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 2egi_1_C DATA FIRST_RESID 2 DATA SEQUENCE PFIYRRRVQF YETDAQGIVH HSNYFRYFEE ARGEFLRSKG FPYSKMRDMG DATA SEQUENCE LEVVLLNAYC EYKKPLFYDD VFEVHLNLEE LSRFTFTFSY IVFKEDIAVA DATA SEQUENCE KANTKHCMVK NGKIVSIPKE VLEVLK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.378 177.300 0.130 0.000 1.155 2 P CA 0.000 63.170 63.100 0.116 0.000 0.800 2 P CB 0.000 31.744 31.700 0.073 0.000 0.726 3 F N 2.454 122.439 119.950 0.058 0.000 2.427 3 F HA 0.496 5.023 4.527 -0.000 0.000 0.352 3 F C 0.009 175.837 175.800 0.046 0.000 1.100 3 F CA -0.510 57.556 58.000 0.110 0.000 1.191 3 F CB 0.604 39.781 39.000 0.296 0.000 1.128 3 F HN 0.045 nan 8.300 nan 0.000 0.533 4 I N 7.289 127.432 120.570 -0.712 0.000 2.359 4 I HA 0.158 4.328 4.170 -0.000 0.000 0.294 4 I C -1.302 174.494 176.117 -0.534 0.000 0.987 4 I CA -0.895 60.092 61.300 -0.521 0.000 1.225 4 I CB 1.161 38.881 38.000 -0.466 0.000 1.366 4 I HN 0.533 nan 8.210 nan 0.000 0.466 5 Y N 6.926 127.107 120.300 -0.198 0.000 2.331 5 Y HA 0.510 5.060 4.550 -0.000 0.000 0.334 5 Y C -0.631 175.220 175.900 -0.081 0.000 0.960 5 Y CA -1.034 57.023 58.100 -0.072 0.000 1.130 5 Y CB 0.974 39.537 38.460 0.171 0.000 1.164 5 Y HN 0.468 nan 8.280 nan 0.000 0.458 6 R N 5.009 125.106 120.500 -0.672 0.000 2.407 6 R HA 0.738 5.078 4.340 -0.000 0.000 0.303 6 R C -0.962 174.733 176.300 -1.009 0.000 0.981 6 R CA -1.061 54.633 56.100 -0.676 0.000 0.905 6 R CB 1.939 32.007 30.300 -0.387 0.000 1.099 6 R HN 0.683 nan 8.270 nan 0.000 0.459 7 R N 0.850 120.723 120.500 -1.046 0.000 2.692 7 R HA 0.327 4.667 4.340 -0.000 0.000 0.269 7 R C -1.642 174.081 176.300 -0.963 0.000 1.030 7 R CA -0.767 54.727 56.100 -1.010 0.000 0.882 7 R CB 1.767 31.379 30.300 -1.147 0.000 1.250 7 R HN 0.599 nan 8.270 nan 0.000 0.465 8 R N 2.367 122.553 120.500 -0.523 0.000 2.711 8 R HA 0.550 4.890 4.340 -0.000 0.000 0.284 8 R C -1.031 175.201 176.300 -0.113 0.000 0.968 8 R CA -0.754 55.178 56.100 -0.280 0.000 0.924 8 R CB 1.795 31.983 30.300 -0.188 0.000 1.162 8 R HN 0.418 nan 8.270 nan 0.000 0.465 9 V N 4.747 124.675 119.914 0.024 0.000 2.521 9 V HA 0.053 4.173 4.120 -0.000 0.000 0.286 9 V C 0.120 176.251 176.094 0.063 0.000 1.034 9 V CA -0.037 62.314 62.300 0.085 0.000 1.045 9 V CB 1.157 33.039 31.823 0.098 0.000 0.974 9 V HN 0.671 nan 8.190 nan 0.000 0.480 10 Q N 2.501 122.323 119.800 0.036 0.000 2.230 10 Q HA 0.299 4.639 4.340 -0.000 0.000 0.248 10 Q C 0.683 176.732 176.000 0.082 0.000 0.915 10 Q CA -0.620 55.193 55.803 0.015 0.000 0.900 10 Q CB 1.217 29.734 28.738 -0.368 0.000 1.229 10 Q HN 0.710 nan 8.270 nan 0.000 0.439 11 F N 2.400 122.435 119.950 0.142 0.000 2.126 11 F HA -0.309 4.218 4.527 0.000 0.000 0.299 11 F C 1.836 177.603 175.800 -0.055 0.000 1.096 11 F CA 1.890 59.850 58.000 -0.066 0.000 1.255 11 F CB -0.097 38.671 39.000 -0.386 0.000 0.997 11 F HN 0.725 nan 8.300 nan 0.000 0.479 12 Y N -0.431 119.964 120.300 0.159 0.000 2.639 12 Y HA 0.042 4.592 4.550 0.000 0.000 0.297 12 Y C 1.523 177.416 175.900 -0.012 0.000 1.151 12 Y CA 0.785 58.913 58.100 0.046 0.000 1.335 12 Y CB -1.677 36.838 38.460 0.093 0.000 0.994 12 Y HN 0.220 nan 8.280 nan 0.000 0.548 13 E N 1.008 121.043 120.200 -0.276 0.000 2.489 13 E HA 0.035 4.385 4.350 -0.000 0.000 0.193 13 E C 0.601 177.158 176.600 -0.072 0.000 1.057 13 E CA 0.575 56.895 56.400 -0.133 0.000 0.866 13 E CB 0.097 29.691 29.700 -0.176 0.000 0.916 13 E HN 0.585 nan 8.360 nan 0.000 0.500 14 T N -0.364 114.111 114.554 -0.132 0.000 2.912 14 T HA 0.334 4.684 4.350 -0.000 0.000 0.280 14 T C -0.194 174.439 174.700 -0.113 0.000 0.989 14 T CA -0.994 61.035 62.100 -0.119 0.000 0.995 14 T CB 1.770 70.504 68.868 -0.223 0.000 1.077 14 T HN -0.076 nan 8.240 nan 0.000 0.531 15 D N -0.486 119.885 120.400 -0.049 0.000 2.689 15 D HA 0.588 5.228 4.640 -0.000 0.000 0.255 15 D C 1.304 177.584 176.300 -0.034 0.000 1.113 15 D CA -0.593 53.392 54.000 -0.025 0.000 1.115 15 D CB 0.363 41.206 40.800 0.072 0.000 1.334 15 D HN 0.602 nan 8.370 nan 0.000 0.621 16 A N -0.953 121.863 122.820 -0.006 0.000 2.125 16 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 16 A C 1.851 179.447 177.584 0.020 0.000 1.156 16 A CA 1.563 53.602 52.037 0.002 0.000 0.671 16 A CB -0.856 18.151 19.000 0.011 0.000 0.794 16 A HN 0.430 nan 8.150 nan 0.000 0.459 17 Q N -0.637 119.183 119.800 0.034 0.000 2.482 17 Q HA 0.196 4.536 4.340 -0.000 0.000 0.209 17 Q C 1.119 177.164 