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 2d01_1_A DATA FIRST_RESID 2 DATA SEQUENCE EHVAFGSEDI ENTLAKMDDG QLDGLAFGAI QLDGDGNILQ YNAAEGDITG DATA SEQUENCE RDPKQVIGKN FFKDVAPCTD SPEFYGKFKE GVASGNLNTM FEYTFDYQMT DATA SEQUENCE PTKVKVHMKK ALSGDSYWVF VKRV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.506 176.600 -0.156 0.000 1.382 2 E CA 0.000 56.340 56.400 -0.100 0.000 0.976 2 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 3 H N 0.333 119.391 119.070 -0.019 0.000 2.764 3 H HA 0.375 4.940 4.556 0.015 0.000 0.341 3 H C -0.562 174.762 175.328 -0.006 0.000 1.072 3 H CA 0.522 56.563 56.048 -0.012 0.000 1.444 3 H CB 1.335 31.095 29.762 -0.004 0.000 1.458 3 H HN 0.190 nan 8.280 nan 0.000 0.572 4 V N 2.160 122.151 119.914 0.129 0.000 2.760 4 V HA 0.597 4.726 4.120 0.015 0.000 0.309 4 V C -0.767 175.449 176.094 0.203 0.000 1.077 4 V CA -0.650 61.713 62.300 0.106 0.000 0.910 4 V CB 1.652 33.500 31.823 0.041 0.000 1.008 4 V HN 0.942 nan 8.190 nan 0.000 0.424 5 A N 5.531 128.408 122.820 0.096 0.000 2.310 5 A HA 0.693 5.022 4.320 0.015 0.000 0.299 5 A C -0.429 177.071 177.584 -0.140 0.000 1.147 5 A CA -0.486 51.598 52.037 0.079 0.000 0.818 5 A CB 0.422 19.433 19.000 0.019 0.000 1.096 5 A HN 1.235 nan 8.150 nan 0.000 0.495 6 F N 2.268 121.966 119.950 -0.419 0.000 2.623 6 F HA 0.352 4.889 4.527 0.017 0.000 0.383 6 F C 1.434 176.951 175.800 -0.473 0.000 1.077 6 F CA 1.687 59.193 58.000 -0.824 0.000 1.268 6 F CB 0.307 38.966 39.000 -0.569 0.000 1.053 6 F HN 1.231 nan 8.300 nan 0.000 0.571 7 G N 2.995 111.189 108.800 -1.010 0.000 2.159 7 G HA2 -0.270 3.698 3.960 0.015 0.000 0.256 7 G HA3 -0.270 3.698 3.960 0.015 0.000 0.256 7 G C 0.296 174.952 174.900 -0.406 0.000 0.977 7 G CA 0.133 44.795 45.100 -0.730 0.000 0.652 7 G HN 0.849 nan 8.290 nan 0.000 0.531 8 S N -0.135 115.368 115.700 -0.328 0.000 2.560 8 S HA 0.260 4.739 4.470 0.015 0.000 0.284 8 S C 1.367 175.888 174.600 -0.131 0.000 1.327 8 S CA 0.499 58.585 58.200 -0.189 0.000 1.055 8 S CB 1.550 64.655 63.200 -0.159 0.000 0.868 8 S HN 0.526 nan 8.310 nan 0.000 0.506 9 E N 1.410 121.559 120.200 -0.086 0.000 2.204 9 E HA -0.212 4.147 4.350 0.015 0.000 0.195 9 E C 0.331 176.920 176.600 -0.018 0.000 0.990 9 E CA 1.392 57.766 56.400 -0.044 0.000 0.821 9 E CB 0.080 29.759 29.700 -0.035 0.000 0.750 9 E HN 0.746 nan 8.360 nan 0.000 0.477 10 D N -0.198 120.181 120.400 -0.034 0.000 2.593 10 D HA -0.024 4.625 4.640 0.015 0.000 0.241 10 D C 1.260 177.533 176.300 -0.045 0.000 1.257 10 D CA -0.345 53.644 54.000 -0.020 0.000 0.828 10 D CB -0.157 40.636 40.800 -0.013 0.000 1.049 10 D HN 0.187 nan 8.370 nan 0.000 0.490 11 I N 1.908 122.424 120.570 -0.090 0.000 2.315 11 I HA -0.276 3.903 4.170 0.015 0.000 0.251 11 I C 2.114 178.137 176.117 -0.158 0.000 1.125 11 I CA 1.634 62.819 61.300 -0.192 0.000 1.392 11 I CB -0.066 37.696 38.000 -0.397 0.000 1.065 11 I HN 0.133 nan 8.210 nan 0.000 0.424 12 E N -0.033 120.143 120.200 -0.039 0.000 2.274 12 E HA -0.266 4.093 4.350 0.015 0.000 0.194 12 E C 1.735 178.383 176.600 0.080 0.000 0.996 12 E CA 1.576 58.014 56.400 0.062 0.000 0.840 12 E CB -1.116 28.706 29.700 0.203 0.000 0.772 12 E HN 0.707 nan 8.360 nan 0.000 0.491 13 N N 0.657 119.377 118.700 0.034 0.000 2.135 13 N HA -0.098 4.651 4.740 0.015 0.000 0.186 13 N C 1.655 177.176 175.510 0.019 0.000 1.027 13 N CA 2.351 55.422 53.050 0.034 0.000 0.849 13 N CB -0.011 38.487 38.487 0.017 0.000 1.002 13 N HN 0.085 nan 8.380 nan 0.000 0.425 14 T N 0.882 115.425 114.554 -0.018 0.000 2.708 14 T HA -0.047 4.312 4.350 0.015 0.000 0.266 14 T C 1.674 176.356 174.700 -0.031 0.000 1.037 14 T CA 0.621 62.703 62.100 -0.030 0.000 1.146 14 T CB -0.197 68.638 68.868 -0.055 0.000 0.865 14 T HN 0.164 nan 8.240 nan 0.000 0.435 15 L N 0.881 122.059 121.223 -0.075 0.000 2.291 15 L HA 0.072 4.421 4.340 0.015 0.000 0.214 15 L C 2.899 179.848 176.870 0.131 0.000 1.120 15 L CA 0.969 55.759 54.840 -0.084 0.000 0.799 15 L CB -1.161 40.626 42.059 -0.454 0.000 0.925 15 L HN 0.272 nan 8.230 nan 0.000 0.446 16 A N 0.258 123.180 122.820 0.170 0.000 2.024 16 A HA -0.209 4.119 4.320 0.015 0.000 0.220 16 A C 2.117 179.775 177.584 0.124 0.000 1.164 16 A CA 1.389 53.544 52.037 0.196 0.000 0.643 16 A CB -0.258 18.830 19.000 0.147 0.000 0.806 16 A HN 0.382 nan 8.150 