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 3a20_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNEGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TK 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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 L N 5.955 127.103 121.223 -0.125 0.000 2.534 2 L HA 0.319 4.655 4.340 -0.005 0.000 0.271 2 L C -1.801 175.066 176.870 -0.004 0.000 1.178 2 L CA -1.243 53.413 54.840 -0.307 0.000 0.907 2 L CB 0.002 41.702 42.059 -0.598 0.000 1.164 2 L HN 0.093 nan 8.230 nan 0.000 0.482 3 P HA 0.095 nan 4.420 nan 0.000 0.276 3 P C 0.690 178.176 177.300 0.311 0.000 1.252 3 P CA -0.456 62.735 63.100 0.152 0.000 0.802 3 P CB 1.049 32.849 31.700 0.168 0.000 1.035 4 G N 0.660 109.641 108.800 0.302 0.000 2.442 4 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.219 4 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.219 4 G C 1.303 176.391 174.900 0.314 0.000 1.141 4 G CA 1.208 46.510 45.100 0.336 0.000 0.763 4 G HN 0.527 nan 8.290 nan 0.000 0.554 5 T N 0.659 115.381 114.554 0.279 0.000 2.803 5 T HA -0.150 4.197 4.350 -0.005 0.000 0.269 5 T C 1.883 176.738 174.700 0.258 0.000 1.052 5 T CA 1.153 63.438 62.100 0.308 0.000 1.136 5 T CB -0.262 68.866 68.868 0.433 0.000 0.864 5 T HN 0.346 nan 8.240 nan 0.000 0.467 6 F N 1.145 120.973 119.950 -0.203 0.000 2.146 6 F HA -0.011 4.511 4.527 -0.007 0.000 0.298 6 F C 1.580 177.127 175.800 -0.423 0.000 1.096 6 F CA 1.058 58.635 58.000 -0.705 0.000 1.275 6 F CB -0.447 37.820 39.000 -1.221 0.000 1.008 6 F HN 0.085 nan 8.300 nan 0.000 0.480 7 F N 0.887 120.818 119.950 -0.031 0.000 2.293 7 F HA -0.101 4.425 4.527 -0.001 0.000 0.300 7 F C 2.381 178.118 175.800 -0.106 0.000 1.086 7 F CA 1.077 59.021 58.000 -0.093 0.000 1.375 7 F CB -0.640 38.387 39.000 0.045 0.000 1.045 7 F HN -0.023 nan 8.300 nan 0.000 0.516 8 E N 0.142 120.403 120.200 0.101 0.000 2.106 8 E HA -0.122 4.225 4.350 -0.005 0.000 0.192 8 E C 2.622 179.221 176.600 -0.002 0.000 0.984 8 E CA 0.910 57.351 56.400 0.068 0.000 0.806 8 E CB -0.707 29.051 29.700 0.097 0.000 0.750 8 E HN 0.213 nan 8.360 nan 0.000 0.458 9 V N 1.677 121.557 119.914 -0.056 0.000 2.343 9 V HA -0.226 3.891 4.120 -0.005 0.000 0.247 9 V C 2.434 178.437 176.094 -0.152 0.000 1.051 9 V CA 1.257 63.507 62.300 -0.083 0.000 1.036 9 V CB -0.470 31.305 31.823 -0.080 0.000 0.654 9 V HN 0.245 nan 8.190 nan 0.000 0.451 10 L N -0.491 120.565 121.223 -0.278 0.000 2.450 10 L HA -0.139 4.198 4.340 -0.005 0.000 0.224 10 L C 2.207 179.038 176.870 -0.066 0.000 1.149 10 L CA 1.217 55.927 54.840 -0.217 0.000 0.816 10 L CB -0.561 41.319 42.059 -0.297 0.000 0.932 10 L HN 0.350 nan 8.230 nan 0.000 0.449 11 K N -0.324 120.056 120.400 -0.033 0.000 2.459 11 K HA 0.062 4.379 4.320 -0.005 0.000 0.193 11 K C 0.140 176.740 176.600 0.001 0.000 1.030 11 K CA 0.166 56.455 56.287 0.003 0.000 1.026 11 K CB 0.119 32.629 32.500 0.017 0.000 0.809 11 K HN 0.344 nan 8.250 nan 0.000 0.504 12 N N 1.199 119.894 118.700 -0.009 0.000 2.335 12 N HA 0.103 4.840 4.740 -0.005 0.000 0.304 12 N C -0.828 174.686 175.510 0.006 0.000 1.135 12 N CA -0.498 52.553 53.050 0.000 0.000 0.817 12 N CB 2.025 40.515 38.487 0.004 0.000 1.294 12 N HN -0.058 nan 8.380 nan 0.000 0.497 13 E N -0.012 120.195 120.200 0.013 0.000 2.374 13 E HA 0.640 4.987 4.350 -0.005 0.000 0.260 13 E C -0.168 176.479 176.600 0.078 0.000 1.101 13 E CA -0.113 56.308 56.400 0.035 0.000 0.907 13 E CB 0.761 30.453 29.700 -0.013 0.000 1.014 13 E HN 0.723 nan 8.360 nan 0.000 0.427 14 G N 0.114 109.012 108.800 0.163 0.000 2.356 14 G HA2 0.327 4.284 3.960 -0.005 0.000 0.294 14 G HA3 0.327 4.284 3.960 -0.005 0.000 0.294 14 G C -1.644 173.360 174.900 0.174 0.000 1.423 14 G CA -0.490 44.701 45.100 0.153 0.000 0.806 14 G HN 0.431 nan 8.290 nan 0.000 0.527 15 V N 0.528 120.455 119.914 0.021 0.000 2.383 15 V HA 0.506 4.623 4.120 -0.005 0.000 0.275 15 V C 0.355 176.370 176.094 -0.132 0.000 1.036 15 V CA -0.574 61.621 62.300 -0.175 0.000 0.889 15 V CB 1.156 32.835 31.823 -0.240 0.000 0.985 15 V HN 0.605 nan 8.190 nan 0.000 0.459 16 V N 4.318 124.132 119.914 -0.165 0.000 2.539 16 V HA 0.768 4.884 4.120 -0.005 0.000 0.292 16 V C 0.472 176.490 176.094 -0.126 0.000 1.045 16 V CA -0.330 61.911 62.300 -0.098 0.000 0.945 16 V CB 1.616 33.401 31.823 -0.063 0.000 0.993 16 V HN 0.986 nan 8.190 nan 0.000 0.464 17 A N 5.460 128.232 122.820 -0.079 0.000 2.343 17 A HA 0.904 5.220 4.320 -0.005 0.000 0.316 17 A C -1.115 176.436 177.584 -0.054 0.000 1.104 17 A CA -0.450 51.535 52.037 -0.086 0.000 0.768 17 A CB 0.885 19.839 19.000 -0.077 0.000 1.213 17 A HN 0.634 nan 8.150 nan 0.000 0.456 18 I N 1.785 122.318 120.570 -0.061 0.000 2.410 18 I HA 0.565 4.732 4.170 -0.005 0.000 0.286 18 I C 0.415 176.513 176.117 -0.032 0.000 1.009 18 I CA -0.126 61.155 61.300 -0.032 0.000 1.111 18 I CB 1.816 39.804 38.000 -0.019 0.000 1.262 18 I HN 0.699 nan 8.210 nan 0.000 0.443 19 A N 4.372 127.185 122.820 -0.012 0.000 2.317 19 A HA 0.918 5.235 4.320 -0.005 0.000 0.327 19 A C 0.041 177.647 177.584 0.036 0.000 1.178 19 A CA -0.332 51.704 52.037 -0.002 0.000 0.817 19 A CB 0.720 19.717 19.000 -0.004 0.000 1.189 19 A HN 0.709 nan 8.150 nan 0.000 0.489 20 T N -0.496 114.099 114.554 0.067 0.000 2.907 20 T HA 0.610 4.957 4.350 -0.005 0.000 0.290 20 T C -0.517 174.234 174.700 0.085 0.000 1.066 20 T CA -0.756 61.397 62.100 0.088 0.000 1.012 20 T CB 1.416 70.361 68.868 0.128 0.000 1.184 20 T HN 0.564 nan 8.240 nan 0.000 0.522 21 Q N 0.451 120.291 119.800 0.067 0.000 2.322 21 Q HA 0.602 4.939 4.340 -0.005 0.000 0.256 21 Q C 0.121 176.149 176.000 0.048 0.000 0.960 21 Q CA -0.094 55.740 55.803 0.052 0.000 0.934 21 Q CB 0.497 29.256 28.738 0.036 0.000 1.200 21 Q HN 1.034 nan 8.270 nan 0.000 0.435 22 G N 2.593 111.421 108.800 0.046 0.000 2.531 22 G HA2 0.194 4.151 3.960 -0.005 0.000 0.313 22 G HA3 0.194 4.151 3.960 -0.005 0.000 0.313 22 G C -0.080 174.823 174.900 0.006 0.000 1.238 22 G CA -0.485 44.626 45.100 0.018 0.000 0.994 22 G HN 0.798 nan 8.290 nan 0.000 0.493 23 E N -1.141 119.052 120.200 -0.011 0.000 2.150 23 E HA -0.075 4.272 4.350 -0.005 0.000 0.193 23 E C 0.160 176.758 176.600 -0.003 0.000 0.985 23 E CA 1.198 57.593 56.400 -0.009 0.000 0.814 23 E CB 0.263 29.952 29.700 -0.018 0.000 0.752 23 E HN 0.440 nan 8.360 nan 0.000 0.466 24 D N -0.571 119.828 120.400 -0.002 0.000 2.963 24 D HA 0.292 4.929 4.640 -0.005 0.000 0.361 24 D C -0.456 175.851 176.300 0.012 0.000 1.317 24 D CA 0.336 54.338 54.000 0.003 0.000 0.832 24 D CB 0.203 41.002 40.800 -0.001 0.000 1.135 24 D HN 0.197 nan 8.370 nan 0.000 0.476 25 G N 1.174 109.984 108.800 0.018 0.000 2.408 25 G HA2 -0.010 3.947 3.960 -0.005 0.000 0.682 25 G HA3 -0.010 3.947 3.960 -0.005 0.000 0.682 25 G C -2.967 171.959 174.900 0.043 0.000 1.303 25 G CA -0.811 44.305 45.100 0.027 0.000 0.966 25 G HN 0.097 nan 8.290 nan 0.000 0.560 26 P HA 0.436 nan 4.420 nan 0.000 0.276 26 P C -0.938 176.438 177.300 0.126 0.000 1.252 26 P CA 0.095 63.236 63.100 0.068 0.000 0.802 26 P CB 1.385 33.109 31.700 0.039 0.000 1.035 27 H N 0.002 119.077 119.070 0.007 0.000 2.690 27 H HA 0.696 5.248 4.556 -0.006 0.000 0.368 27 H C -1.552 173.779 175.328 0.005 0.000 1.150 27 H CA -0.821 55.231 56.048 0.007 0.000 1.174 27 H CB 1.133 30.904 29.762 0.014 0.000 1.684 27 H HN 0.214 nan 8.280 nan 0.000 0.538 28 L N 5.617 126.514 121.223 -0.543 0.000 2.470 28 L HA 0.600 4.937 4.340 -0.005 0.000 0.268 28 L C -1.369 175.244 176.870 -0.428 0.000 0.964 28 L CA -0.636 53.997 54.840 -0.345 0.000 0.839 28 L CB 1.310 43.255 42.059 -0.189 0.000 1.276 28 L HN 0.571 nan 8.230 nan 0.000 0.403 29 V N 1.766 121.521 119.914 -0.265 0.000 3.156 29 V HA 0.784 4.900 4.120 -0.005 0.000 0.311 29 V C -0.715 175.284 176.094 -0.158 0.000 1.208 29 V CA -0.747 61.435 62.300 -0.196 0.000 1.063 29 V CB 2.265 34.023 31.823 -0.108 0.000 1.098 29 V HN 0.867 nan 8.190 nan 0.000 0.452 30 N N -0.753 117.843 118.700 -0.174 0.000 2.629 30 N HA 0.834 5.571 4.740 -0.005 0.000 0.279 30 N C -0.822 174.538 175.510 -0.249 0.000 1.344 30 N CA -0.434 52.477 53.050 -0.233 0.000 0.789 30 N CB 2.307 40.588 38.487 -0.342 0.000 1.508 30 N HN 1.079 nan 8.380 nan 0.000 0.516 31 T N -1.418 112.941 114.554 -0.324 0.000 2.648 31 T HA 0.536 4.883 4.350 -0.005 0.000 0.304 31 T C -1.971 172.436 174.700 -0.488 0.000 1.312 31 T CA -0.567 61.344 62.100 -0.316 0.000 1.023 31 T CB 0.280 69.123 68.868 -0.041 