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 9ilb_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE FNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDFTMQF DATA SEQUENCE VSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 P HA -0.278 nan 4.420 nan 0.000 0.227 2 P C 0.866 178.190 177.300 0.040 0.000 0.926 2 P CA 2.313 65.428 63.100 0.024 0.000 1.077 2 P CB 0.031 31.738 31.700 0.011 0.000 0.699 3 V N 0.094 120.038 119.914 0.050 0.000 2.398 3 V HA 0.330 4.441 4.120 -0.015 0.000 0.286 3 V C 0.275 176.437 176.094 0.114 0.000 1.026 3 V CA -0.855 61.492 62.300 0.080 0.000 0.868 3 V CB 1.000 32.864 31.823 0.068 0.000 0.982 3 V HN -0.045 nan 8.190 nan 0.000 0.443 4 R N 4.356 124.952 120.500 0.160 0.000 2.404 4 R HA 0.702 5.033 4.340 -0.015 0.000 0.291 4 R C -0.488 176.009 176.300 0.329 0.000 1.025 4 R CA -0.272 55.944 56.100 0.193 0.000 0.991 4 R CB 1.691 32.075 30.300 0.140 0.000 1.053 4 R HN 0.840 nan 8.270 nan 0.000 0.479 5 S N 1.734 117.605 115.700 0.285 0.000 2.685 5 S HA 0.683 5.144 4.470 -0.015 0.000 0.282 5 S C -1.513 173.271 174.600 0.307 0.000 1.159 5 S CA -0.955 57.435 58.200 0.317 0.000 0.833 5 S CB 1.682 64.995 63.200 0.187 0.000 1.151 5 S HN 0.452 nan 8.310 nan 0.000 0.485 6 L N -0.830 120.569 121.223 0.292 0.000 2.505 6 L HA 0.700 5.031 4.340 -0.015 0.000 0.259 6 L C -1.446 175.533 176.870 0.182 0.000 0.952 6 L CA -0.850 54.149 54.840 0.264 0.000 0.840 6 L CB 0.961 43.239 42.059 0.365 0.000 1.358 6 L HN 0.417 nan 8.230 nan 0.000 0.409 7 N N 1.632 120.424 118.700 0.154 0.000 2.529 7 N HA 0.754 5.485 4.740 -0.015 0.000 0.278 7 N C -0.359 175.200 175.510 0.082 0.000 1.146 7 N CA -0.035 53.076 53.050 0.100 0.000 0.980 7 N CB 1.578 40.111 38.487 0.077 0.000 1.124 7 N HN 1.095 nan 8.380 nan 0.000 0.458 8 C N -1.572 117.756 119.300 0.047 0.000 3.259 8 C HA 0.762 5.213 4.460 -0.015 0.000 0.344 8 C C -0.178 174.843 174.990 0.051 0.000 1.401 8 C CA -1.028 57.983 59.018 -0.013 0.000 1.219 8 C CB 1.147 28.788 27.740 -0.164 0.000 1.521 8 C HN 0.777 nan 8.230 nan 0.000 0.455 9 T N -0.440 114.127 114.554 0.022 0.000 2.924 9 T HA 0.817 5.158 4.350 -0.015 0.000 0.291 9 T C -0.897 173.836 174.700 0.055 0.000 1.045 9 T CA -0.701 61.448 62.100 0.082 0.000 1.015 9 T CB 1.404 70.301 68.868 0.048 0.000 1.103 9 T HN 0.897 nan 8.240 nan 0.000 0.496 10 L N 0.657 121.940 121.223 0.100 0.000 2.370 10 L HA 0.732 5.063 4.340 -0.015 0.000 0.266 10 L C 0.052 177.020 176.870 0.164 0.000 1.002 10 L CA -1.079 53.808 54.840 0.079 0.000 0.818 10 L CB 2.350 44.346 42.059 -0.105 0.000 1.325 10 L HN 0.596 nan 8.230 nan 0.000 0.418 11 R N 0.848 121.488 120.500 0.233 0.000 2.604 11 R HA 0.270 4.601 4.340 -0.015 0.000 0.281 11 R C -1.496 174.918 176.300 0.190 0.000 1.020 11 R CA -0.821 55.391 56.100 0.185 0.000 0.899 11 R CB 2.505 32.861 30.300 0.093 0.000 1.205 11 R HN 0.771 nan 8.270 nan 0.000 0.450 12 D N 0.744 121.163 120.400 0.032 0.000 2.371 12 D HA -0.050 4.581 4.640 -0.015 0.000 0.242 12 D C 0.895 177.073 176.300 -0.204 0.000 1.218 12 D CA -0.243 53.565 54.000 -0.320 0.000 0.945 12 D CB 0.888 41.425 40.800 -0.439 0.000 1.137 12 D HN 0.419 nan 8.370 nan 0.000 0.464 13 S N -0.492 115.045 115.700 -0.273 0.000 2.500 13 S HA -0.176 4.285 4.470 -0.015 0.000 0.239 13 S C 1.195 175.747 174.600 -0.079 0.000 0.989 13 S CA 0.500 58.614 58.200 -0.143 0.000 0.951 13 S CB -0.321 62.787 63.200 -0.152 0.000 0.759 13 S HN 0.481 nan 8.310 nan 0.000 0.523 14 Q N 0.292 120.042 119.800 -0.083 0.000 2.280 14 Q HA 0.214 4.545 4.340 -0.015 0.000 0.201 14 Q C 0.115 176.145 176.000 0.049 0.000 0.890 14 Q CA 0.122 55.927 55.803 0.003 0.000 0.947 14 Q CB 0.018 28.768 28.738 0.019 0.000 1.081 14 Q HN 0.602 nan 8.270 nan 0.000 0.502 15 Q N -0.714 119.081 119.800 -0.008 0.000 2.465 15 Q HA -0.175 4.157 4.340 -0.015 0.000 0.248 15 Q C -0.585 175.383 176.000 -0.053 0.000 0.819 15 Q CA 0.848 56.663 55.803 0.019 0.000 1.219 15 Q CB -1.725 27.069 28.738 0.093 0.000 1.472 15 Q HN 0.376 nan 8.270 nan 0.000 0.630 16 K N 0.898 121.182 120.400 -0.194 0.000 2.249 16 K HA 0.445 4.756 4.320 -0.015 0.000 0.280 16 K C 0.277 176.826 176.600 -0.084 0.000 1.033 16 K CA -0.079 56.031 56.287 -0.295 0.000 0.946 16 K CB 0.964 33.231 32.500 -0.389 0.000 1.005 16 K HN -0.036 nan 8.250 nan 0.000 0.469 17 S N 2.118 117.786 115.700 -0.053 0.000 2.654 17 S HA 0.424 4.885 4.470 -0.015 0.000 0.283 17 S C -0.029 174.586 174.600 0.024 0.000 1.180 17 S CA -0.829 57.378 58.200 0.011 0.000 1.021 17 S CB 0.679 63.886 63.200 0.012 0.000 1.018 17 S HN 0.330 nan 8.310 nan 0.000 0.532 18 L N 2.624 123.878 121.223 0.051 0.000 2.309 18 L HA 0.735 5.066 4.340 -0.015 0.000 0.282 18 L C -0.376 176.492 176.870 -0.003 0.000 1.036 18 L CA -0.807 54.064 54.840 0.052 0.000 0.806 18 L CB 1.125 43.254 42.059 0.117 0.000 1.220 18 L HN 0.446 nan 8.230 nan 0.000 0.429 19 V N 0.087 119.995 119.914 -0.010 0.000 3.078 19 V HA 0.499 4.610 4.120 -0.015 0.000 0.311 19 V C -0.162 175.907 176.094 -0.041 0.000 1.138 19 V CA -1.022 61.253 62.300 -0.041 0.000 1.007 19 V CB 2.347 34.152 31.823 -0.030 0.000 1.045 19 V HN 0.657 nan 8.190 nan 0.000 0.432 20 M N 2.806 122.365 119.600 -0.069 0.000 2.251 20 M HA 0.215 4.686 4.480 -0.015 0.000 0.346 20 M C 1.239 177.511 176.300 -0.045 0.000 1.499 