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 1azz_1_D DATA FIRST_RESID 5 DATA SEQUENCE QPLEKIAPYP QAEKGMKRQV IQLTPQEDES TLKVELLIGQ TLEVDcNLHR DATA SEQUENCE LGGKLENKTL EGWGYDYYVF DKVSSPVSTM MAcPDGKKEK KFVTAYLGDA DATA SEQUENCE GMLRYNSKLP IVVYTPDNVD VKYRVWKAEE KIDNAVVR 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.990 176.000 -0.017 0.000 1.003 5 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 5 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 6 P HA 0.318 nan 4.420 nan 0.000 0.267 6 P C 0.763 178.060 177.300 -0.005 0.000 1.209 6 P CA -0.045 63.048 63.100 -0.012 0.000 0.763 6 P CB 1.066 32.764 31.700 -0.005 0.000 0.816 7 L N 3.747 124.960 121.223 -0.016 0.000 2.081 7 L HA -0.260 4.081 4.340 0.000 0.000 0.212 7 L C 2.728 179.640 176.870 0.069 0.000 1.080 7 L CA 2.869 57.711 54.840 0.004 0.000 0.754 7 L CB -1.180 40.847 42.059 -0.053 0.000 0.893 7 L HN 0.636 nan 8.230 nan 0.000 0.433 8 E N -0.195 120.027 120.200 0.036 0.000 2.209 8 E HA -0.249 4.101 4.350 0.000 0.000 0.196 8 E C 2.238 178.844 176.600 0.009 0.000 0.993 8 E CA 1.910 58.322 56.400 0.021 0.000 0.819 8 E CB -1.130 28.576 29.700 0.010 0.000 0.745 8 E HN 0.678 nan 8.360 nan 0.000 0.477 9 K N 0.128 120.541 120.400 0.021 0.000 2.439 9 K HA 0.330 4.650 4.320 0.000 0.000 0.197 9 K C 2.057 178.680 176.600 0.037 0.000 1.041 9 K CA 0.981 57.285 56.287 0.028 0.000 0.970 9 K CB -0.405 32.113 32.500 0.029 0.000 0.773 9 K HN 0.585 nan 8.250 nan 0.000 0.479 10 I N -0.738 119.856 120.570 0.040 0.000 2.522 10 I HA 0.265 4.435 4.170 0.000 0.000 0.240 10 I C 1.184 177.227 176.117 -0.122 0.000 1.078 10 I CA 0.647 61.982 61.300 0.058 0.000 1.422 10 I CB 0.411 38.494 38.000 0.138 0.000 1.188 10 I HN 0.380 nan 8.210 nan 0.000 0.442 11 A N 0.356 122.995 122.820 -0.301 0.000 2.609 11 A HA 0.562 4.882 4.320 0.000 0.000 0.291 11 A C -2.512 174.672 177.584 -0.666 0.000 1.096 11 A CA -0.846 50.607 52.037 -0.972 0.000 0.684 11 A CB 0.819 18.883 19.000 -1.560 0.000 1.282 11 A HN -0.014 nan 8.150 nan 0.000 0.412 12 P HA 0.223 nan 4.420 nan 0.000 0.225 12 P C -1.058 176.066 177.300 -0.294 0.000 1.813 12 P CA 0.197 63.106 63.100 -0.319 0.000 1.013 12 P CB -0.870 30.720 31.700 -0.185 0.000 1.961 13 Y N 1.648 121.821 120.300 -0.211 0.000 2.511 13 Y HA 0.145 4.695 4.550 0.000 0.000 0.332 13 Y C -1.152 174.676 175.900 -0.120 0.000 1.177 13 Y CA -1.902 56.087 58.100 -0.185 0.000 1.422 13 Y CB -0.880 37.518 38.460 -0.103 0.000 1.271 13 Y HN 0.253 nan 8.280 nan 0.000 0.550 14 P HA -0.076 nan 4.420 nan 0.000 0.267 14 P C -0.643 176.737 177.300 0.134 0.000 1.201 14 P CA 0.006 63.090 63.100 -0.026 0.000 0.775 14 P CB 0.520 32.085 31.700 -0.226 0.000 0.854 15 Q N 0.750 120.598 119.800 0.079 0.000 2.327 15 Q HA 0.378 4.718 4.340 0.000 0.000 0.254 15 Q C 0.043 176.143 176.000 0.167 0.000 0.952 15 Q CA -0.117 55.746 55.803 0.100 0.000 0.884 15 Q CB 0.888 29.655 28.738 0.048 0.000 1.224 15 Q HN 0.496 nan 8.270 nan 0.000 0.422 16 A N 2.121 125.062 122.820 0.201 0.000 2.425 16 A HA 0.441 4.761 4.320 0.000 0.000 0.249 16 A C 0.588 178.248 177.584 0.126 0.000 1.084 16 A CA 0.179 52.368 52.037 0.254 0.000 0.781 16 A CB 0.027 19.153 19.000 0.210 0.000 1.019 16 A HN 0.801 nan 8.150 nan 0.000 0.490 17 E N 0.808 121.072 120.200 0.108 0.000 2.397 17 E HA 0.489 4.839 4.350 0.000 0.000 0.254 17 E C 0.624 177.259 176.600 0.059 0.000 1.231 17 E CA 0.066 56.502 56.400 0.061 0.000 0.954 17 E CB -0.135 29.590 29.700 0.041 0.000 1.024 17 E HN 1.532 nan 8.360 nan 0.000 0.481 18 K N -0.023 120.401 120.400 0.040 0.000 2.419 18 K HA 0.483 4.803 4.320 0.000 0.000 0.282 18 K C 1.330 177.954 176.600 0.040 0.000 1.056 18 K CA 0.640 56.948 56.287 0.036 0.000 1.035 18 K CB -0.676 31.840 32.500 0.026 0.000 0.921 18 K HN 2.286 nan 8.250 nan 0.000 0.472 19 G N 0.915 109.741 108.800 0.044 0.000 2.157 19 G HA2 -0.135 3.825 3.960 0.000 0.000 0.239 19 G HA3 -0.135 3.825 3.960 0.000 0.000 0.239 19 G C 0.102 175.042 174.900 0.066 0.000 0.982 19 G CA 0.280 45.409 45.100 0.048 0.000 0.650 19 G HN 0.599 nan 8.290 nan 0.000 0.527 20 M N -0.155 119.494 119.600 0.081 0.000 2.724 20 M HA 0.669 5.149 4.480 0.000 0.000 0.310 20 M C 0.214 176.573 176.300 0.098 0.000 1.217 20 M CA -0.816 54.553 55.300 0.115 0.000 0.894 20 M CB 1.868 34.566 32.600 0.163 0.000 1.719 20 M HN 0.438 nan 8.290 nan 0.000 0.479 21 K N 0.448 120.904 120.400 0.093 0.000 2.482 21 K HA 0.793 5.113 4.320 0.000 0.000 0.257 21 K C -1.229 175.352 176.600 -0.031 0.000 0.969 21 K CA -1.010 55.297 56.287 0.033 0.000 0.842 21 K CB 2.960 35.472 32.500 0.020 0.000 1.359 21 K HN 0.690 nan 8.250 nan 0.000 0.441 22 R N 1.549 121.954 120.500 -0.159 0.000 2.445 22 R HA 0.267 4.607 4.340 0.000 0.000 0.308 22 R C -1.102 175.024 176.300 -0.291 