nan 0.000 0.451 17 K N -1.128 119.319 120.400 0.078 0.000 2.444 17 K HA 0.223 4.552 4.320 0.015 0.000 0.193 17 K C 0.039 176.667 176.600 0.047 0.000 1.024 17 K CA 0.080 56.397 56.287 0.050 0.000 1.077 17 K CB 0.088 32.604 32.500 0.027 0.000 0.833 17 K HN 0.481 nan 8.250 nan 0.000 0.517 18 M N 2.103 121.742 119.600 0.066 0.000 2.264 18 M HA 0.107 4.596 4.480 0.015 0.000 0.352 18 M C -0.328 176.014 176.300 0.069 0.000 1.173 18 M CA -0.636 54.694 55.300 0.050 0.000 1.075 18 M CB 1.248 33.867 32.600 0.032 0.000 1.621 18 M HN 0.033 nan 8.290 nan 0.000 0.457 19 D N 1.299 121.726 120.400 0.044 0.000 2.478 19 D HA 0.075 4.724 4.640 0.015 0.000 0.269 19 D C 0.404 176.734 176.300 0.050 0.000 1.232 19 D CA -0.306 53.722 54.000 0.046 0.000 1.059 19 D CB 0.157 40.975 40.800 0.029 0.000 1.104 19 D HN 0.683 nan 8.370 nan 0.000 0.566 20 D N -0.724 119.705 120.400 0.048 0.000 2.104 20 D HA -0.132 4.517 4.640 0.015 0.000 0.194 20 D C 2.019 178.338 176.300 0.032 0.000 0.994 20 D CA 1.453 55.483 54.000 0.051 0.000 0.830 20 D CB -0.721 40.107 40.800 0.046 0.000 0.959 20 D HN 0.475 nan 8.370 nan 0.000 0.452 21 G N -0.295 108.515 108.800 0.018 0.000 2.418 21 G HA2 -0.288 3.680 3.960 0.015 0.000 0.217 21 G HA3 -0.288 3.680 3.960 0.015 0.000 0.217 21 G C 1.689 176.580 174.900 -0.015 0.000 1.158 21 G CA 0.735 45.836 45.100 0.002 0.000 0.771 21 G HN 0.317 nan 8.290 nan 0.000 0.545 22 Q N -0.308 119.482 119.800 -0.015 0.000 2.046 22 Q HA 0.057 4.406 4.340 0.015 0.000 0.200 22 Q C 2.698 178.664 176.000 -0.056 0.000 0.975 22 Q CA 0.864 56.644 55.803 -0.039 0.000 0.836 22 Q CB -0.270 28.451 28.738 -0.028 0.000 0.896 22 Q HN 0.430 nan 8.270 nan 0.000 0.428 23 L N 0.902 122.113 121.223 -0.020 0.000 2.079 23 L HA -0.239 4.109 4.340 0.015 0.000 0.210 23 L C 1.720 178.554 176.870 -0.060 0.000 1.081 23 L CA 0.939 55.762 54.840 -0.028 0.000 0.752 23 L CB -0.432 41.669 42.059 0.069 0.000 0.896 23 L HN 0.197 nan 8.230 nan 0.000 0.433 24 D N 0.007 120.390 120.400 -0.027 0.000 2.263 24 D HA -0.110 4.539 4.640 0.015 0.000 0.208 24 D C 1.998 178.259 176.300 -0.064 0.000 0.971 24 D CA 1.295 55.279 54.000 -0.028 0.000 0.867 24 D CB -0.129 40.670 40.800 -0.001 0.000 0.929 24 D HN 0.367 nan 8.370 nan 0.000 0.492 25 G N -0.295 108.452 108.800 -0.088 0.000 2.985 25 G HA2 0.123 4.092 3.960 0.015 0.000 0.209 25 G HA3 0.123 4.092 3.960 0.015 0.000 0.209 25 G C 0.691 175.495 174.900 -0.161 0.000 1.165 25 G CA -0.275 44.762 45.100 -0.104 0.000 0.776 25 G HN 0.166 nan 8.290 nan 0.000 0.541 26 L N 0.379 121.450 121.223 -0.252 0.000 2.467 26 L HA 0.254 4.603 4.340 0.015 0.000 0.270 26 L C 1.939 178.589 176.870 -0.366 0.000 1.205 26 L CA -0.338 54.233 54.840 -0.449 0.000 0.828 26 L CB 0.979 42.525 42.059 -0.855 0.000 1.101 26 L HN 0.118 nan 8.230 nan 0.000 0.479 27 A N 2.702 125.338 122.820 -0.307 0.000 2.168 27 A HA 0.074 4.402 4.320 0.015 0.000 0.215 27 A C 0.336 177.936 177.584 0.027 0.000 1.152 27 A CA 0.643 52.647 52.037 -0.055 0.000 0.716 27 A CB -0.516 18.552 19.000 0.112 0.000 0.794 27 A HN 0.576 nan 8.150 nan 0.000 0.465 28 F N -3.561 116.420 119.950 0.051 0.000 2.620 28 F HA 0.739 5.274 4.527 0.013 0.000 0.320 28 F C 0.425 176.294 175.800 0.115 0.000 1.069 28 F CA -1.539 56.517 58.000 0.093 0.000 0.953 28 F CB 0.470 39.600 39.000 0.218 0.000 1.322 28 F HN -0.021 nan 8.300 nan 0.000 0.479 29 G N 0.219 109.223 108.800 0.341 0.000 2.441 29 G HA2 0.497 4.466 3.960 0.015 0.000 0.243 29 G HA3 0.497 4.466 3.960 0.015 0.000 0.243 29 G C -1.174 173.973 174.900 0.412 0.000 1.281 29 G CA -0.102 45.136 45.100 0.230 0.000 0.854 29 G HN 1.141 nan 8.290 nan 0.000 0.560 30 A N 2.142 125.098 122.820 0.227 0.000 2.375 30 A HA 0.716 5.045 4.320 0.015 0.000 0.295 30 A C -0.572 177.110 177.584 0.163 0.000 1.066 30 A CA -0.548 51.715 52.037 0.377 0.000 0.722 30 A CB 1.068 20.324 19.000 0.427 0.000 1.206 30 A HN 0.653 nan 8.150 nan 0.000 0.435 31 I N 1.321 121.961 120.570 0.116 0.000 2.509 31 I HA 0.432 4.611 4.170 0.015 0.000 0.293 31 I C -0.128 175.994 176.117 0.007 0.000 1.020 31 I CA -0.456 60.834 61.300 -0.015 0.000 1.088 31 I CB 2.288 40.152 38.000 -0.227 0.000 1.267 31 I HN 0.762 nan 8.210 nan 0.000 0.430 32 Q N 6.040 125.771 119.800 -0.115 0.000 2.316 32 Q HA 0.669 5.018 4.340 0.015 0.000 0.264 32 Q C -1.738 