20 M CA 0.552 55.810 55.300 -0.070 0.000 1.128 20 M CB 0.998 33.536 32.600 -0.104 0.000 1.809 20 M HN 1.179 nan 8.290 nan 0.000 0.464 21 S N 3.879 119.564 115.700 -0.024 0.000 2.288 21 S HA 0.168 4.629 4.470 -0.015 0.000 0.191 21 S C 1.000 175.583 174.600 -0.028 0.000 1.028 21 S CA 0.811 59.004 58.200 -0.012 0.000 1.030 21 S CB -0.158 63.051 63.200 0.014 0.000 0.932 21 S HN 0.814 nan 8.310 nan 0.000 0.463 22 G N 0.555 109.343 108.800 -0.021 0.000 2.666 22 G HA2 0.397 4.348 3.960 -0.015 0.000 0.207 22 G HA3 0.397 4.348 3.960 -0.015 0.000 0.207 22 G C -1.874 172.950 174.900 -0.127 0.000 1.481 22 G CA -0.025 45.049 45.100 -0.045 0.000 1.071 22 G HN 0.496 nan 8.290 nan 0.000 0.572 23 P HA 0.116 nan 4.420 nan 0.000 0.230 23 P C -0.230 176.588 177.300 -0.803 0.000 1.168 23 P CA 0.896 63.680 63.100 -0.527 0.000 0.793 23 P CB 0.240 31.529 31.700 -0.684 0.000 0.851 24 Y N -0.850 119.452 120.300 0.003 0.000 2.719 24 Y HA 0.450 4.997 4.550 -0.005 0.000 0.251 24 Y C 0.494 176.410 175.900 0.026 0.000 1.159 24 Y CA -0.643 57.467 58.100 0.016 0.000 1.166 24 Y CB 0.659 39.132 38.460 0.022 0.000 1.219 24 Y HN -0.081 nan 8.280 nan 0.000 0.551 25 E N 0.577 120.830 120.200 0.089 0.000 2.356 25 E HA 0.624 4.965 4.350 -0.015 0.000 0.275 25 E C -1.607 175.020 176.600 0.045 0.000 0.904 25 E CA -0.649 55.803 56.400 0.086 0.000 0.757 25 E CB 1.925 31.675 29.700 0.083 0.000 1.232 25 E HN 0.061 nan 8.360 nan 0.000 0.442 26 L N 2.536 123.799 121.223 0.065 0.000 2.334 26 L HA 0.613 4.944 4.340 -0.015 0.000 0.273 26 L C -0.344 176.569 176.870 0.073 0.000 1.013 26 L CA -0.765 54.107 54.840 0.054 0.000 0.816 26 L CB 1.668 43.773 42.059 0.078 0.000 1.278 26 L HN 0.363 nan 8.230 nan 0.000 0.431 27 K N 1.183 121.617 120.400 0.057 0.000 2.435 27 K HA 0.810 5.121 4.320 -0.015 0.000 0.251 27 K C -1.189 175.447 176.600 0.059 0.000 0.954 27 K CA -0.728 55.598 56.287 0.065 0.000 0.820 27 K CB 2.581 35.107 32.500 0.043 0.000 1.292 27 K HN 0.638 nan 8.250 nan 0.000 0.436 28 A N 2.249 125.108 122.820 0.064 0.000 2.330 28 A HA 0.839 5.150 4.320 -0.015 0.000 0.327 28 A C -1.139 176.440 177.584 -0.008 0.000 1.155 28 A CA -0.636 51.422 52.037 0.036 0.000 0.803 28 A CB 0.189 19.223 19.000 0.055 0.000 1.208 28 A HN 0.617 nan 8.150 nan 0.000 0.477 29 L N -1.133 120.059 121.223 -0.051 0.000 2.710 29 L HA 0.539 4.870 4.340 -0.015 0.000 0.260 29 L C -0.811 175.981 176.870 -0.129 0.000 0.993 29 L CA -0.872 53.924 54.840 -0.074 0.000 0.877 29 L CB 0.924 42.988 42.059 0.008 0.000 1.461 29 L HN 0.613 nan 8.230 nan 0.000 0.413 30 H N 1.222 120.305 119.070 0.023 0.000 2.955 30 H HA 0.632 5.178 4.556 -0.017 0.000 0.290 30 H C -0.835 174.502 175.328 0.016 0.000 1.047 30 H CA 0.573 56.632 56.048 0.018 0.000 1.484 30 H CB 0.935 30.704 29.762 0.013 0.000 1.501 30 H HN 0.529 nan 8.280 nan 0.000 0.521 31 L N 3.085 124.373 121.223 0.109 0.000 2.409 31 L HA 0.430 4.761 4.340 -0.015 0.000 0.262 31 L C -1.077 175.830 176.870 0.061 0.000 0.992 31 L CA -0.437 54.443 54.840 0.067 0.000 0.817 31 L CB 2.100 44.179 42.059 0.034 0.000 1.350 31 L HN 0.717 nan 8.230 nan 0.000 0.411 32 Q N 1.739 121.566 119.800 0.045 0.000 2.482 32 Q HA 0.587 4.918 4.340 -0.015 0.000 0.286 32 Q C 0.030 176.046 176.000 0.025 0.000 1.007 32 Q CA -0.022 55.803 55.803 0.037 0.000 0.801 32 Q CB 2.097 30.857 28.738 0.037 0.000 1.455 32 Q HN 1.039 nan 8.270 nan 0.000 0.398 33 G N 0.338 109.151 108.800 0.022 0.000 2.556 33 G HA2 -0.490 3.461 3.960 -0.015 0.000 0.283 33 G HA3 -0.490 3.461 3.960 -0.015 0.000 0.283 33 G C 0.656 175.564 174.900 0.012 0.000 1.177 33 G CA 1.267 46.376 45.100 0.016 0.000 0.978 33 G HN 0.983 nan 8.290 nan 0.000 0.554 34 Q N -1.174 118.632 119.800 0.009 0.000 2.291 34 Q HA -0.038 4.293 4.340 -0.015 0.000 0.206 34 Q C 2.278 178.280 176.000 0.004 0.000 0.976 34 Q CA 2.475 58.281 55.803 0.005 0.000 0.875 34 Q CB -0.594 28.146 28.738 0.003 0.000 0.927 34 Q HN 0.747 nan 8.270 nan 0.000 0.450 35 D N -0.653 119.752 120.400 0.007 0.000 2.224 35 D HA -0.048 4.583 4.640 -0.015 0.000 0.205 35 D C 1.696 177.998 176.300 0.003 0.000 0.965 35 D CA 1.227 55.230 54.000 0.006 0.000 0.852 35 D CB -0.127 40.679 40.800 0.011 0.000 0.947 35 D HN 0.520 nan 8.370 nan 0.000 0.494 36 M N 0.795 120.399 119.600 0.007 0.000 2.337 36 M HA -0.170 4.301 4.480 -0.015 0.000 0.261 36 M C 1.747 178.045 176.300 -0.004 0.000 1.067 36 M CA 1.622 56.926 55.300 0.007 0.000 1.074 36 M CB -0.161 32.447 32.600 0.013 0.000 1.395 36 M HN 0.052 nan 8.290 nan 0.000 0.431 37 E N -0.564 119.631 120.200 -0.008 0.000 2.489 37 E HA -0.059 4.282 4.350 -0.015 0.000 0.193 37 E C 1.524 178.106 176.600 -0.030 0.000 1.057 37 E CA 0.631 57.020 56.400 -0.017 0.000 0.866 37 E CB -0.878 28.813 29.700 -0.015 0.000 0.916 37 E HN 0.831 nan 8.360 nan 0.000 0.500 38 Q N 0.176 119.960 119.800 -0.027 0.000 2.472 38 Q HA -0.006 4.326 4.340 -0.015 0.000 0.208 38 Q C 1.278 177.246 176.000 -0.052 0.000 0.958 38 Q CA 0.337 56.117 55.803 -0.038 0.000 0.932 38 Q CB -0.037 28.684 28.738 -0.027 0.000 1.007 38 Q HN 0.811 nan 8.270 nan 0.000 0.508 39 Q N 0.202 119.974 119.800 -0.047 0.000 2.394 39 Q HA 0.225 4.556 4.340 -0.015 0.000 0.248 39 Q C -0.466 175.464 176.000 -0.116 0.000 0.992 39 Q CA -0.316 55.450 55.803 -0.062 0.000 0.888 39 Q CB 0.898 