0.000 0.961 22 R CA -0.342 55.493 56.100 -0.440 0.000 0.862 22 R CB 1.706 31.621 30.300 -0.641 0.000 1.144 22 R HN 0.738 nan 8.270 nan 0.000 0.447 23 Q N 2.565 122.199 119.800 -0.278 0.000 2.365 23 Q HA 0.500 4.840 4.340 0.000 0.000 0.269 23 Q C -1.267 174.608 176.000 -0.208 0.000 1.061 23 Q CA -1.230 54.468 55.803 -0.176 0.000 0.816 23 Q CB 3.096 31.776 28.738 -0.097 0.000 1.325 23 Q HN 0.384 nan 8.270 nan 0.000 0.446 24 V N 3.006 122.809 119.914 -0.185 0.000 2.656 24 V HA 0.562 4.682 4.120 0.000 0.000 0.307 24 V C -0.537 175.439 176.094 -0.196 0.000 1.051 24 V CA -0.660 61.512 62.300 -0.213 0.000 0.893 24 V CB 1.952 33.643 31.823 -0.220 0.000 0.999 24 V HN 0.648 nan 8.190 nan 0.000 0.426 25 I N 3.224 123.639 120.570 -0.258 0.000 2.530 25 I HA 0.572 4.742 4.170 0.000 0.000 0.297 25 I C -0.554 175.377 176.117 -0.310 0.000 1.011 25 I CA -0.576 60.508 61.300 -0.359 0.000 1.107 25 I CB 2.105 39.722 38.000 -0.638 0.000 1.285 25 I HN 0.592 nan 8.210 nan 0.000 0.436 26 Q N 5.421 125.068 119.800 -0.255 0.000 2.310 26 Q HA 0.611 4.951 4.340 0.000 0.000 0.270 26 Q C -1.718 174.173 176.000 -0.182 0.000 1.025 26 Q CA -0.394 55.294 55.803 -0.191 0.000 0.772 26 Q CB 1.900 30.569 28.738 -0.115 0.000 1.253 26 Q HN 0.532 nan 8.270 nan 0.000 0.450 27 L N 2.170 123.258 121.223 -0.225 0.000 2.334 27 L HA 0.590 4.930 4.340 0.000 0.000 0.275 27 L C 0.172 177.014 176.870 -0.047 0.000 1.036 27 L CA -0.985 53.733 54.840 -0.203 0.000 0.807 27 L CB 1.690 43.409 42.059 -0.567 0.000 1.231 27 L HN 0.670 nan 8.230 nan 0.000 0.438 28 T N 0.252 114.854 114.554 0.080 0.000 2.940 28 T HA 0.189 4.539 4.350 0.000 0.000 0.309 28 T C -2.440 172.368 174.700 0.180 0.000 1.056 28 T CA -1.282 60.889 62.100 0.119 0.000 1.137 28 T CB 0.170 69.119 68.868 0.134 0.000 0.976 28 T HN 0.269 nan 8.240 nan 0.000 0.547 29 P HA 0.209 nan 4.420 nan 0.000 0.271 29 P C -0.191 177.179 177.300 0.116 0.000 1.216 29 P CA -0.197 62.980 63.100 0.129 0.000 0.771 29 P CB 0.511 32.255 31.700 0.073 0.000 0.864 30 Q N 1.127 120.988 119.800 0.101 0.000 2.552 30 Q HA 0.406 4.746 4.340 0.000 0.000 0.289 30 Q C 1.186 177.185 176.000 -0.001 0.000 1.097 30 Q CA -0.616 55.193 55.803 0.009 0.000 0.812 30 Q CB 0.613 29.281 28.738 -0.117 0.000 1.460 30 Q HN 0.380 nan 8.270 nan 0.000 0.452 31 E N 1.019 121.204 120.200 -0.024 0.000 2.004 31 E HA -0.090 4.260 4.350 0.000 0.000 0.193 31 E C -0.268 176.321 176.600 -0.018 0.000 0.985 31 E CA 1.719 58.111 56.400 -0.013 0.000 0.832 31 E CB -0.703 28.988 29.700 -0.016 0.000 0.787 31 E HN 0.714 nan 8.360 nan 0.000 0.466 32 D N -0.062 120.317 120.400 -0.035 0.000 2.396 32 D HA 0.319 4.959 4.640 0.000 0.000 0.225 32 D C -0.123 176.135 176.300 -0.069 0.000 1.121 32 D CA -0.316 53.665 54.000 -0.030 0.000 0.853 32 D CB 1.507 42.295 40.800 -0.021 0.000 1.043 32 D HN 0.467 nan 8.370 nan 0.000 0.500 33 E N 0.889 121.062 120.200 -0.045 0.000 2.481 33 E HA -0.096 4.255 4.350 0.000 0.000 0.195 33 E C 1.254 177.849 176.600 -0.009 0.000 1.047 33 E CA 0.310 56.666 56.400 -0.073 0.000 0.867 33 E CB 0.143 29.897 29.700 0.091 0.000 0.858 33 E HN 0.590 nan 8.360 nan 0.000 0.513 34 S N 0.700 116.404 115.700 0.006 0.000 2.423 34 S HA -0.128 4.342 4.470 0.000 0.000 0.231 34 S C 2.036 176.644 174.600 0.013 0.000 1.014 34 S CA 1.375 59.588 58.200 0.022 0.000 0.965 34 S CB -0.550 62.662 63.200 0.019 0.000 0.785 34 S HN 0.266 nan 8.310 nan 0.000 0.495 35 T N -0.213 114.334 114.554 -0.012 0.000 3.273 35 T HA 0.579 4.929 4.350 0.000 0.000 0.254 35 T C -0.015 174.674 174.700 -0.017 0.000 1.002 35 T CA -0.554 61.541 62.100 -0.007 0.000 0.913 35 T CB -0.639 68.221 68.868 -0.014 0.000 1.056 35 T HN 0.297 nan 8.240 nan 0.000 0.576 36 L N 0.096 121.303 121.223 -0.026 0.000 2.388 36 L HA 0.706 5.046 4.340 0.000 0.000 0.264 36 L C -0.445 176.497 176.870 0.119 0.000 0.998 36 L CA -1.107 53.713 54.840 -0.034 0.000 0.817 36 L CB 2.696 44.538 42.059 -0.361 0.000 1.338 36 L HN -0.002 nan 8.230 nan 0.000 0.414 37 K N 0.740 121.269 120.400 0.216 0.000 2.512 37 K HA 0.704 5.024 4.320 0.000 0.000 0.263 37 K C -1.660 175.142 176.600 0.337 0.000 0.966 37 K CA -0.697 55.734 56.287 0.240 0.000 0.851 37 K CB 3.116 35.694 32.500 0.131 0.000 1.395 37 K HN 0.191 nan 8.250 nan 0.000 0.440 38 V N 1.768 121.827 119.914 0.242 0.000 2.417 38 V HA 0.250 4.370 4.120 0.000 0.000 0.291 38 V C -0.500 175.693 176.094 0.164 0.000 1.024 38 V CA -0.648 61.796 62.300 0.240 0.000 0.861 38 V CB 1.436 33.306 31.823 0.080 0.000 0.985 38 V HN 0.722 nan 8.190 nan 0.000 0.436 39 E N 4.842 125.203 120.200 0.267 0.000 2.174 39 E HA 0.474 4.824 4.350 0.000 0.000 0.282 39 E C -1.153 175.535 176.600 0.146 0.000 0.992 39 E CA -0.604 55.893 56.400 0.161 0.000 0.803 39 E CB 1.125 31.024 29.700 0.332 0.000 