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 3ec9_1_A DATA FIRST_RESID 11 DATA SEQUENCE RTPYQIVADH YAASDRHDPA AXXADIAPAI EWTEXAGFPC AGTYRSADEI DATA SEQUENCE VRNVFRRLGE EWDGYTFKLD ALHDAGDTVI GVGRYSGTYR RTGKSFECRV DATA SEQUENCE AHVWRVDAGK IVHFEQFTDT LLVAQAXQP 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.326 176.300 0.044 0.000 0.893 11 R CA 0.000 56.121 56.100 0.035 0.000 0.921 11 R CB 0.000 30.316 30.300 0.027 0.000 0.687 12 T N -0.865 113.727 114.554 0.064 0.000 2.813 12 T HA 0.204 4.555 4.350 0.001 0.000 0.297 12 T C -1.752 173.001 174.700 0.087 0.000 1.036 12 T CA -1.330 60.817 62.100 0.077 0.000 1.044 12 T CB 0.792 69.719 68.868 0.098 0.000 0.993 12 T HN 0.182 nan 8.240 nan 0.000 0.535 13 P HA -0.142 nan 4.420 nan 0.000 0.216 13 P C 1.213 178.563 177.300 0.083 0.000 1.154 13 P CA 1.108 64.254 63.100 0.078 0.000 0.865 13 P CB -0.234 31.525 31.700 0.097 0.000 0.789 14 Y N 0.825 121.129 120.300 0.006 0.000 2.128 14 Y HA -0.272 4.279 4.550 0.001 0.000 0.284 14 Y C 2.306 178.197 175.900 -0.014 0.000 1.154 14 Y CA 1.814 59.917 58.100 0.005 0.000 1.149 14 Y CB -0.861 37.614 38.460 0.024 0.000 0.976 14 Y HN -0.006 nan 8.280 nan 0.000 0.505 15 Q N -0.112 119.796 119.800 0.180 0.000 2.119 15 Q HA -0.148 4.193 4.340 0.001 0.000 0.201 15 Q C 2.319 178.291 176.000 -0.047 0.000 0.972 15 Q CA 1.905 57.748 55.803 0.068 0.000 0.847 15 Q CB -0.149 28.656 28.738 0.113 0.000 0.903 15 Q HN 0.577 nan 8.270 nan 0.000 0.433 16 I N -0.157 120.384 120.570 -0.050 0.000 2.179 16 I HA -0.256 3.915 4.170 0.001 0.000 0.242 16 I C 2.144 178.140 176.117 -0.203 0.000 1.088 16 I CA 0.870 62.117 61.300 -0.088 0.000 1.357 16 I CB -0.196 37.772 38.000 -0.052 0.000 1.051 16 I HN 0.036 nan 8.210 nan 0.000 0.409 17 V N 0.940 120.665 119.914 -0.315 0.000 2.358 17 V HA -0.263 3.858 4.120 0.001 0.000 0.246 17 V C 2.723 178.575 176.094 -0.404 0.000 1.047 17 V CA 1.863 63.799 62.300 -0.606 0.000 1.035 17 V CB -1.011 30.348 31.823 -0.773 0.000 0.658 17 V HN 0.485 nan 8.190 nan 0.000 0.452 18 A N 0.024 122.677 122.820 -0.279 0.000 1.917 18 A HA -0.294 4.027 4.320 0.001 0.000 0.219 18 A C 1.975 179.526 177.584 -0.056 0.000 1.182 18 A CA 2.219 54.180 52.037 -0.126 0.000 0.633 18 A CB -0.676 18.192 19.000 -0.219 0.000 0.819 18 A HN 0.540 nan 8.150 nan 0.000 0.448 19 D N -1.549 118.795 120.400 -0.092 0.000 2.144 19 D HA -0.147 4.494 4.640 0.001 0.000 0.199 19 D C 1.697 177.943 176.300 -0.089 0.000 0.984 19 D CA 1.712 55.672 54.000 -0.067 0.000 0.834 19 D CB -0.522 40.243 40.800 -0.058 0.000 0.955 19 D HN 0.787 nan 8.370 nan 0.000 0.465 20 H N -0.571 118.355 119.070 -0.239 0.000 2.319 20 H HA -0.182 4.375 4.556 0.001 0.000 0.299 20 H C 1.727 176.950 175.328 -0.176 0.000 1.092 20 H CA 1.709 57.589 56.048 -0.280 0.000 1.302 20 H CB -0.325 29.120 29.762 -0.529 0.000 1.373 20 H HN 0.105 nan 8.280 nan 0.000 0.497 21 Y N 0.143 120.399 120.300 -0.073 0.000 2.224 21 Y HA -0.086 4.465 4.550 0.002 0.000 0.289 21 Y C 2.802 178.670 175.900 -0.054 0.000 1.146 21 Y CA 1.084 59.194 58.100 0.017 0.000 1.182 21 Y CB -0.924 37.621 38.460 0.142 0.000 0.983 21 Y HN 0.443 nan 8.280 nan 0.000 0.524 22 A N -0.080 122.776 122.820 0.061 0.000 1.902 22 A HA -0.119 4.202 4.320 0.001 0.000 0.217 22 A C 2.478 180.019 177.584 -0.072 0.000 1.181 22 A CA 1.843 53.878 52.037 -0.004 0.000 0.623 22 A CB -1.188 17.802 19.000 -0.016 0.000 0.818 22 A HN 0.380 nan 8.150 nan 0.000 0.443 23 A N -0.770 121.969 122.820 -0.136 0.000 1.930 23 A HA -0.079 4.242 4.320 0.001 0.000 0.217 23 A C 2.471 179.926 177.584 -0.214 0.000 1.175 23 A CA 2.106 54.037 52.037 -0.177 0.000 0.627 23 A CB -0.894 17.982 19.000 -0.206 0.000 0.815 23 A HN 0.615 nan 8.150 nan 0.000 0.443 24 S N -0.019 115.531 115.700 -0.250 0.000 2.368 24 S HA -0.195 4.276 4.470 0.001 0.000 0.225 24 S C 1.599 176.125 174.600 -0.123 0.000 1.030 24 S CA 1.710 59.823 58.200 -0.145 0.000 0.999 24 S CB -0.544 62.665 63.200 0.015 0.000 0.844 24 S HN 0.556 nan 8.310 nan 0.000 0.459 25 D N 1.002 121.350 120.400 -0.088 0.000 2.182 25 D HA -0.054 4.587 4.640 0.001 0.000 0.201 25 D C 1.887 177.974 176.300 -0.355 