29.618 28.738 -0.031 0.000 1.257 39 Q HN -0.135 nan 8.270 nan 0.000 0.462 40 V N 2.794 122.604 119.914 -0.175 0.000 2.555 40 V HA 0.125 4.236 4.120 -0.015 0.000 0.286 40 V C -0.019 175.834 176.094 -0.402 0.000 1.044 40 V CA -0.566 61.528 62.300 -0.342 0.000 1.026 40 V CB 1.227 32.751 31.823 -0.498 0.000 0.981 40 V HN 0.631 nan 8.190 nan 0.000 0.480 41 V N 6.216 125.895 119.914 -0.390 0.000 2.350 41 V HA 0.404 4.515 4.120 -0.015 0.000 0.276 41 V C -0.097 175.751 176.094 -0.409 0.000 1.028 41 V CA -0.341 61.790 62.300 -0.282 0.000 0.860 41 V CB 0.759 32.496 31.823 -0.143 0.000 0.990 41 V HN 0.607 nan 8.190 nan 0.000 0.453 42 F N 2.311 122.182 119.950 -0.131 0.000 2.375 42 F HA 0.467 4.988 4.527 -0.009 0.000 0.313 42 F C 0.996 176.726 175.800 -0.118 0.000 1.176 42 F CA -0.097 57.808 58.000 -0.158 0.000 1.142 42 F CB 1.269 40.144 39.000 -0.208 0.000 1.275 42 F HN 0.409 nan 8.300 nan 0.000 0.544 43 S N 2.660 118.432 115.700 0.119 0.000 2.653 43 S HA 0.355 4.816 4.470 -0.015 0.000 0.272 43 S C -0.722 173.917 174.600 0.065 0.000 1.221 43 S CA -0.777 57.465 58.200 0.070 0.000 1.149 43 S CB 0.017 63.235 63.200 0.029 0.000 1.029 43 S HN 0.636 nan 8.310 nan 0.000 0.481 44 M N 4.442 124.060 119.600 0.029 0.000 2.184 44 M HA 0.338 4.809 4.480 -0.015 0.000 0.351 44 M C -0.687 175.534 176.300 -0.132 0.000 1.395 44 M CA 0.293 55.535 55.300 -0.097 0.000 1.117 44 M CB 0.373 32.874 32.600 -0.165 0.000 1.708 44 M HN 0.539 nan 8.290 nan 0.000 0.468 45 S N 4.960 120.560 115.700 -0.166 0.000 2.475 45 S HA 0.513 4.974 4.470 -0.015 0.000 0.298 45 S C -0.931 173.483 174.600 -0.310 0.000 1.119 45 S CA -0.531 57.614 58.200 -0.092 0.000 1.085 45 S CB 0.709 63.946 63.200 0.063 0.000 1.028 45 S HN 0.563 nan 8.310 nan 0.000 0.489 46 F N 3.226 123.232 119.950 0.092 0.000 2.406 46 F HA 0.291 4.810 4.527 -0.014 0.000 0.358 46 F C 0.809 176.649 175.800 0.066 0.000 1.161 46 F CA -0.664 57.385 58.000 0.082 0.000 1.185 46 F CB -0.018 39.026 39.000 0.074 0.000 1.421 46 F HN 0.332 nan 8.300 nan 0.000 0.576 47 V N -0.308 119.679 119.914 0.121 0.000 3.369 47 V HA 0.800 4.911 4.120 -0.015 0.000 0.309 47 V C 0.038 176.187 176.094 0.093 0.000 1.069 47 V CA -0.946 61.410 62.300 0.093 0.000 1.042 47 V CB 0.397 32.254 31.823 0.057 0.000 1.192 47 V HN 0.573 nan 8.190 nan 0.000 0.447 48 Q N -0.535 119.301 119.800 0.061 0.000 2.288 48 Q HA 0.698 5.029 4.340 -0.015 0.000 0.254 48 Q C 0.238 176.259 176.000 0.035 0.000 0.932 48 Q CA 0.032 55.863 55.803 0.047 0.000 0.902 48 Q CB 0.687 29.443 28.738 0.030 0.000 1.203 48 Q HN 2.341 nan 8.270 nan 0.000 0.415 49 G N -1.140 107.679 108.800 0.033 0.000 2.321 49 G HA2 0.590 4.541 3.960 -0.015 0.000 0.296 49 G HA3 0.590 4.541 3.960 -0.015 0.000 0.296 49 G C -0.841 174.072 174.900 0.022 0.000 1.287 49 G CA 0.183 45.295 45.100 0.019 0.000 0.846 49 G HN 1.277 nan 8.290 nan 0.000 0.508 50 E N -0.127 120.080 120.200 0.013 0.000 2.159 50 E HA 0.501 4.842 4.350 -0.015 0.000 0.272 50 E C 0.172 176.789 176.600 0.029 0.000 1.138 50 E CA 0.501 56.910 56.400 0.015 0.000 0.915 50 E CB 0.701 30.404 29.700 0.005 0.000 1.028 50 E HN 0.676 nan 8.360 nan 0.000 0.423 51 E N 1.537 121.757 120.200 0.034 0.000 2.214 51 E HA 0.564 4.905 4.350 -0.015 0.000 0.274 51 E C -0.346 176.276 176.600 0.036 0.000 0.977 51 E CA -0.359 56.067 56.400 0.044 0.000 0.827 51 E CB 1.346 31.079 29.700 0.054 0.000 1.130 51 E HN 0.530 nan 8.360 nan 0.000 0.394 52 S N 1.702 117.427 115.700 0.041 0.000 2.671 52 S HA 0.379 4.840 4.470 -0.015 0.000 0.277 52 S C 0.462 175.084 174.600 0.036 0.000 1.165 52 S CA 0.206 58.426 58.200 0.034 0.000 0.822 52 S CB 0.717 63.935 63.200 0.030 0.000 1.150 52 S HN 0.639 nan 8.310 nan 0.000 0.479 53 N N 0.430 119.147 118.700 0.029 0.000 2.459 53 N HA -0.003 4.728 4.740 -0.015 0.000 0.181 53 N C 0.682 176.211 175.510 0.032 0.000 1.046 53 N CA 1.596 54.664 53.050 0.029 0.000 0.904 53 N CB -0.708 37.792 38.487 0.021 0.000 0.964 53 N HN 0.750 nan 8.380 nan 0.000 0.444 54 D N -2.388 118.030 120.400 0.031 0.000 2.520 54 D HA 0.125 4.756 4.640 -0.015 0.000 0.223 54 D C 0.065 176.382 176.300 0.028 0.000 1.186 54 D CA -0.008 54.008 54.000 0.027 0.000 0.821 54 D CB -0.176 40.636 40.800 0.019 0.000 1.072 54 D HN 0.413 nan 8.370 nan 0.000 0.518 55 K N 1.566 121.989 120.400 0.038 0.000 2.575 55 K HA 0.318 4.630 4.320 -0.015 0.000 0.236 55 K C -1.172 175.465 176.600 0.061 0.000 0.976 55 K CA -0.518 55.794 56.287 0.042 0.000 0.985 55 K CB 0.780 33.304 32.500 0.040 0.000 1.198 55 K HN -0.134 nan 8.250 nan 0.000 0.464 56 I N 5.172 125.790 120.570 0.081 0.000 2.377 56 I HA 0.370 4.531 4.170 -0.015 0.000 0.293 56 I C -2.286 173.902 176.117 0.118 0.000 0.987 56 I CA -2.845 58.532 61.300 0.127 0.000 1.185 56 I CB 1.189 39.315 38.000 0.209 0.000 1.341 56 I HN 0.428 nan 8.210 nan 0.000 0.455 57 P HA 0.316 nan 4.420 nan 0.000 0.280 57 P C -0.611 176.729 177.300 0.066 0.000 1.244 57 P CA -0.105 63.050 63.100 0.091 0.000 0.784 57 P CB 1.334 33.075 31.700 0.069 0.000 0.913 58 V N -0.721 119.235 119.914 0.069 0.000 3.181 58 V HA 0.975 5.087 4.120 -0.015 0.000 0.308 58 V C -1.108 175.046 176.094 0.099 0.000 1.214 58 V CA -1.605 60.677 62.300 -0.030 0.000 1.053 58 V CB 1.652 33.397 31.823 -0.131 0.000 1.069 58 V HN 0.606 nan 8.190 nan 0.000 0.441 