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 2fnj_1_A DATA FIRST_RESID 35 DATA SEQUENCE FVKPARIDIL LDMPPASRDL QLKHSWNSED RSLNIFVKED DKLTFHRHPV DATA SEQUENCE AQSTDCIRGK VGLTKGLHIW EIYWPTRQRG THAVVGVCTA DAPLHSVGYQ DATA SEQUENCE SLVGSTEQSW GWDLGRNKLY HDSKNCAGVT YPAILKNDEA FLVPDKFLVA DATA SEQUENCE LDMDEGTLSF IVDQQYLGIA FRGLRGKKLY PIVSAVWGHC EITMRYIGGL DATA SEQUENCE DPEPLPLMDL CRRTIRQ 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 35 F HA 0.000 nan 4.527 nan 0.000 0.279 35 F C 0.000 175.871 175.800 0.118 0.000 0.967 35 F CA 0.000 58.038 58.000 0.063 0.000 1.383 35 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 36 V N -0.931 119.110 119.914 0.211 0.000 2.383 36 V HA 0.498 4.616 4.120 -0.003 0.000 0.275 36 V C 0.497 176.565 176.094 -0.043 0.000 1.036 36 V CA -1.094 61.263 62.300 0.094 0.000 0.889 36 V CB 1.057 32.904 31.823 0.039 0.000 0.985 36 V HN 0.264 nan 8.190 nan 0.000 0.459 37 K N 6.610 126.960 120.400 -0.084 0.000 2.504 37 K HA 0.137 4.455 4.320 -0.003 0.000 0.278 37 K C -2.121 174.239 176.600 -0.400 0.000 1.025 37 K CA -0.622 55.468 56.287 -0.328 0.000 1.093 37 K CB -0.035 32.379 32.500 -0.143 0.000 0.873 37 K HN 0.640 nan 8.250 nan 0.000 0.483 38 P HA -0.089 nan 4.420 nan 0.000 0.269 38 P C 0.384 177.540 177.300 -0.241 0.000 1.215 38 P CA 0.025 62.893 63.100 -0.386 0.000 0.780 38 P CB 0.971 32.418 31.700 -0.423 0.000 0.898 39 A N 4.513 127.237 122.820 -0.161 0.000 1.883 39 A HA -0.321 3.998 4.320 -0.003 0.000 0.222 39 A C 2.283 179.800 177.584 -0.111 0.000 1.339 39 A CA 2.406 54.374 52.037 -0.115 0.000 0.692 39 A CB -1.382 17.565 19.000 -0.088 0.000 0.845 39 A HN 0.604 nan 8.150 nan 0.000 0.467 40 R N -0.903 119.529 120.500 -0.112 0.000 2.091 40 R HA -0.111 4.227 4.340 -0.003 0.000 0.238 40 R C 2.165 178.398 176.300 -0.111 0.000 1.136 40 R CA 1.695 57.734 56.100 -0.102 0.000 0.959 40 R CB -0.562 29.679 30.300 -0.098 0.000 0.856 40 R HN 0.661 nan 8.270 nan 0.000 0.437 41 I N 0.720 121.207 120.570 -0.138 0.000 2.179 41 I HA -0.283 3.886 4.170 -0.003 0.000 0.242 41 I C 2.445 178.499 176.117 -0.104 0.000 1.088 41 I CA 1.272 62.494 61.300 -0.129 0.000 1.357 41 I CB -0.417 37.483 38.000 -0.165 0.000 1.051 41 I HN 0.220 nan 8.210 nan 0.000 0.409 42 D N 1.385 121.717 120.400 -0.112 0.000 2.104 42 D HA -0.196 4.442 4.640 -0.003 0.000 0.194 42 D C 2.238 178.501 176.300 -0.062 0.000 0.994 42 D CA 1.625 55.578 54.000 -0.078 0.000 0.830 42 D CB 0.001 40.752 40.800 -0.080 0.000 0.959 42 D HN 0.313 nan 8.370 nan 0.000 0.452 43 I N 0.789 121.319 120.570 -0.067 0.000 2.252 43 I HA -0.219 3.949 4.170 -0.003 0.000 0.245 43 I C 2.706 178.789 176.117 -0.056 0.000 1.102 43 I CA 0.363 61.630 61.300 -0.055 0.000 1.385 43 I CB -0.169 37.798 38.000 -0.056 0.000 1.064 43 I HN 0.100 nan 8.210 nan 0.000 0.414 44 L N 0.590 121.771 121.223 -0.070 0.000 2.083 44 L HA -0.196 4.142 4.340 -0.003 0.000 0.209 44 L C 2.362 179.192 176.870 -0.067 0.000 1.083 44 L CA 1.479 56.274 54.840 -0.076 0.000 0.752 44 L CB -0.065 41.934 42.059 -0.100 0.000 0.899 44 L HN 0.260 nan 8.230 nan 0.000 0.433 45 L N -0.714 120.474 121.223 -0.059 0.000 2.465 45 L HA -0.159 4.179 4.340 -0.003 0.000 0.224 45 L C 1.617 178.469 176.870 -0.030 0.000 1.145 45 L CA 0.747 55.561 54.840 -0.043 0.000 0.834 45 L CB -0.400 41.641 42.059 -0.030 0.000 0.944 45 L HN 0.287 nan 8.230 nan 0.000 0.451 46 D N -0.617 119.765 120.400 -0.031 0.000 2.354 46 D HA 0.039 4.677 4.640 -0.003 0.000 0.209 46 D C 1.042 177.329 176.300 -0.021 0.000 1.015 46 D CA 0.179 54.165 54.000 -0.022 0.000 0.867 46 D CB 0.322 41.108 40.800 -0.023 0.000 0.933 46 D HN 0.071 nan 8.370 nan 0.000 0.520 47 M N 1.352 120.935 119.600 -0.027 0.000 2.228 47 M HA 0.264 4.742 4.480 -0.003 0.000 0.326 47 M C -2.013 174.277 176.300 -0.017 0.000 1.122 47 M CA -1.680 53.607 55.300 -0.022 0.000 1.161 47 M CB 0.612 33.195 32.600 -0.028 0.000 1.437 47 M HN -0.110 nan 8.290 nan 0.000 0.465 48 P HA 0.111 nan 4.420 nan 0.000 0.267 48 P C -2.537 174.763 177.300 -0.001 0.000 1.205 48 P CA -0.732 62.367 63.100 -0.002 0.000 0.765 48 P CB -0.662 31.041 31.700 0.004 0.000 0.828 49 P HA 0.035 nan 4.420 nan 0.000 0.267 49 P C -0.009 177.307 177.300 0.027 0.000 1.200 49 P CA -0.062 63.038 63.100 0.000 0.000 0.772 49 P CB 0.410 32.112 31.700 0.004 0.000 0.855 50 A N 3.420 126.267 122.820 0.045 0.000 2.561 50 A HA 0.221 4.540 4.320 -0.003 0.000 0.234 50 A C 1.090 178.738 177.584 0.106 0.000 1.055 50 A CA 0.220 52.327 52.037 0.117 0.000 0.756 50 A CB -0.694 18.462 19.000 0.260 0.000 0.986 50 A HN 0.699 nan 8.150 nan 0.000 0.505 51 S N 1.439 117.198 115.700 0.098 0.000 2.572 51 S HA 0.099 4.568 4.470 -0.003 0.000 0.267 51 S C 1.138 175.784 174.600 0.077 0.000 1.361 51 S CA 0.462 58.705 58.200 0.072 0.000 1.009 51 S CB 0.460 63.695 63.200 0.059 0.000 0.888 51 S HN 0.903 nan 8.310 nan 0.000 0.553 52 R N 0.932 121.464 120.500 0.054 0.000 2.127 52 R HA -0.126 4.213 4.340 -0.003 0.000 0.238 52 R C 1.673 178.000 176.300 0.044 0.000 1.134 52 R CA 2.242 58.370 56.100 0.048 0.000 0.975 52 R CB -1.182 29.139 30.300 0.034 0.000 0.865 52 R HN 0.907 nan 8.270 nan 0.000 0.447 53 D N -0.483 119.939 120.400 0.038 0.000 2.117 53 D HA -0.114 4.525 4.640 -0.003 0.000 0.198 53 D C 1.833 178.143 176.300 0.017 0.000 0.982 53 D CA 1.302 55.314 54.000 0.020 0.000 0.828 53 D CB -0.023 40.786 40.800 0.015 0.000 0.967 53 D HN 0.341 nan 8.370 nan 0.000 0.464 54 L N -0.061 121.198 121.223 0.060 0.000 2.141 54 L HA -0.146 4.193 4.340 -0.003 0.000 0.209 54 L C 2.598 179.537 176.870 0.114 0.000 1.094 54 L CA 0.993 55.889 54.840 0.093 0.000 0.763 54 L CB -0.426 41.759 42.059 0.210 0.000 0.908 54 L HN 0.178 nan 8.230 nan 0.000 0.437 55 Q N -0.186 119.695 119.800 0.135 0.000 2.124 55 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 55 Q C 2.321 178.341 176.000 0.033 0.000 0.977 55 Q CA 1.240 57.122 55.803 0.131 0.000 0.850 55 Q CB -0.111 28.690 28.738 0.106 0.000 0.901 55 Q HN 0.525 nan 8.270 nan 0.000 0.429 56 L N 0.460 121.685 121.223 0.003 0.000 2.156 56 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 56 L C 2.151 178.967 176.870 -0.091 0.000 1.095 56 L CA 1.014 55.837 54.840 -0.028 0.000 0.770 56 L CB -0.192 41.860 42.059 -0.012 0.000 0.914 56 L HN 0.119 nan 8.230 nan 0.000 0.439 57 K N -0.979 119.328 120.400 -0.155 0.000 2.211 57 K HA -0.093 4.226 4.320 -0.003 0.000 0.203 57 K C 1.242 177.558 176.600 -0.473 0.000 1.050 57 K CA 0.805 56.909 56.287 -0.305 0.000 0.945 57 K CB -0.012 32.258 32.500 -0.384 0.000 0.732 57 K HN 0.395 nan 8.250 nan 0.000 0.451 58 H N 0.132 119.035 119.070 -0.277 0.000 2.505 58 H HA 0.123 4.677 4.556 -0.003 0.000 0.286 58 H C 0.706 175.836 175.328 -0.330 0.000 1.072 58 H CA -0.053 55.772 56.048 -0.373 0.000 1.141 58 H CB 0.299 29.683 29.762 -0.630 0.000 1.550 58 H HN 0.137 nan 8.280 nan 0.000 0.547 59 S N -0.594 115.004 115.700 -0.170 0.000 2.652 59 S HA 0.101 4.569 4.470 -0.003 0.000 0.267 59 S C 0.186 174.678 174.600 -0.180 0.000 1.201 59 S CA -0.860 57.195 58.200 -0.241 0.000 0.996 59 S CB 0.688 63.828 63.200 -0.100 0.000 1.054 59 S HN 0.267 nan 8.310 nan 0.000 0.561 60 W N 1.106 122.430 121.300 0.040 0.000 2.193 60 W HA 0.232 4.891 4.660 -0.002 0.000 0.338 60 W C 0.934 177.460 176.519 0.012 0.000 1.310 60 W CA -0.342 57.024 57.345 0.034 0.000 1.243 60 W CB 0.208 29.719 29.460 0.086 0.000 1.165 60 W HN 0.571 nan 8.180 nan 0.000 0.566 61 N N 1.790 120.653 118.700 0.273 0.000 2.469 61 N HA -0.003 4.736 4.740 -0.003 0.000 0.239 61 N C 1.017 176.587 175.510 0.101 0.000 1.053 61 N CA 0.089 53.220 53.050 0.135 0.000 0.937 61 N CB 1.000 39.539 38.487 0.087 0.000 1.163 61 N HN 0.428 