0.000 0.986 25 D CA 0.906 54.804 54.000 -0.170 0.000 0.847 25 D CB -0.251 40.508 40.800 -0.069 0.000 0.942 25 D HN 0.518 nan 8.370 nan 0.000 0.467 26 R N -0.166 120.179 120.500 -0.259 0.000 2.317 26 R HA 0.038 4.379 4.340 0.001 0.000 0.208 26 R C -0.079 176.132 176.300 -0.149 0.000 0.914 26 R CA -0.102 55.884 56.100 -0.190 0.000 1.060 26 R CB -0.026 30.219 30.300 -0.092 0.000 1.015 26 R HN 0.251 nan 8.270 nan 0.000 0.498 27 H N 0.442 119.505 119.070 -0.012 0.000 2.770 27 H HA -0.171 4.386 4.556 0.001 0.000 0.309 27 H C -0.625 174.663 175.328 -0.066 0.000 1.206 27 H CA 0.853 56.888 56.048 -0.023 0.000 1.147 27 H CB -1.549 28.222 29.762 0.016 0.000 1.422 27 H HN 0.282 nan 8.280 nan 0.000 0.420 28 D N 1.163 121.531 120.400 -0.052 0.000 2.477 28 D HA 0.169 4.810 4.640 0.001 0.000 0.239 28 D C -1.042 175.169 176.300 -0.148 0.000 1.102 28 D CA -1.875 52.080 54.000 -0.076 0.000 0.901 28 D CB 1.174 41.929 40.800 -0.076 0.000 1.026 28 D HN 0.124 nan 8.370 nan 0.000 0.515 29 P HA -0.084 nan 4.420 nan 0.000 0.219 29 P C 1.196 178.395 177.300 -0.169 0.000 1.150 29 P CA 0.545 63.503 63.100 -0.236 0.000 0.814 29 P CB 0.375 31.956 31.700 -0.199 0.000 0.787 30 A N 0.803 123.558 122.820 -0.109 0.000 1.865 30 A HA 0.051 4.372 4.320 0.001 0.000 0.217 30 A C 1.707 179.245 177.584 -0.077 0.000 1.191 30 A CA 1.530 53.519 52.037 -0.079 0.000 0.623 30 A CB -1.471 17.495 19.000 -0.056 0.000 0.826 30 A HN 0.367 nan 8.150 nan 0.000 0.444 35 D N 0.672 121.088 120.400 0.026 0.000 2.395 35 D HA 0.226 4.867 4.640 0.001 0.000 0.213 35 D C 0.092 176.428 176.300 0.060 0.000 1.110 35 D CA 0.048 54.067 54.000 0.032 0.000 0.835 35 D CB 0.518 41.327 40.800 0.016 0.000 0.965 35 D HN 0.322 nan 8.370 nan 0.000 0.505 36 I N 2.166 122.779 120.570 0.072 0.000 2.517 36 I HA 0.104 4.275 4.170 0.001 0.000 0.285 36 I C 0.963 177.127 176.117 0.079 0.000 1.106 36 I CA -0.442 60.919 61.300 0.101 0.000 1.402 36 I CB 0.200 38.257 38.000 0.095 0.000 1.399 36 I HN -0.144 nan 8.210 nan 0.000 0.535 37 A N 9.446 132.323 122.820 0.094 0.000 2.322 37 A HA 0.459 4.780 4.320 0.001 0.000 0.269 37 A C -1.409 176.219 177.584 0.072 0.000 1.094 37 A CA -1.129 50.953 52.037 0.076 0.000 0.807 37 A CB -0.023 19.026 19.000 0.082 0.000 1.047 37 A HN 0.551 nan 8.150 nan 0.000 0.487 38 P HA -0.098 nan 4.420 nan 0.000 0.221 38 P C 1.118 178.454 177.300 0.060 0.000 1.145 38 P CA 1.707 64.837 63.100 0.050 0.000 0.795 38 P CB 0.157 31.880 31.700 0.037 0.000 0.775 39 A N -0.911 121.949 122.820 0.067 0.000 2.235 39 A HA -0.002 4.319 4.320 0.001 0.000 0.208 39 A C 0.989 178.633 177.584 0.100 0.000 1.172 39 A CA -0.231 51.851 52.037 0.074 0.000 0.786 39 A CB -1.377 17.665 19.000 0.070 0.000 0.804 39 A HN 0.157 nan 8.150 nan 0.000 0.479 40 I N 0.944 121.584 120.570 0.117 0.000 2.845 40 I HA -0.060 4.110 4.170 0.001 0.000 0.296 40 I C -0.079 176.133 176.117 0.159 0.000 1.216 40 I CA 0.599 61.996 61.300 0.161 0.000 1.438 40 I CB 0.259 38.371 38.000 0.186 0.000 1.342 40 I HN 0.327 nan 8.210 nan 0.000 0.577 41 E N 8.021 128.324 120.200 0.172 0.000 2.186 41 E HA 0.147 4.498 4.350 0.001 0.000 0.255 41 E C -1.522 175.161 176.600 0.138 0.000 0.881 41 E CA -0.441 56.046 56.400 0.144 0.000 0.752 41 E CB 1.103 30.877 29.700 0.123 0.000 1.176 41 E HN 0.587 nan 8.360 nan 0.000 0.421 42 W N 4.778 126.076 121.300 -0.002 0.000 2.296 42 W HA 0.298 4.958 4.660 0.001 0.000 0.316 42 W C -1.281 175.276 176.519 0.063 0.000 1.022 42 W CA -0.475 56.889 57.345 0.032 0.000 1.324 42 W CB 1.435 30.902 29.460 0.012 0.000 1.227 42 W HN 0.259 nan 8.180 nan 0.000 0.409 43 T N 6.298 120.859 114.554 0.011 0.000 2.756 43 T HA 0.194 4.545 4.350 0.001 0.000 0.290 43 T C 0.295 174.971 174.700 -0.040 0.000 0.985 43 T CA -0.324 61.752 62.100 -0.039 0.000 0.955 43 T CB 1.796 70.541 68.868 -0.206 0.000 0.930 43 T HN 0.282 nan 8.240 nan 0.000 0.451 47 G N -0.700 108.140 108.800 0.067 0.000 2.920 47 G HA2 0.335 4.296 3.960 0.001 0.000 0.208 47 G HA3 0.335 4.296 3.960 0.001 0.000 0.208 47 G C 0.313 175.272 174.900 0.098 0.000 1.159 47 G CA 0.359 45.499 45.100 0.067 0.000 0.784 47 G HN 0.356 nan 8.290 nan 0.000 