59 A N 1.785 124.635 122.820 0.050 0.000 2.371 59 A HA 0.907 5.218 4.320 -0.015 0.000 0.311 59 A C -1.030 176.626 177.584 0.120 0.000 1.068 59 A CA -0.666 51.472 52.037 0.168 0.000 0.744 59 A CB 1.420 20.495 19.000 0.125 0.000 1.239 59 A HN 1.014 nan 8.150 nan 0.000 0.435 60 L N 2.998 124.314 121.223 0.155 0.000 2.295 60 L HA 0.613 4.944 4.340 -0.015 0.000 0.281 60 L C 0.670 177.624 176.870 0.140 0.000 1.018 60 L CA -0.336 54.500 54.840 -0.006 0.000 0.841 60 L CB 1.579 43.380 42.059 -0.429 0.000 1.218 60 L HN 0.849 nan 8.230 nan 0.000 0.424 61 G N 2.513 111.328 108.800 0.024 0.000 2.537 61 G HA2 0.691 4.643 3.960 -0.015 0.000 0.323 61 G HA3 0.691 4.643 3.960 -0.015 0.000 0.323 61 G C -1.093 173.671 174.900 -0.226 0.000 1.207 61 G CA -0.685 44.128 45.100 -0.478 0.000 0.976 61 G HN 0.157 nan 8.290 nan 0.000 0.487 62 L N 0.557 121.558 121.223 -0.369 0.000 2.350 62 L HA 0.360 4.691 4.340 -0.015 0.000 0.275 62 L C 0.946 177.661 176.870 -0.258 0.000 1.099 62 L CA -0.532 54.109 54.840 -0.332 0.000 0.808 62 L CB 1.418 43.279 42.059 -0.331 0.000 1.149 62 L HN 0.475 nan 8.230 nan 0.000 0.442 63 K N 2.731 123.000 120.400 -0.219 0.000 2.453 63 K HA -0.040 4.271 4.320 -0.015 0.000 0.280 63 K C 0.286 176.813 176.600 -0.121 0.000 1.045 63 K CA 0.555 56.760 56.287 -0.135 0.000 1.059 63 K CB 0.019 32.456 32.500 -0.105 0.000 0.901 63 K HN 0.630 nan 8.250 nan 0.000 0.475 64 E N 1.144 121.293 120.200 -0.085 0.000 3.496 64 E HA -0.257 4.084 4.350 -0.015 0.000 0.300 64 E C -0.984 175.569 176.600 -0.078 0.000 0.877 64 E CA 1.158 57.520 56.400 -0.064 0.000 1.050 64 E CB -0.403 29.266 29.700 -0.052 0.000 1.532 64 E HN 0.553 nan 8.360 nan 0.000 0.447 65 K N 0.380 120.707 120.400 -0.122 0.000 2.324 65 K HA 0.270 4.581 4.320 -0.015 0.000 0.253 65 K C -0.133 176.377 176.600 -0.151 0.000 0.932 65 K CA -0.431 55.781 56.287 -0.125 0.000 0.799 65 K CB 1.000 33.408 32.500 -0.153 0.000 1.154 65 K HN 0.174 nan 8.250 nan 0.000 0.425 66 N N 3.236 121.890 118.700 -0.077 0.000 3.111 66 N HA 0.121 4.852 4.740 -0.015 0.000 0.302 66 N C -0.900 174.583 175.510 -0.046 0.000 1.317 66 N CA -0.149 52.882 53.050 -0.033 0.000 1.151 66 N CB -0.081 38.435 38.487 0.048 0.000 1.456 66 N HN 0.179 nan 8.380 nan 0.000 0.547 67 L N 1.246 122.344 121.223 -0.207 0.000 2.385 67 L HA 0.506 4.837 4.340 -0.015 0.000 0.273 67 L C -1.189 175.459 176.870 -0.370 0.000 0.990 67 L CA -1.052 53.714 54.840 -0.123 0.000 0.821 67 L CB 1.284 43.298 42.059 -0.074 0.000 1.279 67 L HN 0.215 nan 8.230 nan 0.000 0.412 68 Y N 2.208 122.519 120.300 0.019 0.000 2.512 68 Y HA 0.471 5.015 4.550 -0.011 0.000 0.348 68 Y C -0.178 175.847 175.900 0.208 0.000 0.990 68 Y CA -0.717 57.411 58.100 0.048 0.000 1.033 68 Y CB 2.110 40.465 38.460 -0.174 0.000 1.259 68 Y HN 0.323 nan 8.280 nan 0.000 0.461 69 L N 2.417 123.865 121.223 0.375 0.000 2.410 69 L HA 0.329 4.660 4.340 -0.015 0.000 0.273 69 L C 0.247 177.440 176.870 0.538 0.000 1.152 69 L CA 0.343 55.395 54.840 0.353 0.000 0.855 69 L CB 0.754 42.903 42.059 0.149 0.000 1.129 69 L HN 0.573 nan 8.230 nan 0.000 0.463 70 S N 1.977 117.909 115.700 0.387 0.000 2.549 70 S HA 0.539 5.000 4.470 -0.015 0.000 0.280 70 S C -1.089 173.600 174.600 0.147 0.000 1.109 70 S CA -0.609 57.721 58.200 0.217 0.000 0.905 70 S CB 1.404 64.649 63.200 0.075 0.000 1.081 70 S HN 0.615 nan 8.310 nan 0.000 0.477 71 C N 4.006 123.320 119.300 0.023 0.000 2.298 71 C HA 0.848 5.299 4.460 -0.015 0.000 0.323 71 C C -0.061 174.990 174.990 0.102 0.000 1.284 71 C CA -0.580 58.496 59.018 0.096 0.000 1.577 71 C CB -0.420 27.393 27.740 0.123 0.000 2.249 71 C HN 0.702 nan 8.230 nan 0.000 0.497 72 V N 2.144 122.102 119.914 0.073 0.000 3.114 72 V HA 0.636 4.747 4.120 -0.015 0.000 0.308 72 V C -0.786 175.271 176.094 -0.061 0.000 1.168 72 V CA -0.956 61.370 62.300 0.043 0.000 1.015 72 V CB 1.545 33.352 31.823 -0.027 0.000 1.050 72 V HN 0.657 nan 8.190 nan 0.000 0.433 73 L N 2.495 123.695 121.223 -0.039 0.000 2.361 73 L HA 0.656 4.987 4.340 -0.015 0.000 0.278 73 L C 0.560 177.362 176.870 -0.113 0.000 1.113 73 L CA 0.429 55.179 54.840 -0.150 0.000 0.849 73 L CB 0.751 42.764 42.059 -0.076 0.000 1.155 73 L HN 1.060 nan 8.230 nan 0.000 0.452 74 K N 2.019 122.339 120.400 -0.134 0.000 2.613 74 K HA 0.347 4.658 4.320 -0.015 0.000 0.248 74 K C -0.101 176.452 176.600 -0.079 0.000 0.959 74 K CA -0.515 55.722 56.287 -0.083 0.000 0.855 74 K CB 0.972 33.435 32.500 -0.061 0.000 1.143 74 K HN 0.712 nan 8.250 nan 0.000 0.437 75 D N 2.524 122.887 120.400 -0.061 0.000 2.775 75 D HA -0.122 4.509 4.640 -0.015 0.000 0.235 75 D C -0.393 175.869 176.300 -0.063 0.000 1.120 75 D CA 1.704 55.674 54.000 -0.050 0.000 0.708 75 D CB -1.097 39.680 40.800 -0.037 0.000 1.084 75 D HN 0.851 nan 8.370 nan 0.000 0.434 76 D N -3.001 117.352 120.400 -0.077 0.000 2.772 76 D HA -0.189 4.442 4.640 -0.015 0.000 0.233 76 D C 0.145 176.363 176.300 -0.137 0.000 1.143 76 D CA 1.813 55.761 54.000 -0.088 0.000 0.700 76 D CB -1.698 39.072 40.800 -0.051 0.000 1.076 76 D HN 0.779 nan 8.370 nan 0.000 0.430 77 K N -0.606 119.670 120.400 -0.207 0.000 2.550 77 K HA 0.587 4.898 4.320 -0.015 0.000 0.252 77 K C -3.173 173.123 176.600 -0.506 0.000 0.943 77 K CA -1.431 54.665 56.287 -0.319 0.000 0.806 77 K CB 1.626 34.028 32.500 -0.162 