 52.037 0.013 0.000 0.620 10 A CB -1.053 17.964 19.000 0.028 0.000 0.822 10 A HN 1.083 nan 8.150 nan 0.000 0.443 11 A N -0.531 122.297 122.820 0.014 0.000 1.902 11 A HA -0.125 4.198 4.320 0.004 0.000 0.217 11 A C 2.269 179.873 177.584 0.033 0.000 1.181 11 A CA 1.841 53.909 52.037 0.052 0.000 0.623 11 A CB -0.553 18.448 19.000 0.002 0.000 0.818 11 A HN 0.532 nan 8.150 nan 0.000 0.443 12 M N -0.916 118.616 119.600 -0.112 0.000 2.159 12 M HA -0.138 4.345 4.480 0.004 0.000 0.263 12 M C 2.263 178.513 176.300 -0.083 0.000 1.063 12 M CA 1.926 57.131 55.300 -0.157 0.000 1.110 12 M CB -0.285 32.195 32.600 -0.199 0.000 1.374 12 M HN 0.488 nan 8.290 nan 0.000 0.411 13 K N 0.664 121.045 120.400 -0.032 0.000 2.057 13 K HA -0.184 4.138 4.320 0.004 0.000 0.206 13 K C 2.120 178.713 176.600 -0.012 0.000 1.050 13 K CA 1.346 57.626 56.287 -0.013 0.000 0.935 13 K CB -0.066 32.440 32.500 0.010 0.000 0.715 13 K HN 0.151 nan 8.250 nan 0.000 0.439 14 R N -0.359 120.142 120.500 0.003 0.000 2.120 14 R HA -0.136 4.207 4.340 0.004 0.000 0.234 14 R C 1.126 177.364 176.300 -0.104 0.000 1.123 14 R CA 1.636 57.715 56.100 -0.034 0.000 0.975 14 R CB -0.141 30.148 30.300 -0.018 0.000 0.866 14 R HN 0.338 nan 8.270 nan 0.000 0.446 15 H N -1.224 117.775 119.070 -0.118 0.000 2.543 15 H HA 0.212 4.771 4.556 0.005 0.000 0.269 15 H C 0.779 175.997 175.328 -0.183 0.000 1.005 15 H CA 0.815 56.771 56.048 -0.155 0.000 1.146 15 H CB 0.666 30.304 29.762 -0.208 0.000 1.353 15 H HN 0.530 nan 8.280 nan 0.000 0.595 16 G N 0.427 109.189 108.800 -0.063 0.000 2.160 16 G HA2 -0.295 3.667 3.960 0.004 0.000 0.251 16 G HA3 -0.295 3.667 3.960 0.004 0.000 0.251 16 G C 0.914 175.765 174.900 -0.081 0.000 1.008 16 G CA 0.499 45.570 45.100 -0.049 0.000 0.724 16 G HN 0.467 nan 8.290 nan 0.000 0.514 17 L N -0.242 120.846 121.223 -0.225 0.000 2.446 17 L HA 0.175 4.518 4.340 0.004 0.000 0.219 17 L C 1.293 178.108 176.870 -0.092 0.000 1.116 17 L CA 0.240 54.814 54.840 -0.444 0.000 0.844 17 L CB 0.057 41.498 42.059 -1.032 0.000 0.970 17 L HN 0.249 nan 8.230 nan 0.000 0.457 18 D N 1.277 121.698 120.400 0.036 0.000 2.382 18 D HA -0.061 4.581 4.640 0.004 0.000 0.259 18 D C 0.867 177.279 176.300 0.187 0.000 1.224 18 D CA 0.632 54.725 54.000 0.156 0.000 0.894 18 D CB -0.038 40.824 40.800 0.103 0.000 1.127 18 D HN 0.177 nan 8.370 nan 0.000 0.487 19 N N 2.677 121.538 118.700 0.268 0.000 2.948 19 N HA -0.293 4.449 4.740 0.004 0.000 0.239 19 N C -0.822 174.822 175.510 0.223 0.000 0.954 19 N CA -0.004 53.169 53.050 0.205 0.000 0.941 19 N CB -1.211 37.338 38.487 0.103 0.000 1.101 19 N HN 0.505 nan 8.380 nan 0.000 0.579 20 Y N 2.165 122.599 120.300 0.224 0.000 2.632 20 Y HA 0.061 4.613 4.550 0.004 0.000 0.329 20 Y C 1.314 177.412 175.900 0.329 0.000 1.174 20 Y CA 0.807 59.021 58.100 0.189 0.000 1.469 20 Y CB 0.370 38.868 38.460 0.064 0.000 1.242 20 Y HN 0.084 nan 8.280 nan 0.000 0.540 21 R N 3.819 124.276 120.500 -0.072 0.000 3.863 21 R HA -0.216 4.127 4.340 0.004 0.000 0.313 21 R C 0.968 177.283 176.300 0.025 0.000 1.202 21 R CA 1.053 57.204 56.100 0.085 0.000 0.852 21 R CB -1.999 28.544 30.300 0.405 0.000 1.292 21 R HN 1.437 nan 8.270 nan 0.000 0.519 22 G N -1.337 107.460 108.800 -0.006 0.000 2.159 22 G HA2 -0.365 3.597 3.960 0.004 0.000 0.256 22 G HA3 -0.365 3.597 3.960 0.004 0.000 0.256 22 G C -0.252 174.537 174.900 -0.184 0.000 0.977 22 G CA 0.485 45.511 45.100 -0.123 0.000 0.652 22 G HN 0.346 nan 8.290 nan 0.000 0.531 23 Y N 2.413 122.792 120.300 0.132 0.000 2.404 23 Y HA 0.519 5.071 4.550 0.004 0.000 0.344 23 Y C 1.293 177.304 175.900 0.184 0.000 0.970 23 Y CA -0.302 57.840 58.100 0.069 0.000 1.180 23 Y CB 1.056 39.423 38.460 -0.155 0.000 1.138 23 Y HN 0.390 nan 8.280 nan 0.000 0.510 24 S N 2.450 118.294 115.700 0.240 0.000 2.569 24 S HA -0.057 4.415 4.470 0.004 0.000 0.274 24 S C 1.225 176.016 174.600 0.318 0.000 1.353 24 S CA -0.711 57.630 58.200 0.235 0.000 1.023 24 S CB 0.674 63.974 63.200 0.167 0.000 0.876 24 S HN 0.774 nan 8.310 nan 0.000 0.540 25 L N 2.792 124.193 121.223 0.297 0.000 2.081 25 L HA 0.045 4.388 4.340 0.004 0.000 0.212 25 L C 2.419 179.460 176.870 0.285 0.000 