0.535 48 F N 1.668 121.609 119.950 -0.015 0.000 2.399 48 F HA 0.373 4.901 4.527 0.001 0.000 0.342 48 F C -0.898 174.901 175.800 -0.001 0.000 1.106 48 F CA -2.546 55.443 58.000 -0.018 0.000 1.196 48 F CB 1.800 40.791 39.000 -0.014 0.000 1.163 48 F HN -0.139 nan 8.300 nan 0.000 0.547 49 P HA -0.157 nan 4.420 nan 0.000 0.218 49 P C 1.004 178.241 177.300 -0.104 0.000 1.148 49 P CA 1.461 64.381 63.100 -0.299 0.000 0.822 49 P CB -0.264 31.255 31.700 -0.302 0.000 0.784 50 C N -0.236 119.042 119.300 -0.036 0.000 2.524 50 C HA 0.515 4.976 4.460 0.001 0.000 0.301 50 C C 1.357 176.547 174.990 0.334 0.000 1.296 50 C CA -0.987 58.139 59.018 0.181 0.000 1.683 50 C CB -2.231 25.621 27.740 0.187 0.000 1.764 50 C HN 0.232 nan 8.230 nan 0.000 0.597 51 A N 1.078 124.056 122.820 0.263 0.000 2.608 51 A HA 0.410 4.731 4.320 0.001 0.000 0.239 51 A C 0.866 178.527 177.584 0.128 0.000 1.018 51 A CA 1.598 53.749 52.037 0.190 0.000 0.766 51 A CB -0.503 18.557 19.000 0.100 0.000 0.928 51 A HN 1.222 nan 8.150 nan 0.000 0.512 52 G N 0.438 109.241 108.800 0.005 0.000 2.368 52 G HA2 0.471 4.432 3.960 0.001 0.000 0.302 52 G HA3 0.471 4.432 3.960 0.001 0.000 0.302 52 G C -0.777 173.864 174.900 -0.431 0.000 1.329 52 G CA -0.188 44.747 45.100 -0.276 0.000 0.935 52 G HN 1.129 nan 8.290 nan 0.000 0.590 53 T N 1.164 115.400 114.554 -0.530 0.000 2.791 53 T HA 0.616 4.967 4.350 0.001 0.000 0.288 53 T C -1.143 173.264 174.700 -0.488 0.000 0.999 53 T CA -0.053 61.834 62.100 -0.355 0.000 0.952 53 T CB 0.631 69.409 68.868 -0.151 0.000 0.938 53 T HN 0.400 nan 8.240 nan 0.000 0.444 54 Y N 1.697 122.054 120.300 0.096 0.000 2.342 54 Y HA 0.498 5.048 4.550 0.001 0.000 0.334 54 Y C 1.403 177.338 175.900 0.058 0.000 1.067 54 Y CA -1.205 56.918 58.100 0.039 0.000 1.128 54 Y CB 1.269 39.699 38.460 -0.050 0.000 1.200 54 Y HN 0.464 nan 8.280 nan 0.000 0.464 55 R N 1.070 121.659 120.500 0.148 0.000 2.629 55 R HA 0.289 4.630 4.340 0.001 0.000 0.408 55 R C -0.710 175.637 176.300 0.078 0.000 1.057 55 R CA -0.124 56.037 56.100 0.101 0.000 1.119 55 R CB 0.522 30.859 30.300 0.062 0.000 1.403 55 R HN 0.687 nan 8.270 nan 0.000 0.576 56 S N -2.357 113.383 115.700 0.068 0.000 2.565 56 S HA 0.468 4.938 4.470 0.001 0.000 0.269 56 S C 0.554 175.143 174.600 -0.019 0.000 1.153 56 S CA -0.440 57.778 58.200 0.030 0.000 0.835 56 S CB 1.626 64.837 63.200 0.019 0.000 1.122 56 S HN 0.002 nan 8.310 nan 0.000 0.462 57 A N 1.120 123.922 122.820 -0.031 0.000 1.908 57 A HA -0.101 4.220 4.320 0.001 0.000 0.218 57 A C 1.700 179.222 177.584 -0.104 0.000 1.181 57 A CA 2.471 54.459 52.037 -0.082 0.000 0.627 57 A CB -1.541 17.428 19.000 -0.052 0.000 0.818 57 A HN 1.035 nan 8.150 nan 0.000 0.445 58 D N -0.541 119.820 120.400 -0.065 0.000 2.104 58 D HA -0.192 4.449 4.640 0.001 0.000 0.194 58 D C 1.841 178.089 176.300 -0.087 0.000 0.994 58 D CA 1.838 55.800 54.000 -0.063 0.000 0.830 58 D CB -0.206 40.574 40.800 -0.035 0.000 0.959 58 D HN 0.633 nan 8.370 nan 0.000 0.452 59 E N -0.502 119.656 120.200 -0.070 0.000 2.106 59 E HA -0.115 4.236 4.350 0.001 0.000 0.192 59 E C 2.322 178.754 176.600 -0.280 0.000 0.984 59 E CA 0.736 57.090 56.400 -0.077 0.000 0.806 59 E CB -0.027 29.718 29.700 0.076 0.000 0.750 59 E HN 0.474 nan 8.360 nan 0.000 0.458 60 I N 0.400 120.770 120.570 -0.333 0.000 2.202 60 I HA -0.240 3.931 4.170 0.001 0.000 0.242 60 I C 2.313 178.201 176.117 -0.381 0.000 1.091 60 I CA 0.723 61.660 61.300 -0.606 0.000 1.368 60 I CB -0.221 37.279 38.000 -0.834 0.000 1.058 60 I HN -0.025 nan 8.210 nan 0.000 0.410 61 V N 0.825 120.625 119.914 -0.190 0.000 2.295 61 V HA -0.262 3.859 4.120 0.001 0.000 0.246 61 V C 2.605 178.654 176.094 -0.076 0.000 1.049 61 V CA 1.912 64.181 62.300 -0.050 0.000 1.024 61 V CB -0.716 31.062 31.823 -0.075 0.000 0.648 61 V HN 0.350 nan 8.190 nan 0.000 0.447 62 R N 0.172 120.596 120.500 -0.126 0.000 2.062 62 R HA -0.050 4.291 4.340 0.001 0.000 0.229 62 R C 1.937 178.143 176.300 -0.156 0.000 1.128 62 R CA 1.501 57.537 56.100 -0.107 0.000 0.960 62 R CB -0.270 29.982 30.300 -0.081 0.000 0.855 62 R HN 0.515 nan 8.270 nan 0.000 0.432 63 N N -0.469 118.062 