0.000 1.289 77 K HN -0.219 nan 8.250 nan 0.000 0.435 78 P HA 0.241 nan 4.420 nan 0.000 0.263 78 P C -0.494 176.458 177.300 -0.581 0.000 1.195 78 P CA 0.306 62.661 63.100 -1.242 0.000 0.762 78 P CB 0.803 31.193 31.700 -2.182 0.000 0.799 79 T N 3.513 117.869 114.554 -0.330 0.000 2.912 79 T HA 0.424 4.765 4.350 -0.015 0.000 0.299 79 T C -0.649 174.063 174.700 0.020 0.000 1.052 79 T CA -0.475 61.576 62.100 -0.081 0.000 0.996 79 T CB 1.045 69.877 68.868 -0.060 0.000 1.070 79 T HN 0.109 nan 8.240 nan 0.000 0.465 80 L N 3.820 125.112 121.223 0.114 0.000 2.375 80 L HA 0.706 5.037 4.340 -0.015 0.000 0.271 80 L C -0.205 176.746 176.870 0.136 0.000 1.107 80 L CA 0.365 55.301 54.840 0.160 0.000 0.806 80 L CB 0.754 42.926 42.059 0.188 0.000 1.146 80 L HN 0.855 nan 8.230 nan 0.000 0.447 81 Q N 3.548 123.436 119.800 0.148 0.000 2.702 81 Q HA 0.396 4.727 4.340 -0.015 0.000 0.289 81 Q C -2.163 173.940 176.000 0.173 0.000 0.923 81 Q CA -1.029 54.855 55.803 0.135 0.000 0.787 81 Q CB 0.925 29.712 28.738 0.082 0.000 1.476 81 Q HN 0.450 nan 8.270 nan 0.000 0.402 82 L N 1.967 123.309 121.223 0.197 0.000 2.292 82 L HA 0.530 4.861 4.340 -0.015 0.000 0.284 82 L C -0.221 176.799 176.870 0.249 0.000 1.065 82 L CA 0.255 55.247 54.840 0.254 0.000 0.806 82 L CB 1.085 43.333 42.059 0.314 0.000 1.175 82 L HN 0.901 nan 8.230 nan 0.000 0.431 83 E N 1.417 121.775 120.200 0.264 0.000 2.266 83 E HA 0.399 4.740 4.350 -0.015 0.000 0.268 83 E C -1.109 175.630 176.600 0.231 0.000 0.879 83 E CA -0.488 56.039 56.400 0.212 0.000 0.762 83 E CB 1.889 31.752 29.700 0.271 0.000 1.199 83 E HN 0.549 nan 8.360 nan 0.000 0.422 84 S N 1.588 117.388 115.700 0.168 0.000 2.562 84 S HA 0.476 4.937 4.470 -0.015 0.000 0.275 84 S C -0.461 174.181 174.600 0.070 0.000 1.281 84 S CA -0.602 57.684 58.200 0.143 0.000 1.045 84 S CB 1.145 64.427 63.200 0.138 0.000 0.962 84 S HN 0.444 nan 8.310 nan 0.000 0.503 85 V N 0.036 119.961 119.914 0.018 0.000 3.160 85 V HA 0.579 4.690 4.120 -0.015 0.000 0.310 85 V C -0.569 175.547 176.094 0.035 0.000 1.181 85 V CA -1.228 61.015 62.300 -0.094 0.000 1.047 85 V CB 1.766 33.227 31.823 -0.604 0.000 1.068 85 V HN 0.687 nan 8.190 nan 0.000 0.441 86 D N 2.926 123.401 120.400 0.126 0.000 2.412 86 D HA 0.214 4.845 4.640 -0.015 0.000 0.257 86 D C -1.483 174.940 176.300 0.205 0.000 1.217 86 D CA -1.170 52.931 54.000 0.169 0.000 0.897 86 D CB 1.980 42.898 40.800 0.197 0.000 1.132 86 D HN 0.514 nan 8.370 nan 0.000 0.493 87 P HA -0.150 nan 4.420 nan 0.000 0.221 87 P C 0.919 178.295 177.300 0.127 0.000 1.145 87 P CA 1.423 64.599 63.100 0.126 0.000 0.795 87 P CB 0.130 31.876 31.700 0.077 0.000 0.775 88 K N -0.110 120.356 120.400 0.110 0.000 2.243 88 K HA 0.028 4.339 4.320 -0.015 0.000 0.201 88 K C 1.582 178.210 176.600 0.047 0.000 1.051 88 K CA 1.061 57.391 56.287 0.071 0.000 0.970 88 K CB -1.201 31.327 32.500 0.046 0.000 0.755 88 K HN 0.205 nan 8.250 nan 0.000 0.465 89 N N -0.629 118.106 118.700 0.059 0.000 2.280 89 N HA 0.148 4.880 4.740 -0.015 0.000 0.192 89 N C -0.879 174.395 175.510 -0.393 0.000 1.109 89 N CA 0.072 53.039 53.050 -0.139 0.000 0.855 89 N CB 0.285 38.654 38.487 -0.196 0.000 0.974 89 N HN 0.521 nan 8.380 nan 0.000 0.482 90 Y N 0.601 120.887 120.300 -0.023 0.000 2.536 90 Y HA 0.472 5.014 4.550 -0.013 0.000 0.347 90 Y C -1.867 174.055 175.900 0.037 0.000 1.000 90 Y CA -1.924 56.146 58.100 -0.049 0.000 1.051 90 Y CB 1.365 39.758 38.460 -0.111 0.000 1.259 90 Y HN -0.110 nan 8.280 nan 0.000 0.468 91 P HA 0.359 nan 4.420 nan 0.000 0.282 91 P C -1.585 175.666 177.300 -0.081 0.000 1.287 91 P CA -0.713 62.458 63.100 0.118 0.000 0.792 91 P CB 1.257 33.049 31.700 0.154 0.000 1.163 92 K N -3.263 117.053 120.400 -0.140 0.000 2.512 92 K HA 0.645 4.956 4.320 -0.015 0.000 0.263 92 K C 0.708 177.269 176.600 -0.064 0.000 0.966 92 K CA -0.938 55.258 56.287 -0.152 0.000 0.851 92 K CB 1.021 33.345 32.500 -0.292 0.000 1.395 92 K HN 0.139 nan 8.250 nan 0.000 0.440 93 K N 1.199 121.577 120.400 -0.036 0.000 2.097 93 K HA -0.064 4.247 4.320 -0.015 0.000 0.206 93 K C 0.939 177.540 176.600 0.002 0.000 1.049 93 K CA 1.705 57.995 56.287 0.004 0.000 0.933 93 K CB -0.394 32.115 32.500 0.016 0.000 0.717 93 K HN 0.430 nan 8.250 nan 0.000 0.442 94 K N 1.567 121.953 120.400 -0.023 0.000 2.356 94 K HA 0.298 4.609 4.320 -0.015 0.000 0.243 94 K C -0.801 175.795 176.600 -0.006 0.000 1.072 94 K CA -0.554 55.727 56.287 -0.011 0.000 1.014 94 K CB 0.057 32.546 32.500 -0.018 0.000 1.523 94 K HN 0.259 nan 8.250 nan 0.000 0.455 95 M N 1.671 121.289 119.600 0.031 0.000 2.291 95 M HA 0.244 4.715 4.480 -0.015 0.000 0.324 95 M C 0.267 176.660 176.300 0.155 0.000 1.148 95 M CA -0.689 54.677 55.300 0.110 0.000 1.104 95 M CB 0.753 33.418 32.600 0.108 0.000 1.483 95 M HN 0.320 nan 8.290 nan 0.000 0.467 96 E N 0.785 121.161 120.200 0.293 0.000 2.398 96 E HA 0.037 4.378 4.350 -0.015 0.000 0.263 96 E C 0.581 177.201 176.600 0.033 0.000 1.046 96 E CA 0.090 56.575 56.400 0.141 0.000 0.908 96 E CB 0.504 30.280 29.700 0.126 0.000 0.963 96 E HN 0.387 nan 8.360 nan 0.000 0.431 97 K N 2.153 122.501 120.400 -0.087 0.000 2.113 97 K HA -0.232 4.079 4.320 -0.015 0.000 0.208 97 K C 1.698 178.140 176.600 -0.263 0.000 1.047 97 K CA 1.728 57.917 56.287 -0.164 0.000 0.928 97 K CB 0.042 