nan 8.380 nan 0.000 0.509 62 S N 2.404 118.164 115.700 0.099 0.000 2.469 62 S HA -0.086 4.382 4.470 -0.003 0.000 0.238 62 S C 0.869 175.492 174.600 0.038 0.000 0.998 62 S CA 0.936 59.181 58.200 0.075 0.000 0.957 62 S CB -0.087 63.168 63.200 0.091 0.000 0.764 62 S HN 0.666 nan 8.310 nan 0.000 0.514 63 E N 0.561 120.778 120.200 0.028 0.000 2.463 63 E HA 0.152 4.500 4.350 -0.003 0.000 0.193 63 E C -0.568 176.026 176.600 -0.011 0.000 1.041 63 E CA 0.004 56.408 56.400 0.008 0.000 0.879 63 E CB 0.293 29.997 29.700 0.008 0.000 0.997 63 E HN 0.342 nan 8.360 nan 0.000 0.478 64 D N 1.067 121.457 120.400 -0.016 0.000 2.552 64 D HA 0.102 4.740 4.640 -0.003 0.000 0.285 64 D C -0.879 175.383 176.300 -0.063 0.000 1.206 64 D CA -0.264 53.708 54.000 -0.046 0.000 0.826 64 D CB 0.069 40.834 40.800 -0.058 0.000 1.179 64 D HN 0.074 nan 8.370 nan 0.000 0.508 65 R N -0.829 119.628 120.500 -0.072 0.000 2.781 65 R HA 0.654 4.993 4.340 -0.003 0.000 0.269 65 R C -0.757 175.484 176.300 -0.099 0.000 1.025 65 R CA -0.918 55.111 56.100 -0.119 0.000 0.914 65 R CB 0.800 31.013 30.300 -0.144 0.000 1.236 65 R HN 0.009 nan 8.270 nan 0.000 0.465 66 S N 0.303 115.928 115.700 -0.125 0.000 2.576 66 S HA 0.182 4.651 4.470 -0.003 0.000 0.276 66 S C 0.830 175.377 174.600 -0.088 0.000 1.339 66 S CA -0.797 57.348 58.200 -0.091 0.000 1.039 66 S CB 0.358 63.521 63.200 -0.063 0.000 0.902 66 S HN 0.569 nan 8.310 nan 0.000 0.516 67 L N 3.948 125.110 121.223 -0.102 0.000 2.660 67 L HA 0.171 4.509 4.340 -0.003 0.000 0.238 67 L C 0.887 177.774 176.870 0.028 0.000 1.161 67 L CA 0.010 54.826 54.840 -0.040 0.000 0.937 67 L CB -0.568 41.452 42.059 -0.064 0.000 1.122 67 L HN 0.603 nan 8.230 nan 0.000 0.435 68 N N -0.069 118.644 118.700 0.022 0.000 2.187 68 N HA 0.337 5.076 4.740 -0.003 0.000 0.212 68 N C 0.015 175.615 175.510 0.150 0.000 1.152 68 N CA 0.240 53.383 53.050 0.155 0.000 0.872 68 N CB 1.462 39.985 38.487 0.059 0.000 1.025 68 N HN 0.221 nan 8.380 nan 0.000 0.514 69 I N 0.678 121.272 120.570 0.040 0.000 2.689 69 I HA 0.418 4.587 4.170 -0.003 0.000 0.299 69 I C -1.341 174.791 176.117 0.024 0.000 1.059 69 I CA -1.150 60.091 61.300 -0.098 0.000 1.055 69 I CB 1.932 39.730 38.000 -0.337 0.000 1.243 69 I HN -0.162 nan 8.210 nan 0.000 0.425 70 F N 3.824 123.745 119.950 -0.048 0.000 2.608 70 F HA 0.685 5.210 4.527 -0.003 0.000 0.309 70 F C -1.300 174.537 175.800 0.061 0.000 1.103 70 F CA -1.120 56.875 58.000 -0.007 0.000 0.954 70 F CB 0.537 39.532 39.000 -0.008 0.000 1.267 70 F HN -0.008 nan 8.300 nan 0.000 0.444 71 V N 3.240 123.312 119.914 0.263 0.000 2.614 71 V HA 0.174 4.292 4.120 -0.003 0.000 0.291 71 V C 0.324 176.623 176.094 0.343 0.000 1.049 71 V CA -0.839 61.602 62.300 0.236 0.000 1.038 71 V CB 0.851 32.810 31.823 0.226 0.000 0.980 71 V HN 0.731 nan 8.190 nan 0.000 0.481 72 K N 4.040 124.593 120.400 0.255 0.000 2.447 72 K HA 0.056 4.374 4.320 -0.003 0.000 0.281 72 K C 0.981 177.709 176.600 0.213 0.000 1.031 72 K CA 0.058 56.514 56.287 0.282 0.000 1.019 72 K CB 0.789 33.402 32.500 0.188 0.000 0.918 72 K HN 0.651 nan 8.250 nan 0.000 0.476 73 E N 1.688 121.999 120.200 0.186 0.000 2.153 73 E HA -0.196 4.152 4.350 -0.003 0.000 0.194 73 E C 1.037 177.694 176.600 0.094 0.000 0.988 73 E CA 1.387 57.855 56.400 0.114 0.000 0.811 73 E CB 0.134 29.876 29.700 0.069 0.000 0.746 73 E HN 0.629 nan 8.360 nan 0.000 0.466 74 D N 0.005 120.463 120.400 0.097 0.000 2.349 74 D HA -0.075 4.563 4.640 -0.003 0.000 0.215 74 D C 0.109 176.458 176.300 0.082 0.000 1.016 74 D CA 0.420 54.467 54.000 0.078 0.000 0.870 74 D CB 0.247 41.089 40.800 0.070 0.000 0.917 74 D HN -0.046 nan 8.370 nan 0.000 0.524 75 D N 0.316 120.778 120.400 0.104 0.000 2.411 75 D HA 0.069 4.708 4.640 -0.003 0.000 0.239 75 D C 0.714 177.094 176.300 0.134 0.000 1.307 75 D CA -0.448 53.615 54.000 0.105 0.000 0.930 75 D CB 0.935 41.797 40.800 0.103 0.000 1.395 75 D HN -0.356 nan 8.370 nan 0.000 0.536 76 K N 1.690 122.163 120.400 0.122 0.000 2.442 76 K HA 0.020 4.339 4.320 -0.003 0.000 0.198 76 K C 1.421 178.128 176.600 0.179 0.000 1.044 76 K CA 0.512 56.885 56.287 0.143 0.000 0.948 76 K CB 0.244 32.804 32.500 0.099 0.000 0.762 76 K HN 0.545 nan 8.250 nan 0.000 0.472 77 L N 0.485 121.801 121.223 0.155 0.000 2.592 77 L HA 0.041 4.379 4.340 -0.003 0.000 0.227 77 L C 0.240 177.293 176.870 0.306 0.000 1.127 77 L CA 0.292 55.218 54.840 0.143 0.000 0.884 77 L CB 0.061 42.165 42.059 0.075 0.000 1.065 77 L HN -0.081 nan 8.230 nan 0.000 0.457 78 T N 0.413 115.164 114.554 0.328 0.000 2.861 78 T HA 0.496 4.844 4.350 -0.003 0.000 0.287 78 T C -0.655 174.170 174.700 0.210 0.000 1.003 78 T CA -0.378 61.889 62.100 0.278 0.000 0.977 78 T CB 1.846 70.787 68.868 0.122 0.000 0.996 78 T HN 0.021 nan 8.240 nan 0.000 0.448 79 F N 0.806 120.711 119.950 -0.076 0.000 2.523 79 F HA 0.823 5.349 4.527 -0.003 0.000 0.329 79 F C -0.464 175.110 175.800 -0.377 0.000 1.061 79 F CA -1.343 56.469 58.000 -0.314 0.000 0.967 79 F CB 1.063 39.704 39.000 -0.599 0.000 1.218 79 F HN 0.684 nan 8.300 nan 0.000 0.480 80 H N 1.025 119.835 119.070 -0.434 0.000 2.600 80 H HA 0.500 5.054 4.556 -0.003 0.000 0.357 80 H C -1.179 173.840 175.328 -0.516 0.000 1.106 80 H CA -1.006 54.667 56.048 -0.624 0.000 1.193 80 H CB 1.413 30.554 29.762 -1.034 0.000 1.594 80 H HN 0.892 nan 8.280 nan 0.000 0.526 81 R N 3.774 124.065 120.500 -0.348 0.000 2.346 81 R HA 0.229 4.568 4.340 -0.003 0.000 0.311 81 R C -0.671 175.560 176.300 -0.116 0.000 0.983 81 R CA -0.714 55.299 56.100 -0.145 0.000 0.880 81 R CB 0.473 30.764 30.300 -0.015 0.000 1.100 81 R HN 0.702 nan 8.270 nan 0.000 0.453 82 H N 4.343 123.476 119.070 0.106 0.000 2.707 82 H HA 0.068 4.623 4.556 -0.003 0.000 0.359 82 H C -1.782 173.479 175.328 -0.112 0.000 1.113 82 H CA -1.680 54.404 56.048 0.061 0.000 1.422 82 H CB 1.170 30.994 29.762 0.103 0.000 1.443 82 H HN 0.465 nan 8.280 nan 0.000 0.591 83 P HA -0.006 nan 4.420 nan 0.000 0.232 83 P C -0.303 176.968 177.300 -0.048 0.000 1.738 83 P CA -0.005 62.969 63.100 -0.209 0.000 0.948 83 P CB -0.494 30.980 31.700 -0.377 0.000 1.943 84 V N 1.535 121.463 119.914 0.024 0.000 2.461 84 V HA 0.340 4.459 4.120 -0.003 0.000 0.275 84 V C 1.140 177.267 176.094 0.056 0.000 1.047 84 V CA -0.669 61.653 62.300 0.036 0.000 0.955 84 V CB 0.739 32.593 31.823 0.051 0.000 0.988 84 V HN 0.353 nan 8.190 nan 0.000 0.471 85 A N 4.721 127.550 122.820 0.016 0.000 2.407 85 A HA 0.434 4.753 4.320 -0.003 0.000 0.248 85 A C 0.719 178.157 177.584 -0.244 0.000 1.082 85 A CA -0.218 51.815 52.037 -0.007 0.000 0.785 85 A CB 0.095 19.092 19.000 -0.005 0.000 1.020 85 A HN 0.918 nan 8.150 nan 0.000 0.489 86 Q N -0.664 118.680 119.800 -0.759 0.000 2.439 86 Q HA -0.154 4.184 4.340 -0.003 0.000 0.325 86 Q C -0.122 175.537 176.000 -0.568 0.000 1.372 86 Q CA 1.459 56.690 55.803 -0.954 0.000 0.909 86 Q CB -1.808 26.670 28.738 -0.433 0.000 1.167 86 Q HN 0.947 nan 8.270 nan 0.000 0.418 87 S N -0.695 114.715 115.700 -0.485 0.000 2.546 87 S HA 0.668 5.137 4.470 -0.003 0.000 0.272 87 S C -0.741 173.908 174.600 0.082 0.000 1.140 87 S CA -0.247 57.907 58.200 -0.077 0.000 0.920 87 S CB 1.855 65.123 63.200 0.113 0.000 1.083 87 S HN 0.142 nan 8.310 nan 0.000 0.476 88 T N 4.175 118.740 114.554 0.019 0.000 2.807 88 T HA 0.565 4.914 4.350 -0.003 0.000 0.279 88 T C -1.535 173.225 174.700 0.100 0.000 0.993 88 T CA -0.742 61.411 62.100 0.089 0.000 0.970 88 T CB 1.077 69.951 68.868 0.010 0.000 0.950 88 T HN 0.609 nan 8.240 nan 0.000 0.441 89 D N 1.453 121.929 120.400 0.126 0.000 2.738 89 D HA 0.560 5.199 4.640 -0.003 0.000 0.237 89 D C -0.670 175.607 176.300 -0.039 0.000 1.123 89 D CA -0.304 53.742 54.000 