176.000 0.074 0.000 0.961 17 Q CA 0.939 56.771 55.803 0.047 0.000 0.945 17 Q CB -0.640 28.125 28.738 0.045 0.000 1.012 17 Q HN 1.001 nan 8.270 nan 0.000 0.515 18 G N 0.333 109.173 108.800 0.067 0.000 2.143 18 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 18 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 18 G C 0.185 175.220 174.900 0.225 0.000 0.981 18 G CA 0.486 45.656 45.100 0.115 0.000 0.665 18 G HN 0.610 nan 8.290 nan 0.000 0.528 19 I N -3.148 117.508 120.570 0.143 0.000 3.145 19 I HA 0.824 4.994 4.170 -0.000 0.000 0.313 19 I C 0.299 176.449 176.117 0.055 0.000 1.122 19 I CA -1.696 59.670 61.300 0.110 0.000 0.987 19 I CB 1.885 39.917 38.000 0.053 0.000 1.236 19 I HN -0.123 nan 8.210 nan 0.000 0.453 20 V N 3.317 123.249 119.914 0.029 0.000 2.529 20 V HA 0.010 4.130 4.120 -0.000 0.000 0.292 20 V C 0.647 176.814 176.094 0.121 0.000 1.028 20 V CA 0.100 62.419 62.300 0.033 0.000 1.074 20 V CB -0.241 31.538 31.823 -0.073 0.000 0.958 20 V HN 0.692 nan 8.190 nan 0.000 0.481 21 H N 6.382 125.454 119.070 0.004 0.000 2.928 21 H HA 0.000 4.556 4.556 0.000 0.000 0.338 21 H C 1.648 177.019 175.328 0.073 0.000 1.047 21 H CA 0.219 56.272 56.048 0.007 0.000 1.435 21 H CB 0.689 30.404 29.762 -0.079 0.000 1.428 21 H HN 0.915 nan 8.280 nan 0.000 0.590 22 H N 2.882 121.659 119.070 -0.490 0.000 2.431 22 H HA -0.183 4.373 4.556 0.000 0.000 0.297 22 H C 1.648 177.061 175.328 0.142 0.000 1.115 22 H CA 1.581 57.460 56.048 -0.282 0.000 1.277 22 H CB -0.391 28.869 29.762 -0.837 0.000 1.372 22 H HN 0.507 nan 8.280 nan 0.000 0.516 23 S N 0.944 116.500 115.700 -0.241 0.000 2.423 23 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 23 S C 1.704 176.382 174.600 0.130 0.000 1.014 23 S CA 0.838 59.102 58.200 0.107 0.000 0.965 23 S CB -0.177 63.060 63.200 0.062 0.000 0.785 23 S HN 0.386 nan 8.310 nan 0.000 0.495 24 N N 0.869 119.556 118.700 -0.022 0.000 2.396 24 N HA 0.027 4.767 4.740 -0.000 0.000 0.180 24 N C 1.206 176.252 175.510 -0.774 0.000 1.028 24 N CA 0.956 53.786 53.050 -0.366 0.000 0.893 24 N CB -0.568 37.635 38.487 -0.473 0.000 0.967 24 N HN 0.573 nan 8.380 nan 0.000 0.440 25 Y N 0.269 120.159 120.300 -0.684 0.000 2.151 25 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 25 Y C 1.873 176.920 175.900 -1.422 0.000 1.166 25 Y CA 1.177 58.673 58.100 -1.007 0.000 1.163 25 Y CB -0.521 37.468 38.460 -0.785 0.000 0.974 25 Y HN -0.028 nan 8.280 nan 0.000 0.511 26 F N -0.369 119.310 119.950 -0.451 0.000 2.269 26 F HA -0.176 4.351 4.527 -0.000 0.000 0.301 26 F C 2.190 177.858 175.800 -0.220 0.000 1.082 26 F CA 1.226 59.100 58.000 -0.212 0.000 1.360 26 F CB -0.445 38.566 39.000 0.019 0.000 1.041 26 F HN -0.063 nan 8.300 nan 0.000 0.512 27 R N -1.167 119.243 120.500 -0.150 0.000 2.090 27 R HA -0.136 4.204 4.340 -0.000 0.000 0.228 27 R C 1.966 178.246 176.300 -0.035 0.000 1.110 27 R CA 1.156 57.206 56.100 -0.084 0.000 0.973 27 R CB -0.639 29.586 30.300 -0.125 0.000 0.869 27 R HN 0.251 nan 8.270 nan 0.000 0.440 28 Y N 0.124 120.294 120.300 -0.215 0.000 2.181 28 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 28 Y C 2.067 177.942 175.900 -0.043 0.000 1.146 28 Y CA 0.569 58.608 58.100 -0.103 0.000 1.164 28 Y CB -0.708 37.633 38.460 -0.200 0.000 0.982 28 Y HN -0.073 nan 8.280 nan 0.000 0.515 29 F N 0.069 120.064 119.950 0.075 0.000 2.234 29 F HA -0.114 4.413 4.527 0.000 0.000 0.299 29 F C 2.392 178.195 175.800 0.005 0.000 1.087 29 F CA 0.974 58.894 58.000 -0.133 0.000 1.340 29 F CB -1.072 37.504 39.000 -0.708 0.000 1.031 29 F HN 0.150 nan 8.300 nan 0.000 0.500 30 E N 0.643 120.949 120.200 0.176 0.000 2.106 30 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 30 E C 1.893 178.510 176.600 0.029 0.000 0.984 30 E CA 1.261 57.733 56.400 0.119 0.000 0.806 30 E CB -0.010 29.754 29.700 0.106 0.000 0.750 30 E HN 0.503 nan 8.360 nan 0.000 0.458 31 E N 0.266 120.463 120.200 -0.004 0.000 2.072 31 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 31 E C 2.086 178.389 176.600 -0.496 0.000 0.985 31 E CA 0.845 57.144 56.400 -0.167 0.000 0.801 31 E CB -0.135 29.527 29.700 -0.064 0.000 0.750 31 E HN 0.300 nan 8.360 nan 0.000 0.452 32 A N 1.784 124.312 122.820 -0.486 0.000 1.902 32 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 32 A C 2.099 179.637 177.584 -0.077 0.000 1.181 32 A CA 1.259 53.100 52.037 -0.326 0.000 0.623 32 A CB -0.397 18.719 19.000 0.193 0.000 0.818 32 A HN 0.076 nan 8.150 nan 0.000 