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 3nbk_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMTGAVCPGS FDPVTLGHVD IFERAAAQFD EVVVAILVNP AKTGMFDLDE DATA SEQUENCE RIAMVKESTT HLPNLRVQVG HGLVVDFVRS CGMTAIVKGL RTGTDFEYEL DATA SEQUENCE QMAQMNKHIA GVDTFFVATA PRYSFVSSSL AKEVAMLGGD VSELLPEPVN DATA SEQUENCE RRLRDRLN 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.329 175.328 0.002 0.000 0.993 0 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 0 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 1 M N 2.862 122.509 119.600 0.079 0.000 2.162 1 M HA 0.217 4.698 4.480 0.001 0.000 0.356 1 M C 0.961 177.300 176.300 0.064 0.000 1.303 1 M CA 0.344 55.681 55.300 0.061 0.000 1.116 1 M CB 0.700 33.322 32.600 0.037 0.000 1.632 1 M HN 0.193 nan 8.290 nan 0.000 0.469 2 T N 0.419 115.024 114.554 0.085 0.000 2.952 2 T HA 0.947 5.297 4.350 0.001 0.000 0.286 2 T C 0.074 174.890 174.700 0.193 0.000 1.024 2 T CA -0.761 61.425 62.100 0.144 0.000 1.029 2 T CB 2.349 71.298 68.868 0.135 0.000 1.094 2 T HN 0.818 nan 8.240 nan 0.000 0.515 3 G N -0.715 108.239 108.800 0.256 0.000 2.733 3 G HA2 0.707 4.667 3.960 0.001 0.000 0.297 3 G HA3 0.707 4.667 3.960 0.001 0.000 0.297 3 G C -1.523 173.268 174.900 -0.182 0.000 1.452 3 G CA -0.449 44.699 45.100 0.079 0.000 0.940 3 G HN 1.101 nan 8.290 nan 0.000 0.547 4 A N 0.541 123.102 122.820 -0.432 0.000 2.475 4 A HA 0.869 5.189 4.320 0.001 0.000 0.301 4 A C -0.914 176.514 177.584 -0.261 0.000 1.059 4 A CA -0.648 51.045 52.037 -0.574 0.000 0.710 4 A CB 2.068 20.291 19.000 -1.294 0.000 1.288 4 A HN 1.381 nan 8.150 nan 0.000 0.408 5 V N 0.415 120.245 119.914 -0.139 0.000 2.427 5 V HA 0.325 4.445 4.120 0.001 0.000 0.286 5 V C -0.397 175.688 176.094 -0.015 0.000 1.034 5 V CA -0.458 61.833 62.300 -0.015 0.000 0.893 5 V CB 1.228 33.121 31.823 0.117 0.000 0.982 5 V HN 0.929 nan 8.190 nan 0.000 0.452 6 C N 7.719 127.028 119.300 0.015 0.000 2.206 6 C HA 0.464 4.924 4.460 0.001 0.000 0.324 6 C C -2.106 173.009 174.990 0.209 0.000 1.120 6 C CA -1.184 57.921 59.018 0.145 0.000 1.546 6 C CB 0.026 27.924 27.740 0.263 0.000 2.023 6 C HN 0.658 nan 8.230 nan 0.000 0.448 7 P HA 0.704 nan 4.420 nan 0.000 0.285 7 P C -0.109 177.154 177.300 -0.062 0.000 1.269 7 P CA 0.435 63.558 63.100 0.039 0.000 0.844 7 P CB 2.122 33.785 31.700 -0.062 0.000 1.094 8 G N -0.363 108.260 108.800 -0.294 0.000 2.322 8 G HA2 0.293 4.254 3.960 0.001 0.000 0.295 8 G HA3 0.293 4.254 3.960 0.001 0.000 0.295 8 G C 0.338 174.803 174.900 -0.725 0.000 1.369 8 G CA 0.079 44.686 45.100 -0.821 0.000 0.821 8 G HN 0.394 nan 8.290 nan 0.000 0.536 9 S N -1.281 114.033 115.700 -0.642 0.000 2.470 9 S HA 0.230 4.700 4.470 0.001 0.000 0.222 9 S C 0.939 175.442 174.600 -0.162 0.000 1.024 9 S CA 0.973 59.001 58.200 -0.286 0.000 0.931 9 S CB -0.332 62.780 63.200 -0.147 0.000 0.791 9 S HN 1.494 nan 8.310 nan 0.000 0.513 10 F N 1.996 121.889 119.950 -0.094 0.000 2.738 10 F HA -0.132 4.395 4.527 0.001 0.000 0.232 10 F C 0.061 175.865 175.800 0.007 0.000 1.025 10 F CA 0.509 58.446 58.000 -0.104 0.000 0.895 10 F CB -2.150 36.774 39.000 -0.128 0.000 0.839 10 F HN 0.344 nan 8.300 nan 0.000 0.850 11 D N 1.459 121.968 120.400 0.181 0.000 2.517 11 D HA 0.334 4.974 4.640 0.001 0.000 0.301 11 D C -2.569 173.904 176.300 0.289 0.000 1.202 11 D CA -1.787 52.357 54.000 0.239 0.000 0.910 11 D CB 1.158 42.070 40.800 0.188 0.000 1.021 11 D HN 0.071 nan 8.370 nan 0.000 0.499 12 P HA 0.212 nan 4.420 nan 0.000 0.285 12 P C -0.153 177.267 177.300 0.201 0.000 1.285 12 P CA -0.794 62.369 63.100 0.106 0.000 0.854 12 P CB 1.467 33.101 31.700 -0.111 0.000 1.180 13 V N 1.117 121.142 119.914 0.185 0.000 2.694 13 V HA 0.127 4.247 4.120 0.001 0.000 0.306 13 V C 0.483 176.708 176.094 0.218 0.000 1.054 13 V CA 1.113 63.601 62.300 0.313 0.000 1.161 13 V CB -0.038 31.855 31.823 0.117 0.000 0.916 13 V HN 0.946 nan 8.190 nan 0.000 0.490 14 T N 4.239 118.963 114.554 0.283 0.000 2.938 14 T HA 0.457 4.807 4.350 0.001 0.000 0.285 14 T C 0.971 175.532 174.700 -0.232 0.000 1.028 14 T CA -0.685 61.365 62.100 -0.082 0.000 1.005 14 T CB 1.311 70.026 68.868 -0.254 0.000 1.157 14 T HN 0.439 nan 8.240 nan 0.000 0.550 15 L N 0.613 121.605 121.223 -0.384 0.000 2.275 15 L HA 0.139 4.479 4.340 0.001 0.000 0.215 15 L C 2.838 179.328 176.870 -0.634 0.000 1.119 15 L CA 1.215 55.665 54.840 -0.651 0.000 0.790 15 L CB -0.873 40.477 42.059 -1.183 0.000 0.919 15 L HN 1.024 nan 8.230 nan 0.000 0.443 16 G N -0.722 107.804 108.800 -0.457 0.000 2.421 16 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 16 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 16 G C 1.204 175.918 174.900 -0.311 0.000 1.171 16 G CA 0.765 45.684 45.100 -0.301 0.000 0.775 16 G HN 0.444 nan 8.290 nan 0.000 0.543 17 H N -0.502 118.390 119.070 -0.297 0.000 2.321 17 H HA -0.018 4.539 4.556 0.001 0.000 0.300 17 H C 2.766 177.456 175.328 -1.064 0.000 1.087 17 H CA 0.889 56.609 56.048 -0.546 0.000 1.319 17 H CB 0.043 29.572 29.762 -0.389 0.000 1.379 17 H HN 0.205 nan 8.280 nan 0.000 0.501 18 V N 0.939 120.485 119.914 -0.613 0.000 2.407 18 V HA -0.265 3.855 4.120 0.001 0.000 0.248 18 V C 2.040 178.015 176.094 -0.199 0.000 1.055 18 V CA 2.094 64.147 62.300 -0.412 0.000 1.049 18 V CB -0.422 31.319 31.823 -0.136 0.000 0.662 18 V HN 0.482 nan 8.190 nan 0.000 0.455 19 D N 0.109 120.405 120.400 -0.173 0.000 2.116 19 D HA -0.192 4.448 4.640 0.001 0.000 0.193 19 D C 1.902 178.204 176.300 0.003 0.000 0.998 19 D CA 1.479 