1.090 39 E HN 0.607 nan 8.360 nan 0.000 0.396 40 L N 5.920 127.164 121.223 0.036 0.000 2.276 40 L HA 0.280 4.620 4.340 0.000 0.000 0.286 40 L C -0.374 176.517 176.870 0.034 0.000 1.061 40 L CA -0.568 54.286 54.840 0.022 0.000 0.807 40 L CB 0.654 42.658 42.059 -0.092 0.000 1.177 40 L HN 0.504 nan 8.230 nan 0.000 0.429 41 L N 6.003 127.283 121.223 0.095 0.000 2.297 41 L HA 0.500 4.840 4.340 0.000 0.000 0.277 41 L C -0.235 176.723 176.870 0.147 0.000 1.040 41 L CA -0.206 54.710 54.840 0.128 0.000 0.867 41 L CB 0.668 42.864 42.059 0.229 0.000 1.244 41 L HN 0.517 nan 8.230 nan 0.000 0.433 42 I N 2.057 122.599 120.570 -0.047 0.000 2.437 42 I HA 0.811 4.981 4.170 0.000 0.000 0.298 42 I C 0.697 176.670 176.117 -0.240 0.000 0.984 42 I CA -0.286 60.916 61.300 -0.164 0.000 1.214 42 I CB 1.922 39.579 38.000 -0.572 0.000 1.365 42 I HN 0.670 nan 8.210 nan 0.000 0.469 43 G N 4.186 112.889 108.800 -0.163 0.000 2.428 43 G HA2 0.382 4.342 3.960 0.000 0.000 0.304 43 G HA3 0.382 4.342 3.960 0.000 0.000 0.304 43 G C -1.989 172.825 174.900 -0.144 0.000 1.303 43 G CA -0.557 44.294 45.100 -0.415 0.000 0.825 43 G HN 0.460 nan 8.290 nan 0.000 0.484 44 Q N -0.591 119.086 119.800 -0.205 0.000 2.345 44 Q HA 0.629 4.969 4.340 0.000 0.000 0.268 44 Q C -0.841 175.178 176.000 0.031 0.000 1.054 44 Q CA -0.597 55.212 55.803 0.010 0.000 0.835 44 Q CB 2.219 30.970 28.738 0.021 0.000 1.339 44 Q HN 0.487 nan 8.270 nan 0.000 0.447 45 T N 3.341 117.987 114.554 0.152 0.000 2.743 45 T HA 0.546 4.896 4.350 0.000 0.000 0.293 45 T C -0.692 174.039 174.700 0.052 0.000 0.945 45 T CA -0.465 61.723 62.100 0.147 0.000 1.030 45 T CB -0.056 68.904 68.868 0.154 0.000 0.912 45 T HN 0.368 nan 8.240 nan 0.000 0.483 46 L N -1.186 120.040 121.223 0.004 0.000 2.403 46 L HA 0.940 5.280 4.340 0.000 0.000 0.253 46 L C -0.139 176.692 176.870 -0.065 0.000 1.045 46 L CA -1.641 53.186 54.840 -0.023 0.000 0.845 46 L CB 0.373 42.418 42.059 -0.024 0.000 1.447 46 L HN 0.491 nan 8.230 nan 0.000 0.411 47 E N 0.397 120.561 120.200 -0.061 0.000 2.180 47 E HA 0.627 4.977 4.350 0.000 0.000 0.283 47 E C -0.762 175.751 176.600 -0.144 0.000 1.061 47 E CA -0.339 56.019 56.400 -0.070 0.000 0.861 47 E CB 1.020 30.702 29.700 -0.029 0.000 1.056 47 E HN 0.561 nan 8.360 nan 0.000 0.407 48 V N 3.422 123.224 119.914 -0.186 0.000 2.823 48 V HA 0.476 4.596 4.120 0.000 0.000 0.312 48 V C -0.211 175.821 176.094 -0.103 0.000 1.072 48 V CA -0.449 61.650 62.300 -0.335 0.000 0.937 48 V CB 2.056 33.612 31.823 -0.445 0.000 1.013 48 V HN 1.045 nan 8.190 nan 0.000 0.430 49 D N 2.081 122.491 120.400 0.018 0.000 2.384 49 D HA 0.091 4.731 4.640 0.000 0.000 0.257 49 D C 1.324 177.673 176.300 0.081 0.000 1.226 49 D CA 0.605 54.643 54.000 0.063 0.000 1.129 49 D CB 0.009 40.865 40.800 0.093 0.000 1.197 49 D HN 0.634 nan 8.370 nan 0.000 0.571 50 c N -1.401 117.247 118.600 0.080 0.000 2.697 50 c HA 0.348 4.918 4.570 0.000 0.000 0.267 50 c C 0.517 174.657 174.090 0.084 0.000 1.278 50 c CA -0.865 55.504 56.329 0.066 0.000 1.708 50 c CB -1.546 40.987 42.510 0.040 0.000 1.860 50 c HN 0.214 nan 8.230 nan 0.000 0.589 51 N N 1.393 120.165 118.700 0.120 0.000 2.467 51 N HA 0.327 5.067 4.740 0.000 0.000 0.262 51 N C -0.677 174.891 175.510 0.097 0.000 1.234 51 N CA -0.121 52.960 53.050 0.051 0.000 0.952 51 N CB 0.665 39.119 38.487 -0.055 0.000 1.158 51 N HN 0.216 nan 8.380 nan 0.000 0.463 52 L N 2.231 123.450 121.223 -0.007 0.000 2.410 52 L HA 0.102 4.442 4.340 0.000 0.000 0.273 52 L C 0.025 176.846 176.870 -0.083 0.000 1.152 52 L CA 0.625 55.474 54.840 0.016 0.000 0.855 52 L CB -0.261 41.788 42.059 -0.017 0.000 1.129 52 L HN 0.407 nan 8.230 nan 0.000 0.463 53 H N 2.328 121.392 119.070 -0.010 0.000 2.572 53 H HA 0.854 5.410 4.556 0.000 0.000 0.359 53 H C -0.467 174.850 175.328 -0.018 0.000 1.134 53 H CA -0.805 55.235 56.048 -0.013 0.000 1.187 53 H CB 1.696 31.450 29.762 -0.014 0.000 1.597 53 H HN 0.370 nan 8.280 nan 0.000 0.524 54 R N 1.431 121.974 120.500 0.072 0.000 2.781 54 R HA 0.694 5.034 4.340 0.000 0.000 0.269 54 R C -2.336 173.994 176.300 0.051 0.000 1.025 54 R CA -1.018 55.108 56.100 0.044 0.000 0.914 54 R CB 1.391 31.700 30.300 0.015 0.000 1.236 54 R HN 0.522 nan 8.270 nan 0.000 0.465 55 L N 0.364 121.627 121.223 0.066 0.000 2.565 55 L HA 0.836 5.176 4.340 0.000 0.000 0.261 55 L C -1.091 175.867 176.870 0.146 0.000 0.932 55 L CA 0.055 54.947 54.840 0.087 0.000 0.878 55 L CB 2.370 44.464 42.059 0.058 0.000 1.333 55 L HN 0.696 nan 8.230 nan 0.000 0.409 56 G N 1.399 110.296 108.800 0.162 0.000 2.434 56 G HA2 0.808 4.769 3.960 0.000 0.000 0.330 56 G HA3 0.808 4.769 3.960 0.000 0.000 0.330 56 G C -0.665 174.363 174.900 0.212 0.000 1.155 56 G CA -0.303 44.928 45.100 0.218 0.000 0.917 56 G HN 1.156 nan 8.290 