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 3cf5_1_P DATA FIRST_RESID 8 DATA SEQUENCE FRNKKQRKQQ VKLRKPGFAV AKYVRMSPRK VRLVVDVIRG KSVQDAEDLL DATA SEQUENCE RFIPRSASEP VAKVLNSAKA NALHNDEMLE DRLFVKEAYV DAGPTLKRLI DATA SEQUENCE PRARGSANII KKRTSHITII VAEKGNK 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.798 175.800 -0.003 0.000 0.967 8 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 8 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 9 R N 0.657 121.074 120.500 -0.139 0.000 1.206 9 R HA -0.085 4.255 4.340 -0.000 0.000 0.007 9 R C -1.604 174.341 176.300 -0.592 0.000 0.961 9 R CA 1.111 57.067 56.100 -0.241 0.000 1.984 9 R CB -1.987 28.187 30.300 -0.210 0.000 0.125 9 R HN 1.291 nan 8.270 nan 0.000 0.732 10 N N 0.788 119.006 118.700 -0.803 0.000 5.698 10 N HA 0.071 4.811 4.740 -0.000 0.000 0.140 10 N C 0.012 175.271 175.510 -0.419 0.000 1.032 10 N CA 0.647 53.283 53.050 -0.691 0.000 1.114 10 N CB 0.670 38.988 38.487 -0.282 0.000 1.506 10 N HN 0.442 nan 8.380 nan 0.000 1.091 11 K N 1.484 121.652 120.400 -0.388 0.000 2.389 11 K HA -0.439 3.881 4.320 -0.000 0.000 0.213 11 K C 1.272 177.778 176.600 -0.156 0.000 0.693 11 K CA 2.756 58.923 56.287 -0.199 0.000 1.077 11 K CB -0.926 31.507 32.500 -0.111 0.000 0.677 11 K HN 0.746 nan 8.250 nan 0.000 0.793 12 K N 0.665 120.996 120.400 -0.115 0.000 2.128 12 K HA -0.369 3.951 4.320 -0.000 0.000 0.220 12 K C 2.233 178.779 176.600 -0.090 0.000 1.049 12 K CA 2.524 58.760 56.287 -0.086 0.000 0.948 12 K CB -0.164 32.291 32.500 -0.074 0.000 0.742 12 K HN 0.342 nan 8.250 nan 0.000 0.465 13 Q N -0.208 119.520 119.800 -0.120 0.000 2.079 13 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 13 Q C 2.302 178.242 176.000 -0.100 0.000 0.974 13 Q CA 1.149 56.889 55.803 -0.106 0.000 0.840 13 Q CB -0.213 28.449 28.738 -0.127 0.000 0.898 13 Q HN 0.404 nan 8.270 nan 0.000 0.430 14 R N 1.259 121.679 120.500 -0.133 0.000 2.080 14 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 14 R C 2.087 178.350 176.300 -0.062 0.000 1.137 14 R CA 1.508 57.550 56.100 -0.098 0.000 0.943 14 R CB 0.014 30.247 30.300 -0.111 0.000 0.846 14 R HN 0.126 nan 8.270 nan 0.000 0.431 15 K N 0.150 120.513 120.400 -0.063 0.000 2.293 15 K HA -0.244 4.076 4.320 -0.000 0.000 0.204 15 K C 2.057 178.635 176.600 -0.037 0.000 1.045 15 K CA 2.059 58.319 56.287 -0.045 0.000 0.933 15 K CB -0.044 32.430 32.500 -0.044 0.000 0.736 15 K HN 0.566 nan 8.250 nan 0.000 0.463 16 Q N 0.048 119.825 119.800 -0.040 0.000 2.390 16 Q HA -0.077 4.263 4.340 -0.000 0.000 0.216 16 Q C 1.829 177.813 176.000 -0.027 0.000 0.916 16 Q CA 0.196 55.980 55.803 -0.031 0.000 0.911 16 Q CB -0.195 28.524 28.738 -0.031 0.000 1.035 16 Q HN 0.377 nan 8.270 nan 0.000 0.541 17 Q N 0.802 120.583 119.800 -0.031 0.000 2.364 17 Q HA 0.066 4.406 4.340 -0.000 0.000 0.207 17 Q C 0.233 176.223 176.000 -0.017 0.000 0.970 17 Q CA 0.630 56.419 55.803 -0.023 0.000 0.888 17 Q CB 0.232 28.955 28.738 -0.024 0.000 0.951 17 Q HN 0.108 nan 8.270 nan 0.000 0.469 18 V N 0.140 120.042 119.914 -0.020 0.000 3.102 18 V HA 0.227 4.347 4.120 -0.000 0.000 0.312 18 V C 0.090 176.174 176.094 -0.018 0.000 1.135 18 V CA -0.858 61.432 62.300 -0.016 0.000 1.022 18 V CB 2.039 33.854 31.823 -0.014 0.000 1.056 18 V HN 0.100 nan 8.190 nan 0.000 0.436 19 K N 0.888 121.278 120.400 -0.016 0.000 2.436 19 K HA 0.389 4.709 4.320 -0.000 0.000 0.198 19 K C -0.670 175.916 176.600 -0.024 0.000 1.174 19 K CA -0.078 56.199 56.287 -0.018 0.000 0.951 19 K CB 0.469 32.961 32.500 -0.013 0.000 1.040 19 K HN 0.387 nan 8.250 nan 0.000 0.536 20 L N 1.714 122.921 121.223 -0.026 0.000 2.431 20 L HA -0.152 4.188 4.340 -0.000 0.000 0.621 20 L C -1.350 175.492 176.870 -0.047 0.000 1.001 20 L CA 0.940 55.758 54.840 -0.037 0.000 1.325 20 L CB -0.536 41.496 42.059 -0.044 0.000 1.972 20 L HN 0.246 nan 8.230 nan 0.000 0.953 21 R N 3.768 124.241 120.500 -0.045 0.000 2.787 21 R HA 0.714 5.054 4.340 -0.000 0.000 0.271 21 R C -0.476 175.780 176.300 -0.074 0.000 0.993 21 R CA -1.061 55.010 56.100 -0.047 0.000 0.993 21 R CB 1.762 32.050 30.300 -0.020 0.000 1.155 21 R HN 0.365 nan 8.270 nan 0.000 0.486 22 K N 2.342 122.692 120.400 -0.083 0.000 2.530 22 K HA 0.306 4.626 4.320 -0.000 0.000 0.230 22 K C -2.565 174.038 176.600 0.004 0.000 1.002 22 K CA -1.729 54.486 56.287 -0.119 0.000 1.014 22 K CB 1.658 33.965 32.500 -0.322 0.000 1.286 22 K HN 0.199 nan 8.250 nan 0.000 0.480 23 P HA 0.102 nan 4.420 nan 