55.466 54.000 -0.022 0.000 0.836 19 D CB -0.076 40.749 40.800 0.041 0.000 0.951 19 D HN 0.279 nan 8.370 nan 0.000 0.449 20 I N 0.017 120.550 120.570 -0.062 0.000 2.252 20 I HA -0.179 3.992 4.170 0.001 0.000 0.245 20 I C 2.278 178.483 176.117 0.147 0.000 1.102 20 I CA 0.872 62.194 61.300 0.036 0.000 1.385 20 I CB -1.435 36.595 38.000 0.050 0.000 1.064 20 I HN 0.170 nan 8.210 nan 0.000 0.414 21 F N 1.420 121.401 119.950 0.051 0.000 2.126 21 F HA -0.233 4.294 4.527 0.001 0.000 0.299 21 F C 2.556 178.355 175.800 -0.002 0.000 1.096 21 F CA 0.824 58.822 58.000 -0.003 0.000 1.255 21 F CB -0.399 38.565 39.000 -0.060 0.000 0.997 21 F HN 0.173 nan 8.300 nan 0.000 0.479 22 E N 0.227 120.546 120.200 0.198 0.000 2.077 22 E HA -0.184 4.166 4.350 0.001 0.000 0.193 22 E C 2.303 178.971 176.600 0.113 0.000 0.989 22 E CA 0.799 57.275 56.400 0.125 0.000 0.800 22 E CB -0.076 29.706 29.700 0.136 0.000 0.746 22 E HN 0.289 nan 8.360 nan 0.000 0.452 23 R N 0.526 121.099 120.500 0.121 0.000 2.066 23 R HA -0.047 4.293 4.340 0.001 0.000 0.232 23 R C 2.272 178.663 176.300 0.152 0.000 1.131 23 R CA 1.229 57.398 56.100 0.116 0.000 0.955 23 R CB -0.975 29.394 30.300 0.115 0.000 0.851 23 R HN 0.157 nan 8.270 nan 0.000 0.432 24 A N 1.664 124.597 122.820 0.187 0.000 1.902 24 A HA -0.059 4.261 4.320 0.001 0.000 0.217 24 A C 2.434 180.167 177.584 0.248 0.000 1.181 24 A CA 1.946 54.132 52.037 0.249 0.000 0.623 24 A CB -0.648 18.429 19.000 0.127 0.000 0.818 24 A HN 0.360 nan 8.150 nan 0.000 0.443 25 A N -0.428 122.475 122.820 0.138 0.000 2.015 25 A HA 0.224 4.545 4.320 0.001 0.000 0.219 25 A C 2.354 179.983 177.584 0.076 0.000 1.163 25 A CA 1.793 53.880 52.037 0.084 0.000 0.646 25 A CB -0.742 18.270 19.000 0.019 0.000 0.806 25 A HN 1.044 nan 8.150 nan 0.000 0.448 26 A N -1.669 121.195 122.820 0.074 0.000 2.066 26 A HA -0.016 4.304 4.320 0.001 0.000 0.218 26 A C 1.928 179.512 177.584 -0.001 0.000 1.157 26 A CA 1.292 53.350 52.037 0.035 0.000 0.670 26 A CB -0.086 18.934 19.000 0.034 0.000 0.804 26 A HN 0.450 nan 8.150 nan 0.000 0.453 27 Q N -2.073 117.732 119.800 0.009 0.000 2.245 27 Q HA 0.340 4.680 4.340 0.001 0.000 0.236 27 Q C -0.936 174.805 176.000 -0.432 0.000 0.842 27 Q CA 0.240 55.927 55.803 -0.194 0.000 0.945 27 Q CB 0.617 29.206 28.738 -0.249 0.000 1.122 27 Q HN 0.585 nan 8.270 nan 0.000 0.506 28 F N 0.207 120.123 119.950 -0.056 0.000 2.577 28 F HA 0.310 4.838 4.527 0.000 0.000 0.318 28 F C 1.160 176.937 175.800 -0.038 0.000 1.065 28 F CA -0.949 57.018 58.000 -0.055 0.000 0.929 28 F CB 1.553 40.517 39.000 -0.059 0.000 1.237 28 F HN -0.252 nan 8.300 nan 0.000 0.468 29 D N 0.669 121.155 120.400 0.144 0.000 2.117 29 D HA -0.086 4.555 4.640 0.001 0.000 0.197 29 D C -0.075 176.265 176.300 0.066 0.000 0.987 29 D CA 1.564 55.608 54.000 0.074 0.000 0.829 29 D CB 0.288 41.121 40.800 0.055 0.000 0.961 29 D HN 0.595 nan 8.370 nan 0.000 0.460 30 E N -0.348 119.901 120.200 0.081 0.000 2.317 30 E HA 0.516 4.867 4.350 0.001 0.000 0.270 30 E C -1.124 175.481 176.600 0.008 0.000 0.885 30 E CA -0.643 55.773 56.400 0.028 0.000 0.760 30 E CB 3.383 33.086 29.700 0.004 0.000 1.227 30 E HN -0.261 nan 8.360 nan 0.000 0.434 31 V N 2.002 121.895 119.914 -0.035 0.000 2.656 31 V HA 0.397 4.517 4.120 0.001 0.000 0.307 31 V C -0.689 175.343 176.094 -0.102 0.000 1.051 31 V CA -0.828 61.421 62.300 -0.084 0.000 0.893 31 V CB 2.043 33.816 31.823 -0.082 0.000 0.999 31 V HN 0.424 nan 8.190 nan 0.000 0.426 32 V N 4.654 124.515 119.914 -0.089 0.000 2.409 32 V HA 0.413 4.533 4.120 0.001 0.000 0.291 32 V C -0.170 175.852 176.094 -0.120 0.000 1.020 32 V CA -0.720 61.547 62.300 -0.055 0.000 0.848 32 V CB 1.869 33.749 31.823 0.096 0.000 0.990 32 V HN 0.601 nan 8.190 nan 0.000 0.430 33 V N 4.407 124.157 119.914 -0.275 0.000 2.432 33 V HA 0.596 4.716 4.120 0.001 0.000 0.271 33 V C 0.673 176.622 176.094 -0.242 0.000 1.046 33 V CA -0.120 61.940 62.300 -0.401 0.000 0.945 33 V CB 1.262 32.573 31.823 -0.853 0.000 0.992 33 V HN 0.986 nan 8.190 nan 0.000 0.471 34 A N 7.067 129.762 122.820 -0.208 0.000 2.258 34 A HA 0.760 5.080 4.320 0.001 0.000 0.316 34 A C -0.444 177.014 177.584 -0.211 0.000 1.279 34 A CA -0.508 51.236 52.037 -0.488 0.000 0.876 34 A CB 0.298 18.654 19.000 -1.073 0.000 1.170 34 A HN 0.795 nan 8.150 nan 0.000 0.520 35 I N 3.424 123.879 120.570 -0.192 0.000 2.304 35 I HA 0.270 4.440 4.170 0.001 0.000 0.291 35 I C -0.982 175.029 176.117 -0.177 0.000 1.018 35 I CA -0.207 61.071 61.300 -0.037 0.000 1.260 35 I CB 0.983 38.996 38.000 0.022 0.000 1.390 35 I HN 0.461 nan 8.210 nan 0.000 0.475 36 L N 7.792 128.918 121.223 -0.161 0.000 2.356 36 L HA 0.529 4.869 4.340 0.001 0.000 0.277 36 L C -0.184 176.628 176.870 -0.097 0.000 0.996 36 L CA -0.758 53.984 54.840 -0.164 0.000 0.822 36 L CB 1.890 43.849 42.059 -0.167 0.000 1.256 36 L HN 0.377 nan 8.230 nan 0.000 0.413 37 V N -0.211 119.665 119.914 -0.064 0.000 2.483 37 V HA 0.570 4.690 4.120 0.001 0.000 0.295 37 V C -0.110 175.983 176.094 -0.002 0.000 1.035 37 V CA -0.676 61.611 62.300 -0.021 0.000 0.896 37 V CB 1.675 33.502 31.823 0.008 0.000 0.986 37 V HN 0.731 nan 8.190 nan 0.000 0.447 38 N N 6.186 124.886 118.700 -0.001 0.000 2.405 38 N HA 0.374 5.114 4.740 0.001 0.000 0.260 38 N C -1.245 174.276 175.510 0.018 0.000 1.152 38 N CA -1.741 51.314 53.050 0.009 0.000 0.948 38 N CB 1.170 39.660 38.487 0.005 0.000 1.111 38 N HN 0.634 nan 8.380 nan 0.000 0.485 39 P HA -0.012 nan 4.420 nan 0.000 0.234 39 P C -0.254 177.058 