0.076 0.000 0.856 89 D CB 2.115 42.952 40.800 0.062 0.000 1.552 89 D HN 0.501 nan 8.370 nan 0.000 0.480 90 C N 0.963 120.199 119.300 -0.106 0.000 3.108 90 C HA 0.810 5.268 4.460 -0.003 0.000 0.321 90 C C -0.308 174.471 174.990 -0.350 0.000 1.357 90 C CA -0.759 58.138 59.018 -0.202 0.000 1.562 90 C CB 1.940 29.646 27.740 -0.057 0.000 2.003 90 C HN 0.711 nan 8.230 nan 0.000 0.460 91 I N 0.468 120.787 120.570 -0.418 0.000 2.743 91 I HA 0.458 4.626 4.170 -0.003 0.000 0.292 91 I C -0.938 175.121 176.117 -0.096 0.000 1.343 91 I CA -0.285 60.782 61.300 -0.389 0.000 1.038 91 I CB 1.278 38.808 38.000 -0.783 0.000 1.311 91 I HN 0.726 nan 8.210 nan 0.000 0.426 92 R N 3.668 124.198 120.500 0.049 0.000 2.536 92 R HA 0.602 4.941 4.340 -0.003 0.000 0.279 92 R C 0.110 176.610 176.300 0.333 0.000 1.001 92 R CA -0.442 55.775 56.100 0.193 0.000 1.027 92 R CB 1.678 31.976 30.300 -0.003 0.000 1.096 92 R HN 0.807 nan 8.270 nan 0.000 0.502 93 G N 0.760 109.744 108.800 0.307 0.000 2.572 93 G HA2 0.034 3.992 3.960 -0.003 0.000 0.261 93 G HA3 0.034 3.992 3.960 -0.003 0.000 0.261 93 G C 0.248 175.245 174.900 0.163 0.000 1.197 93 G CA -0.389 44.786 45.100 0.126 0.000 0.870 93 G HN 0.582 nan 8.290 nan 0.000 0.548 94 K N -0.858 119.575 120.400 0.055 0.000 2.057 94 K HA -0.029 4.289 4.320 -0.003 0.000 0.206 94 K C 0.713 177.355 176.600 0.070 0.000 1.050 94 K CA 0.692 57.011 56.287 0.052 0.000 0.935 94 K CB -0.080 32.394 32.500 -0.043 0.000 0.715 94 K HN 0.202 nan 8.250 nan 0.000 0.439 95 V N 1.637 121.514 119.914 -0.063 0.000 2.383 95 V HA 0.271 4.390 4.120 -0.003 0.000 0.275 95 V C 0.360 176.210 176.094 -0.406 0.000 1.036 95 V CA -0.952 61.243 62.300 -0.174 0.000 0.889 95 V CB 1.110 32.796 31.823 -0.227 0.000 0.985 95 V HN 0.258 nan 8.190 nan 0.000 0.459 96 G N 5.202 113.559 108.800 -0.740 0.000 2.339 96 G HA2 0.580 4.538 3.960 -0.003 0.000 0.287 96 G HA3 0.580 4.538 3.960 -0.003 0.000 0.287 96 G C -0.632 173.926 174.900 -0.570 0.000 1.163 96 G CA -0.509 43.812 45.100 -1.299 0.000 0.872 96 G HN 0.619 nan 8.290 nan 0.000 0.464 97 L N 1.950 122.906 121.223 -0.445 0.000 2.307 97 L HA 0.465 4.803 4.340 -0.003 0.000 0.282 97 L C 1.465 178.237 176.870 -0.162 0.000 1.051 97 L CA -0.569 54.097 54.840 -0.291 0.000 0.804 97 L CB 1.987 43.855 42.059 -0.319 0.000 1.197 97 L HN 0.761 nan 8.230 nan 0.000 0.431 98 T N -1.950 112.552 114.554 -0.086 0.000 2.954 98 T HA 0.206 4.554 4.350 -0.003 0.000 0.252 98 T C 0.203 174.907 174.700 0.008 0.000 0.983 98 T CA -0.240 61.837 62.100 -0.038 0.000 0.941 98 T CB 0.327 69.175 68.868 -0.033 0.000 1.141 98 T HN 0.609 nan 8.240 nan 0.000 0.500 99 K N 0.114 120.548 120.400 0.056 0.000 2.522 99 K HA 0.654 4.972 4.320 -0.003 0.000 0.275 99 K C 0.011 176.712 176.600 0.170 0.000 1.006 99 K CA -0.717 55.618 56.287 0.080 0.000 0.890 99 K CB 1.288 33.819 32.500 0.052 0.000 1.475 99 K HN 0.521 nan 8.250 nan 0.000 0.441 100 G N 0.065 108.912 108.800 0.078 0.000 2.814 100 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.677 100 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.677 100 G C -1.434 173.426 174.900 -0.068 0.000 1.429 100 G CA -0.299 44.793 45.100 -0.014 0.000 0.868 100 G HN 0.739 nan 8.290 nan 0.000 0.553 101 L N 1.961 123.046 121.223 -0.230 0.000 2.275 101 L HA 0.778 5.117 4.340 -0.003 0.000 0.288 101 L C 0.111 176.742 176.870 -0.400 0.000 1.046 101 L CA -0.657 54.068 54.840 -0.192 0.000 0.805 101 L CB 0.842 42.811 42.059 -0.149 0.000 1.193 101 L HN 0.717 nan 8.230 nan 0.000 0.426 102 H N 6.269 125.355 119.070 0.027 0.000 2.679 102 H HA 0.554 5.109 4.556 -0.002 0.000 0.360 102 H C -1.003 174.324 175.328 -0.002 0.000 1.105 102 H CA -0.537 55.556 56.048 0.076 0.000 1.196 102 H CB 2.153 32.087 29.762 0.287 0.000 1.636 102 H HN 0.549 nan 8.280 nan 0.000 0.531 103 I N 2.695 123.248 120.570 -0.028 0.000 2.582 103 I HA 0.246 4.415 4.170 -0.003 0.000 0.292 103 I C -1.113 174.969 176.117 -0.057 0.000 1.066 103 I CA -0.870 60.339 61.300 -0.152 0.000 1.053 103 I CB 1.957 39.847 38.000 -0.182 0.000 1.241 103 I HN 0.543 nan 8.210 nan 0.000 0.421 104 W N 4.189 125.424 121.300 -0.108 0.000 3.033 104 W HA 0.678 5.336 4.660 -0.003 0.000 0.336 104 W C -1.104 175.401 176.519 -0.025 0.000 1.173 104 W CA -0.857 56.437 57.345 -0.084 0.000 1.185 104 W CB 0.718 30.180 29.460 0.003 0.000 1.425 104 W HN 0.405 nan 8.180 nan 0.000 0.536 105 E N 2.642 122.951 120.200 0.182 0.000 2.216 105 E HA 0.382 4.730 4.350 -0.003 0.000 0.279 105 E C -0.981 175.679 176.600 0.099 0.000 0.997 105 E CA -0.692 55.750 56.400 0.071 0.000 0.817 105 E CB 1.013 30.745 29.700 0.054 0.000 1.096 105 E HN 0.463 nan 8.360 nan 0.000 0.393 106 I N 4.610 125.114 120.570 -0.111 0.000 2.404 106 I HA 0.179 4.348 4.170 -0.003 0.000 0.293 106 I C -0.927 175.135 176.117 -0.092 0.000 0.992 106 I CA -0.708 60.533 61.300 -0.098 0.000 1.149 106 I CB 1.080 38.904 38.000 -0.293 0.000 1.315 106 I HN 0.593 nan 8.210 nan 0.000 0.446 107 Y N 7.263 127.563 120.300 0.001 0.000 2.388 107 Y HA 0.399 4.947 4.550 -0.003 0.000 0.328 107 Y C -1.432 174.560 175.900 0.153 0.000 0.963 107 Y CA -0.957 57.177 58.100 0.058 0.000 1.240 107 Y CB 0.918 39.405 38.460 0.045 0.000 1.118 107 Y HN 0.555 nan 8.280 nan 0.000 0.484 108 W N 10.898 131.990 121.300 -0.347 0.000 2.563 108 W HA 0.458 5.117 4.660 -0.003 0.000 0.301 108 W C -3.092 173.194 176.519 -0.390 0.000 1.006 108 W CA -3.221 53.935 57.345 -0.314 0.000 1.382 108 W CB 1.448 30.900 29.460 -0.014 0.000 1.262 108 W HN 0.497 nan 8.180 nan 0.000 0.403 109 P HA -0.087 nan 4.420 nan 0.000 0.257 109 P C 1.418 178.637 177.300 -0.135 0.000 1.162 109 P CA 1.396 64.378 63.100 -0.197 0.000 0.762 109 P CB 0.597 32.183 31.700 -0.189 0.000 0.753 110 T N 1.611 116.057 114.554 -0.181 0.000 2.822 110 T HA -0.215 4.133 4.350 -0.003 0.000 0.270 110 T C 1.267 175.757 174.700 -0.349 0.000 1.064 110 T CA 1.144 63.082 62.100 -0.270 0.000 1.131 110 T CB -0.423 68.316 68.868 -0.216 0.000 0.858 110 T HN 0.344 nan 8.240 nan 0.000 0.483 111 R N 0.833 121.142 120.500 -0.318 0.000 2.335 111 R HA 0.229 4.567 4.340 -0.003 0.000 0.223 111 R C 1.044 176.859 176.300 -0.808 0.000 0.940 111 R CA 0.169 56.009 56.100 -0.433 0.000 1.086 111 R CB 0.130 30.291 30.300 -0.232 0.000 1.073 111 R HN 0.567 nan 8.270 nan 0.000 0.504 112 Q N -0.402 118.954 119.800 -0.742 0.000 2.182 112 Q HA 0.224 4.562 4.340 -0.003 0.000 0.305 112 Q C 0.696 176.380 176.000 -0.525 0.000 0.880 112 Q CA -0.152 55.031 55.803 -1.034 0.000 1.131 112 Q CB 1.067 29.656 28.738 -0.248 0.000 1.237 112 Q HN 0.160 nan 8.270 nan 0.000 0.447 113 R N -0.527 119.563 120.500 -0.682 0.000 2.167 113 R HA 0.259 4.597 4.340 -0.003 0.000 0.195 113 R C 0.980 177.209 176.300 -0.118 0.000 1.027 113 R CA 0.615 56.517 56.100 -0.331 0.000 1.114 113 R CB 0.405 30.325 30.300 -0.633 0.000 1.075 113 R HN 0.326 nan 8.270 nan 0.000 0.538 114 G N 0.834 109.488 108.800 -0.243 0.000 2.539 114 G HA2 -0.402 3.557 3.960 -0.003 0.000 0.256 114 G HA3 -0.402 3.557 3.960 -0.003 0.000 0.256 114 G C 0.825 175.698 174.900 -0.044 0.000 1.233 114 G CA 0.541 45.710 45.100 0.115 0.000 0.936 114 G HN 0.342 nan 8.290 nan 0.000 0.571 115 T N -2.999 111.531 114.554 -0.039 0.000 2.995 115 T HA 0.191 4.539 4.350 -0.003 0.000 0.269 115 T C 0.909 175.302 174.700 -0.511 0.000 1.091 115 T CA 2.120 64.079 62.100 -0.235 0.000 1.128 115 T CB -0.105 68.660 68.868 -0.172 0.000 0.891 115 T HN 1.049 nan 8.240 nan 0.000 0.492 116 H N 0.473 119.537 119.070 -0.010 0.000 3.162 116 H HA 0.675 5.229 4.556 -0.003 0.000 0.309 116 H C -0.875 174.486 175.328 0.055 0.000 1.156 116 H CA -0.470 55.594 56.048 0.027 0.000 1.586 116 H CB 1.137 30.945 