1.080 25 L CA 2.477 57.507 54.840 0.318 0.000 0.754 25 L CB -1.493 40.680 42.059 0.189 0.000 0.893 25 L HN 1.000 nan 8.230 nan 0.000 0.433 26 G N -0.935 108.010 108.800 0.242 0.000 2.450 26 G HA2 -0.315 3.648 3.960 0.004 0.000 0.220 26 G HA3 -0.315 3.648 3.960 0.004 0.000 0.220 26 G C 1.513 176.541 174.900 0.213 0.000 1.130 26 G CA 0.794 46.057 45.100 0.271 0.000 0.760 26 G HN 0.470 nan 8.290 nan 0.000 0.557 27 N N 0.173 118.958 118.700 0.143 0.000 2.120 27 N HA -0.111 4.632 4.740 0.004 0.000 0.188 27 N C 1.967 177.349 175.510 -0.214 0.000 1.024 27 N CA 1.181 54.250 53.050 0.032 0.000 0.852 27 N CB -0.276 38.152 38.487 -0.099 0.000 1.003 27 N HN 0.602 nan 8.380 nan 0.000 0.424 28 W N 0.921 122.168 121.300 -0.088 0.000 2.418 28 W HA -0.011 4.652 4.660 0.005 0.000 0.292 28 W C 2.316 178.728 176.519 -0.179 0.000 1.213 28 W CA 0.022 57.222 57.345 -0.243 0.000 1.283 28 W CB -0.640 28.674 29.460 -0.244 0.000 1.119 28 W HN -0.189 nan 8.180 nan 0.000 0.542 29 V N -0.504 119.490 119.914 0.133 0.000 2.358 29 V HA -0.312 3.810 4.120 0.004 0.000 0.246 29 V C 2.154 178.210 176.094 -0.064 0.000 1.047 29 V CA 1.688 64.056 62.300 0.114 0.000 1.035 29 V CB -1.169 30.781 31.823 0.212 0.000 0.658 29 V HN 0.409 nan 8.190 nan 0.000 0.452 30 c N 0.459 118.891 118.600 -0.281 0.000 2.429 30 c HA -0.100 4.472 4.570 0.004 0.000 0.277 30 c C 3.103 177.029 174.090 -0.273 0.000 1.262 30 c CA 0.833 56.721 56.329 -0.736 0.000 1.733 30 c CB -1.209 40.954 42.510 -0.578 0.000 2.010 30 c HN 0.583 nan 8.230 nan 0.000 0.483 31 A N 0.606 123.385 122.820 -0.069 0.000 1.865 31 A HA 0.004 4.327 4.320 0.004 0.000 0.217 31 A C 2.517 180.033 177.584 -0.114 0.000 1.191 31 A CA 2.571 54.585 52.037 -0.038 0.000 0.623 31 A CB -1.364 17.436 19.000 -0.334 0.000 0.826 31 A HN 0.896 nan 8.150 nan 0.000 0.444 32 A N -0.275 122.472 122.820 -0.123 0.000 1.940 32 A HA -0.187 4.136 4.320 0.004 0.000 0.219 32 A C 2.059 179.483 177.584 -0.266 0.000 1.176 32 A CA 2.521 54.518 52.037 -0.067 0.000 0.631 32 A CB -0.443 18.617 19.000 0.100 0.000 0.814 32 A HN 0.524 nan 8.150 nan 0.000 0.446 33 K N -0.592 119.452 120.400 -0.593 0.000 2.009 33 K HA -0.112 4.211 4.320 0.004 0.000 0.210 33 K C 1.308 177.335 176.600 -0.954 0.000 1.049 33 K CA 2.010 57.505 56.287 -1.320 0.000 0.929 33 K CB -0.618 30.910 32.500 -1.619 0.000 0.714 33 K HN 0.382 nan 8.250 nan 0.000 0.440 34 F N 0.957 120.675 119.950 -0.387 0.000 2.512 34 F HA 0.127 4.654 4.527 0.000 0.000 0.296 34 F C 2.119 177.846 175.800 -0.122 0.000 1.110 34 F CA 0.520 58.387 58.000 -0.221 0.000 1.446 34 F CB 0.040 38.930 39.000 -0.183 0.000 1.092 34 F HN 0.061 nan 8.300 nan 0.000 0.554 35 E N -0.190 120.028 120.200 0.030 0.000 2.051 35 E HA -0.074 4.279 4.350 0.004 0.000 0.189 35 E C 2.001 178.612 176.600 0.019 0.000 0.979 35 E CA 1.679 58.120 56.400 0.069 0.000 0.803 35 E CB -0.360 29.402 29.700 0.104 0.000 0.761 35 E HN 0.383 nan 8.360 nan 0.000 0.451 36 S N -0.659 115.015 115.700 -0.043 0.000 2.733 36 S HA 0.104 4.577 4.470 0.004 0.000 0.247 36 S C 0.486 175.042 174.600 -0.074 0.000 1.043 36 S CA 0.199 58.385 58.200 -0.024 0.000 1.066 36 S CB 0.239 63.459 63.200 0.033 0.000 1.045 36 S HN 0.090 nan 8.310 nan 0.000 0.586 37 N N 1.082 119.639 118.700 -0.238 0.000 2.747 37 N HA -0.225 4.518 4.740 0.004 0.000 0.249 37 N C -0.424 174.988 175.510 -0.163 0.000 1.107 37 N CA 0.890 53.732 53.050 -0.346 0.000 0.707 37 N CB -2.395 35.989 38.487 -0.172 0.000 1.054 37 N HN 0.544 nan 8.380 nan 0.000 0.555 38 F N -3.693 116.236 119.950 -0.034 0.000 2.953 38 F HA -0.267 4.263 4.527 0.006 0.000 0.292 38 F C 0.816 176.684 175.800 0.114 0.000 0.747 38 F CA 0.710 58.728 58.000 0.030 0.000 1.222 38 F CB -2.067 36.976 39.000 0.073 0.000 1.457 38 F HN 0.419 nan 8.300 nan 0.000 0.383 39 N N 1.001 119.833 118.700 0.219 0.000 2.426 39 N HA 0.235 4.978 4.740 0.004 0.000 0.257 39 N C 1.244 176.852 175.510 0.163 0.000 1.002 39 N CA 0.728 53.883 53.050 0.174 0.000 0.942 39 N CB 1.281 39.830 38.487 0.102 0.000 1.112 39 N HN 0.236 nan 8.380 nan 0.000 0.499 40 T N 0.839 115.508 114.554 0.192 0.000 3.007 40 T HA -0.104 4.249 4.350 0.004 0.000 0.270 