177.300 0.020 0.000 1.167 39 P CA 0.605 63.723 63.100 0.029 0.000 0.763 39 P CB 0.369 32.090 31.700 0.035 0.000 0.835 40 A N -0.626 122.203 122.820 0.015 0.000 2.676 40 A HA 0.320 4.641 4.320 0.001 0.000 0.297 40 A C 0.324 177.912 177.584 0.006 0.000 1.132 40 A CA -0.269 51.774 52.037 0.010 0.000 0.972 40 A CB -0.042 18.963 19.000 0.008 0.000 1.197 40 A HN 0.006 nan 8.150 nan 0.000 0.524 41 K N -0.210 120.195 120.400 0.009 0.000 2.378 41 K HA 0.411 4.731 4.320 0.001 0.000 0.252 41 K C -0.788 175.816 176.600 0.007 0.000 0.931 41 K CA -0.473 55.818 56.287 0.007 0.000 0.794 41 K CB 1.890 34.395 32.500 0.008 0.000 1.181 41 K HN 0.042 nan 8.250 nan 0.000 0.425 42 T N 2.080 116.635 114.554 0.003 0.000 4.104 42 T HA 0.088 4.438 4.350 0.001 0.000 0.285 42 T C 0.405 175.103 174.700 -0.003 0.000 1.346 42 T CA -0.370 61.729 62.100 -0.003 0.000 1.158 42 T CB -0.380 68.482 68.868 -0.009 0.000 1.290 42 T HN 0.695 nan 8.240 nan 0.000 0.975 43 G N 1.625 110.430 108.800 0.008 0.000 2.441 43 G HA2 0.249 4.210 3.960 0.001 0.000 0.243 43 G HA3 0.249 4.210 3.960 0.001 0.000 0.243 43 G C 1.030 175.919 174.900 -0.018 0.000 1.281 43 G CA -0.514 44.599 45.100 0.021 0.000 0.854 43 G HN 0.617 nan 8.290 nan 0.000 0.560 44 M N 1.874 121.445 119.600 -0.048 0.000 2.123 44 M HA 0.199 4.679 4.480 0.001 0.000 0.263 44 M C -0.018 176.066 176.300 -0.360 0.000 1.069 44 M CA 1.026 56.165 55.300 -0.269 0.000 1.133 44 M CB 0.084 32.444 32.600 -0.400 0.000 1.356 44 M HN 0.389 nan 8.290 nan 0.000 0.415 45 F N 1.426 121.393 119.950 0.029 0.000 2.443 45 F HA 0.246 4.773 4.527 0.001 0.000 0.335 45 F C 0.271 176.088 175.800 0.028 0.000 1.104 45 F CA -1.601 56.416 58.000 0.029 0.000 1.013 45 F CB 0.641 39.663 39.000 0.037 0.000 1.136 45 F HN 0.239 nan 8.300 nan 0.000 0.470 46 D N 1.612 122.134 120.400 0.202 0.000 2.371 46 D HA 0.067 4.708 4.640 0.001 0.000 0.242 46 D C 0.989 177.364 176.300 0.125 0.000 1.218 46 D CA -0.285 53.791 54.000 0.126 0.000 0.945 46 D CB 0.675 41.528 40.800 0.088 0.000 1.137 46 D HN 0.517 nan 8.370 nan 0.000 0.464 47 L N -0.291 120.984 121.223 0.087 0.000 2.083 47 L HA -0.140 4.200 4.340 0.001 0.000 0.209 47 L C 1.729 178.631 176.870 0.053 0.000 1.083 47 L CA 1.365 56.245 54.840 0.068 0.000 0.752 47 L CB -0.466 41.627 42.059 0.057 0.000 0.899 47 L HN 0.464 nan 8.230 nan 0.000 0.433 48 D N 0.074 120.507 120.400 0.056 0.000 2.144 48 D HA -0.170 4.471 4.640 0.001 0.000 0.200 48 D C 2.015 178.335 176.300 0.034 0.000 0.978 48 D CA 1.176 55.200 54.000 0.040 0.000 0.833 48 D CB 0.015 40.840 40.800 0.041 0.000 0.961 48 D HN 0.477 nan 8.370 nan 0.000 0.470 49 E N 0.711 120.949 120.200 0.063 0.000 2.072 49 E HA -0.115 4.235 4.350 0.001 0.000 0.191 49 E C 2.249 178.833 176.600 -0.027 0.000 0.985 49 E CA 0.580 57.008 56.400 0.046 0.000 0.801 49 E CB 0.043 29.842 29.700 0.164 0.000 0.750 49 E HN 0.226 nan 8.360 nan 0.000 0.452 50 R N 0.491 121.000 120.500 0.015 0.000 2.081 50 R HA -0.106 4.234 4.340 0.001 0.000 0.235 50 R C 2.426 178.703 176.300 -0.038 0.000 1.131 50 R CA 1.127 57.222 56.100 -0.009 0.000 0.960 50 R CB -0.392 29.949 30.300 0.068 0.000 0.856 50 R HN 0.191 nan 8.270 nan 0.000 0.436 51 I N 0.825 121.378 120.570 -0.028 0.000 2.179 51 I HA -0.288 3.883 4.170 0.001 0.000 0.242 51 I C 2.682 178.760 176.117 -0.066 0.000 1.088 51 I CA 1.410 62.678 61.300 -0.054 0.000 1.357 51 I CB -0.451 37.530 38.000 -0.032 0.000 1.051 51 I HN 0.198 nan 8.210 nan 0.000 0.409 52 A N 0.507 123.298 122.820 -0.049 0.000 1.902 52 A HA -0.235 4.085 4.320 0.001 0.000 0.217 52 A C 2.368 179.910 177.584 -0.070 0.000 1.181 52 A CA 1.742 53.749 52.037 -0.050 0.000 0.623 52 A CB -0.613 18.367 19.000 -0.033 0.000 0.818 52 A HN 0.351 nan 8.150 nan 0.000 0.443 53 M N -0.818 118.724 119.600 -0.097 0.000 2.117 53 M HA -0.137 4.343 4.480 0.001 0.000 0.262 53 M C 2.129 178.377 176.300 -0.086 0.000 1.065 53 M CA 1.428 56.660 55.300 -0.113 0.000 1.114 53 M CB -0.462 32.025 32.600 -0.189 0.000 1.361 53 M HN 0.273 nan 8.290 nan 0.000 0.408 54 V N 0.572 120.423 119.914 -0.104 0.000 2.295 54 V HA -0.275 3.845 4.120 0.001 0.000 0.246 54 V C 2.228 178.255 176.094 -0.112 0.000 1.049 54 V CA 1.793 64.016 62.300 -0.128 0.000 1.024 54 V CB -0.707 30.956 31.823 -0.267 0.000 0.648 54 V HN 0.440 nan 8.190 nan 0.000 0.447 55 K N -0.042 120.293 120.400 -0.109 0.000 2.032 55 K HA -0.230 4.091 4.320 0.001 0.000 0.209 55 K C 2.116 178.688 176.600 -0.046 0.000 1.048 55 K CA 1.951 58.187 56.287 -0.086 0.000 0.927 55 K CB -0.250 32.208 32.500 -0.070 0.000 0.712 55 K HN 0.555 nan 8.250 nan 0.000 0.441 56 E N 0.208 120.386 120.200 -0.037 0.000 2.268 56 E HA -0.076 4.274 4.350 0.001 0.000 0.195 56 E C 1.496 178.100 176.600 0.006 0.000 0.995 56 E CA 0.800 57.190 56.400 -0.017 0.000 0.836 56 E CB 0.164 29.848 29.700 -0.026 0.000 0.763 56 E HN 0.138 nan 8.360 nan 0.000 0.491 57 S N -0.148 115.559 115.700 0.012 0.000 2.575 57 S HA -0.020 4.450 4.470 0.001 0.000 0.215 57 S C 1.303 175.997 174.600 0.157 0.000 0.966 57 S CA 0.751 58.985 58.200 0.056 0.000 0.911 57 S CB 0.442 63.664 63.200 0.038 0.000 0.780 57 S HN 0.321 nan 8.310 nan 0.000 0.514 58 T N -1.178 113.437 114.554 0.100 0.000 3.288 58 T HA 0.087 4.437 4.350 0.001 0.000 0.293 58 T C 1.435 176.131 174.700 -0.006 0.000 1.008 58 T CA 0.253 62.379 62.100 0.043 0.000 0.929 58 T CB -0.152 68.665 68.868 -0.084 0.000 1.152 58 T HN 0.279 nan 8.240 nan 0.000 0.517 59 T N 0.329 114.950 114.554 0.111 0.000 2.977 59 T HA -0.197 4.153 