29.762 0.075 0.000 1.740 116 H HN 0.401 nan 8.280 nan 0.000 0.525 117 A N 3.058 125.874 122.820 -0.006 0.000 2.310 117 A HA 0.679 4.997 4.320 -0.003 0.000 0.304 117 A C -0.974 176.549 177.584 -0.101 0.000 1.231 117 A CA -0.631 51.314 52.037 -0.153 0.000 0.799 117 A CB 0.575 19.085 19.000 -0.817 0.000 1.162 117 A HN 0.391 nan 8.150 nan 0.000 0.486 118 V N 2.664 122.712 119.914 0.222 0.000 2.656 118 V HA 0.624 4.743 4.120 -0.003 0.000 0.307 118 V C -0.424 175.960 176.094 0.483 0.000 1.051 118 V CA -0.633 61.833 62.300 0.276 0.000 0.893 118 V CB 1.791 33.809 31.823 0.325 0.000 0.999 118 V HN 0.629 nan 8.190 nan 0.000 0.426 119 V N 2.947 123.158 119.914 0.496 0.000 2.656 119 V HA 1.027 5.145 4.120 -0.003 0.000 0.307 119 V C 0.512 177.072 176.094 0.777 0.000 1.051 119 V CA 0.561 63.290 62.300 0.714 0.000 0.893 119 V CB 1.394 33.741 31.823 0.873 0.000 0.999 119 V HN 1.200 nan 8.190 nan 0.000 0.426 120 G N 2.976 112.225 108.800 0.748 0.000 2.512 120 G HA2 0.632 4.590 3.960 -0.003 0.000 0.186 120 G HA3 0.632 4.590 3.960 -0.003 0.000 0.186 120 G C -1.117 174.151 174.900 0.613 0.000 1.189 120 G CA 0.325 45.842 45.100 0.695 0.000 0.994 120 G HN 1.389 nan 8.290 nan 0.000 0.506 121 V N -2.319 117.895 119.914 0.500 0.000 3.102 121 V HA 0.910 5.028 4.120 -0.003 0.000 0.312 121 V C 0.136 176.526 176.094 0.494 0.000 1.135 121 V CA -0.314 62.257 62.300 0.453 0.000 1.022 121 V CB 0.959 32.980 31.823 0.329 0.000 1.056 121 V HN 2.262 nan 8.190 nan 0.000 0.436 122 C N -0.334 119.242 119.300 0.460 0.000 3.320 122 C HA 0.923 5.381 4.460 -0.003 0.000 0.335 122 C C 0.301 175.561 174.990 0.451 0.000 1.430 122 C CA 0.209 59.508 59.018 0.469 0.000 1.271 122 C CB 0.884 28.797 27.740 0.288 0.000 1.609 122 C HN 1.626 nan 8.230 nan 0.000 0.457 123 T N -1.040 113.743 114.554 0.382 0.000 2.810 123 T HA 0.599 4.947 4.350 -0.003 0.000 0.277 123 T C 1.199 176.002 174.700 0.171 0.000 0.973 123 T CA 0.183 62.481 62.100 0.331 0.000 0.949 123 T CB 0.994 70.020 68.868 0.263 0.000 1.075 123 T HN 2.014 nan 8.240 nan 0.000 0.537 124 A N -0.112 122.774 122.820 0.109 0.000 2.172 124 A HA 0.031 4.350 4.320 -0.003 0.000 0.216 124 A C 1.675 179.214 177.584 -0.075 0.000 1.154 124 A CA 0.942 52.893 52.037 -0.143 0.000 0.701 124 A CB -0.675 18.281 19.000 -0.074 0.000 0.789 124 A HN 0.846 nan 8.150 nan 0.000 0.465 125 D N 0.024 120.427 120.400 0.004 0.000 2.350 125 D HA 0.242 4.880 4.640 -0.003 0.000 0.213 125 D C 0.816 177.112 176.300 -0.006 0.000 1.031 125 D CA 0.629 54.628 54.000 -0.001 0.000 0.861 125 D CB -0.021 40.791 40.800 0.020 0.000 0.926 125 D HN 0.394 nan 8.370 nan 0.000 0.520 126 A N 3.069 125.891 122.820 0.004 0.000 2.488 126 A HA 0.281 4.599 4.320 -0.003 0.000 0.249 126 A C -1.978 175.598 177.584 -0.013 0.000 1.083 126 A CA -0.839 51.198 52.037 0.000 0.000 0.768 126 A CB -0.054 18.966 19.000 0.032 0.000 1.017 126 A HN -0.054 nan 8.150 nan 0.000 0.496 127 P HA 0.112 nan 4.420 nan 0.000 0.268 127 P C 0.089 177.385 177.300 -0.007 0.000 1.205 127 P CA 0.024 63.115 63.100 -0.016 0.000 0.771 127 P CB 0.722 32.406 31.700 -0.026 0.000 0.858 128 L N 0.602 121.827 121.223 0.003 0.000 2.640 128 L HA 0.213 4.551 4.340 -0.003 0.000 0.230 128 L C 0.937 177.842 176.870 0.058 0.000 1.123 128 L CA 0.209 55.051 54.840 0.003 0.000 0.900 128 L CB -0.455 41.585 42.059 -0.031 0.000 1.146 128 L HN 0.538 nan 8.230 nan 0.000 0.484 129 H N -0.606 118.436 119.070 -0.047 0.000 2.895 129 H HA 0.604 5.158 4.556 -0.003 0.000 0.373 129 H C -1.209 174.094 175.328 -0.042 0.000 1.174 129 H CA -0.842 55.180 56.048 -0.043 0.000 1.144 129 H CB 2.226 31.962 29.762 -0.043 0.000 1.793 129 H HN -0.133 nan 8.280 nan 0.000 0.551 130 S N 3.078 118.237 115.700 -0.901 0.000 2.536 130 S HA 0.484 4.953 4.470 -0.003 0.000 0.271 130 S C -1.603 172.560 174.600 -0.728 0.000 1.134 130 S CA -0.730 57.088 58.200 -0.637 0.000 0.897 130 S CB 1.067 64.088 63.200 -0.300 0.000 1.094 130 S HN 0.477 nan 8.310 nan 0.000 0.473 131 V N 4.151 123.805 119.914 -0.434 0.000 2.461 131 V HA 0.756 4.874 4.120 -0.003 0.000 0.275 131 V C 1.050 177.001 176.094 -0.238 0.000 1.047 131 V CA 1.163 63.302 62.300 -0.267 0.000 0.955 131 V CB 0.097 31.833 31.823 -0.144 0.000 0.988 131 V HN 1.516 nan 8.190 nan 0.000 0.471 132 G N 4.563 113.198 108.800 -0.276 0.000 2.619 132 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.686 132 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.686 132 G C -1.062 173.669 174.900 -0.283 0.000 1.256 132 G CA -0.888 44.035 45.100 -0.295 0.000 0.826 132 G HN 0.574 nan 8.290 nan 0.000 0.619 133 Y N 1.846 122.062 120.300 -0.140 0.000 2.350 133 Y HA 0.576 5.124 4.550 -0.003 0.000 0.340 133 Y C 1.092 176.628 175.900 -0.606 0.000 1.006 133 Y CA 0.163 58.125 58.100 -0.231 0.000 1.166 133 Y CB 1.329 39.757 38.460 -0.053 0.000 1.168 133 Y HN 0.858 nan 8.280 nan 0.000 0.502 134 Q N -0.024 119.442 119.800 -0.557 0.000 2.738 134 Q HA 0.410 4.749 4.340 -0.003 0.000 0.301 134 Q C -1.497 174.321 176.000 -0.303 0.000 0.901 134 Q CA -1.154 54.238 55.803 -0.684 0.000 0.756 134 Q CB 1.252 29.814 28.738 -0.293 0.000 1.463 134 Q HN 0.407 nan 8.270 nan 0.000 0.432 135 S N 1.501 117.150 115.700 -0.086 0.000 3.869 135 S HA 0.174 4.643 4.470 -0.003 0.000 0.241 135 S C 0.997 175.578 174.600 -0.031 0.000 1.363 135 S CA -0.392 57.834 58.200 0.044 0.000 0.894 135 S CB -0.353 62.839 63.200 -0.012 0.000 1.519 135 S HN 0.509 nan 8.310 nan 0.000 0.470 136 L N 2.005 123.230 121.223 0.003 0.000 2.012 136 L HA -0.053 4.286 4.340 -0.003 0.000 0.210 136 L C 0.620 177.509 176.870 0.032 0.000 1.073 136 L CA 1.173 56.007 54.840 -0.010 0.000 0.748 136 L CB -0.032 42.027 42.059 -0.000 0.000 0.891 136 L HN 0.328 nan 8.230 nan 0.000 0.431 137 V N 0.650 120.633 119.914 0.116 0.000 2.485 137 V HA 0.226 4.345 4.120 -0.003 0.000 0.287 137 V C 1.114 177.310 176.094 0.171 0.000 1.022 137 V CA 1.034 63.433 62.300 0.165 0.000 1.067 137 V CB 0.368 32.353 31.823 0.269 0.000 0.967 137 V HN 0.678 nan 8.190 nan 0.000 0.479 138 G N 4.145 113.005 108.800 0.101 0.000 2.176 138 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.232 138 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.232 138 G C 0.976 175.872 174.900 -0.008 0.000 0.986 138 G CA 0.629 45.788 45.100 0.099 0.000 0.643 138 G HN 1.073 nan 8.290 nan 0.000 0.522 139 S N -0.614 115.044 115.700 -0.069 0.000 2.489 139 S HA 0.355 4.824 4.470 -0.003 0.000 0.228 139 S C 1.181 175.694 174.600 -0.146 0.000 0.995 139 S CA 1.689 59.815 58.200 -0.123 0.000 0.934 139 S CB 0.030 63.157 63.200 -0.121 0.000 0.771 139 S HN 1.875 nan 8.310 nan 0.000 0.522 140 T N -0.853 113.595 114.554 -0.176 0.000 2.742 140 T HA 0.548 4.896 4.350 -0.003 0.000 0.282 140 T C -0.162 174.320 174.700 -0.363 0.000 1.025 140 T CA -0.658 61.312 62.100 -0.216 0.000 1.020 140 T CB 1.268 70.047 68.868 -0.148 0.000 1.317 140 T HN -0.033 nan 8.240 nan 0.000 0.538 141 E N 0.179 120.169 120.200 -0.350 0.000 2.516 141 E HA 0.023 4.372 4.350 -0.003 0.000 0.199 141 E C 1.651 178.044 176.600 -0.345 0.000 1.069 141 E CA 0.519 56.661 56.400 -0.429 0.000 0.876 141 E CB -0.244 29.332 29.700 -0.207 0.000 0.843 141 E HN 0.488 nan 8.360 nan 0.000 0.530 142 Q N 0.201 119.834 119.800 -0.278 0.000 2.425 142 Q HA 0.145 4.483 4.340 -0.003 0.000 0.204 142 Q C 0.192 176.067 176.000 -0.208 0.000 0.933 142 Q CA 0.441 56.141 55.803 -0.172 0.000 0.939 142 Q CB 0.453 29.160 28.738 -0.051 0.000 1.044 142 Q HN 0.319 nan 8.270 nan 0.000 0.513 143 S N -1.210 114.248 115.700 -0.404 0.000 2.588 143 S HA 0.642 5.110 4.470 -0.003 0.000 0.275 143 S C -1.358 173.043 174.600 -0.331 0.000 1.130 143 S CA -0.916 57.197 58.200 -0.145 