0.000 1.612 31 T HN 0.388 nan 8.240 nan 0.000 0.487 32 W N 1.471 122.592 121.300 -0.298 0.000 2.639 32 W HA 0.485 5.141 4.660 -0.007 0.000 0.347 32 W C 1.257 177.682 176.519 -0.156 0.000 1.067 32 W CA -0.690 56.457 57.345 -0.331 0.000 1.218 32 W CB 0.882 29.938 29.460 -0.674 0.000 1.393 32 W HN 0.634 nan 8.180 nan 0.000 0.557 33 N N 0.414 119.211 118.700 0.160 0.000 2.094 33 N HA -0.226 4.511 4.740 -0.005 0.000 0.191 33 N C 1.904 177.481 175.510 0.112 0.000 1.023 33 N CA 2.145 55.239 53.050 0.073 0.000 0.857 33 N CB -0.666 37.840 38.487 0.033 0.000 1.013 33 N HN 0.440 nan 8.380 nan 0.000 0.426 34 S N -0.874 114.921 115.700 0.158 0.000 2.507 34 S HA -0.069 4.398 4.470 -0.005 0.000 0.235 34 S C 1.730 176.596 174.600 0.444 0.000 0.988 34 S CA 0.492 58.825 58.200 0.221 0.000 0.944 34 S CB -0.649 62.653 63.200 0.171 0.000 0.762 34 S HN 0.487 nan 8.310 nan 0.000 0.526 35 Y N 1.037 121.469 120.300 0.221 0.000 2.517 35 Y HA 0.350 4.897 4.550 -0.006 0.000 0.281 35 Y C 0.809 176.788 175.900 0.132 0.000 1.125 35 Y CA -0.714 57.521 58.100 0.224 0.000 1.283 35 Y CB 0.151 38.696 38.460 0.143 0.000 1.042 35 Y HN 0.194 nan 8.280 nan 0.000 0.547 36 L N 2.083 123.456 121.223 0.251 0.000 2.455 36 L HA 0.061 4.398 4.340 -0.005 0.000 0.272 36 L C -0.107 176.845 176.870 0.137 0.000 1.174 36 L CA 0.181 55.110 54.840 0.149 0.000 0.869 36 L CB 0.405 42.522 42.059 0.098 0.000 1.130 36 L HN -0.056 nan 8.230 nan 0.000 0.474 37 K N 2.904 123.370 120.400 0.111 0.000 2.450 37 K HA 0.435 4.752 4.320 -0.005 0.000 0.257 37 K C -1.223 175.440 176.600 0.105 0.000 0.953 37 K CA -0.452 55.896 56.287 0.101 0.000 0.844 37 K CB 1.535 34.076 32.500 0.068 0.000 1.103 37 K HN 0.271 nan 8.250 nan 0.000 0.429 38 V N 6.297 126.302 119.914 0.152 0.000 2.407 38 V HA 0.457 4.573 4.120 -0.005 0.000 0.278 38 V C -0.085 176.091 176.094 0.138 0.000 1.037 38 V CA -0.715 61.693 62.300 0.179 0.000 0.900 38 V CB 0.836 32.867 31.823 0.348 0.000 0.983 38 V HN 0.655 nan 8.190 nan 0.000 0.459 39 L N 3.774 125.052 121.223 0.092 0.000 2.322 39 L HA 0.576 4.913 4.340 -0.005 0.000 0.269 39 L C 0.080 176.983 176.870 0.054 0.000 1.012 39 L CA -1.058 53.818 54.840 0.060 0.000 0.815 39 L CB 1.776 43.856 42.059 0.035 0.000 1.295 39 L HN 0.700 nan 8.230 nan 0.000 0.438 40 D N 0.579 121.000 120.400 0.035 0.000 2.419 40 D HA 0.099 4.735 4.640 -0.005 0.000 0.236 40 D C 0.824 177.135 176.300 0.019 0.000 1.165 40 D CA 0.566 54.580 54.000 0.024 0.000 0.882 40 D CB 1.124 41.930 40.800 0.011 0.000 1.201 40 D HN 0.762 nan 8.370 nan 0.000 0.443 41 G N 1.740 110.548 108.800 0.013 0.000 2.130 41 G HA2 -0.295 3.661 3.960 -0.005 0.000 0.216 41 G HA3 -0.295 3.661 3.960 -0.005 0.000 0.216 41 G C 0.235 175.134 174.900 -0.001 0.000 0.999 41 G CA 0.009 45.112 45.100 0.005 0.000 0.686 41 G HN 0.771 nan 8.290 nan 0.000 0.515 42 N N -1.168 117.533 118.700 0.001 0.000 2.758 42 N HA -0.158 4.578 4.740 -0.005 0.000 0.248 42 N C 0.198 175.688 175.510 -0.033 0.000 1.076 42 N CA 1.722 54.758 53.050 -0.025 0.000 0.696 42 N CB -0.840 37.623 38.487 -0.041 0.000 0.979 42 N HN 0.865 nan 8.380 nan 0.000 0.550 43 R N 0.383 120.879 120.500 -0.007 0.000 2.387 43 R HA 0.612 4.949 4.340 -0.005 0.000 0.314 43 R C 0.227 176.530 176.300 0.005 0.000 0.958 43 R CA -0.496 55.599 56.100 -0.008 0.000 0.846 43 R CB 1.483 31.785 30.300 0.002 0.000 1.147 43 R HN 0.136 nan 8.270 nan 0.000 0.447 44 I N 3.441 124.005 120.570 -0.010 0.000 2.362 44 I HA 0.303 4.469 4.170 -0.005 0.000 0.289 44 I C -0.448 175.668 176.117 -0.001 0.000 0.994 44 I CA -1.026 60.284 61.300 0.017 0.000 1.158 44 I CB 1.941 39.950 38.000 0.016 0.000 1.315 44 I HN 0.213 nan 8.210 nan 0.000 0.451 45 V N 7.202 127.123 119.914 0.012 0.000 2.435 45 V HA 0.455 4.572 4.120 -0.005 0.000 0.290 45 V C -0.039 176.047 176.094 -0.013 0.000 1.030 45 V CA -0.678 61.611 62.300 -0.018 0.000 0.881 45 V CB 2.036 33.850 31.823 -0.014 0.000 0.983 45 V HN 0.391 nan 8.190 nan 0.000 0.445 46 V N 6.568 126.451 119.914 -0.052 0.000 2.555 46 V HA 0.468 4.584 4.120 -0.005 0.000 0.302 46 V C -2.331 173.717 176.094 -0.076 0.000 1.038 46 V CA -1.963 60.315 62.300 -0.037 0.000 0.887 46 V CB 2.456 34.258 31.823 -0.035 0.000 0.991 46 V HN 0.753 