40 T C 0.996 175.771 174.700 0.125 0.000 1.107 40 T CA 1.197 63.397 62.100 0.166 0.000 1.118 40 T CB -0.002 68.981 68.868 0.190 0.000 0.889 40 T HN 0.576 nan 8.240 nan 0.000 0.506 41 Q N 0.573 120.438 119.800 0.107 0.000 2.282 41 Q HA 0.507 4.850 4.340 0.004 0.000 0.206 41 Q C 0.780 176.834 176.000 0.091 0.000 0.878 41 Q CA -0.292 55.569 55.803 0.098 0.000 0.944 41 Q CB 0.372 29.155 28.738 0.076 0.000 1.100 41 Q HN 0.669 nan 8.270 nan 0.000 0.509 42 A N 1.842 124.712 122.820 0.083 0.000 2.546 42 A HA 0.231 4.554 4.320 0.004 0.000 0.243 42 A C 0.387 177.995 177.584 0.041 0.000 1.063 42 A CA 0.525 52.595 52.037 0.055 0.000 0.757 42 A CB 0.014 19.043 19.000 0.048 0.000 0.991 42 A HN 0.228 nan 8.150 nan 0.000 0.503 43 T N 0.692 115.241 114.554 -0.007 0.000 2.952 43 T HA 0.636 4.989 4.350 0.004 0.000 0.305 43 T C -1.017 173.616 174.700 -0.111 0.000 1.064 43 T CA -1.043 60.993 62.100 -0.108 0.000 1.008 43 T CB 1.335 70.138 68.868 -0.107 0.000 1.078 43 T HN 0.565 nan 8.240 nan 0.000 0.459 44 N N 2.128 120.733 118.700 -0.159 0.000 2.295 44 N HA 0.411 5.153 4.740 0.004 0.000 0.293 44 N C -0.792 174.647 175.510 -0.119 0.000 1.040 44 N CA -0.819 52.173 53.050 -0.097 0.000 0.840 44 N CB 2.530 40.990 38.487 -0.045 0.000 1.468 44 N HN 0.510 nan 8.380 nan 0.000 0.478 45 R N 1.473 121.927 120.500 -0.077 0.000 2.457 45 R HA 0.444 4.787 4.340 0.004 0.000 0.284 45 R C -0.253 176.029 176.300 -0.030 0.000 1.024 45 R CA -0.570 55.493 56.100 -0.061 0.000 1.025 45 R CB 0.823 31.099 30.300 -0.041 0.000 1.063 45 R HN 0.506 nan 8.270 nan 0.000 0.493 46 N N 0.219 118.907 118.700 -0.019 0.000 2.384 46 N HA 0.109 4.851 4.740 0.004 0.000 0.301 46 N C 0.898 176.409 175.510 0.001 0.000 1.133 46 N CA -0.267 52.782 53.050 -0.001 0.000 0.853 46 N CB 1.908 40.403 38.487 0.012 0.000 1.241 46 N HN 0.518 nan 8.380 nan 0.000 0.502 47 T N -2.893 111.664 114.554 0.005 0.000 3.007 47 T HA -0.156 4.196 4.350 0.004 0.000 0.270 47 T C 0.786 175.488 174.700 0.003 0.000 1.107 47 T CA 0.916 63.018 62.100 0.004 0.000 1.118 47 T CB -0.228 68.643 68.868 0.005 0.000 0.889 47 T HN 0.560 nan 8.240 nan 0.000 0.506 48 D N 0.837 121.242 120.400 0.007 0.000 2.336 48 D HA 0.223 4.865 4.640 0.004 0.000 0.229 48 D C 1.649 177.945 176.300 -0.006 0.000 1.061 48 D CA 0.506 54.508 54.000 0.004 0.000 0.875 48 D CB -0.776 40.033 40.800 0.015 0.000 0.904 48 D HN 0.574 nan 8.370 nan 0.000 0.525 49 G N -0.100 108.698 108.800 -0.004 0.000 2.195 49 G HA2 -0.285 3.678 3.960 0.004 0.000 0.246 49 G HA3 -0.285 3.678 3.960 0.004 0.000 0.246 49 G C 0.457 175.357 174.900 -0.000 0.000 0.984 49 G CA 0.449 45.545 45.100 -0.006 0.000 0.633 49 G HN 0.838 nan 8.290 nan 0.000 0.525 50 S N -0.612 115.091 115.700 0.006 0.000 2.707 50 S HA 0.821 5.294 4.470 0.004 0.000 0.276 50 S C -0.116 174.493 174.600 0.014 0.000 1.179 50 S CA 0.517 58.732 58.200 0.026 0.000 0.992 50 S CB 2.288 65.514 63.200 0.042 0.000 1.030 50 S HN 0.687 nan 8.310 nan 0.000 0.554 51 T N 1.273 115.841 114.554 0.022 0.000 2.912 51 T HA 0.494 4.846 4.350 0.004 0.000 0.299 51 T C -1.734 172.848 174.700 -0.197 0.000 1.052 51 T CA -0.690 61.321 62.100 -0.148 0.000 0.996 51 T CB 1.475 70.178 68.868 -0.273 0.000 1.070 51 T HN 0.623 nan 8.240 nan 0.000 0.465 52 D N 1.506 121.742 120.400 -0.273 0.000 2.168 52 D HA 0.446 5.089 4.640 0.004 0.000 0.246 52 D C -0.966 175.161 176.300 -0.289 0.000 1.050 52 D CA -0.053 53.881 54.000 -0.110 0.000 0.857 52 D CB 1.209 42.011 40.800 0.004 0.000 1.169 52 D HN 0.426 nan 8.370 nan 0.000 0.453 53 Y N 0.241 120.604 120.300 0.106 0.000 2.425 53 Y HA 0.524 5.077 4.550 0.005 0.000 0.344 53 Y C 1.089 177.044 175.900 0.092 0.000 0.969 53 Y CA -0.468 57.686 58.100 0.090 0.000 1.052 53 Y CB 2.211 40.721 38.460 0.084 0.000 1.215 53 Y HN 0.637 nan 8.280 nan 0.000 0.451 54 G N 1.640 110.577 108.800 0.229 0.000 2.725 54 G HA2 -0.282 3.680 3.960 0.004 0.000 0.220 54 G HA3 -0.282 3.680 3.960 0.004 0.000 0.220 54 G C 0.366 175.337 174.900 0.119 0.000 1.357 54 G CA -0.169 45.028 45.100 0.162 0.000 0.866 54 G HN 0.768 nan 8.290 nan 0.000 0.548 55 I N -0.205 120.418 120.570 0.089 0.000 2.315 55 I HA -0.035 4.137 