4.350 0.001 0.000 0.271 59 T C 1.747 176.498 174.700 0.086 0.000 1.105 59 T CA 1.235 63.374 62.100 0.065 0.000 1.116 59 T CB -0.824 68.081 68.868 0.062 0.000 0.878 59 T HN 0.733 nan 8.240 nan 0.000 0.509 60 H N 0.660 119.728 119.070 -0.004 0.000 2.547 60 H HA 0.327 4.883 4.556 0.001 0.000 0.266 60 H C 0.339 175.671 175.328 0.006 0.000 0.988 60 H CA -0.419 55.631 56.048 0.002 0.000 1.147 60 H CB -0.480 29.287 29.762 0.008 0.000 1.365 60 H HN 0.382 nan 8.280 nan 0.000 0.589 61 L N 3.462 124.495 121.223 -0.316 0.000 2.337 61 L HA 0.256 4.596 4.340 0.001 0.000 0.269 61 L C -1.611 175.180 176.870 -0.131 0.000 1.018 61 L CA -1.791 52.896 54.840 -0.255 0.000 0.876 61 L CB 1.973 43.831 42.059 -0.335 0.000 1.236 61 L HN -0.052 nan 8.230 nan 0.000 0.436 62 P HA -0.089 nan 4.420 nan 0.000 0.229 62 P C 0.445 177.716 177.300 -0.049 0.000 1.160 62 P CA 0.892 63.962 63.100 -0.049 0.000 0.777 62 P CB 0.146 31.830 31.700 -0.027 0.000 0.814 63 N N -0.168 118.501 118.700 -0.051 0.000 2.279 63 N HA 0.081 4.821 4.740 0.001 0.000 0.226 63 N C -0.106 175.368 175.510 -0.059 0.000 1.126 63 N CA -0.304 52.722 53.050 -0.040 0.000 0.846 63 N CB -0.370 38.107 38.487 -0.016 0.000 1.050 63 N HN 0.213 nan 8.380 nan 0.000 0.502 64 L N 0.989 122.157 121.223 -0.093 0.000 2.341 64 L HA 0.551 4.892 4.340 0.001 0.000 0.278 64 L C -0.510 176.278 176.870 -0.137 0.000 1.005 64 L CA -0.840 53.918 54.840 -0.136 0.000 0.818 64 L CB 1.277 43.221 42.059 -0.192 0.000 1.259 64 L HN 0.203 nan 8.230 nan 0.000 0.418 65 R N 3.329 123.745 120.500 -0.139 0.000 2.867 65 R HA 0.839 5.179 4.340 0.001 0.000 0.268 65 R C -1.957 174.254 176.300 -0.148 0.000 1.014 65 R CA -0.970 55.059 56.100 -0.119 0.000 0.946 65 R CB 1.851 32.109 30.300 -0.070 0.000 1.208 65 R HN 0.342 nan 8.270 nan 0.000 0.477 66 V N 0.937 120.776 119.914 -0.125 0.000 2.487 66 V HA 0.465 4.585 4.120 0.001 0.000 0.298 66 V C -0.490 175.572 176.094 -0.053 0.000 1.028 66 V CA -0.598 61.616 62.300 -0.143 0.000 0.860 66 V CB 1.299 33.015 31.823 -0.178 0.000 0.991 66 V HN 0.811 nan 8.190 nan 0.000 0.427 67 Q N 2.614 122.406 119.800 -0.014 0.000 2.511 67 Q HA 0.737 5.077 4.340 0.001 0.000 0.289 67 Q C -2.013 173.982 176.000 -0.010 0.000 1.021 67 Q CA -0.599 55.247 55.803 0.072 0.000 0.785 67 Q CB 2.853 31.760 28.738 0.281 0.000 1.472 67 Q HN 0.517 nan 8.270 nan 0.000 0.411 68 V N 1.014 120.940 119.914 0.020 0.000 2.472 68 V HA 0.752 4.873 4.120 0.001 0.000 0.290 68 V C 0.270 176.291 176.094 -0.121 0.000 1.037 68 V CA -0.162 62.059 62.300 -0.132 0.000 0.908 68 V CB 1.401 33.141 31.823 -0.139 0.000 0.985 68 V HN 0.794 nan 8.190 nan 0.000 0.454 69 G N 1.264 109.859 108.800 -0.342 0.000 2.448 69 G HA2 0.549 4.510 3.960 0.001 0.000 0.324 69 G HA3 0.549 4.510 3.960 0.001 0.000 0.324 69 G C -0.107 174.605 174.900 -0.312 0.000 1.203 69 G CA -0.265 44.734 45.100 -0.168 0.000 0.954 69 G HN 0.771 nan 8.290 nan 0.000 0.480 70 H N 0.823 119.943 119.070 0.082 0.000 2.893 70 H HA 0.252 4.809 4.556 0.001 0.000 0.270 70 H C 1.282 176.636 175.328 0.044 0.000 1.095 70 H CA 0.661 56.739 56.048 0.050 0.000 1.186 70 H CB 1.674 31.466 29.762 0.051 0.000 1.562 70 H HN 0.644 nan 8.280 nan 0.000 0.536 71 G N 0.158 109.043 108.800 0.140 0.000 3.310 71 G HA2 0.354 4.315 3.960 0.001 0.000 0.174 71 G HA3 0.354 4.315 3.960 0.001 0.000 0.174 71 G C -0.664 174.279 174.900 0.073 0.000 1.097 71 G CA -0.698 44.463 45.100 0.100 0.000 0.795 71 G HN 0.037 nan 8.290 nan 0.000 0.670 72 L N 1.339 122.604 121.223 0.070 0.000 2.490 72 L HA 0.112 4.453 4.340 0.001 0.000 0.274 72 L C 2.005 178.921 176.870 0.077 0.000 1.201 72 L CA -0.295 54.580 54.840 0.059 0.000 0.869 72 L CB 1.528 43.617 42.059 0.050 0.000 1.123 72 L HN 0.242 nan 8.230 nan 0.000 0.484 73 V N 5.112 125.057 119.914 0.052 0.000 2.392 73 V HA -0.225 3.895 4.120 0.001 0.000 0.249 73 V C 2.110 178.270 176.094 0.111 0.000 1.059 73 V CA 2.356 64.696 62.300 0.066 0.000 1.051 73 V CB 0.215 32.044 31.823 0.009 0.000 0.658 73 V HN 0.775 nan 8.190 nan 0.000 0.455 74 V N -1.978 117.976 119.914 0.067 0.000 2.490 74 V HA -0.169 3.951 4.120 0.001 0.000 0.250 74 V C 2.219 178.349 176.094 0.059 0.000 1.061 74 V CA 2.289 64.621 62.300 0.054 0.000 1.064 74 V CB -1.102 30.735 31.823 0.023 0.000 0.670 74 V HN 0.492 nan 8.190 nan 0.000 0.461 75 D N -0.001 120.442 120.400 0.071 0.000 2.144 75 D HA -0.093 4.548 4.640 0.001 0.000 0.200 75 D C 1.785 178.123 176.300 0.062 0.000 0.978 75 D CA 1.557 55.590 54.000 0.054 0.000 0.833 75 D CB -0.332 40.504 40.800 0.060 0.000 0.961 75 D HN 0.568 nan 8.370 nan 0.000 0.470 76 F N 1.369 121.314 119.950 -0.008 0.000 2.102 76 F HA -0.223 4.304 4.527 0.001 0.000 0.298 76 F C 2.178 177.965 175.800 -0.022 0.000 1.105 76 F CA 1.093 59.084 58.000 -0.014 0.000 1.239 76 F CB -0.225 38.762 39.000 -0.021 0.000 0.991 76 F HN -0.221 nan 8.300 nan 0.000 0.474 77 V N 0.940 120.949 119.914 0.159 0.000 2.287 77 V HA -0.330 3.790 4.120 0.001 0.000 0.248 77 V C 2.464 178.511 176.094 -0.078 0.000 1.053 77 V CA 2.418 64.753 62.300 0.058 0.000 1.027 77 V CB -0.732 31.142 31.823 0.085 0.000 0.646 77 V HN 0.289 nan 8.190 nan 0.000 0.447 78 R N 0.659 121.124 120.500 -0.058 0.000 2.115 78 R HA -0.121 4.220 4.340 0.001 0.000 0.230 78 R C 2.548 178.777 176.300 -0.119 0.000 1.111 78 R CA 1.490 57.548 56.100 -0.070 0.000 0.976 78 R CB -0.485 29.791 30.300 -0.040 0.000 0.870 78 R HN 0.702 nan 8.270 nan 0.000 0.445 79 S N -0.361 115.230 115.700 -0.183 0.000 2.447 79 S HA -0.124 4.346 