0.000 0.855 143 S CB 1.588 64.817 63.200 0.050 0.000 1.116 143 S HN 0.232 nan 8.310 nan 0.000 0.472 144 W N 0.587 121.858 121.300 -0.049 0.000 2.781 144 W HA 0.635 5.294 4.660 -0.002 0.000 0.333 144 W C -0.043 176.418 176.519 -0.096 0.000 1.047 144 W CA -0.897 56.189 57.345 -0.432 0.000 1.236 144 W CB 2.338 31.164 29.460 -1.057 0.000 1.394 144 W HN 1.200 nan 8.180 nan 0.000 0.466 145 G N 1.410 110.431 108.800 0.369 0.000 2.704 145 G HA2 0.483 4.441 3.960 -0.003 0.000 0.293 145 G HA3 0.483 4.441 3.960 -0.003 0.000 0.293 145 G C -2.716 172.632 174.900 0.747 0.000 1.421 145 G CA -0.664 44.809 45.100 0.622 0.000 0.870 145 G HN 0.318 nan 8.290 nan 0.000 0.492 146 W N 2.592 124.112 121.300 0.366 0.000 2.318 146 W HA 0.504 5.163 4.660 -0.002 0.000 0.315 146 W C -0.656 175.882 176.519 0.033 0.000 1.033 146 W CA -1.810 55.558 57.345 0.037 0.000 1.275 146 W CB 1.371 30.551 29.460 -0.465 0.000 1.250 146 W HN 0.413 nan 8.180 nan 0.000 0.421 147 D N 5.524 125.981 120.400 0.094 0.000 2.344 147 D HA -0.050 4.589 4.640 -0.003 0.000 0.253 147 D C 1.074 177.071 176.300 -0.506 0.000 1.255 147 D CA 0.047 54.015 54.000 -0.054 0.000 0.894 147 D CB 1.140 42.071 40.800 0.217 0.000 1.067 147 D HN 0.344 nan 8.370 nan 0.000 0.492 148 L N 4.563 125.343 121.223 -0.738 0.000 2.042 148 L HA -0.063 4.276 4.340 -0.003 0.000 0.210 148 L C 2.521 179.020 176.870 -0.620 0.000 1.076 148 L CA 1.971 56.211 54.840 -1.001 0.000 0.749 148 L CB -1.007 40.482 42.059 -0.950 0.000 0.893 148 L HN 0.633 nan 8.230 nan 0.000 0.432 149 G N -1.250 107.294 108.800 -0.427 0.000 2.394 149 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.215 149 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.215 149 G C 1.759 176.549 174.900 -0.182 0.000 1.165 149 G CA 0.233 45.156 45.100 -0.295 0.000 0.784 149 G HN 0.337 nan 8.290 nan 0.000 0.535 150 R N -0.025 120.398 120.500 -0.130 0.000 2.276 150 R HA 0.099 4.438 4.340 -0.003 0.000 0.196 150 R C 0.252 176.549 176.300 -0.005 0.000 0.961 150 R CA 0.239 56.314 56.100 -0.042 0.000 1.024 150 R CB -0.000 30.317 30.300 0.029 0.000 0.940 150 R HN 0.152 nan 8.270 nan 0.000 0.480 151 N N 1.266 119.956 118.700 -0.017 0.000 2.738 151 N HA -0.163 4.575 4.740 -0.003 0.000 0.249 151 N C -0.912 174.737 175.510 0.232 0.000 1.047 151 N CA 1.116 54.301 53.050 0.225 0.000 0.707 151 N CB -0.690 37.928 38.487 0.218 0.000 0.937 151 N HN 0.133 nan 8.380 nan 0.000 0.545 152 K N 0.412 120.884 120.400 0.120 0.000 2.324 152 K HA 0.578 4.896 4.320 -0.003 0.000 0.253 152 K C -0.284 176.222 176.600 -0.157 0.000 0.932 152 K CA -0.422 55.791 56.287 -0.124 0.000 0.799 152 K CB 1.355 33.607 32.500 -0.413 0.000 1.154 152 K HN 0.115 nan 8.250 nan 0.000 0.425 153 L N 4.635 125.729 121.223 -0.215 0.000 2.275 153 L HA 0.446 4.785 4.340 -0.003 0.000 0.288 153 L C -0.815 176.043 176.870 -0.021 0.000 1.046 153 L CA -0.691 54.105 54.840 -0.073 0.000 0.805 153 L CB 0.547 42.380 42.059 -0.377 0.000 1.193 153 L HN 0.587 nan 8.230 nan 0.000 0.426 154 Y N 1.414 122.013 120.300 0.498 0.000 2.409 154 Y HA 0.496 5.044 4.550 -0.003 0.000 0.343 154 Y C -0.334 175.785 175.900 0.364 0.000 0.973 154 Y CA -0.826 57.489 58.100 0.359 0.000 1.064 154 Y CB 1.873 40.467 38.460 0.224 0.000 1.207 154 Y HN 0.490 nan 8.280 nan 0.000 0.452 155 H N 2.522 121.765 119.070 0.289 0.000 3.179 155 H HA 0.216 4.771 4.556 -0.002 0.000 0.331 155 H C -0.830 174.468 175.328 -0.051 0.000 1.013 155 H CA -1.327 54.685 56.048 -0.061 0.000 1.430 155 H CB 1.089 30.797 29.762 -0.091 0.000 1.895 155 H HN 0.631 nan 8.280 nan 0.000 0.468 156 D N 3.041 123.097 120.400 -0.573 0.000 2.689 156 D HA -0.213 4.426 4.640 -0.003 0.000 0.237 156 D C 0.754 176.947 176.300 -0.178 0.000 1.148 156 D CA 1.383 55.120 54.000 -0.439 0.000 0.656 156 D CB -1.001 39.450 40.800 -0.583 0.000 1.050 156 D HN 0.586 nan 8.370 nan 0.000 0.426 157 S N -0.856 114.798 115.700 -0.076 0.000 2.500 157 S HA -0.169 4.300 4.470 -0.003 0.000 0.239 157 S C 1.702 176.281 174.600 -0.035 0.000 0.989 157 S CA 0.970 59.175 58.200 0.009 0.000 0.951 157 S CB 0.024 63.201 63.200 -0.038 0.000 0.759 157 S HN 0.477 nan 8.310 nan 0.000 0.523 158 K N 1.046 121.402 120.400 -0.074 0.000 2.288 158 K HA 0.105 4.424 4.320 -0.003 0.000 0.201 158 K C 1.085 177.662 176.600 -0.039 0.000 1.048 158 K CA 0.957 57.208 56.287 -0.061 0.000 0.956 158 K CB -0.091 32.365 32.500 -0.074 0.000 0.746 158 K HN 0.457 nan 8.250 nan 0.000 0.461 159 N N -0.917 117.758 118.700 -0.043 0.000 2.257 159 N HA 0.050 4.788 4.740 -0.003 0.000 0.200 159 N C -0.331 175.180 175.510 0.001 0.000 1.163 159 N CA 0.163 53.197 53.050 -0.025 0.000 0.891 159 N CB 0.929 39.391 38.487 -0.042 0.000 1.067 159 N HN -0.003 nan 8.380 nan 0.000 0.497 160 C N 1.581 120.890 119.300 0.015 0.000 2.396 160 C HA 0.745 5.203 4.460 -0.003 0.000 0.321 160 C C 0.740 175.797 174.990 0.111 0.000 1.233 160 C CA -1.585 57.469 59.018 0.059 0.000 1.440 160 C CB 0.714 28.494 27.740 0.067 0.000 2.110 160 C HN 0.327 nan 8.230 nan 0.000 0.473 161 A N 2.355 125.240 122.820 0.109 0.000 2.466 161 A HA 0.548 4.866 4.320 -0.003 0.000 0.238 161 A C 0.825 178.511 177.584 0.171 0.000 1.074 161 A CA 0.548 52.668 52.037 0.140 0.000 0.774 161 A CB -0.059 18.997 19.000 0.094 0.000 1.015 161 A HN 1.259 nan 8.150 nan 0.000 0.498 162 G N -0.675 108.252 108.800 0.211 0.000 2.569 162 G HA2 0.476 4.435 3.960 -0.003 0.000 0.249 162 G HA3 0.476 4.435 3.960 -0.003 0.000 0.249 162 G C -0.535 174.342 174.900 -0.038 0.000 1.216 162 G CA -0.237 44.871 45.100 0.013 0.000 0.845 162 G HN 0.891 nan 8.290 nan 0.000 0.568 163 V N 0.806 120.660 119.914 -0.100 0.000 2.487 163 V HA 0.293 4.411 4.120 -0.003 0.000 0.298 163 V C 0.540 176.585 176.094 -0.081 0.000 1.028 163 V CA -0.730 61.528 62.300 -0.070 0.000 0.860 163 V CB 1.680 33.463 31.823 -0.067 0.000 0.991 163 V HN 0.837 nan 8.190 nan 0.000 0.427 164 T N 4.890 119.418 114.554 -0.044 0.000 2.934 164 T HA 0.236 4.584 4.350 -0.003 0.000 0.306 164 T C -0.802 173.899 174.700 0.002 0.000 1.042 164 T CA 0.876 62.966 62.100 -0.017 0.000 1.145 164 T CB -0.195 68.659 68.868 -0.022 0.000 0.982 164 T HN 0.628 nan 8.240 nan 0.000 0.544 165 Y N 5.024 125.228 120.300 -0.160 0.000 2.390 165 Y HA 0.354 4.902 4.550 -0.003 0.000 0.324 165 Y C -2.677 173.064 175.900 -0.266 0.000 1.151 165 Y CA -2.376 55.529 58.100 -0.325 0.000 1.053 165 Y CB 1.852 39.982 38.460 -0.550 0.000 1.277 165 Y HN 0.410 nan 8.280 nan 0.000 0.432 166 P HA 0.082 nan 4.420 nan 0.000 0.269 166 P C 0.032 177.061 177.300 -0.451 0.000 1.209 166 P CA 0.590 63.106 63.100 -0.973 0.000 0.776 166 P CB 1.446 32.609 31.700 -0.895 0.000 0.876 167 A N 3.672 126.264 122.820 -0.379 0.000 2.070 167 A HA -0.163 4.155 4.320 -0.003 0.000 0.220 167 A C 2.011 179.516 177.584 -0.131 0.000 1.159 167 A CA 1.061 52.980 52.037 -0.197 0.000 0.656 167 A CB -1.324 17.570 19.000 -0.176 0.000 0.800 167 A HN 0.680 nan 8.150 nan 0.000 0.453 168 I N -0.273 120.228 120.570 -0.115 0.000 3.001 168 I HA 0.009 4.177 4.170 -0.003 0.000 0.268 168 I C 0.090 176.180 176.117 -0.046 0.000 1.267 168 I CA 0.070 61.349 61.300 -0.035 0.000 1.472 168 I CB -0.147 37.895 38.000 0.070 0.000 1.089 168 I HN 0.199 nan 8.210 nan 0.000 0.468 169 L N 2.649 123.829 121.223 -0.072 0.000 2.485 169 L HA 0.052 4.391 4.340 -0.003 0.000 0.275 169 L C 0.172 177.029 176.870 -0.022 0.000 1.207 169 L CA 0.518 55.336 54.840 -0.037 0.000 0.855 169 L CB 0.184 42.226 42.059 -0.029 0.000 1.114 169 L HN 0.207 nan 8.230 nan 0.000 0.485 170 K N 1.035 121.429 120.400 -0.009 0.000 2.480 170 K HA 0.404 4.723 4.320 -0.003 0.000 0.258 170 K C -0.157 176.441 176.600 -0.002 0.000 0.990 170 K CA -0.908 