nan 0.000 0.493 57 G N -1.885 107.055 108.800 0.234 0.000 2.601 57 G HA2 0.732 4.692 3.960 0.000 0.000 0.291 57 G HA3 0.732 4.692 3.960 0.000 0.000 0.291 57 G C -1.206 173.780 174.900 0.143 0.000 1.456 57 G CA 0.025 45.231 45.100 0.177 0.000 0.804 57 G HN 1.006 nan 8.290 nan 0.000 0.499 58 K N 0.475 120.839 120.400 -0.060 0.000 2.244 58 K HA 0.822 5.142 4.320 0.000 0.000 0.260 58 K C -0.829 175.834 176.600 0.106 0.000 0.951 58 K CA -0.727 55.569 56.287 0.015 0.000 0.826 58 K CB 1.775 34.250 32.500 -0.041 0.000 1.108 58 K HN 0.673 nan 8.250 nan 0.000 0.433 59 L N 2.590 123.925 121.223 0.186 0.000 2.272 59 L HA 0.623 4.963 4.340 0.000 0.000 0.289 59 L C 0.288 177.257 176.870 0.165 0.000 1.032 59 L CA -0.552 54.440 54.840 0.252 0.000 0.810 59 L CB 1.405 43.588 42.059 0.207 0.000 1.205 59 L HN 1.027 nan 8.230 nan 0.000 0.422 60 E N 4.569 124.861 120.200 0.153 0.000 2.171 60 E HA 0.276 4.626 4.350 0.000 0.000 0.271 60 E C -0.937 175.685 176.600 0.037 0.000 0.916 60 E CA -0.767 55.675 56.400 0.069 0.000 0.774 60 E CB 1.931 31.637 29.700 0.009 0.000 1.128 60 E HN 0.705 nan 8.360 nan 0.000 0.403 61 N N 2.315 120.994 118.700 -0.035 0.000 2.455 61 N HA 0.211 4.951 4.740 0.000 0.000 0.280 61 N C -0.953 174.333 175.510 -0.374 0.000 1.055 61 N CA -0.299 52.581 53.050 -0.283 0.000 0.961 61 N CB 0.581 38.977 38.487 -0.151 0.000 1.121 61 N HN 0.300 nan 8.380 nan 0.000 0.476 62 K N 2.114 122.130 120.400 -0.639 0.000 2.422 62 K HA 0.356 4.676 4.320 0.000 0.000 0.251 62 K C -0.844 175.381 176.600 -0.625 0.000 0.933 62 K CA -0.617 55.272 56.287 -0.663 0.000 0.798 62 K CB 2.100 33.970 32.500 -1.050 0.000 1.238 62 K HN 0.505 nan 8.250 nan 0.000 0.428 63 T N 1.657 116.033 114.554 -0.296 0.000 2.859 63 T HA 0.358 4.708 4.350 0.000 0.000 0.281 63 T C 0.297 175.036 174.700 0.065 0.000 1.005 63 T CA -0.694 61.354 62.100 -0.086 0.000 1.025 63 T CB 1.142 69.994 68.868 -0.027 0.000 0.977 63 T HN 0.304 nan 8.240 nan 0.000 0.458 64 L N 3.183 124.530 121.223 0.206 0.000 2.342 64 L HA 0.185 4.525 4.340 0.000 0.000 0.285 64 L C 0.931 177.896 176.870 0.158 0.000 1.095 64 L CA -0.299 54.680 54.840 0.231 0.000 0.843 64 L CB 0.233 42.371 42.059 0.132 0.000 1.201 64 L HN 0.651 nan 8.230 nan 0.000 0.445 65 E N 2.802 123.074 120.200 0.120 0.000 2.502 65 E HA -0.028 4.322 4.350 0.000 0.000 0.261 65 E C 1.018 177.666 176.600 0.079 0.000 0.974 65 E CA 1.153 57.596 56.400 0.071 0.000 0.936 65 E CB 0.645 30.373 29.700 0.047 0.000 0.926 65 E HN 0.911 nan 8.360 nan 0.000 0.459 66 G N 3.016 111.802 108.800 -0.023 0.000 2.284 66 G HA2 -0.285 3.675 3.960 0.000 0.000 0.247 66 G HA3 -0.285 3.675 3.960 0.000 0.000 0.247 66 G C 0.540 175.192 174.900 -0.413 0.000 1.012 66 G CA 0.419 45.416 45.100 -0.172 0.000 0.618 66 G HN 0.689 nan 8.290 nan 0.000 0.521 67 W N -0.737 120.425 121.300 -0.230 0.000 3.178 67 W HA 0.449 5.109 4.660 0.000 0.000 0.241 67 W C 1.876 178.156 176.519 -0.399 0.000 1.122 67 W CA 1.011 58.096 57.345 -0.433 0.000 1.595 67 W CB 0.276 29.358 29.460 -0.629 0.000 0.918 67 W HN 1.208 nan 8.180 nan 0.000 0.700 68 G N 0.255 109.081 108.800 0.043 0.000 2.176 68 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 68 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 68 G C -0.679 174.409 174.900 0.313 0.000 1.024 68 G CA 0.007 45.176 45.100 0.116 0.000 0.755 68 G HN 0.102 nan 8.290 nan 0.000 0.507 69 Y N 0.600 121.002 120.300 0.169 0.000 2.446 69 Y HA 0.539 5.089 4.550 0.000 0.000 0.338 69 Y C 0.420 176.428 175.900 0.179 0.000 1.055 69 Y CA -2.315 55.885 58.100 0.166 0.000 1.101 69 Y CB 1.321 39.857 38.460 0.127 0.000 1.221 69 Y HN 0.128 nan 8.280 nan 0.000 0.460 70 D N 2.286 122.874 120.400 0.313 0.000 2.163 70 D HA 0.323 4.963 4.640 0.000 0.000 0.248 70 D C -0.845 175.560 176.300 0.176 0.000 1.035 70 D CA -0.057 53.995 54.000 0.086 0.000 0.872 70 D CB 1.899 42.637 40.800 -0.104 0.000 1.183 70 D HN 0.510 nan 8.370 nan 0.000 0.445 71 Y N -1.168 119.073 120.300 -0.099 0.000 2.605 71 Y HA 0.664 5.214 4.550 0.000 0.000 0.343 71 Y C -1.612 174.109 175.900 -0.299 0.000 1.036 71 Y CA -1.329 56.770 58.100 -0.003 0.000 1.065 71 Y CB 0.955 39.591 38.460 0.294 0.000 1.288 71 Y HN 0.213 nan 8.280 nan 0.000 0.481 72 Y N 0.939 121.415 120.300 0.293 0.000 2.462 72 Y HA 0.614 5.164 4.550 0.000 0.000 0.346 72 Y C -0.819 175.262 175.900 0.302 0.000 0.976 72 Y CA -1.307 56.892 58.100 0.165 0.000 1.044 72 Y CB 2.455 40.990 38.460 0.124 0.000 1.230 72 Y HN 0.694 nan 8.280 nan 0.000 0.455 73 V N 5.012 125.121 119.914 0.326 0.000 2.443 73 V HA 0.528 4.648 4.120 0.000 0.000 0.293 73 V C -1.809 174.451 176.094 0.277 0.000 1.021 73 V CA -0.795 61.694 62.300 0.314 0.000 0.848 73 V CB 0.886 32.813 31.823 0.173 0.000 0.998 73 V HN 0.610 nan 8.190 nan 0.000 