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 3bj2_1_B DATA FIRST_RESID 1 DATA SEQUENCE VVWTDFERAT IADIFSKLDY EAVGGATLAR CLIVYPWTQR YFGNFGNLYN DATA SEQUENCE AAAIMGNPMI AKHGTTILHG LDRAVKNMDN IKATYAELSV LHSEKLHVDP DATA SEQUENCE DNFKLLSDCL TIVVAAQLGK AFSGEVQAAF QKFLSVVVSA LGKQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.791 176.094 -0.505 0.000 1.182 1 V CA 0.000 62.002 62.300 -0.496 0.000 1.235 1 V CB 0.000 31.333 31.823 -0.817 0.000 1.184 2 V N 3.513 123.169 119.914 -0.430 0.000 2.328 2 V HA 0.704 4.823 4.120 -0.002 0.000 0.278 2 V C -0.556 175.391 176.094 -0.246 0.000 1.021 2 V CA -0.560 61.585 62.300 -0.257 0.000 0.838 2 V CB 1.024 32.779 31.823 -0.112 0.000 0.999 2 V HN 0.811 nan 8.190 nan 0.000 0.447 3 W N 3.279 124.597 121.300 0.030 0.000 2.272 3 W HA 0.578 5.237 4.660 -0.001 0.000 0.318 3 W C 1.204 177.753 176.519 0.050 0.000 1.255 3 W CA -0.156 57.216 57.345 0.045 0.000 1.200 3 W CB 1.325 30.811 29.460 0.042 0.000 1.170 3 W HN 0.830 nan 8.180 nan 0.000 0.549 4 T N -1.187 113.567 114.554 0.332 0.000 2.828 4 T HA 0.051 4.400 4.350 -0.002 0.000 0.290 4 T C 0.816 175.650 174.700 0.223 0.000 1.019 4 T CA -0.414 61.828 62.100 0.237 0.000 1.031 4 T CB 1.132 70.133 68.868 0.222 0.000 1.001 4 T HN 0.396 nan 8.240 nan 0.000 0.531 5 D N -0.017 120.484 120.400 0.170 0.000 2.123 5 D HA -0.077 4.562 4.640 -0.002 0.000 0.196 5 D C 1.414 177.788 176.300 0.122 0.000 0.992 5 D CA 1.026 55.100 54.000 0.124 0.000 0.833 5 D CB -0.461 40.402 40.800 0.104 0.000 0.954 5 D HN 0.661 nan 8.370 nan 0.000 0.455 6 F N 1.632 121.615 119.950 0.055 0.000 2.126 6 F HA -0.198 4.328 4.527 -0.002 0.000 0.299 6 F C 2.162 177.993 175.800 0.052 0.000 1.096 6 F CA 1.571 59.597 58.000 0.045 0.000 1.255 6 F CB 0.051 39.078 39.000 0.045 0.000 0.997 6 F HN -0.059 nan 8.300 nan 0.000 0.479 7 E N -0.081 120.188 120.200 0.115 0.000 2.051 7 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 7 E C 2.312 178.838 176.600 -0.123 0.000 0.991 7 E CA 1.280 57.722 56.400 0.070 0.000 0.799 7 E CB -0.173 29.753 29.700 0.375 0.000 0.748 7 E HN 0.443 nan 8.360 nan 0.000 0.449 8 R N 0.424 120.856 120.500 -0.112 0.000 2.081 8 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 8 R C 2.373 178.541 176.300 -0.220 0.000 1.131 8 R CA 1.200 57.161 56.100 -0.233 0.000 0.960 8 R CB -0.324 29.890 30.300 -0.144 0.000 0.856 8 R HN 0.111 nan 8.270 nan 0.000 0.436 9 A N 0.415 123.117 122.820 -0.197 0.000 1.898 9 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 9 A C 2.198 179.631 177.584 -0.252 0.000 1.181 9 A CA 1.790 53.709 52.037 -0.197 0.000 0.620 9 A CB -0.764 18.131 19.000 -0.174 0.000 0.819 9 A HN 0.254 nan 8.150 nan 0.000 0.442 10 T N 0.468 114.785 114.554 -0.396 0.000 2.746 10 T HA -0.109 4.240 4.350 -0.002 0.000 0.267 10 T C 1.778 176.373 174.700 -0.175 0.000 1.039 10 T CA 1.489 63.368 62.100 -0.369 0.000 1.142 10 T CB -0.259 68.267 68.868 -0.570 0.000 0.866 10 T HN 0.277 nan 8.240 nan 0.000 0.444 11 I N 1.513 121.976 120.570 -0.177 0.000 2.233 11 I HA -0.017 4.152 4.170 -0.002 0.000 0.243 11 I C 2.874 178.963 176.117 -0.047 0.000 1.093 11 I CA 0.905 62.125 61.300 -0.133 0.000 1.380 11 I CB -1.633 36.124 38.000 -0.405 0.000 1.067 11 I HN 0.174 nan 8.210 nan 0.000 0.413 12 A N 0.060 122.804 122.820 -0.128 0.000 1.930 12 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 12 A C 2.174 179.760 177.584 0.003 0.000 1.175 12 A CA 1.699 53.699 52.037 -0.061 0.000 0.627 12 A CB -0.632 18.305 19.000 -0.106 0.000 0.815 12 A HN 0.420 nan 8.150 nan 0.000 0.443 13 D N 0.181 120.553 120.400 -0.048 0.000 2.084 13 D HA -0.150 4.489 4.640 -0.002 0.000 0.194 13 D C 1.908 178.187 176.300 -0.035 0.000 0.990 13 D CA 1.574 55.544 54.000 -0.050 0.000 0.826 13 D CB -0.127 40.617 40.800 -0.094 0.000 0.971 13 D HN 0.478 nan 8.370 nan 0.000 0.453 14 I N 0.037 120.579 120.570 -0.046 0.000 2.118 14 I HA -0.315 3.853 4.170 -0.002 0.000 0.241 14 I C 2.399 178.430 176.117 -0.143 0.000 1.070 14 I CA 1.117 62.337 61.300 -0.133 0.000 1.327 14 I CB -0.421 37.442 38.000 -0.229 0.000 1.034 14 I HN -0.030 nan 8.210 nan 0.000 0.405 15 F N 0.946 120.880 119.950 -0.026 0.000 2.216 15 F HA -0.219 4.307 4.527 -0.002 0.000 0.300 15 F C 2.919 178.766 175.800 0.078 0.000 1.085 15 F CA 1.593 59.643 58.000 0.084 0.000 1.326 15 F CB -0.761 38.291 39.000 0.087 0.000 1.027 15 F HN 0.144 nan 8.300 nan 0.000 0.497 16 S N -0.610 115.178 115.700 0.146 0.000 2.500 16 S HA -0.172 4.297 4.470 -0.002 0.000 0.239 16 S C 1.734 176.321 174.600 -0.021 0.000 0.989 16 S CA 1.016 59.235 58.200 0.032 0.000 0.951 16 S CB -0.315 62.888 63.200 0.004 0.000 0.759 16 S HN 0.279 nan 8.310 nan 0.000 0.523 17 K N 0.246 120.628 120.400 -0.031 0.000 2.361 17 K HA 0.414 4.733 4.320 -0.002 0.000 0.194 17 K C -0.075 176.484 176.600 -0.068 0.000 1.032 17 K CA 0.080 56.329 56.287 -0.062 0.000 1.048 17 K CB 0.187 32.635 32.500 -0.086 0.000 0.842 17 K HN 0.422 nan 8.250 nan 0.000 0.526 18 L N 1.468 122.668 121.223 -0.040 0.000 2.275 18 L HA 0.248 4.586 4.340 -0.002 0.000 0.288 18 L C -0.149 176.747 176.870 0.042 0.000 1.046 18 L CA -0.777 54.059 54.840 -0.006 0.000 0.805 18 L CB 1.052 43.101 42.059 -0.017 0.000 