55.374 56.287 -0.008 0.000 0.857 170 K CB 1.398 33.893 32.500 -0.009 0.000 1.384 170 K HN 0.540 nan 8.250 nan 0.000 0.446 171 N N 0.668 119.366 118.700 -0.003 0.000 2.693 171 N HA -0.230 4.508 4.740 -0.003 0.000 0.249 171 N C -1.099 174.411 175.510 0.001 0.000 1.119 171 N CA 1.014 54.063 53.050 -0.001 0.000 0.717 171 N CB -0.912 37.573 38.487 -0.002 0.000 1.071 171 N HN 0.961 nan 8.380 nan 0.000 0.555 172 D N -0.419 119.983 120.400 0.002 0.000 2.911 172 D HA -0.204 4.434 4.640 -0.003 0.000 0.227 172 D C 0.173 176.476 176.300 0.005 0.000 1.164 172 D CA 1.672 55.675 54.000 0.005 0.000 0.782 172 D CB -0.545 40.258 40.800 0.004 0.000 1.094 172 D HN 0.764 nan 8.370 nan 0.000 0.425 173 E N -0.875 119.331 120.200 0.009 0.000 2.390 173 E HA 0.445 4.793 4.350 -0.003 0.000 0.261 173 E C 0.086 176.702 176.600 0.027 0.000 1.076 173 E CA -0.333 56.074 56.400 0.011 0.000 0.905 173 E CB 1.113 30.822 29.700 0.015 0.000 0.984 173 E HN 0.189 nan 8.360 nan 0.000 0.427 174 A N 2.870 125.699 122.820 0.015 0.000 2.316 174 A HA 0.402 4.720 4.320 -0.003 0.000 0.284 174 A C -1.117 176.513 177.584 0.075 0.000 1.115 174 A CA -0.612 51.437 52.037 0.019 0.000 0.812 174 A CB 0.213 19.187 19.000 -0.043 0.000 1.064 174 A HN 0.603 nan 8.150 nan 0.000 0.489 175 F N 3.154 123.066 119.950 -0.063 0.000 2.403 175 F HA 0.518 5.044 4.527 -0.003 0.000 0.355 175 F C -0.695 175.045 175.800 -0.099 0.000 1.119 175 F CA -1.011 56.958 58.000 -0.051 0.000 1.007 175 F CB 0.899 39.901 39.000 0.003 0.000 1.194 175 F HN 0.413 nan 8.300 nan 0.000 0.443 176 L N 7.536 128.428 121.223 -0.552 0.000 2.342 176 L HA 0.285 4.624 4.340 -0.003 0.000 0.285 176 L C -0.330 176.140 176.870 -0.668 0.000 1.095 176 L CA -0.766 53.776 54.840 -0.496 0.000 0.843 176 L CB 0.448 42.301 42.059 -0.343 0.000 1.201 176 L HN 0.320 nan 8.230 nan 0.000 0.445 177 V N 6.143 125.727 119.914 -0.549 0.000 2.470 177 V HA 0.147 4.265 4.120 -0.003 0.000 0.276 177 V C -1.287 174.633 176.094 -0.290 0.000 1.040 177 V CA -1.163 60.858 62.300 -0.465 0.000 1.008 177 V CB 0.470 31.883 31.823 -0.683 0.000 0.990 177 V HN 0.642 nan 8.190 nan 0.000 0.477 178 P HA 0.148 nan 4.420 nan 0.000 0.275 178 P C 0.368 177.738 177.300 0.118 0.000 1.270 178 P CA -0.316 62.772 63.100 -0.021 0.000 0.791 178 P CB 0.958 32.673 31.700 0.024 0.000 1.089 179 D N -0.498 119.971 120.400 0.115 0.000 2.133 179 D HA -0.142 4.496 4.640 -0.003 0.000 0.192 179 D C 0.502 176.988 176.300 0.310 0.000 1.001 179 D CA 1.814 55.908 54.000 0.157 0.000 0.844 179 D CB 0.014 40.953 40.800 0.232 0.000 0.944 179 D HN 0.431 nan 8.370 nan 0.000 0.447 180 K N -0.492 120.118 120.400 0.349 0.000 2.259 180 K HA 0.533 4.851 4.320 -0.003 0.000 0.252 180 K C -0.563 176.271 176.600 0.390 0.000 0.936 180 K CA -0.705 55.764 56.287 0.303 0.000 0.810 180 K CB 2.310 34.957 32.500 0.245 0.000 1.143 180 K HN -0.025 nan 8.250 nan 0.000 0.427 181 F N -0.953 119.140 119.950 0.239 0.000 2.741 181 F HA 0.509 5.034 4.527 -0.003 0.000 0.311 181 F C -1.836 174.116 175.800 0.253 0.000 1.149 181 F CA -1.459 56.694 58.000 0.254 0.000 0.930 181 F CB 0.837 40.025 39.000 0.313 0.000 1.312 181 F HN 0.173 nan 8.300 nan 0.000 0.450 182 L N 2.355 123.816 121.223 0.397 0.000 2.325 182 L HA 0.815 5.154 4.340 -0.003 0.000 0.278 182 L C -0.878 176.097 176.870 0.175 0.000 1.023 182 L CA -1.415 53.527 54.840 0.169 0.000 0.811 182 L CB 1.924 44.042 42.059 0.098 0.000 1.249 182 L HN 0.560 nan 8.230 nan 0.000 0.431 183 V N 1.849 121.617 119.914 -0.243 0.000 2.384 183 V HA 0.655 4.774 4.120 -0.003 0.000 0.287 183 V C 0.024 175.615 176.094 -0.839 0.000 1.020 183 V CA -0.533 61.388 62.300 -0.631 0.000 0.850 183 V CB 1.513 32.720 31.823 -1.027 0.000 0.987 183 V HN 0.832 nan 8.190 nan 0.000 0.436 184 A N 5.530 127.974 122.820 -0.626 0.000 2.285 184 A HA 0.803 5.121 4.320 -0.003 0.000 0.310 184 A C -1.049 176.320 177.584 -0.358 0.000 1.266 184 A CA -0.438 51.352 52.037 -0.412 0.000 0.832 184 A CB 0.860 19.746 19.000 -0.190 0.000 1.163 184 A HN 0.800 nan 8.150 nan 0.000 0.499 185 L N 2.695 123.768 121.223 -0.250 0.000 2.276 185 L HA 0.524 4.862 4.340 -0.003 0.000 0.286 185 L C -0.863 176.018 176.870 0.018 0.000 1.024 185 L CA -0.136 54.663 54.840 -0.069 0.000 0.826 185 L CB 1.394 43.539 42.059 0.145 0.000 1.211 185 L HN 0.599 nan 8.230 nan 0.000 0.422 186 D N 5.318 125.701 120.400 -0.028 0.000 2.443 186 D HA 0.172 4.811 4.640 -0.003 0.000 0.221 186 D C 0.675 176.968 176.300 -0.011 0.000 1.097 186 D CA -0.318 53.671 54.000 -0.018 0.000 0.865 186 D CB 0.965 41.738 40.800 -0.045 0.000 1.034 186 D HN 0.470 nan 8.370 nan 0.000 0.511 187 M N 1.904 121.524 119.600 0.033 0.000 2.659 187 M HA -0.005 4.473 4.480 -0.003 0.000 0.243 187 M C 0.652 176.949 176.300 -0.004 0.000 1.111 187 M CA 0.425 55.731 55.300 0.010 0.000 1.070 187 M CB -0.110 32.518 32.600 0.047 0.000 1.525 187 M HN 0.343 nan 8.290 nan 0.000 0.517 188 D N 0.081 120.476 120.400 -0.008 0.000 2.149 188 D HA -0.077 4.562 4.640 -0.003 0.000 0.206 188 D C 1.500 177.787 176.300 -0.022 0.000 0.967 188 D CA 0.974 54.965 54.000 -0.014 0.000 0.848 188 D CB 0.099 40.887 40.800 -0.020 0.000 0.998 188 D HN 0.430 nan 8.370 nan 0.000 0.474 189 E N -0.260 119.923 120.200 -0.029 0.000 2.447 189 E HA 0.183 4.532 4.350 -0.003 0.000 0.195 189 E C 0.413 176.989 176.600 -0.040 0.000 1.028 189 E CA 0.091 56.472 56.400 -0.031 0.000 0.876 189 E CB 0.547 30.227 29.700 -0.033 0.000 0.885 189 E HN 0.230 nan 8.360 nan 0.000 0.500 190 G N 2.394 111.162 108.800 -0.053 0.000 2.289 190 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.280 190 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.280 190 G C 0.116 174.955 174.900 -0.100 0.000 1.089 190 G CA 0.622 45.670 45.100 -0.086 0.000 0.939 190 G HN 0.306 nan 8.290 nan 0.000 0.499 191 T N -2.849 111.652 114.554 -0.088 0.000 2.906 191 T HA 0.798 5.146 4.350 -0.003 0.000 0.295 191 T C -0.716 173.925 174.700 -0.099 0.000 1.075 191 T CA -0.954 61.098 62.100 -0.079 0.000 1.005 191 T CB 2.761 71.600 68.868 -0.048 0.000 1.136 191 T HN 1.315 nan 8.240 nan 0.000 0.498 192 L N 2.123 123.294 121.223 -0.087 0.000 2.385 192 L HA 0.838 5.176 4.340 -0.003 0.000 0.273 192 L C -0.561 176.167 176.870 -0.238 0.000 0.990 192 L CA 0.093 54.843 54.840 -0.150 0.000 0.821 192 L CB 2.062 44.111 42.059 -0.016 0.000 1.279 192 L HN 1.214 nan 8.230 nan 0.000 0.412 193 S N 2.303 117.762 115.700 -0.402 0.000 2.638 193 S HA 0.809 5.277 4.470 -0.003 0.000 0.274 193 S C -1.127 173.132 174.600 -0.569 0.000 1.157 193 S CA -0.708 57.275 58.200 -0.362 0.000 0.826 193 S CB 1.383 64.518 63.200 -0.108 0.000 1.139 193 S HN 0.315 nan 8.310 nan 0.000 0.474 194 F N -0.187 119.717 119.950 -0.076 0.000 2.577 194 F HA 0.744 5.270 4.527 -0.002 0.000 0.318 194 F C -0.632 175.209 175.800 0.068 0.000 1.065 194 F CA -0.926 57.105 58.000 0.052 0.000 0.929 194 F CB 1.642 40.703 39.000 0.102 0.000 1.237 194 F HN 0.460 nan 8.300 nan 0.000 0.468 195 I N 2.339 123.131 120.570 0.370 0.000 2.436 195 I HA 0.573 4.741 4.170 -0.003 0.000 0.289 195 I C -1.132 175.213 176.117 0.379 0.000 1.010 195 I CA -0.563 60.922 61.300 0.309 0.000 1.098 195 I CB 1.978 40.123 38.000 0.242 0.000 1.266 195 I HN 0.214 nan 8.210 nan 0.000 0.434 196 V N 4.637 124.757 119.914 0.344 0.000 2.531 196 V HA 0.353 4.471 4.120 -0.003 0.000 0.301 196 V C -0.418 175.833 176.094 0.262 0.000 1.034 196 V CA -0.705 61.812 62.300 0.362 0.000 0.865 196 V CB 1.612 33.707 31.823 0.453 0.000 0.995 196 V HN 0.834 nan 8.190 nan 0.000 0.424 197 D N 3.513 124.039 120.400 0.210 0.000 2.708 197 D HA -0.207 4.432 4.640 -0.003 0.000 0.236 197 D C 1.026 177.405 176.300 0.132 0.000 1.146 