0.424 74 F N 7.237 127.284 119.950 0.162 0.000 2.405 74 F HA 0.745 5.272 4.527 0.000 0.000 0.355 74 F C -0.058 175.795 175.800 0.087 0.000 1.121 74 F CA 0.172 58.236 58.000 0.106 0.000 1.112 74 F CB 0.814 39.872 39.000 0.096 0.000 1.126 74 F HN 0.765 nan 8.300 nan 0.000 0.481 75 D N 3.026 123.047 120.400 -0.632 0.000 3.103 75 D HA 0.281 4.921 4.640 0.000 0.000 0.337 75 D C -0.857 175.121 176.300 -0.537 0.000 1.356 75 D CA 0.332 54.007 54.000 -0.542 0.000 0.951 75 D CB 1.869 42.550 40.800 -0.199 0.000 1.438 75 D HN 0.511 nan 8.370 nan 0.000 0.562 76 K N -0.052 120.176 120.400 -0.288 0.000 3.257 76 K HA -0.077 4.243 4.320 0.000 0.000 0.270 76 K C -0.213 176.275 176.600 -0.186 0.000 0.984 76 K CA 1.134 57.312 56.287 -0.182 0.000 0.739 76 K CB -2.766 29.659 32.500 -0.126 0.000 1.351 76 K HN 0.315 nan 8.250 nan 0.000 0.463 77 V N 1.091 120.883 119.914 -0.202 0.000 3.051 77 V HA 0.521 4.641 4.120 0.000 0.000 0.306 77 V C 1.207 177.289 176.094 -0.020 0.000 1.083 77 V CA -0.074 62.159 62.300 -0.112 0.000 1.104 77 V CB 1.796 33.572 31.823 -0.079 0.000 1.027 77 V HN 0.809 nan 8.190 nan 0.000 0.483 78 S N 1.007 116.726 115.700 0.032 0.000 2.766 78 S HA 0.468 4.938 4.470 0.000 0.000 0.307 78 S C -0.205 174.419 174.600 0.040 0.000 1.121 78 S CA -0.718 57.503 58.200 0.035 0.000 0.980 78 S CB 1.535 64.767 63.200 0.053 0.000 1.159 78 S HN 0.697 nan 8.310 nan 0.000 0.546 79 S N 2.979 118.698 115.700 0.032 0.000 2.505 79 S HA 0.312 4.782 4.470 0.000 0.000 0.276 79 S C -2.219 172.404 174.600 0.039 0.000 1.274 79 S CA -0.771 57.448 58.200 0.032 0.000 1.053 79 S CB -0.149 63.065 63.200 0.022 0.000 0.919 79 S HN 0.394 nan 8.310 nan 0.000 0.490 80 P HA 0.185 nan 4.420 nan 0.000 0.268 80 P C -0.678 176.643 177.300 0.036 0.000 1.208 80 P CA -0.245 62.889 63.100 0.056 0.000 0.777 80 P CB 0.467 32.213 31.700 0.078 0.000 0.875 81 V N 1.295 121.220 119.914 0.018 0.000 3.019 81 V HA 0.652 4.772 4.120 0.000 0.000 0.317 81 V C -0.214 175.800 176.094 -0.134 0.000 1.094 81 V CA -0.247 62.031 62.300 -0.037 0.000 1.000 81 V CB 2.168 33.973 31.823 -0.030 0.000 1.060 81 V HN 0.592 nan 8.190 nan 0.000 0.443 82 S N 0.861 116.441 115.700 -0.199 0.000 2.546 82 S HA 0.583 5.053 4.470 0.000 0.000 0.272 82 S C -0.311 174.149 174.600 -0.233 0.000 1.140 82 S CA -0.256 57.700 58.200 -0.406 0.000 0.920 82 S CB 1.719 64.674 63.200 -0.408 0.000 1.083 82 S HN 1.070 nan 8.310 nan 0.000 0.476 83 T N 1.930 116.356 114.554 -0.213 0.000 2.726 83 T HA 0.355 4.705 4.350 0.000 0.000 0.294 83 T C 0.754 175.398 174.700 -0.094 0.000 1.013 83 T CA -0.489 61.541 62.100 -0.117 0.000 0.996 83 T CB 0.200 69.018 68.868 -0.083 0.000 1.016 83 T HN 0.566 nan 8.240 nan 0.000 0.529 84 M N 0.682 120.248 119.600 -0.057 0.000 2.869 84 M HA 0.301 4.781 4.480 0.000 0.000 0.338 84 M C -0.136 176.150 176.300 -0.024 0.000 1.227 84 M CA -0.203 55.074 55.300 -0.038 0.000 0.946 84 M CB -0.458 32.124 32.600 -0.031 0.000 1.299 84 M HN 0.726 nan 8.290 nan 0.000 0.518 85 M N 1.468 121.055 119.600 -0.022 0.000 2.235 85 M HA 0.543 5.023 4.480 0.000 0.000 0.351 85 M C -0.122 176.177 176.300 -0.002 0.000 1.178 85 M CA -0.049 55.244 55.300 -0.010 0.000 1.143 85 M CB 1.140 33.734 32.600 -0.009 0.000 1.530 85 M HN 0.341 nan 8.290 nan 0.000 0.461 86 A N 4.352 127.173 122.820 0.001 0.000 2.309 86 A HA 0.535 4.855 4.320 0.000 0.000 0.298 86 A C -0.690 176.900 177.584 0.009 0.000 1.165 86 A CA -0.708 51.333 52.037 0.006 0.000 0.821 86 A CB 0.138 19.141 19.000 0.004 0.000 1.102 86 A HN 0.977 nan 8.150 nan 0.000 0.500 87 c N 3.145 121.753 118.600 0.014 0.000 2.382 87 c HA 0.477 5.047 4.570 0.000 0.000 0.363 87 c C -0.040 174.057 174.090 0.012 0.000 1.213 87 c CA -0.525 55.814 56.329 0.016 0.000 2.363 87 c CB 0.526 43.050 42.510 0.023 0.000 2.397 87 c HN 0.905 nan 8.230 nan 0.000 0.573 88 P HA -0.115 nan 4.420 nan 0.000 0.215 88 P C -0.032 177.273 177.300 0.008 0.000 1.163 88 P CA 1.833 64.938 63.100 0.008 0.000 0.894 88 P CB 0.177 31.882 31.700 0.008 0.000 0.791 89 D N -3.322 117.083 120.400 0.009 0.000 3.088 89 D HA 0.358 4.998 4.640 0.000 0.000 0.275 89 D C -0.969 175.337 176.300 0.009 0.000 1.045 89 D CA 0.478 54.483 54.000 0.009 0.000 0.729 89 D CB 0.978 41.782 40.800 0.007 0.000 1.808 89 D HN 0.330 nan 8.370 nan 0.000 0.467 90 G N -0.166 108.640 108.800 0.010 0.000 2.369 90 G HA2 0.534 4.494 3.960 0.000 0.000 0.293 90 G HA3 0.534 4.494 3.960 0.000 0.000 0.293 90 G C -0.736 174.169 174.900 0.009 0.000 1.301 90 G CA 0.080 45.185 45.100 0.008 0.000 0.913 90 G HN 0.651 nan 8.290 nan 0.000 0.540 91 K N -0.623 119.780 120.400 0.006 0.000 2.448 91 K HA 0.717 5.037 4.320 0.000 0.000 0.278 91 K C 0.479 177.080 176.600 0.003 0.000 1.009 91 K CA 1.064 57.353 56.287 0.004 0.000 0.995 91 K CB -0.290 32.211 32.500 0.001 0.000 0.917 91 K HN 2.028 nan 8.250 nan 0.000 0.481 92 K N 1.986 122.386 120.400 0.001 0.000 2.273 92 K HA 0.564 4.884 4.320 0.000 0.000 0.287 92 K C 0.435 177.026 176.600 -0.015 0.000 1.089 92 K CA 0.167 56.450 56.287 -0.006 0.000 0.909 92 K CB -0.352 32.147 32.500 -0.003 0.000 1.123 92 K HN 1.219 nan 8.250 nan 0.000 0.473 93 E N 0.869 121.057 120.200 -0.020 0.000 2.345 93 E HA 0.599 4.949 4.350 0.000 0.000 0.259 93 E C 0.459 177.043 176.600 -0.027 0.000 1.117 93 E CA -0.131 56.259 56.400 -0.017 0.000 0.913 93 E CB 0.162 29.855 29.700 -0.012 0.000 1.057 93 E HN 1.130 nan 8.360 nan 0.000 0.432 94 K N 0.015 120.406 120.400 -0.015 0.000 2.297 94 K HA 0.669 4.989 4.320 0.000 0.000 0.286 94 K C 0.128 176.728 176.600 0.000 0.000 1.053 94 K CA 0.126 56.407 56.287 -0.010 0.000 0.940 94 K CB 0.128 32.630 32.500 0.003 0.000 1.019 94 K HN 1.250 nan 8.250 nan 0.000 0.475 95 K N 1.472 121.872 120.400 0.001 0.000 2.512 95 K HA 0.773 5.093 4.320 0.000 0.000 0.263 95 K C -1.322 175.333 176.600 0.092 0.000 0.966 95 K CA -0.711 55.597 56.287 0.036 0.000 0.851 95 K CB 1.446 33.945 32.500 -0.001 0.000 1.395 95 K HN 0.989 nan 8.250 nan 0.000 0.440 96 F N 1.800 121.732 119.950 -0.029 0.000 2.420 96 F HA 0.582 5.109 4.527 0.000 0.000 0.352 96 F C -0.334 175.459 175.800 -0.011 0.000 1.108 96 F CA -0.820 57.168 58.000 -0.020 0.000 1.162 96 F CB 1.222 40.209 39.000 -0.021 0.000 1.118 96 F HN 0.186 nan 8.300 nan 0.000 0.510 97 V N 5.943 125.569 119.914 -0.479 0.000 2.350 97 V HA 0.240 4.360 4.120 0.000 0.000 0.285 97 V C 0.027 175.742 176.094 -0.631 0.000 1.014 97 V CA -0.701 61.371 62.300 -0.380 0.000 0.831 97 V CB 1.372 33.097 31.823 -0.164 0.000 1.000 97 V HN 0.853 nan 8.190 nan 0.000 0.433 98 T N 4.636 118.892 114.554 -0.498 0.000 2.930 98 T HA 0.454 4.804 4.350 0.000 0.000 0.306 98 T C 0.469 175.067 174.700 -0.169 0.000 1.045 98 T CA 0.120 61.998 62.100 -0.369 0.000 1.134 98 T CB 1.093 69.876 68.868 -0.142 0.000 0.961 98 T HN 0.899 nan 8.240 nan 0.000 0.545 99 A N 2.644 125.376 122.820 -0.147 0.000 2.327 99 A HA 0.485 4.805 4.320 0.000 0.000 0.283 99 A C -0.583 177.028 177.584 0.044 0.000 1.127 99 A CA -0.621 51.411 52.037 -0.010 0.000 0.810 99 A CB 0.081 19.087 19.000 0.010 0.000 1.066 99 A HN 0.853 nan 8.150 nan 0.000 0.492 100 Y N 2.851 123.161 120.300 0.016 0.000 2.436 100 Y HA 0.429 4.979 4.550 0.000 0.000 0.343 100 Y C 0.055 175.990 175.900 0.058 0.000 1.008 100 Y CA -0.502 57.611 58.100 0.023 0.000 1.241 100 Y CB 0.481 38.954 38.460 0.022 0.000 1.153 100 Y HN 0.479 nan 8.280 nan 0.000 0.521 101 L N 7.003 127.939 121.223 -0.478 0.000 2.700 101 L HA 0.329 4.669 4.340 0.000 0.000 0.234 101 L C 1.389 177.936 176.870 -0.538 0.000 1.156 101 L CA 0.243 54.877 54.840 -0.343 0.000 0.946 101 L CB -0.774 41.193 42.059 -0.153 0.000 1.216 101 L HN 1.105 nan 8.230 nan 0.000 0.493 102 G N 1.013 109.074 108.800 -1.231 0.000 2.527 102 G HA2 -0.454 3.506 3.960 0.000 0.000 0.268 102 G HA3 -0.454 3.506 3.960 0.000 0.000 0.268 102 G C 0.439 175.140 174.900 -0.331 0.000 1.175 102 G CA 0.316 44.989 45.100 -0.711 0.000 0.962 102 G HN 0.293 nan 8.290 nan 0.000 0.560 103 D N 0.374 120.686 120.400 -0.146 0.000 2.340 103 D HA 0.599 5.239 4.640 0.000 0.000 0.220 103 D C 2.440 178.684 176.300 -0.093 0.000 1.039 103 D CA 2.021 55.967 54.000 -0.091 0.000 0.866 103 D CB -0.172 40.602 40.800 -0.043 0.000 0.913 103 D HN 1.551 nan 8.370 nan 0.000 0.523 104 A N 0.301 123.061 122.820 -0.100 0.000 2.119 104 A HA 0.403 4.723 4.320 0.000 0.000 0.217 104 A C 2.498 180.033 177.584 -0.082 0.000 1.153 104 A CA 1.387 53.388 52.037 -0.060 0.000 0.692 104 A CB -0.423 18.563 19.000 -0.022 0.000 0.799 104 A HN 0.529 nan 8.150 nan 0.000 0.458 105 G N -1.443 107.289 108.800 -0.112 0.000 2.956 105 G HA2 0.267 4.228 3.960 0.000 0.000 0.207 105 G HA3 0.267 4.228 3.960 0.000 0.000 0.207 105 G C 0.309 175.134 174.900 -0.125 0.000 1.162 105 G CA 0.154 45.181 45.100 -0.122 0.000 0.796 105 G HN 0.380 nan 8.290 nan 0.000 0.527 106 M N 1.110 120.637 119.600 -0.122 0.000 2.072 106 M HA 0.581 5.061 4.480 0.000 0.000 0.331 106 M C -1.299 174.953 176.300 -0.080 0.000 1.004 106 M CA -0.698 54.530 55.300 -0.120 0.000 0.952 106 M CB 1.390 33.892 32.600 -0.164 0.000 1.511 106 M HN -0.195 nan 8.290 nan 0.000 0.422 107 L N 3.282 124.466 121.223 -0.065 0.000 2.334 107 L HA 0.594 4.934 4.340 0.000 0.000 0.272 107 L C 0.132 177.020 176.870 0.030 0.000 1.020 107 L CA -0.460 54.357 54.840 -0.038 0.000 0.812 107 L CB 1.440 43.428 42.059 -0.118 0.000 1.264 107 L HN 0.617 nan 8.230 nan 0.000 0.439 108 R N 1.119 121.652 120.500 0.055 0.000 2.522 108 R HA -0.015 4.325 4.340 0.000 0.000 0.284 108 R C -1.178 175.197 176.300 0.124 0.000 1.032 108 R CA -0.108 56.047 