nan 8.190 nan 0.000 0.434 47 P HA 0.215 nan 4.420 nan 0.000 0.282 47 P C -0.794 176.527 177.300 0.034 0.000 1.262 47 P CA -0.031 62.924 63.100 -0.243 0.000 0.773 47 P CB 1.404 32.596 31.700 -0.846 0.000 0.879 48 V N 4.052 124.025 119.914 0.097 0.000 2.370 48 V HA 0.415 4.531 4.120 -0.005 0.000 0.279 48 V C 1.352 177.662 176.094 0.360 0.000 1.029 48 V CA 0.383 62.829 62.300 0.244 0.000 0.870 48 V CB 0.964 32.936 31.823 0.248 0.000 0.984 48 V HN 0.806 nan 8.190 nan 0.000 0.451 49 G N 3.115 112.187 108.800 0.454 0.000 2.789 49 G HA2 0.346 4.303 3.960 -0.005 0.000 0.207 49 G HA3 0.346 4.303 3.960 -0.005 0.000 0.207 49 G C 0.933 175.949 174.900 0.194 0.000 1.153 49 G CA 0.807 46.180 45.100 0.455 0.000 0.847 49 G HN 0.827 nan 8.290 nan 0.000 0.615 50 G N -0.289 108.581 108.800 0.116 0.000 2.992 50 G HA2 0.329 4.286 3.960 -0.005 0.000 0.195 50 G HA3 0.329 4.286 3.960 -0.005 0.000 0.195 50 G C 0.817 175.687 174.900 -0.051 0.000 2.032 50 G CA 0.250 45.391 45.100 0.068 0.000 0.831 50 G HN 0.326 nan 8.290 nan 0.000 0.647 51 M N 0.960 120.592 119.600 0.053 0.000 2.436 51 M HA -0.206 4.271 4.480 -0.005 0.000 0.197 51 M C 1.040 177.329 176.300 -0.018 0.000 0.442 51 M CA 0.283 55.636 55.300 0.088 0.000 0.473 51 M CB -1.304 31.415 32.600 0.199 0.000 1.685 51 M HN 0.534 nan 8.290 nan 0.000 0.835 52 H N -0.068 119.026 119.070 0.040 0.000 2.363 52 H HA -0.044 4.509 4.556 -0.005 0.000 0.301 52 H C 2.100 177.386 175.328 -0.071 0.000 1.074 52 H CA 1.906 57.931 56.048 -0.039 0.000 1.354 52 H CB 0.049 29.797 29.762 -0.024 0.000 1.397 52 H HN 0.586 nan 8.280 nan 0.000 0.516 53 K N 0.491 120.932 120.400 0.069 0.000 2.057 53 K HA -0.098 4.219 4.320 -0.005 0.000 0.206 53 K C 2.018 178.600 176.600 -0.030 0.000 1.050 53 K CA 1.429 57.679 56.287 -0.061 0.000 0.935 53 K CB 0.164 32.514 32.500 -0.251 0.000 0.715 53 K HN 0.065 nan 8.250 nan 0.000 0.439 54 T N 0.978 115.595 114.554 0.106 0.000 2.746 54 T HA -0.181 4.166 4.350 -0.005 0.000 0.267 54 T C 1.616 176.360 174.700 0.073 0.000 1.039 54 T CA 1.699 63.913 62.100 0.189 0.000 1.142 54 T CB -0.151 68.885 68.868 0.280 0.000 0.866 54 T HN 0.445 nan 8.240 nan 0.000 0.444 55 E N 0.732 120.833 120.200 -0.164 0.000 2.106 55 E HA -0.090 4.257 4.350 -0.005 0.000 0.192 55 E C 2.346 178.765 176.600 -0.302 0.000 0.984 55 E CA 0.929 56.936 56.400 -0.655 0.000 0.806 55 E CB -0.193 28.835 29.700 -1.120 0.000 0.750 55 E HN 0.477 nan 8.360 nan 0.000 0.458 56 A N 1.161 123.884 122.820 -0.162 0.000 1.898 56 A HA -0.197 4.120 4.320 -0.005 0.000 0.216 56 A C 1.916 179.470 177.584 -0.051 0.000 1.181 56 A CA 1.552 53.532 52.037 -0.094 0.000 0.620 56 A CB -0.556 18.402 19.000 -0.069 0.000 0.819 56 A HN 0.258 nan 8.150 nan 0.000 0.442 57 N N 0.201 118.887 118.700 -0.024 0.000 2.120 57 N HA -0.111 4.625 4.740 -0.005 0.000 0.188 57 N C 1.637 177.170 175.510 0.038 0.000 1.024 57 N CA 1.535 54.593 53.050 0.013 0.000 0.852 57 N CB -0.642 37.873 38.487 0.046 0.000 1.003 57 N HN 0.236 nan 8.380 nan 0.000 0.424 58 V N 1.546 121.501 119.914 0.068 0.000 2.490 58 V HA -0.168 3.948 4.120 -0.005 0.000 0.250 58 V C 2.309 178.446 176.094 0.070 0.000 1.061 58 V CA 1.624 63.992 62.300 0.114 0.000 1.064 58 V CB -0.915 31.070 31.823 0.271 0.000 0.670 58 V HN 0.297 nan 8.190 nan 0.000 0.461 59 A N -0.207 122.625 122.820 0.020 0.000 1.972 59 A HA -0.188 4.129 4.320 -0.005 0.000 0.219 59 A C 2.381 179.973 177.584 0.013 0.000 1.169 59 A CA 1.570 53.612 52.037 0.008 0.000 0.635 59 A CB -0.358 18.626 19.000 -0.028 0.000 0.810 59 A HN 0.538 nan 8.150 nan 0.000 0.446 60 R N -1.505 119.002 120.500 0.012 0.000 2.189 60 R HA 0.063 4.400 4.340 -0.005 0.000 0.203 60 R C -0.473 175.839 176.300 0.020 0.000 1.012 60 R CA 0.856 56.963 56.100 0.011 0.000 1.015 60 R CB 0.280 30.583 30.300 0.005 0.000 0.938 60 R HN 0.408 nan 8.270 nan 0.000 0.472 61 D N 0.323 120.742 120.400 0.031 0.000 2.470 61 D HA -0.012 4.625 4.640 -0.005 0.000 0.233 61 D C 0.159 176.489 176.300 0.049 0.000 1.372 61 D CA -0.211 53.809 54.000 0.034 0.000 0.994 61 D CB 1.083 41.901 40.800 0.030 0.000 1.377 61 D HN 0.166 nan 8.370 nan 0.000 0.586 62 E N 2.091 122.321 120.200 0.049 0.000 2.409 62 E HA -0.044 4.303 4.350 -0.005 0.000 0.198 62 