118.700 -0.282 0.000 2.325 63 N HA 0.007 4.748 4.740 0.001 0.000 0.182 63 N C 1.289 176.532 175.510 -0.445 0.000 1.088 63 N CA 0.496 53.349 53.050 -0.329 0.000 0.879 63 N CB 0.804 39.081 38.487 -0.350 0.000 0.983 63 N HN 0.019 nan 8.380 nan 0.000 0.471 64 V N -0.549 119.046 119.914 -0.532 0.000 3.240 64 V HA 0.144 4.264 4.120 0.001 0.000 0.218 64 V C 1.473 177.305 176.094 -0.436 0.000 1.190 64 V CA 0.329 62.295 62.300 -0.557 0.000 1.280 64 V CB -0.532 30.787 31.823 -0.840 0.000 1.244 64 V HN -0.106 nan 8.190 nan 0.000 0.512 65 F N 1.070 120.881 119.950 -0.231 0.000 2.146 65 F HA -0.026 4.502 4.527 0.001 0.000 0.298 65 F C 2.604 178.352 175.800 -0.087 0.000 1.096 65 F CA 1.979 59.898 58.000 -0.135 0.000 1.275 65 F CB -0.450 38.473 39.000 -0.128 0.000 1.008 65 F HN -0.020 nan 8.300 nan 0.000 0.480 66 R N 0.737 121.271 120.500 0.056 0.000 2.081 66 R HA -0.190 4.151 4.340 0.001 0.000 0.235 66 R C 2.474 178.782 176.300 0.014 0.000 1.131 66 R CA 1.656 57.772 56.100 0.027 0.000 0.960 66 R CB -0.292 30.004 30.300 -0.006 0.000 0.856 66 R HN 0.206 nan 8.270 nan 0.000 0.436 67 R N 0.506 120.992 120.500 -0.024 0.000 2.081 67 R HA -0.095 4.246 4.340 0.001 0.000 0.235 67 R C 2.352 178.687 176.300 0.059 0.000 1.131 67 R CA 1.425 57.523 56.100 -0.004 0.000 0.960 67 R CB -0.306 29.973 30.300 -0.035 0.000 0.856 67 R HN 0.278 nan 8.270 nan 0.000 0.436 68 L N -0.130 121.103 121.223 0.017 0.000 2.042 68 L HA -0.126 4.215 4.340 0.001 0.000 0.210 68 L C 2.584 179.582 176.870 0.213 0.000 1.076 68 L CA 1.576 56.452 54.840 0.060 0.000 0.749 68 L CB -0.756 41.147 42.059 -0.261 0.000 0.893 68 L HN 0.486 nan 8.230 nan 0.000 0.432 69 G N -0.742 108.143 108.800 0.141 0.000 2.432 69 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 69 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 69 G C 1.431 176.398 174.900 0.110 0.000 1.135 69 G CA 0.514 45.699 45.100 0.142 0.000 0.767 69 G HN 0.419 nan 8.290 nan 0.000 0.550 70 E N 0.160 120.404 120.200 0.074 0.000 2.107 70 E HA -0.049 4.302 4.350 0.001 0.000 0.191 70 E C 2.215 178.805 176.600 -0.017 0.000 0.982 70 E CA 0.943 57.356 56.400 0.021 0.000 0.809 70 E CB 0.013 29.712 29.700 -0.001 0.000 0.756 70 E HN 0.540 nan 8.360 nan 0.000 0.459 71 E N -1.158 119.054 120.200 0.019 0.000 2.452 71 E HA 0.022 4.373 4.350 0.001 0.000 0.197 71 E C -0.494 175.870 176.600 -0.394 0.000 1.022 71 E CA 0.039 56.319 56.400 -0.200 0.000 0.890 71 E CB 0.433 30.064 29.700 -0.115 0.000 0.918 71 E HN 0.125 nan 8.360 nan 0.000 0.496 72 W N 0.750 122.087 121.300 0.061 0.000 2.915 72 W HA 0.293 4.953 4.660 0.001 0.000 0.337 72 W C -0.713 175.888 176.519 0.137 0.000 1.102 72 W CA -0.918 56.536 57.345 0.182 0.000 1.224 72 W CB 1.174 30.865 29.460 0.384 0.000 1.416 72 W HN -0.256 nan 8.180 nan 0.000 0.503 73 D N 0.454 121.064 120.400 0.349 0.000 2.232 73 D HA 0.432 5.073 4.640 0.001 0.000 0.242 73 D C 0.922 177.379 176.300 0.261 0.000 1.093 73 D CA 0.680 54.819 54.000 0.231 0.000 0.845 73 D CB 1.191 42.073 40.800 0.136 0.000 1.124 73 D HN 0.697 nan 8.370 nan 0.000 0.467 74 G N 3.267 112.189 108.800 0.203 0.000 2.221 74 G HA2 -0.329 3.632 3.960 0.001 0.000 0.265 74 G HA3 -0.329 3.632 3.960 0.001 0.000 0.265 74 G C 0.097 175.111 174.900 0.191 0.000 1.041 74 G CA 0.179 45.376 45.100 0.162 0.000 0.807 74 G HN 0.584 nan 8.290 nan 0.000 0.502 75 Y N 1.658 122.073 120.300 0.193 0.000 2.650 75 Y HA 0.403 4.954 4.550 0.002 0.000 0.331 75 Y C 0.790 176.811 175.900 0.202 0.000 1.165 75 Y CA 1.448 59.644 58.100 0.160 0.000 1.473 75 Y CB 0.615 39.149 38.460 0.124 0.000 1.224 75 Y HN 0.172 nan 8.280 nan 0.000 0.533 76 T N 7.686 122.192 114.554 -0.079 0.000 2.893 76 T HA 0.356 4.707 4.350 0.001 0.000 0.293 76 T C -1.708 173.154 174.700 0.271 0.000 1.027 76 T CA -0.549 61.643 62.100 0.154 0.000 0.988 76 T CB 0.978 69.875 68.868 0.048 0.000 1.043 76 T HN 0.408 nan 8.240 nan 0.000 0.461 77 F N 2.344 122.481 119.950 0.313 0.000 2.482 77 F HA 0.622 5.150 4.527 0.002 0.000 0.331 77 F C -0.635 175.253 175.800 0.148 0.000 1.115 77 F CA -0.783 57.412 58.000 0.325 0.000 0.955 77 F CB 1.251 40.581 39.000 0.550 0.000 1.136 77 