32.425 32.500 -0.195 0.000 0.716 97 K HN 0.528 nan 8.250 nan 0.000 0.446 98 R N -0.958 119.332 120.500 -0.350 0.000 2.237 98 R HA -0.098 4.233 4.340 -0.015 0.000 0.219 98 R C 1.143 177.192 176.300 -0.418 0.000 1.080 98 R CA 1.321 57.161 56.100 -0.433 0.000 0.995 98 R CB -0.364 29.645 30.300 -0.485 0.000 0.875 98 R HN 0.117 nan 8.270 nan 0.000 0.462 99 F N 1.066 120.929 119.950 -0.145 0.000 2.754 99 F HA 0.220 4.737 4.527 -0.016 0.000 0.297 99 F C 0.593 176.320 175.800 -0.122 0.000 1.122 99 F CA -0.446 57.509 58.000 -0.076 0.000 1.400 99 F CB 0.431 39.398 39.000 -0.054 0.000 1.117 99 F HN -0.239 nan 8.300 nan 0.000 0.587 100 V N 1.490 121.337 119.914 -0.112 0.000 2.461 100 V HA 0.153 4.264 4.120 -0.015 0.000 0.275 100 V C -0.402 175.424 176.094 -0.447 0.000 1.047 100 V CA -0.476 61.739 62.300 -0.142 0.000 0.955 100 V CB 0.463 32.234 31.823 -0.086 0.000 0.988 100 V HN -0.110 nan 8.190 nan 0.000 0.471 101 F N 2.473 122.459 119.950 0.060 0.000 2.508 101 F HA 0.471 4.990 4.527 -0.013 0.000 0.325 101 F C 0.496 176.347 175.800 0.086 0.000 1.090 101 F CA -0.791 57.262 58.000 0.088 0.000 0.945 101 F CB 1.435 40.527 39.000 0.153 0.000 1.156 101 F HN 0.404 nan 8.300 nan 0.000 0.463 102 N N 2.088 120.922 118.700 0.224 0.000 2.414 102 N HA 0.173 4.904 4.740 -0.015 0.000 0.256 102 N C -0.833 174.743 175.510 0.109 0.000 1.029 102 N CA -0.734 52.396 53.050 0.134 0.000 0.948 102 N CB 0.969 39.498 38.487 0.069 0.000 1.102 102 N HN 0.447 nan 8.380 nan 0.000 0.496 103 K N 3.667 124.099 120.400 0.053 0.000 2.316 103 K HA 0.270 4.581 4.320 -0.015 0.000 0.289 103 K C -0.905 175.617 176.600 -0.130 0.000 1.070 103 K CA -0.174 56.014 56.287 -0.165 0.000 0.928 103 K CB 0.383 32.840 32.500 -0.070 0.000 1.039 103 K HN 0.504 nan 8.250 nan 0.000 0.480 104 I N 4.126 124.575 120.570 -0.202 0.000 2.362 104 I HA 0.147 4.308 4.170 -0.015 0.000 0.289 104 I C -0.251 175.805 176.117 -0.102 0.000 0.994 104 I CA -0.648 60.600 61.300 -0.086 0.000 1.158 104 I CB 1.796 39.789 38.000 -0.011 0.000 1.315 104 I HN 0.536 nan 8.210 nan 0.000 0.451 105 E N 6.642 126.814 120.200 -0.047 0.000 2.052 105 E HA 0.281 4.622 4.350 -0.015 0.000 0.283 105 E C 0.044 176.632 176.600 -0.020 0.000 1.071 105 E CA -0.185 56.197 56.400 -0.030 0.000 0.851 105 E CB 0.976 30.678 29.700 0.002 0.000 1.066 105 E HN 0.511 nan 8.360 nan 0.000 0.396 106 I N 0.693 121.246 120.570 -0.028 0.000 6.024 106 I HA 0.305 4.466 4.170 -0.015 0.000 0.171 106 I C 1.860 177.968 176.117 -0.015 0.000 0.887 106 I CA -0.187 61.099 61.300 -0.024 0.000 2.149 106 I CB -0.890 37.086 38.000 -0.039 0.000 1.345 106 I HN 0.392 nan 8.210 nan 0.000 0.494 107 N N 0.840 119.529 118.700 -0.019 0.000 2.036 107 N HA -0.274 4.458 4.740 -0.015 0.000 0.192 107 N C 1.337 176.847 175.510 0.000 0.000 1.055 107 N CA 3.276 56.320 53.050 -0.011 0.000 0.897 107 N CB -2.077 36.400 38.487 -0.016 0.000 1.071 107 N HN 0.903 nan 8.380 nan 0.000 0.553 108 N N -0.664 118.039 118.700 0.005 0.000 2.232 108 N HA 0.234 4.965 4.740 -0.015 0.000 0.240 108 N C -0.014 175.511 175.510 0.024 0.000 1.307 108 N CA -0.091 52.971 53.050 0.019 0.000 0.859 108 N CB 0.483 38.984 38.487 0.024 0.000 1.260 108 N HN 0.570 nan 8.380 nan 0.000 0.501 109 K N 0.012 120.418 120.400 0.009 0.000 2.211 109 K HA 0.702 5.013 4.320 -0.015 0.000 0.237 109 K C -0.727 175.869 176.600 -0.007 0.000 1.002 109 K CA -0.455 55.839 56.287 0.012 0.000 0.885 109 K CB 2.140 34.635 32.500 -0.009 0.000 1.136 109 K HN 0.199 nan 8.250 nan 0.000 0.448 110 L N 0.861 122.090 121.223 0.010 0.000 2.319 110 L HA 0.490 4.821 4.340 -0.015 0.000 0.267 110 L C -0.109 176.720 176.870 -0.069 0.000 1.011 110 L CA -0.723 54.054 54.840 -0.106 0.000 0.818 110 L CB 1.742 43.693 42.059 -0.180 0.000 1.316 110 L HN 0.503 nan 8.230 nan 0.000 0.432 111 E N 1.008 121.040 120.200 -0.280 0.000 2.331 111 E HA 0.477 4.818 4.350 -0.015 0.000 0.275 111 E C -1.806 174.580 176.600 -0.357 0.000 0.895 111 E CA -0.564 55.779 56.400 -0.095 0.000 0.753 111 E CB 2.810 32.515 29.700 0.009 0.000 1.216 111 E HN 0.238 nan 8.360 nan 0.000 0.434 112 F N 1.505 121.589 119.950 0.223 0.000 2.434 112 F HA 0.254 4.775 4.527 -0.012 0.000 0.355 112 F C 0.326 176.309 175.800 0.305 0.000 1.115 112 F CA -0.610 57.480 58.000 0.151 0.000 1.010 112 F CB 1.500 40.394 39.000 -0.178 0.000 1.234 112 F HN 0.279 nan 8.300 nan 0.000 0.439 113 E N 1.936 122.348 120.200 0.352 0.000 2.204 113 E HA 0.289 4.630 4.350 -0.015 0.000 0.276 113 E C -0.501 176.191 176.600 0.154 0.000 0.974 113 E CA -0.476 55.945 56.400 0.034 0.000 0.815 113 E CB 1.726 31.332 29.700 -0.155 0.000 1.119 113 E HN 0.504 nan 8.360 nan 0.000 0.393 114 S N 2.603 118.342 115.700 0.065 0.000 2.549 114 S HA 0.185 4.647 4.470 -0.015 0.000 0.283 114 S C 0.891 175.393 174.600 -0.164 0.000 1.320 114 S CA 0.353 58.481 58.200 -0.120 0.000 1.058 114 S CB 1.070 64.301 63.200 0.051 0.000 0.882 114 S HN 0.597 nan 8.310 nan 0.000 0.498 115 A N 4.100 126.754 122.820 -0.275 0.000 1.929 115 A HA -0.018 4.293 4.320 -0.015 0.000 0.216 115 A C 2.076 179.501 177.584 -0.264 0.000 1.176 115 A CA 1.469 53.383 52.037 -0.205 0.000 0.628 115 A CB -0.854 18.030 19.000 -0.193 0.000 0.816 115 A HN 0.859 nan 8.150 nan 0.000 0.444 116 Q N -1.042 118.515 119.800 -0.406 0.000 2.084 116 Q HA -0.048 