0.000 0.281 23 P C 0.532 177.869 177.300 0.061 0.000 1.286 23 P CA 0.164 63.287 63.100 0.039 0.000 0.772 23 P CB 0.976 32.689 31.700 0.022 0.000 0.862 24 G N 2.665 111.508 108.800 0.072 0.000 2.160 24 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 24 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 24 G C -0.356 174.598 174.900 0.090 0.000 1.022 24 G CA -0.394 44.737 45.100 0.052 0.000 0.741 24 G HN 0.541 nan 8.290 nan 0.000 0.508 25 F N 0.848 120.765 119.950 -0.055 0.000 2.467 25 F HA 0.771 5.298 4.527 -0.000 0.000 0.336 25 F C -0.003 175.755 175.800 -0.069 0.000 1.123 25 F CA -0.155 57.803 58.000 -0.070 0.000 0.964 25 F CB 1.578 40.545 39.000 -0.054 0.000 1.136 25 F HN 0.552 nan 8.300 nan 0.000 0.447 26 A N 4.759 127.115 122.820 -0.773 0.000 2.527 26 A HA 0.869 5.189 4.320 -0.000 0.000 0.293 26 A C -1.813 175.212 177.584 -0.931 0.000 1.117 26 A CA -0.585 51.059 52.037 -0.655 0.000 0.723 26 A CB 1.894 20.714 19.000 -0.300 0.000 1.313 26 A HN 1.464 nan 8.150 nan 0.000 0.411 27 V N -0.196 119.379 119.914 -0.566 0.000 2.882 27 V HA 0.699 4.819 4.120 -0.000 0.000 0.295 27 V C -0.833 175.126 176.094 -0.224 0.000 1.273 27 V CA 0.178 62.222 62.300 -0.426 0.000 0.949 27 V CB 1.525 33.092 31.823 -0.428 0.000 1.071 27 V HN 2.153 nan 8.190 nan 0.000 0.432 28 A N 6.105 128.830 122.820 -0.158 0.000 2.260 28 A HA 0.738 5.058 4.320 -0.000 0.000 0.312 28 A C -0.182 177.378 177.584 -0.040 0.000 1.321 28 A CA -0.476 51.514 52.037 -0.080 0.000 0.928 28 A CB 0.458 19.427 19.000 -0.051 0.000 1.158 28 A HN 0.839 nan 8.150 nan 0.000 0.542 29 K N 1.578 121.929 120.400 -0.082 0.000 2.159 29 K HA 0.472 4.792 4.320 -0.000 0.000 0.266 29 K C -1.046 175.594 176.600 0.067 0.000 0.975 29 K CA -0.568 55.625 56.287 -0.156 0.000 0.865 29 K CB 0.706 32.770 32.500 -0.726 0.000 1.087 29 K HN 0.611 nan 8.250 nan 0.000 0.446 30 Y N -1.127 119.439 120.300 0.443 0.000 4.272 30 Y HA -0.220 4.330 4.550 -0.000 0.000 0.232 30 Y C -0.268 175.672 175.900 0.066 0.000 1.149 30 Y CA -0.220 57.981 58.100 0.168 0.000 1.961 30 Y CB -2.525 36.021 38.460 0.143 0.000 1.611 30 Y HN 0.229 nan 8.280 nan 0.000 0.682 31 V N 2.048 122.059 119.914 0.160 0.000 2.446 31 V HA 0.027 4.147 4.120 -0.000 0.000 0.276 31 V C 1.462 177.589 176.094 0.055 0.000 1.030 31 V CA -0.573 61.778 62.300 0.085 0.000 1.033 31 V CB 0.905 32.756 31.823 0.046 0.000 0.993 31 V HN 0.191 nan 8.190 nan 0.000 0.477 32 R N 6.131 126.660 120.500 0.048 0.000 3.853 32 R HA 0.151 4.491 4.340 -0.000 0.000 0.169 32 R C -0.422 175.886 176.300 0.014 0.000 1.823 32 R CA 0.589 56.706 56.100 0.028 0.000 1.283 32 R CB -0.678 29.635 30.300 0.021 0.000 1.323 32 R HN 0.655 nan 8.270 nan 0.000 0.741 33 M N -0.732 118.873 119.600 0.008 0.000 2.465 33 M HA 0.070 4.550 4.480 -0.000 0.000 0.284 33 M C -0.226 176.072 176.300 -0.004 0.000 1.212 33 M CA -0.664 54.637 55.300 0.002 0.000 0.910 33 M CB 2.378 34.980 32.600 0.003 0.000 1.725 33 M HN -0.031 nan 8.290 nan 0.000 0.477 34 S N 2.268 117.966 115.700 -0.003 0.000 2.481 34 S HA 0.188 4.658 4.470 -0.000 0.000 0.282 34 S C -1.862 172.736 174.600 -0.004 0.000 1.243 34 S CA -1.002 57.195 58.200 -0.005 0.000 1.078 34 S CB 0.462 63.660 63.200 -0.002 0.000 0.916 34 S HN 0.371 nan 8.310 nan 0.000 0.495 35 P HA -0.248 nan 4.420 nan 0.000 0.218 35 P C 1.624 178.928 177.300 0.006 0.000 1.165 35 P CA 1.463 64.562 63.100 -0.001 0.000 0.922 35 P CB -0.002 31.696 31.700 -0.005 0.000 0.794 36 R N 0.053 120.556 120.500 0.005 0.000 2.134 36 R HA -0.251 4.089 4.340 -0.000 0.000 0.248 36 R C 2.330 178.635 176.300 0.008 0.000 1.143 36 R CA 2.190 58.294 56.100 0.008 0.000 0.957 36 R CB -0.569 29.733 30.300 0.005 0.000 0.867 36 R HN 0.085 nan 8.270 nan 0.000 0.441 37 K N 0.305 120.709 120.400 0.006 0.000 2.209 37 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 37 K C 1.694 178.299 176.600 0.007 0.000 1.048 37 K CA 1.469 57.760 56.287 0.006 0.000 0.940 37 K CB 0.157 32.659 32.500 0.004 0.000 0.729 37 K HN 0.166 nan 8.250 nan 0.000 0.451 38 V N 0.866 120.784 119.914 0.007 0.000 2.446 38 V HA -0.096 4.024 4.120 -0.000 0.000 0.244 38 V C 2.218 178.319 176.094 0.012 0.000 1.039 38 V CA 1.160 63.464 62.300 0.007 0.000 1.045 38 V CB -0.422 31.404 31.823 0.005 0.000 0.681 38 V HN 0.214 nan 8.190 nan 0.000 0.459 39 R N 0.344 120.854 120.500 0.018 0.000 2.133 39 R HA -0.180 4.160 4.340 -0.000 0.000 0.247 39 R C 2.107 178.420 176.300 0.021 0.000 1.151 39 R CA 1.526 57.642 