4.470 0.001 0.000 0.233 79 S C 1.830 176.270 174.600 -0.267 0.000 1.006 79 S CA 0.915 58.983 58.200 -0.220 0.000 0.957 79 S CB -0.249 62.792 63.200 -0.266 0.000 0.773 79 S HN 0.368 nan 8.310 nan 0.000 0.507 80 C N 1.333 120.436 119.300 -0.328 0.000 2.626 80 C HA 0.558 5.019 4.460 0.001 0.000 0.266 80 C C 1.943 176.847 174.990 -0.143 0.000 1.317 80 C CA -0.237 58.622 59.018 -0.265 0.000 1.716 80 C CB -1.439 26.125 27.740 -0.292 0.000 1.819 80 C HN 0.871 nan 8.230 nan 0.000 0.578 81 G N 0.871 109.602 108.800 -0.115 0.000 2.176 81 G HA2 -0.254 3.707 3.960 0.001 0.000 0.252 81 G HA3 -0.254 3.707 3.960 0.001 0.000 0.252 81 G C -0.189 174.682 174.900 -0.048 0.000 1.024 81 G CA 0.374 45.432 45.100 -0.070 0.000 0.755 81 G HN 0.516 nan 8.290 nan 0.000 0.507 82 M N -1.055 118.515 119.600 -0.051 0.000 2.796 82 M HA 0.673 5.154 4.480 0.001 0.000 0.303 82 M C 1.064 177.360 176.300 -0.007 0.000 1.240 82 M CA -0.054 55.232 55.300 -0.023 0.000 0.831 82 M CB 2.229 34.808 32.600 -0.034 0.000 1.750 82 M HN 0.405 nan 8.290 nan 0.000 0.484 83 T N -2.659 111.906 114.554 0.020 0.000 3.403 83 T HA 0.673 5.024 4.350 0.001 0.000 0.308 83 T C -0.426 174.310 174.700 0.059 0.000 0.952 83 T CA -0.414 61.706 62.100 0.033 0.000 0.970 83 T CB 0.129 69.021 68.868 0.041 0.000 1.189 83 T HN 0.692 nan 8.240 nan 0.000 0.528 84 A N 1.100 123.949 122.820 0.050 0.000 2.449 84 A HA 0.862 5.183 4.320 0.001 0.000 0.302 84 A C -1.078 176.502 177.584 -0.006 0.000 1.048 84 A CA -0.873 51.215 52.037 0.085 0.000 0.708 84 A CB 1.329 20.437 19.000 0.181 0.000 1.274 84 A HN 0.487 nan 8.150 nan 0.000 0.410 85 I N 1.585 122.165 120.570 0.016 0.000 2.474 85 I HA 0.489 4.659 4.170 0.001 0.000 0.294 85 I C -0.883 175.226 176.117 -0.013 0.000 1.005 85 I CA -0.991 60.291 61.300 -0.029 0.000 1.113 85 I CB 2.215 40.184 38.000 -0.051 0.000 1.289 85 I HN 0.331 nan 8.210 nan 0.000 0.436 86 V N 6.233 126.130 119.914 -0.028 0.000 2.448 86 V HA 0.478 4.598 4.120 0.001 0.000 0.295 86 V C -0.339 175.792 176.094 0.060 0.000 1.025 86 V CA -0.744 61.571 62.300 0.025 0.000 0.859 86 V CB 1.688 33.523 31.823 0.020 0.000 0.988 86 V HN 0.542 nan 8.190 nan 0.000 0.431 87 K N 2.981 123.408 120.400 0.046 0.000 2.324 87 K HA 0.621 4.942 4.320 0.001 0.000 0.253 87 K C 0.149 176.915 176.600 0.277 0.000 0.932 87 K CA -0.379 56.010 56.287 0.169 0.000 0.799 87 K CB 2.369 34.997 32.500 0.213 0.000 1.154 87 K HN 0.805 nan 8.250 nan 0.000 0.425 88 G N 1.902 110.853 108.800 0.251 0.000 2.448 88 G HA2 0.553 4.513 3.960 0.001 0.000 0.285 88 G HA3 0.553 4.513 3.960 0.001 0.000 0.285 88 G C -0.491 174.528 174.900 0.198 0.000 1.176 88 G CA -0.597 44.626 45.100 0.204 0.000 0.852 88 G HN 0.361 nan 8.290 nan 0.000 0.530 89 L N 0.998 122.293 121.223 0.120 0.000 2.329 89 L HA 0.737 5.077 4.340 0.001 0.000 0.279 89 L C 0.438 177.309 176.870 0.002 0.000 1.014 89 L CA -0.944 53.911 54.840 0.024 0.000 0.814 89 L CB 2.016 44.011 42.059 -0.105 0.000 1.257 89 L HN 0.839 nan 8.230 nan 0.000 0.424 90 R N -0.057 120.441 120.500 -0.004 0.000 2.846 90 R HA 0.578 4.919 4.340 0.001 0.000 0.263 90 R C -1.042 175.263 176.300 0.008 0.000 1.080 90 R CA -0.897 55.203 56.100 0.000 0.000 0.961 90 R CB 0.861 31.158 30.300 -0.005 0.000 1.231 90 R HN 0.296 nan 8.270 nan 0.000 0.465 91 T N 0.700 115.276 114.554 0.037 0.000 2.817 91 T HA 0.338 4.688 4.350 0.001 0.000 0.295 91 T C 1.133 175.865 174.700 0.053 0.000 0.958 91 T CA 1.222 63.351 62.100 0.050 0.000 1.157 91 T CB 0.656 69.578 68.868 0.090 0.000 0.898 91 T HN 0.922 nan 8.240 nan 0.000 0.536 92 G N 3.259 112.084 108.800 0.041 0.000 2.194 92 G HA2 -0.255 3.705 3.960 0.001 0.000 0.236 92 G HA3 -0.255 3.705 3.960 0.001 0.000 0.236 92 G C 0.391 175.323 174.900 0.053 0.000 0.987 92 G CA -0.147 44.981 45.100 0.046 0.000 0.635 92 G HN 0.798 nan 8.290 nan 0.000 0.520 93 T N 1.735 116.321 114.554 0.053 0.000 2.934 93 T HA 0.319 4.669 4.350 0.001 0.000 0.306 93 T C 0.208 174.975 174.700 0.112 0.000 1.042 93 T CA 0.777 62.927 62.100 0.084 0.000 1.145 93 T CB 1.101 70.015 68.868 0.076 0.000 0.982 93 T HN 0.262 nan 8.240 nan 0.000 0.544 94 D N 2.549 123.028 120.400 0.132 0.000 2.498 94 D HA 0.044 4.684 4.640 0.001 0.000 0.229 94 D C 0.572 176.985 176.300 0.188 0.000 1.188 94 D CA -0.525 53.561 54.000 0.143 0.000 1.028 94 D CB -0.296 40.587 40.800 0.138 0.000 1.087 94 D HN 0.425 nan 8.370 nan 0.000 0.510 95 F N 2.621 122.558 119.950 -0.022 0.000 2.234 95 F HA -0.065 4.462 4.527 0.001 0.000 0.299 95 F C 1.675 177.419 175.800 -0.094 0.000 1.087 95 F CA 1.067 59.002 58.000 -0.109 0.000 1.340 95 F CB 0.231 39.142 39.000 -0.148 0.000 1.031 95 F HN 0.263 nan 8.300 nan 0.000 0.500 96 E N -1.129 119.021 120.200 -0.083 0.000 2.106 96 E HA -0.238 4.112 4.350 0.001 0.000 0.192 96 E C 1.905 178.456 176.600 -0.083 0.000 0.984 96 E CA 1.394 57.703 56.400 -0.153 0.000 0.806 96 E CB -0.686 28.992 29.700 -0.036 0.000 0.750 96 E HN 0.516 nan 8.360 nan 0.000 0.458 97 Y N 1.778 122.015 120.300 -0.105 0.000 2.242 97 Y HA -0.145 4.406 4.550 0.001 0.000 0.291 97 Y C 1.865 177.726 175.900 -0.065 0.000 1.137 97 Y CA 1.273 59.334 58.100 -0.065 0.000 1.181 97 Y CB 0.134 38.582 38.460 -0.021 0.000 0.989 97 Y HN -0.036 nan 8.280 nan 0.000 0.527 98 E N 0.236 120.359 120.200 -0.128 0.000 2.085 98 E HA -0.218 4.133 4.350 0.001 0.000 0.194 98 E C 2.359 178.848 176.600 -0.185 0.000 0.994 98 E CA 1.482 57.808 56.400 -0.122 0.000 0.801 98 E CB -0.547 29.163 29.700 0.016 0.000 0.743 98 E HN 0.506 nan 8.360 