1.193 18 L HN 0.055 nan 8.230 nan 0.000 0.426 19 D N 2.542 122.950 120.400 0.014 0.000 2.338 19 D HA 0.000 4.639 4.640 -0.002 0.000 0.255 19 D C 0.769 177.159 176.300 0.150 0.000 1.237 19 D CA 0.136 54.144 54.000 0.013 0.000 0.883 19 D CB 0.667 41.464 40.800 -0.005 0.000 1.087 19 D HN 0.471 nan 8.370 nan 0.000 0.485 20 Y N 2.117 122.385 120.300 -0.052 0.000 2.224 20 Y HA -0.217 4.332 4.550 -0.002 0.000 0.289 20 Y C 2.394 178.276 175.900 -0.030 0.000 1.146 20 Y CA 0.559 58.612 58.100 -0.078 0.000 1.182 20 Y CB 0.330 38.648 38.460 -0.236 0.000 0.983 20 Y HN 0.531 nan 8.280 nan 0.000 0.524 21 E N 0.613 120.911 120.200 0.164 0.000 2.016 21 E HA -0.181 4.168 4.350 -0.002 0.000 0.190 21 E C 2.372 179.013 176.600 0.068 0.000 0.985 21 E CA 1.013 57.480 56.400 0.112 0.000 0.802 21 E CB -0.189 29.569 29.700 0.097 0.000 0.762 21 E HN 0.322 nan 8.360 nan 0.000 0.448 22 A N 0.637 123.487 122.820 0.050 0.000 1.859 22 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 22 A C 2.470 180.062 177.584 0.013 0.000 1.198 22 A CA 1.983 54.033 52.037 0.022 0.000 0.629 22 A CB -1.039 17.965 19.000 0.007 0.000 0.830 22 A HN 0.253 nan 8.150 nan 0.000 0.446 23 V N -0.156 119.768 119.914 0.017 0.000 2.358 23 V HA -0.144 3.975 4.120 -0.002 0.000 0.246 23 V C 2.808 178.899 176.094 -0.006 0.000 1.047 23 V CA 1.944 64.239 62.300 -0.009 0.000 1.035 23 V CB -1.449 30.361 31.823 -0.022 0.000 0.658 23 V HN 0.654 nan 8.190 nan 0.000 0.452 24 G N 0.032 108.838 108.800 0.011 0.000 2.418 24 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.217 24 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.217 24 G C 1.629 176.530 174.900 0.001 0.000 1.158 24 G CA 0.939 46.038 45.100 -0.001 0.000 0.771 24 G HN 0.573 nan 8.290 nan 0.000 0.545 25 G N 1.130 109.938 108.800 0.014 0.000 2.421 25 G HA2 0.036 3.995 3.960 -0.002 0.000 0.216 25 G HA3 0.036 3.995 3.960 -0.002 0.000 0.216 25 G C 2.074 176.971 174.900 -0.006 0.000 1.171 25 G CA 1.579 46.685 45.100 0.011 0.000 0.775 25 G HN 0.640 nan 8.290 nan 0.000 0.543 26 A N 0.097 122.911 122.820 -0.010 0.000 1.933 26 A HA -0.009 4.310 4.320 -0.002 0.000 0.218 26 A C 2.527 180.097 177.584 -0.022 0.000 1.175 26 A CA 2.468 54.492 52.037 -0.021 0.000 0.628 26 A CB -0.891 18.093 19.000 -0.027 0.000 0.814 26 A HN 0.310 nan 8.150 nan 0.000 0.444 27 T N -0.056 114.489 114.554 -0.015 0.000 2.701 27 T HA -0.110 4.239 4.350 -0.002 0.000 0.263 27 T C 1.860 176.558 174.700 -0.004 0.000 1.040 27 T CA 1.506 63.605 62.100 -0.001 0.000 1.147 27 T CB -0.374 68.502 68.868 0.013 0.000 0.865 27 T HN 0.299 nan 8.240 nan 0.000 0.426 28 L N 1.533 122.744 121.223 -0.019 0.000 2.017 28 L HA 0.068 4.406 4.340 -0.002 0.000 0.208 28 L C 2.629 179.455 176.870 -0.074 0.000 1.073 28 L CA 1.966 56.773 54.840 -0.054 0.000 0.745 28 L CB -1.176 40.832 42.059 -0.085 0.000 0.894 28 L HN 0.233 nan 8.230 nan 0.000 0.432 29 A N -0.496 122.289 122.820 -0.058 0.000 1.883 29 A HA -0.295 4.024 4.320 -0.002 0.000 0.217 29 A C 2.440 179.988 177.584 -0.060 0.000 1.186 29 A CA 2.000 54.002 52.037 -0.057 0.000 0.624 29 A CB -0.659 18.317 19.000 -0.039 0.000 0.822 29 A HN 0.466 nan 8.150 nan 0.000 0.444 30 R N -0.209 120.261 120.500 -0.050 0.000 2.080 30 R HA -0.166 4.173 4.340 -0.002 0.000 0.236 30 R C 2.291 178.550 176.300 -0.068 0.000 1.137 30 R CA 2.028 58.093 56.100 -0.058 0.000 0.943 30 R CB -1.619 28.659 30.300 -0.035 0.000 0.846 30 R HN 0.581 nan 8.270 nan 0.000 0.431 31 C N -0.077 119.214 119.300 -0.014 0.000 2.413 31 C HA -0.052 4.407 4.460 -0.002 0.000 0.276 31 C C 2.481 177.449 174.990 -0.037 0.000 1.236 31 C CA 0.995 60.039 59.018 0.044 0.000 1.735 31 C CB -1.175 26.615 27.740 0.083 0.000 2.031 31 C HN 0.600 nan 8.230 nan 0.000 0.474 32 L N -0.026 121.157 121.223 -0.067 0.000 2.275 32 L HA -0.046 4.293 4.340 -0.002 0.000 0.215 32 L C 2.264 179.071 176.870 -0.105 0.000 1.119 32 L CA 1.190 55.981 54.840 -0.080 0.000 0.790 32 L CB -0.487 41.526 42.059 -0.077 0.000 0.919 32 L HN 0.411 nan 8.230 nan 0.000 0.443 33 I N -1.376 119.122 120.570 -0.120 0.000 2.494 33 I HA -0.130 4.039 4.170 -0.002 0.000 0.250 33 I C 2.232 178.222 176.117 -0.211 0.000 1.112 33 I CA 0.437 61.658 61.300 -0.131 0.000 1.438 33 I CB 0.163 38.100 38.000 -0.105 0.000 1.111 33 I HN -0.065 nan 8.210 nan 0.000 0.431 34 V N -0.380 119.345 119.914 -0.316 0.000 2.488 34 V HA -0.154 3.965 4.120 -0.002 0.000 0.246 34 V C 0.121 175.726 176.094 -0.814 0.000 1.046 34 V CA 1.237 63.202 62.300 -0.559 0.000 1.053 34 V CB -0.476 30.931 31.823 -0.694 0.000 0.679 34 V HN 0.305 nan 8.190 nan 0.000 0.458 35 Y N 0.066 120.112 120.300 -0.423 0.000 2.748 35 Y HA 0.403 4.952 4.550 -0.002 0.000 0.359 35 Y C -1.901 173.355 175.900 -1.075 0.000 1.030 35 Y CA -2.921 54.566 58.100 -1.022 0.000 1.169 35 Y CB 0.499 38.393 38.460 -0.943 0.000 1.127 35 Y HN 0.164 nan 8.280 nan 0.000 0.644 36 P HA -0.143 nan 4.420 nan 0.000 0.226 36 P C 1.166 178.436 177.300 -0.051 0.000 1.153 36 P CA 1.164 64.152 63.100 -0.185 0.000 0.777 36 P CB -0.089 31.606 31.700 -0.008 0.000 0.794 37 W N 0.840 122.217 121.300 0.130 0.000 2.421 37 W HA -0.101 4.558 4.660 -0.001 0.000 0.270 37 W C 1.548 178.137 176.519 0.117 0.000 