56.100 0.026 0.000 0.971 39 R CB -1.007 29.312 30.300 0.030 0.000 0.866 39 R HN 0.420 nan 8.270 nan 0.000 0.447 40 L N -0.504 120.729 121.223 0.017 0.000 1.990 40 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 40 L C 2.156 179.035 176.870 0.016 0.000 1.072 40 L CA 1.559 56.408 54.840 0.016 0.000 0.755 40 L CB -0.605 41.462 42.059 0.013 0.000 0.889 40 L HN 0.072 nan 8.230 nan 0.000 0.432 41 V N -0.984 118.938 119.914 0.013 0.000 2.244 41 V HA -0.237 3.883 4.120 -0.000 0.000 0.244 41 V C 2.363 178.463 176.094 0.010 0.000 1.042 41 V CA 1.562 63.869 62.300 0.012 0.000 1.006 41 V CB -0.396 31.431 31.823 0.007 0.000 0.641 41 V HN 0.203 nan 8.190 nan 0.000 0.446 42 V N 0.423 120.340 119.914 0.005 0.000 2.546 42 V HA -0.301 3.819 4.120 -0.000 0.000 0.254 42 V C 2.259 178.359 176.094 0.011 0.000 1.076 42 V CA 2.136 64.436 62.300 -0.000 0.000 1.087 42 V CB -0.843 30.979 31.823 -0.001 0.000 0.674 42 V HN 0.554 nan 8.190 nan 0.000 0.470 43 D N 0.277 120.688 120.400 0.018 0.000 2.144 43 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 43 D C 2.111 178.425 176.300 0.023 0.000 0.984 43 D CA 1.730 55.744 54.000 0.024 0.000 0.834 43 D CB -0.193 40.622 40.800 0.024 0.000 0.955 43 D HN 0.516 nan 8.370 nan 0.000 0.465 44 V N -1.262 118.664 119.914 0.021 0.000 3.041 44 V HA 0.017 4.137 4.120 -0.000 0.000 0.260 44 V C 2.050 178.158 176.094 0.025 0.000 1.105 44 V CA 0.816 63.130 62.300 0.023 0.000 1.125 44 V CB -0.406 31.432 31.823 0.024 0.000 0.730 44 V HN 0.129 nan 8.190 nan 0.000 0.479 45 I N -0.192 120.390 120.570 0.019 0.000 3.603 45 I HA 0.164 4.334 4.170 -0.000 0.000 0.297 45 I C 1.456 177.584 176.117 0.017 0.000 1.269 45 I CA -0.203 61.108 61.300 0.017 0.000 1.361 45 I CB 0.074 38.077 38.000 0.005 0.000 1.063 45 I HN 0.241 nan 8.210 nan 0.000 0.448 46 R N 1.780 122.291 120.500 0.017 0.000 2.473 46 R HA 0.122 4.462 4.340 -0.000 0.000 0.315 46 R C 0.734 177.061 176.300 0.044 0.000 0.972 46 R CA 1.093 57.205 56.100 0.020 0.000 1.047 46 R CB -0.250 30.068 30.300 0.030 0.000 0.932 46 R HN 0.370 nan 8.270 nan 0.000 0.411 47 G N 3.857 112.687 108.800 0.050 0.000 2.165 47 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.226 47 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.226 47 G C -0.695 174.321 174.900 0.193 0.000 1.035 47 G CA 0.370 45.545 45.100 0.126 0.000 0.744 47 G HN 0.698 nan 8.290 nan 0.000 0.501 48 K N -1.493 119.008 120.400 0.169 0.000 2.522 48 K HA 0.733 5.053 4.320 -0.000 0.000 0.275 48 K C 0.179 176.883 176.600 0.174 0.000 1.006 48 K CA -0.336 56.052 56.287 0.167 0.000 0.890 48 K CB 0.921 33.475 32.500 0.090 0.000 1.475 48 K HN 0.829 nan 8.250 nan 0.000 0.441 49 S N 0.506 116.286 115.700 0.134 0.000 3.074 49 S HA -0.089 4.381 4.470 -0.000 0.000 0.359 49 S C 1.085 175.742 174.600 0.095 0.000 1.207 49 S CA -0.157 58.111 58.200 0.112 0.000 1.061 49 S CB 0.013 63.247 63.200 0.057 0.000 0.769 49 S HN 0.531 nan 8.310 nan 0.000 0.512 50 V N 5.152 125.127 119.914 0.101 0.000 2.982 50 V HA -0.171 3.949 4.120 -0.000 0.000 0.265 50 V C 2.188 178.309 176.094 0.046 0.000 1.122 50 V CA 2.349 64.685 62.300 0.059 0.000 1.143 50 V CB -0.729 31.122 31.823 0.047 0.000 0.726 50 V HN 0.998 nan 8.190 nan 0.000 0.507 51 Q N -0.567 119.262 119.800 0.049 0.000 1.965 51 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 51 Q C 2.013 178.039 176.000 0.042 0.000 0.981 51 Q CA 1.975 57.802 55.803 0.040 0.000 0.834 51 Q CB -0.234 28.526 28.738 0.035 0.000 0.900 51 Q HN 0.603 nan 8.270 nan 0.000 0.426 52 D N 0.822 121.247 120.400 0.042 0.000 2.149 52 D HA -0.221 4.419 4.640 -0.000 0.000 0.194 52 D C 1.665 177.992 176.300 0.046 0.000 1.001 52 D CA 1.438 55.462 54.000 0.041 0.000 0.849 52 D CB -0.443 40.379 40.800 0.037 0.000 0.939 52 D HN 0.314 nan 8.370 nan 0.000 0.449 53 A N 1.278 124.124 122.820 0.042 0.000 1.852 53 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 53 A C 2.061 179.669 177.584 0.039 0.000 1.215 53 A CA 2.284 54.341 52.037 0.034 0.000 0.641 53 A CB -0.989 18.023 19.000 0.021 0.000 0.838 53 A HN 0.304 nan 8.150 nan 0.000 0.450 54 E N -0.259 119.962 120.200 0.035 0.000 2.136 54 E HA -0.275 4.074 4.350 -0.000 0.000 0.202 54 E C 1.640 178.281 176.600 0.068 0.000 1.019 54 E CA 1.500 57.922 56.400 0.037 0.000 0.819 54 E CB -0.422 29.297 29.700 0.033 0.000 0.739 54 E HN 0.648 nan 8.360 nan 0.000 0.458 55 D N 0.777 121.229 120.400 0.087 0.000 2.075 55 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 