4.170 0.004 0.000 0.251 55 I C 2.020 178.154 176.117 0.029 0.000 1.125 55 I CA 2.049 63.379 61.300 0.051 0.000 1.392 55 I CB -0.165 37.825 38.000 -0.017 0.000 1.065 55 I HN 0.417 nan 8.210 nan 0.000 0.424 56 L N 0.351 121.610 121.223 0.060 0.000 3.014 56 L HA 0.238 4.581 4.340 0.004 0.000 0.263 56 L C 0.093 177.150 176.870 0.312 0.000 1.207 56 L CA -0.182 54.718 54.840 0.099 0.000 1.017 56 L CB 0.025 42.099 42.059 0.024 0.000 1.360 56 L HN 0.129 nan 8.230 nan 0.000 0.560 57 Q N 1.070 121.005 119.800 0.225 0.000 2.439 57 Q HA -0.189 4.154 4.340 0.004 0.000 0.325 57 Q C -0.077 176.077 176.000 0.256 0.000 1.372 57 Q CA 0.991 56.925 55.803 0.220 0.000 0.909 57 Q CB -1.634 27.220 28.738 0.193 0.000 1.167 57 Q HN 0.520 nan 8.270 nan 0.000 0.418 58 I N 1.081 121.818 120.570 0.278 0.000 2.556 58 I HA 0.028 4.200 4.170 0.004 0.000 0.284 58 I C 1.341 177.660 176.117 0.336 0.000 1.114 58 I CA 0.061 61.515 61.300 0.256 0.000 1.418 58 I CB 0.479 38.611 38.000 0.220 0.000 1.394 58 I HN 0.162 nan 8.210 nan 0.000 0.552 59 N N 3.920 122.851 118.700 0.384 0.000 2.520 59 N HA -0.009 4.734 4.740 0.004 0.000 0.273 59 N C 0.953 176.683 175.510 0.367 0.000 1.155 59 N CA -0.052 53.222 53.050 0.374 0.000 0.967 59 N CB 1.206 39.914 38.487 0.368 0.000 1.092 59 N HN 0.704 nan 8.380 nan 0.000 0.457 60 S N 3.190 119.067 115.700 0.296 0.000 2.561 60 S HA -0.056 4.417 4.470 0.004 0.000 0.225 60 S C 1.638 176.273 174.600 0.059 0.000 0.977 60 S CA 0.276 58.608 58.200 0.219 0.000 0.926 60 S CB 0.093 63.469 63.200 0.293 0.000 0.769 60 S HN 0.708 nan 8.310 nan 0.000 0.533 61 R N -0.456 120.049 120.500 0.007 0.000 2.100 61 R HA 0.161 4.504 4.340 0.004 0.000 0.220 61 R C 1.235 177.265 176.300 -0.450 0.000 1.091 61 R CA 1.120 57.081 56.100 -0.232 0.000 0.986 61 R CB -0.087 30.035 30.300 -0.296 0.000 0.888 61 R HN 0.559 nan 8.270 nan 0.000 0.444 62 W N -2.040 119.049 121.300 -0.352 0.000 2.777 62 W HA 0.244 4.906 4.660 0.004 0.000 0.260 62 W C 1.175 177.196 176.519 -0.831 0.000 1.194 62 W CA -0.464 56.423 57.345 -0.763 0.000 1.447 62 W CB -0.138 28.510 29.460 -1.353 0.000 1.009 62 W HN 0.023 nan 8.180 nan 0.000 0.613 63 W N -0.286 121.149 121.300 0.225 0.000 2.735 63 W HA 0.232 4.894 4.660 0.004 0.000 0.264 63 W C 0.778 177.344 176.519 0.078 0.000 1.233 63 W CA 0.140 57.563 57.345 0.131 0.000 1.408 63 W CB -0.353 29.168 29.460 0.101 0.000 1.038 63 W HN -0.321 nan 8.180 nan 0.000 0.603 64 c N -0.944 117.797 118.600 0.234 0.000 3.080 64 c HA 0.550 5.122 4.570 0.004 0.000 0.307 64 c C -0.489 173.626 174.090 0.040 0.000 1.311 64 c CA -1.261 55.137 56.329 0.115 0.000 1.533 64 c CB 1.068 43.625 42.510 0.079 0.000 1.970 64 c HN 0.269 nan 8.230 nan 0.000 0.467 65 N N 1.110 119.806 118.700 -0.007 0.000 2.425 65 N HA 0.297 5.039 4.740 0.004 0.000 0.268 65 N C -0.414 175.062 175.510 -0.057 0.000 0.991 65 N CA -0.063 52.972 53.050 -0.025 0.000 0.931 65 N CB 1.127 39.600 38.487 -0.024 0.000 1.130 65 N HN 0.920 nan 8.380 nan 0.000 0.493 66 D N 2.730 123.109 120.400 -0.034 0.000 2.431 66 D HA 0.146 4.788 4.640 0.004 0.000 0.213 66 D C 1.137 177.436 176.300 -0.002 0.000 1.130 66 D CA 0.116 54.091 54.000 -0.041 0.000 0.834 66 D CB -0.091 40.723 40.800 0.024 0.000 0.985 66 D HN 0.772 nan 8.370 nan 0.000 0.504 67 G N 2.100 110.896 108.800 -0.007 0.000 2.175 67 G HA2 -0.397 3.565 3.960 0.004 0.000 0.265 67 G HA3 -0.397 3.565 3.960 0.004 0.000 0.265 67 G C 0.898 175.800 174.900 0.004 0.000 0.979 67 G CA 0.682 45.779 45.100 -0.006 0.000 0.663 67 G HN 0.654 nan 8.290 nan 0.000 0.533 68 R N -1.172 119.338 120.500 0.018 0.000 2.590 68 R HA 0.381 4.723 4.340 0.004 0.000 0.410 68 R C -0.371 175.938 176.300 0.014 0.000 1.010 68 R CA 0.221 56.332 56.100 0.020 0.000 1.155 68 R CB 0.159 30.482 30.300 0.038 0.000 1.455 68 R HN 0.175 nan 8.270 nan 0.000 0.567 69 T N 3.814 118.369 114.554 0.002 0.000 2.842 69 T HA 0.362 4.715 4.350 0.004 0.000 0.308 69 T C -2.534 172.134 174.700 -0.054 0.000 1.041 69 T CA -1.480 60.609 62.100 -0.017 0.000 0.964 69 T CB 1.841 70.706 68.868 -0.005 0.000 0.972 69 T HN 0.079 nan 8.240 nan 0.000 0.460 70 P HA 0.250 nan 4.420 nan 0.000 0.269 70 P C 