1.233 37 W CA 1.502 58.902 57.345 0.091 0.000 1.226 37 W CB -2.531 26.973 29.460 0.073 0.000 1.121 37 W HN -0.062 nan 8.180 nan 0.000 0.579 38 T N -1.440 113.081 114.554 -0.055 0.000 2.897 38 T HA -0.259 4.090 4.350 -0.002 0.000 0.271 38 T C 1.537 176.428 174.700 0.318 0.000 1.084 38 T CA 1.729 63.969 62.100 0.233 0.000 1.123 38 T CB -0.627 68.319 68.868 0.130 0.000 0.865 38 T HN 0.480 nan 8.240 nan 0.000 0.496 39 Q N 0.473 120.380 119.800 0.178 0.000 2.234 39 Q HA -0.055 4.284 4.340 -0.002 0.000 0.206 39 Q C 2.512 178.589 176.000 0.130 0.000 0.980 39 Q CA 1.141 57.057 55.803 0.187 0.000 0.869 39 Q CB -0.269 28.538 28.738 0.114 0.000 0.912 39 Q HN 0.568 nan 8.270 nan 0.000 0.436 40 R N -0.052 120.455 120.500 0.011 0.000 2.105 40 R HA -0.195 4.144 4.340 -0.002 0.000 0.239 40 R C 1.388 177.529 176.300 -0.264 0.000 1.135 40 R CA 1.424 57.428 56.100 -0.160 0.000 0.967 40 R CB -0.095 30.034 30.300 -0.285 0.000 0.861 40 R HN 0.317 nan 8.270 nan 0.000 0.442 41 Y N -1.156 119.068 120.300 -0.128 0.000 2.497 41 Y HA -0.097 4.451 4.550 -0.002 0.000 0.292 41 Y C 0.594 176.075 175.900 -0.698 0.000 1.137 41 Y CA 0.736 58.584 58.100 -0.419 0.000 1.285 41 Y CB 0.157 38.274 38.460 -0.572 0.000 0.991 41 Y HN 0.006 nan 8.280 nan 0.000 0.556 42 F N -1.563 118.317 119.950 -0.118 0.000 2.908 42 F HA 0.398 4.925 4.527 -0.001 0.000 0.328 42 F C 1.689 177.461 175.800 -0.046 0.000 1.211 42 F CA -0.587 57.203 58.000 -0.350 0.000 1.291 42 F CB 0.020 38.529 39.000 -0.818 0.000 0.962 42 F HN -0.107 nan 8.300 nan 0.000 0.505 43 G N 0.106 108.974 108.800 0.113 0.000 2.498 43 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.219 43 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.219 43 G C 0.890 175.899 174.900 0.181 0.000 1.119 43 G CA 0.491 45.662 45.100 0.119 0.000 0.766 43 G HN 0.412 nan 8.290 nan 0.000 0.552 44 N N -0.472 118.399 118.700 0.286 0.000 2.376 44 N HA 0.291 5.030 4.740 -0.002 0.000 0.249 44 N C -0.201 175.507 175.510 0.330 0.000 1.140 44 N CA -0.319 52.886 53.050 0.259 0.000 0.870 44 N CB 0.276 38.869 38.487 0.177 0.000 1.124 44 N HN 0.157 nan 8.380 nan 0.000 0.505 45 F N 0.071 120.070 119.950 0.083 0.000 2.706 45 F HA 0.387 4.912 4.527 -0.002 0.000 0.313 45 F C 1.566 177.400 175.800 0.056 0.000 1.096 45 F CA -0.135 57.912 58.000 0.078 0.000 1.219 45 F CB 0.466 39.530 39.000 0.106 0.000 1.051 45 F HN 0.096 nan 8.300 nan 0.000 0.568 46 G N 0.554 109.468 108.800 0.191 0.000 2.516 46 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.220 46 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.220 46 G C -0.425 174.545 174.900 0.116 0.000 1.165 46 G CA -0.675 44.495 45.100 0.116 0.000 1.013 46 G HN 0.101 nan 8.290 nan 0.000 0.590 47 N N 1.071 119.830 118.700 0.099 0.000 2.427 47 N HA 0.368 5.107 4.740 -0.002 0.000 0.269 47 N C 0.352 175.933 175.510 0.119 0.000 1.235 47 N CA 0.265 53.377 53.050 0.105 0.000 0.934 47 N CB 1.004 39.540 38.487 0.080 0.000 1.121 47 N HN 0.623 nan 8.380 nan 0.000 0.480 48 L N 4.970 126.288 121.223 0.158 0.000 3.521 48 L HA 0.191 4.530 4.340 -0.002 0.000 0.323 48 L C -0.065 176.928 176.870 0.205 0.000 1.268 48 L CA -0.049 54.883 54.840 0.153 0.000 1.064 48 L CB -0.065 42.080 42.059 0.144 0.000 1.455 48 L HN 0.618 nan 8.230 nan 0.000 0.622 49 Y N -2.932 117.381 120.300 0.023 0.000 2.435 49 Y HA 0.438 4.987 4.550 -0.002 0.000 0.270 49 Y C 0.629 176.535 175.900 0.010 0.000 1.093 49 Y CA -0.554 57.557 58.100 0.018 0.000 1.226 49 Y CB -0.281 38.195 38.460 0.025 0.000 1.289 49 Y HN 0.007 nan 8.280 nan 0.000 0.529 50 N N 1.523 119.978 118.700 -0.409 0.000 2.453 50 N HA 0.158 4.897 4.740 -0.002 0.000 0.253 50 N C 1.117 176.540 175.510 -0.145 0.000 1.252 50 N CA 1.026 53.881 53.050 -0.324 0.000 0.917 50 N CB 1.843 40.198 38.487 -0.220 0.000 1.117 50 N HN 0.518 nan 8.380 nan 0.000 0.442 51 A N 3.069 125.815 122.820 -0.124 0.000 1.935 51 A HA 0.103 4.422 4.320 -0.002 0.000 0.214 51 A C 2.042 179.593 177.584 -0.055 0.000 1.178 51 A CA 1.369 53.358 52.037 -0.079 0.000 0.640 51 A CB -0.819 18.135 19.000 -0.076 0.000 0.825 51 A HN 0.765 nan 8.150 nan 0.000 0.447 52 A N 0.125 122.912 122.820 -0.055 0.000 2.019 52 A HA 0.164 4.483 4.320 -0.002 0.000 0.219 52 A C 2.409 179.980 177.584 -0.021 0.000 1.164 52 A CA 1.894 53.910 52.037 -0.035 0.000 0.644 52 A CB -0.844 18.137 19.000 -0.033 0.000 0.805 52 A HN 0.960 nan 8.150 nan 0.000 0.449 53 A N 0.303 123.109 122.820 -0.022 0.000 1.883 53 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 53 A C 2.110 179.704 177.584 0.017 0.000 1.186 53 A CA 1.605 53.645 52.037 0.006 0.000 0.624 53 A CB -0.628 18.384 19.000 0.021 0.000 0.822 53 A HN 0.510 nan 8.150 nan 0.000 0.444 54 I N -0.334 120.240 120.570 0.007 0.000 2.142 54 I HA -0.326 3.843 4.170 -0.002 0.000 0.240 54 I C 2.736 178.852 176.117 -0.002 0.000 1.078 54 I CA 1.678 62.981 61.300 0.005 0.000 1.343 54 I CB -0.449 37.544 38.000 -0.013 0.000 1.046 54 I HN 0.351 nan 8.210 nan 0.000 0.405 55 M N 0.301 119.894 119.600 -0.012 0.000 2.149 55 M HA -0.131 4.348 4.480 -0.002 0.000 0.261 55 M C 2.264 178.564 176.300 0.000 0.000 1.064 55 M CA 2.013 57.307 55.300 -0.011 0.000 1.102 55 M CB -1.168 31.421 