0.443 33 R N -0.986 119.476 120.500 -0.063 0.000 2.081 33 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 33 R C 2.416 178.671 176.300 -0.076 0.000 1.131 33 R CA 1.106 57.111 56.100 -0.159 0.000 0.960 33 R CB -0.674 29.553 30.300 -0.120 0.000 0.856 33 R HN 0.541 nan 8.270 nan 0.000 0.436 34 G N 1.324 110.086 108.800 -0.064 0.000 2.440 34 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 34 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 34 G C 1.239 176.128 174.900 -0.019 0.000 1.154 34 G CA 0.542 45.634 45.100 -0.013 0.000 0.767 34 G HN 0.209 nan 8.290 nan 0.000 0.552 35 E N -0.116 120.060 120.200 -0.040 0.000 2.216 35 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 35 E C 1.947 178.382 176.600 -0.276 0.000 0.988 35 E CA 0.040 56.468 56.400 0.047 0.000 0.834 35 E CB -0.367 29.545 29.700 0.353 0.000 0.772 35 E HN 0.471 nan 8.360 nan 0.000 0.479 36 F N 1.650 121.140 119.950 -0.768 0.000 2.051 36 F HA -0.164 4.363 4.527 -0.000 0.000 0.296 36 F C 2.059 177.543 175.800 -0.527 0.000 1.122 36 F CA 1.338 58.604 58.000 -1.223 0.000 1.201 36 F CB -0.396 38.062 39.000 -0.903 0.000 0.978 36 F HN -0.089 nan 8.300 nan 0.000 0.472 37 L N 0.038 121.105 121.223 -0.260 0.000 2.042 37 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 37 L C 2.760 179.548 176.870 -0.137 0.000 1.076 37 L CA 1.706 56.443 54.840 -0.172 0.000 0.749 37 L CB -0.810 41.289 42.059 0.068 0.000 0.893 37 L HN 0.160 nan 8.230 nan 0.000 0.432 38 R N 0.432 120.874 120.500 -0.097 0.000 2.073 38 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 38 R C 2.629 178.883 176.300 -0.076 0.000 1.134 38 R CA 1.824 57.898 56.100 -0.043 0.000 0.952 38 R CB -0.229 30.075 30.300 0.007 0.000 0.850 38 R HN 0.446 nan 8.270 nan 0.000 0.433 39 S N 0.224 115.847 115.700 -0.128 0.000 2.440 39 S HA -0.107 4.363 4.470 -0.000 0.000 0.238 39 S C 1.515 176.039 174.600 -0.127 0.000 1.010 39 S CA 1.083 59.238 58.200 -0.076 0.000 0.972 39 S CB -0.069 63.130 63.200 -0.002 0.000 0.774 39 S HN 0.337 nan 8.310 nan 0.000 0.501 40 K N 0.249 120.513 120.400 -0.227 0.000 2.404 40 K HA 0.253 4.573 4.320 -0.000 0.000 0.194 40 K C 1.347 177.954 176.600 0.010 0.000 1.023 40 K CA 0.485 56.669 56.287 -0.171 0.000 1.094 40 K CB 0.200 32.483 32.500 -0.362 0.000 0.841 40 K HN 0.585 nan 8.250 nan 0.000 0.523 41 G N 1.084 109.884 108.800 0.000 0.000 2.213 41 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.226 41 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.226 41 G C 0.128 174.942 174.900 -0.143 0.000 0.992 41 G CA -0.472 44.608 45.100 -0.033 0.000 0.632 41 G HN 0.257 nan 8.290 nan 0.000 0.511 42 F N 3.315 123.214 119.950 -0.085 0.000 2.532 42 F HA 0.366 4.893 4.527 0.000 0.000 0.313 42 F C -1.752 174.038 175.800 -0.017 0.000 1.301 42 F CA -1.952 56.019 58.000 -0.048 0.000 1.154 42 F CB 1.414 40.384 39.000 -0.050 0.000 1.335 42 F HN -0.088 nan 8.300 nan 0.000 0.542 43 P HA -0.163 nan 4.420 nan 0.000 0.266 43 P C 0.619 178.014 177.300 0.158 0.000 1.195 43 P CA 0.235 63.389 63.100 0.090 0.000 0.768 43 P CB 0.976 32.698 31.700 0.036 0.000 0.838 44 Y N 4.117 124.454 120.300 0.061 0.000 2.102 44 Y HA -0.331 4.219 4.550 -0.000 0.000 0.280 44 Y C 2.596 178.534 175.900 0.063 0.000 1.178 44 Y CA 2.727 60.873 58.100 0.078 0.000 1.146 44 Y CB -1.241 37.267 38.460 0.080 0.000 0.968 44 Y HN 0.478 nan 8.280 nan 0.000 0.504 45 S N -0.423 115.269 115.700 -0.014 0.000 2.380 45 S HA -0.351 4.119 4.470 -0.000 0.000 0.229 45 S C 2.156 176.679 174.600 -0.127 0.000 1.043 45 S CA 1.825 59.957 58.200 -0.113 0.000 1.038 45 S CB -0.752 62.434 63.200 -0.022 0.000 0.872 45 S HN 0.587 nan 8.310 nan 0.000 0.456 46 K N 0.655 121.015 120.400 -0.067 0.000 2.097 46 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 46 K C 2.364 178.931 176.600 -0.054 0.000 1.050 46 K CA 1.427 57.673 56.287 -0.068 0.000 0.938 46 K CB -0.269 32.180 32.500 -0.085 0.000 0.718 46 K HN 0.453 nan 8.250 nan 0.000 0.442 47 M N 0.028 119.613 119.600 -0.025 0.000 2.086 47 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 47 M C 2.139 178.383 176.300 -0.093 0.000 1.067 47 M CA 1.621 56.931 55.300 0.017 0.000 1.116 47 M CB -0.207 32.469 32.600 0.127 0.000 1.348 47 M HN 0.090 nan 8.290 nan 0.000 0.407 48 R N 0.139 120.472 120.500 -0.279 0.000 2.159 48 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 48 R C 1.488 177.716 176.300 -0.120 0.000 1.131 48 R CA 1.066 57.011 56.100 -0.259 0.000 0.982 