0.904 178.130 177.300 -0.124 0.000 1.209 70 P CA 0.323 63.377 63.100 -0.077 0.000 0.776 70 P CB 0.452 32.115 31.700 -0.062 0.000 0.876 71 G N 0.850 109.565 108.800 -0.143 0.000 2.160 71 G HA2 -0.239 3.723 3.960 0.004 0.000 0.244 71 G HA3 -0.239 3.723 3.960 0.004 0.000 0.244 71 G C 0.310 175.039 174.900 -0.284 0.000 1.022 71 G CA 0.238 45.210 45.100 -0.214 0.000 0.741 71 G HN 0.825 nan 8.290 nan 0.000 0.508 72 S N -0.923 114.652 115.700 -0.207 0.000 2.549 72 S HA 0.516 4.988 4.470 0.004 0.000 0.283 72 S C 1.589 176.060 174.600 -0.215 0.000 1.320 72 S CA 0.778 58.855 58.200 -0.205 0.000 1.058 72 S CB 0.892 64.022 63.200 -0.115 0.000 0.882 72 S HN 0.607 nan 8.310 nan 0.000 0.498 73 R N 3.182 123.532 120.500 -0.250 0.000 2.287 73 R HA 0.335 4.678 4.340 0.004 0.000 0.197 73 R C 0.836 177.075 176.300 -0.102 0.000 0.900 73 R CA 0.495 56.477 56.100 -0.196 0.000 1.052 73 R CB -1.703 28.443 30.300 -0.257 0.000 1.117 73 R HN 0.990 nan 8.270 nan 0.000 0.568 74 N N 0.690 119.342 118.700 -0.080 0.000 2.686 74 N HA -0.210 4.532 4.740 0.004 0.000 0.261 74 N C 0.419 175.959 175.510 0.049 0.000 1.001 74 N CA 0.067 53.120 53.050 0.004 0.000 0.764 74 N CB -0.798 37.689 38.487 0.000 0.000 0.898 74 N HN 0.346 nan 8.380 nan 0.000 0.544 75 L N -0.907 120.353 121.223 0.061 0.000 2.275 75 L HA -0.148 4.194 4.340 0.004 0.000 0.215 75 L C 2.076 179.105 176.870 0.265 0.000 1.119 75 L CA 0.903 55.831 54.840 0.146 0.000 0.790 75 L CB -0.131 41.973 42.059 0.074 0.000 0.919 75 L HN 0.575 nan 8.230 nan 0.000 0.443 76 c N -0.467 118.322 118.600 0.315 0.000 2.618 76 c HA 0.114 4.687 4.570 0.004 0.000 0.264 76 c C 1.281 175.450 174.090 0.132 0.000 1.334 76 c CA -0.411 56.057 56.329 0.232 0.000 1.731 76 c CB -1.637 41.014 42.510 0.235 0.000 1.852 76 c HN 0.709 nan 8.230 nan 0.000 0.566 77 N N 0.952 119.717 118.700 0.110 0.000 2.696 77 N HA -0.187 4.556 4.740 0.004 0.000 0.256 77 N C -0.638 174.901 175.510 0.048 0.000 1.031 77 N CA 1.054 54.142 53.050 0.064 0.000 0.730 77 N CB -1.210 37.310 38.487 0.055 0.000 0.894 77 N HN 0.755 nan 8.380 nan 0.000 0.544 78 I N -3.936 116.662 120.570 0.046 0.000 3.006 78 I HA 0.726 4.898 4.170 0.004 0.000 0.306 78 I C -2.716 173.401 176.117 -0.000 0.000 1.250 78 I CA -2.269 59.045 61.300 0.024 0.000 0.996 78 I CB 2.651 40.669 38.000 0.031 0.000 1.261 78 I HN -0.209 nan 8.210 nan 0.000 0.442 79 P HA 0.203 nan 4.420 nan 0.000 0.278 79 P C 0.354 177.586 177.300 -0.114 0.000 1.238 79 P CA -0.279 62.783 63.100 -0.063 0.000 0.794 79 P CB 1.593 33.260 31.700 -0.055 0.000 0.955 80 c N 1.334 119.800 118.600 -0.223 0.000 2.419 80 c HA -0.114 4.459 4.570 0.004 0.000 0.283 80 c C 2.911 176.764 174.090 -0.395 0.000 1.373 80 c CA 1.703 57.772 56.329 -0.433 0.000 1.781 80 c CB -1.938 39.956 42.510 -1.026 0.000 1.886 80 c HN 0.713 nan 8.230 nan 0.000 0.520 81 S N 1.804 117.350 115.700 -0.257 0.000 2.419 81 S HA -0.100 4.373 4.470 0.004 0.000 0.233 81 S C 1.897 176.461 174.600 -0.061 0.000 1.016 81 S CA 1.279 59.401 58.200 -0.131 0.000 0.974 81 S CB -0.447 62.708 63.200 -0.076 0.000 0.786 81 S HN 0.643 nan 8.310 nan 0.000 0.492 82 A N 1.656 124.442 122.820 -0.057 0.000 2.070 82 A HA 0.231 4.554 4.320 0.004 0.000 0.220 82 A C 2.074 179.660 177.584 0.002 0.000 1.159 82 A CA 1.014 53.041 52.037 -0.017 0.000 0.656 82 A CB -0.685 18.308 19.000 -0.012 0.000 0.800 82 A HN 0.596 nan 8.150 nan 0.000 0.453 83 L N -0.876 120.348 121.223 0.002 0.000 2.591 83 L HA 0.146 4.488 4.340 0.004 0.000 0.228 83 L C 1.063 177.982 176.870 0.081 0.000 1.133 83 L CA 0.083 54.953 54.840 0.050 0.000 0.880 83 L CB -0.082 42.031 42.059 0.091 0.000 1.033 83 L HN 0.301 nan 8.230 nan 0.000 0.450 84 L N -1.332 119.931 121.223 0.067 0.000 2.769 84 L HA 0.181 4.523 4.340 0.004 0.000 0.240 84 L C 1.127 178.040 176.870 0.072 0.000 1.163 84 L CA -0.131 54.764 54.840 0.092 0.000 0.962 84 L CB 0.318 42.438 42.059 0.102 0.000 1.258 84 L HN 0.092 nan 8.230 nan 0.000 0.513 85 S N -1.000 114.735 115.700 0.058 0.000 2.603 85 S HA 0.135 4.608 4.470 0.004 0.000 0.268 85 S C 1.390 176.034 174.600 0.074 0.000 1.317 85 S CA -0.360 57.872 58.200 0.053 0.000 1.012 85 S CB 1.514 