F HN 0.200 nan 8.300 nan 0.000 0.452 78 K N 6.736 126.615 120.400 -0.868 0.000 2.394 78 K HA 0.525 4.845 4.320 0.001 0.000 0.260 78 K C -1.120 174.765 176.600 -1.192 0.000 0.967 78 K CA -0.766 55.061 56.287 -0.767 0.000 0.855 78 K CB 1.566 33.832 32.500 -0.390 0.000 1.101 78 K HN 0.722 nan 8.250 nan 0.000 0.433 79 L N 3.376 124.056 121.223 -0.905 0.000 2.360 79 L HA 0.316 4.657 4.340 0.001 0.000 0.276 79 L C 0.757 177.410 176.870 -0.360 0.000 1.121 79 L CA 0.424 54.894 54.840 -0.616 0.000 0.845 79 L CB 0.800 42.636 42.059 -0.372 0.000 1.143 79 L HN 0.856 nan 8.230 nan 0.000 0.452 80 D N 2.807 123.042 120.400 -0.275 0.000 2.500 80 D HA 0.349 4.990 4.640 0.001 0.000 0.218 80 D C -0.192 176.026 176.300 -0.137 0.000 1.140 80 D CA 0.491 54.385 54.000 -0.178 0.000 0.830 80 D CB 0.497 41.208 40.800 -0.149 0.000 1.055 80 D HN 0.518 nan 8.370 nan 0.000 0.512 81 A N -0.128 122.590 122.820 -0.170 0.000 2.594 81 A HA 0.670 4.990 4.320 0.001 0.000 0.295 81 A C -2.245 175.139 177.584 -0.334 0.000 1.071 81 A CA -0.781 51.110 52.037 -0.244 0.000 0.685 81 A CB 1.583 20.430 19.000 -0.255 0.000 1.285 81 A HN 0.119 nan 8.150 nan 0.000 0.405 82 L N 2.440 123.457 121.223 -0.343 0.000 2.441 82 L HA 0.560 4.901 4.340 0.001 0.000 0.270 82 L C -1.446 175.383 176.870 -0.069 0.000 0.973 82 L CA -0.122 54.603 54.840 -0.192 0.000 0.842 82 L CB 1.489 43.479 42.059 -0.115 0.000 1.239 82 L HN 0.765 nan 8.230 nan 0.000 0.406 83 H N 2.633 121.840 119.070 0.229 0.000 2.476 83 H HA 0.356 4.913 4.556 0.001 0.000 0.328 83 H C -1.018 174.460 175.328 0.250 0.000 1.073 83 H CA -0.652 55.515 56.048 0.198 0.000 1.229 83 H CB 1.968 31.799 29.762 0.116 0.000 1.432 83 H HN 0.458 nan 8.280 nan 0.000 0.477 84 D N 2.645 123.235 120.400 0.317 0.000 2.428 84 D HA 0.261 4.901 4.640 0.001 0.000 0.221 84 D C -0.005 176.385 176.300 0.150 0.000 1.123 84 D CA -0.441 53.707 54.000 0.247 0.000 0.869 84 D CB 0.430 41.250 40.800 0.033 0.000 1.032 84 D HN 0.614 nan 8.370 nan 0.000 0.506 85 A N 3.027 125.940 122.820 0.155 0.000 2.842 85 A HA 0.620 4.941 4.320 0.001 0.000 0.298 85 A C 1.278 178.912 177.584 0.083 0.000 1.293 85 A CA 0.334 52.430 52.037 0.098 0.000 0.959 85 A CB -0.400 18.651 19.000 0.087 0.000 1.119 85 A HN 0.793 nan 8.150 nan 0.000 0.564 86 G N 0.628 109.478 108.800 0.084 0.000 2.652 86 G HA2 -0.342 3.619 3.960 0.001 0.000 0.278 86 G HA3 -0.342 3.619 3.960 0.001 0.000 0.278 86 G C 0.612 175.564 174.900 0.086 0.000 1.263 86 G CA 0.461 45.602 45.100 0.068 0.000 0.966 86 G HN 0.327 nan 8.290 nan 0.000 0.544 87 D N 1.689 122.133 120.400 0.073 0.000 2.347 87 D HA 0.181 4.822 4.640 0.001 0.000 0.215 87 D C 1.142 177.508 176.300 0.109 0.000 0.976 87 D CA 1.502 55.551 54.000 0.082 0.000 0.884 87 D CB -0.039 40.798 40.800 0.062 0.000 0.915 87 D HN 0.389 nan 8.370 nan 0.000 0.526 88 T N 0.526 115.148 114.554 0.114 0.000 2.824 88 T HA 0.513 4.864 4.350 0.001 0.000 0.280 88 T C -0.048 174.768 174.700 0.193 0.000 0.995 88 T CA -0.578 61.612 62.100 0.150 0.000 1.009 88 T CB 2.605 71.535 68.868 0.102 0.000 0.955 88 T HN -0.320 nan 8.240 nan 0.000 0.452 89 V N 3.860 123.935 119.914 0.267 0.000 2.709 89 V HA 0.570 4.691 4.120 0.001 0.000 0.308 89 V C -0.964 175.372 176.094 0.404 0.000 1.062 89 V CA -0.926 61.551 62.300 0.296 0.000 0.901 89 V CB 1.867 33.811 31.823 0.201 0.000 1.003 89 V HN 0.739 nan 8.190 nan 0.000 0.425 90 I N 3.254 124.044 120.570 0.366 0.000 2.410 90 I HA 0.663 4.834 4.170 0.001 0.000 0.286 90 I C 0.696 177.020 176.117 0.346 0.000 1.009 90 I CA 0.079 61.602 61.300 0.371 0.000 1.111 90 I CB 1.770 39.942 38.000 0.286 0.000 1.262 90 I HN 0.701 nan 8.210 nan 0.000 0.443 91 G N 5.322 114.391 108.800 0.448 0.000 2.367 91 G HA2 0.662 4.623 3.960 0.001 0.000 0.314 91 G HA3 0.662 4.623 3.960 0.001 0.000 0.314 91 G C -0.919 174.063 174.900 0.138 0.000 1.130 91 G CA -0.419 44.871 45.100 0.317 0.000 0.864 91 G HN 0.359 nan 8.290 nan 0.000 0.486 92 V N 1.077 121.008 119.914 0.027 0.000 2.735 92 V HA 0.972 5.093 4.120 0.001 0.000 0.310 92 V C 0.624 176.706 176.094 -0.021 0.000 1.061 92 V CA 0.339 62.639 62.300 0.001 0.000 0.913 92 V CB 1.377 