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 2obx_1_C DATA FIRST_RESID 10 DATA SEQUENCE ETVRIAVVRA RWHADIVDQC VSAFEAEMAD IGGDRFAVDV FDVPGAYEIP DATA SEQUENCE LHARTLAETG RYGAVLGTAF VVNGGIYRHE FVASAVIDGM MNVQLSTGVP DATA SEQUENCE VLSAVLTPHN YHDSAEHHRF FFEHFTVKGK EAARACVEIL AAREKIA 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.535 176.600 -0.108 0.000 1.382 10 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 10 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 11 T N 1.081 115.577 114.554 -0.098 0.000 2.934 11 T HA 0.334 4.689 4.350 0.008 0.000 0.306 11 T C 0.633 175.266 174.700 -0.113 0.000 1.042 11 T CA 0.236 62.264 62.100 -0.120 0.000 1.145 11 T CB 0.794 69.627 68.868 -0.058 0.000 0.982 11 T HN 0.581 nan 8.240 nan 0.000 0.544 12 V N 5.441 125.250 119.914 -0.175 0.000 2.370 12 V HA 0.342 4.467 4.120 0.008 0.000 0.283 12 V C 0.558 176.737 176.094 0.143 0.000 1.023 12 V CA -0.684 61.585 62.300 -0.051 0.000 0.857 12 V CB 1.173 32.920 31.823 -0.127 0.000 0.985 12 V HN 0.706 nan 8.190 nan 0.000 0.443 13 R N 4.171 124.782 120.500 0.186 0.000 2.297 13 R HA 0.594 4.938 4.340 0.008 0.000 0.308 13 R C -1.189 175.396 176.300 0.474 0.000 1.029 13 R CA -0.672 55.625 56.100 0.328 0.000 0.929 13 R CB 1.479 31.962 30.300 0.306 0.000 1.046 13 R HN 0.480 nan 8.270 nan 0.000 0.461 14 I N 1.899 122.723 120.570 0.422 0.000 2.404 14 I HA 0.292 4.467 4.170 0.008 0.000 0.293 14 I C -0.083 176.154 176.117 0.200 0.000 0.992 14 I CA -0.210 61.288 61.300 0.330 0.000 1.149 14 I CB 1.990 40.184 38.000 0.325 0.000 1.315 14 I HN 0.612 nan 8.210 nan 0.000 0.446 15 A N 6.406 129.199 122.820 -0.045 0.000 2.258 15 A HA 0.711 5.036 4.320 0.008 0.000 0.316 15 A C -0.642 176.906 177.584 -0.060 0.000 1.279 15 A CA -0.537 51.362 52.037 -0.231 0.000 0.876 15 A CB 0.519 18.968 19.000 -0.917 0.000 1.170 15 A HN 0.441 nan 8.150 nan 0.000 0.520 16 V N 3.791 123.732 119.914 0.045 0.000 2.383 16 V HA 0.272 4.397 4.120 0.008 0.000 0.275 16 V C -0.150 176.002 176.094 0.096 0.000 1.036 16 V CA -0.274 62.007 62.300 -0.032 0.000 0.889 16 V CB 1.393 33.164 31.823 -0.086 0.000 0.985 16 V HN 0.582 nan 8.190 nan 0.000 0.459 17 V N 7.282 127.213 119.914 0.029 0.000 2.293 17 V HA 0.439 4.564 4.120 0.008 0.000 0.275 17 V C 0.280 176.391 176.094 0.029 0.000 1.021 17 V CA -0.685 61.663 62.300 0.079 0.000 0.815 17 V CB 1.095 32.946 31.823 0.045 0.000 1.025 17 V HN 0.972 nan 8.190 nan 0.000 0.448 18 R N 4.061 124.589 120.500 0.047 0.000 2.460 18 R HA 0.889 5.234 4.340 0.008 0.000 0.303 18 R C -0.005 176.333 176.300 0.063 0.000 0.968 18 R CA -0.447 55.681 56.100 0.046 0.000 0.889 18 R CB 1.726 32.055 30.300 0.048 0.000 1.123 18 R HN 0.536 nan 8.270 nan 0.000 0.455 19 A N 2.223 125.096 122.820 0.088 0.000 2.310 19 A HA 0.288 4.613 4.320 0.008 0.000 0.260 19 A C 0.401 178.078 177.584 0.154 0.000 1.112 19 A CA -0.629 51.479 52.037 0.119 0.000 0.804 19 A CB 0.382 19.467 19.000 0.141 0.000 1.081 19 A HN 0.840 nan 8.150 nan 0.000 0.499 20 R N -1.434 119.190 120.500 0.208 0.000 2.476 20 R HA 0.051 4.396 4.340 0.008 0.000 0.276 20 R C -1.040 175.390 176.300 0.217 0.000 0.941 20 R CA -0.194 56.012 56.100 0.176 0.000 1.088 20 R CB -0.024 30.347 30.300 0.117 0.000 1.216 20 R HN 0.720 nan 8.270 nan 0.000 0.533 21 W N 2.718 124.042 121.300 0.040 0.000 2.216 21 W HA 0.143 4.805 4.660 0.004 0.000 0.326 21 W C 0.942 177.509 176.519 0.080 0.000 1.319 21 W CA 0.651 57.991 57.345 -0.009 0.000 1.213 21 W CB 0.200 29.682 29.460 0.037 0.000 1.171 21 W HN 0.284 nan 8.180 nan 0.000 0.557 22 H N 0.992 120.193 119.070 0.218 0.000 2.861 22 H HA -0.264 4.297 4.556 0.010 0.000 0.289 22 H C 1.588 176.956 175.328 0.067 0.000 1.176 22 H CA 0.886 57.025 56.048 0.151 0.000 1.146 22 H CB -1.614 28.286 29.762 0.231 0.000 1.330 22 H HN 0.623 nan 8.280 nan 0.000 0.379 23 A N 0.512 123.423 122.820 0.152 0.000 2.009 23 A HA -0.318 4.006 4.320 0.008 0.000 0.222 23 A C 2.331 179.974 177.584 0.099 0.000 1.175 23 A CA 2.343 54.447 52.037 0.111 0.000 0.651 23 A CB -0.271 18.780 19.000 0.084 0.000 0.815 23 A HN 0.531 nan 8.150 nan 0.000 0.459 24 D N 0.030 120.510 120.400 0.134 0.000 2.137 24 D HA -0.187 4.457 4.640 0.008 0.000 0.189 24 D C 1.769 178.175 176.300 0.178 0.000 0.998 24 D CA 1.997 56.125 54.000 0.212 0.000 0.839 24 D CB -0.346 40.634 40.800 0.299 0.000 0.962 24 D HN 0.506 nan 8.370 nan 0.000 0.446 25 I N -0.125 120.424 120.570 -0.036 0.000 2.252 25 I HA -0.226 3.949 4.170 0.008 0.000 0.245 25 I C 2.620 178.469 176.117 -0.448 0.000 1.102 25 I CA 0.423 61.487 61.300 -0.393 0.000 1.385 25 I CB -0.143 37.282 38.000 -0.960 0.000 1.064 25 I HN -0.042 nan 8.210 nan 0.000 0.414 26 V N 0.839 120.589 119.914 -0.274 0.000 2.287 26 V HA -0.331 3.794 4.120 0.008 0.000 0.248 26 V C 1.969 178.113 176.094 0.084 0.000 1.053 26 V CA 2.093 64.406 62.300 0.020 0.000 1.027 26 V CB -0.709 31.178 31.823 0.107 0.000 0.646 26 V HN 0.416 nan 8.190 nan 0.000 0.447 27 D N -0.713 119.711 120.400 0.040 0.000 2.311 27 D HA -0.143 4.502 4.640 0.008 0.000 0.212 27 D C 2.314 178.617 176.300 0.004 0.000 0.972 27 D CA 0.719 54.744 54.000 0.042 0.000 0.887 27 D CB -0.160 