32.600 -0.019 0.000 1.369 55 M HN 0.386 nan 8.290 nan 0.000 0.408 56 G N 0.273 109.076 108.800 0.004 0.000 2.712 56 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.212 56 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.212 56 G C 0.615 175.527 174.900 0.021 0.000 1.142 56 G CA -0.165 44.941 45.100 0.010 0.000 0.789 56 G HN 0.384 nan 8.290 nan 0.000 0.535 57 N N 1.259 119.977 118.700 0.030 0.000 2.431 57 N HA 0.102 4.841 4.740 -0.002 0.000 0.265 57 N C -1.250 174.290 175.510 0.050 0.000 1.184 57 N CA -1.394 51.684 53.050 0.047 0.000 0.943 57 N CB 2.128 40.657 38.487 0.069 0.000 1.080 57 N HN -0.020 nan 8.380 nan 0.000 0.477 58 P HA -0.096 nan 4.420 nan 0.000 0.221 58 P C 1.405 178.733 177.300 0.046 0.000 1.150 58 P CA 0.807 63.928 63.100 0.036 0.000 0.800 58 P CB 0.385 32.096 31.700 0.018 0.000 0.787 59 M N -0.588 119.040 119.600 0.046 0.000 2.132 59 M HA -0.040 4.439 4.480 -0.002 0.000 0.263 59 M C 2.139 178.581 176.300 0.235 0.000 1.065 59 M CA 1.616 56.936 55.300 0.034 0.000 1.122 59 M CB -0.823 31.724 32.600 -0.087 0.000 1.365 59 M HN -0.253 nan 8.290 nan 0.000 0.411 60 I N -0.383 120.337 120.570 0.251 0.000 2.226 60 I HA -0.303 3.866 4.170 -0.002 0.000 0.245 60 I C 2.440 178.634 176.117 0.127 0.000 1.100 60 I CA 1.255 62.664 61.300 0.183 0.000 1.374 60 I CB -0.719 37.316 38.000 0.059 0.000 1.057 60 I HN 0.351 nan 8.210 nan 0.000 0.413 61 A N 0.875 123.751 122.820 0.093 0.000 1.865 61 A HA -0.282 4.037 4.320 -0.002 0.000 0.217 61 A C 2.424 180.065 177.584 0.096 0.000 1.191 61 A CA 2.025 54.105 52.037 0.072 0.000 0.623 61 A CB -0.613 18.419 19.000 0.053 0.000 0.826 61 A HN 0.305 nan 8.150 nan 0.000 0.444 62 K N -0.659 119.810 120.400 0.115 0.000 2.032 62 K HA -0.268 4.051 4.320 -0.002 0.000 0.209 62 K C 1.938 178.649 176.600 0.184 0.000 1.048 62 K CA 2.407 58.772 56.287 0.130 0.000 0.927 62 K CB -0.584 31.979 32.500 0.104 0.000 0.712 62 K HN 0.629 nan 8.250 nan 0.000 0.441 63 H N -0.403 118.776 119.070 0.181 0.000 2.423 63 H HA 0.042 4.597 4.556 -0.002 0.000 0.297 63 H C 1.820 177.228 175.328 0.134 0.000 1.075 63 H CA 1.892 58.075 56.048 0.224 0.000 1.342 63 H CB -0.376 29.621 29.762 0.390 0.000 1.395 63 H HN 0.387 nan 8.280 nan 0.000 0.530 64 G N -1.111 107.703 108.800 0.023 0.000 2.422 64 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.218 64 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.218 64 G C 1.718 176.604 174.900 -0.023 0.000 1.146 64 G CA 1.189 46.267 45.100 -0.037 0.000 0.769 64 G HN 0.448 nan 8.290 nan 0.000 0.547 65 T N 1.200 115.782 114.554 0.047 0.000 2.708 65 T HA -0.141 4.208 4.350 -0.002 0.000 0.266 65 T C 2.620 177.423 174.700 0.172 0.000 1.037 65 T CA 1.811 63.989 62.100 0.130 0.000 1.146 65 T CB -0.694 68.288 68.868 0.189 0.000 0.865 65 T HN 0.290 nan 8.240 nan 0.000 0.435 66 T N 2.352 116.958 114.554 0.087 0.000 2.699 66 T HA -0.076 4.273 4.350 -0.002 0.000 0.268 66 T C 1.956 176.640 174.700 -0.027 0.000 1.036 66 T CA 1.127 63.254 62.100 0.045 0.000 1.147 66 T CB -0.535 68.335 68.868 0.004 0.000 0.862 66 T HN 0.354 nan 8.240 nan 0.000 0.446 67 I N 0.559 121.040 120.570 -0.148 0.000 2.179 67 I HA -0.136 4.033 4.170 -0.002 0.000 0.242 67 I C 2.340 178.427 176.117 -0.049 0.000 1.088 67 I CA 0.996 62.241 61.300 -0.091 0.000 1.357 67 I CB -0.370 37.579 38.000 -0.085 0.000 1.051 67 I HN 0.201 nan 8.210 nan 0.000 0.409 68 L N -0.041 121.121 121.223 -0.102 0.000 2.093 68 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 68 L C 2.512 179.128 176.870 -0.423 0.000 1.085 68 L CA 2.050 56.719 54.840 -0.286 0.000 0.755 68 L CB -1.368 40.419 42.059 -0.452 0.000 0.904 68 L HN 0.355 nan 8.230 nan 0.000 0.435 69 H N -0.935 118.064 119.070 -0.118 0.000 2.389 69 H HA -0.072 4.482 4.556 -0.002 0.000 0.299 69 H C 2.230 177.550 175.328 -0.013 0.000 1.081 69 H CA 1.248 57.294 56.048 -0.003 0.000 1.345 69 H CB -0.209 29.603 29.762 0.084 0.000 1.393 69 H HN 0.335 nan 8.280 nan 0.000 0.520 70 G N 0.620 109.468 108.800 0.080 0.000 2.476 70 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 70 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 70 G C 1.591 176.550 174.900 0.097 0.000 1.164 70 G CA 1.045 46.157 45.100 0.020 0.000 0.768 70 G HN 0.279 nan 8.290 nan 0.000 0.560 71 L N 0.239 121.506 121.223 0.073 0.000 2.042 71 L HA -0.091 4.247 4.340 -0.002 0.000 0.210 71 L C 2.523 179.329 176.870 -0.108 0.000 1.076 71 L CA 1.533 56.433 54.840 0.100 0.000 0.749 71 L CB -0.511 41.659 42.059 0.186 0.000 0.893 71 L HN 0.246 nan 8.230 nan 0.000 0.432 72 D N 0.010 120.285 120.400 -0.208 0.000 2.133 72 D HA -0.227 4.412 4.640 -0.002 0.000 0.195 72 D C 2.251 178.516 176.300 -0.058 0.000 0.997 72 D CA 1.328 55.216 54.000 -0.187 0.000 0.840 72 D CB 0.152 40.990 40.800 0.063 0.000 0.947 72 D HN 0.058 nan 8.370 nan 0.000 0.452 73 R N -0.204 120.326 120.500 0.050 0.000 2.105 73 R HA -0.033 4.305 4.340 -0.002 0.000 0.239 73 R C 2.234 178.581 176.300 0.077 0.000 1.135 73 R CA 1.359 57.514 56.100 0.092 0.000 0.967 73 R CB -0.339 30.053 30.300 0.152 0.000 0.861 73 R HN 0.214 nan 8.270 nan 0.000 0.442 74 A N 0.001 122.873 122.820 0.088 0.000 1.929 74 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 