64.738 63.200 0.040 0.000 0.926 85 S HN 0.189 nan 8.310 nan 0.000 0.539 86 S N 1.289 117.025 115.700 0.060 0.000 2.453 86 S HA -0.016 4.457 4.470 0.004 0.000 0.231 86 S C 0.319 174.988 174.600 0.116 0.000 1.005 86 S CA 0.598 58.836 58.200 0.064 0.000 0.949 86 S CB -0.349 62.849 63.200 -0.003 0.000 0.774 86 S HN 0.844 nan 8.310 nan 0.000 0.510 87 D N 1.553 122.006 120.400 0.089 0.000 2.316 87 D HA 0.131 4.773 4.640 0.004 0.000 0.245 87 D C 0.985 177.319 176.300 0.058 0.000 1.171 87 D CA -0.489 53.569 54.000 0.096 0.000 0.856 87 D CB 0.417 41.260 40.800 0.072 0.000 1.090 87 D HN 0.317 nan 8.370 nan 0.000 0.476 88 I N 0.797 121.363 120.570 -0.007 0.000 3.564 88 I HA 0.006 4.178 4.170 0.004 0.000 0.294 88 I C 1.085 177.059 176.117 -0.238 0.000 1.289 88 I CA -0.184 61.013 61.300 -0.171 0.000 1.325 88 I CB -0.323 37.455 38.000 -0.370 0.000 1.039 88 I HN 0.155 nan 8.210 nan 0.000 0.474 89 T N 2.056 116.569 114.554 -0.069 0.000 2.624 89 T HA -0.253 4.099 4.350 0.004 0.000 0.268 89 T C 2.164 176.856 174.700 -0.014 0.000 1.041 89 T CA 2.267 64.400 62.100 0.055 0.000 1.159 89 T CB -0.333 68.624 68.868 0.150 0.000 0.863 89 T HN 0.652 nan 8.240 nan 0.000 0.434 90 A N 1.088 123.902 122.820 -0.011 0.000 1.902 90 A HA -0.099 4.224 4.320 0.004 0.000 0.217 90 A C 2.641 180.206 177.584 -0.031 0.000 1.181 90 A CA 2.039 54.070 52.037 -0.010 0.000 0.623 90 A CB -0.878 18.125 19.000 0.005 0.000 0.818 90 A HN 0.444 nan 8.150 nan 0.000 0.443 91 S N -0.598 115.072 115.700 -0.050 0.000 2.368 91 S HA -0.111 4.362 4.470 0.004 0.000 0.224 91 S C 1.900 176.425 174.600 -0.124 0.000 1.029 91 S CA 1.365 59.532 58.200 -0.054 0.000 0.988 91 S CB -0.381 62.786 63.200 -0.055 0.000 0.838 91 S HN 0.345 nan 8.310 nan 0.000 0.462 92 V N 2.873 122.662 119.914 -0.208 0.000 2.307 92 V HA -0.158 3.965 4.120 0.004 0.000 0.245 92 V C 2.111 178.054 176.094 -0.252 0.000 1.045 92 V CA 1.553 63.671 62.300 -0.304 0.000 1.024 92 V CB -0.783 30.838 31.823 -0.336 0.000 0.651 92 V HN 0.408 nan 8.190 nan 0.000 0.449 93 N N -0.533 118.079 118.700 -0.147 0.000 2.104 93 N HA -0.188 4.554 4.740 0.004 0.000 0.190 93 N C 1.843 177.292 175.510 -0.102 0.000 1.024 93 N CA 1.795 54.776 53.050 -0.115 0.000 0.853 93 N CB -0.869 37.589 38.487 -0.047 0.000 1.008 93 N HN 0.574 nan 8.380 nan 0.000 0.424 94 c N 0.773 119.330 118.600 -0.072 0.000 2.466 94 c HA 0.206 4.779 4.570 0.004 0.000 0.278 94 c C 2.742 176.760 174.090 -0.120 0.000 1.288 94 c CA 0.869 57.165 56.329 -0.055 0.000 1.722 94 c CB -1.216 41.295 42.510 0.003 0.000 2.017 94 c HN 0.461 nan 8.230 nan 0.000 0.488 95 A N 0.399 123.173 122.820 -0.077 0.000 1.940 95 A HA -0.209 4.114 4.320 0.004 0.000 0.219 95 A C 2.202 179.762 177.584 -0.040 0.000 1.176 95 A CA 1.912 53.991 52.037 0.070 0.000 0.631 95 A CB -0.599 18.387 19.000 -0.022 0.000 0.814 95 A HN 0.771 nan 8.150 nan 0.000 0.446 96 K N -0.555 119.686 120.400 -0.266 0.000 2.097 96 K HA -0.140 4.183 4.320 0.004 0.000 0.206 96 K C 2.181 178.753 176.600 -0.047 0.000 1.049 96 K CA 1.533 57.601 56.287 -0.365 0.000 0.933 96 K CB -0.109 32.026 32.500 -0.610 0.000 0.717 96 K HN 0.534 nan 8.250 nan 0.000 0.442 97 K N 1.247 121.607 120.400 -0.067 0.000 2.057 97 K HA -0.081 4.241 4.320 0.004 0.000 0.206 97 K C 1.985 178.523 176.600 -0.103 0.000 1.050 97 K CA 0.980 57.257 56.287 -0.016 0.000 0.935 97 K CB 0.026 32.533 32.500 0.012 0.000 0.715 97 K HN 0.027 nan 8.250 nan 0.000 0.439 98 I N 0.402 120.755 120.570 -0.362 0.000 2.142 98 I HA -0.245 3.928 4.170 0.004 0.000 0.240 98 I C 2.284 178.265 176.117 -0.226 0.000 1.078 98 I CA 0.913 61.813 61.300 -0.666 0.000 1.343 98 I CB -0.235 37.100 38.000 -1.109 0.000 1.046 98 I HN 0.040 nan 8.210 nan 0.000 0.405 99 V N -0.044 119.896 119.914 0.043 0.000 2.913 99 V HA -0.195 3.927 4.120 0.004 0.000 0.260 99 V C 2.330 178.557 176.094 0.221 0.000 1.098 99 V CA 1.831 64.256 62.300 0.208 0.000 1.121 99 V CB -0.119 31.985 31.823 0.469 0.000 0.714 99 V HN 0.365 nan 8.190 nan 0.000 0.487 100 S N -0.422 115.401 115.700 0.205 0.000 2.474 100 S HA -0.075 4.398 4.470 0.004 0.000 0.235 100 S C 0.918 175.588 174.600 0.116 0.000 0.997 100 S CA 0.567 