55 D C 2.233 178.655 176.300 0.205 0.000 0.985 55 D CA 0.760 54.846 54.000 0.144 0.000 0.834 55 D CB -0.586 40.269 40.800 0.091 0.000 0.987 55 D HN 0.116 nan 8.370 nan 0.000 0.452 56 L N 0.659 121.959 121.223 0.127 0.000 1.951 56 L HA -0.225 4.115 4.340 -0.000 0.000 0.222 56 L C 2.759 179.719 176.870 0.151 0.000 1.078 56 L CA 1.065 55.982 54.840 0.128 0.000 0.778 56 L CB -0.773 41.328 42.059 0.070 0.000 0.893 56 L HN 0.060 nan 8.230 nan 0.000 0.436 57 L N -0.621 120.654 121.223 0.086 0.000 2.058 57 L HA -0.381 3.959 4.340 -0.000 0.000 0.226 57 L C 2.833 179.727 176.870 0.039 0.000 1.089 57 L CA 1.790 56.660 54.840 0.050 0.000 0.799 57 L CB -0.725 41.346 42.059 0.021 0.000 0.900 57 L HN 0.362 nan 8.230 nan 0.000 0.442 58 R N -0.683 119.843 120.500 0.043 0.000 2.154 58 R HA -0.208 4.132 4.340 -0.000 0.000 0.248 58 R C 1.957 178.082 176.300 -0.291 0.000 1.155 58 R CA 1.894 57.930 56.100 -0.107 0.000 0.979 58 R CB -0.086 30.159 30.300 -0.092 0.000 0.869 58 R HN 0.284 nan 8.270 nan 0.000 0.452 59 F N -0.386 119.563 119.950 -0.001 0.000 2.717 59 F HA 0.273 4.800 4.527 -0.000 0.000 0.297 59 F C 0.786 176.586 175.800 -0.000 0.000 1.113 59 F CA -0.426 57.574 58.000 -0.000 0.000 1.319 59 F CB 0.292 39.292 39.000 0.000 0.000 1.097 59 F HN -0.172 nan 8.300 nan 0.000 0.595 60 I N 3.295 123.954 120.570 0.149 0.000 2.741 60 I HA -0.064 4.106 4.170 -0.000 0.000 0.288 60 I C -1.245 174.899 176.117 0.045 0.000 1.192 60 I CA -0.916 60.436 61.300 0.086 0.000 1.426 60 I CB 0.566 38.602 38.000 0.061 0.000 1.367 60 I HN -0.062 nan 8.210 nan 0.000 0.563 61 P HA -0.057 nan 4.420 nan 0.000 0.221 61 P C 0.104 177.411 177.300 0.012 0.000 1.150 61 P CA 0.815 63.929 63.100 0.024 0.000 0.800 61 P CB 0.114 31.832 31.700 0.030 0.000 0.787 62 R N 0.273 120.781 120.500 0.014 0.000 2.590 62 R HA 0.081 4.421 4.340 -0.000 0.000 0.274 62 R C 1.506 177.807 176.300 0.002 0.000 1.061 62 R CA 0.475 56.580 56.100 0.008 0.000 1.081 62 R CB -0.343 29.962 30.300 0.010 0.000 0.984 62 R HN 0.196 nan 8.270 nan 0.000 0.448 63 S N 0.800 116.499 115.700 -0.001 0.000 2.527 63 S HA -0.043 4.427 4.470 -0.000 0.000 0.222 63 S C 1.707 176.304 174.600 -0.006 0.000 0.985 63 S CA 0.434 58.630 58.200 -0.006 0.000 0.921 63 S CB 0.099 63.295 63.200 -0.006 0.000 0.772 63 S HN 0.625 nan 8.310 nan 0.000 0.529 64 A N 1.673 124.492 122.820 -0.003 0.000 2.070 64 A HA 0.026 4.346 4.320 -0.000 0.000 0.220 64 A C 2.324 179.904 177.584 -0.007 0.000 1.159 64 A CA 1.420 53.455 52.037 -0.003 0.000 0.656 64 A CB -1.177 17.823 19.000 0.000 0.000 0.800 64 A HN 0.513 nan 8.150 nan 0.000 0.453 65 S N -0.642 115.054 115.700 -0.006 0.000 2.392 65 S HA -0.276 4.194 4.470 -0.000 0.000 0.225 65 S C 1.925 176.515 174.600 -0.017 0.000 1.041 65 S CA 1.732 59.927 58.200 -0.009 0.000 1.100 65 S CB -0.375 62.821 63.200 -0.007 0.000 1.029 65 S HN 0.760 nan 8.310 nan 0.000 0.424 66 E N 0.674 120.862 120.200 -0.020 0.000 2.103 66 E HA -0.233 4.117 4.350 -0.000 0.000 0.229 66 E C -0.778 175.808 176.600 -0.024 0.000 1.061 66 E CA 2.205 58.590 56.400 -0.024 0.000 0.916 66 E CB -1.001 28.686 29.700 -0.023 0.000 0.806 66 E HN 0.322 nan 8.360 nan 0.000 0.489 67 P HA -0.170 nan 4.420 nan 0.000 0.215 67 P C 1.408 178.688 177.300 -0.033 0.000 1.163 67 P CA 1.480 64.566 63.100 -0.023 0.000 0.894 67 P CB -0.005 31.686 31.700 -0.014 0.000 0.791 68 V N -1.041 118.855 119.914 -0.030 0.000 3.244 68 V HA -0.235 3.885 4.120 -0.000 0.000 0.273 68 V C 1.986 178.055 176.094 -0.042 0.000 1.180 68 V CA 1.882 64.158 62.300 -0.039 0.000 1.182 68 V CB -1.718 30.088 31.823 -0.028 0.000 0.796 68 V HN 0.131 nan 8.190 nan 0.000 0.543 69 A N -0.226 122.573 122.820 -0.036 0.000 1.896 69 A HA 0.021 4.341 4.320 -0.000 0.000 0.213 69 A C 2.165 179.724 177.584 -0.042 0.000 1.306 69 A CA 0.676 52.693 52.037 -0.034 0.000 0.626 69 A CB -0.340 18.643 19.000 -0.029 0.000 0.994 69 A HN 0.371 nan 8.150 nan 0.000 0.475 70 K N 0.035 120.411 120.400 -0.040 0.000 2.293 70 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 70 K C 1.713 178.278 176.600 -0.059 0.000 1.045 70 K CA 1.332 57.593 56.287 -0.043 0.000 0.933 70 K CB -0.287 32.191 32.500 -0.036 0.000 0.736 70 K HN 0.309 nan 8.250 nan 0.000 0.463 71 V N 0.854 120.724 119.914 -0.073 0.000 2.379 71 V HA -0.189 3.931 4.120 -0.000 0.000 0.243 71 V C 2.031 178.059 176.094 -0.108 0.000 1.035 71 V CA 0.964 63.199 62.300 -0.107 0.000 1.035 71 V CB -0.280 31.464 31.823 -0.132 