174.127 176.000 -0.225 0.000 0.987 32 Q CA -0.639 54.925 55.803 -0.398 0.000 0.852 32 Q CB 1.900 30.175 28.738 -0.773 0.000 1.287 32 Q HN 0.590 nan 8.270 nan 0.000 0.448 33 L N 2.674 123.811 121.223 -0.143 0.000 2.333 33 L HA 0.468 4.816 4.340 0.015 0.000 0.269 33 L C -0.150 176.817 176.870 0.161 0.000 1.010 33 L CA -1.139 53.706 54.840 0.008 0.000 0.818 33 L CB 1.606 43.689 42.059 0.040 0.000 1.306 33 L HN 0.782 nan 8.230 nan 0.000 0.430 34 D N 0.622 121.127 120.400 0.175 0.000 2.447 34 D HA 0.113 4.762 4.640 0.015 0.000 0.265 34 D C 1.194 177.768 176.300 0.458 0.000 1.250 34 D CA -0.249 53.905 54.000 0.257 0.000 1.046 34 D CB 0.749 41.629 40.800 0.133 0.000 1.095 34 D HN 0.559 nan 8.370 nan 0.000 0.555 35 G N -1.119 107.925 108.800 0.406 0.000 2.470 35 G HA2 -0.195 3.774 3.960 0.015 0.000 0.220 35 G HA3 -0.195 3.774 3.960 0.015 0.000 0.220 35 G C 0.772 175.849 174.900 0.294 0.000 1.121 35 G CA 0.417 45.671 45.100 0.258 0.000 0.766 35 G HN 0.499 nan 8.290 nan 0.000 0.553 36 D N -0.015 120.553 120.400 0.279 0.000 2.339 36 D HA 0.185 4.834 4.640 0.015 0.000 0.217 36 D C 1.929 178.414 176.300 0.308 0.000 1.050 36 D CA 0.771 54.929 54.000 0.263 0.000 0.856 36 D CB 0.149 41.047 40.800 0.163 0.000 0.922 36 D HN 0.355 nan 8.370 nan 0.000 0.518 37 G N 1.176 110.184 108.800 0.346 0.000 2.141 37 G HA2 -0.254 3.714 3.960 0.015 0.000 0.242 37 G HA3 -0.254 3.714 3.960 0.015 0.000 0.242 37 G C 0.171 175.100 174.900 0.049 0.000 0.982 37 G CA -0.431 44.785 45.100 0.193 0.000 0.662 37 G HN 0.199 nan 8.290 nan 0.000 0.527 38 N N 0.230 118.975 118.700 0.076 0.000 2.530 38 N HA 0.369 5.118 4.740 0.015 0.000 0.273 38 N C 0.632 176.143 175.510 0.002 0.000 1.173 38 N CA -0.040 53.026 53.050 0.027 0.000 0.967 38 N CB 0.901 39.409 38.487 0.035 0.000 1.109 38 N HN 0.309 nan 8.380 nan 0.000 0.453 39 I N 2.855 123.419 120.570 -0.011 0.000 2.379 39 I HA 0.004 4.183 4.170 0.015 0.000 0.290 39 I C 1.509 177.621 176.117 -0.008 0.000 1.063 39 I CA -0.123 61.171 61.300 -0.010 0.000 1.351 39 I CB 0.602 38.618 38.000 0.026 0.000 1.410 39 I HN 0.364 nan 8.210 nan 0.000 0.505 40 L N 5.353 126.558 121.223 -0.030 0.000 2.221 40 L HA 0.157 4.506 4.340 0.015 0.000 0.202 40 L C 0.661 177.523 176.870 -0.013 0.000 1.074 40 L CA 0.664 55.480 54.840 -0.040 0.000 0.795 40 L CB -0.167 41.834 42.059 -0.097 0.000 0.960 40 L HN 0.622 nan 8.230 nan 0.000 0.458 41 Q N -1.377 118.425 119.800 0.003 0.000 2.421 41 Q HA 0.454 4.803 4.340 0.015 0.000 0.280 41 Q C -1.873 174.243 176.000 0.193 0.000 1.085 41 Q CA -0.633 55.221 55.803 0.085 0.000 0.807 41 Q CB 3.188 31.974 28.738 0.080 0.000 1.405 41 Q HN -0.033 nan 8.270 nan 0.000 0.419 42 Y N 2.111 122.449 120.300 0.062 0.000 2.313 42 Y HA 0.198 4.756 4.550 0.013 0.000 0.320 42 Y C -1.220 174.731 175.900 0.086 0.000 1.171 42 Y CA -0.836 57.308 58.100 0.074 0.000 1.093 42 Y CB 1.014 39.501 38.460 0.045 0.000 1.224 42 Y HN 0.817 nan 8.280 nan 0.000 0.421 43 N N 3.189 121.918 118.700 0.048 0.000 2.413 43 N HA 0.419 5.168 4.740 0.015 0.000 0.266 43 N C 0.743 176.302 175.510 0.082 0.000 1.238 43 N CA 0.148 53.242 53.050 0.073 0.000 0.972 43 N CB 1.254 39.757 38.487 0.027 0.000 1.210 43 N HN 0.650 nan 8.380 nan 0.000 0.547 44 A N 0.185 123.045 122.820 0.066 0.000 1.933 44 A HA 0.042 4.370 4.320 0.015 0.000 0.218 44 A C 2.165 179.781 177.584 0.053 0.000 1.175 44 A CA 2.087 54.167 52.037 0.071 0.000 0.628 44 A CB -1.380 17.646 19.000 0.042 0.000 0.814 44 A HN 0.888 nan 8.150 nan 0.000 0.444 45 A N -0.248 122.578 122.820 0.011 0.000 1.933 45 A HA -0.154 4.175 4.320 0.015 0.000 0.218 45 A C 1.962 179.571 177.584 0.041 0.000 1.175 45 A CA 2.136 54.181 52.037 0.013 0.000 0.628 45 A CB -0.437 18.546 19.000 -0.028 0.000 0.814 45 A HN 0.559 nan 8.150 nan 0.000 0.444 46 E N -0.015 120.182 120.200 -0.005 0.000 2.047 46 E HA -0.042 4.316 4.350 0.015 0.000 0.191 46 E C 2.003 178.667 176.600 0.106 0.000 0.987 46 E CA 1.548 57.923 56.400 -0.040 0.000 0.799 46 E CB -0.805 28.634 29.700 -0.434 0.000 0.752 46 E HN 0.387 nan 8.360 nan 0.000 0.449 47 G N 0.258 109.182 108.800 0.208 0.000 2.450 47 G HA2 -0.258 3.711 3.960 0.015 0.000 0.220 47 G HA3 -0.258 3.711 3.960 0.015 0.000 0.220 47 G C 1.149 176.149 174.900 0.166 0.000 1.130 47 G CA 1.012 46.285 45.100 0.290 0.000 0.760 47 G HN 0.250 