48 R CB -0.342 29.730 30.300 -0.381 0.000 0.868 48 R HN 0.427 nan 8.270 nan 0.000 0.453 49 D N 0.013 120.355 120.400 -0.097 0.000 2.289 49 D HA -0.019 4.621 4.640 -0.000 0.000 0.207 49 D C 1.556 177.838 176.300 -0.031 0.000 0.966 49 D CA 0.808 54.775 54.000 -0.056 0.000 0.868 49 D CB 0.188 40.955 40.800 -0.055 0.000 0.943 49 D HN 0.218 nan 8.370 nan 0.000 0.514 50 M N -0.675 118.914 119.600 -0.019 0.000 2.659 50 M HA 0.078 4.558 4.480 -0.000 0.000 0.243 50 M C 1.168 177.480 176.300 0.018 0.000 1.111 50 M CA 0.567 55.874 55.300 0.011 0.000 1.070 50 M CB 0.576 33.204 32.600 0.046 0.000 1.525 50 M HN 0.059 nan 8.290 nan 0.000 0.517 51 G N 1.261 110.064 108.800 0.005 0.000 2.157 51 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 51 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 51 G C -0.029 174.893 174.900 0.037 0.000 0.979 51 G CA -0.315 44.795 45.100 0.016 0.000 0.650 51 G HN 0.393 nan 8.290 nan 0.000 0.529 52 L N 0.468 121.718 121.223 0.044 0.000 2.334 52 L HA 0.704 5.044 4.340 -0.000 0.000 0.277 52 L C 0.400 177.338 176.870 0.112 0.000 1.075 52 L CA -0.632 54.263 54.840 0.091 0.000 0.804 52 L CB 1.679 43.808 42.059 0.117 0.000 1.174 52 L HN 0.325 nan 8.230 nan 0.000 0.438 53 E N 2.200 122.507 120.200 0.177 0.000 2.234 53 E HA 0.405 4.755 4.350 -0.000 0.000 0.266 53 E C -1.690 175.106 176.600 0.327 0.000 0.877 53 E CA -0.723 55.831 56.400 0.257 0.000 0.758 53 E CB 2.355 32.163 29.700 0.180 0.000 1.170 53 E HN 0.304 nan 8.360 nan 0.000 0.415 54 V N 4.970 125.153 119.914 0.450 0.000 2.334 54 V HA 0.200 4.320 4.120 -0.000 0.000 0.267 54 V C -0.097 176.142 176.094 0.242 0.000 1.040 54 V CA -0.593 61.901 62.300 0.322 0.000 0.866 54 V CB 1.004 32.952 31.823 0.207 0.000 1.019 54 V HN 0.484 nan 8.190 nan 0.000 0.468 55 V N 6.365 126.407 119.914 0.214 0.000 2.439 55 V HA 0.367 4.487 4.120 -0.000 0.000 0.282 55 V C 0.017 176.188 176.094 0.128 0.000 1.039 55 V CA -0.637 61.754 62.300 0.151 0.000 0.913 55 V CB 1.653 33.538 31.823 0.103 0.000 0.983 55 V HN 0.671 nan 8.190 nan 0.000 0.460 56 L N 4.828 126.102 121.223 0.085 0.000 2.331 56 L HA 0.363 4.703 4.340 -0.000 0.000 0.278 56 L C 0.611 177.421 176.870 -0.101 0.000 1.106 56 L CA 0.611 55.415 54.840 -0.059 0.000 0.824 56 L CB 0.742 42.779 42.059 -0.037 0.000 1.142 56 L HN 0.593 nan 8.230 nan 0.000 0.443 57 L N 4.105 125.221 121.223 -0.178 0.000 2.269 57 L HA 0.245 4.585 4.340 -0.000 0.000 0.200 57 L C 0.408 177.213 176.870 -0.107 0.000 1.069 57 L CA 0.258 55.026 54.840 -0.120 0.000 0.804 57 L CB -0.123 41.862 42.059 -0.122 0.000 0.987 57 L HN 0.873 nan 8.230 nan 0.000 0.468 58 N N -0.721 117.898 118.700 -0.134 0.000 2.961 58 N HA 0.522 5.262 4.740 -0.000 0.000 0.245 58 N C -1.528 173.950 175.510 -0.052 0.000 1.404 58 N CA -0.524 52.479 53.050 -0.078 0.000 0.880 58 N CB 2.490 40.950 38.487 -0.044 0.000 1.461 58 N HN -0.094 nan 8.380 nan 0.000 0.510 59 A N 0.283 123.120 122.820 0.029 0.000 2.547 59 A HA 0.644 4.964 4.320 -0.000 0.000 0.297 59 A C -2.313 175.474 177.584 0.339 0.000 1.056 59 A CA -0.594 51.554 52.037 0.185 0.000 0.688 59 A CB 1.526 20.644 19.000 0.197 0.000 1.282 59 A HN 0.727 nan 8.150 nan 0.000 0.400 60 Y N 0.578 121.031 120.300 0.255 0.000 2.512 60 Y HA 0.668 5.218 4.550 0.000 0.000 0.348 60 Y C -0.763 175.229 175.900 0.153 0.000 0.990 60 Y CA -0.966 57.260 58.100 0.209 0.000 1.033 60 Y CB 2.043 40.549 38.460 0.077 0.000 1.259 60 Y HN 1.144 nan 8.280 nan 0.000 0.461 61 C N 5.427 124.328 119.300 -0.665 0.000 2.701 61 C HA 0.481 4.941 4.460 -0.000 0.000 0.336 61 C C -1.360 172.997 174.990 -1.055 0.000 1.123 61 C CA -0.398 58.141 59.018 -0.799 0.000 1.326 61 C CB 0.909 28.187 27.740 -0.770 0.000 1.833 61 C HN 0.994 nan 8.230 nan 0.000 0.473 62 E N 3.257 122.928 120.200 -0.880 0.000 2.133 62 E HA 0.433 4.783 4.350 -0.000 0.000 0.274 62 E C -1.578 174.669 176.600 -0.589 0.000 0.930 62 E CA -0.324 55.758 56.400 -0.529 0.000 0.770 62 E CB 1.006 30.585 29.700 -0.201 0.000 1.104 62 E HN 0.691 nan 8.360 nan 0.000 0.403 63 Y N 3.450 123.562 120.300 -0.313 0.000 2.385 63 Y HA 0.204 4.754 4.550 -0.000 0.000 0.341 63 Y C 1.091 176.869 175.900 -0.203 0.000 0.965 63 Y CA -0.604 57.303 58.100 -0.322 0.000 1.180 63 Y CB 0.976 39.203 38.460 -0.388 0.000 1.139 63 Y HN 0.361 nan 8.280 nan 0.000 0.502 64 K N 1.665 122.019 120.400 -0.076 0.000 2.190 64 K HA 0.217 4.537 4.320 -0.000 0.000 0.202 64 K C 0.115 176.697 176.600 -0.030 0.000 1.045 64 