56.100 0.093 0.000 1.049 108 R CB 0.136 30.487 30.300 0.085 0.000 0.956 108 R HN 0.533 nan 8.270 nan 0.000 0.422 109 Y N 4.491 124.808 120.300 0.028 0.000 2.359 109 Y HA 0.154 4.704 4.550 0.000 0.000 0.334 109 Y C -0.671 175.241 175.900 0.019 0.000 1.058 109 Y CA -0.010 58.105 58.100 0.024 0.000 1.244 109 Y CB 0.658 39.143 38.460 0.040 0.000 1.187 109 Y HN 0.743 nan 8.280 nan 0.000 0.510 110 N N 2.795 121.516 118.700 0.035 0.000 2.621 110 N HA 0.072 4.812 4.740 0.000 0.000 0.271 110 N C -0.161 175.314 175.510 -0.059 0.000 1.181 110 N CA 0.134 53.219 53.050 0.059 0.000 0.805 110 N CB 0.800 39.307 38.487 0.034 0.000 1.351 110 N HN 0.509 nan 8.380 nan 0.000 0.539 111 S N 2.522 118.224 115.700 0.004 0.000 2.447 111 S HA -0.103 4.367 4.470 0.000 0.000 0.233 111 S C 1.404 175.975 174.600 -0.048 0.000 1.006 111 S CA 0.486 58.653 58.200 -0.055 0.000 0.957 111 S CB -0.123 63.110 63.200 0.055 0.000 0.773 111 S HN 0.472 nan 8.310 nan 0.000 0.507 112 K N 0.298 120.683 120.400 -0.024 0.000 2.211 112 K HA 0.091 4.411 4.320 0.000 0.000 0.204 112 K C 0.179 176.729 176.600 -0.084 0.000 1.047 112 K CA 0.580 56.847 56.287 -0.033 0.000 0.935 112 K CB -0.517 31.971 32.500 -0.021 0.000 0.728 112 K HN 0.365 nan 8.250 nan 0.000 0.452 113 L N 0.827 121.981 121.223 -0.116 0.000 2.388 113 L HA 0.349 4.689 4.340 0.000 0.000 0.264 113 L C -2.498 174.287 176.870 -0.143 0.000 0.998 113 L CA -2.497 52.243 54.840 -0.166 0.000 0.817 113 L CB 2.237 44.158 42.059 -0.231 0.000 1.338 113 L HN -0.123 nan 8.230 nan 0.000 0.414 114 P HA 0.238 nan 4.420 nan 0.000 0.275 114 P C -0.645 176.552 177.300 -0.170 0.000 1.228 114 P CA -0.144 62.846 63.100 -0.183 0.000 0.786 114 P CB 0.859 32.428 31.700 -0.220 0.000 0.927 115 I N 2.123 122.579 120.570 -0.190 0.000 2.371 115 I HA 0.184 4.354 4.170 0.000 0.000 0.290 115 I C 0.123 176.162 176.117 -0.130 0.000 1.028 115 I CA -0.669 60.568 61.300 -0.107 0.000 1.345 115 I CB 1.221 39.107 38.000 -0.189 0.000 1.407 115 I HN 0.016 nan 8.210 nan 0.000 0.501 116 V N 7.685 127.579 119.914 -0.034 0.000 2.407 116 V HA 0.376 4.496 4.120 0.000 0.000 0.291 116 V C -0.148 176.013 176.094 0.112 0.000 1.018 116 V CA -0.590 61.632 62.300 -0.130 0.000 0.842 116 V CB 1.917 33.523 31.823 -0.361 0.000 0.996 116 V HN 0.398 nan 8.190 nan 0.000 0.426 117 V N 5.307 125.226 119.914 0.008 0.000 2.495 117 V HA 0.520 4.640 4.120 0.000 0.000 0.298 117 V C -1.117 175.008 176.094 0.052 0.000 1.031 117 V CA -0.889 61.514 62.300 0.172 0.000 0.871 117 V CB 1.806 33.689 31.823 0.101 0.000 0.988 117 V HN 0.709 nan 8.190 nan 0.000 0.432 118 Y N 2.430 122.840 120.300 0.184 0.000 2.331 118 Y HA 0.654 5.204 4.550 0.000 0.000 0.338 118 Y C 0.815 176.827 175.900 0.187 0.000 0.992 118 Y CA -0.594 57.594 58.100 0.147 0.000 1.121 118 Y CB 1.994 40.541 38.460 0.145 0.000 1.184 118 Y HN 0.786 nan 8.280 nan 0.000 0.469 119 T N 0.707 115.427 114.554 0.277 0.000 2.907 119 T HA 0.590 4.940 4.350 0.000 0.000 0.290 119 T C -2.993 171.844 174.700 0.228 0.000 1.066 119 T CA -3.081 59.204 62.100 0.309 0.000 1.012 119 T CB 2.007 71.037 68.868 0.270 0.000 1.184 119 T HN 0.109 nan 8.240 nan 0.000 0.522 120 P HA 0.005 nan 4.420 nan 0.000 0.266 120 P C 0.836 178.214 177.300 0.130 0.000 1.186 120 P CA 0.172 63.358 63.100 0.144 0.000 0.767 120 P CB 0.465 32.244 31.700 0.133 0.000 0.820 121 D N 2.458 122.915 120.400 0.095 0.000 2.178 121 D HA -0.221 4.419 4.640 0.000 0.000 0.201 121 D C 0.899 177.245 176.300 0.076 0.000 0.980 121 D CA 1.457 55.502 54.000 0.075 0.000 0.842 121 D CB -0.805 40.029 40.800 0.057 0.000 0.948 121 D HN 0.402 nan 8.370 nan 0.000 0.472 122 N N 1.274 120.025 118.700 0.085 0.000 2.461 122 N HA -0.065 4.675 4.740 0.000 0.000 0.188 122 N C 0.458 176.035 175.510 0.112 0.000 1.134 122 N CA 0.264 53.365 53.050 0.086 0.000 0.878 122 N CB -0.012 38.520 38.487 0.076 0.000 0.972 122 N HN 0.243 nan 8.380 nan 0.000 0.456 123 V N -2.547 117.451 119.914 0.141 0.000 2.769 123 V HA 0.584 4.704 4.120 0.000 0.000 0.312 123 V C -0.515 175.666 176.094 0.146 0.000 1.058 123 V CA -1.121 61.276 62.300 0.162 0.000 0.952 123 V CB 1.926 33.879 31.823 0.217 0.000 1.019 123 V HN -0.106 nan 8.190 nan 0.000 0.445 124 D N 1.212 121.725 120.400 0.189 0.000 2.350 124 D HA 0.672 5.312 4.640 0.000 0.000 0.238 124 D C -1.145 175.245 176.300 0.151 0.000 0.989 124 D CA -0.262 53.820 54.000 0.137 0.000 0.921 124 D CB 2.725 43.575 40.800 0.084 0.000 1.297 124 D HN 0.488 nan 8.370 nan 0.000 0.490 125 V N 1.532 121.476 119.914 0.050 0.000 2.448 125 V HA 0.385 4.505 4.120 0.000 0.000 0.295 125 V C 0.101 176.210 176.094 0.025 0.000 1.025 125 V CA -0.604 61.724 62.300 0.047 0.000 0.859 125 V CB 1.828 33.656 31.823 0.009 0.000 0.988 125 V HN 0.350 nan 8.190 nan 0.000 0.431 126 