74 A C 2.251 179.859 177.584 0.039 0.000 1.176 74 A CA 1.136 53.177 52.037 0.007 0.000 0.628 74 A CB -0.396 18.520 19.000 -0.140 0.000 0.816 74 A HN 0.118 nan 8.150 nan 0.000 0.444 75 V N 0.781 120.638 119.914 -0.094 0.000 2.332 75 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 75 V C 2.156 178.132 176.094 -0.197 0.000 1.055 75 V CA 2.132 64.237 62.300 -0.326 0.000 1.038 75 V CB -0.568 30.870 31.823 -0.643 0.000 0.651 75 V HN 0.480 nan 8.190 nan 0.000 0.450 76 K N 0.283 120.615 120.400 -0.112 0.000 2.459 76 K HA 0.086 4.405 4.320 -0.002 0.000 0.193 76 K C 0.381 176.958 176.600 -0.038 0.000 1.030 76 K CA 0.338 56.587 56.287 -0.064 0.000 1.026 76 K CB -0.035 32.451 32.500 -0.023 0.000 0.809 76 K HN 0.477 nan 8.250 nan 0.000 0.504 77 N N 0.629 119.311 118.700 -0.030 0.000 2.646 77 N HA 0.178 4.917 4.740 -0.002 0.000 0.303 77 N C 0.453 175.967 175.510 0.007 0.000 1.921 77 N CA -0.013 53.035 53.050 -0.004 0.000 0.872 77 N CB 0.739 39.235 38.487 0.016 0.000 1.327 77 N HN 0.023 nan 8.380 nan 0.000 0.492 78 M N -0.187 119.399 119.600 -0.023 0.000 2.374 78 M HA -0.051 4.428 4.480 -0.002 0.000 0.264 78 M C 0.391 176.857 176.300 0.276 0.000 1.067 78 M CA 1.369 56.671 55.300 0.003 0.000 1.103 78 M CB 0.204 32.577 32.600 -0.379 0.000 1.402 78 M HN 0.030 nan 8.290 nan 0.000 0.444 79 D N -0.335 120.179 120.400 0.190 0.000 2.349 79 D HA 0.078 4.717 4.640 -0.002 0.000 0.214 79 D C 0.225 176.594 176.300 0.115 0.000 1.063 79 D CA 0.442 54.572 54.000 0.215 0.000 0.847 79 D CB 0.171 41.066 40.800 0.160 0.000 0.933 79 D HN 0.344 nan 8.370 nan 0.000 0.513 80 N N 0.446 119.192 118.700 0.078 0.000 2.536 80 N HA 0.178 4.917 4.740 -0.002 0.000 0.286 80 N C 1.309 176.818 175.510 -0.000 0.000 1.577 80 N CA -0.025 53.046 53.050 0.035 0.000 0.883 80 N CB 1.186 39.692 38.487 0.031 0.000 1.390 80 N HN 0.110 nan 8.380 nan 0.000 0.491 81 I N 0.652 121.202 120.570 -0.032 0.000 2.226 81 I HA -0.247 3.921 4.170 -0.002 0.000 0.245 81 I C 2.547 178.561 176.117 -0.172 0.000 1.100 81 I CA 1.227 62.423 61.300 -0.173 0.000 1.374 81 I CB 0.044 37.881 38.000 -0.272 0.000 1.057 81 I HN 0.124 nan 8.210 nan 0.000 0.413 82 K N 1.445 121.786 120.400 -0.098 0.000 2.009 82 K HA -0.240 4.079 4.320 -0.002 0.000 0.210 82 K C 2.241 178.847 176.600 0.010 0.000 1.049 82 K CA 1.838 58.094 56.287 -0.051 0.000 0.929 82 K CB -0.174 32.307 32.500 -0.032 0.000 0.714 82 K HN 0.297 nan 8.250 nan 0.000 0.440 83 A N 0.525 123.353 122.820 0.014 0.000 1.902 83 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 83 A C 2.196 179.817 177.584 0.062 0.000 1.181 83 A CA 2.256 54.313 52.037 0.032 0.000 0.623 83 A CB -1.078 17.937 19.000 0.025 0.000 0.818 83 A HN 0.476 nan 8.150 nan 0.000 0.443 84 T N -1.290 113.311 114.554 0.078 0.000 2.759 84 T HA -0.150 4.199 4.350 -0.002 0.000 0.269 84 T C 1.253 176.112 174.700 0.266 0.000 1.042 84 T CA 1.628 63.815 62.100 0.145 0.000 1.140 84 T CB -0.372 68.581 68.868 0.141 0.000 0.864 84 T HN 0.516 nan 8.240 nan 0.000 0.455 85 Y N 0.701 120.974 120.300 -0.045 0.000 2.461 85 Y HA 0.557 5.106 4.550 -0.002 0.000 0.277 85 Y C 2.066 177.933 175.900 -0.054 0.000 1.182 85 Y CA -1.258 56.804 58.100 -0.063 0.000 1.276 85 Y CB -1.015 37.376 38.460 -0.116 0.000 1.087 85 Y HN 0.174 nan 8.280 nan 0.000 0.519 86 A N 0.061 122.934 122.820 0.087 0.000 1.892 86 A HA -0.193 4.125 4.320 -0.002 0.000 0.218 86 A C 2.249 179.837 177.584 0.006 0.000 1.188 86 A CA 1.924 53.979 52.037 0.031 0.000 0.631 86 A CB -0.207 18.806 19.000 0.021 0.000 0.822 86 A HN 0.251 nan 8.150 nan 0.000 0.447 87 E N -0.077 120.124 120.200 0.002 0.000 2.072 87 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 87 E C 2.124 178.716 176.600 -0.013 0.000 0.985 87 E CA 0.896 57.289 56.400 -0.011 0.000 0.801 87 E CB -0.501 29.192 29.700 -0.011 0.000 0.750 87 E HN 0.678 nan 8.360 nan 0.000 0.452 88 L N 0.940 122.141 121.223 -0.037 0.000 2.042 88 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 88 L C 2.714 179.638 176.870 0.089 0.000 1.076 88 L CA 1.362 56.200 54.840 -0.004 0.000 0.749 88 L CB -0.540 41.372 42.059 -0.244 0.000 0.893 88 L HN 0.119 nan 8.230 nan 0.000 0.432 89 S N -0.255 115.444 115.700 -0.002 0.000 2.348 89 S HA -0.169 4.300 4.470 -0.002 0.000 0.221 89 S C 2.021 176.625 174.600 0.007 0.000 1.033 89 S CA 1.556 59.749 58.200 -0.011 0.000 1.010 89 S CB -0.282 62.895 63.200 -0.038 0.000 0.891 89 S HN 0.166 nan 8.310 nan 0.000 0.442 90 V N 2.133 122.036 119.914 -0.018 0.000 2.282 90 V HA -0.174 3.945 4.120 -0.002 0.000 0.249 90 V C 2.530 178.594 176.094 -0.051 0.000 1.057 90 V CA 2.071 64.344 62.300 -0.044 0.000 1.032 90 V CB -0.907 30.890 31.823 -0.043 0.000 0.645 90 V HN 0.583 nan 8.190 nan 0.000 0.447 91 L N -0.052 121.153 121.223 -0.030 0.000 1.990 91 L HA -0.244 4.095 4.340 -0.002 0.000 0.213 91 L C 2.311 179.099 176.870 -0.136 0.000 1.072 91 L CA 2.298 57.086 54.840 -0.087 0.000 0.755 91 L CB -0.832 41.165 42.059 -0.102 0.000 0.889 91 L HN 0.450 nan 8.230 nan 0.000 0.432 92 H N -2.039 117.007 119.070 -0.041 0.000 2.529 92 H HA 0.038 4.593 4.556 -0.002 0.000 0.277 92 H C 2.186 177.496 175.328 -0.030 0.000 0.999 92 H CA 0.999 57.053 56.048 