58.880 58.200 0.188 0.000 0.949 100 S CB -0.303 63.006 63.200 0.182 0.000 0.766 100 S HN 0.728 nan 8.310 nan 0.000 0.517 101 D N 0.211 120.663 120.400 0.087 0.000 2.384 101 D HA 0.249 4.892 4.640 0.004 0.000 0.244 101 D C 1.511 177.849 176.300 0.063 0.000 1.251 101 D CA 0.340 54.379 54.000 0.065 0.000 0.961 101 D CB 0.796 41.626 40.800 0.050 0.000 1.116 101 D HN 0.134 nan 8.370 nan 0.000 0.484 102 G N 0.713 109.540 108.800 0.046 0.000 2.432 102 G HA2 -0.298 3.665 3.960 0.004 0.000 0.219 102 G HA3 -0.298 3.665 3.960 0.004 0.000 0.219 102 G C 1.397 176.331 174.900 0.058 0.000 1.135 102 G CA 0.517 45.646 45.100 0.048 0.000 0.767 102 G HN 0.496 nan 8.290 nan 0.000 0.550 103 N N 0.567 119.289 118.700 0.036 0.000 2.512 103 N HA 0.133 4.875 4.740 0.004 0.000 0.183 103 N C 1.714 177.262 175.510 0.062 0.000 1.073 103 N CA 1.235 54.306 53.050 0.036 0.000 0.911 103 N CB -0.179 38.299 38.487 -0.015 0.000 0.964 103 N HN 0.449 nan 8.380 nan 0.000 0.447 104 G N 0.873 109.721 108.800 0.080 0.000 2.596 104 G HA2 -0.381 3.581 3.960 0.004 0.000 0.295 104 G HA3 -0.381 3.581 3.960 0.004 0.000 0.295 104 G C 0.785 175.611 174.900 -0.123 0.000 1.240 104 G CA 0.520 45.691 45.100 0.118 0.000 0.985 104 G HN 0.317 nan 8.290 nan 0.000 0.555 105 M N 1.658 120.933 119.600 -0.541 0.000 2.659 105 M HA 0.042 4.525 4.480 0.004 0.000 0.243 105 M C 1.977 178.054 176.300 -0.371 0.000 1.111 105 M CA 0.450 55.248 55.300 -0.837 0.000 1.070 105 M CB -0.329 30.809 32.600 -2.436 0.000 1.525 105 M HN 0.453 nan 8.290 nan 0.000 0.517 106 N N 1.037 119.719 118.700 -0.030 0.000 2.519 106 N HA -0.088 4.655 4.740 0.004 0.000 0.186 106 N C 1.611 177.155 175.510 0.057 0.000 1.062 106 N CA 1.064 54.243 53.050 0.214 0.000 0.910 106 N CB -0.016 38.577 38.487 0.177 0.000 0.958 106 N HN 0.370 nan 8.380 nan 0.000 0.445 107 A N 0.337 123.062 122.820 -0.158 0.000 2.019 107 A HA -0.110 4.212 4.320 0.004 0.000 0.219 107 A C 0.731 178.078 177.584 -0.396 0.000 1.164 107 A CA 0.535 52.339 52.037 -0.389 0.000 0.644 107 A CB -0.256 18.262 19.000 -0.804 0.000 0.805 107 A HN 0.289 nan 8.150 nan 0.000 0.449 108 W N 0.575 121.844 121.300 -0.050 0.000 2.357 108 W HA 0.368 5.030 4.660 0.003 0.000 0.317 108 W C 0.613 177.210 176.519 0.131 0.000 1.101 108 W CA -0.726 56.630 57.345 0.017 0.000 1.380 108 W CB 0.803 30.227 29.460 -0.061 0.000 1.266 108 W HN 0.023 nan 8.180 nan 0.000 0.419 109 V N 3.619 123.659 119.914 0.210 0.000 2.427 109 V HA -0.303 3.820 4.120 0.004 0.000 0.248 109 V C 2.260 178.434 176.094 0.134 0.000 1.051 109 V CA 2.460 64.849 62.300 0.148 0.000 1.048 109 V CB -0.968 30.904 31.823 0.083 0.000 0.666 109 V HN 0.659 nan 8.190 nan 0.000 0.456 110 A N -0.768 122.152 122.820 0.166 0.000 1.930 110 A HA -0.250 4.072 4.320 0.004 0.000 0.217 110 A C 1.951 179.577 177.584 0.071 0.000 1.175 110 A CA 1.680 53.781 52.037 0.105 0.000 0.627 110 A CB -0.840 18.256 19.000 0.159 0.000 0.815 110 A HN 0.743 nan 8.150 nan 0.000 0.443 111 W N 0.722 122.027 121.300 0.008 0.000 2.358 111 W HA -0.180 4.484 4.660 0.007 0.000 0.303 111 W C 2.336 178.804 176.519 -0.085 0.000 1.208 111 W CA 1.982 59.287 57.345 -0.068 0.000 1.274 111 W CB -0.207 29.203 29.460 -0.083 0.000 1.138 111 W HN 0.280 nan 8.180 nan 0.000 0.515 112 R N 0.235 120.769 120.500 0.057 0.000 2.091 112 R HA -0.201 4.141 4.340 0.004 0.000 0.238 112 R C 1.638 177.744 176.300 -0.323 0.000 1.136 112 R CA 2.201 58.178 56.100 -0.204 0.000 0.959 112 R CB -0.648 29.705 30.300 0.089 0.000 0.856 112 R HN 0.304 nan 8.270 nan 0.000 0.437 113 N N -0.879 117.691 118.700 -0.218 0.000 2.424 113 N HA 0.009 4.752 4.740 0.004 0.000 0.178 113 N C 1.185 176.492 175.510 -0.337 0.000 1.060 113 N CA 0.335 53.247 53.050 -0.229 0.000 0.901 113 N CB 0.406 38.809 38.487 -0.141 0.000 0.979 113 N HN 0.049 nan 8.380 nan 0.000 0.451 114 R N -1.077 119.138 120.500 -0.476 0.000 2.369 114 R HA 0.321 4.664 4.340 0.004 0.000 0.210 114 R C 0.917 176.832 176.300 -0.641 0.000 0.881 114 R CA 0.365 56.036 56.100 -0.714 0.000 1.031 114 R CB -0.060 29.419 30.300 -1.368 0.000 1.184 114 R HN 0.257 nan 8.270 nan 0.000 0.581 115 c N 0.457 118.670 118.600 -0.645 0.000 2.478 