E C 0.047 176.678 176.600 0.051 0.000 1.024 62 E CA 0.276 56.712 56.400 0.061 0.000 0.861 62 E CB 0.158 29.890 29.700 0.053 0.000 0.788 62 E HN 0.218 nan 8.360 nan 0.000 0.521 63 R N 1.546 122.070 120.500 0.040 0.000 2.401 63 R HA 0.241 4.578 4.340 -0.005 0.000 0.299 63 R C -0.129 176.192 176.300 0.036 0.000 1.064 63 R CA -0.043 56.075 56.100 0.031 0.000 1.000 63 R CB 1.282 31.596 30.300 0.023 0.000 0.973 63 R HN 0.127 nan 8.270 nan 0.000 0.438 64 V N 0.808 120.739 119.914 0.028 0.000 3.130 64 V HA 0.673 4.790 4.120 -0.005 0.000 0.310 64 V C -0.797 175.306 176.094 0.016 0.000 1.158 64 V CA -1.168 61.149 62.300 0.029 0.000 1.029 64 V CB 2.181 34.024 31.823 0.034 0.000 1.057 64 V HN 0.561 nan 8.190 nan 0.000 0.436 65 L N 2.676 123.908 121.223 0.015 0.000 2.370 65 L HA 0.741 5.077 4.340 -0.005 0.000 0.266 65 L C -0.547 176.328 176.870 0.009 0.000 1.002 65 L CA -0.519 54.327 54.840 0.011 0.000 0.818 65 L CB 2.096 44.162 42.059 0.011 0.000 1.325 65 L HN 0.864 nan 8.230 nan 0.000 0.418 66 M N 2.622 122.232 119.600 0.015 0.000 2.386 66 M HA 0.569 5.046 4.480 -0.005 0.000 0.293 66 M C -1.281 175.047 176.300 0.047 0.000 1.120 66 M CA -0.175 55.138 55.300 0.021 0.000 0.909 66 M CB 2.500 35.114 32.600 0.023 0.000 1.661 66 M HN 0.709 nan 8.290 nan 0.000 0.452 67 T N 3.329 117.906 114.554 0.040 0.000 2.893 67 T HA 0.857 5.204 4.350 -0.005 0.000 0.291 67 T C -0.740 173.996 174.700 0.061 0.000 1.028 67 T CA -0.788 61.351 62.100 0.064 0.000 0.995 67 T CB 1.844 70.732 68.868 0.033 0.000 1.051 67 T HN 0.958 nan 8.240 nan 0.000 0.470 68 L N -1.349 119.936 121.223 0.103 0.000 2.775 68 L HA 0.965 5.301 4.340 -0.005 0.000 0.263 68 L C -0.546 176.391 176.870 0.111 0.000 1.017 68 L CA -0.919 53.966 54.840 0.074 0.000 0.891 68 L CB 1.382 43.472 42.059 0.052 0.000 1.482 68 L HN 1.187 nan 8.230 nan 0.000 0.410 69 G N -0.278 108.561 108.800 0.065 0.000 2.489 69 G HA2 0.588 4.545 3.960 -0.005 0.000 0.305 69 G HA3 0.588 4.545 3.960 -0.005 0.000 0.305 69 G C -1.901 173.021 174.900 0.038 0.000 1.311 69 G CA 0.024 45.168 45.100 0.072 0.000 0.813 69 G HN 0.992 nan 8.290 nan 0.000 0.480 70 S N -1.678 114.042 115.700 0.033 0.000 2.548 70 S HA 0.468 4.935 4.470 -0.005 0.000 0.278 70 S C 0.519 175.129 174.600 0.017 0.000 1.150 70 S CA -0.293 57.921 58.200 0.023 0.000 0.907 70 S CB 1.960 65.173 63.200 0.021 0.000 1.108 70 S HN 0.965 nan 8.310 nan 0.000 0.459 71 R N 2.960 123.467 120.500 0.013 0.000 2.235 71 R HA 0.249 4.585 4.340 -0.005 0.000 0.213 71 R C 1.198 177.504 176.300 0.010 0.000 1.059 71 R CA 1.521 57.626 56.100 0.008 0.000 0.997 71 R CB -0.165 30.139 30.300 0.007 0.000 0.884 71 R HN 0.650 nan 8.270 nan 0.000 0.462 72 K N -0.741 119.667 120.400 0.014 0.000 2.459 72 K HA 0.130 4.447 4.320 -0.005 0.000 0.193 72 K C -0.427 176.185 176.600 0.020 0.000 1.030 72 K CA 0.194 56.490 56.287 0.015 0.000 1.026 72 K CB 0.723 33.231 32.500 0.014 0.000 0.809 72 K HN -0.067 nan 8.250 nan 0.000 0.504 73 V N 1.696 121.625 119.914 0.025 0.000 2.417 73 V HA 0.347 4.463 4.120 -0.005 0.000 0.291 73 V C -0.100 176.010 176.094 0.028 0.000 1.024 73 V CA -1.300 61.022 62.300 0.037 0.000 0.861 73 V CB 1.319 33.178 31.823 0.060 0.000 0.985 73 V HN 0.145 nan 8.190 nan 0.000 0.436 74 A N 3.949 126.785 122.820 0.027 0.000 2.488 74 A HA 0.626 4.942 4.320 -0.005 0.000 0.249 74 A C 0.846 178.434 177.584 0.007 0.000 1.083 74 A CA 0.617 52.663 52.037 0.015 0.000 0.768 74 A CB 0.140 19.150 19.000 0.017 0.000 1.017 74 A HN 1.090 nan 8.150 nan 0.000 0.496 75 G N 0.721 109.515 108.800 -0.011 0.000 2.531 75 G HA2 0.409 4.365 3.960 -0.005 0.000 0.281 75 G HA3 0.409 4.365 3.960 -0.005 0.000 0.281 75 G C 0.757 175.642 174.900 -0.025 0.000 1.382 75 G CA -0.589 44.490 45.100 -0.035 0.000 1.045 75 G HN 0.747 nan 8.290 nan 0.000 0.533 76 R N -0.835 119.643 120.500 -0.036 0.000 2.115 76 R HA -0.005 4.332 4.340 -0.005 0.000 0.226 76 R C 1.258 177.548 176.300 -0.016 0.000 1.100 76 R CA 1.319 57.405 56.100 -0.023 0.000 0.980 76 R CB -0.026 30.256 30.300 -0.029 0.000 0.875 76 R HN 0.524 nan 8.270 nan 0.000 0.445 77 N N -0.601 118.087 118.700 -0.020 0.000 2.200 77 N HA 0.173 4.910 4.740 -0.005 0.000 0.224 77 N C -0.195 175.308 175.510 -0.012 