0.009 0.000 1.256 92 H CB 0.208 30.074 29.762 0.174 0.000 1.402 92 H HN 0.442 nan 8.280 nan 0.000 0.566 93 S N -0.263 115.437 115.700 0.001 0.000 2.583 93 S HA -0.029 4.440 4.470 -0.002 0.000 0.203 93 S C 1.824 176.137 174.600 -0.478 0.000 0.952 93 S CA 0.082 58.198 58.200 -0.140 0.000 0.887 93 S CB -0.015 63.137 63.200 -0.080 0.000 0.857 93 S HN 0.352 nan 8.310 nan 0.000 0.611 94 E N 0.920 120.914 120.200 -0.344 0.000 2.130 94 E HA -0.204 4.145 4.350 -0.002 0.000 0.196 94 E C 2.010 178.380 176.600 -0.384 0.000 0.998 94 E CA 1.406 57.589 56.400 -0.362 0.000 0.806 94 E CB -0.057 29.555 29.700 -0.147 0.000 0.738 94 E HN 0.478 nan 8.360 nan 0.000 0.459 95 K N 0.320 120.563 120.400 -0.261 0.000 2.172 95 K HA 0.041 4.360 4.320 -0.002 0.000 0.203 95 K C 1.799 178.333 176.600 -0.109 0.000 1.040 95 K CA 0.330 56.530 56.287 -0.144 0.000 0.974 95 K CB 0.269 32.708 32.500 -0.102 0.000 0.857 95 K HN 0.013 nan 8.250 nan 0.000 0.464 96 L N -0.141 120.993 121.223 -0.148 0.000 2.554 96 L HA 0.162 4.501 4.340 -0.002 0.000 0.225 96 L C -0.177 176.728 176.870 0.058 0.000 1.104 96 L CA 0.070 54.871 54.840 -0.065 0.000 0.866 96 L CB -0.283 41.675 42.059 -0.169 0.000 1.047 96 L HN 0.358 nan 8.230 nan 0.000 0.468 97 H N -0.862 118.219 119.070 0.018 0.000 2.655 97 H HA -0.134 4.420 4.556 -0.002 0.000 0.313 97 H C -0.019 175.343 175.328 0.057 0.000 1.141 97 H CA -0.129 55.947 56.048 0.046 0.000 1.138 97 H CB -1.539 28.258 29.762 0.057 0.000 1.446 97 H HN 0.019 nan 8.280 nan 0.000 0.415 98 V N 1.093 120.968 119.914 -0.065 0.000 2.493 98 V HA -0.074 4.045 4.120 -0.002 0.000 0.292 98 V C 1.161 177.081 176.094 -0.290 0.000 1.016 98 V CA 0.225 62.257 62.300 -0.446 0.000 1.097 98 V CB 0.862 32.320 31.823 -0.610 0.000 0.947 98 V HN 0.426 nan 8.190 nan 0.000 0.479 99 D N 8.361 128.640 120.400 -0.202 0.000 2.425 99 D HA 0.061 4.700 4.640 -0.002 0.000 0.247 99 D C -1.249 174.865 176.300 -0.311 0.000 1.147 99 D CA -1.361 52.569 54.000 -0.117 0.000 0.879 99 D CB 1.955 42.761 40.800 0.010 0.000 1.179 99 D HN 0.303 nan 8.370 nan 0.000 0.456 100 P HA -0.135 nan 4.420 nan 0.000 0.222 100 P C 0.825 178.030 177.300 -0.159 0.000 1.147 100 P CA 0.722 63.699 63.100 -0.204 0.000 0.790 100 P CB 0.358 32.140 31.700 0.137 0.000 0.780 101 D N -0.136 120.205 120.400 -0.099 0.000 2.221 101 D HA -0.142 4.496 4.640 -0.002 0.000 0.204 101 D C 1.750 177.990 176.300 -0.102 0.000 0.982 101 D CA 0.859 54.828 54.000 -0.052 0.000 0.857 101 D CB -0.390 40.399 40.800 -0.018 0.000 0.934 101 D HN -0.002 nan 8.370 nan 0.000 0.475 102 N N -0.408 118.162 118.700 -0.217 0.000 2.223 102 N HA -0.148 4.591 4.740 -0.002 0.000 0.185 102 N C 1.457 176.860 175.510 -0.178 0.000 1.016 102 N CA 0.631 53.546 53.050 -0.225 0.000 0.863 102 N CB -0.296 38.004 38.487 -0.311 0.000 0.983 102 N HN 0.299 nan 8.380 nan 0.000 0.429 103 F N 2.053 121.977 119.950 -0.043 0.000 2.134 103 F HA -0.051 4.475 4.527 -0.002 0.000 0.299 103 F C 2.258 178.038 175.800 -0.033 0.000 1.097 103 F CA 0.795 58.767 58.000 -0.046 0.000 1.264 103 F CB -0.467 38.495 39.000 -0.063 0.000 1.001 103 F HN -0.079 nan 8.300 nan 0.000 0.479 104 K N 0.571 121.052 120.400 0.135 0.000 2.057 104 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 104 K C 2.196 178.806 176.600 0.016 0.000 1.049 104 K CA 1.257 57.581 56.287 0.063 0.000 0.931 104 K CB -0.982 31.542 32.500 0.040 0.000 0.714 104 K HN 0.336 nan 8.250 nan 0.000 0.440 105 L N 1.095 122.274 121.223 -0.073 0.000 2.012 105 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 105 L C 2.579 179.463 176.870 0.024 0.000 1.073 105 L CA 0.783 55.510 54.840 -0.188 0.000 0.748 105 L CB -0.644 41.103 42.059 -0.520 0.000 0.891 105 L HN 0.165 nan 8.230 nan 0.000 0.431 106 L N -0.224 121.034 121.223 0.058 0.000 2.046 106 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 106 L C 2.601 179.540 176.870 0.115 0.000 1.077 106 L CA 1.902 56.809 54.840 0.111 0.000 0.747 106 L CB -0.677 41.461 42.059 0.131 0.000 0.896 106 L HN 0.245 nan 8.230 nan 0.000 0.432 107 S N 0.241 116.003 115.700 0.104 0.000 2.359 107 S HA -0.191 4.278 4.470 -0.002 0.000 0.224 107 S C 1.485 176.160 174.600 0.125 0.000 1.035 107 S CA 1.549 59.805 58.200 0.093 0.000 1.018 107 S CB -0.287 62.948 63.200 0.058 0.000 0.876 107 S HN 0.516 nan 8.310 nan 0.000 0.448 108 D N 0.842 121.319 120.400 0.128 0.000 2.117 108 D HA -0.069 4.570 4.640 -0.002 0.000 0.197 108 D C 2.111 178.507 176.300 0.160 0.000 0.987 108 D CA 0.849 54.943 54.000 0.157 0.000 0.829 108 D CB -0.650 40.247 40.800 0.161 0.000 0.961 108 D HN 0.359 nan 8.370 nan 0.000 0.460 109 C N 0.459 119.857 119.300 0.163 0.000 2.413 109 C HA -0.118 4.340 4.460 -0.002 0.000 0.276 109 C C 2.729 177.770 174.990 0.085 0.000 1.236 109 C CA 0.164 59.254 59.018 0.120 0.000 1.735 109 C CB -1.065 26.748 27.740 0.122 0.000 2.031 109 C HN 0.335 nan 8.230 nan 0.000 0.474 110 L N 1.098 122.386 121.223 0.108 0.000 2.012 110 L HA -0.159 4.179 4.340 -0.002 0.000 0.210 110 L C 2.502 179.452 176.870 0.134 0.000 1.073 110 L CA 2.363 57.272 54.840 0.114 0.000 0.748 110 L CB -1.215 40.944 42.059 0.166 0.000 0.891 110 L HN 0.309 nan 8.230 nan 0.000 0.431 111 T N -0.021 114.672 114.554 