K CA 0.698 56.957 56.287 -0.047 0.000 0.976 64 K CB 0.362 32.827 32.500 -0.060 0.000 0.849 64 K HN 0.396 nan 8.250 nan 0.000 0.468 65 K N 0.656 121.031 120.400 -0.042 0.000 2.508 65 K HA 0.401 4.721 4.320 -0.000 0.000 0.260 65 K C -2.647 173.902 176.600 -0.085 0.000 0.949 65 K CA -2.055 54.206 56.287 -0.043 0.000 0.834 65 K CB 2.196 34.679 32.500 -0.028 0.000 1.365 65 K HN -0.073 nan 8.250 nan 0.000 0.437 66 P HA 0.397 nan 4.420 nan 0.000 0.277 66 P C -0.604 176.371 177.300 -0.542 0.000 1.271 66 P CA -0.563 62.370 63.100 -0.279 0.000 0.795 66 P CB 0.972 32.484 31.700 -0.312 0.000 1.101 67 L N 0.354 121.283 121.223 -0.491 0.000 2.346 67 L HA 0.483 4.823 4.340 -0.000 0.000 0.276 67 L C -0.150 176.401 176.870 -0.533 0.000 1.006 67 L CA -0.760 53.774 54.840 -0.510 0.000 0.817 67 L CB 1.019 42.846 42.059 -0.388 0.000 1.272 67 L HN 0.259 nan 8.230 nan 0.000 0.421 68 F N 0.386 120.354 119.950 0.030 0.000 2.557 68 F HA 0.340 4.867 4.527 -0.000 0.000 0.336 68 F C 0.047 175.905 175.800 0.096 0.000 1.058 68 F CA -0.970 57.071 58.000 0.068 0.000 0.988 68 F CB 0.549 39.592 39.000 0.073 0.000 1.275 68 F HN 0.240 nan 8.300 nan 0.000 0.488 69 Y N 1.933 122.380 120.300 0.245 0.000 2.810 69 Y HA 0.071 4.621 4.550 -0.000 0.000 0.332 69 Y C 0.908 176.916 175.900 0.179 0.000 1.243 69 Y CA 0.527 58.737 58.100 0.184 0.000 1.537 69 Y CB -0.168 38.450 38.460 0.263 0.000 1.265 69 Y HN 0.729 nan 8.280 nan 0.000 0.572 70 D N 1.978 122.046 120.400 -0.554 0.000 3.028 70 D HA -0.239 4.401 4.640 -0.000 0.000 0.207 70 D C -1.017 175.173 176.300 -0.183 0.000 1.100 70 D CA 1.441 55.109 54.000 -0.553 0.000 0.995 70 D CB -1.149 39.147 40.800 -0.840 0.000 1.108 70 D HN 0.693 nan 8.370 nan 0.000 0.421 71 D N -0.236 120.146 120.400 -0.031 0.000 2.425 71 D HA 0.216 4.856 4.640 -0.000 0.000 0.247 71 D C 0.189 176.527 176.300 0.064 0.000 1.147 71 D CA -0.002 54.031 54.000 0.054 0.000 0.879 71 D CB 1.114 41.970 40.800 0.093 0.000 1.179 71 D HN -0.071 nan 8.370 nan 0.000 0.456 72 V N 4.294 124.224 119.914 0.026 0.000 2.465 72 V HA 0.458 4.578 4.120 -0.000 0.000 0.279 72 V C -0.022 176.106 176.094 0.056 0.000 1.045 72 V CA -0.254 62.019 62.300 -0.044 0.000 0.938 72 V CB 0.054 31.832 31.823 -0.074 0.000 0.986 72 V HN 0.433 nan 8.190 nan 0.000 0.467 73 F N 2.313 122.175 119.950 -0.146 0.000 2.685 73 F HA 0.839 5.366 4.527 -0.000 0.000 0.315 73 F C -0.680 175.058 175.800 -0.103 0.000 1.126 73 F CA -1.181 56.753 58.000 -0.110 0.000 0.950 73 F CB 1.675 40.589 39.000 -0.144 0.000 1.360 73 F HN 0.383 nan 8.300 nan 0.000 0.469 74 E N 0.923 121.251 120.200 0.213 0.000 2.266 74 E HA 0.607 4.957 4.350 -0.000 0.000 0.268 74 E C -1.688 175.144 176.600 0.387 0.000 0.879 74 E CA -1.289 55.213 56.400 0.171 0.000 0.762 74 E CB 3.175 33.042 29.700 0.278 0.000 1.199 74 E HN 0.494 nan 8.360 nan 0.000 0.422 75 V N 2.893 123.063 119.914 0.427 0.000 2.357 75 V HA 0.209 4.329 4.120 -0.000 0.000 0.284 75 V C -0.599 175.851 176.094 0.593 0.000 1.018 75 V CA -0.566 62.051 62.300 0.529 0.000 0.841 75 V CB 0.821 33.042 31.823 0.664 0.000 0.991 75 V HN 0.633 nan 8.190 nan 0.000 0.437 76 H N 5.462 124.707 119.070 0.291 0.000 2.519 76 H HA 0.542 5.098 4.556 -0.000 0.000 0.316 76 H C -0.524 174.900 175.328 0.161 0.000 1.065 76 H CA -0.909 55.280 56.048 0.235 0.000 1.264 76 H CB 1.889 31.828 29.762 0.296 0.000 1.413 76 H HN 0.531 nan 8.280 nan 0.000 0.465 77 L N 2.298 123.644 121.223 0.205 0.000 2.346 77 L HA 0.538 4.878 4.340 -0.000 0.000 0.274 77 L C -0.762 176.040 176.870 -0.114 0.000 1.007 77 L CA -0.685 54.103 54.840 -0.087 0.000 0.818 77 L CB 1.611 43.482 42.059 -0.314 0.000 1.284 77 L HN 0.532 nan 8.230 nan 0.000 0.424 78 N N 2.122 120.726 118.700 -0.159 0.000 2.405 78 N HA 0.512 5.252 4.740 -0.000 0.000 0.285 78 N C -1.655 173.855 175.510 0.001 0.000 1.262 78 N CA -0.551 52.467 53.050 -0.054 0.000 0.773 78 N CB 2.594 41.081 38.487 0.001 0.000 1.490 78 N HN 0.688 nan 8.380 nan 0.000 0.486 79 L N 1.935 123.178 121.223 0.033 0.000 2.257 79 L HA 0.299 4.639 4.340 -0.000 0.000 0.290 79 L C 1.093 177.952 176.870 -0.017 0.000 1.044 79 L CA 0.255 55.105 54.840 0.018 0.000 0.810 79 L CB 0.516 42.591 42.059 0.027 0.000 1.193 79 L HN 0.471 nan 8.230 nan 0.000 0.425 80 E N 3.653 123.824 120.200 -0.047 0.000 2.075 80 E HA 0.167 4.517 4.350 -0.000 0.000 0.190 80 E C 0.306 176.884 176.600 -0.037 0.000 0.969 80 E CA 1.158 57.536 56.400 -0.037 0.000 0.815 80 E CB 0.215 29.891 