0.000 1.179 77 N CA -0.165 52.876 53.050 -0.015 0.000 0.877 77 N CB 1.739 40.216 38.487 -0.016 0.000 1.072 77 N HN 0.147 nan 8.380 nan 0.000 0.519 78 G N 0.894 109.687 108.800 -0.012 0.000 2.337 78 G HA2 0.066 4.022 3.960 -0.005 0.000 0.298 78 G HA3 0.066 4.022 3.960 -0.005 0.000 0.298 78 G C -3.214 171.681 174.900 -0.008 0.000 1.335 78 G CA -0.917 44.178 45.100 -0.009 0.000 0.875 78 G HN -0.257 nan 8.290 nan 0.000 0.579 79 P HA 0.439 nan 4.420 nan 0.000 0.265 79 P C 0.541 177.837 177.300 -0.006 0.000 1.193 79 P CA 2.066 65.165 63.100 -0.002 0.000 0.765 79 P CB 0.871 32.571 31.700 -0.000 0.000 0.823 80 G N 0.470 109.268 108.800 -0.003 0.000 2.785 80 G HA2 0.160 4.117 3.960 -0.005 0.000 0.686 80 G HA3 0.160 4.117 3.960 -0.005 0.000 0.686 80 G C -0.691 174.196 174.900 -0.022 0.000 1.155 80 G CA -0.290 44.806 45.100 -0.007 0.000 0.760 80 G HN 0.742 nan 8.290 nan 0.000 0.624 81 T N -0.053 114.487 114.554 -0.024 0.000 2.739 81 T HA 1.014 5.360 4.350 -0.005 0.000 0.303 81 T C 0.296 174.957 174.700 -0.066 0.000 1.389 81 T CA 0.790 62.845 62.100 -0.074 0.000 1.001 81 T CB 1.430 70.243 68.868 -0.091 0.000 1.436 81 T HN 2.588 nan 8.240 nan 0.000 0.500 82 G N 0.305 108.993 108.800 -0.187 0.000 2.495 82 G HA2 0.640 4.596 3.960 -0.005 0.000 0.294 82 G HA3 0.640 4.596 3.960 -0.005 0.000 0.294 82 G C -2.351 172.352 174.900 -0.328 0.000 1.397 82 G CA -0.597 44.459 45.100 -0.073 0.000 0.790 82 G HN 0.557 nan 8.290 nan 0.000 0.486 83 F N -0.944 119.036 119.950 0.050 0.000 2.599 83 F HA 0.698 5.223 4.527 -0.003 0.000 0.311 83 F C -0.442 175.380 175.800 0.037 0.000 1.076 83 F CA -0.908 57.127 58.000 0.059 0.000 0.937 83 F CB 2.502 41.578 39.000 0.127 0.000 1.282 83 F HN 0.432 nan 8.300 nan 0.000 0.460 84 L N 4.408 125.751 121.223 0.200 0.000 2.298 84 L HA 0.648 4.984 4.340 -0.005 0.000 0.284 84 L C -1.369 175.565 176.870 0.107 0.000 1.013 84 L CA -0.409 54.497 54.840 0.110 0.000 0.824 84 L CB 0.490 42.581 42.059 0.052 0.000 1.221 84 L HN 0.323 nan 8.230 nan 0.000 0.418 85 I N 5.370 125.983 120.570 0.071 0.000 2.404 85 I HA 0.484 4.651 4.170 -0.005 0.000 0.293 85 I C 0.074 176.191 176.117 0.000 0.000 0.992 85 I CA -0.430 60.877 61.300 0.012 0.000 1.149 85 I CB 1.540 39.526 38.000 -0.024 0.000 1.315 85 I HN 0.639 nan 8.210 nan 0.000 0.446 86 R N 3.322 123.814 120.500 -0.013 0.000 2.562 86 R HA 0.815 5.152 4.340 -0.005 0.000 0.298 86 R C -0.079 176.209 176.300 -0.021 0.000 0.961 86 R CA -0.687 55.408 56.100 -0.009 0.000 0.881 86 R CB 2.618 32.917 30.300 -0.002 0.000 1.159 86 R HN 0.920 nan 8.270 nan 0.000 0.450 87 G N 0.097 108.888 108.800 -0.014 0.000 2.488 87 G HA2 0.286 4.243 3.960 -0.005 0.000 0.301 87 G HA3 0.286 4.243 3.960 -0.005 0.000 0.301 87 G C -1.422 173.475 174.900 -0.005 0.000 1.339 87 G CA -0.712 44.377 45.100 -0.018 0.000 0.803 87 G HN 0.501 nan 8.290 nan 0.000 0.482 88 S N -0.930 114.767 115.700 -0.005 0.000 2.489 88 S HA 0.840 5.307 4.470 -0.005 0.000 0.291 88 S C 0.093 174.696 174.600 0.005 0.000 1.151 88 S CA 0.106 58.311 58.200 0.008 0.000 1.082 88 S CB 1.731 64.938 63.200 0.011 0.000 1.019 88 S HN 1.894 nan 8.310 nan 0.000 0.492 89 A N 1.772 124.606 122.820 0.023 0.000 2.337 89 A HA 0.974 5.291 4.320 -0.005 0.000 0.331 89 A C -0.120 177.497 177.584 0.055 0.000 1.137 89 A CA -0.693 51.350 52.037 0.010 0.000 0.807 89 A CB 1.180 20.194 19.000 0.022 0.000 1.250 89 A HN 1.813 nan 8.150 nan 0.000 0.468 90 A N 0.475 123.301 122.820 0.009 0.000 2.574 90 A HA 0.726 5.042 4.320 -0.005 0.000 0.297 90 A C -1.639 175.960 177.584 0.024 0.000 1.062 90 A CA -0.437 51.660 52.037 0.100 0.000 0.686 90 A CB 0.808 19.845 19.000 0.062 0.000 1.285 90 A HN 0.709 nan 8.150 nan 0.000 0.403 91 F N 2.087 122.054 119.950 0.029 0.000 2.411 91 F HA 0.567 5.092 4.527 -0.004 0.000 0.352 91 F C 0.828 176.650 175.800 0.037 0.000 1.123 91 F CA -0.271 57.751 58.000 0.036 0.000 1.044 91 F CB 1.585 40.600 39.000 0.025 0.000 1.135 91 F HN 0.422 nan 8.300 nan 0.000 0.461 92 R N 1.090 121.687 120.500 0.163 0.000 2.532 92 R HA 0.474 4.811 4.340 -0.005 0.000 0.295 92 R C 0.393 176.765 176.300 0.120 0.000 0.968 92 R CA -0.194 55.984 56.100 0.130 0.000 0.916 92 R CB 1.553 31.926 30.300 0.122 0.000 1.124 92 R HN 