0.232 0.000 2.720 111 T HA -0.205 4.144 4.350 -0.002 0.000 0.268 111 T C 1.934 176.612 174.700 -0.038 0.000 1.037 111 T CA 2.224 64.465 62.100 0.235 0.000 1.144 111 T CB -0.400 68.680 68.868 0.353 0.000 0.864 111 T HN 0.351 nan 8.240 nan 0.000 0.444 112 I N 0.476 121.054 120.570 0.013 0.000 2.315 112 I HA -0.127 4.042 4.170 -0.002 0.000 0.248 112 I C 2.418 178.471 176.117 -0.107 0.000 1.117 112 I CA 0.712 61.992 61.300 -0.035 0.000 1.404 112 I CB -0.286 37.724 38.000 0.017 0.000 1.071 112 I HN 0.083 nan 8.210 nan 0.000 0.419 113 V N 0.133 119.989 119.914 -0.097 0.000 2.295 113 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 113 V C 2.408 178.372 176.094 -0.217 0.000 1.049 113 V CA 1.590 63.818 62.300 -0.120 0.000 1.024 113 V CB -0.326 31.450 31.823 -0.078 0.000 0.648 113 V HN 0.221 nan 8.190 nan 0.000 0.447 114 V N 0.254 119.974 119.914 -0.324 0.000 2.295 114 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 114 V C 2.729 178.398 176.094 -0.709 0.000 1.049 114 V CA 2.086 64.054 62.300 -0.553 0.000 1.024 114 V CB -1.182 30.163 31.823 -0.795 0.000 0.648 114 V HN 0.566 nan 8.190 nan 0.000 0.447 115 A N 0.006 122.320 122.820 -0.843 0.000 1.917 115 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 115 A C 2.417 179.846 177.584 -0.259 0.000 1.182 115 A CA 2.448 54.109 52.037 -0.626 0.000 0.633 115 A CB -0.861 17.976 19.000 -0.272 0.000 0.819 115 A HN 0.611 nan 8.150 nan 0.000 0.448 116 A N -1.076 121.624 122.820 -0.201 0.000 1.902 116 A HA -0.202 4.116 4.320 -0.002 0.000 0.217 116 A C 2.221 179.733 177.584 -0.120 0.000 1.181 116 A CA 1.812 53.778 52.037 -0.119 0.000 0.623 116 A CB -0.538 18.406 19.000 -0.093 0.000 0.818 116 A HN 0.689 nan 8.150 nan 0.000 0.443 117 Q N -0.426 119.276 119.800 -0.163 0.000 2.016 117 Q HA -0.052 4.287 4.340 -0.002 0.000 0.200 117 Q C 1.925 177.852 176.000 -0.122 0.000 0.978 117 Q CA 1.351 57.071 55.803 -0.137 0.000 0.833 117 Q CB -0.179 28.465 28.738 -0.157 0.000 0.895 117 Q HN 0.652 nan 8.270 nan 0.000 0.427 118 L N 0.012 121.139 121.223 -0.161 0.000 2.291 118 L HA 0.052 4.391 4.340 -0.002 0.000 0.214 118 L C 1.569 178.425 176.870 -0.024 0.000 1.120 118 L CA 0.428 55.213 54.840 -0.091 0.000 0.799 118 L CB -0.803 41.203 42.059 -0.087 0.000 0.925 118 L HN 0.551 nan 8.230 nan 0.000 0.446 119 G N 1.192 109.976 108.800 -0.027 0.000 2.611 119 G HA2 -0.504 3.455 3.960 -0.002 0.000 0.301 119 G HA3 -0.504 3.455 3.960 -0.002 0.000 0.301 119 G C 0.795 175.731 174.900 0.060 0.000 1.233 119 G CA 0.899 46.006 45.100 0.012 0.000 0.993 119 G HN 0.261 nan 8.290 nan 0.000 0.553 120 K N 0.902 121.328 120.400 0.043 0.000 2.160 120 K HA 0.136 4.455 4.320 -0.002 0.000 0.206 120 K C 2.900 179.536 176.600 0.060 0.000 1.047 120 K CA 2.741 59.056 56.287 0.047 0.000 0.930 120 K CB -0.883 31.633 32.500 0.027 0.000 0.720 120 K HN 1.223 nan 8.250 nan 0.000 0.450 121 A N -0.263 122.593 122.820 0.060 0.000 2.024 121 A HA -0.109 4.209 4.320 -0.002 0.000 0.220 121 A C 1.057 178.707 177.584 0.110 0.000 1.164 121 A CA 0.808 52.885 52.037 0.066 0.000 0.643 121 A CB -0.640 18.387 19.000 0.045 0.000 0.806 121 A HN 0.386 nan 8.150 nan 0.000 0.451 122 F N 2.374 122.302 119.950 -0.038 0.000 2.626 122 F HA 0.301 4.827 4.527 -0.002 0.000 0.353 122 F C 1.068 176.867 175.800 -0.000 0.000 1.230 122 F CA -0.632 57.342 58.000 -0.043 0.000 1.298 122 F CB -0.387 38.564 39.000 -0.081 0.000 1.670 122 F HN 0.206 nan 8.300 nan 0.000 0.633 123 S N 0.937 116.565 115.700 -0.121 0.000 2.641 123 S HA 0.410 4.879 4.470 -0.002 0.000 0.261 123 S C 1.602 176.083 174.600 -0.198 0.000 1.257 123 S CA -0.293 57.850 58.200 -0.095 0.000 0.983 123 S CB 0.929 64.109 63.200 -0.034 0.000 0.990 123 S HN 0.511 nan 8.310 nan 0.000 0.572 124 G N -0.245 108.491 108.800 -0.106 0.000 2.408 124 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.217 124 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.217 124 G C 1.224 176.073 174.900 -0.084 0.000 1.150 124 G CA 0.519 45.562 45.100 -0.096 0.000 0.776 124 G HN 0.808 nan 8.290 nan 0.000 0.542 125 E N -0.053 120.117 120.200 -0.050 0.000 2.058 125 E HA -0.125 4.224 4.350 -0.002 0.000 0.194 125 E C 2.787 179.467 176.600 0.133 0.000 0.997 125 E CA 1.249 57.654 56.400 0.008 0.000 0.801 125 E CB -0.180 29.482 29.700 -0.063 0.000 0.746 125 E HN 0.304 nan 8.360 nan 0.000 0.450 126 V N 1.288 121.235 119.914 0.055 0.000 2.295 126 V HA -0.308 3.811 4.120 -0.002 0.000 0.246 126 V C 2.567 178.521 176.094 -0.234 0.000 1.049 126 V CA 2.117 64.389 62.300 -0.046 0.000 1.024 126 V CB -0.614 31.118 31.823 -0.151 0.000 0.648 126 V HN 0.330 nan 8.190 nan 0.000 0.447 127 Q N -0.164 119.281 119.800 -0.591 0.000 2.152 127 Q HA -0.262 4.077 4.340 -0.002 0.000 0.206 127 Q C 2.241 178.256 176.000 0.026 0.000 0.985 127 Q CA 2.120 57.639 55.803 -0.472 0.000 0.863 127 Q CB -0.281 28.170 28.738 -0.478 0.000 0.904 127 Q HN 0.652 nan 8.270 nan 0.000 0.422 128 A N 0.585 123.427 122.820 0.037 0.000 1.902 128 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 128 A C 2.242 179.948 177.584 0.203 0.000 1.181 128 A CA 1.753 53.861 52.037 0.118 0.000 0.623 128 A CB -0.881 18.173 19.000 0.091 0.000 0.818 128 A HN 0.563 