nan 8.290 nan 0.000 0.557 48 D N 0.358 120.830 120.400 0.119 0.000 2.219 48 D HA -0.026 4.622 4.640 0.015 0.000 0.205 48 D C 2.417 178.776 176.300 0.099 0.000 0.970 48 D CA 0.383 54.436 54.000 0.089 0.000 0.851 48 D CB 0.016 40.854 40.800 0.064 0.000 0.943 48 D HN 0.413 nan 8.370 nan 0.000 0.488 49 I N 0.287 120.933 120.570 0.127 0.000 2.480 49 I HA -0.135 4.044 4.170 0.015 0.000 0.251 49 I C 2.155 178.377 176.117 0.175 0.000 1.124 49 I CA 1.296 62.686 61.300 0.150 0.000 1.444 49 I CB 0.019 38.132 38.000 0.188 0.000 1.098 49 I HN 0.032 nan 8.210 nan 0.000 0.428 50 T N -3.182 111.488 114.554 0.193 0.000 2.985 50 T HA 0.306 4.665 4.350 0.015 0.000 0.254 50 T C 1.556 176.329 174.700 0.123 0.000 1.021 50 T CA 0.455 62.668 62.100 0.189 0.000 0.957 50 T CB 0.790 69.800 68.868 0.237 0.000 1.047 50 T HN 0.428 nan 8.240 nan 0.000 0.511 51 G N 1.708 110.575 108.800 0.112 0.000 2.168 51 G HA2 -0.268 3.701 3.960 0.015 0.000 0.263 51 G HA3 -0.268 3.701 3.960 0.015 0.000 0.263 51 G C 0.087 175.017 174.900 0.050 0.000 0.977 51 G CA -0.030 45.110 45.100 0.067 0.000 0.659 51 G HN 0.663 nan 8.290 nan 0.000 0.533 52 R N 0.586 121.136 120.500 0.082 0.000 2.441 52 R HA 0.497 4.846 4.340 0.015 0.000 0.284 52 R C -0.055 176.246 176.300 0.002 0.000 1.070 52 R CA -0.630 55.470 56.100 0.001 0.000 1.047 52 R CB 0.637 30.897 30.300 -0.067 0.000 1.016 52 R HN 0.229 nan 8.270 nan 0.000 0.477 53 D N 3.376 123.741 120.400 -0.058 0.000 2.325 53 D HA 0.131 4.780 4.640 0.015 0.000 0.251 53 D C -1.702 174.541 176.300 -0.094 0.000 1.196 53 D CA -2.229 51.748 54.000 -0.037 0.000 0.866 53 D CB 1.308 42.084 40.800 -0.041 0.000 1.101 53 D HN 0.191 nan 8.370 nan 0.000 0.476 54 P HA -0.136 nan 4.420 nan 0.000 0.218 54 P C 1.011 178.297 177.300 -0.024 0.000 1.148 54 P CA 1.027 64.148 63.100 0.035 0.000 0.822 54 P CB 0.303 32.142 31.700 0.232 0.000 0.784 55 K N -0.753 119.639 120.400 -0.013 0.000 2.288 55 K HA -0.022 4.306 4.320 0.015 0.000 0.201 55 K C 1.711 178.284 176.600 -0.044 0.000 1.048 55 K CA 1.040 57.318 56.287 -0.014 0.000 0.956 55 K CB -0.217 32.281 32.500 -0.003 0.000 0.746 55 K HN 0.268 nan 8.250 nan 0.000 0.461 56 Q N -0.056 119.697 119.800 -0.079 0.000 2.378 56 Q HA 0.027 4.376 4.340 0.015 0.000 0.216 56 Q C 1.938 177.864 176.000 -0.125 0.000 0.892 56 Q CA 0.414 56.166 55.803 -0.086 0.000 0.931 56 Q CB 0.368 29.063 28.738 -0.072 0.000 1.086 56 Q HN 0.231 nan 8.270 nan 0.000 0.528 57 V N -2.076 117.713 119.914 -0.208 0.000 3.306 57 V HA 0.080 4.209 4.120 0.015 0.000 0.264 57 V C 1.042 177.041 176.094 -0.158 0.000 1.149 57 V CA -0.077 62.074 62.300 -0.248 0.000 1.143 57 V CB -0.380 31.145 31.823 -0.497 0.000 0.767 57 V HN -0.016 nan 8.190 nan 0.000 0.476 58 I N 2.781 123.287 120.570 -0.107 0.000 2.741 58 I HA 0.364 4.543 4.170 0.015 0.000 0.288 58 I C 1.636 177.729 176.117 -0.041 0.000 1.192 58 I CA 1.626 62.899 61.300 -0.045 0.000 1.426 58 I CB -0.550 37.439 38.000 -0.018 0.000 1.367 58 I HN 0.535 nan 8.210 nan 0.000 0.563 59 G N 5.525 114.308 108.800 -0.028 0.000 2.234 59 G HA2 -0.208 3.760 3.960 0.015 0.000 0.235 59 G HA3 -0.208 3.760 3.960 0.015 0.000 0.235 59 G C 0.565 175.447 174.900 -0.029 0.000 0.997 59 G CA -0.351 44.736 45.100 -0.023 0.000 0.623 59 G HN 0.482 nan 8.290 nan 0.000 0.514 60 K N 0.872 121.244 120.400 -0.046 0.000 2.138 60 K HA 0.269 4.598 4.320 0.015 0.000 0.251 60 K C 0.040 176.610 176.600 -0.049 0.000 1.015 60 K CA -0.675 55.579 56.287 -0.055 0.000 0.917 60 K CB 0.446 32.897 32.500 -0.082 0.000 1.021 60 K HN 0.288 nan 8.250 nan 0.000 0.485 61 N N 1.644 120.306 118.700 -0.064 0.000 2.419 61 N HA 0.016 4.765 4.740 0.015 0.000 0.264 61 N C 0.605 176.025 175.510 -0.150 0.000 1.031 61 N CA -0.049 52.959 53.050 -0.070 0.000 0.951 61 N CB 0.408 38.867 38.487 -0.048 0.000 1.101 61 N HN 0.394 nan 8.380 nan 0.000 0.488 62 F N 4.510 124.226 119.950 -0.391 0.000 2.102 62 F HA -0.101 4.436 4.527 0.015 0.000 0.298 62 F C 1.080 176.437 175.800 -0.738 0.000 1.105 62 F CA 1.607 59.232 58.000 -0.624 0.000 1.239 62 F CB -0.071 38.392 39.000 -0.896 0.000 0.991 62 F HN 0.507 nan 8.300 nan 0.000 0.474 63 F N 0.230 119.929 119.950 -0.418 0.000 2.335 63 F HA 0.044 4.577 4.527 0.011 0.000 0.296 63 F C 2.401 177.891 175.800 -0.517 0.000 1.091 63 F CA 1.082 58.693 58.000 -0.650 