0.000 0.673 71 V HN 0.224 nan 8.190 nan 0.000 0.457 72 L N 1.126 122.295 121.223 -0.089 0.000 1.978 72 L HA -0.261 4.079 4.340 -0.000 0.000 0.218 72 L C 2.190 179.023 176.870 -0.061 0.000 1.075 72 L CA 2.593 57.387 54.840 -0.076 0.000 0.767 72 L CB -1.098 40.930 42.059 -0.051 0.000 0.890 72 L HN 0.399 nan 8.230 nan 0.000 0.434 73 N N -1.169 117.502 118.700 -0.048 0.000 2.060 73 N HA -0.256 4.484 4.740 -0.000 0.000 0.195 73 N C 2.121 177.605 175.510 -0.043 0.000 1.028 73 N CA 1.723 54.751 53.050 -0.036 0.000 0.861 73 N CB -0.410 38.058 38.487 -0.031 0.000 1.029 73 N HN 0.516 nan 8.380 nan 0.000 0.428 74 S N -0.782 114.882 115.700 -0.059 0.000 2.356 74 S HA -0.070 4.400 4.470 -0.000 0.000 0.223 74 S C 1.955 176.516 174.600 -0.064 0.000 1.032 74 S CA 1.380 59.541 58.200 -0.065 0.000 1.005 74 S CB -0.639 62.511 63.200 -0.084 0.000 0.867 74 S HN 0.492 nan 8.310 nan 0.000 0.449 75 A N 1.518 124.285 122.820 -0.088 0.000 1.978 75 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 75 A C 2.126 179.687 177.584 -0.038 0.000 1.170 75 A CA 1.920 53.908 52.037 -0.082 0.000 0.636 75 A CB -0.621 18.307 19.000 -0.120 0.000 0.810 75 A HN 0.669 nan 8.150 nan 0.000 0.448 76 K N -0.244 120.137 120.400 -0.031 0.000 2.005 76 K HA 0.069 4.389 4.320 -0.000 0.000 0.206 76 K C 1.890 178.495 176.600 0.008 0.000 1.044 76 K CA 1.029 57.312 56.287 -0.006 0.000 0.942 76 K CB -0.392 32.106 32.500 -0.003 0.000 0.727 76 K HN 0.276 nan 8.250 nan 0.000 0.439 77 A N 1.250 124.069 122.820 -0.000 0.000 2.309 77 A HA -0.141 4.179 4.320 -0.000 0.000 0.210 77 A C 1.121 178.718 177.584 0.022 0.000 1.216 77 A CA 1.308 53.350 52.037 0.009 0.000 0.731 77 A CB -0.705 18.287 19.000 -0.015 0.000 0.762 77 A HN 0.566 nan 8.150 nan 0.000 0.497 78 N N -1.009 117.707 118.700 0.026 0.000 2.724 78 N HA 0.150 4.890 4.740 -0.000 0.000 0.226 78 N C 1.967 177.518 175.510 0.069 0.000 1.030 78 N CA 0.518 53.597 53.050 0.048 0.000 1.038 78 N CB -0.119 38.387 38.487 0.032 0.000 1.475 78 N HN 0.318 nan 8.380 nan 0.000 0.472 79 A N 1.792 124.639 122.820 0.046 0.000 2.067 79 A HA -0.186 4.134 4.320 -0.000 0.000 0.224 79 A C 1.922 179.537 177.584 0.051 0.000 1.172 79 A CA 1.392 53.455 52.037 0.043 0.000 0.662 79 A CB -0.770 18.248 19.000 0.030 0.000 0.814 79 A HN 0.197 nan 8.150 nan 0.000 0.468 80 L N -2.938 118.322 121.223 0.061 0.000 2.121 80 L HA 0.040 4.380 4.340 -0.000 0.000 0.200 80 L C 2.363 179.288 176.870 0.091 0.000 1.132 80 L CA 1.179 56.057 54.840 0.064 0.000 0.782 80 L CB -1.190 40.907 42.059 0.062 0.000 0.940 80 L HN 0.608 nan 8.230 nan 0.000 0.458 81 H N 0.785 119.859 119.070 0.008 0.000 3.135 81 H HA -0.179 4.377 4.556 -0.000 0.000 0.302 81 H C 1.932 177.266 175.328 0.009 0.000 1.003 81 H CA 2.181 58.234 56.048 0.008 0.000 1.032 81 H CB -0.028 29.738 29.762 0.006 0.000 1.595 81 H HN 0.194 nan 8.280 nan 0.000 0.878 82 N N 0.537 119.489 118.700 0.420 0.000 2.389 82 N HA -0.172 4.568 4.740 -0.000 0.000 0.194 82 N C 0.488 176.062 175.510 0.107 0.000 1.008 82 N CA 1.740 54.939 53.050 0.249 0.000 0.898 82 N CB -0.134 38.448 38.487 0.158 0.000 0.957 82 N HN 0.576 nan 8.380 nan 0.000 0.447 83 D N -0.297 120.151 120.400 0.080 0.000 2.489 83 D HA 0.034 4.674 4.640 -0.000 0.000 0.231 83 D C -0.547 175.769 176.300 0.027 0.000 1.114 83 D CA 0.019 54.047 54.000 0.047 0.000 0.842 83 D CB 0.816 41.645 40.800 0.047 0.000 1.133 83 D HN 0.203 nan 8.370 nan 0.000 0.506 84 E N 0.792 121.004 120.200 0.020 0.000 2.689 84 E HA -0.180 4.170 4.350 -0.000 0.000 0.165 84 E C -0.479 176.132 176.600 0.017 0.000 1.609 84 E CA 0.506 56.909 56.400 0.005 0.000 0.674 84 E CB -1.231 28.464 29.700 -0.008 0.000 1.103 84 E HN 0.320 nan 8.360 nan 0.000 0.373 85 M N 1.148 120.763 119.600 0.025 0.000 2.644 85 M HA 0.368 4.848 4.480 -0.000 0.000 0.304 85 M C -0.419 175.900 176.300 0.030 0.000 1.215 85 M CA -1.224 54.095 55.300 0.031 0.000 0.871 85 M CB 1.285 33.908 32.600 0.039 0.000 1.740 85 M HN 0.099 nan 8.290 nan 0.000 0.464 86 L N 2.607 123.850 121.223 0.033 0.000 2.415 86 L HA 0.071 4.411 4.340 -0.000 0.000 0.269 86 L C 1.450 178.342 176.870 0.038 0.000 1.244 86 L CA 0.603 55.462 54.840 0.031 0.000 1.113 86 L CB -0.933 41.144 42.059 0.030 0.000 1.352 86 L HN 0.795 nan 8.230 nan 0.000 0.433 87 E N 0.111 120.332 120.200 0.035 0.000 2.233 87 E HA -0.289 4.061 4.350 -0.000 0.000 0.210 87 E C 0.040 176.665 176.600 0.041 0.000 1.046 87 E CA 2.100 58.523 56.400 0.038 0.000 0.844 87 E CB 