33.220 31.823 0.034 0.000 1.005 92 V HN 1.284 nan 8.190 nan 0.000 0.428 93 G N 3.789 112.570 108.800 -0.032 0.000 2.510 93 G HA2 0.601 4.562 3.960 0.001 0.000 0.277 93 G HA3 0.601 4.562 3.960 0.001 0.000 0.277 93 G C -1.618 173.168 174.900 -0.189 0.000 1.223 93 G CA -0.835 44.141 45.100 -0.207 0.000 0.887 93 G HN 0.529 nan 8.290 nan 0.000 0.485 94 R N -0.756 119.553 120.500 -0.317 0.000 2.628 94 R HA 0.565 4.906 4.340 0.001 0.000 0.288 94 R C -1.676 174.569 176.300 -0.092 0.000 0.980 94 R CA -0.603 55.396 56.100 -0.169 0.000 0.891 94 R CB 2.113 32.327 30.300 -0.144 0.000 1.188 94 R HN 0.438 nan 8.270 nan 0.000 0.450 95 Y N 0.487 120.848 120.300 0.101 0.000 2.419 95 Y HA 0.536 5.087 4.550 0.001 0.000 0.328 95 Y C 0.569 176.254 175.900 -0.358 0.000 1.162 95 Y CA -0.679 57.428 58.100 0.011 0.000 1.174 95 Y CB 2.098 40.712 38.460 0.257 0.000 1.228 95 Y HN 0.653 nan 8.280 nan 0.000 0.473 96 S N -0.109 115.292 115.700 -0.498 0.000 2.596 96 S HA 0.974 5.445 4.470 0.001 0.000 0.270 96 S C -0.571 173.475 174.600 -0.923 0.000 1.155 96 S CA -0.418 57.227 58.200 -0.924 0.000 0.827 96 S CB 2.162 65.095 63.200 -0.445 0.000 1.130 96 S HN 1.261 nan 8.310 nan 0.000 0.467 97 G N -0.053 108.312 108.800 -0.726 0.000 2.338 97 G HA2 0.504 4.464 3.960 0.001 0.000 0.295 97 G HA3 0.504 4.464 3.960 0.001 0.000 0.295 97 G C -1.638 173.489 174.900 0.378 0.000 1.461 97 G CA -0.596 44.471 45.100 -0.055 0.000 0.817 97 G HN 0.848 nan 8.290 nan 0.000 0.556 98 T N 0.732 115.624 114.554 0.564 0.000 2.786 98 T HA 0.448 4.799 4.350 0.001 0.000 0.283 98 T C -1.101 173.887 174.700 0.480 0.000 0.992 98 T CA -0.245 62.142 62.100 0.478 0.000 0.954 98 T CB 1.331 70.341 68.868 0.236 0.000 0.934 98 T HN 0.476 nan 8.240 nan 0.000 0.440 99 Y N 3.577 123.907 120.300 0.049 0.000 2.436 99 Y HA 0.206 4.757 4.550 0.001 0.000 0.336 99 Y C 1.577 177.300 175.900 -0.295 0.000 1.049 99 Y CA -0.891 56.855 58.100 -0.591 0.000 1.294 99 Y CB 0.460 38.450 38.460 -0.784 0.000 1.179 99 Y HN 0.606 nan 8.280 nan 0.000 0.520 100 R N 3.312 123.438 120.500 -0.622 0.000 2.096 100 R HA -0.144 4.197 4.340 0.001 0.000 0.235 100 R C 2.139 178.205 176.300 -0.391 0.000 1.127 100 R CA 1.408 57.275 56.100 -0.387 0.000 0.968 100 R CB -0.044 30.055 30.300 -0.335 0.000 0.861 100 R HN 0.702 nan 8.270 nan 0.000 0.440 101 R N 0.024 120.135 120.500 -0.648 0.000 2.096 101 R HA -0.104 4.237 4.340 0.001 0.000 0.235 101 R C 2.056 178.276 176.300 -0.133 0.000 1.127 101 R CA 2.014 57.902 56.100 -0.352 0.000 0.968 101 R CB -0.091 30.002 30.300 -0.346 0.000 0.861 101 R HN 0.381 nan 8.270 nan 0.000 0.440 102 T N -4.961 109.567 114.554 -0.043 0.000 2.990 102 T HA 0.185 4.535 4.350 0.001 0.000 0.250 102 T C 1.279 176.000 174.700 0.034 0.000 1.041 102 T CA 0.515 62.638 62.100 0.040 0.000 1.010 102 T CB 0.967 69.909 68.868 0.122 0.000 1.003 102 T HN 0.335 nan 8.240 nan 0.000 0.499 103 G N 1.946 110.758 108.800 0.021 0.000 2.168 103 G HA2 -0.275 3.686 3.960 0.001 0.000 0.257 103 G HA3 -0.275 3.686 3.960 0.001 0.000 0.257 103 G C -0.097 174.856 174.900 0.089 0.000 0.997 103 G CA 0.378 45.503 45.100 0.041 0.000 0.708 103 G HN 0.665 nan 8.290 nan 0.000 0.520 104 K N 0.520 120.997 120.400 0.128 0.000 2.143 104 K HA 0.581 4.902 4.320 0.001 0.000 0.272 104 K C 0.032 176.785 176.600 0.255 0.000 1.001 104 K CA -0.305 56.078 56.287 0.160 0.000 0.915 104 K CB 1.330 33.918 32.500 0.146 0.000 1.047 104 K HN 0.149 nan 8.250 nan 0.000 0.458 105 S N 1.931 117.775 115.700 0.239 0.000 2.593 105 S HA 0.641 5.112 4.470 0.001 0.000 0.297 105 S C -0.784 174.013 174.600 0.328 0.000 1.112 105 S CA -0.889 57.479 58.200 0.280 0.000 1.043 105 S CB 0.568 63.851 63.200 0.139 0.000 1.054 105 S HN 0.531 nan 8.310 nan 0.000 0.516 106 F N -0.174 119.887 119.950 0.185 0.000 2.629 106 F HA 0.859 5.387 4.527 0.001 0.000 0.316 106 F C -0.763 175.088 175.800 0.084 0.000 1.081 106 F CA -0.966 57.114 58.000 0.134 0.000 0.954 106 F CB 1.356 40.452 39.000 0.160 0.000 1.337 106 F HN 0.581 nan 8.300 nan 0.000 0.474 107 E N 1.224 121.423 120.200 -0.002 0.000 2.308 107 E HA 0.663 5.014 4.350 0.001 0.000 0.275 107 E C -1.662 175.069 