0.000 1.399 63 F CB -0.767 37.598 39.000 -1.057 0.000 1.067 63 F HN -0.112 nan 8.300 nan 0.000 0.520 64 K N -0.076 120.188 120.400 -0.227 0.000 2.098 64 K HA -0.076 4.253 4.320 0.015 0.000 0.203 64 K C 0.974 177.440 176.600 -0.224 0.000 1.051 64 K CA 1.530 57.708 56.287 -0.182 0.000 0.957 64 K CB 0.071 32.509 32.500 -0.104 0.000 0.738 64 K HN 0.127 nan 8.250 nan 0.000 0.447 65 D N -0.563 119.693 120.400 -0.239 0.000 2.597 65 D HA -0.003 4.646 4.640 0.015 0.000 0.261 65 D C 1.883 178.045 176.300 -0.231 0.000 1.023 65 D CA 0.468 54.348 54.000 -0.200 0.000 0.927 65 D CB 0.446 41.170 40.800 -0.126 0.000 1.168 65 D HN -0.019 nan 8.370 nan 0.000 0.491 66 V N 1.008 120.732 119.914 -0.317 0.000 2.500 66 V HA 0.150 4.279 4.120 0.015 0.000 0.243 66 V C 1.223 177.068 176.094 -0.416 0.000 1.039 66 V CA 1.263 63.382 62.300 -0.302 0.000 1.053 66 V CB 0.031 31.677 31.823 -0.295 0.000 0.695 66 V HN 0.176 nan 8.190 nan 0.000 0.463 67 A N 0.285 122.644 122.820 -0.768 0.000 3.297 67 A HA 0.504 4.833 4.320 0.015 0.000 0.304 67 A C -1.458 175.711 177.584 -0.693 0.000 0.963 67 A CA -0.799 50.707 52.037 -0.886 0.000 0.935 67 A CB 0.227 18.172 19.000 -1.759 0.000 1.093 67 A HN 0.309 nan 8.150 nan 0.000 0.480 68 P HA -0.151 nan 4.420 nan 0.000 0.220 68 P C 1.698 178.849 177.300 -0.249 0.000 1.148 68 P CA 1.633 64.473 63.100 -0.433 0.000 0.803 68 P CB -0.400 30.956 31.700 -0.573 0.000 0.782 69 C N -1.123 118.069 119.300 -0.180 0.000 2.437 69 C HA 0.008 4.477 4.460 0.015 0.000 0.283 69 C C 2.490 177.598 174.990 0.196 0.000 1.424 69 C CA 1.177 60.224 59.018 0.048 0.000 1.782 69 C CB -2.456 25.378 27.740 0.156 0.000 1.833 69 C HN 0.346 nan 8.230 nan 0.000 0.532 70 T N -3.217 111.298 114.554 -0.065 0.000 3.107 70 T HA 0.044 4.403 4.350 0.015 0.000 0.249 70 T C 0.326 175.047 174.700 0.034 0.000 1.096 70 T CA 0.651 62.630 62.100 -0.202 0.000 1.012 70 T CB -0.550 67.726 68.868 -0.987 0.000 0.977 70 T HN 0.501 nan 8.240 nan 0.000 0.527 71 D N 3.012 123.440 120.400 0.047 0.000 2.470 71 D HA 0.331 4.980 4.640 0.015 0.000 0.226 71 D C -0.356 176.059 176.300 0.192 0.000 1.196 71 D CA -0.026 54.049 54.000 0.126 0.000 0.979 71 D CB -0.221 40.583 40.800 0.006 0.000 1.059 71 D HN 0.566 nan 8.370 nan 0.000 0.515 72 S N 1.938 117.788 115.700 0.249 0.000 2.567 72 S HA 0.444 4.922 4.470 0.015 0.000 0.270 72 S C -2.510 172.182 174.600 0.153 0.000 1.152 72 S CA -1.080 57.240 58.200 0.201 0.000 0.835 72 S CB 1.764 65.132 63.200 0.279 0.000 1.115 72 S HN -0.039 nan 8.310 nan 0.000 0.459 73 P HA -0.012 nan 4.420 nan 0.000 0.218 73 P C 0.771 178.085 177.300 0.023 0.000 1.148 73 P CA 1.271 64.382 63.100 0.020 0.000 0.822 73 P CB 0.000 31.703 31.700 0.005 0.000 0.784 74 E N -2.702 117.549 120.200 0.085 0.000 2.338 74 E HA -0.069 4.290 4.350 0.015 0.000 0.197 74 E C 1.257 177.759 176.600 -0.164 0.000 1.007 74 E CA 0.814 57.221 56.400 0.011 0.000 0.849 74 E CB -0.369 29.451 29.700 0.199 0.000 0.774 74 E HN 0.278 nan 8.360 nan 0.000 0.506 75 F N -1.879 118.000 119.950 -0.118 0.000 2.043 75 F HA 0.105 4.639 4.527 0.012 0.000 0.236 75 F C 1.559 177.432 175.800 0.122 0.000 1.117 75 F CA -0.372 57.573 58.000 -0.092 0.000 1.263 75 F CB -0.752 38.153 39.000 -0.158 0.000 1.642 75 F HN -0.092 nan 8.300 nan 0.000 0.518 76 Y N 1.676 122.149 120.300 0.289 0.000 2.193 76 Y HA -0.037 4.520 4.550 0.012 0.000 0.285 76 Y C 2.259 178.099 175.900 -0.099 0.000 1.166 76 Y CA 1.781 59.731 58.100 -0.249 0.000 1.181 76 Y CB -1.076 37.047 38.460 -0.562 0.000 0.976 76 Y HN 0.209 nan 8.280 nan 0.000 0.520 77 G N -0.064 108.696 108.800 -0.067 0.000 2.440 77 G HA2 -0.273 3.696 3.960 0.015 0.000 0.218 77 G HA3 -0.273 3.696 3.960 0.015 0.000 0.218 77 G C 1.815 176.664 174.900 -0.085 0.000 1.154 77 G CA 0.972 45.976 45.100 -0.160 0.000 0.767 77 G HN 0.400 nan 8.290 nan 0.000 0.552 78 K N -0.663 119.728 120.400 -0.015 0.000 2.097 78 K HA 0.004 4.332 4.320 0.015 0.000 0.205 78 K C 2.136 178.780 176.600 0.073 0.000 1.050 78 K CA 0.877 57.164 56.287 0.000 0.000 0.938 78 K CB -0.277 32.191 32.500 -0.054 0.000 0.718 78 K HN 0.335 nan 8.250 nan 0.000 0.442 79 F N 3.118 123.087 119.950 0.031 0.000 2.069 79 F HA -0.285 4.256 4.527 0.024 0.000 0.298 79 F C 2.188 177.929 175.800 -0.098 0.000 1.113 79 F CA 2.049 60.078 58.000 0.048 0.000 1.214 79 F CB -0.149 38.980 39.000 0.215 0.000 0.978 79 F HN -0.098 nan 8.300 nan 0.000 0.474 80 K N 0.230 120.588 120.400 -0.071 0.000 2.148 80 K HA -0.142 4.187 4.320 0.015 0.000 0.204 80 K C 1.755 178.205 176.600 -0.250 0.000 1.050 80 K CA 1.915 58.058 56.287 -0.240 0.000 0.942 80 K CB -0.849 31.496 32.500 -0.259 0.000 0.724 80 K HN 0.400 nan 8.250 nan 0.000 0.446 81 E N 0.326 120.418 120.200 -0.179 0.000 2.077 81 E HA -0.122 4.236 4.350 0.015 0.000 0.193 81 E C 2.134 178.645 176.600 -0.150 0.000 0.989 81 E CA 1.267 57.585 56.400 -0.138 0.000 0.800 81 E CB -0.286 29.360 29.700 -0.091 0.000 0.746 81 E HN 0.646 nan 8.360 nan 0.000 0.452 82 G N 0.446 109.138 108.800 -0.181 0.000 2.421 82 G HA2 -0.164 3.805 3.960 0.015 0.000 0.217 82 G HA3 -0.164 3.805 3.960 0.015 0.000 0.217 82 G C 1.701 176.447 174.900 -0.257 0.000 1.143 82 G CA 0.337 45.337 45.100 -0.167 0.000 0.784 82 G HN 0.099 nan 8.290 nan 0.000 0.541 83 V N 1.616 121.221 119.914 -0.515 0.000 2.295 83 V HA -0.167 3.962 4.120 0.015 0.000 0.246 83 V C 3.316 179.262 176.094 -0.248 0.000 1.049 83 V CA 2.112 64.056 62.300 -0.594 0.000 1.024 83 V CB -0.810 30.467 31.823 -0.910 0.000 0.648 83 V HN 0.457 nan 8.190 nan 0.000 0.447 84 A N 0.662 123.358 122.820 -0.207 0.000 1.898 84 A HA -0.191 4.137 4.320 0.015 0.000 0.216 84 A C 2.498 180.039 177.584 -0.072 0.000 1.181 84 A CA 2.247 54.215 52.037 -0.114 0.000 0.620 84 A CB -0.728 18.208 19.000 -0.107 0.000 0.819 84 A HN 0.686 nan 8.150 nan 0.000 0.442 85 S N -1.938 113.718 115.700 -0.072 0.000 2.461 85 S HA 0.309 4.788 4.470 0.015 0.000 0.228 85 S C 1.615 176.205 174.600 -0.016 0.000 1.005 85 S CA 1.229 59.406 58.200 -0.038 0.000 0.942 85 S CB -0.426 62.753 63.200 -0.035 0.000 0.776 85 S HN 1.956 nan 8.310 nan 0.000 0.514 86 G N 1.522 110.316 108.800 -0.010 0.000 2.179 86 G HA2 -0.277 3.692 3.960 0.015 0.000 0.260 86 G HA3 -0.277 3.692 3.960 0.015 0.000 0.260 86 G C 0.223 175.148 174.900 0.042 0.000 0.977 86 G CA 0.247 45.366 45.100 0.031 0.000 0.641 86 G HN 0.615 nan 8.290 nan 0.000 0.533 87 N N -0.136 118.580 118.700 0.026 0.000 2.660 87 N HA 0.352 5.101 4.740 0.015 0.000 0.316 87 N C -0.001 175.536 175.510 0.044 0.000 1.774 87 N CA -0.561 52.511 53.050 0.037 0.000 0.946 87 N CB 0.087 38.590 38.487 0.026 0.000 1.322 87 N HN 0.353 nan 8.380 nan 0.000 0.492 88 L N 1.687 122.946 121.223 0.060 0.000 2.500 88 L HA 0.389 4.738 4.340 0.015 0.000 0.272 88 L C -0.496 176.432 176.870 0.097 0.000 1.149 88 L CA 0.372 55.250 54.840 0.063 0.000 0.897 88 L CB -0.027 42.072 42.059 0.066 0.000 1.178 88 L HN 0.282 nan 8.230 nan 0.000 0.473 89 N N 2.735 121.500 118.700 0.107 0.000 3.112 89 N HA 0.236 4.984 4.740 0.015 0.000 0.231 89 N C -1.556 174.066 175.510 0.186 0.000 1.385 89 N CA -0.157 52.986 53.050 0.155 0.000 0.790 89 N CB 0.840 39.413 38.487 0.144 0.000 1.563 89 N HN 0.591 nan 8.380 nan 0.000 0.613 90 T N 2.116 116.820 114.554 0.249 0.000 2.923 90 T HA 0.665 5.023 4.350 0.015 0.000 0.311 90 T C -1.473 173.402 174.700 0.293 0.000 1.183 90 T CA -0.373 61.876 62.100 0.248 0.000 1.020 90 T CB 1.002 70.010 68.868 0.233 0.000 1.165 90 T HN 0.381 nan 8.240 nan 0.000 0.482 91 M N 4.575 124.308 119.600 0.222 0.000 2.393 91 M HA 0.786 5.275 4.480 0.015 0.000 0.299 91 M C -1.789 174.625 176.300 0.191 0.000 1.103 91 M CA -0.668 54.680 55.300 0.080 0.000 0.910 91 M CB 1.461 34.042 32.600 -0.031 0.000 1.659 91 M HN 0.712 nan 8.290 nan 0.000 0.445 92 F N -0.305 119.691 119.950 0.077 0.000 2.741 92 F HA 0.584 5.118 4.527 0.012 0.000 0.311 92 F C -1.360 174.505 175.800 0.108 0.000 1.149 92 F CA -1.129 56.920 58.000 0.081 0.000 0.930 92 F CB 0.882 39.930 39.000 0.080 0.000 1.312 92 F HN 0.432 nan 8.300 nan 0.000 0.450 93 E N 0.574 120.962 120.200 0.313 0.000 2.318 93 E HA 0.478 4.837 4.350 0.015 0.000 0.265 93 E C -1.865 175.014 176.600 0.465 0.000 1.069 93 E CA -0.678 55.859 56.400 0.228 0.000 0.893 93 E CB 2.068 31.845 29.700 0.127 0.000 1.076 93 E HN 0.640 nan 8.360 nan 0.000 0.414 94 Y N -0.696 119.685 120.300 0.135 0.000 2.713 94 Y HA 0.194 4.754 4.550 0.017 0.000 0.335 94 Y C -1.131 174.802 175.900 0.054 0.000 1.222 94 Y CA -0.512 57.722 58.100 0.223 0.000 1.061 94 Y CB 2.272 41.015 38.460 0.472 0.000 1.314 94 Y HN 0.344 nan 8.280 nan 0.000 0.453 95 T N 4.099 118.635 114.554 -0.031 0.000 