0.005 29.724 29.700 0.031 0.000 0.741 87 E HN 0.501 nan 8.360 nan 0.000 0.465 88 D N 0.306 120.726 120.400 0.034 0.000 3.032 88 D HA 0.142 4.782 4.640 -0.000 0.000 0.241 88 D C 0.478 176.798 176.300 0.034 0.000 1.196 88 D CA 0.300 54.318 54.000 0.031 0.000 0.927 88 D CB 0.318 41.130 40.800 0.021 0.000 1.129 88 D HN 0.318 nan 8.370 nan 0.000 0.458 89 R N -0.289 120.244 120.500 0.056 0.000 2.344 89 R HA 0.080 4.420 4.340 -0.000 0.000 0.186 89 R C -0.310 176.082 176.300 0.152 0.000 0.603 89 R CA -0.182 55.959 56.100 0.067 0.000 0.827 89 R CB -0.277 30.053 30.300 0.050 0.000 1.419 89 R HN 0.043 nan 8.270 nan 0.000 0.489 90 L N 4.356 125.661 121.223 0.138 0.000 2.679 90 L HA 0.197 4.537 4.340 -0.000 0.000 0.241 90 L C -0.081 176.912 176.870 0.204 0.000 1.441 90 L CA -0.214 54.717 54.840 0.151 0.000 1.181 90 L CB -0.882 41.224 42.059 0.079 0.000 1.451 90 L HN 0.126 nan 8.230 nan 0.000 0.446 91 F N -0.573 119.381 119.950 0.007 0.000 2.418 91 F HA 0.290 4.817 4.527 -0.000 0.000 0.341 91 F C 0.402 176.204 175.800 0.003 0.000 1.120 91 F CA -1.254 56.749 58.000 0.005 0.000 1.232 91 F CB 0.156 39.160 39.000 0.007 0.000 1.175 91 F HN -0.247 nan 8.300 nan 0.000 0.569 92 V N 5.385 125.253 119.914 -0.076 0.000 2.415 92 V HA -0.072 4.048 4.120 -0.000 0.000 0.252 92 V C 1.585 177.441 176.094 -0.397 0.000 1.043 92 V CA 0.381 62.569 62.300 -0.188 0.000 1.149 92 V CB -0.528 31.257 31.823 -0.063 0.000 1.143 92 V HN 0.982 nan 8.190 nan 0.000 0.478 93 K N 4.033 124.081 120.400 -0.587 0.000 2.026 93 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 93 K C 0.722 177.174 176.600 -0.247 0.000 1.048 93 K CA 1.524 57.442 56.287 -0.615 0.000 0.929 93 K CB 0.341 32.551 32.500 -0.485 0.000 0.713 93 K HN 0.919 nan 8.250 nan 0.000 0.439 94 E N -1.585 118.513 120.200 -0.170 0.000 2.390 94 E HA 0.597 4.947 4.350 -0.000 0.000 0.280 94 E C -1.833 174.679 176.600 -0.147 0.000 0.992 94 E CA -1.211 55.142 56.400 -0.077 0.000 0.790 94 E CB 1.987 31.696 29.700 0.016 0.000 1.248 94 E HN 0.102 nan 8.360 nan 0.000 0.447 95 A N 1.342 124.078 122.820 -0.141 0.000 2.577 95 A HA 0.701 5.021 4.320 -0.000 0.000 0.297 95 A C -1.862 175.623 177.584 -0.164 0.000 1.060 95 A CA -0.728 51.128 52.037 -0.301 0.000 0.697 95 A CB 0.870 19.753 19.000 -0.196 0.000 1.281 95 A HN 0.837 nan 8.150 nan 0.000 0.402 96 Y N -1.698 118.595 120.300 -0.013 0.000 2.744 96 Y HA 0.806 5.356 4.550 -0.000 0.000 0.330 96 Y C -1.122 174.777 175.900 -0.002 0.000 1.263 96 Y CA -1.802 56.297 58.100 -0.001 0.000 1.065 96 Y CB 0.893 39.360 38.460 0.012 0.000 1.306 96 Y HN 0.660 nan 8.280 nan 0.000 0.459 97 V N 1.990 122.088 119.914 0.307 0.000 2.524 97 V HA 0.414 4.534 4.120 -0.000 0.000 0.297 97 V C -1.213 174.973 176.094 0.152 0.000 1.035 97 V CA -0.720 61.693 62.300 0.189 0.000 0.867 97 V CB 1.259 33.134 31.823 0.086 0.000 1.004 97 V HN 0.785 nan 8.190 nan 0.000 0.426 98 D N 2.547 123.044 120.400 0.162 0.000 2.384 98 D HA 0.785 5.425 4.640 -0.000 0.000 0.250 98 D C -0.061 176.234 176.300 -0.007 0.000 1.029 98 D CA -0.255 53.796 54.000 0.085 0.000 0.990 98 D CB 2.611 43.488 40.800 0.129 0.000 1.175 98 D HN 0.701 nan 8.370 nan 0.000 0.532 99 A N 0.032 122.818 122.820 -0.056 0.000 2.324 99 A HA 0.680 5.000 4.320 -0.000 0.000 0.330 99 A C 0.419 177.846 177.584 -0.261 0.000 1.165 99 A CA -0.317 51.635 52.037 -0.143 0.000 0.813 99 A CB 1.300 20.261 19.000 -0.066 0.000 1.197 99 A HN 0.500 nan 8.150 nan 0.000 0.484 100 G N 0.931 109.494 108.800 -0.394 0.000 2.630 100 G HA2 0.584 4.544 3.960 -0.000 0.000 0.223 100 G HA3 0.584 4.544 3.960 -0.000 0.000 0.223 100 G C -2.406 172.482 174.900 -0.021 0.000 1.434 100 G CA -1.336 43.579 45.100 -0.308 0.000 1.057 100 G HN 0.553 nan 8.290 nan 0.000 0.570 101 P HA 0.208 nan 4.420 nan 0.000 0.276 101 P C -0.361 176.947 177.300 0.015 0.000 1.264 101 P CA 0.405 63.537 63.100 0.053 0.000 0.815 101 P CB 0.368 32.090 31.700 0.035 0.000 1.121 102 T N 0.589 115.146 114.554 0.004 0.000 3.089 102 T HA 0.306 4.656 4.350 -0.000 0.000 0.340 102 T C -0.381 174.315 174.700 -0.006 0.000 1.008 102 T CA -0.484 61.614 62.100 -0.003 0.000 1.096 102 T CB -0.370 68.496 68.868 -0.002 0.000 1.024 102 T HN 0.147 nan 8.240 nan 0.000 0.477 103 L N 4.310 125.528 121.223 -0.009 0.000 2.700 103 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 103 L C 0.878 177.743 176.870 -0.009 0.000 1.176 103 L CA 0.268 55.101 54.840 -0.012 0.000 0.961 103 L CB 0.006 42.057 42.059 -0.013 