29.700 -0.041 0.000 0.776 80 E HN 0.738 nan 8.360 nan 0.000 0.457 81 E N 0.077 120.246 120.200 -0.051 0.000 2.390 81 E HA 0.652 5.002 4.350 -0.000 0.000 0.277 81 E C -1.414 175.174 176.600 -0.020 0.000 0.939 81 E CA -0.594 55.786 56.400 -0.033 0.000 0.769 81 E CB 1.430 31.112 29.700 -0.030 0.000 1.251 81 E HN 0.056 nan 8.360 nan 0.000 0.450 82 L N 2.272 123.491 121.223 -0.008 0.000 2.568 82 L HA 0.584 4.924 4.340 -0.000 0.000 0.262 82 L C -0.211 176.656 176.870 -0.005 0.000 0.980 82 L CA -0.427 54.416 54.840 0.005 0.000 0.882 82 L CB 1.393 43.435 42.059 -0.028 0.000 1.198 82 L HN 0.860 nan 8.230 nan 0.000 0.425 83 S N 2.592 118.301 115.700 0.015 0.000 2.768 83 S HA 0.484 4.954 4.470 -0.000 0.000 0.300 83 S C 0.937 175.503 174.600 -0.055 0.000 1.122 83 S CA -0.608 57.583 58.200 -0.014 0.000 0.995 83 S CB 1.428 64.639 63.200 0.018 0.000 1.195 83 S HN 0.771 nan 8.310 nan 0.000 0.547 84 R N -0.946 119.457 120.500 -0.161 0.000 2.235 84 R HA 0.183 4.523 4.340 -0.000 0.000 0.213 84 R C 0.612 176.670 176.300 -0.404 0.000 1.059 84 R CA 1.274 57.168 56.100 -0.345 0.000 0.997 84 R CB -0.538 29.428 30.300 -0.557 0.000 0.884 84 R HN 0.505 nan 8.270 nan 0.000 0.462 85 F N 0.526 120.503 119.950 0.045 0.000 2.711 85 F HA 0.247 4.774 4.527 -0.000 0.000 0.296 85 F C 0.793 176.653 175.800 0.100 0.000 1.096 85 F CA 0.308 58.345 58.000 0.062 0.000 1.280 85 F CB 0.597 39.620 39.000 0.039 0.000 1.060 85 F HN 0.051 nan 8.300 nan 0.000 0.608 86 T N -1.173 113.536 114.554 0.257 0.000 2.916 86 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 86 T C -0.974 173.860 174.700 0.223 0.000 1.064 86 T CA -0.664 61.550 62.100 0.190 0.000 1.011 86 T CB 2.351 71.257 68.868 0.064 0.000 1.152 86 T HN 0.009 nan 8.240 nan 0.000 0.510 87 F N -1.495 118.423 119.950 -0.052 0.000 2.608 87 F HA 0.786 5.313 4.527 -0.000 0.000 0.309 87 F C -0.999 174.669 175.800 -0.219 0.000 1.103 87 F CA -1.007 56.887 58.000 -0.177 0.000 0.954 87 F CB 1.432 40.269 39.000 -0.271 0.000 1.267 87 F HN 0.652 nan 8.300 nan 0.000 0.444 88 T N 3.066 117.496 114.554 -0.207 0.000 2.841 88 T HA 0.610 4.960 4.350 -0.000 0.000 0.283 88 T C -1.227 173.314 174.700 -0.265 0.000 1.000 88 T CA -0.410 61.552 62.100 -0.229 0.000 0.977 88 T CB 1.099 69.898 68.868 -0.115 0.000 0.979 88 T HN 0.515 nan 8.240 nan 0.000 0.446 89 F N 1.967 121.897 119.950 -0.034 0.000 2.450 89 F HA 0.577 5.104 4.527 0.000 0.000 0.332 89 F C 0.965 176.536 175.800 -0.382 0.000 1.093 89 F CA -0.869 56.971 58.000 -0.266 0.000 1.003 89 F CB 1.786 40.546 39.000 -0.401 0.000 1.151 89 F HN 0.558 nan 8.300 nan 0.000 0.474 90 S N 1.849 117.394 115.700 -0.260 0.000 2.578 90 S HA 0.773 5.243 4.470 -0.000 0.000 0.301 90 S C -1.454 172.884 174.600 -0.437 0.000 1.091 90 S CA -0.676 57.399 58.200 -0.209 0.000 1.032 90 S CB 1.474 64.630 63.200 -0.073 0.000 1.064 90 S HN 0.549 nan 8.310 nan 0.000 0.508 91 Y N -0.224 119.973 120.300 -0.171 0.000 2.562 91 Y HA 0.674 5.224 4.550 0.000 0.000 0.345 91 Y C -0.498 175.274 175.900 -0.213 0.000 1.045 91 Y CA -1.256 56.722 58.100 -0.204 0.000 1.028 91 Y CB 1.786 39.960 38.460 -0.476 0.000 1.297 91 Y HN 0.591 nan 8.280 nan 0.000 0.463 92 I N 2.646 123.215 120.570 -0.000 0.000 2.499 92 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 92 I C -1.221 174.705 176.117 -0.318 0.000 1.048 92 I CA -1.067 60.065 61.300 -0.281 0.000 1.062 92 I CB 2.065 39.750 38.000 -0.524 0.000 1.238 92 I HN 0.282 nan 8.210 nan 0.000 0.426 93 V N 6.670 126.419 119.914 -0.275 0.000 2.348 93 V HA 0.349 4.469 4.120 -0.000 0.000 0.270 93 V C -0.328 175.603 176.094 -0.273 0.000 1.037 93 V CA -0.188 62.048 62.300 -0.107 0.000 0.872 93 V CB 0.527 32.365 31.823 0.025 0.000 1.002 93 V HN 0.396 nan 8.190 nan 0.000 0.464 94 F N 4.089 124.028 119.950 -0.017 0.000 2.421 94 F HA 0.588 5.115 4.527 -0.000 0.000 0.337 94 F C 0.333 176.147 175.800 0.024 0.000 1.105 94 F CA -0.512 57.449 58.000 -0.065 0.000 1.049 94 F CB 1.648 40.513 39.000 -0.224 0.000 1.139 94 F HN 0.297 nan 8.300 nan 0.000 0.479 95 K N 3.040 123.580 120.400 0.234 0.000 2.541 95 K HA 0.176 4.496 4.320 -0.000 0.000 0.250 95 K C -0.660 176.011 176.600 0.117 0.000 0.950 95 K CA -0.425 55.953 56.287 0.151 0.000 0.805 95 K CB 1.046 33.597 32.500 0.086 0.000 1.166 95 K HN 0.628 nan 8.250 nan 0.000 0.430 96 E N 3.250 123.498 120.200 0.080 0.000 2.360 96 E HA -0.235 4.115 4.350 -0.000 0.000 0.238 96 E C -0.824 175.793 176.600 0.027 0.000 1.186 96 E