0.713 nan 8.270 nan 0.000 0.463 93 T N -2.919 111.612 114.554 -0.039 0.000 3.170 93 T HA 0.147 4.494 4.350 -0.005 0.000 0.288 93 T C -0.004 174.381 174.700 -0.525 0.000 0.992 93 T CA -0.469 61.416 62.100 -0.359 0.000 0.909 93 T CB 0.041 68.766 68.868 -0.238 0.000 1.133 93 T HN 0.649 nan 8.240 nan 0.000 0.530 94 D N -0.381 119.911 120.400 -0.181 0.000 2.710 94 D HA 0.463 5.099 4.640 -0.005 0.000 0.276 94 D C 0.133 176.485 176.300 0.086 0.000 1.267 94 D CA 0.229 54.190 54.000 -0.065 0.000 0.772 94 D CB 1.284 42.040 40.800 -0.075 0.000 1.299 94 D HN 0.656 nan 8.370 nan 0.000 0.421 95 G N 0.496 109.357 108.800 0.102 0.000 2.757 95 G HA2 -0.136 3.820 3.960 -0.005 0.000 0.638 95 G HA3 -0.136 3.820 3.960 -0.005 0.000 0.638 95 G C -2.232 172.736 174.900 0.113 0.000 1.344 95 G CA -0.174 44.981 45.100 0.091 0.000 0.855 95 G HN 0.497 nan 8.290 nan 0.000 0.537 96 P HA -0.045 nan 4.420 nan 0.000 0.216 96 P C 1.579 178.906 177.300 0.046 0.000 1.150 96 P CA 1.967 65.095 63.100 0.048 0.000 0.843 96 P CB 0.016 31.734 31.700 0.031 0.000 0.787 97 E N -2.150 118.088 120.200 0.064 0.000 2.150 97 E HA -0.162 4.185 4.350 -0.005 0.000 0.193 97 E C 1.718 178.360 176.600 0.070 0.000 0.985 97 E CA 0.693 57.126 56.400 0.054 0.000 0.814 97 E CB -0.488 29.244 29.700 0.054 0.000 0.752 97 E HN 0.254 nan 8.360 nan 0.000 0.466 98 F N 1.929 121.874 119.950 -0.008 0.000 2.234 98 F HA -0.053 4.471 4.527 -0.006 0.000 0.296 98 F C 2.021 177.812 175.800 -0.015 0.000 1.089 98 F CA 0.936 58.929 58.000 -0.011 0.000 1.343 98 F CB 0.254 39.252 39.000 -0.003 0.000 1.040 98 F HN -0.171 nan 8.300 nan 0.000 0.498 99 E N 0.726 120.897 120.200 -0.048 0.000 2.204 99 E HA -0.160 4.186 4.350 -0.005 0.000 0.195 99 E C 2.361 178.854 176.600 -0.178 0.000 0.990 99 E CA 0.952 57.275 56.400 -0.128 0.000 0.821 99 E CB -0.746 28.951 29.700 -0.006 0.000 0.750 99 E HN 0.484 nan 8.360 nan 0.000 0.477 100 A N 1.188 123.931 122.820 -0.128 0.000 2.024 100 A HA -0.165 4.152 4.320 -0.005 0.000 0.220 100 A C 1.902 179.413 177.584 -0.122 0.000 1.164 100 A CA 1.570 53.550 52.037 -0.095 0.000 0.643 100 A CB -0.381 18.592 19.000 -0.046 0.000 0.806 100 A HN 0.306 nan 8.150 nan 0.000 0.451 101 I N -5.162 115.275 120.570 -0.223 0.000 4.102 101 I HA 0.552 4.719 4.170 -0.005 0.000 0.325 101 I C 1.427 177.361 176.117 -0.306 0.000 1.471 101 I CA -0.025 61.180 61.300 -0.159 0.000 1.133 101 I CB -0.229 37.688 38.000 -0.139 0.000 1.184 101 I HN -0.008 nan 8.210 nan 0.000 0.451 102 A N 2.314 124.836 122.820 -0.497 0.000 2.178 102 A HA -0.144 4.172 4.320 -0.005 0.000 0.218 102 A C 2.399 179.783 177.584 -0.332 0.000 1.157 102 A CA 1.496 53.211 52.037 -0.536 0.000 0.689 102 A CB -0.710 18.028 19.000 -0.437 0.000 0.787 102 A HN 0.657 nan 8.150 nan 0.000 0.465 103 R N -1.334 118.961 120.500 -0.341 0.000 2.193 103 R HA -0.063 4.274 4.340 -0.005 0.000 0.229 103 R C -0.444 175.528 176.300 -0.547 0.000 1.110 103 R CA 0.684 56.531 56.100 -0.422 0.000 0.988 103 R CB -0.619 29.377 30.300 -0.507 0.000 0.871 103 R HN 0.371 nan 8.270 nan 0.000 0.458 104 F N 3.098 122.737 119.950 -0.518 0.000 2.434 104 F HA 0.173 4.696 4.527 -0.007 0.000 0.358 104 F C 1.641 177.021 175.800 -0.699 0.000 1.136 104 F CA -0.657 56.870 58.000 -0.788 0.000 1.157 104 F CB 1.351 39.510 39.000 -1.403 0.000 1.167 104 F HN -0.102 nan 8.300 nan 0.000 0.539 105 K N 5.124 125.356 120.400 -0.280 0.000 2.211 105 K HA -0.183 4.133 4.320 -0.005 0.000 0.204 105 K C 1.574 178.182 176.600 0.013 0.000 1.047 105 K CA 1.707 57.944 56.287 -0.084 0.000 0.935 105 K CB -0.234 32.284 32.500 0.030 0.000 0.728 105 K HN 0.845 nan 8.250 nan 0.000 0.452 106 W N 0.553 121.936 121.300 0.138 0.000 3.180 106 W HA 0.359 5.017 4.660 -0.004 0.000 0.254 106 W C 0.258 176.859 176.519 0.137 0.000 1.318 106 W CA -0.292 57.130 57.345 0.129 0.000 1.608 106 W CB -0.694 28.841 29.460 0.125 0.000 1.124 106 W HN -0.037 nan 8.180 nan 0.000 0.694 107 A N 3.120 125.841 122.820 -0.164 0.000 2.492 107 A HA 0.177 4.494 4.320 -0.005 0.000 0.254 107 A C 1.389 179.109 177.584 0.227 0.000 1.091 107 A CA -0.102 51.904 52.037 -0.052 0.000 0.768 107 A CB 0.130 18.952 19.000 -0.297 0.000 1.028 107 A HN 0.476 nan 8.150 nan 0.000 0.498 108 R N 