nan 0.000 0.453 99 L N 0.769 121.712 121.223 -0.466 0.000 2.046 99 L HA -0.221 4.120 4.340 0.001 0.000 0.208 99 L C 2.876 179.624 176.870 -0.204 0.000 1.077 99 L CA 1.247 55.856 54.840 -0.385 0.000 0.747 99 L CB -0.425 41.282 42.059 -0.586 0.000 0.896 99 L HN 0.184 nan 8.230 nan 0.000 0.432 100 Q N -0.013 119.655 119.800 -0.220 0.000 2.050 100 Q HA -0.239 4.101 4.340 0.001 0.000 0.202 100 Q C 2.357 178.239 176.000 -0.197 0.000 0.980 100 Q CA 1.681 57.382 55.803 -0.170 0.000 0.840 100 Q CB -0.016 28.657 28.738 -0.109 0.000 0.898 100 Q HN 0.492 nan 8.270 nan 0.000 0.424 101 M N -0.371 119.031 119.600 -0.328 0.000 2.117 101 M HA -0.165 4.315 4.480 0.001 0.000 0.262 101 M C 2.318 178.553 176.300 -0.108 0.000 1.065 101 M CA 1.388 56.533 55.300 -0.257 0.000 1.114 101 M CB -0.323 32.070 32.600 -0.344 0.000 1.361 101 M HN 0.303 nan 8.290 nan 0.000 0.408 102 A N 0.018 122.809 122.820 -0.048 0.000 1.877 102 A HA -0.187 4.134 4.320 0.001 0.000 0.216 102 A C 2.104 179.672 177.584 -0.027 0.000 1.186 102 A CA 1.361 53.393 52.037 -0.008 0.000 0.620 102 A CB -0.588 18.481 19.000 0.115 0.000 0.822 102 A HN 0.468 nan 8.150 nan 0.000 0.443 103 Q N -1.520 118.260 119.800 -0.033 0.000 2.119 103 Q HA -0.170 4.171 4.340 0.001 0.000 0.201 103 Q C 2.061 178.064 176.000 0.005 0.000 0.972 103 Q CA 1.708 57.498 55.803 -0.022 0.000 0.847 103 Q CB -0.458 28.255 28.738 -0.041 0.000 0.903 103 Q HN 0.695 nan 8.270 nan 0.000 0.433 104 M N 1.464 121.056 119.600 -0.014 0.000 2.086 104 M HA -0.115 4.365 4.480 0.001 0.000 0.261 104 M C 1.326 177.659 176.300 0.054 0.000 1.067 104 M CA 1.468 56.783 55.300 0.024 0.000 1.116 104 M CB -0.329 32.265 32.600 -0.010 0.000 1.348 104 M HN 0.027 nan 8.290 nan 0.000 0.407 105 N N 0.167 118.872 118.700 0.008 0.000 2.166 105 N HA -0.172 4.568 4.740 0.001 0.000 0.186 105 N C 1.679 177.192 175.510 0.005 0.000 1.019 105 N CA 1.271 54.322 53.050 0.002 0.000 0.856 105 N CB -0.411 38.063 38.487 -0.022 0.000 0.993 105 N HN 0.331 nan 8.380 nan 0.000 0.426 106 K N 0.447 120.851 120.400 0.007 0.000 2.057 106 K HA -0.119 4.202 4.320 0.001 0.000 0.206 106 K C 2.028 178.646 176.600 0.030 0.000 1.050 106 K CA 1.190 57.480 56.287 0.004 0.000 0.935 106 K CB -0.487 32.010 32.500 -0.005 0.000 0.715 106 K HN 0.272 nan 8.250 nan 0.000 0.439 107 H N 0.559 119.615 119.070 -0.024 0.000 2.321 107 H HA -0.068 4.489 4.556 0.000 0.000 0.300 107 H C 1.729 177.050 175.328 -0.012 0.000 1.087 107 H CA 2.484 58.522 56.048 -0.017 0.000 1.319 107 H CB -0.169 29.583 29.762 -0.016 0.000 1.379 107 H HN 0.370 nan 8.280 nan 0.000 0.501 108 I N -3.000 117.527 120.570 -0.072 0.000 2.876 108 I HA 0.264 4.435 4.170 0.001 0.000 0.264 108 I C 1.743 177.799 176.117 -0.102 0.000 1.204 108 I CA 1.251 62.477 61.300 -0.123 0.000 1.485 108 I CB 0.195 38.200 38.000 0.008 0.000 1.103 108 I HN 0.311 nan 8.210 nan 0.000 0.446 109 A N 0.451 123.232 122.820 -0.066 0.000 2.701 109 A HA 0.547 4.867 4.320 0.001 0.000 0.241 109 A C 1.543 179.105 177.584 -0.037 0.000 1.231 109 A CA 0.407 52.417 52.037 -0.045 0.000 1.003 109 A CB 0.047 19.035 19.000 -0.021 0.000 1.281 109 A HN 0.718 nan 8.150 nan 0.000 0.600 110 G N -0.529 108.248 108.800 -0.040 0.000 2.155 110 G HA2 -0.187 3.774 3.960 0.001 0.000 0.257 110 G HA3 -0.187 3.774 3.960 0.001 0.000 0.257 110 G C 0.235 175.126 174.900 -0.015 0.000 0.983 110 G CA 0.310 45.394 45.100 -0.026 0.000 0.676 110 G HN 1.007 nan 8.290 nan 0.000 0.528 111 V N 1.537 121.441 119.914 -0.017 0.000 2.530 111 V HA 0.348 4.468 4.120 0.001 0.000 0.282 111 V C 0.280 176.349 176.094 -0.042 0.000 1.048 111 V CA -0.574 61.718 62.300 -0.013 0.000 0.997 111 V CB 1.421 33.239 31.823 -0.008 0.000 0.987 111 V HN 0.271 nan 8.190 nan 0.000 0.477 112 D N 2.770 123.142 120.400 -0.045 0.000 2.255 112 D HA 0.407 5.047 4.640 0.001 0.000 0.249 112 D C -0.028 176.135 176.300 -0.227 0.000 1.078 112 D CA 0.012 53.914 54.000 -0.163 0.000 0.896 112 D CB 1.724 42.424 40.800 -0.168 0.000 1.194 112 D HN 0.507 nan 8.370 nan 0.000 0.429 113 T N 1.823 116.139 114.554 -0.397 0.000 2.792 113 T HA 0.440 4.790 4.350 0.001 0.000 0.280 113 T C -0.429 173.842 174.700 -0.715 0.000 0.990 113 T CA -0.502 61.322 62.100 -0.461 0.000 0.960 113 T CB 0.395 68.972 68.868 -0.484 0.000 0.939 113 T HN 0.068 nan 8.240 nan 0.000 0.439 114 F N 2.604 122.350 119.950 -0.341 0.000 2.444 114 F HA 0.619 5.147 4.527 0.001 0.000 0.342 114 F C -0.327 175.287 175.800 -0.312 0.000 1.121 114 F CA -1.162 56.719 58.000 -0.198 0.000 0.997 114 F CB 0.992 40.008 39.000 0.026 0.000 1.130 114 F HN 0.444 nan 8.300 nan 0.000 0.454 115 F N 2.385 122.499 119.950 0.274 0.000 2.421 115 F HA 0.704 5.231 4.527 0.000 0.000 0.337 115 F C -0.275 175.628 175.800 0.172 0.000 1.105 115 F CA -1.131 56.996 58.000 0.213 0.000 1.049 115 F CB 1.564 40.700 39.000 0.227 0.000 1.139 115 F HN 0.015 nan 8.300 nan 0.000 0.479 116 V N 2.201 122.300 119.914 0.309 0.000 2.638 116 V HA 0.676 4.797 4.120 0.001 0.000 0.306 116 V C -0.278 175.895 176.094 0.131 0.000 1.052 116 V CA -1.364 61.052 62.300 0.193 0.000 0.885 116 V CB 1.627 33.550 31.823 0.166 0.000 0.999 116 V HN 0.921 nan 8.190 nan 0.000 0.424 117 A N 2.975 125.841 122.820 0.076 0.000 2.454 117 A HA 0.556 4.876 4.320 0.001 0.000 0.260 117 A C 0.838 178.446 177.584 0.041 0.000 1.106 117 A CA 0.204 52.259 52.037 0.031 0.000 0.780 117 A CB -0.015 18.987 19.000 0.003 0.000 1.044 117 A HN 1.145 nan 8.150 nan 0.000 0.498 118 T N 0.936 115.510 114.554 0.033 0.000 2.903 118 