176.600 0.218 0.000 0.890 107 E CA -0.696 55.634 56.400 -0.116 0.000 0.754 107 E CB 2.329 31.974 29.700 -0.092 0.000 1.207 107 E HN 1.173 nan 8.360 nan 0.000 0.426 108 C N 1.501 120.961 119.300 0.266 0.000 3.320 108 C HA 0.686 5.147 4.460 0.001 0.000 0.335 108 C C -0.980 174.115 174.990 0.175 0.000 1.430 108 C CA -1.086 58.091 59.018 0.265 0.000 1.271 108 C CB 1.214 29.178 27.740 0.373 0.000 1.609 108 C HN 0.731 nan 8.230 nan 0.000 0.457 109 R N 0.367 120.938 120.500 0.117 0.000 2.528 109 R HA 0.837 5.178 4.340 0.001 0.000 0.271 109 R C -0.636 175.674 176.300 0.018 0.000 1.056 109 R CA -0.351 55.771 56.100 0.036 0.000 1.117 109 R CB 1.405 31.718 30.300 0.021 0.000 1.085 109 R HN 1.114 nan 8.270 nan 0.000 0.530 110 V N -0.407 119.451 119.914 -0.092 0.000 3.000 110 V HA 0.685 4.806 4.120 0.001 0.000 0.300 110 V C -1.647 174.318 176.094 -0.214 0.000 1.251 110 V CA -0.589 61.601 62.300 -0.184 0.000 0.972 110 V CB 2.210 33.706 31.823 -0.545 0.000 1.065 110 V HN 0.932 nan 8.190 nan 0.000 0.431 111 A N 4.160 126.880 122.820 -0.167 0.000 2.365 111 A HA 0.926 5.247 4.320 0.001 0.000 0.318 111 A C -1.128 176.370 177.584 -0.143 0.000 1.091 111 A CA -0.503 51.446 52.037 -0.147 0.000 0.763 111 A CB 1.135 20.094 19.000 -0.069 0.000 1.248 111 A HN 1.097 nan 8.150 nan 0.000 0.442 112 H N 0.155 119.219 119.070 -0.009 0.000 2.529 112 H HA 0.537 5.094 4.556 0.002 0.000 0.348 112 H C -1.009 174.181 175.328 -0.230 0.000 1.079 112 H CA -0.914 54.951 56.048 -0.306 0.000 1.198 112 H CB 2.056 31.678 29.762 -0.234 0.000 1.521 112 H HN 0.393 nan 8.280 nan 0.000 0.514 113 V N 3.730 123.485 119.914 -0.264 0.000 2.370 113 V HA 0.192 4.313 4.120 0.001 0.000 0.283 113 V C -0.863 175.107 176.094 -0.208 0.000 1.023 113 V CA -0.709 61.562 62.300 -0.049 0.000 0.857 113 V CB 0.508 32.404 31.823 0.121 0.000 0.985 113 V HN 0.674 nan 8.190 nan 0.000 0.443 114 W N 3.913 125.269 121.300 0.095 0.000 2.689 114 W HA 0.794 5.455 4.660 0.001 0.000 0.340 114 W C 0.126 176.741 176.519 0.160 0.000 1.060 114 W CA -0.673 56.739 57.345 0.111 0.000 1.218 114 W CB 1.550 31.046 29.460 0.059 0.000 1.410 114 W HN 0.348 nan 8.180 nan 0.000 0.528 115 R N 1.409 122.169 120.500 0.432 0.000 2.686 115 R HA 0.769 5.110 4.340 0.001 0.000 0.283 115 R C -1.767 174.674 176.300 0.235 0.000 0.978 115 R CA -0.658 55.600 56.100 0.262 0.000 0.897 115 R CB 1.944 32.334 30.300 0.149 0.000 1.192 115 R HN 0.422 nan 8.270 nan 0.000 0.457 116 V N 2.696 122.707 119.914 0.161 0.000 2.628 116 V HA 0.386 4.507 4.120 0.001 0.000 0.306 116 V C -0.972 175.178 176.094 0.093 0.000 1.045 116 V CA -0.631 61.743 62.300 0.123 0.000 0.905 116 V CB 1.899 33.778 31.823 0.093 0.000 0.997 116 V HN 0.747 nan 8.190 nan 0.000 0.436 117 D N 3.241 123.691 120.400 0.082 0.000 2.686 117 D HA 0.594 5.235 4.640 0.001 0.000 0.249 117 D C 0.231 176.563 176.300 0.054 0.000 1.260 117 D CA 0.251 54.289 54.000 0.064 0.000 0.910 117 D CB 1.609 42.448 40.800 0.064 0.000 1.323 117 D HN 1.056 nan 8.370 nan 0.000 0.561 118 A N 2.927 125.774 122.820 0.045 0.000 2.745 118 A HA 0.117 4.438 4.320 0.001 0.000 0.296 118 A C 1.488 179.095 177.584 0.037 0.000 1.500 118 A CA 1.849 53.908 52.037 0.037 0.000 0.766 118 A CB -2.041 16.980 19.000 0.034 0.000 1.030 118 A HN 1.853 nan 8.150 nan 0.000 0.489 119 G N -2.363 106.461 108.800 0.040 0.000 2.176 119 G HA2 -0.205 3.756 3.960 0.001 0.000 0.253 119 G HA3 -0.205 3.756 3.960 0.001 0.000 0.253 119 G C 0.001 174.923 174.900 0.038 0.000 0.979 119 G CA 0.934 46.055 45.100 0.035 0.000 0.641 119 G HN 1.154 nan 8.290 nan 0.000 0.530 120 K N 0.041 120.471 120.400 0.051 0.000 2.318 120 K HA 0.620 4.941 4.320 0.001 0.000 0.249 120 K C 0.254 176.908 176.600 0.090 0.000 0.942 120 K CA -1.006 55.318 56.287 0.061 0.000 0.808 120 K CB 2.005 34.542 32.500 0.062 0.000 1.189 120 K HN 0.207 nan 8.250 nan 0.000 0.428 121 I N 2.443 123.078 120.570 0.108 0.000 2.452 121 I HA -0.048 4.123 4.170 0.001 0.000 0.287 121 I C 1.464 177.700 176.117 0.197 0.000 1.079 121 I CA -0.081 61.325 61.300 0.176 0.000 1.387 121 I CB 0.565 38.697 38.000 0.220 0.000 1.404 121 I HN 0.404 nan 8.210 nan 