CA 1.450 57.876 56.400 0.044 0.000 0.719 96 E CB -1.208 28.521 29.700 0.048 0.000 1.236 96 E HN 0.965 nan 8.360 nan 0.000 0.386 97 D N -1.779 118.620 120.400 -0.001 0.000 3.059 97 D HA -0.233 4.407 4.640 -0.000 0.000 0.220 97 D C 0.276 176.590 176.300 0.025 0.000 1.169 97 D CA 1.335 55.264 54.000 -0.117 0.000 0.902 97 D CB -1.112 39.608 40.800 -0.134 0.000 1.116 97 D HN 0.459 nan 8.370 nan 0.000 0.417 98 I N 0.378 121.069 120.570 0.202 0.000 2.404 98 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 98 I C 0.737 177.058 176.117 0.341 0.000 0.992 98 I CA -0.967 60.476 61.300 0.239 0.000 1.149 98 I CB 1.823 39.895 38.000 0.120 0.000 1.315 98 I HN -0.049 nan 8.210 nan 0.000 0.446 99 A N 5.766 128.736 122.820 0.250 0.000 2.444 99 A HA 0.265 4.585 4.320 -0.000 0.000 0.287 99 A C 0.790 178.327 177.584 -0.080 0.000 1.195 99 A CA -0.090 51.895 52.037 -0.087 0.000 0.858 99 A CB 0.216 19.153 19.000 -0.106 0.000 1.117 99 A HN 0.659 nan 8.150 nan 0.000 0.521 100 V N 1.913 121.758 119.914 -0.115 0.000 3.174 100 V HA 0.378 4.498 4.120 -0.000 0.000 0.254 100 V C 1.081 177.100 176.094 -0.126 0.000 1.120 100 V CA 1.759 64.008 62.300 -0.085 0.000 1.114 100 V CB -0.297 31.485 31.823 -0.068 0.000 0.756 100 V HN 1.159 nan 8.190 nan 0.000 0.467 101 A N -0.305 122.406 122.820 -0.180 0.000 2.594 101 A HA 0.670 4.990 4.320 -0.000 0.000 0.296 101 A C -1.079 176.359 177.584 -0.243 0.000 1.056 101 A CA -0.721 51.166 52.037 -0.249 0.000 0.693 101 A CB 1.350 20.176 19.000 -0.291 0.000 1.278 101 A HN 0.133 nan 8.150 nan 0.000 0.408 102 K N 0.186 120.427 120.400 -0.266 0.000 2.318 102 K HA 0.884 5.204 4.320 -0.000 0.000 0.249 102 K C -0.400 176.057 176.600 -0.239 0.000 0.942 102 K CA -0.349 55.820 56.287 -0.197 0.000 0.808 102 K CB 2.564 35.000 32.500 -0.107 0.000 1.189 102 K HN 1.387 nan 8.250 nan 0.000 0.428 103 A N 1.650 124.358 122.820 -0.186 0.000 2.564 103 A HA 0.561 4.881 4.320 -0.000 0.000 0.291 103 A C -1.930 175.686 177.584 0.054 0.000 1.102 103 A CA -0.941 50.981 52.037 -0.192 0.000 0.660 103 A CB 1.468 20.043 19.000 -0.709 0.000 1.283 103 A HN 0.929 nan 8.150 nan 0.000 0.430 104 N N -0.722 118.070 118.700 0.153 0.000 2.598 104 N HA 0.644 5.384 4.740 -0.000 0.000 0.263 104 N C -1.342 174.337 175.510 0.281 0.000 1.254 104 N CA 0.102 53.306 53.050 0.256 0.000 0.863 104 N CB 2.163 40.732 38.487 0.138 0.000 1.586 104 N HN 1.158 nan 8.380 nan 0.000 0.491 105 T N -2.201 112.538 114.554 0.309 0.000 2.933 105 T HA 0.505 4.855 4.350 -0.000 0.000 0.305 105 T C -1.072 173.566 174.700 -0.103 0.000 1.092 105 T CA -0.819 61.362 62.100 0.136 0.000 1.008 105 T CB 2.626 71.678 68.868 0.308 0.000 1.102 105 T HN 0.635 nan 8.240 nan 0.000 0.469 106 K N 1.708 121.896 120.400 -0.352 0.000 2.345 106 K HA 0.501 4.821 4.320 -0.000 0.000 0.255 106 K C -0.910 175.300 176.600 -0.650 0.000 0.934 106 K CA -0.764 55.291 56.287 -0.385 0.000 0.801 106 K CB 0.970 33.345 32.500 -0.208 0.000 1.137 106 K HN 0.813 nan 8.250 nan 0.000 0.424 107 H N 0.582 119.335 119.070 -0.529 0.000 2.855 107 H HA 0.515 5.071 4.556 -0.000 0.000 0.363 107 H C -0.504 174.574 175.328 -0.417 0.000 1.185 107 H CA -0.890 54.834 56.048 -0.540 0.000 1.174 107 H CB 1.867 31.117 29.762 -0.854 0.000 1.857 107 H HN 0.815 nan 8.280 nan 0.000 0.565 108 C N 0.459 119.774 119.300 0.025 0.000 3.236 108 C HA 0.684 5.144 4.460 -0.000 0.000 0.312 108 C C -0.595 174.554 174.990 0.265 0.000 1.374 108 C CA -1.010 58.108 59.018 0.166 0.000 1.455 108 C CB 1.297 29.096 27.740 0.099 0.000 1.834 108 C HN 0.636 nan 8.230 nan 0.000 0.460 109 M N 2.300 122.068 119.600 0.282 0.000 2.336 109 M HA 0.647 5.127 4.480 -0.000 0.000 0.342 109 M C -0.822 175.584 176.300 0.177 0.000 1.128 109 M CA -0.322 55.129 55.300 0.251 0.000 1.016 109 M CB 1.583 34.326 32.600 0.239 0.000 1.665 109 M HN 0.666 nan 8.290 nan 0.000 0.445 110 V N 2.980 122.989 119.914 0.157 0.000 2.656 110 V HA 0.551 4.671 4.120 -0.000 0.000 0.307 110 V C -0.525 175.630 176.094 0.102 0.000 1.051 110 V CA -0.859 61.508 62.300 0.112 0.000 0.893 110 V CB 2.698 34.578 31.823 0.095 0.000 0.999 110 V HN 0.837 nan 8.190 nan 0.000 0.426 111 K N 3.638 124.086 120.400 0.079 0.000 2.443 111 K HA 0.678 4.998 4.320 -0.000 0.000 0.252 111 K C 0.518 177.147 176.600 0.049 0.000 0.933 111 K CA 0.693 57.020 56.287 0.065 0.000 0.792 111 K CB 1.542 34.082 32.500 0.066 0.000 1.185 111 K HN 1.091 nan 8.250 nan 0.000 0.425 112 N N 1.802 120.526 118.700 0.041 