0.000 1.249 103 L HN 0.229 nan 8.230 nan 0.000 0.487 104 K N 5.035 125.430 120.400 -0.008 0.000 2.098 104 K HA 0.645 4.965 4.320 -0.000 0.000 0.258 104 K C -0.423 176.173 176.600 -0.007 0.000 0.973 104 K CA -0.704 55.580 56.287 -0.006 0.000 0.898 104 K CB 2.277 34.773 32.500 -0.005 0.000 1.057 104 K HN 0.492 nan 8.250 nan 0.000 0.447 105 R N 1.477 121.973 120.500 -0.006 0.000 2.604 105 R HA 0.282 4.622 4.340 -0.000 0.000 0.261 105 R C -1.295 175.003 176.300 -0.004 0.000 1.080 105 R CA -0.576 55.520 56.100 -0.006 0.000 0.917 105 R CB 1.319 31.615 30.300 -0.006 0.000 1.252 105 R HN 0.549 nan 8.270 nan 0.000 0.456 106 L N 4.681 125.902 121.223 -0.004 0.000 2.371 106 L HA 0.524 4.864 4.340 -0.000 0.000 0.272 106 L C -0.110 176.759 176.870 -0.003 0.000 1.124 106 L CA -0.250 54.588 54.840 -0.003 0.000 0.816 106 L CB 1.143 43.200 42.059 -0.003 0.000 1.129 106 L HN 0.567 nan 8.230 nan 0.000 0.448 107 I N 4.906 125.474 120.570 -0.003 0.000 2.571 107 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 107 I C -2.530 173.586 176.117 -0.002 0.000 1.115 107 I CA -2.042 59.256 61.300 -0.002 0.000 1.045 107 I CB 2.756 40.755 38.000 -0.002 0.000 1.238 107 I HN 0.369 nan 8.210 nan 0.000 0.424 108 P HA 0.348 nan 4.420 nan 0.000 0.271 108 P C -1.321 175.978 177.300 -0.001 0.000 1.216 108 P CA -0.280 62.819 63.100 -0.002 0.000 0.776 108 P CB 0.638 32.337 31.700 -0.002 0.000 0.881 109 R N 1.840 122.339 120.500 -0.001 0.000 2.888 109 R HA 0.758 5.098 4.340 -0.000 0.000 0.264 109 R C -0.883 175.417 176.300 -0.001 0.000 1.045 109 R CA -1.134 54.966 56.100 -0.001 0.000 0.962 109 R CB 0.960 31.260 30.300 -0.001 0.000 1.210 109 R HN 0.489 nan 8.270 nan 0.000 0.479 110 A N 1.701 124.521 122.820 -0.001 0.000 2.561 110 A HA 0.151 4.471 4.320 -0.000 0.000 0.234 110 A C -0.316 177.267 177.584 -0.001 0.000 1.055 110 A CA 0.633 52.669 52.037 -0.001 0.000 0.756 110 A CB -0.219 18.780 19.000 -0.000 0.000 0.986 110 A HN 0.816 nan 8.150 nan 0.000 0.505 111 R N 0.731 121.230 120.500 -0.001 0.000 3.333 111 R HA -0.263 4.077 4.340 -0.000 0.000 0.256 111 R C 1.273 177.573 176.300 -0.001 0.000 1.010 111 R CA 1.062 57.162 56.100 -0.001 0.000 0.680 111 R CB -2.138 28.161 30.300 -0.000 0.000 1.102 111 R HN 2.521 nan 8.270 nan 0.000 0.440 112 G N -1.038 107.761 108.800 -0.001 0.000 4.365 112 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.214 112 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.214 112 G C 0.236 175.135 174.900 -0.001 0.000 1.450 112 G CA 0.429 45.528 45.100 -0.001 0.000 0.937 112 G HN 1.165 nan 8.290 nan 0.000 0.625 113 S N 1.015 116.714 115.700 -0.001 0.000 2.525 113 S HA 0.450 4.920 4.470 -0.000 0.000 0.282 113 S C 0.285 174.884 174.600 -0.001 0.000 1.324 113 S CA 1.313 59.512 58.200 -0.001 0.000 1.025 113 S CB 1.158 64.358 63.200 -0.001 0.000 0.820 113 S HN 2.345 nan 8.310 nan 0.000 0.514 114 A N 1.701 124.520 122.820 -0.001 0.000 2.515 114 A HA 0.806 5.126 4.320 -0.000 0.000 0.296 114 A C -0.615 176.969 177.584 -0.001 0.000 1.094 114 A CA -1.073 50.963 52.037 -0.001 0.000 0.718 114 A CB 1.241 20.240 19.000 -0.002 0.000 1.307 114 A HN 0.797 nan 8.150 nan 0.000 0.408 115 N N -0.836 117.863 118.700 -0.001 0.000 3.002 115 N HA 0.750 5.490 4.740 -0.000 0.000 0.331 115 N C -1.255 174.254 175.510 -0.002 0.000 1.384 115 N CA -0.423 52.626 53.050 -0.001 0.000 0.780 115 N CB 0.843 39.330 38.487 -0.001 0.000 1.492 115 N HN 0.551 nan 8.380 nan 0.000 0.608 116 I N 1.036 121.604 120.570 -0.002 0.000 2.478 116 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 116 I C -0.770 175.346 176.117 -0.002 0.000 1.042 116 I CA -0.636 60.663 61.300 -0.002 0.000 1.067 116 I CB 1.912 39.911 38.000 -0.002 0.000 1.233 116 I HN 0.168 nan 8.210 nan 0.000 0.431 117 I N 5.367 125.936 120.570 -0.003 0.000 2.365 117 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 117 I C 0.285 176.400 176.117 -0.003 0.000 1.004 117 I CA -0.578 60.721 61.300 -0.003 0.000 1.311 117 I CB 1.351 39.349 38.000 -0.003 0.000 1.401 117 I HN 0.493 nan 8.210 nan 0.000 0.491 118 K N 6.515 126.913 120.400 -0.003 0.000 2.250 118 K HA 0.214 4.534 4.320 -0.000 0.000 0.280 118 K C -0.391 176.207 176.600 -0.004 0.000 1.098 118 K CA -0.321 55.964 56.287 -0.004 0.000 0.916 118 K CB 0.483 32.981 32.500 -0.003 0.000 1.209 118 K HN 0.333 nan 8.250 nan 0.000 0.461 119 K N 4.736 125.133 120.400 -0.005 0.000 2.250 119 K HA 0.213 4.533 4.320 -0.000 0.000 0.280 119 K C 0.029 