2.792 95 T HA 0.494 4.853 4.350 0.015 0.000 0.280 95 T C -1.500 173.428 174.700 0.379 0.000 0.990 95 T CA -0.372 61.765 62.100 0.062 0.000 0.960 95 T CB 0.216 69.079 68.868 -0.009 0.000 0.939 95 T HN 0.220 nan 8.240 nan 0.000 0.439 96 F N 3.982 124.074 119.950 0.238 0.000 2.404 96 F HA 0.405 4.940 4.527 0.014 0.000 0.354 96 F C 0.891 176.780 175.800 0.149 0.000 1.122 96 F CA -1.875 56.266 58.000 0.234 0.000 1.080 96 F CB 1.283 40.422 39.000 0.232 0.000 1.131 96 F HN 0.615 nan 8.300 nan 0.000 0.471 97 D N 0.686 121.273 120.400 0.312 0.000 2.567 97 D HA 0.007 4.656 4.640 0.015 0.000 0.268 97 D C -0.779 175.630 176.300 0.181 0.000 1.448 97 D CA -0.109 54.010 54.000 0.198 0.000 0.811 97 D CB -1.048 39.844 40.800 0.154 0.000 1.192 97 D HN 0.243 nan 8.370 nan 0.000 0.488 98 Y N 2.672 122.989 120.300 0.029 0.000 2.383 98 Y HA 0.320 4.879 4.550 0.015 0.000 0.344 98 Y C 0.628 176.514 175.900 -0.023 0.000 0.986 98 Y CA -0.025 58.063 58.100 -0.021 0.000 1.175 98 Y CB 0.560 38.974 38.460 -0.077 0.000 1.152 98 Y HN 0.016 nan 8.280 nan 0.000 0.511 99 Q N 4.993 124.496 119.800 -0.495 0.000 2.453 99 Q HA -0.243 4.105 4.340 0.015 0.000 0.294 99 Q C -0.963 174.945 176.000 -0.154 0.000 1.295 99 Q CA 1.252 56.815 55.803 -0.401 0.000 0.853 99 Q CB -1.503 26.889 28.738 -0.576 0.000 1.193 99 Q HN 0.789 nan 8.270 nan 0.000 0.461 100 M N -4.441 115.121 119.600 -0.064 0.000 2.732 100 M HA 0.457 4.946 4.480 0.015 0.000 0.272 100 M C -0.378 175.942 176.300 0.033 0.000 1.203 100 M CA -0.974 54.332 55.300 0.010 0.000 0.841 100 M CB 1.814 34.455 32.600 0.068 0.000 1.685 100 M HN -0.080 nan 8.290 nan 0.000 0.492 101 T N 1.683 116.263 114.554 0.043 0.000 2.928 101 T HA 0.345 4.704 4.350 0.015 0.000 0.305 101 T C -2.402 172.344 174.700 0.077 0.000 1.035 101 T CA -0.495 61.634 62.100 0.048 0.000 1.145 101 T CB 0.098 68.990 68.868 0.039 0.000 0.963 101 T HN 0.506 nan 8.240 nan 0.000 0.545 102 P HA 0.178 nan 4.420 nan 0.000 0.263 102 P C -0.960 176.391 177.300 0.085 0.000 1.195 102 P CA 0.151 63.306 63.100 0.092 0.000 0.762 102 P CB 0.354 32.093 31.700 0.066 0.000 0.799 103 T N 4.030 118.652 114.554 0.114 0.000 2.881 103 T HA 0.271 4.630 4.350 0.015 0.000 0.291 103 T C -0.257 174.460 174.700 0.028 0.000 0.990 103 T CA -0.907 61.240 62.100 0.079 0.000 0.976 103 T CB 1.031 69.969 68.868 0.117 0.000 0.970 103 T HN 0.152 nan 8.240 nan 0.000 0.438 104 K N 2.418 122.814 120.400 -0.007 0.000 2.322 104 K HA 0.579 4.907 4.320 0.015 0.000 0.283 104 K C 0.104 176.644 176.600 -0.099 0.000 1.042 104 K CA -0.554 55.707 56.287 -0.043 0.000 0.958 104 K CB 0.806 33.291 32.500 -0.025 0.000 0.984 104 K HN 0.481 nan 8.250 nan 0.000 0.473 105 V N -0.687 119.129 119.914 -0.163 0.000 3.160 105 V HA 0.558 4.687 4.120 0.015 0.000 0.310 105 V C -1.074 174.926 176.094 -0.156 0.000 1.181 105 V CA -1.191 60.978 62.300 -0.217 0.000 1.047 105 V CB 1.903 33.465 31.823 -0.435 0.000 1.068 105 V HN 0.690 nan 8.190 nan 0.000 0.441 106 K N 0.973 121.265 120.400 -0.180 0.000 2.221 106 K HA 0.817 5.146 4.320 0.015 0.000 0.258 106 K C -1.531 175.035 176.600 -0.057 0.000 0.944 106 K CA -0.588 55.621 56.287 -0.130 0.000 0.823 106 K CB 2.046 34.447 32.500 -0.165 0.000 1.113 106 K HN 0.742 nan 8.250 nan 0.000 0.431 107 V N 3.812 123.628 119.914 -0.164 0.000 2.604 107 V HA 0.325 4.454 4.120 0.015 0.000 0.305 107 V C -0.839 175.146 176.094 -0.182 0.000 1.043 107 V CA -0.777 61.387 62.300 -0.228 0.000 0.888 107 V CB 1.533 32.856 31.823 -0.832 0.000 0.995 107 V HN 0.850 nan 8.190 nan 0.000 0.429 108 H N 5.211 124.225 119.070 -0.093 0.000 2.727 108 H HA 0.586 5.152 4.556 0.017 0.000 0.330 108 H C -1.218 174.092 175.328 -0.030 0.000 0.986 108 H CA -0.891 55.074 56.048 -0.138 0.000 1.251 108 H CB 1.358 30.905 29.762 -0.358 0.000 1.493 108 H HN 0.574 nan 8.280 nan 0.000 0.515 109 M N 4.817 124.393 119.600 -0.041 0.000 2.300 109 M HA 0.314 4.803 4.480 0.015 0.000 0.348 109 M C -0.780 175.451 176.300 -0.115 0.000 1.151 109 M CA -0.357 54.907 55.300 -0.059 0.000 1.046 109 M CB 1.999 34.696 32.600 0.161 0.000 1.647 109 M HN 0.466 nan 8.290 nan 0.000 0.451 110 K N 2.264 122.609 120.400 -0.093 0.000 2.550 110 K HA 0.285 4.614 4.320 0.015 0.000 0.252 110 K C -1.152 175.554 176.600 0.176 0.000 0.943 110 K CA -0.769 55.529 56.287 0.018 0.000 0.806 