0.000 2.805 112 N HA -0.241 4.499 4.740 -0.000 0.000 0.199 112 N C 0.781 176.310 175.510 0.031 0.000 0.547 112 N CA 1.257 54.325 53.050 0.031 0.000 1.738 112 N CB -2.101 36.402 38.487 0.028 0.000 1.508 112 N HN 0.968 nan 8.380 nan 0.000 0.380 113 G N -0.547 108.269 108.800 0.027 0.000 4.424 113 G HA2 0.714 4.674 3.960 -0.000 0.000 0.287 113 G HA3 0.714 4.674 3.960 -0.000 0.000 0.287 113 G C -0.039 174.871 174.900 0.017 0.000 1.023 113 G CA 1.994 47.107 45.100 0.023 0.000 0.790 113 G HN 1.825 nan 8.290 nan 0.000 0.468 114 K N 0.380 120.793 120.400 0.023 0.000 2.469 114 K HA 0.755 5.075 4.320 -0.000 0.000 0.254 114 K C -0.629 175.984 176.600 0.020 0.000 0.939 114 K CA -0.862 55.431 56.287 0.011 0.000 0.812 114 K CB 1.298 33.802 32.500 0.006 0.000 1.301 114 K HN 0.165 nan 8.250 nan 0.000 0.433 115 I N 2.857 123.418 120.570 -0.015 0.000 2.505 115 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 115 I C 0.535 176.665 176.117 0.021 0.000 1.104 115 I CA -0.467 60.824 61.300 -0.016 0.000 1.387 115 I CB 0.688 38.608 38.000 -0.132 0.000 1.404 115 I HN 0.539 nan 8.210 nan 0.000 0.528 116 V N 2.679 122.677 119.914 0.139 0.000 2.919 116 V HA 0.480 4.600 4.120 -0.000 0.000 0.316 116 V C 0.291 176.612 176.094 0.378 0.000 1.077 116 V CA -0.805 61.629 62.300 0.224 0.000 0.977 116 V CB 1.726 33.636 31.823 0.144 0.000 1.039 116 V HN 0.666 nan 8.190 nan 0.000 0.441 117 S N 2.170 118.113 115.700 0.405 0.000 2.558 117 S HA 0.248 4.718 4.470 -0.000 0.000 0.293 117 S C 0.241 174.889 174.600 0.081 0.000 1.292 117 S CA -0.321 57.962 58.200 0.139 0.000 1.063 117 S CB -0.532 62.630 63.200 -0.062 0.000 0.831 117 S HN 0.608 nan 8.310 nan 0.000 0.499 118 I N 7.707 128.296 120.570 0.030 0.000 2.769 118 I HA 0.059 4.229 4.170 -0.000 0.000 0.285 118 I C -1.434 174.659 176.117 -0.041 0.000 1.173 118 I CA -1.249 60.058 61.300 0.011 0.000 1.389 118 I CB -0.056 37.925 38.000 -0.031 0.000 1.404 118 I HN 0.514 nan 8.210 nan 0.000 0.544 119 P HA 0.013 nan 4.420 nan 0.000 0.267 119 P C 0.560 177.811 177.300 -0.082 0.000 1.200 119 P CA -0.084 62.997 63.100 -0.033 0.000 0.772 119 P CB 0.631 32.331 31.700 0.000 0.000 0.855 120 K N 2.543 122.903 120.400 -0.068 0.000 2.152 120 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 120 K C 1.814 178.333 176.600 -0.135 0.000 1.048 120 K CA 2.150 58.385 56.287 -0.088 0.000 0.933 120 K CB -1.233 31.236 32.500 -0.051 0.000 0.721 120 K HN 0.535 nan 8.250 nan 0.000 0.447 121 E N 0.130 120.261 120.200 -0.114 0.000 2.023 121 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 121 E C 2.371 178.571 176.600 -0.666 0.000 1.003 121 E CA 1.627 57.916 56.400 -0.185 0.000 0.809 121 E CB -0.583 29.178 29.700 0.102 0.000 0.755 121 E HN 0.465 nan 8.360 nan 0.000 0.449 122 V N 0.486 120.116 119.914 -0.474 0.000 2.667 122 V HA -0.096 4.024 4.120 -0.000 0.000 0.252 122 V C 2.162 177.992 176.094 -0.439 0.000 1.065 122 V CA 1.530 63.510 62.300 -0.534 0.000 1.083 122 V CB -0.506 31.151 31.823 -0.277 0.000 0.692 122 V HN 0.124 nan 8.190 nan 0.000 0.468 123 L N 0.990 122.024 121.223 -0.315 0.000 2.017 123 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 123 L C 2.849 179.590 176.870 -0.216 0.000 1.073 123 L CA 2.753 57.452 54.840 -0.236 0.000 0.745 123 L CB -0.894 41.066 42.059 -0.164 0.000 0.894 123 L HN 0.575 nan 8.230 nan 0.000 0.432 124 E N -0.857 119.205 120.200 -0.230 0.000 2.051 124 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 124 E C 2.312 178.802 176.600 -0.182 0.000 0.991 124 E CA 2.141 58.439 56.400 -0.171 0.000 0.799 124 E CB -1.652 27.963 29.700 -0.142 0.000 0.748 124 E HN 0.547 nan 8.360 nan 0.000 0.449 125 V N 0.894 120.622 119.914 -0.309 0.000 2.287 125 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 125 V C 2.845 178.854 176.094 -0.141 0.000 1.053 125 V CA 2.375 64.512 62.300 -0.270 0.000 1.027 125 V CB -0.611 30.959 31.823 -0.423 0.000 0.646 125 V HN 0.500 nan 8.190 nan 0.000 0.447 126 L N 0.646 121.795 121.223 -0.123 0.000 1.955 126 L HA -0.028 4.312 4.340 -0.000 0.000 0.213 126 L C 2.153 179.079 176.870 0.094 0.000 1.072 126 L CA 1.983 56.843 54.840 0.033 0.000 0.755 126 L CB -1.177 40.772 42.059 -0.184 0.000 0.888 126 L HN 0.588 nan 8.230 nan 0.000 0.432 127 K N 0.000 120.398 120.400 -0.003 0.000 2.780 127 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 127 K CA 0.000 56.297 56.287 0.018 0.000 0.838 127 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543