K N 3.378 123.813 120.400 0.058 0.000 2.346 126 K HA 0.845 5.165 4.320 0.000 0.000 0.238 126 K C -1.601 175.108 176.600 0.183 0.000 1.039 126 K CA -0.845 55.459 56.287 0.027 0.000 0.861 126 K CB 2.664 35.070 32.500 -0.156 0.000 1.278 126 K HN 0.721 nan 8.250 nan 0.000 0.460 127 Y N -1.821 118.464 120.300 -0.025 0.000 2.656 127 Y HA 0.585 5.135 4.550 0.000 0.000 0.334 127 Y C -1.442 174.475 175.900 0.029 0.000 1.179 127 Y CA -1.434 56.671 58.100 0.008 0.000 1.050 127 Y CB 1.030 39.479 38.460 -0.018 0.000 1.308 127 Y HN 0.656 nan 8.280 nan 0.000 0.456 128 R N 0.456 121.047 120.500 0.152 0.000 2.764 128 R HA 0.892 5.232 4.340 0.000 0.000 0.270 128 R C -2.217 174.226 176.300 0.239 0.000 1.014 128 R CA -1.182 54.950 56.100 0.053 0.000 0.904 128 R CB 2.006 32.273 30.300 -0.054 0.000 1.236 128 R HN 0.521 nan 8.270 nan 0.000 0.466 129 V N 0.857 120.860 119.914 0.149 0.000 2.612 129 V HA 0.466 4.587 4.120 0.000 0.000 0.301 129 V C -1.007 175.155 176.094 0.114 0.000 1.046 129 V CA -0.422 62.034 62.300 0.260 0.000 0.946 129 V CB 1.293 33.266 31.823 0.249 0.000 1.003 129 V HN 0.614 nan 8.190 nan 0.000 0.459 130 W N 2.605 123.947 121.300 0.070 0.000 2.666 130 W HA 0.634 5.294 4.660 0.000 0.000 0.334 130 W C -0.032 176.492 176.519 0.009 0.000 1.051 130 W CA -0.653 56.712 57.345 0.033 0.000 1.224 130 W CB 1.419 30.899 29.460 0.034 0.000 1.405 130 W HN 0.298 nan 8.180 nan 0.000 0.513 131 K N 1.955 122.452 120.400 0.160 0.000 2.270 131 K HA 0.767 5.087 4.320 0.000 0.000 0.255 131 K C -0.336 176.322 176.600 0.097 0.000 0.936 131 K CA -0.702 55.632 56.287 0.078 0.000 0.809 131 K CB 1.474 33.977 32.500 0.005 0.000 1.131 131 K HN 0.581 nan 8.250 nan 0.000 0.427 132 A N 3.277 126.139 122.820 0.069 0.000 2.388 132 A HA 0.143 4.463 4.320 0.000 0.000 0.257 132 A C -0.045 177.563 177.584 0.040 0.000 1.095 132 A CA -0.332 51.742 52.037 0.061 0.000 0.791 132 A CB 0.107 19.132 19.000 0.042 0.000 1.029 132 A HN 0.872 nan 8.150 nan 0.000 0.489 133 E N 1.359 121.585 120.200 0.043 0.000 2.371 133 E HA 0.466 4.817 4.350 0.000 0.000 0.257 133 E C 0.853 177.465 176.600 0.020 0.000 1.134 133 E CA 0.105 56.522 56.400 0.028 0.000 0.919 133 E CB 0.487 30.206 29.700 0.030 0.000 1.025 133 E HN 0.605 nan 8.360 nan 0.000 0.438 134 E N 1.351 121.559 120.200 0.014 0.000 2.158 134 E HA 0.008 4.358 4.350 0.000 0.000 0.191 134 E C 1.153 177.760 176.600 0.011 0.000 0.982 134 E CA 1.395 57.801 56.400 0.010 0.000 0.823 134 E CB -0.635 29.069 29.700 0.006 0.000 0.766 134 E HN 0.726 nan 8.360 nan 0.000 0.468 135 K N 0.601 121.009 120.400 0.013 0.000 2.322 135 K HA 0.629 4.949 4.320 0.000 0.000 0.283 135 K C -0.161 176.447 176.600 0.013 0.000 1.042 135 K CA -0.174 56.120 56.287 0.012 0.000 0.958 135 K CB 0.057 32.563 32.500 0.011 0.000 0.984 135 K HN 0.423 nan 8.250 nan 0.000 0.473 136 I N 2.644 123.221 120.570 0.012 0.000 2.362 136 I HA 0.259 4.429 4.170 0.000 0.000 0.289 136 I C -0.218 175.905 176.117 0.010 0.000 0.994 136 I CA -0.658 60.649 61.300 0.012 0.000 1.158 136 I CB 1.741 39.748 38.000 0.011 0.000 1.315 136 I HN 0.793 nan 8.210 nan 0.000 0.451 137 D N 4.666 125.072 120.400 0.011 0.000 2.449 137 D HA 0.393 5.033 4.640 0.000 0.000 0.250 137 D C -0.917 175.388 176.300 0.009 0.000 1.050 137 D CA -0.600 53.405 54.000 0.010 0.000 1.024 137 D CB 2.012 42.819 40.800 0.011 0.000 1.218 137 D HN 0.410 nan 8.370 nan 0.000 0.566 138 N N -0.664 118.041 118.700 0.008 0.000 2.417 138 N HA 0.529 5.269 4.740 0.000 0.000 0.300 138 N C -0.683 174.831 175.510 0.007 0.000 1.102 138 N CA -0.516 52.538 53.050 0.007 0.000 0.886 138 N CB 1.839 40.330 38.487 0.006 0.000 1.203 138 N HN 0.367 nan 8.380 nan 0.000 0.496 139 A N 0.790 123.614 122.820 0.006 0.000 2.304 139 A HA 0.520 4.840 4.320 0.000 0.000 0.271 139 A C -0.220 177.368 177.584 0.006 0.000 1.091 139 A CA -0.429 51.612 52.037 0.006 0.000 0.812 139 A CB 0.374 19.378 19.000 0.006 0.000 1.056 139 A HN 0.442 nan 8.150 nan 0.000 0.489 140 V N 1.047 120.964 119.914 0.005 0.000 2.716 140 V HA 0.410 4.530 4.120 0.000 0.000 0.304 140 V C 0.163 176.260 176.094 0.004 0.000 1.053 140 V CA -0.554 61.749 62.300 0.005 0.000 0.984 140 V CB 1.567 33.393 31.823 0.005 0.000 1.021 140 V HN 0.729 nan 8.190 nan 0.000 0.467 141 V N 6.591 126.508 119.914 0.004 0.000 2.333 141 V HA 0.690 4.810 4.120 0.000 0.000 0.274 141 V C 0.028 176.124 176.094 0.003 0.000 1.028 141 V CA -0.164 62.138 62.300 0.004 0.000 0.851 141 V CB 0.339 32.164 31.823 0.003 0.000 1.000 141 V HN 1.055 nan 8.190 nan 0.000 0.456 142 R N 0.000 120.502 120.500 0.003 0.000 2.786 142 R HA 0.000 4.340 4.340 0.000 0.000 0.208 142 R CA 0.000 56.102 56.100 0.003 0.000 0.921 142 R CB 0.000 30.302 30.300 0.003 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535