40.676 40.800 0.061 0.000 0.915 27 D HN 0.415 nan 8.370 nan 0.000 0.497 28 Q N -0.165 119.591 119.800 -0.072 0.000 2.083 28 Q HA -0.082 4.263 4.340 0.008 0.000 0.198 28 Q C 2.431 178.408 176.000 -0.038 0.000 0.969 28 Q CA 0.517 56.215 55.803 -0.175 0.000 0.838 28 Q CB -0.963 27.489 28.738 -0.478 0.000 0.900 28 Q HN 0.411 nan 8.270 nan 0.000 0.436 29 C N 0.021 119.374 119.300 0.088 0.000 2.446 29 C HA -0.043 4.422 4.460 0.008 0.000 0.277 29 C C 2.698 177.730 174.990 0.070 0.000 1.275 29 C CA 0.619 59.679 59.018 0.070 0.000 1.727 29 C CB -0.863 26.921 27.740 0.074 0.000 2.010 29 C HN 0.279 nan 8.230 nan 0.000 0.486 30 V N 2.321 122.276 119.914 0.068 0.000 2.343 30 V HA -0.162 3.963 4.120 0.008 0.000 0.247 30 V C 2.911 179.078 176.094 0.122 0.000 1.051 30 V CA 2.539 64.886 62.300 0.079 0.000 1.036 30 V CB -1.021 30.832 31.823 0.050 0.000 0.654 30 V HN 0.835 nan 8.190 nan 0.000 0.451 31 S N 0.984 116.724 115.700 0.066 0.000 2.387 31 S HA -0.068 4.407 4.470 0.008 0.000 0.226 31 S C 2.089 176.712 174.600 0.038 0.000 1.026 31 S CA 1.165 59.394 58.200 0.047 0.000 0.972 31 S CB -0.440 62.770 63.200 0.016 0.000 0.814 31 S HN 0.549 nan 8.310 nan 0.000 0.477 32 A N 1.198 124.035 122.820 0.029 0.000 1.898 32 A HA 0.117 4.442 4.320 0.008 0.000 0.216 32 A C 1.944 179.543 177.584 0.024 0.000 1.181 32 A CA 1.255 53.293 52.037 0.002 0.000 0.620 32 A CB -1.090 17.895 19.000 -0.025 0.000 0.819 32 A HN 0.566 nan 8.150 nan 0.000 0.442 33 F N 1.071 120.985 119.950 -0.061 0.000 2.095 33 F HA -0.181 4.351 4.527 0.009 0.000 0.298 33 F C 2.213 177.983 175.800 -0.050 0.000 1.104 33 F CA 2.279 60.242 58.000 -0.061 0.000 1.232 33 F CB -0.235 38.733 39.000 -0.054 0.000 0.987 33 F HN 0.357 nan 8.300 nan 0.000 0.475 34 E N 0.178 120.411 120.200 0.053 0.000 2.077 34 E HA -0.195 4.160 4.350 0.008 0.000 0.193 34 E C 2.391 178.927 176.600 -0.107 0.000 0.989 34 E CA 0.919 57.297 56.400 -0.036 0.000 0.800 34 E CB -0.446 29.294 29.700 0.065 0.000 0.746 34 E HN 0.515 nan 8.360 nan 0.000 0.452 35 A N 1.812 124.589 122.820 -0.073 0.000 1.841 35 A HA -0.235 4.090 4.320 0.008 0.000 0.216 35 A C 2.108 179.622 177.584 -0.116 0.000 1.199 35 A CA 1.383 53.377 52.037 -0.073 0.000 0.621 35 A CB -0.470 18.500 19.000 -0.050 0.000 0.835 35 A HN 0.076 nan 8.150 nan 0.000 0.445 36 E N -1.022 119.086 120.200 -0.153 0.000 2.085 36 E HA -0.217 4.138 4.350 0.008 0.000 0.194 36 E C 1.902 178.355 176.600 -0.245 0.000 0.994 36 E CA 1.540 57.832 56.400 -0.180 0.000 0.801 36 E CB -0.363 29.223 29.700 -0.191 0.000 0.743 36 E HN 0.507 nan 8.360 nan 0.000 0.453 37 M N -0.020 119.352 119.600 -0.379 0.000 2.279 37 M HA -0.098 4.387 4.480 0.008 0.000 0.264 37 M C 1.808 177.983 176.300 -0.207 0.000 1.062 37 M CA 1.434 56.472 55.300 -0.436 0.000 1.099 37 M CB -0.188 32.015 32.600 -0.662 0.000 1.394 37 M HN 0.077 nan 8.290 nan 0.000 0.426 38 A N -1.488 121.254 122.820 -0.131 0.000 2.095 38 A HA -0.015 4.310 4.320 0.008 0.000 0.212 38 A C 1.912 179.475 177.584 -0.035 0.000 1.162 38 A CA 1.073 53.083 52.037 -0.045 0.000 0.753 38 A CB -0.544 18.439 19.000 -0.030 0.000 0.840 38 A HN 0.502 nan 8.150 nan 0.000 0.468 39 D N 1.044 121.406 120.400 -0.064 0.000 2.091 39 D HA -0.104 4.541 4.640 0.008 0.000 0.199 39 D C 1.631 177.909 176.300 -0.037 0.000 0.980 39 D CA 1.670 55.641 54.000 -0.048 0.000 0.831 39 D CB -0.122 40.641 40.800 -0.062 0.000 0.987 39 D HN 0.558 nan 8.370 nan 0.000 0.460 40 I N -2.823 117.711 120.570 -0.060 0.000 3.810 40 I HA 0.426 4.601 4.170 0.008 0.000 0.322 40 I C 1.316 177.436 176.117 0.005 0.000 1.288 40 I CA 0.031 61.307 61.300 -0.040 0.000 1.143 40 I CB 0.572 38.528 38.000 -0.075 0.000 1.012 40 I HN -0.030 nan 8.210 nan 0.000 0.423 41 G N 0.886 109.710 108.800 0.041 0.000 2.482 41 G HA2 0.417 4.382 3.960 0.008 0.000 0.184 41 G HA3 0.417 4.382 3.960 0.008 0.000 0.184 41 G C 0.830 175.822 174.900 0.153 0.000 1.331 41 G CA 0.240 45.462 45.100 0.203 0.000 0.668 41 G HN 0.607 nan 8.290 nan 0.000 0.631 42 G N -0.051 108.816 108.800 0.111 0.000 2.880 42 G HA2 0.283 4.248 3.960 0.008 0.000 0.220 42 G HA3 0.283 4.248 3.960 0.008 0.000 0.220 42 G C 0.606 175.537 174.900 0.052 0.000 0.486 42 G CA 1.418 46.556 45.100 0.064 0.000 0.914 42 G HN 2.095 nan 8.290 nan 0.000 0.427 43 D N -1.167 119.256 120.400 0.038 0.000 3.006 43 D HA -0.016 4.629 4.640 0.008 0.000 0.208 43 D C 2.025 178.300 176.300 -0.041 0.000 1.116 43 D CA 3.279 57.282 54.000 0.004 0.000 0.998 43 D CB -1.715 39.082 40.800 -0.004 0.000 1.124 43 D HN 2.313 nan 8.370 nan 0.000 0.413 44 R N -1.543 118.927 120.500 -0.051 0.000 2.221 44 R HA 0.669 5.014 4.340 0.008 0.000 0.195 44 R C 0.868 176.833 176.300 -0.559 0.000 0.956 44 R CA 1.303 57.230 56.100 -0.289 0.000 1.064 44 R CB 0.291 30.421 30.300 -0.284 0.000 1.049 44 R HN 0.804 nan 8.270 nan 0.000 0.534 45 F N -0.916 119.038 119.950 0.007 0.000 2.579 45 F HA 0.800 5.332 4.527 0.008 0.000 0.324 45 F C 0.290 176.109 175.800 0.032 0.000 1.058 45 F CA -1.599 56.415 58.000 0.024 0.000 0.944 45 F CB 2.518 41.525 39.000 0.012 0.000 1.245 45 F HN 0.217 nan 8.300 nan 0.000 0.477 46 A N 0.899 123.870 122.820 0.251 0.000 2.414 