0.000 0.522 122 V N 1.848 121.890 119.914 0.214 0.000 3.604 122 V HA 0.295 4.416 4.120 0.001 0.000 0.277 122 V C 0.045 176.292 176.094 0.255 0.000 1.399 122 V CA 0.082 62.502 62.300 0.199 0.000 1.034 122 V CB -0.520 31.393 31.823 0.150 0.000 0.824 122 V HN 0.846 nan 8.190 nan 0.000 0.439 123 H N -0.110 119.054 119.070 0.157 0.000 2.954 123 H HA 0.658 5.215 4.556 0.001 0.000 0.361 123 H C -1.982 173.369 175.328 0.038 0.000 1.122 123 H CA -0.862 55.240 56.048 0.090 0.000 1.217 123 H CB 2.256 32.047 29.762 0.048 0.000 1.776 123 H HN 0.231 nan 8.280 nan 0.000 0.533 124 F N 3.554 122.952 119.950 -0.921 0.000 2.581 124 F HA 0.489 5.017 4.527 0.001 0.000 0.311 124 F C -1.700 173.311 175.800 -1.315 0.000 1.113 124 F CA -0.416 56.791 58.000 -1.322 0.000 0.935 124 F CB 1.972 39.846 39.000 -1.877 0.000 1.232 124 F HN 0.691 nan 8.300 nan 0.000 0.445 125 E N 4.768 123.873 120.200 -1.825 0.000 2.290 125 E HA 0.215 4.566 4.350 0.001 0.000 0.274 125 E C -1.883 173.830 176.600 -1.477 0.000 0.889 125 E CA -0.741 54.848 56.400 -1.352 0.000 0.760 125 E CB 1.965 31.247 29.700 -0.696 0.000 1.206 125 E HN 0.795 nan 8.360 nan 0.000 0.419 126 Q N 4.114 123.194 119.800 -1.199 0.000 2.241 126 Q HA 0.360 4.701 4.340 0.001 0.000 0.254 126 Q C -1.544 174.018 176.000 -0.731 0.000 0.917 126 Q CA -0.520 54.870 55.803 -0.688 0.000 0.919 126 Q CB 0.669 29.195 28.738 -0.352 0.000 1.237 126 Q HN 0.436 nan 8.270 nan 0.000 0.434 127 F N 2.097 121.941 119.950 -0.178 0.000 2.610 127 F HA 0.380 4.907 4.527 0.001 0.000 0.355 127 F C 0.137 175.904 175.800 -0.055 0.000 1.140 127 F CA -0.489 57.448 58.000 -0.106 0.000 1.037 127 F CB 2.153 41.087 39.000 -0.110 0.000 1.287 127 F HN 0.403 nan 8.300 nan 0.000 0.457 128 T N 0.412 115.044 114.554 0.129 0.000 2.838 128 T HA 0.231 4.582 4.350 0.001 0.000 0.292 128 T C -1.331 173.472 174.700 0.172 0.000 1.113 128 T CA -0.559 61.642 62.100 0.169 0.000 1.008 128 T CB 1.676 70.718 68.868 0.290 0.000 1.259 128 T HN 0.406 nan 8.240 nan 0.000 0.520 129 D N 1.631 122.146 120.400 0.192 0.000 2.551 129 D HA 0.147 4.788 4.640 0.001 0.000 0.223 129 D C 1.671 178.051 176.300 0.134 0.000 1.144 129 D CA 0.071 54.160 54.000 0.148 0.000 1.025 129 D CB 0.418 41.308 40.800 0.150 0.000 1.085 129 D HN 0.680 nan 8.370 nan 0.000 0.506 130 T N 0.060 114.692 114.554 0.131 0.000 2.881 130 T HA -0.220 4.131 4.350 0.001 0.000 0.270 130 T C 1.931 176.653 174.700 0.035 0.000 1.068 130 T CA 0.329 62.496 62.100 0.113 0.000 1.131 130 T CB -0.019 68.921 68.868 0.121 0.000 0.871 130 T HN 0.267 nan 8.240 nan 0.000 0.479 131 L N 0.398 121.645 121.223 0.040 0.000 2.017 131 L HA 0.137 4.478 4.340 0.001 0.000 0.208 131 L C 2.196 179.073 176.870 0.011 0.000 1.073 131 L CA 1.458 56.310 54.840 0.021 0.000 0.745 131 L CB -0.978 41.101 42.059 0.033 0.000 0.894 131 L HN 0.166 nan 8.230 nan 0.000 0.432 132 L N -1.254 119.990 121.223 0.035 0.000 2.046 132 L HA -0.179 4.162 4.340 0.001 0.000 0.208 132 L C 2.487 179.318 176.870 -0.066 0.000 1.077 132 L CA 1.391 56.263 54.840 0.053 0.000 0.747 132 L CB -1.044 41.101 42.059 0.144 0.000 0.896 132 L HN 0.097 nan 8.230 nan 0.000 0.432 133 V N -0.495 119.275 119.914 -0.240 0.000 2.295 133 V HA -0.284 3.837 4.120 0.001 0.000 0.246 133 V C 2.685 178.652 176.094 -0.211 0.000 1.049 133 V CA 1.584 63.566 62.300 -0.530 0.000 1.024 133 V CB -1.186 30.340 31.823 -0.495 0.000 0.648 133 V HN 0.496 nan 8.190 nan 0.000 0.447 134 A N -0.911 121.825 122.820 -0.140 0.000 1.940 134 A HA -0.309 4.012 4.320 0.001 0.000 0.219 134 A C 2.180 179.708 177.584 -0.094 0.000 1.176 134 A CA 2.027 53.992 52.037 -0.121 0.000 0.631 134 A CB -0.508 18.446 19.000 -0.076 0.000 0.814 134 A HN 0.628 nan 8.150 nan 0.000 0.446 135 Q N -0.274 119.502 119.800 -0.041 0.000 2.124 135 Q HA 0.011 4.352 4.340 0.001 0.000 0.202 135 Q C 1.480 177.489 176.000 0.015 0.000 0.977 135 Q CA 0.679 56.482 55.803 0.001 0.000 0.850 135 Q CB -0.481 28.281 28.738 0.040 0.000 0.901 135 Q HN 0.720 nan 8.270 nan 0.000 0.429 139 P HA 0.000 nan 4.420 nan 0.000 0.216 139 P CA 0.000 63.112 63.100 0.020 0.000 0.800 139 P CB 0.000 31.708 31.700 0.013 0.000 0.726