4.283 4.340 -0.015 0.000 0.202 116 Q C -0.641 174.818 176.000 -0.901 0.000 0.978 116 Q CA 1.263 56.647 55.803 -0.698 0.000 0.844 116 Q CB -0.128 28.057 28.738 -0.922 0.000 0.898 116 Q HN 0.548 nan 8.270 nan 0.000 0.426 117 F N 0.926 120.793 119.950 -0.138 0.000 2.434 117 F HA 0.425 4.943 4.527 -0.015 0.000 0.367 117 F C -2.159 173.669 175.800 0.046 0.000 1.093 117 F CA -3.082 54.862 58.000 -0.092 0.000 1.085 117 F CB 1.251 40.082 39.000 -0.281 0.000 1.322 117 F HN -0.089 nan 8.300 nan 0.000 0.452 118 P HA 0.008 nan 4.420 nan 0.000 0.264 118 P C -0.122 177.298 177.300 0.201 0.000 1.183 118 P CA 0.648 63.814 63.100 0.109 0.000 0.763 118 P CB 0.325 32.072 31.700 0.079 0.000 0.807 119 N N -1.443 117.264 118.700 0.012 0.000 2.878 119 N HA -0.198 4.533 4.740 -0.015 0.000 0.247 119 N C -1.153 174.244 175.510 -0.189 0.000 1.021 119 N CA 0.918 53.937 53.050 -0.052 0.000 0.873 119 N CB -1.911 36.627 38.487 0.086 0.000 1.128 119 N HN 0.459 nan 8.380 nan 0.000 0.571 120 W N 0.601 121.737 121.300 -0.274 0.000 2.478 120 W HA 0.630 5.280 4.660 -0.017 0.000 0.318 120 W C -0.150 176.170 176.519 -0.332 0.000 1.062 120 W CA -0.306 56.962 57.345 -0.129 0.000 1.210 120 W CB 0.540 30.014 29.460 0.022 0.000 1.325 120 W HN -0.067 nan 8.180 nan 0.000 0.496 121 Y N 2.391 122.839 120.300 0.247 0.000 2.570 121 Y HA 0.504 5.045 4.550 -0.016 0.000 0.345 121 Y C 0.426 176.422 175.900 0.159 0.000 1.014 121 Y CA -1.486 56.742 58.100 0.213 0.000 1.063 121 Y CB 1.198 39.724 38.460 0.110 0.000 1.272 121 Y HN 0.059 nan 8.280 nan 0.000 0.477 122 I N 2.400 123.167 120.570 0.328 0.000 2.598 122 I HA 0.116 4.277 4.170 -0.015 0.000 0.284 122 I C -0.223 175.986 176.117 0.153 0.000 1.140 122 I CA 0.764 62.128 61.300 0.108 0.000 1.420 122 I CB 0.212 38.131 38.000 -0.135 0.000 1.387 122 I HN 0.562 nan 8.210 nan 0.000 0.553 123 S N 3.449 119.048 115.700 -0.168 0.000 2.627 123 S HA 0.715 5.176 4.470 -0.015 0.000 0.283 123 S C -0.281 174.090 174.600 -0.382 0.000 1.127 123 S CA -0.828 57.177 58.200 -0.325 0.000 0.863 123 S CB 2.278 65.022 63.200 -0.760 0.000 1.121 123 S HN 0.738 nan 8.310 nan 0.000 0.479 124 T N -1.863 112.626 114.554 -0.107 0.000 2.901 124 T HA 0.762 5.103 4.350 -0.015 0.000 0.293 124 T C -0.273 174.592 174.700 0.275 0.000 1.084 124 T CA -0.719 61.472 62.100 0.151 0.000 1.008 124 T CB 1.686 70.604 68.868 0.084 0.000 1.170 124 T HN 0.419 nan 8.240 nan 0.000 0.509 125 S N -0.289 115.602 115.700 0.317 0.000 2.672 125 S HA 0.257 4.718 4.470 -0.015 0.000 0.276 125 S C 1.169 175.829 174.600 0.100 0.000 1.207 125 S CA -0.659 57.670 58.200 0.215 0.000 1.002 125 S CB 1.085 64.380 63.200 0.157 0.000 0.998 125 S HN 0.723 nan 8.310 nan 0.000 0.542 126 Q N 0.933 120.777 119.800 0.074 0.000 2.167 126 Q HA 0.087 4.418 4.340 -0.015 0.000 0.202 126 Q C 0.892 176.933 176.000 0.069 0.000 0.970 126 Q CA 0.799 56.635 55.803 0.056 0.000 0.855 126 Q CB -0.671 28.093 28.738 0.043 0.000 0.911 126 Q HN 0.719 nan 8.270 nan 0.000 0.438 127 A N 1.387 124.243 122.820 0.061 0.000 2.386 127 A HA 0.151 4.462 4.320 -0.015 0.000 0.248 127 A C -0.050 177.574 177.584 0.067 0.000 1.082 127 A CA -0.286 51.786 52.037 0.059 0.000 0.789 127 A CB 0.257 19.279 19.000 0.037 0.000 1.025 127 A HN 0.082 nan 8.150 nan 0.000 0.490 128 E N 0.257 120.502 120.200 0.076 0.000 2.354 128 E HA 0.267 4.608 4.350 -0.015 0.000 0.269 128 E C 0.381 177.013 176.600 0.052 0.000 1.036 128 E CA 0.550 56.998 56.400 0.079 0.000 0.876 128 E CB 0.292 30.054 29.700 0.103 0.000 1.009 128 E HN 0.691 nan 8.360 nan 0.000 0.416 129 N N 1.862 120.588 118.700 0.044 0.000 2.782 129 N HA -0.157 4.574 4.740 -0.015 0.000 0.251 129 N C -1.086 174.448 175.510 0.040 0.000 1.101 129 N CA 0.768 53.840 53.050 0.037 0.000 0.764 129 N CB -0.546 37.960 38.487 0.033 0.000 1.122 129 N HN 0.366 nan 8.380 nan 0.000 0.561 130 M N -0.096 119.535 119.600 0.051 0.000 2.471 130 M HA 0.484 4.956 4.480 -0.015 0.000 0.309 130 M C -1.952 174.405 176.300 0.095 0.000 1.186 130 M CA -1.886 53.448 55.300 0.057 0.000 1.008 130 M CB -0.003 32.625 32.600 0.047 0.000 1.551 130 M HN -0.162 nan 8.290 nan 0.000 0.477 131 P HA 0.219 nan 4.420 nan 0.000 0.275 131 P C -0.489 176.984 177.300 0.287 0.000 1.228 131 P CA -0.451 62.739 63.100 0.149 0.000 0.786 131 P CB 0.382 32.153 31.700 0.118 0.000 0.927 132 V N 3.922 123.986 119.914 0.250 0.000 2.614 132 V HA 0.300 4.411 4.120 -0.015 0.000 0.291 132 V C 0.332 176.639 176.094 0.354 0.000 1.049 132 V CA 0.668 63.128 62.300 0.267 0.000 1.038 132 V CB -0.776 31.128 31.823 0.134 0.000 0.980 132 V HN 0.543 nan 8.190 nan 0.000 0.481 133 F N 3.387 123.410 119.950 0.122 0.000 2.754 133 F HA 0.756 5.271 4.527 -0.019 0.000 0.320 133 F C -1.268 174.644 175.800 0.187 0.000 1.156 133 F CA -1.927 56.154 58.000 0.135 0.000 0.950 133 F CB 1.323 40.396 39.000 0.121 0.000 1.388 133 F HN 0.232 nan 8.300 nan 0.000 0.485 134 L N 2.039 123.418 121.223 0.260 0.000 2.255 134 L HA 0.739 5.070 4.340 -0.015 0.000 0.289 134 L C 0.042 177.196 176.870 0.473 0.000 1.046 134 L CA -0.109 54.903 54.840 0.286 0.000 0.816 134 L CB 0.485 42.745 42.059 0.334 0.000 1.197 134 L HN 0.926 nan 8.230 nan 0.000 0.427 135 G N 2.344 111.280 108.800 0.225 0.000 2.379 135 G HA2 0.466 4.417 3.960 -0.015 0.000 0.327 135 G HA3 0.466 4.417 