46 A HA 0.841 5.166 4.320 0.008 0.000 0.306 46 A C -1.779 175.937 177.584 0.219 0.000 1.054 46 A CA -0.734 51.411 52.037 0.180 0.000 0.724 46 A CB 1.529 20.611 19.000 0.137 0.000 1.267 46 A HN 0.512 nan 8.150 nan 0.000 0.418 47 V N 2.389 122.406 119.914 0.172 0.000 2.448 47 V HA 0.437 4.562 4.120 0.008 0.000 0.295 47 V C -1.032 175.138 176.094 0.128 0.000 1.025 47 V CA -0.636 61.776 62.300 0.187 0.000 0.859 47 V CB 1.743 33.678 31.823 0.187 0.000 0.988 47 V HN 0.876 nan 8.190 nan 0.000 0.431 48 D N 3.082 123.555 120.400 0.123 0.000 2.375 48 D HA 0.555 5.200 4.640 0.008 0.000 0.247 48 D C -0.699 175.493 176.300 -0.179 0.000 1.061 48 D CA -0.117 53.857 54.000 -0.043 0.000 0.834 48 D CB 2.581 43.433 40.800 0.087 0.000 1.247 48 D HN 0.255 nan 8.370 nan 0.000 0.489 49 V N 2.633 122.335 119.914 -0.353 0.000 2.547 49 V HA 0.529 4.654 4.120 0.008 0.000 0.299 49 V C -0.532 175.241 176.094 -0.535 0.000 1.040 49 V CA -0.660 61.490 62.300 -0.250 0.000 0.913 49 V CB 1.186 32.948 31.823 -0.102 0.000 0.992 49 V HN 0.336 nan 8.190 nan 0.000 0.449 50 F N 1.342 121.294 119.950 0.004 0.000 2.547 50 F HA 0.487 5.019 4.527 0.007 0.000 0.316 50 F C 0.060 175.854 175.800 -0.011 0.000 1.121 50 F CA -0.885 57.133 58.000 0.030 0.000 0.911 50 F CB 1.631 40.691 39.000 0.100 0.000 1.179 50 F HN 0.394 nan 8.300 nan 0.000 0.443 51 D N 2.488 122.962 120.400 0.123 0.000 2.256 51 D HA 0.494 5.139 4.640 0.008 0.000 0.250 51 D C -0.685 175.594 176.300 -0.034 0.000 1.093 51 D CA 0.066 54.093 54.000 0.045 0.000 0.882 51 D CB 2.416 43.238 40.800 0.037 0.000 1.185 51 D HN 0.183 nan 8.370 nan 0.000 0.437 52 V N 3.903 123.796 119.914 -0.036 0.000 2.841 52 V HA 0.160 4.285 4.120 0.008 0.000 0.310 52 V C -1.680 174.432 176.094 0.030 0.000 1.090 52 V CA -1.724 60.528 62.300 -0.080 0.000 0.930 52 V CB 2.552 34.288 31.823 -0.145 0.000 1.014 52 V HN 0.292 nan 8.190 nan 0.000 0.425 53 P HA -0.074 nan 4.420 nan 0.000 0.212 53 P C 0.466 177.920 177.300 0.257 0.000 1.174 53 P CA 1.783 64.972 63.100 0.147 0.000 0.934 53 P CB 0.174 31.952 31.700 0.130 0.000 0.791 54 G N -3.793 105.099 108.800 0.153 0.000 2.949 54 G HA2 0.491 4.456 3.960 0.008 0.000 0.285 54 G HA3 0.491 4.456 3.960 0.008 0.000 0.285 54 G C 0.545 175.448 174.900 0.004 0.000 1.395 54 G CA 0.045 45.167 45.100 0.037 0.000 0.901 54 G HN 0.148 nan 8.290 nan 0.000 0.519 55 A N -1.009 121.779 122.820 -0.054 0.000 1.940 55 A HA -0.064 4.261 4.320 0.008 0.000 0.219 55 A C 1.996 179.601 177.584 0.034 0.000 1.176 55 A CA 2.016 54.050 52.037 -0.005 0.000 0.631 55 A CB -0.835 18.152 19.000 -0.022 0.000 0.814 55 A HN 0.741 nan 8.150 nan 0.000 0.446 56 Y N 0.851 121.092 120.300 -0.100 0.000 2.315 56 Y HA -0.194 4.363 4.550 0.012 0.000 0.288 56 Y C 1.792 177.669 175.900 -0.037 0.000 1.154 56 Y CA 2.100 60.160 58.100 -0.068 0.000 1.229 56 Y CB -0.092 38.321 38.460 -0.078 0.000 0.980 56 Y HN 0.419 nan 8.280 nan 0.000 0.540 57 E N -0.584 119.650 120.200 0.056 0.000 2.489 57 E HA 0.022 4.377 4.350 0.008 0.000 0.193 57 E C 1.975 178.564 176.600 -0.019 0.000 1.057 57 E CA 0.350 56.755 56.400 0.007 0.000 0.866 57 E CB -0.198 29.517 29.700 0.025 0.000 0.916 57 E HN 0.522 nan 8.360 nan 0.000 0.500 58 I N 1.065 121.616 120.570 -0.031 0.000 2.202 58 I HA -0.158 4.017 4.170 0.008 0.000 0.242 58 I C -0.774 175.327 176.117 -0.026 0.000 1.091 58 I CA 0.943 62.233 61.300 -0.017 0.000 1.368 58 I CB -1.146 36.841 38.000 -0.021 0.000 1.058 58 I HN 0.092 nan 8.210 nan 0.000 0.410 59 P HA -0.197 nan 4.420 nan 0.000 0.215 59 P C 1.832 179.090 177.300 -0.069 0.000 1.153 59 P CA 1.213 64.260 63.100 -0.088 0.000 0.853 59 P CB 0.017 31.632 31.700 -0.142 0.000 0.788 60 L N -1.667 119.518 121.223 -0.064 0.000 2.093 60 L HA -0.118 4.227 4.340 0.008 0.000 0.208 60 L C 2.203 179.060 176.870 -0.022 0.000 1.085 60 L CA 2.021 56.836 54.840 -0.042 0.000 0.755 60 L CB -1.408 40.633 42.059 -0.029 0.000 0.904 60 L HN -0.037 nan 8.230 nan 0.000 0.435 61 H N -0.627 118.388 119.070 -0.092 0.000 2.395 61 H HA 0.074 4.636 4.556 0.009 0.000 0.299 61 H C 2.174 177.409 175.328 -0.154 0.000 1.070 61 H CA 1.417 57.395 56.048 -0.115 0.000 1.356 61 H CB -0.026 29.677 29.762 -0.099 0.000 1.401 61 H HN 0.452 nan 8.280 nan 0.000 0.524 62 A N 0.591 123.382 122.820 -0.049 0.000 1.908 62 A HA -0.217 4.108 4.320 0.008 0.000 0.218 62 A C 2.354 179.873 177.584 -0.108 0.000 1.181 62 A CA 1.831 53.811 52.037 -0.096 0.000 0.627 62 A CB -0.588 18.373 19.000 -0.064 0.000 0.818 62 A HN 0.454 nan 8.150 nan 0.000 0.445 63 R N -0.777 119.668 120.500 -0.091 0.000 2.070 63 R HA -0.125 4.220 4.340 0.008 0.000 0.232 63 R C 2.239 178.479 176.300 -0.101 0.000 1.138 63 R CA 2.305 58.357 56.100 -0.080 0.000 0.936 63 R CB -0.889 29.370 30.300 -0.068 0.000 0.839 63 R HN 0.449 nan 8.270 nan 0.000 0.429 64 T N 1.859 116.326 114.554 -0.146 0.000 2.624 64 T HA -0.204 4.151 4.350 0.008 0.000 0.268 64 T C 1.870 176.467 174.700 -0.173 0.000 1.041 64 T CA 1.845 63.842 62.100 -0.171 0.000 1.159 64 T CB -0.342 68.370 68.868 -0.261 0.000 0.863 64 T HN 0.174 nan 8.240 nan 0.000 0.434 65 L N 0.692 121.760 121.223 -0.259 0.000 1.989 65 L HA -0.185 4.160 