nan 8.150 nan 0.000 0.443 129 A N -1.546 121.421 122.820 0.245 0.000 1.929 129 A HA 0.049 4.367 4.320 -0.002 0.000 0.216 129 A C 2.009 179.817 177.584 0.374 0.000 1.176 129 A CA 1.448 53.671 52.037 0.309 0.000 0.628 129 A CB -0.651 18.494 19.000 0.242 0.000 0.816 129 A HN 0.554 nan 8.150 nan 0.000 0.444 130 F N 0.595 120.661 119.950 0.193 0.000 2.102 130 F HA -0.182 4.344 4.527 -0.002 0.000 0.298 130 F C 2.438 178.442 175.800 0.340 0.000 1.105 130 F CA 2.194 60.365 58.000 0.284 0.000 1.239 130 F CB -0.397 38.801 39.000 0.330 0.000 0.991 130 F HN 0.326 nan 8.300 nan 0.000 0.474 131 Q N 0.872 120.857 119.800 0.308 0.000 2.119 131 Q HA -0.192 4.147 4.340 -0.002 0.000 0.201 131 Q C 2.275 178.361 176.000 0.142 0.000 0.972 131 Q CA 1.927 57.832 55.803 0.171 0.000 0.847 131 Q CB -0.420 28.422 28.738 0.175 0.000 0.903 131 Q HN 0.449 nan 8.270 nan 0.000 0.433 132 K N -0.839 119.689 120.400 0.213 0.000 2.026 132 K HA -0.188 4.130 4.320 -0.002 0.000 0.208 132 K C 1.952 178.724 176.600 0.287 0.000 1.048 132 K CA 1.445 57.857 56.287 0.209 0.000 0.929 132 K CB -0.447 32.208 32.500 0.257 0.000 0.713 132 K HN 0.318 nan 8.250 nan 0.000 0.439 133 F N 1.790 121.904 119.950 0.273 0.000 2.095 133 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 133 F C 1.698 177.508 175.800 0.018 0.000 1.104 133 F CA 1.496 59.628 58.000 0.220 0.000 1.232 133 F CB -0.192 38.835 39.000 0.046 0.000 0.987 133 F HN -0.017 nan 8.300 nan 0.000 0.475 134 L N -0.585 120.539 121.223 -0.165 0.000 2.141 134 L HA -0.198 4.140 4.340 -0.002 0.000 0.209 134 L C 2.466 179.210 176.870 -0.210 0.000 1.094 134 L CA 1.270 55.942 54.840 -0.280 0.000 0.763 134 L CB -0.865 41.077 42.059 -0.194 0.000 0.908 134 L HN 0.126 nan 8.230 nan 0.000 0.437 135 S N -0.499 115.137 115.700 -0.107 0.000 2.383 135 S HA -0.116 4.352 4.470 -0.002 0.000 0.227 135 S C 2.051 176.570 174.600 -0.134 0.000 1.026 135 S CA 0.989 59.140 58.200 -0.082 0.000 0.981 135 S CB -0.130 63.050 63.200 -0.033 0.000 0.818 135 S HN 0.159 nan 8.310 nan 0.000 0.472 136 V N 1.575 121.393 119.914 -0.160 0.000 2.307 136 V HA -0.136 3.983 4.120 -0.002 0.000 0.245 136 V C 2.342 178.252 176.094 -0.307 0.000 1.045 136 V CA 1.337 63.523 62.300 -0.191 0.000 1.024 136 V CB -0.841 30.922 31.823 -0.100 0.000 0.651 136 V HN 0.315 nan 8.190 nan 0.000 0.449 137 V N -0.110 119.521 119.914 -0.472 0.000 2.231 137 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 137 V C 2.452 178.333 176.094 -0.354 0.000 1.054 137 V CA 2.305 64.275 62.300 -0.549 0.000 1.015 137 V CB -0.572 30.867 31.823 -0.640 0.000 0.638 137 V HN 0.403 nan 8.190 nan 0.000 0.444 138 V N -0.391 119.355 119.914 -0.278 0.000 2.407 138 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 138 V C 2.673 178.635 176.094 -0.219 0.000 1.055 138 V CA 2.352 64.501 62.300 -0.252 0.000 1.049 138 V CB -0.651 31.114 31.823 -0.096 0.000 0.662 138 V HN 0.637 nan 8.190 nan 0.000 0.455 139 S N -0.153 115.455 115.700 -0.153 0.000 2.399 139 S HA -0.132 4.337 4.470 -0.002 0.000 0.231 139 S C 1.989 176.518 174.600 -0.117 0.000 1.022 139 S CA 1.467 59.608 58.200 -0.097 0.000 0.983 139 S CB -0.221 62.931 63.200 -0.080 0.000 0.803 139 S HN 0.618 nan 8.310 nan 0.000 0.480 140 A N 0.375 123.090 122.820 -0.174 0.000 2.072 140 A HA 0.325 4.644 4.320 -0.002 0.000 0.216 140 A C 2.059 179.584 177.584 -0.098 0.000 1.156 140 A CA 0.484 52.439 52.037 -0.138 0.000 0.701 140 A CB -0.347 18.510 19.000 -0.239 0.000 0.816 140 A HN 0.563 nan 8.150 nan 0.000 0.458 141 L N -0.897 120.190 121.223 -0.226 0.000 2.307 141 L HA 0.142 4.481 4.340 -0.002 0.000 0.211 141 L C 1.757 178.363 176.870 -0.440 0.000 1.099 141 L CA 0.140 54.732 54.840 -0.414 0.000 0.816 141 L CB -0.262 41.278 42.059 -0.866 0.000 0.952 141 L HN 0.469 nan 8.230 nan 0.000 0.455 142 G N 0.098 108.716 108.800 -0.304 0.000 2.667 142 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.250 142 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.250 142 G C -0.237 174.648 174.900 -0.025 0.000 1.212 142 G CA -0.380 44.719 45.100 -0.001 0.000 0.874 142 G HN 0.009 nan 8.290 nan 0.000 0.561 143 K N 0.512 120.905 120.400 -0.012 0.000 2.484 143 K HA 0.015 4.334 4.320 -0.002 0.000 0.280 143 K C -0.254 176.160 176.600 -0.311 0.000 1.013 143 K CA 0.110 56.287 56.287 -0.184 0.000 1.029 143 K CB 0.291 32.640 32.500 -0.251 0.000 0.902 143 K HN 0.332 nan 8.250 nan 0.000 0.481 144 Q N 3.683 123.289 119.800 -0.324 0.000 2.274 144 Q HA 0.082 4.421 4.340 -0.002 0.000 0.256 144 Q C -0.241 175.483 176.000 -0.460 0.000 0.927 144 Q CA 0.012 55.656 55.803 -0.265 0.000 0.939 144 Q CB 0.891 29.553 28.738 -0.126 0.000 1.201 144 Q HN 0.637 nan 8.270 nan 0.000 0.426 145 Y N 0.190 120.323 120.300 -0.277 0.000 2.458 145 Y HA 0.088 4.637 4.550 -0.002 0.000 0.254 145 Y C 0.612 176.162 175.900 -0.583 0.000 1.120 145 Y CA 0.302 58.117 58.100 -0.474 0.000 1.282 145 Y CB 0.700 38.787 38.460 -0.622 0.000 1.109 145 Y HN 0.522 nan 8.280 nan 0.000 0.526 146 H N 0.000 119.134 119.070 0.107 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.087 56.048 0.066 0.000 1.023 146 H CB 0.000 29.797 29.762 0.058 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496