T HA 0.465 4.815 4.350 0.001 0.000 0.314 118 T C 0.608 175.327 174.700 0.031 0.000 1.078 118 T CA -0.142 61.980 62.100 0.036 0.000 1.114 118 T CB 0.508 69.387 68.868 0.017 0.000 0.987 118 T HN 1.634 nan 8.240 nan 0.000 0.548 119 A N 4.018 126.867 122.820 0.047 0.000 2.561 119 A HA 0.324 4.645 4.320 0.001 0.000 0.234 119 A C -0.816 176.742 177.584 -0.043 0.000 1.055 119 A CA -1.114 50.925 52.037 0.005 0.000 0.756 119 A CB -0.587 18.418 19.000 0.009 0.000 0.986 119 A HN 0.736 nan 8.150 nan 0.000 0.505 120 P HA -0.234 nan 4.420 nan 0.000 0.216 120 P C 1.482 178.743 177.300 -0.065 0.000 1.150 120 P CA 1.881 64.964 63.100 -0.028 0.000 0.843 120 P CB -0.030 31.661 31.700 -0.016 0.000 0.787 121 R N -1.281 119.084 120.500 -0.226 0.000 2.193 121 R HA -0.119 4.221 4.340 0.001 0.000 0.229 121 R C 1.069 177.044 176.300 -0.541 0.000 1.110 121 R CA 1.506 57.386 56.100 -0.366 0.000 0.988 121 R CB -1.233 28.721 30.300 -0.577 0.000 0.871 121 R HN 0.280 nan 8.270 nan 0.000 0.458 122 Y N 1.123 121.294 120.300 -0.216 0.000 2.636 122 Y HA 0.202 4.752 4.550 0.001 0.000 0.260 122 Y C 1.609 177.307 175.900 -0.337 0.000 1.177 122 Y CA -0.312 57.587 58.100 -0.335 0.000 1.209 122 Y CB 0.980 39.307 38.460 -0.221 0.000 1.166 122 Y HN 0.220 nan 8.280 nan 0.000 0.531 123 S N -0.323 115.288 115.700 -0.149 0.000 2.558 123 S HA -0.068 4.402 4.470 0.001 0.000 0.217 123 S C 0.877 175.494 174.600 0.028 0.000 0.975 123 S CA 0.115 58.300 58.200 -0.026 0.000 0.912 123 S CB -0.881 62.352 63.200 0.056 0.000 0.776 123 S HN 0.533 nan 8.310 nan 0.000 0.526 124 F N -0.634 119.325 119.950 0.015 0.000 2.746 124 F HA 0.624 5.151 4.527 0.001 0.000 0.320 124 F C 0.149 175.955 175.800 0.010 0.000 1.097 124 F CA -1.060 56.944 58.000 0.008 0.000 1.195 124 F CB -0.151 38.851 39.000 0.004 0.000 1.056 124 F HN 0.052 nan 8.300 nan 0.000 0.562 125 V N 2.460 122.192 119.914 -0.303 0.000 2.649 125 V HA 0.676 4.796 4.120 0.001 0.000 0.292 125 V C -0.004 176.027 176.094 -0.105 0.000 1.055 125 V CA 0.085 62.288 62.300 -0.162 0.000 1.023 125 V CB 1.375 33.062 31.823 -0.227 0.000 0.992 125 V HN 0.561 nan 8.190 nan 0.000 0.480 126 S N 3.365 119.039 115.700 -0.044 0.000 2.627 126 S HA 0.441 4.911 4.470 0.001 0.000 0.283 126 S C 0.733 175.339 174.600 0.010 0.000 1.127 126 S CA -0.036 58.142 58.200 -0.038 0.000 0.863 126 S CB 1.695 64.903 63.200 0.013 0.000 1.121 126 S HN 0.649 nan 8.310 nan 0.000 0.479 127 S N 1.579 117.317 115.700 0.062 0.000 2.365 127 S HA -0.118 4.353 4.470 0.001 0.000 0.225 127 S C 1.971 176.628 174.600 0.094 0.000 1.039 127 S CA 1.981 60.251 58.200 0.118 0.000 1.033 127 S CB -0.723 62.584 63.200 0.178 0.000 0.887 127 S HN 0.736 nan 8.310 nan 0.000 0.447 128 S N 1.265 117.010 115.700 0.074 0.000 2.368 128 S HA 0.005 4.475 4.470 0.001 0.000 0.224 128 S C 1.781 176.415 174.600 0.056 0.000 1.029 128 S CA 0.798 59.034 58.200 0.061 0.000 0.988 128 S CB -0.367 62.861 63.200 0.047 0.000 0.838 128 S HN 0.285 nan 8.310 nan 0.000 0.462 129 L N 1.708 122.964 121.223 0.055 0.000 2.156 129 L HA 0.142 4.482 4.340 0.001 0.000 0.208 129 L C 2.318 179.227 176.870 0.064 0.000 1.095 129 L CA 1.430 56.305 54.840 0.059 0.000 0.770 129 L CB -1.003 41.098 42.059 0.069 0.000 0.914 129 L HN 0.240 nan 8.230 nan 0.000 0.439 130 A N -0.595 122.263 122.820 0.063 0.000 1.902 130 A HA -0.238 4.083 4.320 0.001 0.000 0.217 130 A C 2.340 179.969 177.584 0.075 0.000 1.181 130 A CA 1.929 54.006 52.037 0.067 0.000 0.623 130 A CB -0.455 18.579 19.000 0.056 0.000 0.818 130 A HN 0.458 nan 8.150 nan 0.000 0.443 131 K N -0.654 119.795 120.400 0.083 0.000 2.057 131 K HA -0.183 4.138 4.320 0.001 0.000 0.207 131 K C 2.173 178.804 176.600 0.050 0.000 1.049 131 K CA 1.536 57.869 56.287 0.077 0.000 0.931 131 K CB -0.158 32.387 32.500 0.075 0.000 0.714 131 K HN 0.713 nan 8.250 nan 0.000 0.440 132 E N 0.778 121.005 120.200 0.045 0.000 2.058 132 E HA -0.190 4.161 4.350 0.001 0.000 0.194 132 E C 1.940 178.561 176.600 0.036 0.000 0.997 132 E CA 1.335 57.755 56.400 0.034 0.000 0.801 132 E CB 0.133 29.853 29.700 0.033 0.000 0.746 132 E HN 0.020 nan 8.360 nan 0.000 0.450 133 V N 1.214 121.155 119.914 0.045 0.000 2.295 133 V HA -0.257 3.863 4.120 0.001 0.000 0.246 133 V C 2.475 178.595 176.094 0.043 0.000 1.049 133 V CA 1.820 64.147 62.300 0.046 0.000 1.024 133 V CB -0.797 31.061 31.823 0.059 0.000 0.648 133 V HN 0.468 nan 8.190 nan 0.000 0.447 134 A N -0.451 122.399 122.820 0.050 0.000 1.902 134 A HA -0.210 4.110 4.320 0.001 0.000 0.217 134 A C 2.156 179.762 177.584 0.037 0.000 1.181 134 A CA 1.951 54.018 52.037 0.049 0.000 0.623 134 A CB -0.451 18.588 19.000 0.065 0.000 0.818 134 A HN 0.422 nan 8.150 nan 0.000 0.443 135 M N -0.655 118.963 119.600 0.030 0.000 2.476 135 M HA 0.101 4.582 4.480 0.001 0.000 0.262 135 M C 1.279 177.589 176.300 0.015 0.000 1.079 135 M CA 0.938 56.248 55.300 0.017 0.000 1.104 135 M CB -0.956 31.649 32.600 0.008 0.000 1.409 135 M HN 0.346 nan 8.290 nan 0.000 0.467 136 L N -0.800 120.435 121.223 0.019 0.000 2.628 136 L HA 0.239 4.580 4.340 0.001 0.000 0.229 136 L C 1.229 178.110 176.870 0.018 0.000 1.137 136 L CA 0.109 54.959 54.840 0.017 0.000 0.909 136 L CB -0.223 41.846 42.059 0.017 0.000 1.137 136 L HN 0.533 nan 8.230 nan 0.000 0.470 137 G N -0.218 108.595 108.800 0.022 0.000 2.157 137 G HA2 -0.217 3.744 3.960 0.001 0.000 0.239 137 G HA3 -0.217 3.744 3.960 0.001 0.000 0.239 137 G C 0.549 175.465 174.900 0.026 0.000 0.982 137 G CA -0.215 44.898 45.100 0.023 0.000 