4.340 0.008 0.000 0.211 65 L C 3.105 179.987 176.870 0.020 0.000 1.071 65 L CA 1.480 56.205 54.840 -0.192 0.000 0.749 65 L CB -0.828 40.976 42.059 -0.426 0.000 0.890 65 L HN 0.287 nan 8.230 nan 0.000 0.431 66 A N 0.126 122.938 122.820 -0.014 0.000 1.873 66 A HA -0.270 4.055 4.320 0.008 0.000 0.218 66 A C 2.027 179.627 177.584 0.027 0.000 1.193 66 A CA 2.024 54.085 52.037 0.040 0.000 0.629 66 A CB -0.710 18.290 19.000 0.000 0.000 0.826 66 A HN 0.526 nan 8.150 nan 0.000 0.447 67 E N -0.420 119.774 120.200 -0.011 0.000 2.501 67 E HA -0.126 4.229 4.350 0.008 0.000 0.203 67 E C 1.715 178.305 176.600 -0.016 0.000 1.072 67 E CA 1.143 57.533 56.400 -0.017 0.000 0.885 67 E CB -0.417 29.264 29.700 -0.031 0.000 0.813 67 E HN 0.884 nan 8.360 nan 0.000 0.556 68 T N -3.187 111.362 114.554 -0.008 0.000 3.081 68 T HA 0.148 4.502 4.350 0.008 0.000 0.255 68 T C 1.647 176.319 174.700 -0.045 0.000 1.113 68 T CA 0.431 62.517 62.100 -0.024 0.000 1.082 68 T CB 0.254 69.113 68.868 -0.015 0.000 0.939 68 T HN 0.233 nan 8.240 nan 0.000 0.506 69 G N 2.036 110.818 108.800 -0.029 0.000 2.168 69 G HA2 -0.329 3.636 3.960 0.008 0.000 0.257 69 G HA3 -0.329 3.636 3.960 0.008 0.000 0.257 69 G C 0.938 175.775 174.900 -0.104 0.000 0.997 69 G CA 0.502 45.577 45.100 -0.041 0.000 0.708 69 G HN 0.598 nan 8.290 nan 0.000 0.520 70 R N -1.357 119.006 120.500 -0.228 0.000 2.312 70 R HA 0.253 4.598 4.340 0.008 0.000 0.205 70 R C -0.014 175.922 176.300 -0.606 0.000 0.904 70 R CA 0.281 56.115 56.100 -0.442 0.000 1.052 70 R CB 0.420 30.358 30.300 -0.604 0.000 1.014 70 R HN 0.506 nan 8.270 nan 0.000 0.503 71 Y N -1.138 119.187 120.300 0.042 0.000 2.393 71 Y HA 0.329 4.884 4.550 0.009 0.000 0.341 71 Y C 1.448 177.386 175.900 0.063 0.000 0.988 71 Y CA -0.899 57.241 58.100 0.067 0.000 1.078 71 Y CB 1.827 40.327 38.460 0.067 0.000 1.203 71 Y HN -0.075 nan 8.280 nan 0.000 0.453 72 G N 1.382 110.325 108.800 0.237 0.000 2.511 72 G HA2 0.353 4.317 3.960 0.008 0.000 0.217 72 G HA3 0.353 4.317 3.960 0.008 0.000 0.217 72 G C 0.234 175.236 174.900 0.170 0.000 1.133 72 G CA 0.852 46.058 45.100 0.176 0.000 0.792 72 G HN 0.773 nan 8.290 nan 0.000 0.539 73 A N -1.801 121.138 122.820 0.199 0.000 2.564 73 A HA 0.685 5.010 4.320 0.008 0.000 0.291 73 A C -1.948 175.697 177.584 0.102 0.000 1.102 73 A CA -0.392 51.725 52.037 0.133 0.000 0.660 73 A CB 1.192 20.265 19.000 0.121 0.000 1.283 73 A HN 0.523 nan 8.150 nan 0.000 0.430 74 V N 0.241 120.175 119.914 0.032 0.000 2.808 74 V HA 0.610 4.735 4.120 0.008 0.000 0.308 74 V C -1.378 174.673 176.094 -0.071 0.000 1.099 74 V CA -0.360 61.919 62.300 -0.037 0.000 0.920 74 V CB 1.666 33.451 31.823 -0.063 0.000 1.014 74 V HN 1.035 nan 8.190 nan 0.000 0.425 75 L N 4.109 125.250 121.223 -0.136 0.000 2.318 75 L HA 0.885 5.230 4.340 0.008 0.000 0.277 75 L C 0.345 177.104 176.870 -0.185 0.000 1.008 75 L CA 0.201 54.905 54.840 -0.227 0.000 0.846 75 L CB 1.139 42.883 42.059 -0.526 0.000 1.220 75 L HN 0.738 nan 8.230 nan 0.000 0.423 76 G N 2.453 111.176 108.800 -0.128 0.000 2.329 76 G HA2 0.495 4.460 3.960 0.008 0.000 0.309 76 G HA3 0.495 4.460 3.960 0.008 0.000 0.309 76 G C -0.722 174.129 174.900 -0.081 0.000 1.110 76 G CA -0.242 44.809 45.100 -0.082 0.000 0.923 76 G HN 0.592 nan 8.290 nan 0.000 0.430 77 T N 0.182 114.702 114.554 -0.055 0.000 2.861 77 T HA 0.783 5.138 4.350 0.008 0.000 0.287 77 T C -0.331 174.417 174.700 0.081 0.000 1.003 77 T CA 0.141 62.230 62.100 -0.018 0.000 0.977 77 T CB 1.328 70.158 68.868 -0.063 0.000 0.996 77 T HN 1.439 nan 8.240 nan 0.000 0.448 78 A N 3.801 126.714 122.820 0.155 0.000 2.586 78 A HA 0.720 5.045 4.320 0.008 0.000 0.290 78 A C -1.991 175.823 177.584 0.384 0.000 1.086 78 A CA -0.803 51.373 52.037 0.232 0.000 0.665 78 A CB 0.996 20.077 19.000 0.136 0.000 1.279 78 A HN 0.858 nan 8.150 nan 0.000 0.423 79 F N 1.322 121.350 119.950 0.130 0.000 2.426 79 F HA 0.606 5.138 4.527 0.008 0.000 0.348 79 F C -0.793 174.999 175.800 -0.014 0.000 1.124 79 F CA -0.720 57.287 58.000 0.012 0.000 1.008 79 F CB 1.646 40.485 39.000 -0.270 0.000 1.139 79 F HN 0.327 nan 8.300 nan 0.000 0.452 80 V N 7.644 127.447 119.914 -0.186 0.000 2.340 80 V HA 0.262 4.387 4.120 0.008 0.000 0.277 80 V C -0.516 175.388 176.094 -0.315 0.000 1.017 80 V CA -0.652 61.534 62.300 -0.190 0.000 0.820 80 V CB 1.181 32.962 31.823 -0.069 0.000 1.028 80 V HN 0.578 nan 8.190 nan 0.000 0.436 81 V N 1.989 121.636 119.914 -0.444 0.000 2.769 81 V HA 0.681 4.806 4.120 0.008 0.000 0.312 81 V C 0.028 175.802 176.094 -0.533 0.000 1.058 81 V CA -0.858 61.117 62.300 -0.542 0.000 0.952 81 V CB 2.114 33.528 31.823 -0.682 0.000 1.019 81 V HN 0.695 nan 8.190 nan 0.000 0.445 82 N N 3.050 121.214 118.700 -0.895 0.000 2.402 82 N HA 0.319 5.064 4.740 0.008 0.000 0.259 82 N C 1.020 176.350 175.510 -0.300 0.000 1.167 82 N CA 0.526 53.094 53.050 -0.803 0.000 0.949 82 N CB 0.972 39.005 38.487 -0.757 0.000 1.212 82 N HN 1.038 nan 8.380 nan 0.000 0.493 83 G N 1.742 110.458 108.800 -0.140 0.000 2.848 83 G HA2 0.209 4.174 3.960 0.008 0.000 0.208 83 G HA3 0.209 4.174 3.960 0.008 0.000 0.208 83 G C 1.024 175.849 174.900 -0.124 0.000 1.152 83 