110 K CB 2.311 34.768 32.500 -0.071 0.000 1.289 110 K HN 0.574 nan 8.250 nan 0.000 0.435 111 K N 2.353 122.859 120.400 0.176 0.000 2.489 111 K HA 0.098 4.427 4.320 0.015 0.000 0.278 111 K C -0.379 176.282 176.600 0.100 0.000 1.000 111 K CA 0.170 56.524 56.287 0.111 0.000 1.012 111 K CB 0.675 33.228 32.500 0.089 0.000 0.903 111 K HN 0.684 nan 8.250 nan 0.000 0.485 112 A N 4.181 126.950 122.820 -0.086 0.000 2.313 112 A HA 0.196 4.524 4.320 0.015 0.000 0.261 112 A C 1.360 178.936 177.584 -0.013 0.000 1.090 112 A CA -0.388 51.663 52.037 0.024 0.000 0.807 112 A CB 0.335 19.141 19.000 -0.324 0.000 1.055 112 A HN 0.880 nan 8.150 nan 0.000 0.492 113 L N 0.800 122.067 121.223 0.073 0.000 2.109 113 L HA -0.026 4.322 4.340 0.015 0.000 0.207 113 L C 1.734 178.587 176.870 -0.029 0.000 1.086 113 L CA 1.174 56.030 54.840 0.026 0.000 0.760 113 L CB -0.739 41.357 42.059 0.063 0.000 0.910 113 L HN 0.845 nan 8.230 nan 0.000 0.437 114 S N 0.439 116.109 115.700 -0.049 0.000 2.585 114 S HA 0.302 4.781 4.470 0.015 0.000 0.273 114 S C 0.538 175.055 174.600 -0.139 0.000 1.339 114 S CA -0.367 57.786 58.200 -0.079 0.000 1.028 114 S CB 1.128 64.284 63.200 -0.073 0.000 0.906 114 S HN 0.185 nan 8.310 nan 0.000 0.528 115 G N 0.528 109.267 108.800 -0.102 0.000 2.340 115 G HA2 0.306 4.274 3.960 0.015 0.000 0.245 115 G HA3 0.306 4.274 3.960 0.015 0.000 0.245 115 G C 0.070 174.891 174.900 -0.132 0.000 1.294 115 G CA 0.137 45.178 45.100 -0.099 0.000 0.896 115 G HN 1.179 nan 8.290 nan 0.000 0.522 116 D N -0.753 119.564 120.400 -0.138 0.000 2.697 116 D HA -0.192 4.457 4.640 0.015 0.000 0.238 116 D C 0.170 176.353 176.300 -0.196 0.000 1.152 116 D CA 1.542 55.495 54.000 -0.078 0.000 0.666 116 D CB -1.111 39.704 40.800 0.024 0.000 1.037 116 D HN 0.708 nan 8.370 nan 0.000 0.423 117 S N 0.740 116.079 115.700 -0.600 0.000 2.548 117 S HA 0.743 5.221 4.470 0.015 0.000 0.276 117 S C -1.421 172.504 174.600 -1.126 0.000 1.129 117 S CA -0.729 57.090 58.200 -0.635 0.000 0.931 117 S CB 1.043 63.950 63.200 -0.488 0.000 1.068 117 S HN 0.178 nan 8.310 nan 0.000 0.480 118 Y N 1.488 121.646 120.300 -0.238 0.000 2.421 118 Y HA 0.521 5.065 4.550 -0.010 0.000 0.339 118 Y C -0.846 174.906 175.900 -0.246 0.000 0.996 118 Y CA -0.846 57.170 58.100 -0.139 0.000 1.046 118 Y CB 1.104 39.622 38.460 0.096 0.000 1.226 118 Y HN 0.715 nan 8.280 nan 0.000 0.445 119 W N 2.551 123.784 121.300 -0.112 0.000 2.376 119 W HA 0.677 5.350 4.660 0.022 0.000 0.322 119 W C -0.899 175.286 176.519 -0.555 0.000 1.160 119 W CA -0.802 56.252 57.345 -0.484 0.000 1.218 119 W CB 1.269 30.158 29.460 -0.953 0.000 1.205 119 W HN 0.130 nan 8.180 nan 0.000 0.559 120 V N 4.591 124.323 119.914 -0.303 0.000 2.407 120 V HA 0.372 4.501 4.120 0.015 0.000 0.291 120 V C -0.715 175.235 176.094 -0.240 0.000 1.018 120 V CA -0.958 61.200 62.300 -0.238 0.000 0.842 120 V CB 0.208 31.949 31.823 -0.137 0.000 0.996 120 V HN 0.240 nan 8.190 nan 0.000 0.426 121 F N 3.727 123.758 119.950 0.134 0.000 2.450 121 F HA 0.801 5.338 4.527 0.017 0.000 0.332 121 F C 0.092 176.118 175.800 0.376 0.000 1.093 121 F CA -1.048 57.085 58.000 0.222 0.000 1.003 121 F CB 1.990 40.954 39.000 -0.060 0.000 1.151 121 F HN 0.158 nan 8.300 nan 0.000 0.474 122 V N 2.383 122.686 119.914 0.649 0.000 2.760 122 V HA 0.585 4.713 4.120 0.015 0.000 0.309 122 V C -0.858 175.370 176.094 0.222 0.000 1.077 122 V CA -1.154 61.390 62.300 0.406 0.000 0.910 122 V CB 2.267 34.323 31.823 0.388 0.000 1.008 122 V HN 0.796 nan 8.190 nan 0.000 0.424 123 K N 2.996 123.311 120.400 -0.141 0.000 2.512 123 K HA 0.780 5.109 4.320 0.015 0.000 0.263 123 K C -0.875 175.602 176.600 -0.205 0.000 0.966 123 K CA -1.181 54.964 56.287 -0.236 0.000 0.851 123 K CB 2.411 34.585 32.500 -0.544 0.000 1.395 123 K HN 0.462 nan 8.250 nan 0.000 0.440 124 R N 0.717 121.143 120.500 -0.122 0.000 2.643 124 R HA 0.289 4.638 4.340 0.015 0.000 0.270 124 R C 0.364 176.589 176.300 -0.126 0.000 1.061 124 R CA -0.492 55.551 56.100 -0.096 0.000 1.107 124 R CB 0.703 30.977 30.300 -0.043 0.000 0.999 124 R HN 0.589 nan 8.270 nan 0.000 0.460 125 V N 0.000 119.854 119.914 -0.099 0.000 2.409 125 V HA 0.000 4.129 4.120 0.015 0.000 0.244 125 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 125 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556