1.773 122.435 120.500 0.270 0.000 2.335 108 R HA 0.582 4.919 4.340 -0.005 0.000 0.210 108 R C 0.329 176.771 176.300 0.237 0.000 0.892 108 R CA 0.741 56.978 56.100 0.228 0.000 1.048 108 R CB 0.225 30.631 30.300 0.177 0.000 1.067 108 R HN 0.992 nan 8.270 nan 0.000 0.524 109 A N 0.471 123.516 122.820 0.374 0.000 2.511 109 A HA 0.721 5.037 4.320 -0.005 0.000 0.293 109 A C -1.841 175.967 177.584 0.374 0.000 1.098 109 A CA -0.490 51.788 52.037 0.401 0.000 0.643 109 A CB 0.891 20.083 19.000 0.319 0.000 1.302 109 A HN 0.260 nan 8.150 nan 0.000 0.446 110 A N 0.101 123.105 122.820 0.308 0.000 2.319 110 A HA 0.640 4.957 4.320 -0.005 0.000 0.310 110 A C -0.983 176.531 177.584 -0.117 0.000 1.152 110 A CA -0.442 51.645 52.037 0.083 0.000 0.783 110 A CB 0.819 19.883 19.000 0.106 0.000 1.184 110 A HN 1.968 nan 8.150 nan 0.000 0.474 111 L N 4.301 125.353 121.223 -0.284 0.000 2.283 111 L HA 0.556 4.892 4.340 -0.005 0.000 0.287 111 L C -0.803 175.884 176.870 -0.305 0.000 1.073 111 L CA 0.095 54.575 54.840 -0.600 0.000 0.822 111 L CB 0.794 42.482 42.059 -0.618 0.000 1.186 111 L HN 0.359 nan 8.230 nan 0.000 0.436 112 V N 7.306 127.068 119.914 -0.253 0.000 2.350 112 V HA 0.405 4.521 4.120 -0.005 0.000 0.276 112 V C 0.321 176.352 176.094 -0.105 0.000 1.028 112 V CA -0.349 61.878 62.300 -0.122 0.000 0.860 112 V CB 1.092 32.878 31.823 -0.060 0.000 0.990 112 V HN 0.612 nan 8.190 nan 0.000 0.453 113 I N 4.043 124.567 120.570 -0.077 0.000 2.355 113 I HA 0.304 4.470 4.170 -0.005 0.000 0.288 113 I C 0.266 176.357 176.117 -0.044 0.000 0.999 113 I CA -0.100 61.165 61.300 -0.058 0.000 1.163 113 I CB 1.749 39.716 38.000 -0.054 0.000 1.316 113 I HN 0.495 nan 8.210 nan 0.000 0.454 114 T N 5.999 120.532 114.554 -0.034 0.000 2.727 114 T HA 0.249 4.596 4.350 -0.005 0.000 0.298 114 T C 0.218 174.894 174.700 -0.040 0.000 0.942 114 T CA -0.407 61.674 62.100 -0.031 0.000 0.997 114 T CB 0.760 69.617 68.868 -0.018 0.000 0.917 114 T HN 0.172 nan 8.240 nan 0.000 0.487 115 V N 4.949 124.825 119.914 -0.062 0.000 2.529 115 V HA 0.051 4.168 4.120 -0.005 0.000 0.292 115 V C 1.238 177.298 176.094 -0.058 0.000 1.028 115 V CA 0.139 62.392 62.300 -0.080 0.000 1.074 115 V CB 1.043 32.781 31.823 -0.142 0.000 0.958 115 V HN 0.788 nan 8.190 nan 0.000 0.481 116 V N 3.182 123.068 119.914 -0.046 0.000 3.379 116 V HA 0.160 4.277 4.120 -0.005 0.000 0.249 116 V C 0.684 176.760 176.094 -0.031 0.000 1.184 116 V CA 1.161 63.443 62.300 -0.030 0.000 1.106 116 V CB 0.779 32.592 31.823 -0.017 0.000 0.826 116 V HN 0.985 nan 8.190 nan 0.000 0.465 117 S N -0.446 115.231 115.700 -0.038 0.000 2.537 117 S HA 0.828 5.294 4.470 -0.005 0.000 0.271 117 S C -0.969 173.609 174.600 -0.037 0.000 1.148 117 S CA -0.063 58.120 58.200 -0.028 0.000 0.868 117 S CB 2.217 65.412 63.200 -0.007 0.000 1.115 117 S HN 0.664 nan 8.310 nan 0.000 0.461 118 A N 1.662 124.469 122.820 -0.021 0.000 2.385 118 A HA 0.756 5.072 4.320 -0.005 0.000 0.290 118 A C -0.764 176.902 177.584 0.137 0.000 1.094 118 A CA -0.547 51.497 52.037 0.011 0.000 0.729 118 A CB 1.033 19.948 19.000 -0.142 0.000 1.194 118 A HN 0.789 nan 8.150 nan 0.000 0.442 119 E N 1.493 121.804 120.200 0.185 0.000 2.176 119 E HA 0.259 4.606 4.350 -0.005 0.000 0.267 119 E C -0.724 175.924 176.600 0.080 0.000 0.893 119 E CA -0.533 55.947 56.400 0.134 0.000 0.761 119 E CB 1.981 31.710 29.700 0.049 0.000 1.133 119 E HN 0.723 nan 8.360 nan 0.000 0.409 120 Q N 2.116 121.854 119.800 -0.104 0.000 2.323 120 Q HA 0.075 4.412 4.340 -0.005 0.000 0.257 120 Q C 0.307 176.117 176.000 -0.316 0.000 1.022 120 Q CA -0.021 55.406 55.803 -0.627 0.000 0.919 120 Q CB 0.467 28.857 28.738 -0.581 0.000 1.220 120 Q HN 0.609 nan 8.270 nan 0.000 0.427 121 T N 0.984 115.364 114.554 -0.290 0.000 3.188 121 T HA 0.243 4.589 4.350 -0.005 0.000 0.250 121 T C 0.174 174.793 174.700 -0.135 0.000 1.077 121 T CA -0.117 61.892 62.100 -0.152 0.000 0.967 121 T CB 0.185 68.998 68.868 -0.093 0.000 1.006 121 T HN 0.488 nan 8.240 nan 0.000 0.552 122 K N 0.000 120.295 120.400 -0.175 0.000 2.780 122 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 122 K CA 0.000 56.215 56.287 -0.121 0.000 0.838 122 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543