G CA 0.150 45.215 45.100 -0.058 0.000 0.789 83 G HN 1.019 nan 8.290 nan 0.000 0.531 84 G N -0.365 108.347 108.800 -0.147 0.000 2.225 84 G HA2 -0.321 3.644 3.960 0.008 0.000 0.254 84 G HA3 -0.321 3.644 3.960 0.008 0.000 0.254 84 G C 1.134 175.942 174.900 -0.154 0.000 0.988 84 G CA 0.596 45.602 45.100 -0.157 0.000 0.625 84 G HN 0.448 nan 8.290 nan 0.000 0.527 85 I N -1.306 119.149 120.570 -0.192 0.000 3.132 85 I HA 0.317 4.492 4.170 0.008 0.000 0.255 85 I C 1.162 177.049 176.117 -0.384 0.000 1.118 85 I CA 0.055 61.131 61.300 -0.373 0.000 1.463 85 I CB 0.103 37.736 38.000 -0.613 0.000 1.356 85 I HN 0.134 nan 8.210 nan 0.000 0.463 86 Y N 0.700 121.020 120.300 0.033 0.000 2.534 86 Y HA 0.497 5.046 4.550 -0.002 0.000 0.329 86 Y C 0.197 176.146 175.900 0.082 0.000 1.154 86 Y CA -0.999 57.136 58.100 0.057 0.000 1.192 86 Y CB 0.686 39.179 38.460 0.055 0.000 1.275 86 Y HN -0.168 nan 8.280 nan 0.000 0.491 87 R N 1.465 122.148 120.500 0.304 0.000 2.357 87 R HA 0.114 4.459 4.340 0.008 0.000 0.296 87 R C 0.276 176.708 176.300 0.220 0.000 1.052 87 R CA -0.449 55.797 56.100 0.243 0.000 0.988 87 R CB 0.431 30.869 30.300 0.230 0.000 1.025 87 R HN 0.795 nan 8.270 nan 0.000 0.469 88 H N 1.154 120.194 119.070 -0.050 0.000 2.586 88 H HA 0.130 4.691 4.556 0.007 0.000 0.273 88 H C 0.186 175.413 175.328 -0.169 0.000 0.997 88 H CA 0.023 56.017 56.048 -0.091 0.000 1.177 88 H CB 0.383 30.081 29.762 -0.106 0.000 1.471 88 H HN 0.556 nan 8.280 nan 0.000 0.538 89 E N 1.056 120.822 120.200 -0.723 0.000 2.072 89 E HA -0.037 4.318 4.350 0.008 0.000 0.191 89 E C 1.498 177.791 176.600 -0.511 0.000 0.985 89 E CA 1.392 57.347 56.400 -0.742 0.000 0.801 89 E CB -0.525 28.701 29.700 -0.790 0.000 0.750 89 E HN 0.412 nan 8.360 nan 0.000 0.452 90 F N 0.233 120.117 119.950 -0.111 0.000 2.126 90 F HA -0.201 4.330 4.527 0.007 0.000 0.299 90 F C 2.231 178.012 175.800 -0.032 0.000 1.096 90 F CA 0.644 58.608 58.000 -0.060 0.000 1.255 90 F CB -0.601 38.369 39.000 -0.050 0.000 0.997 90 F HN -0.098 nan 8.300 nan 0.000 0.479 91 V N -0.099 119.870 119.914 0.090 0.000 2.379 91 V HA -0.223 3.902 4.120 0.008 0.000 0.245 91 V C 2.541 178.668 176.094 0.056 0.000 1.044 91 V CA 1.528 63.884 62.300 0.092 0.000 1.036 91 V CB -1.119 30.698 31.823 -0.011 0.000 0.664 91 V HN 0.360 nan 8.190 nan 0.000 0.453 92 A N -0.461 122.328 122.820 -0.053 0.000 1.851 92 A HA -0.273 4.052 4.320 0.008 0.000 0.216 92 A C 2.563 180.117 177.584 -0.051 0.000 1.195 92 A CA 2.418 54.411 52.037 -0.074 0.000 0.622 92 A CB -1.127 17.777 19.000 -0.160 0.000 0.831 92 A HN 0.463 nan 8.150 nan 0.000 0.444 93 S N -0.408 115.249 115.700 -0.070 0.000 2.372 93 S HA -0.184 4.291 4.470 0.008 0.000 0.227 93 S C 2.095 176.696 174.600 0.001 0.000 1.044 93 S CA 2.026 60.202 58.200 -0.040 0.000 1.050 93 S CB -0.531 62.646 63.200 -0.038 0.000 0.901 93 S HN 0.950 nan 8.310 nan 0.000 0.447 94 A N -0.036 122.813 122.820 0.049 0.000 2.066 94 A HA 0.108 4.433 4.320 0.008 0.000 0.218 94 A C 2.180 179.752 177.584 -0.021 0.000 1.157 94 A CA 1.352 53.420 52.037 0.052 0.000 0.670 94 A CB -0.425 18.681 19.000 0.176 0.000 0.804 94 A HN 0.470 nan 8.150 nan 0.000 0.453 95 V N -0.700 119.208 119.914 -0.010 0.000 2.426 95 V HA -0.105 4.020 4.120 0.008 0.000 0.242 95 V C 2.239 178.304 176.094 -0.048 0.000 1.036 95 V CA 1.373 63.644 62.300 -0.049 0.000 1.044 95 V CB -0.533 31.279 31.823 -0.019 0.000 0.688 95 V HN 0.448 nan 8.190 nan 0.000 0.462 96 I N 0.769 121.317 120.570 -0.037 0.000 2.286 96 I HA -0.204 3.971 4.170 0.008 0.000 0.248 96 I C 2.063 178.159 176.117 -0.036 0.000 1.115 96 I CA 1.570 62.848 61.300 -0.037 0.000 1.392 96 I CB -0.550 37.427 38.000 -0.038 0.000 1.065 96 I HN 0.302 nan 8.210 nan 0.000 0.418 97 D N -0.032 120.348 120.400 -0.033 0.000 2.123 97 D HA -0.068 4.577 4.640 0.008 0.000 0.200 97 D C 2.326 178.602 176.300 -0.040 0.000 0.976 97 D CA 1.445 55.428 54.000 -0.030 0.000 0.831 97 D CB -0.711 40.077 40.800 -0.020 0.000 0.974 97 D HN 0.365 nan 8.370 nan 0.000 0.469 98 G N 0.745 109.511 108.800 -0.056 0.000 2.442 98 G HA2 -0.257 3.708 3.960 0.008 0.000 0.219 98 G HA3 -0.257 3.708 3.960 0.008 0.000 0.219 98 G C 1.647 176.508 174.900 -0.065 0.000 1.141 98 G CA 0.574 45.629 45.100 -0.075 0.000 0.763 98 G HN 0.200 nan 8.290 nan 0.000 0.554 99 M N -0.717 118.848 119.600 -0.059 0.000 2.175 99 M HA 0.035 4.520 4.480 0.008 0.000 0.264 99 M C 2.538 178.815 176.300 -0.039 0.000 1.063 99 M CA 1.230 56.500 55.300 -0.050 0.000 1.119 99 M CB -0.242 32.330 32.600 -0.048 0.000 1.377 99 M HN 0.298 nan 8.290 nan 0.000 0.415 100 M N 1.121 120.700 119.600 -0.035 0.000 2.117 100 M HA -0.183 4.302 4.480 0.008 0.000 0.262 100 M C 1.781 178.066 176.300 -0.025 0.000 1.065 100 M CA 1.722 57.006 55.300 -0.026 0.000 1.114 100 M CB -0.804 31.782 32.600 -0.023 0.000 1.361 100 M HN 0.206 nan 8.290 nan 0.000 0.408 101 N N 0.002 118.684 118.700 -0.031 0.000 2.084 101 N HA -0.130 4.615 4.740 0.008 0.000 0.190 101 N C 1.549 177.041 175.510 -0.030 0.000 1.030 101 N CA 2.048 55.081 53.050 -0.030 0.000 0.849 101 N CB -0.273 38.192 38.487 -0.036 0.000 1.012 101 N HN 0.328 nan 8.380 nan 0.000 0.423 102 