0.650 137 G HN 0.497 nan 8.290 nan 0.000 0.527 138 G N -0.447 108.372 108.800 0.031 0.000 2.539 138 G HA2 0.452 4.412 3.960 0.001 0.000 0.258 138 G HA3 0.452 4.412 3.960 0.001 0.000 0.258 138 G C -0.552 174.374 174.900 0.042 0.000 1.202 138 G CA 0.352 45.473 45.100 0.036 0.000 0.851 138 G HN 0.234 nan 8.290 nan 0.000 0.556 139 D N 0.795 121.222 120.400 0.045 0.000 2.456 139 D HA 0.193 4.834 4.640 0.001 0.000 0.219 139 D C 1.099 177.436 176.300 0.061 0.000 1.126 139 D CA -0.604 53.424 54.000 0.048 0.000 0.890 139 D CB 1.089 41.914 40.800 0.042 0.000 1.025 139 D HN 0.157 nan 8.370 nan 0.000 0.511 140 V N 1.702 121.653 119.914 0.061 0.000 3.271 140 V HA 0.110 4.230 4.120 0.001 0.000 0.327 140 V C 1.704 177.828 176.094 0.049 0.000 1.389 140 V CA 0.409 62.749 62.300 0.066 0.000 1.156 140 V CB -0.465 31.397 31.823 0.065 0.000 1.103 140 V HN 0.429 nan 8.190 nan 0.000 0.453 141 S N 0.599 116.326 115.700 0.044 0.000 2.442 141 S HA -0.182 4.288 4.470 0.001 0.000 0.236 141 S C 1.493 176.111 174.600 0.030 0.000 1.007 141 S CA 1.589 59.808 58.200 0.031 0.000 0.965 141 S CB -0.541 62.677 63.200 0.029 0.000 0.773 141 S HN 0.755 nan 8.310 nan 0.000 0.504 142 E N 0.609 120.840 120.200 0.052 0.000 2.482 142 E HA 0.156 4.507 4.350 0.001 0.000 0.196 142 E C 1.131 177.792 176.600 0.102 0.000 1.047 142 E CA 0.436 56.881 56.400 0.076 0.000 0.869 142 E CB -0.117 29.638 29.700 0.092 0.000 0.836 142 E HN 0.611 nan 8.360 nan 0.000 0.520 143 L N 0.215 121.462 121.223 0.040 0.000 2.766 143 L HA 0.283 4.623 4.340 0.001 0.000 0.242 143 L C 0.225 177.013 176.870 -0.136 0.000 1.136 143 L CA 0.004 54.833 54.840 -0.018 0.000 0.933 143 L CB 0.431 42.464 42.059 -0.043 0.000 1.241 143 L HN -0.029 nan 8.230 nan 0.000 0.522 144 L N -0.126 121.040 121.223 -0.095 0.000 2.370 144 L HA 0.551 4.892 4.340 0.001 0.000 0.266 144 L C -2.493 174.317 176.870 -0.099 0.000 1.002 144 L CA -2.042 52.738 54.840 -0.100 0.000 0.818 144 L CB 2.109 44.143 42.059 -0.041 0.000 1.325 144 L HN -0.286 nan 8.230 nan 0.000 0.418 145 P HA 0.036 nan 4.420 nan 0.000 0.269 145 P C 0.182 177.449 177.300 -0.054 0.000 1.215 145 P CA -0.183 62.868 63.100 -0.081 0.000 0.780 145 P CB 0.886 32.546 31.700 -0.066 0.000 0.898 146 E N 3.389 123.563 120.200 -0.043 0.000 2.118 146 E HA -0.158 4.192 4.350 0.001 0.000 0.195 146 E C -0.856 175.726 176.600 -0.029 0.000 0.992 146 E CA 2.152 58.535 56.400 -0.028 0.000 0.804 146 E CB -1.994 27.693 29.700 -0.022 0.000 0.741 146 E HN 0.399 nan 8.360 nan 0.000 0.458 147 P HA -0.141 nan 4.420 nan 0.000 0.218 147 P C 1.228 178.487 177.300 -0.069 0.000 1.148 147 P CA 1.035 64.108 63.100 -0.045 0.000 0.822 147 P CB 0.103 31.775 31.700 -0.047 0.000 0.784 148 V N -0.292 119.575 119.914 -0.080 0.000 2.407 148 V HA -0.155 3.966 4.120 0.001 0.000 0.245 148 V C 2.122 178.193 176.094 -0.040 0.000 1.041 148 V CA 1.636 63.870 62.300 -0.110 0.000 1.040 148 V CB -1.137 30.625 31.823 -0.103 0.000 0.671 148 V HN 0.104 nan 8.190 nan 0.000 0.455 149 N N 0.550 119.241 118.700 -0.015 0.000 2.104 149 N HA -0.165 4.576 4.740 0.001 0.000 0.190 149 N C 1.957 177.483 175.510 0.027 0.000 1.024 149 N CA 1.389 54.448 53.050 0.015 0.000 0.853 149 N CB -0.356 38.136 38.487 0.009 0.000 1.008 149 N HN 0.455 nan 8.380 nan 0.000 0.424 150 R N 0.797 121.305 120.500 0.013 0.000 2.083 150 R HA -0.032 4.308 4.340 0.001 0.000 0.237 150 R C 2.257 178.585 176.300 0.047 0.000 1.137 150 R CA 1.308 57.422 56.100 0.022 0.000 0.951 150 R CB -0.181 30.124 30.300 0.008 0.000 0.851 150 R HN 0.279 nan 8.270 nan 0.000 0.434 151 R N 0.006 120.536 120.500 0.050 0.000 2.115 151 R HA -0.069 4.272 4.340 0.001 0.000 0.226 151 R C 2.194 178.626 176.300 0.220 0.000 1.100 151 R CA 0.639 56.813 56.100 0.123 0.000 0.980 151 R CB -0.266 30.082 30.300 0.080 0.000 0.875 151 R HN 0.073 nan 8.270 nan 0.000 0.445 152 L N 1.134 122.479 121.223 0.202 0.000 2.056 152 L HA -0.110 4.230 4.340 0.001 0.000 0.207 152 L C 2.120 179.064 176.870 0.123 0.000 1.078 152 L CA 1.686 56.659 54.840 0.221 0.000 0.749 152 L CB -0.354 41.813 42.059 0.180 0.000 0.901 152 L HN 0.017 nan 8.230 nan 0.000 0.433 153 R N -0.621 119.932 120.500 0.088 0.000 2.096 153 R HA -0.156 4.185 4.340 0.001 0.000 0.235 153 R C 1.620 177.954 176.300 0.056 0.000 1.127 153 R CA 1.441 57.577 56.100 0.060 0.000 0.968 153 R CB -0.280 30.047 30.300 0.045 0.000 0.861 153 R HN 0.407 nan 8.270 nan 0.000 0.440 154 D N -0.295 120.146 120.400 0.068 0.000 2.269 154 D HA -0.068 4.572 4.640 0.001 0.000 0.208 154 D C 1.770 178.102 176.300 0.053 0.000 0.963 154 D CA 0.652 54.687 54.000 0.059 0.000 0.864 154 D CB 0.049 40.888 40.800 0.066 0.000 0.936 154 D HN 0.010 nan 8.370 nan 0.000 0.505 155 R N 0.316 120.854 120.500 0.063 0.000 2.148 155 R HA -0.004 4.337 4.340 0.001 0.000 0.223 155 R C 2.052 178.358 176.300 0.010 0.000 1.088 155 R CA 0.435 56.548 56.100 0.023 0.000 0.985 155 R CB -0.301 29.996 30.300 -0.006 0.000 0.880 155 R HN 0.322 nan 8.270 nan 0.000 0.451 156 L N 0.264 121.501 121.223 0.023 0.000 2.354 156 L HA 0.146 4.486 4.340 0.001 0.000 0.212 156 L C 0.569 177.448 176.870 0.015 0.000 1.091 156 L CA -0.302 54.548 54.840 0.016 0.000 0.828 156 L CB -1.264 40.808 42.059 0.021 0.000 0.973 156 L HN -0.041 nan 8.230 nan 0.000 0.461 157 N N 0.000 118.712 118.700 0.021 0.000 1.763 157 N HA 0.000 4.740 4.740 0.001 0.000 0.220 157 N CA 0.000 53.061 53.050 0.018 0.000 0.885 157 N CB 0.000 38.499 38.487 0.020 0.000 1.341 157 N HN 0.000 nan 8.380 nan 0.000 0.667