197 D CA 1.410 55.496 54.000 0.144 0.000 0.662 197 D CB -0.547 40.322 40.800 0.115 0.000 1.059 197 D HN 0.872 nan 8.370 nan 0.000 0.428 198 Q N -3.254 116.633 119.800 0.144 0.000 2.324 198 Q HA -0.274 4.064 4.340 -0.003 0.000 0.200 198 Q C -0.341 175.748 176.000 0.149 0.000 0.645 198 Q CA 1.229 57.107 55.803 0.124 0.000 1.377 198 Q CB -0.957 27.833 28.738 0.086 0.000 1.486 198 Q HN 0.617 nan 8.270 nan 0.000 0.796 199 Q N 0.438 120.350 119.800 0.186 0.000 2.314 199 Q HA 0.301 4.639 4.340 -0.003 0.000 0.259 199 Q C -0.786 175.382 176.000 0.280 0.000 0.951 199 Q CA -0.381 55.559 55.803 0.228 0.000 0.909 199 Q CB 0.958 29.819 28.738 0.206 0.000 1.236 199 Q HN 0.126 nan 8.270 nan 0.000 0.444 200 Y N 3.139 123.517 120.300 0.129 0.000 2.465 200 Y HA -0.001 4.548 4.550 -0.002 0.000 0.331 200 Y C 0.307 176.198 175.900 -0.016 0.000 1.102 200 Y CA 0.390 58.520 58.100 0.050 0.000 1.358 200 Y CB 0.394 38.852 38.460 -0.003 0.000 1.213 200 Y HN 0.636 nan 8.280 nan 0.000 0.525 201 L N 6.210 127.146 121.223 -0.477 0.000 2.628 201 L HA 0.335 4.674 4.340 -0.003 0.000 0.229 201 L C 1.014 177.298 176.870 -0.977 0.000 1.137 201 L CA 0.319 54.741 54.840 -0.696 0.000 0.909 201 L CB -0.896 40.738 42.059 -0.709 0.000 1.137 201 L HN 1.022 nan 8.230 nan 0.000 0.470 202 G N 0.752 108.756 108.800 -1.327 0.000 2.707 202 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.686 202 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.686 202 G C -0.478 174.126 174.900 -0.494 0.000 1.315 202 G CA -0.952 43.604 45.100 -0.907 0.000 0.832 202 G HN 0.004 nan 8.290 nan 0.000 0.573 203 I N 1.458 121.899 120.570 -0.216 0.000 2.618 203 I HA 0.301 4.469 4.170 -0.003 0.000 0.284 203 I C 1.665 177.659 176.117 -0.205 0.000 1.146 203 I CA 0.682 61.903 61.300 -0.132 0.000 1.425 203 I CB 1.157 39.120 38.000 -0.061 0.000 1.383 203 I HN 0.913 nan 8.210 nan 0.000 0.562 204 A N 6.958 129.555 122.820 -0.372 0.000 1.920 204 A HA 0.310 4.628 4.320 -0.003 0.000 0.209 204 A C 0.367 177.449 177.584 -0.836 0.000 1.229 204 A CA 0.669 52.215 52.037 -0.817 0.000 0.671 204 A CB 0.195 18.595 19.000 -1.001 0.000 0.886 204 A HN 0.559 nan 8.150 nan 0.000 0.461 205 F N -1.073 118.787 119.950 -0.151 0.000 2.588 205 F HA 0.695 5.220 4.527 -0.003 0.000 0.314 205 F C 0.380 176.103 175.800 -0.129 0.000 1.069 205 F CA -0.829 57.116 58.000 -0.092 0.000 0.931 205 F CB 1.889 40.841 39.000 -0.080 0.000 1.260 205 F HN -0.019 nan 8.300 nan 0.000 0.465 206 R N -0.673 119.889 120.500 0.103 0.000 2.922 206 R HA 0.695 5.034 4.340 -0.003 0.000 0.256 206 R C 0.052 176.349 176.300 -0.004 0.000 1.138 206 R CA -0.761 55.347 56.100 0.013 0.000 0.995 206 R CB 1.608 31.919 30.300 0.019 0.000 1.226 206 R HN 0.884 nan 8.270 nan 0.000 0.481 207 G N 0.407 109.194 108.800 -0.023 0.000 2.147 207 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.244 207 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.244 207 G C 0.302 175.150 174.900 -0.088 0.000 1.005 207 G CA 0.183 45.276 45.100 -0.012 0.000 0.713 207 G HN 0.391 nan 8.290 nan 0.000 0.515 208 L N -0.611 120.501 121.223 -0.185 0.000 2.592 208 L HA 0.268 4.606 4.340 -0.003 0.000 0.227 208 L C 1.760 178.537 176.870 -0.154 0.000 1.127 208 L CA -0.345 54.321 54.840 -0.290 0.000 0.884 208 L CB -0.057 41.741 42.059 -0.434 0.000 1.065 208 L HN 0.170 nan 8.230 nan 0.000 0.457 209 R N 0.579 121.029 120.500 -0.082 0.000 2.623 209 R HA 0.266 4.604 4.340 -0.003 0.000 0.271 209 R C 1.243 177.529 176.300 -0.022 0.000 1.043 209 R CA 0.800 56.873 56.100 -0.044 0.000 1.083 209 R CB 0.239 30.525 30.300 -0.024 0.000 0.974 209 R HN 0.259 nan 8.270 nan 0.000 0.436 210 G N 1.424 110.216 108.800 -0.014 0.000 2.176 210 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.253 210 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.253 210 G C -0.002 174.904 174.900 0.011 0.000 0.979 210 G CA 0.184 45.286 45.100 0.004 0.000 0.641 210 G HN 0.500 nan 8.290 nan 0.000 0.530 211 K N -0.291 120.106 120.400 -0.005 0.000 2.210 211 K HA 0.642 4.960 4.320 -0.003 0.000 0.236 211 K C -0.111 176.487 176.600 -0.002 0.000 1.016 211 K CA -0.786 55.511 56.287 0.016 0.000 0.913 211 K CB 1.334 33.839 32.500 0.009 0.000 1.141 211 K HN 0.054 nan 8.250 nan 0.000 0.462 212 K N 2.227 122.644 120.400 0.029 0.000 2.521 212 K HA 0.305 4.624 4.320 -0.003 0.000 0.248 212 K C -1.339 175.258 176.600 -0.005 0.000 0.978 212 K CA -0.281 55.989 56.287 -0.029 0.000 0.947 212 K CB 0.373 32.877 32.500 0.007 0.000 1.165 212 K HN 0.429 nan 8.250 nan 0.000 0.445 213 L N 4.536 125.702 121.223 -0.095 0.000 2.325 213 L HA 0.496 4.835 4.340 -0.003 0.000 0.278 213 L C -0.916 175.883 176.870 -0.118 0.000 1.023 213 L CA -1.187 53.661 54.840 0.012 0.000 0.811 213 L CB 0.940 42.999 42.059 0.000 0.000 1.249 213 L HN 0.505 nan 8.230 nan 0.000 0.431 214 Y N 1.654 121.991 120.300 0.062 0.000 2.429 214 Y HA 0.460 5.009 4.550 -0.002 0.000 0.342 214 Y C -2.233 173.697 175.900 0.050 0.000 1.004 214 Y CA -2.893 55.212 58.100 0.010 0.000 1.075 214 Y CB 1.208 39.690 38.460 0.037 0.000 1.214 214 Y HN 0.364 nan 8.280 nan 0.000 0.455 215 P HA 0.304 nan 4.420 nan 0.000 0.271 215 P C -0.800 176.715 177.300 0.358 0.000 1.218 215 P CA 0.114 63.251 63.100 0.062 0.000 0.780 215 P CB 0.979 32.290 31.700 -0.649 0.000 0.901 216 I N 1.177 122.059 120.570 0.521 0.000 3.021 216 I HA 0.572 4.740 4.170 -0.003 0.000 0.305 216 I C -1.640 174.794 176.117 0.529 0.000 1.434 216 I CA -1.073 60.522 61.300 0.490 0.000 0.969 216 I CB 2.079 40.276 38.000 0.328 0.000 1.328 216 I HN 0.226 nan 8.210 nan 0.000 0.486 217 V N 1.608 121.745 119.914 0.372 0.000 3.087 217 V HA 0.838 4.957 4.120 -0.003 0.000 0.306 217 V C -0.902 175.343 176.094 0.251 0.000 1.187 217 V CA -0.345 62.206 62.300 0.419 0.000 0.999 217 V CB 1.548 33.655 31.823 0.473 0.000 1.049 217 V HN 0.815 nan 8.190 nan 0.000 0.431 218 S N 1.860 117.766 115.700 0.343 0.000 2.473 218 S HA 0.983 5.452 4.470 -0.003 0.000 0.307 218 S C -0.257 174.579 174.600 0.393 0.000 1.094 218 S CA -0.072 58.279 58.200 0.251 0.000 1.070 218 S CB 1.448 64.771 63.200 0.204 0.000 1.019 218 S HN 2.278 nan 8.310 nan 0.000 0.480 219 A N 1.523 124.526 122.820 0.304 0.000 2.469 219 A HA 0.835 5.153 4.320 -0.003 0.000 0.299 219 A C 0.333 178.110 177.584 0.322 0.000 1.098 219 A CA -0.486 51.798 52.037 0.411 0.000 0.737 219 A CB 1.468 20.658 19.000 0.317 0.000 1.312 219 A HN 1.829 nan 8.150 nan 0.000 0.414 220 V N -3.377 116.753 119.914 0.360 0.000 3.382 220 V HA 0.329 4.447 4.120 -0.003 0.000 0.296 220 V C 0.134 176.376 176.094 0.245 0.000 1.529 220 V CA -0.332 62.151 62.300 0.304 0.000 1.048 220 V CB -0.526 31.422 31.823 0.209 0.000 0.878 220 V HN 0.806 nan 8.190 nan 0.000 0.442 221 W N 2.781 124.142 121.300 0.102 0.000 2.345 221 W HA 0.640 5.299 4.660 -0.003 0.000 0.308 221 W C 0.637 177.162 176.519 0.009 0.000 1.273 221 W CA 0.204 57.579 57.345 0.050 0.000 1.243 221 W CB 1.542 31.059 29.460 0.096 0.000 1.260 221 W HN 0.382 nan 8.180 nan 0.000 0.509 222 G N 5.263 113.773 108.800 -0.483 0.000 2.299 222 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.256 222 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.256 222 G C 0.269 175.006 174.900 -0.272 0.000 1.259 222 G CA 0.376 45.230 45.100 -0.411 0.000 0.943 222 G HN 0.861 nan 8.290 nan 0.000 0.479 223 H N -1.187 117.799 119.070 -0.139 0.000 3.415 223 H HA -0.221 4.334 4.556 -0.003 0.000 0.213 223 H C 1.491 176.588 175.328 -0.386 0.000 1.091 223 H CA 0.788 56.638 56.048 -0.331 0.000 1.182 223 H CB -2.349 27.409 29.762 -0.007 0.000 1.160 223 H HN 1.034 nan 8.280 nan 0.000 0.319 224 C N 1.264 120.543 119.300 -0.036 0.000 2.703 224 C HA 