V N 2.318 122.210 119.914 -0.036 0.000 2.287 102 V HA -0.275 3.850 4.120 0.008 0.000 0.248 102 V C 2.714 178.792 176.094 -0.025 0.000 1.053 102 V CA 2.337 64.616 62.300 -0.036 0.000 1.027 102 V CB -0.929 30.867 31.823 -0.044 0.000 0.646 102 V HN 0.564 nan 8.190 nan 0.000 0.447 103 Q N -0.012 119.774 119.800 -0.022 0.000 2.167 103 Q HA -0.134 4.210 4.340 0.008 0.000 0.202 103 Q C 2.180 178.175 176.000 -0.009 0.000 0.970 103 Q CA 1.727 57.522 55.803 -0.013 0.000 0.855 103 Q CB -0.464 28.267 28.738 -0.010 0.000 0.911 103 Q HN 0.547 nan 8.270 nan 0.000 0.438 104 L N 1.686 122.902 121.223 -0.012 0.000 2.056 104 L HA -0.130 4.215 4.340 0.008 0.000 0.207 104 L C 2.855 179.719 176.870 -0.009 0.000 1.078 104 L CA 1.472 56.306 54.840 -0.009 0.000 0.749 104 L CB -0.505 41.548 42.059 -0.011 0.000 0.901 104 L HN 0.421 nan 8.230 nan 0.000 0.433 105 S N -1.499 114.194 115.700 -0.013 0.000 2.414 105 S HA -0.128 4.347 4.470 0.008 0.000 0.227 105 S C 1.917 176.510 174.600 -0.011 0.000 1.022 105 S CA 1.139 59.331 58.200 -0.013 0.000 0.958 105 S CB -0.555 62.635 63.200 -0.017 0.000 0.797 105 S HN 0.547 nan 8.310 nan 0.000 0.493 106 T N -3.257 111.290 114.554 -0.011 0.000 3.037 106 T HA 0.481 4.836 4.350 0.008 0.000 0.252 106 T C 1.786 176.486 174.700 -0.001 0.000 1.073 106 T CA 0.879 62.975 62.100 -0.008 0.000 1.091 106 T CB -0.359 68.504 68.868 -0.010 0.000 0.935 106 T HN 1.203 nan 8.240 nan 0.000 0.488 107 G N 0.869 109.669 108.800 0.001 0.000 2.179 107 G HA2 -0.236 3.728 3.960 0.008 0.000 0.260 107 G HA3 -0.236 3.728 3.960 0.008 0.000 0.260 107 G C 0.099 175.007 174.900 0.014 0.000 0.977 107 G CA 0.077 45.181 45.100 0.006 0.000 0.641 107 G HN 0.742 nan 8.290 nan 0.000 0.533 108 V N 2.502 122.425 119.914 0.016 0.000 2.432 108 V HA 0.397 4.522 4.120 0.008 0.000 0.271 108 V C -1.491 174.616 176.094 0.023 0.000 1.046 108 V CA -1.411 60.906 62.300 0.029 0.000 0.945 108 V CB 1.389 33.234 31.823 0.036 0.000 0.992 108 V HN 0.091 nan 8.190 nan 0.000 0.471 109 P HA 0.095 nan 4.420 nan 0.000 0.265 109 P C -0.779 176.529 177.300 0.013 0.000 1.193 109 P CA 0.179 63.293 63.100 0.023 0.000 0.765 109 P CB 0.507 32.228 31.700 0.035 0.000 0.823 110 V N 5.255 125.167 119.914 -0.003 0.000 2.349 110 V HA 0.219 4.344 4.120 0.008 0.000 0.284 110 V C -0.031 176.047 176.094 -0.027 0.000 1.014 110 V CA -0.563 61.725 62.300 -0.020 0.000 0.826 110 V CB 1.035 32.841 31.823 -0.029 0.000 1.009 110 V HN 0.326 nan 8.190 nan 0.000 0.431 111 L N 3.429 124.631 121.223 -0.035 0.000 2.350 111 L HA 0.557 4.902 4.340 0.008 0.000 0.275 111 L C 0.608 177.436 176.870 -0.070 0.000 1.099 111 L CA 0.520 55.334 54.840 -0.043 0.000 0.808 111 L CB 1.584 43.622 42.059 -0.034 0.000 1.149 111 L HN 0.630 nan 8.230 nan 0.000 0.442 112 S N 1.279 116.942 115.700 -0.062 0.000 2.437 112 S HA 0.769 5.243 4.470 0.008 0.000 0.305 112 S C 0.121 174.668 174.600 -0.089 0.000 1.109 112 S CA -0.177 57.981 58.200 -0.070 0.000 1.099 112 S CB 1.082 64.252 63.200 -0.050 0.000 1.004 112 S HN 0.712 nan 8.310 nan 0.000 0.475 113 A N 4.535 127.291 122.820 -0.108 0.000 2.610 113 A HA 0.460 4.784 4.320 0.008 0.000 0.290 113 A C -0.407 177.121 177.584 -0.093 0.000 1.001 113 A CA -0.247 51.700 52.037 -0.150 0.000 1.004 113 A CB 0.285 19.166 19.000 -0.198 0.000 1.220 113 A HN 0.658 nan 8.150 nan 0.000 0.507 114 V N 2.912 122.801 119.914 -0.042 0.000 2.258 114 V HA 0.240 4.365 4.120 0.008 0.000 0.258 114 V C -0.454 175.660 176.094 0.033 0.000 1.121 114 V CA -0.260 62.053 62.300 0.020 0.000 0.942 114 V CB 0.328 32.152 31.823 0.002 0.000 1.170 114 V HN 0.395 nan 8.190 nan 0.000 0.487 115 L N 3.648 124.936 121.223 0.108 0.000 2.379 115 L HA 0.622 4.967 4.340 0.008 0.000 0.269 115 L C 0.451 177.399 176.870 0.129 0.000 1.084 115 L CA 0.207 55.124 54.840 0.129 0.000 0.802 115 L CB 1.422 43.588 42.059 0.179 0.000 1.175 115 L HN 0.418 nan 8.230 nan 0.000 0.448 116 T N 3.226 117.793 114.554 0.021 0.000 2.906 116 T HA 0.469 4.824 4.350 0.008 0.000 0.302 116 T C -2.297 172.342 174.700 -0.103 0.000 1.002 116 T CA -0.804 61.247 62.100 -0.081 0.000 0.988 116 T CB 1.964 70.799 68.868 -0.055 0.000 0.972 116 T HN 0.432 nan 8.240 nan 0.000 0.447 117 P HA 0.360 nan 4.420 nan 0.000 0.281 117 P C 0.555 177.820 177.300 -0.058 0.000 1.249 117 P CA -0.477 62.565 63.100 -0.097 0.000 0.810 117 P CB 1.206 32.726 31.700 -0.300 0.000 1.008 118 H N 0.720 119.858 119.070 0.113 0.000 2.353 118 H HA 0.007 4.568 4.556 0.008 0.000 0.300 118 H C 0.128 175.501 175.328 0.076 0.000 1.090 118 H CA 1.365 57.469 56.048 0.093 0.000 1.327 118 H CB 0.074 29.894 29.762 0.098 0.000 1.383 118 H HN 0.521 nan 8.280 nan 0.000 0.508 119 N N -0.881 117.971 118.700 0.252 0.000 2.310 119 N HA 0.206 4.951 4.740 0.008 0.000 0.292 119 N C -1.851 173.744 175.510 0.141 0.000 1.049 119 N CA -0.486 52.662 53.050 0.164 0.000 0.849 119 N CB 2.302 40.888 38.487 0.166 0.000 1.532 119 N HN 0.056 nan 8.380 nan 0.000 0.479 120 Y N 0.927 121.119 120.300 -0.179 0.000 2.323 120 Y HA 0.303 4.857 4.550 0.007 0.000 0.322 120 Y C -0.671 175.138 175.900 -0.151 0.000 1.133 120 Y CA -0.405 57.496 58.100 -0.331 0.000 1.093 120 Y CB 