176.626 176.600 -0.005 0.000 1.098 119 K CA -0.469 55.816 56.287 -0.004 0.000 0.916 119 K CB 0.879 33.377 32.500 -0.004 0.000 1.209 119 K HN 0.310 nan 8.250 nan 0.000 0.461 120 R N 1.098 121.594 120.500 -0.005 0.000 2.571 120 R HA 0.335 4.675 4.340 -0.000 0.000 0.259 120 R C 0.459 176.754 176.300 -0.008 0.000 1.226 120 R CA -0.433 55.662 56.100 -0.009 0.000 1.157 120 R CB 0.407 30.700 30.300 -0.012 0.000 1.220 120 R HN 0.687 nan 8.270 nan 0.000 0.605 121 T N -2.914 111.628 114.554 -0.020 0.000 2.853 121 T HA 0.467 4.817 4.350 -0.000 0.000 0.311 121 T C -0.897 173.756 174.700 -0.079 0.000 1.307 121 T CA -0.955 61.133 62.100 -0.021 0.000 1.019 121 T CB 1.877 70.755 68.868 0.016 0.000 1.264 121 T HN 0.419 nan 8.240 nan 0.000 0.497 122 S N 0.891 116.547 115.700 -0.073 0.000 2.538 122 S HA 0.559 5.029 4.470 -0.000 0.000 0.288 122 S C -1.309 173.248 174.600 -0.070 0.000 1.108 122 S CA -0.914 57.224 58.200 -0.104 0.000 0.971 122 S CB 0.817 64.001 63.200 -0.027 0.000 1.041 122 S HN 0.742 nan 8.310 nan 0.000 0.483 123 H N 2.184 121.250 119.070 -0.006 0.000 2.604 123 H HA 0.464 5.020 4.556 -0.000 0.000 0.306 123 H C -0.430 174.886 175.328 -0.020 0.000 1.075 123 H CA -0.594 55.425 56.048 -0.049 0.000 1.357 123 H CB 0.282 30.012 29.762 -0.054 0.000 1.426 123 H HN 0.464 nan 8.280 nan 0.000 0.470 124 I N 3.264 123.868 120.570 0.056 0.000 2.355 124 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 124 I C 0.404 176.440 176.117 -0.136 0.000 0.999 124 I CA -0.668 60.617 61.300 -0.025 0.000 1.163 124 I CB 1.442 39.415 38.000 -0.046 0.000 1.316 124 I HN 0.447 nan 8.210 nan 0.000 0.454 125 T N 4.249 118.661 114.554 -0.237 0.000 2.887 125 T HA 0.827 5.177 4.350 -0.000 0.000 0.288 125 T C -0.713 173.658 174.700 -0.547 0.000 1.021 125 T CA -0.706 61.118 62.100 -0.460 0.000 1.000 125 T CB 2.307 70.880 68.868 -0.493 0.000 1.034 125 T HN 0.482 nan 8.240 nan 0.000 0.467 126 I N 1.098 121.367 120.570 -0.500 0.000 2.692 126 I HA 0.731 4.901 4.170 -0.000 0.000 0.293 126 I C -2.014 173.910 176.117 -0.322 0.000 1.200 126 I CA -1.403 59.667 61.300 -0.383 0.000 1.036 126 I CB 1.799 39.649 38.000 -0.249 0.000 1.258 126 I HN 0.877 nan 8.210 nan 0.000 0.421 127 I N 7.289 127.719 120.570 -0.233 0.000 2.436 127 I HA 0.562 4.732 4.170 -0.000 0.000 0.289 127 I C -0.532 175.500 176.117 -0.143 0.000 1.010 127 I CA -1.155 60.069 61.300 -0.126 0.000 1.098 127 I CB 2.055 40.047 38.000 -0.014 0.000 1.266 127 I HN 0.617 nan 8.210 nan 0.000 0.434 128 V N 3.367 123.213 119.914 -0.113 0.000 2.472 128 V HA 0.978 5.098 4.120 -0.000 0.000 0.290 128 V C -0.109 175.911 176.094 -0.122 0.000 1.037 128 V CA -0.239 61.980 62.300 -0.135 0.000 0.908 128 V CB 1.317 33.097 31.823 -0.071 0.000 0.985 128 V HN 0.803 nan 8.190 nan 0.000 0.454 129 A N 3.301 125.998 122.820 -0.205 0.000 2.485 129 A HA 0.792 5.112 4.320 -0.000 0.000 0.292 129 A C -0.471 177.137 177.584 0.041 0.000 1.147 129 A CA -0.952 51.015 52.037 -0.116 0.000 0.750 129 A CB 1.427 20.302 19.000 -0.208 0.000 1.331 129 A HN 0.907 nan 8.150 nan 0.000 0.419 130 E N 0.829 121.119 120.200 0.151 0.000 2.283 130 E HA 0.224 4.574 4.350 -0.000 0.000 0.278 130 E C 0.189 177.028 176.600 0.398 0.000 1.027 130 E CA -0.436 56.104 56.400 0.233 0.000 0.843 130 E CB 1.904 31.680 29.700 0.127 0.000 1.062 130 E HN 0.620 nan 8.360 nan 0.000 0.401 131 K N 2.078 122.670 120.400 0.320 0.000 2.074 131 K HA 0.144 4.464 4.320 -0.000 0.000 0.214 131 K C 0.425 177.003 176.600 -0.038 0.000 1.029 131 K CA 1.087 57.367 56.287 -0.012 0.000 0.966 131 K CB -0.257 31.839 32.500 -0.674 0.000 0.945 131 K HN 0.674 nan 8.250 nan 0.000 0.453 132 G N 0.208 108.949 108.800 -0.099 0.000 2.731 132 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 132 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 132 G C -0.352 174.500 174.900 -0.080 0.000 1.395 132 G CA 0.101 45.165 45.100 -0.059 0.000 0.870 132 G HN 0.661 nan 8.290 nan 0.000 0.591 133 N N 0.093 118.758 118.700 -0.058 0.000 2.322 133 N HA 0.044 4.784 4.740 -0.000 0.000 0.186 133 N C 1.168 176.662 175.510 -0.027 0.000 1.037 133 N CA 0.793 53.812 53.050 -0.052 0.000 0.869 133 N CB 0.324 38.784 38.487 -0.045 0.000 1.036 133 N HN 0.639 nan 8.380 nan 0.000 0.439 134 K N 0.000 120.390 120.400 -0.016 0.000 2.780 134 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 134 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 134 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543