0.516 4.974 4.460 -0.003 0.000 0.411 224 C C 0.808 175.536 174.990 -0.437 0.000 1.290 224 C CA -0.406 58.581 59.018 -0.052 0.000 2.054 224 C CB 0.684 28.480 27.740 0.094 0.000 2.732 224 C HN 0.420 nan 8.230 nan 0.000 0.650 225 E N 1.636 121.565 120.200 -0.450 0.000 2.244 225 E HA 0.556 4.904 4.350 -0.003 0.000 0.260 225 E C -1.311 174.874 176.600 -0.691 0.000 0.884 225 E CA -0.395 55.666 56.400 -0.565 0.000 0.777 225 E CB 1.723 31.279 29.700 -0.240 0.000 1.197 225 E HN 0.610 nan 8.360 nan 0.000 0.416 226 I N 2.039 121.935 120.570 -1.123 0.000 2.378 226 I HA 0.211 4.379 4.170 -0.003 0.000 0.291 226 I C 0.011 176.010 176.117 -0.197 0.000 0.992 226 I CA -0.197 60.620 61.300 -0.806 0.000 1.154 226 I CB 1.963 39.291 38.000 -1.120 0.000 1.315 226 I HN 0.301 nan 8.210 nan 0.000 0.448 227 T N 7.117 121.743 114.554 0.119 0.000 2.824 227 T HA 0.596 4.945 4.350 -0.003 0.000 0.280 227 T C -0.406 174.465 174.700 0.286 0.000 0.995 227 T CA -0.503 61.768 62.100 0.286 0.000 1.009 227 T CB 1.055 70.091 68.868 0.281 0.000 0.955 227 T HN 0.529 nan 8.240 nan 0.000 0.452 228 M N 3.662 123.350 119.600 0.147 0.000 2.134 228 M HA 0.494 4.973 4.480 -0.003 0.000 0.310 228 M C -1.196 175.072 176.300 -0.054 0.000 0.966 228 M CA -0.603 54.670 55.300 -0.044 0.000 0.922 228 M CB 1.008 33.253 32.600 -0.591 0.000 1.537 228 M HN 0.450 nan 8.290 nan 0.000 0.424 229 R N 3.915 124.454 120.500 0.064 0.000 2.337 229 R HA 0.273 4.612 4.340 -0.003 0.000 0.319 229 R C -1.438 174.957 176.300 0.159 0.000 0.954 229 R CA -0.682 55.469 56.100 0.085 0.000 0.840 229 R CB 1.257 31.599 30.300 0.070 0.000 1.164 229 R HN 0.614 nan 8.270 nan 0.000 0.472 230 Y N 4.165 124.485 120.300 0.034 0.000 2.632 230 Y HA -0.088 4.460 4.550 -0.003 0.000 0.329 230 Y C 0.845 176.791 175.900 0.077 0.000 1.174 230 Y CA 0.363 58.503 58.100 0.067 0.000 1.469 230 Y CB 0.558 39.024 38.460 0.011 0.000 1.242 230 Y HN 0.560 nan 8.280 nan 0.000 0.540 231 I N 4.054 124.413 120.570 -0.352 0.000 2.628 231 I HA 0.255 4.423 4.170 -0.003 0.000 0.255 231 I C 1.213 177.103 176.117 -0.378 0.000 1.119 231 I CA 1.348 62.491 61.300 -0.263 0.000 1.448 231 I CB -0.989 36.909 38.000 -0.171 0.000 1.133 231 I HN 0.753 nan 8.210 nan 0.000 0.438 232 G N -0.748 107.591 108.800 -0.769 0.000 2.316 232 G HA2 0.487 4.446 3.960 -0.003 0.000 0.296 232 G HA3 0.487 4.446 3.960 -0.003 0.000 0.296 232 G C -1.224 173.458 174.900 -0.364 0.000 1.399 232 G CA -0.073 44.764 45.100 -0.439 0.000 0.833 232 G HN 0.369 nan 8.290 nan 0.000 0.565 233 G N -0.907 107.840 108.800 -0.087 0.000 2.612 233 G HA2 0.729 4.687 3.960 -0.003 0.000 0.298 233 G HA3 0.729 4.687 3.960 -0.003 0.000 0.298 233 G C -1.521 173.277 174.900 -0.171 0.000 1.336 233 G CA -0.630 44.361 45.100 -0.183 0.000 0.953 233 G HN 0.941 nan 8.290 nan 0.000 0.482 234 L N 1.718 122.792 121.223 -0.249 0.000 2.438 234 L HA 0.358 4.696 4.340 -0.003 0.000 0.270 234 L C -1.034 175.756 176.870 -0.133 0.000 0.972 234 L CA -0.639 54.114 54.840 -0.145 0.000 0.831 234 L CB 2.007 43.990 42.059 -0.126 0.000 1.273 234 L HN 0.571 nan 8.230 nan 0.000 0.405 235 D N 5.697 126.051 120.400 -0.077 0.000 2.362 235 D HA 0.177 4.815 4.640 -0.003 0.000 0.242 235 D C -1.825 174.446 176.300 -0.049 0.000 1.132 235 D CA -0.601 53.368 54.000 -0.051 0.000 0.907 235 D CB 0.623 41.408 40.800 -0.024 0.000 1.195 235 D HN 0.346 nan 8.370 nan 0.000 0.429 236 P HA 0.106 nan 4.420 nan 0.000 0.228 236 P C -0.748 176.535 177.300 -0.028 0.000 1.748 236 P CA 0.078 63.157 63.100 -0.035 0.000 0.909 236 P CB 0.347 32.031 31.700 -0.027 0.000 1.882 237 E N 0.959 121.142 120.200 -0.029 0.000 2.281 237 E HA 0.480 4.828 4.350 -0.003 0.000 0.262 237 E C -2.361 174.223 176.600 -0.026 0.000 0.933 237 E CA -2.433 53.953 56.400 -0.023 0.000 0.809 237 E CB 0.255 29.944 29.700 -0.018 0.000 1.242 237 E HN 0.077 nan 8.360 nan 0.000 0.418 238 P HA 0.059 nan 4.420 nan 0.000 0.264 238 P C -0.432 176.854 177.300 -0.024 0.000 1.193 238 P CA 0.339 63.425 63.100 -0.023 0.000 0.763 238 P CB 0.306 31.995 31.700 -0.018 0.000 0.810 239 L N 5.714 126.920 121.223 -0.028 0.000 2.418 239 L HA 0.356 4.695 4.340 -0.003 0.000 0.265 239 L C -1.582 175.274 176.870 -0.023 0.000 1.143 239 L CA -2.068 52.755 54.840 -0.028 0.000 0.809 239 L CB 0.075 42.113 42.059 -0.035 0.000 1.124 239 L HN 0.304 nan 8.230 nan 0.000 0.456 240 P HA -0.048 nan 4.420 nan 0.000 0.268 240 P C 0.567 177.856 177.300 -0.018 0.000 1.205 240 P CA -0.399 62.691 63.100 -0.017 0.000 0.771 240 P CB 1.055 32.746 31.700 -0.015 0.000 0.858 241 L N 3.927 125.141 121.223 -0.016 0.000 2.043 241 L HA -0.214 4.124 4.340 -0.003 0.000 0.212 241 L C 2.539 179.400 176.870 -0.015 0.000 1.075 241 L CA 1.944 56.775 54.840 -0.015 0.000 0.752 241 L CB -0.975 41.077 42.059 -0.013 0.000 0.891 241 L HN 0.345 nan 8.230 nan 0.000 0.432 242 M N -0.952 118.640 119.600 -0.014 0.000 2.082 242 M HA -0.267 4.211 4.480 -0.003 0.000 0.258 242 M C 1.829 178.119 176.300 -0.016 0.000 1.069 242 M CA 2.186 57.478 55.300 -0.013 0.000 1.102 242 M CB -0.685 31.908 32.600 -0.012 0.000 1.336 242 M HN 0.270 nan 8.290 nan 0.000 0.404 243 D N 0.281 120.670 120.400 -0.018 0.000 2.144 243 D HA -0.069 4.569 4.640 -0.003 0.000 0.200 243 D C 2.099 178.384 176.300 -0.025 0.000 0.978 243 D CA 1.160 55.147 54.000 -0.022 0.000 0.833 243 D CB -0.319 40.466 40.800 -0.025 0.000 0.961 243 D HN 0.371 nan 8.370 nan 0.000 0.470 244 L N 0.309 121.517 121.223 -0.025 0.000 2.083 244 L HA -0.160 4.178 4.340 -0.003 0.000 0.209 244 L C 2.636 179.492 176.870 -0.024 0.000 1.083 244 L CA 0.763 55.587 54.840 -0.027 0.000 0.752 244 L CB -0.414 41.629 42.059 -0.025 0.000 0.899 244 L HN 0.121 nan 8.230 nan 0.000 0.433 245 C N -0.290 118.998 119.300 -0.019 0.000 2.453 245 C HA -0.102 4.357 4.460 -0.003 0.000 0.277 245 C C 2.910 177.890 174.990 -0.017 0.000 1.262 245 C CA 0.436 59.444 59.018 -0.017 0.000 1.718 245 C CB -0.913 26.819 27.740 -0.014 0.000 2.031 245 C HN 0.427 nan 8.230 nan 0.000 0.480 246 R N 0.401 120.891 120.500 -0.017 0.000 2.120 246 R HA -0.113 4.226 4.340 -0.003 0.000 0.234 246 R C 2.477 178.766 176.300 -0.018 0.000 1.123 246 R CA 0.836 56.926 56.100 -0.016 0.000 0.975 246 R CB -0.417 29.874 30.300 -0.015 0.000 0.866 246 R HN 0.475 nan 8.270 nan 0.000 0.446 247 R N 0.691 121.177 120.500 -0.023 0.000 2.066 247 R HA -0.071 4.267 4.340 -0.003 0.000 0.232 247 R C 1.793 178.078 176.300 -0.025 0.000 1.131 247 R CA 1.792 57.876 56.100 -0.028 0.000 0.955 247 R CB -0.568 29.710 30.300 -0.036 0.000 0.851 247 R HN 0.126 nan 8.270 nan 0.000 0.432 248 T N 1.596 116.136 114.554 -0.023 0.000 2.788 248 T HA -0.081 4.268 4.350 -0.003 0.000 0.268 248 T C 1.953 176.644 174.700 -0.015 0.000 1.044 248 T CA 1.425 63.513 62.100 -0.020 0.000 1.139 248 T CB -0.096 68.760 68.868 -0.018 0.000 0.867 248 T HN 0.212 nan 8.240 nan 0.000 0.454 249 I N 0.530 121.091 120.570 -0.014 0.000 2.252 249 I HA -0.104 4.065 4.170 -0.003 0.000 0.245 249 I C 2.624 178.735 176.117 -0.009 0.000 1.102 249 I CA 1.121 62.415 61.300 -0.011 0.000 1.385 249 I CB -0.308 37.687 38.000 -0.010 0.000 1.064 249 I HN 0.077 nan 8.210 nan 0.000 0.414 250 R N 0.632 121.126 120.500 -0.011 0.000 2.355 250 R HA -0.096 4.243 4.340 -0.003 0.000 0.219 250 R C 0.766 177.062 176.300 -0.007 0.000 1.107 250 R CA 0.569 56.664 56.100 -0.008 0.000 1.021 250 R CB -0.184 30.110 30.300 -0.010 0.000 0.852 250 R HN 0.558 nan 8.270 nan 0.000 0.475 251 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 251 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 251 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 251 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481