0.865 39.101 38.460 -0.374 0.000 1.203 120 Y HN 0.774 nan 8.280 nan 0.000 0.427 121 H N 3.560 121.915 119.070 -1.192 0.000 2.784 121 H HA 0.127 4.689 4.556 0.010 0.000 0.273 121 H C 0.032 175.059 175.328 -0.501 0.000 1.112 121 H CA 0.309 55.988 56.048 -0.614 0.000 1.162 121 H CB 0.737 30.282 29.762 -0.363 0.000 1.586 121 H HN 0.794 nan 8.280 nan 0.000 0.548 122 D N 2.313 122.213 120.400 -0.834 0.000 2.811 122 D HA -0.151 4.494 4.640 0.008 0.000 0.231 122 D C 0.222 176.530 176.300 0.013 0.000 1.157 122 D CA 0.876 54.733 54.000 -0.239 0.000 0.716 122 D CB -0.571 40.310 40.800 0.135 0.000 1.077 122 D HN 0.500 nan 8.370 nan 0.000 0.428 123 S N -1.639 114.084 115.700 0.037 0.000 2.681 123 S HA 0.702 5.177 4.470 0.008 0.000 0.270 123 S C 1.708 176.399 174.600 0.152 0.000 1.209 123 S CA 0.058 58.330 58.200 0.119 0.000 0.988 123 S CB 1.824 65.131 63.200 0.179 0.000 1.006 123 S HN 0.215 nan 8.310 nan 0.000 0.558 124 A N 0.693 123.573 122.820 0.099 0.000 1.865 124 A HA -0.092 4.233 4.320 0.008 0.000 0.217 124 A C 2.101 179.766 177.584 0.135 0.000 1.191 124 A CA 2.034 54.119 52.037 0.080 0.000 0.623 124 A CB -1.477 17.542 19.000 0.031 0.000 0.826 124 A HN 0.875 nan 8.150 nan 0.000 0.444 125 E N -0.695 119.565 120.200 0.101 0.000 2.051 125 E HA -0.147 4.208 4.350 0.008 0.000 0.192 125 E C 1.805 178.500 176.600 0.158 0.000 0.991 125 E CA 1.670 58.114 56.400 0.074 0.000 0.799 125 E CB -0.428 29.244 29.700 -0.046 0.000 0.748 125 E HN 0.817 nan 8.360 nan 0.000 0.449 126 H N -1.155 118.041 119.070 0.209 0.000 2.293 126 H HA -0.120 4.442 4.556 0.009 0.000 0.300 126 H C 2.147 177.881 175.328 0.677 0.000 1.082 126 H CA 1.809 58.093 56.048 0.393 0.000 1.308 126 H CB -0.169 29.684 29.762 0.151 0.000 1.375 126 H HN 0.240 nan 8.280 nan 0.000 0.495 127 H N 1.274 120.699 119.070 0.593 0.000 2.321 127 H HA -0.172 4.389 4.556 0.007 0.000 0.295 127 H C 2.456 178.044 175.328 0.433 0.000 1.102 127 H CA 2.072 58.464 56.048 0.574 0.000 1.266 127 H CB -0.088 29.878 29.762 0.340 0.000 1.363 127 H HN 0.288 nan 8.280 nan 0.000 0.492 128 R N -0.583 120.228 120.500 0.517 0.000 2.096 128 R HA -0.156 4.189 4.340 0.008 0.000 0.235 128 R C 2.450 178.930 176.300 0.301 0.000 1.127 128 R CA 1.530 57.852 56.100 0.369 0.000 0.968 128 R CB -0.604 29.832 30.300 0.227 0.000 0.861 128 R HN 0.301 nan 8.270 nan 0.000 0.440 129 F N 0.484 120.519 119.950 0.141 0.000 2.102 129 F HA -0.140 4.392 4.527 0.007 0.000 0.298 129 F C 1.369 177.069 175.800 -0.166 0.000 1.105 129 F CA 1.615 59.568 58.000 -0.079 0.000 1.239 129 F CB -0.271 38.550 39.000 -0.300 0.000 0.991 129 F HN -0.037 nan 8.300 nan 0.000 0.474 130 F N -1.669 118.364 119.950 0.137 0.000 2.569 130 F HA 0.004 4.537 4.527 0.010 0.000 0.295 130 F C 2.039 177.715 175.800 -0.207 0.000 1.115 130 F CA 0.419 58.367 58.000 -0.086 0.000 1.450 130 F CB -0.872 38.009 39.000 -0.199 0.000 1.107 130 F HN 0.013 nan 8.300 nan 0.000 0.563 131 F N 1.618 121.509 119.950 -0.099 0.000 2.171 131 F HA -0.156 4.376 4.527 0.008 0.000 0.300 131 F C 2.043 177.814 175.800 -0.048 0.000 1.090 131 F CA 1.753 59.681 58.000 -0.118 0.000 1.293 131 F CB -0.289 38.723 39.000 0.020 0.000 1.013 131 F HN -0.025 nan 8.300 nan 0.000 0.486 132 E N -1.377 118.811 120.200 -0.020 0.000 2.060 132 E HA -0.197 4.158 4.350 0.008 0.000 0.189 132 E C 2.173 178.669 176.600 -0.174 0.000 0.974 132 E CA 0.881 57.214 56.400 -0.112 0.000 0.808 132 E CB -0.664 28.997 29.700 -0.064 0.000 0.768 132 E HN 0.448 nan 8.360 nan 0.000 0.453 133 H N 0.245 119.118 119.070 -0.329 0.000 2.352 133 H HA -0.146 4.415 4.556 0.008 0.000 0.299 133 H C 1.739 177.031 175.328 -0.060 0.000 1.097 133 H CA 1.277 57.159 56.048 -0.277 0.000 1.311 133 H CB -0.094 29.374 29.762 -0.490 0.000 1.377 133 H HN 0.119 nan 8.280 nan 0.000 0.504 134 F N 0.815 120.696 119.950 -0.115 0.000 2.373 134 F HA -0.154 4.378 4.527 0.009 0.000 0.300 134 F C 2.558 178.252 175.800 -0.176 0.000 1.080 134 F CA 1.247 59.172 58.000 -0.126 0.000 1.417 134 F CB -0.458 38.417 39.000 -0.208 0.000 1.070 134 F HN 0.143 nan 8.300 nan 0.000 0.546 135 T N -0.953 113.547 114.554 -0.089 0.000 2.770 135 T HA -0.099 4.256 4.350 0.008 0.000 0.263 135 T C 2.337 176.947 174.700 -0.150 0.000 1.039 135 T CA 1.288 63.311 62.100 -0.129 0.000 1.142 135 T CB -0.481 68.293 68.868 -0.157 0.000 0.868 135 T HN 0.017 nan 8.240 nan 0.000 0.435 136 V N 2.084 121.856 119.914 -0.236 0.000 2.287 136 V HA -0.188 3.937 4.120 0.008 0.000 0.248 136 V C 2.587 178.552 176.094 -0.215 0.000 1.053 136 V CA 1.452 63.587 62.300 -0.274 0.000 1.027 136 V CB -0.485 31.037 31.823 -0.502 0.000 0.646 136 V HN 0.358 nan 8.190 nan 0.000 0.447 137 K N 0.820 121.079 120.400 -0.235 0.000 2.057 137 K HA -0.099 4.226 4.320 0.008 0.000 0.207 137 K C 2.274 178.797 176.600 -0.129 0.000 1.049 137 K CA 1.581 57.752 56.287 -0.194 0.000 0.931 137 K CB -1.260 31.041 32.500 -0.332 0.000 0.714 137 K HN 0.539 nan 8.250 nan 0.000 0.440 138 G N 1.830 110.570 108.800 -0.101 0.000 2.422 138 G HA2 -0.262 3.703 3.960 0.008 0.000 0.218 138 G HA3 -0.262 3.703 3.960 0.008 0.000 0.218 138 G C 1.543 176.491 174.900 0.080 0.000 1.146 138 G CA 0.700 