3.960 -0.015 0.000 0.327 135 G C 0.574 175.342 174.900 -0.219 0.000 1.145 135 G CA -0.216 44.991 45.100 0.179 0.000 0.905 135 G HN 0.758 nan 8.290 nan 0.000 0.466 136 G N 0.096 108.312 108.800 -0.974 0.000 3.088 136 G HA2 0.360 4.311 3.960 -0.015 0.000 0.212 136 G HA3 0.360 4.311 3.960 -0.015 0.000 0.212 136 G C 0.689 175.171 174.900 -0.696 0.000 1.173 136 G CA 0.840 44.867 45.100 -1.789 0.000 0.779 136 G HN 0.985 nan 8.290 nan 0.000 0.540 137 T N -2.582 111.783 114.554 -0.316 0.000 2.893 137 T HA 0.647 4.988 4.350 -0.015 0.000 0.293 137 T C -0.735 173.905 174.700 -0.100 0.000 1.027 137 T CA -0.845 61.160 62.100 -0.159 0.000 0.988 137 T CB 2.992 71.788 68.868 -0.119 0.000 1.043 137 T HN -0.031 nan 8.240 nan 0.000 0.461 138 K N 0.848 121.183 120.400 -0.108 0.000 2.168 138 K HA 0.642 4.953 4.320 -0.015 0.000 0.239 138 K C 0.687 177.216 176.600 -0.119 0.000 0.999 138 K CA -0.368 55.817 56.287 -0.170 0.000 0.900 138 K CB 0.886 33.231 32.500 -0.259 0.000 1.111 138 K HN 1.184 nan 8.250 nan 0.000 0.452 139 G N 0.746 109.468 108.800 -0.130 0.000 2.247 139 G HA2 -0.140 3.811 3.960 -0.015 0.000 0.260 139 G HA3 -0.140 3.811 3.960 -0.015 0.000 0.260 139 G C 0.096 174.958 174.900 -0.063 0.000 0.852 139 G CA 0.517 45.563 45.100 -0.090 0.000 1.281 139 G HN 0.821 nan 8.290 nan 0.000 0.378 140 G N 0.469 109.236 108.800 -0.055 0.000 2.772 140 G HA2 0.571 4.523 3.960 -0.015 0.000 0.284 140 G HA3 0.571 4.523 3.960 -0.015 0.000 0.284 140 G C 0.597 175.486 174.900 -0.018 0.000 1.217 140 G CA 0.539 45.621 45.100 -0.031 0.000 0.831 140 G HN 0.379 nan 8.290 nan 0.000 0.523 141 Q N 0.268 120.069 119.800 0.001 0.000 2.119 141 Q HA 0.101 4.432 4.340 -0.015 0.000 0.201 141 Q C 0.186 176.205 176.000 0.031 0.000 0.972 141 Q CA 1.160 56.971 55.803 0.014 0.000 0.847 141 Q CB 0.003 28.754 28.738 0.021 0.000 0.903 141 Q HN 0.445 nan 8.270 nan 0.000 0.433 142 D N 0.098 120.531 120.400 0.054 0.000 2.313 142 D HA 0.225 4.856 4.640 -0.015 0.000 0.247 142 D C -0.125 176.172 176.300 -0.005 0.000 1.094 142 D CA -0.230 53.823 54.000 0.088 0.000 0.925 142 D CB 1.053 41.981 40.800 0.215 0.000 1.188 142 D HN 0.072 nan 8.370 nan 0.000 0.430 143 I N 0.946 121.495 120.570 -0.035 0.000 2.342 143 I HA 0.073 4.234 4.170 -0.015 0.000 0.291 143 I C 1.430 177.424 176.117 -0.205 0.000 1.010 143 I CA -0.158 61.054 61.300 -0.145 0.000 1.308 143 I CB 1.217 39.107 38.000 -0.183 0.000 1.400 143 I HN 0.408 nan 8.210 nan 0.000 0.488 144 T N -0.469 113.955 114.554 -0.217 0.000 3.003 144 T HA 0.192 4.533 4.350 -0.015 0.000 0.261 144 T C 0.017 174.660 174.700 -0.095 0.000 1.003 144 T CA -0.404 61.623 62.100 -0.122 0.000 0.917 144 T CB -0.273 68.482 68.868 -0.189 0.000 1.084 144 T HN 0.597 nan 8.240 nan 0.000 0.522 145 D N 0.482 120.686 120.400 -0.327 0.000 2.269 145 D HA 0.670 5.301 4.640 -0.015 0.000 0.244 145 D C -0.853 175.135 176.300 -0.520 0.000 0.992 145 D CA -0.784 53.095 54.000 -0.202 0.000 0.894 145 D CB 0.918 41.662 40.800 -0.093 0.000 1.248 145 D HN 0.195 nan 8.370 nan 0.000 0.468 146 F N -1.159 118.798 119.950 0.010 0.000 2.726 146 F HA 0.692 5.208 4.527 -0.019 0.000 0.324 146 F C 0.102 175.917 175.800 0.024 0.000 1.140 146 F CA -0.873 57.147 58.000 0.033 0.000 0.964 146 F CB 2.063 41.127 39.000 0.108 0.000 1.399 146 F HN 0.462 nan 8.300 nan 0.000 0.491 147 T N -0.782 113.916 114.554 0.240 0.000 2.916 147 T HA 0.725 5.066 4.350 -0.015 0.000 0.292 147 T C -0.956 173.819 174.700 0.125 0.000 1.055 147 T CA -0.760 61.425 62.100 0.141 0.000 1.009 147 T CB 2.042 70.963 68.868 0.087 0.000 1.118 147 T HN 0.786 nan 8.240 nan 0.000 0.497 148 M N 1.484 121.115 119.600 0.051 0.000 2.535 148 M HA 0.652 5.123 4.480 -0.015 0.000 0.314 148 M C -1.902 174.338 176.300 -0.100 0.000 1.153 148 M CA -0.553 54.717 55.300 -0.049 0.000 0.924 148 M CB 2.108 34.625 32.600 -0.139 0.000 1.710 148 M HN 0.719 nan 8.290 nan 0.000 0.451 149 Q N 2.784 122.503 119.800 -0.135 0.000 2.337 149 Q HA 0.532 4.863 4.340 -0.015 0.000 0.270 149 Q C -1.714 174.207 176.000 -0.132 0.000 1.043 149 Q CA -0.247 55.526 55.803 -0.050 0.000 0.794 149 Q CB 2.045 30.809 28.738 0.043 0.000 1.281 149 Q HN 0.596 nan 8.270 nan 0.000 0.446 150 F N 1.015 121.007 119.950 0.071 0.000 2.418 150 F HA 0.537 5.056 4.527 -0.013 0.000 0.341 150 F C 0.557 176.389 175.800 0.054 0.000 1.120 150 F CA -0.737 57.304 58.000 0.069 0.000 1.232 150 F CB 0.786 39.824 39.000 0.064 0.000 1.175 150 F HN 0.303 nan 8.300 nan 0.000 0.569 151 V N -1.023 119.024 119.914 0.222 0.000 2.876 151 V HA 0.395 4.506 4.120 -0.015 0.000 0.312 151 V C 0.501 176.671 176.094 0.127 0.000 1.085 151 V CA -0.539 61.843 62.300 0.136 0.000 0.945 151 V CB 1.263 33.131 31.823 0.076 0.000 1.017 151 V HN 0.836 nan 8.190 nan 0.000 0.428 152 S N 1.785 117.539 115.700 0.089 0.000 2.461 152 S HA -0.117 4.344 4.470 -0.015 0.000 0.246 152 S C 1.043 175.678 174.600 0.058 0.000 1.007 152 S CA 1.160 59.400 58.200 0.067 0.000 0.976 152 S CB -0.766 62.462 63.200 0.046 0.000 0.763 152 S HN 2.620 nan 8.310 nan 0.000 0.508 153 S N 0.000 115.733 115.700 0.056 0.000 2.498 153 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 153 S CA 0.000 58.227 58.200 0.045 0.000 1.107 153 S CB 0.000 63.232 63.200 0.053 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517