115 c HA 0.257 4.830 4.570 0.004 0.000 0.397 115 c C 1.198 174.874 174.090 -0.689 0.000 1.360 115 c CA -0.580 55.399 56.329 -0.583 0.000 2.191 115 c CB 0.263 42.410 42.510 -0.605 0.000 2.654 115 c HN 0.244 nan 8.230 nan 0.000 0.548 116 K N 1.304 120.970 120.400 -1.224 0.000 2.504 116 K HA 0.262 4.585 4.320 0.004 0.000 0.278 116 K C 1.186 177.541 176.600 -0.409 0.000 1.025 116 K CA 1.314 57.001 56.287 -1.001 0.000 1.093 116 K CB -0.204 31.586 32.500 -1.182 0.000 0.873 116 K HN 0.681 nan 8.250 nan 0.000 0.483 117 G N 2.434 111.117 108.800 -0.194 0.000 2.184 117 G HA2 -0.319 3.644 3.960 0.004 0.000 0.264 117 G HA3 -0.319 3.644 3.960 0.004 0.000 0.264 117 G C 0.233 175.093 174.900 -0.068 0.000 0.975 117 G CA 0.793 45.835 45.100 -0.097 0.000 0.642 117 G HN 0.878 nan 8.290 nan 0.000 0.536 118 T N -2.313 112.196 114.554 -0.075 0.000 2.884 118 T HA 0.533 4.886 4.350 0.004 0.000 0.277 118 T C 0.088 174.818 174.700 0.049 0.000 0.976 118 T CA 0.303 62.394 62.100 -0.015 0.000 0.956 118 T CB 1.805 70.666 68.868 -0.011 0.000 1.113 118 T HN 0.079 nan 8.240 nan 0.000 0.554 119 D N 1.107 121.549 120.400 0.071 0.000 2.600 119 D HA 0.082 4.725 4.640 0.004 0.000 0.226 119 D C 1.610 178.010 176.300 0.168 0.000 1.119 119 D CA -0.294 53.758 54.000 0.087 0.000 1.051 119 D CB -0.583 40.247 40.800 0.049 0.000 1.106 119 D HN 0.518 nan 8.370 nan 0.000 0.491 120 V N 0.884 120.927 119.914 0.215 0.000 2.759 120 V HA -0.194 3.928 4.120 0.004 0.000 0.256 120 V C 2.010 178.309 176.094 0.343 0.000 1.080 120 V CA 1.267 63.786 62.300 0.365 0.000 1.101 120 V CB -0.770 31.223 31.823 0.283 0.000 0.698 120 V HN 0.420 nan 8.190 nan 0.000 0.477 121 Q N 0.553 120.474 119.800 0.202 0.000 2.291 121 Q HA -0.115 4.227 4.340 0.004 0.000 0.206 121 Q C 2.272 178.345 176.000 0.122 0.000 0.976 121 Q CA 1.493 57.391 55.803 0.158 0.000 0.875 121 Q CB -0.322 28.477 28.738 0.101 0.000 0.927 121 Q HN 0.784 nan 8.270 nan 0.000 0.450 122 A N -0.106 122.754 122.820 0.065 0.000 1.986 122 A HA -0.198 4.124 4.320 0.004 0.000 0.220 122 A C 1.294 178.790 177.584 -0.147 0.000 1.171 122 A CA 1.226 53.212 52.037 -0.085 0.000 0.640 122 A CB -1.076 17.804 19.000 -0.201 0.000 0.811 122 A HN 0.638 nan 8.150 nan 0.000 0.451 123 W N 0.028 121.383 121.300 0.092 0.000 2.611 123 W HA 0.056 4.717 4.660 0.001 0.000 0.251 123 W C 1.625 178.196 176.519 0.086 0.000 1.265 123 W CA 0.988 58.398 57.345 0.109 0.000 1.295 123 W CB -0.189 29.359 29.460 0.146 0.000 1.129 123 W HN 0.554 nan 8.180 nan 0.000 0.630 124 I N -2.844 117.850 120.570 0.206 0.000 4.154 124 I HA 0.343 4.516 4.170 0.004 0.000 0.334 124 I C 0.703 176.864 176.117 0.072 0.000 1.371 124 I CA -0.521 60.863 61.300 0.140 0.000 1.110 124 I CB -0.198 37.886 38.000 0.139 0.000 1.085 124 I HN -0.358 nan 8.210 nan 0.000 0.398 125 R N 2.023 122.546 120.500 0.038 0.000 2.543 125 R HA 0.419 4.762 4.340 0.004 0.000 0.277 125 R C 1.144 177.445 176.300 0.002 0.000 1.074 125 R CA 0.834 56.941 56.100 0.011 0.000 1.076 125 R CB 0.702 30.994 30.300 -0.014 0.000 0.993 125 R HN 0.496 nan 8.270 nan 0.000 0.459 126 G N 1.184 109.986 108.800 0.004 0.000 2.176 126 G HA2 -0.282 3.680 3.960 0.004 0.000 0.253 126 G HA3 -0.282 3.680 3.960 0.004 0.000 0.253 126 G C 0.034 174.939 174.900 0.010 0.000 0.979 126 G CA -0.109 44.992 45.100 0.001 0.000 0.641 126 G HN 0.619 nan 8.290 nan 0.000 0.530 127 c N 0.736 119.347 118.600 0.018 0.000 2.365 127 c HA 0.872 5.445 4.570 0.004 0.000 0.351 127 c C 1.043 175.145 174.090 0.020 0.000 1.240 127 c CA 0.116 56.458 56.329 0.021 0.000 2.062 127 c CB 0.589 43.118 42.510 0.032 0.000 2.387 127 c HN 0.967 nan 8.230 nan 0.000 0.537 128 R N 3.037 123.547 120.500 0.016 0.000 2.220 128 R HA 0.701 5.043 4.340 0.004 0.000 0.340 128 R C -0.867 175.444 176.300 0.018 0.000 1.076 128 R CA 0.119 56.228 56.100 0.015 0.000 0.920 128 R CB -0.398 29.909 30.300 0.011 0.000 1.062 128 R HN 0.820 nan 8.270 nan 0.000 0.469 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.343 4.340 0.004 0.000 0.249 129 L CA 0.000 54.853 54.840 0.022 0.000 0.813 129 L CB 0.000 42.077 42.059 0.030 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502