45.815 45.100 0.026 0.000 0.769 138 G HN 0.334 nan 8.290 nan 0.000 0.547 139 K N 0.174 120.562 120.400 -0.020 0.000 2.228 139 K HA 0.051 4.376 4.320 0.008 0.000 0.202 139 K C 2.367 178.943 176.600 -0.041 0.000 1.051 139 K CA 0.856 57.113 56.287 -0.049 0.000 0.960 139 K CB -0.000 32.454 32.500 -0.077 0.000 0.743 139 K HN 0.368 nan 8.250 nan 0.000 0.458 140 E N 0.744 120.923 120.200 -0.035 0.000 2.047 140 E HA -0.142 4.213 4.350 0.008 0.000 0.191 140 E C 2.075 178.683 176.600 0.014 0.000 0.987 140 E CA 0.981 57.364 56.400 -0.028 0.000 0.799 140 E CB -0.074 29.601 29.700 -0.042 0.000 0.752 140 E HN 0.303 nan 8.360 nan 0.000 0.449 141 A N 1.464 124.324 122.820 0.067 0.000 1.972 141 A HA -0.123 4.202 4.320 0.008 0.000 0.219 141 A C 2.345 180.114 177.584 0.308 0.000 1.169 141 A CA 1.610 53.739 52.037 0.155 0.000 0.635 141 A CB -0.537 18.533 19.000 0.116 0.000 0.810 141 A HN 0.292 nan 8.150 nan 0.000 0.446 142 A N 0.025 122.960 122.820 0.191 0.000 1.877 142 A HA -0.159 4.166 4.320 0.008 0.000 0.216 142 A C 2.272 179.753 177.584 -0.172 0.000 1.186 142 A CA 1.488 53.387 52.037 -0.230 0.000 0.620 142 A CB -0.450 18.298 19.000 -0.419 0.000 0.822 142 A HN 0.558 nan 8.150 nan 0.000 0.443 143 R N -0.554 119.885 120.500 -0.102 0.000 2.066 143 R HA -0.038 4.307 4.340 0.008 0.000 0.232 143 R C 2.517 178.781 176.300 -0.061 0.000 1.131 143 R CA 1.163 57.207 56.100 -0.093 0.000 0.955 143 R CB -0.552 29.709 30.300 -0.065 0.000 0.851 143 R HN 0.492 nan 8.270 nan 0.000 0.432 144 A N 0.919 123.727 122.820 -0.020 0.000 1.940 144 A HA -0.251 4.073 4.320 0.008 0.000 0.219 144 A C 2.441 180.024 177.584 -0.001 0.000 1.176 144 A CA 1.713 53.748 52.037 -0.004 0.000 0.631 144 A CB -1.077 17.930 19.000 0.011 0.000 0.814 144 A HN 0.573 nan 8.150 nan 0.000 0.446 145 C N -0.960 118.349 119.300 0.015 0.000 2.432 145 C HA -0.056 4.409 4.460 0.008 0.000 0.277 145 C C 2.694 177.636 174.990 -0.081 0.000 1.249 145 C CA 1.390 60.415 59.018 0.012 0.000 1.725 145 C CB -1.365 26.439 27.740 0.106 0.000 2.028 145 C HN 0.425 nan 8.230 nan 0.000 0.477 146 V N 0.845 120.646 119.914 -0.189 0.000 2.358 146 V HA -0.183 3.942 4.120 0.008 0.000 0.246 146 V C 2.420 178.480 176.094 -0.057 0.000 1.047 146 V CA 2.406 64.567 62.300 -0.231 0.000 1.035 146 V CB -0.925 30.723 31.823 -0.291 0.000 0.658 146 V HN 0.590 nan 8.190 nan 0.000 0.452 147 E N -0.201 119.973 120.200 -0.042 0.000 2.051 147 E HA -0.239 4.116 4.350 0.008 0.000 0.192 147 E C 2.129 178.737 176.600 0.012 0.000 0.991 147 E CA 1.561 57.956 56.400 -0.008 0.000 0.799 147 E CB -0.263 29.429 29.700 -0.012 0.000 0.748 147 E HN 0.496 nan 8.360 nan 0.000 0.449 148 I N 1.016 121.593 120.570 0.012 0.000 2.179 148 I HA -0.246 3.929 4.170 0.008 0.000 0.242 148 I C 1.941 178.083 176.117 0.042 0.000 1.088 148 I CA 1.348 62.662 61.300 0.024 0.000 1.357 148 I CB -0.080 37.934 38.000 0.024 0.000 1.051 148 I HN 0.081 nan 8.210 nan 0.000 0.409 149 L N -0.026 121.233 121.223 0.060 0.000 2.131 149 L HA -0.178 4.167 4.340 0.008 0.000 0.210 149 L C 2.536 179.460 176.870 0.090 0.000 1.092 149 L CA 1.229 56.127 54.840 0.096 0.000 0.759 149 L CB -0.835 41.326 42.059 0.169 0.000 0.903 149 L HN 0.325 nan 8.230 nan 0.000 0.435 150 A N -0.267 122.601 122.820 0.079 0.000 1.930 150 A HA 0.009 4.334 4.320 0.008 0.000 0.215 150 A C 2.524 180.134 177.584 0.043 0.000 1.176 150 A CA 1.192 53.269 52.037 0.067 0.000 0.632 150 A CB -0.503 18.535 19.000 0.063 0.000 0.819 150 A HN 0.344 nan 8.150 nan 0.000 0.445 151 A N 0.289 123.130 122.820 0.035 0.000 1.933 151 A HA -0.156 4.169 4.320 0.008 0.000 0.218 151 A C 2.206 179.805 177.584 0.025 0.000 1.175 151 A CA 1.475 53.527 52.037 0.025 0.000 0.628 151 A CB -0.415 18.596 19.000 0.020 0.000 0.814 151 A HN 0.557 nan 8.150 nan 0.000 0.444 152 R N -0.995 119.523 120.500 0.031 0.000 2.153 152 R HA -0.027 4.318 4.340 0.008 0.000 0.218 152 R C 1.884 178.201 176.300 0.029 0.000 1.072 152 R CA 1.050 57.168 56.100 0.029 0.000 0.990 152 R CB -0.148 30.173 30.300 0.034 0.000 0.889 152 R HN 0.429 nan 8.270 nan 0.000 0.452 153 E N 1.535 121.756 120.200 0.035 0.000 2.204 153 E HA -0.111 4.244 4.350 0.008 0.000 0.194 153 E C 1.391 178.003 176.600 0.022 0.000 0.989 153 E CA 1.382 57.800 56.400 0.030 0.000 0.824 153 E CB 0.064 29.787 29.700 0.038 0.000 0.756 153 E HN 0.286 nan 8.360 nan 0.000 0.477 154 K N 0.355 120.768 120.400 0.021 0.000 2.684 154 K HA 0.308 4.633 4.320 0.008 0.000 0.215 154 K C 0.141 176.748 176.600 0.013 0.000 1.073 154 K CA 0.085 56.381 56.287 0.016 0.000 1.197 154 K CB -0.654 31.855 32.500 0.016 0.000 0.955 154 K HN 0.112 nan 8.250 nan 0.000 0.473 155 I N 0.670 121.248 120.570 0.013 0.000 2.498 155 I HA 0.488 4.663 4.170 0.008 0.000 0.290 155 I C 0.745 176.868 176.117 0.009 0.000 1.032 155 I CA -1.476 59.831 61.300 0.011 0.000 1.073 155 I CB 2.017 40.023 38.000 0.011 0.000 1.251 155 I HN 0.285 nan 8.210 nan 0.000 0.426 156 A N 0.000 122.824 122.820 0.007 0.000 2.254 156 A HA 0.000 4.325 4.320 0.008 0.000 0.244 156 A CA 0.000 52.040 52.037 0.005 0.000 0.836 156 A CB 0.000 19.002 19.000 0.004 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486