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 1kmb_1_3 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQKK KTAVcEFPA 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.102 121.672 120.570 -0.001 0.000 2.141 74 I HA -0.418 3.752 4.170 0.000 0.000 0.243 74 I C 2.276 178.392 176.117 -0.002 0.000 1.035 74 I CA 2.579 63.878 61.300 -0.001 0.000 1.302 74 I CB -0.302 37.697 38.000 -0.001 0.000 1.006 74 I HN 0.600 nan 8.210 nan 0.000 0.413 75 E N -0.192 120.008 120.200 -0.001 0.000 2.208 75 E HA -0.111 4.239 4.350 0.000 0.000 0.193 75 E C 2.085 178.684 176.600 -0.002 0.000 0.988 75 E CA 0.802 57.201 56.400 -0.002 0.000 0.828 75 E CB -0.077 29.622 29.700 -0.001 0.000 0.763 75 E HN 0.338 nan 8.360 nan 0.000 0.478 76 V N 1.240 121.153 119.914 -0.002 0.000 2.307 76 V HA -0.246 3.874 4.120 0.000 0.000 0.245 76 V C 2.009 178.102 176.094 -0.002 0.000 1.045 76 V CA 1.673 63.972 62.300 -0.002 0.000 1.024 76 V CB -0.371 31.451 31.823 -0.002 0.000 0.651 76 V HN 0.181 nan 8.190 nan 0.000 0.449 77 K N -0.368 120.031 120.400 -0.002 0.000 2.063 77 K HA -0.199 4.121 4.320 0.000 0.000 0.208 77 K C 2.116 178.715 176.600 -0.002 0.000 1.048 77 K CA 1.411 57.696 56.287 -0.002 0.000 0.928 77 K CB -0.394 32.105 32.500 -0.002 0.000 0.713 77 K HN 0.211 nan 8.250 nan 0.000 0.442 78 L N 0.885 122.106 121.223 -0.002 0.000 2.083 78 L HA -0.122 4.218 4.340 0.000 0.000 0.209 78 L C 2.192 179.060 176.870 -0.002 0.000 1.083 78 L CA 1.644 56.483 54.840 -0.002 0.000 0.752 78 L CB -0.649 41.409 42.059 -0.002 0.000 0.899 78 L HN 0.125 nan 8.230 nan 0.000 0.433 79 A N -0.779 122.040 122.820 -0.002 0.000 1.898 79 A HA -0.240 4.080 4.320 0.000 0.000 0.216 79 A C 2.170 179.752 177.584 -0.003 0.000 1.181 79 A CA 1.694 53.730 52.037 -0.002 0.000 0.620 79 A CB -0.843 18.156 19.000 -0.002 0.000 0.819 79 A HN 0.571 nan 8.150 nan 0.000 0.442 80 N N -0.431 118.267 118.700 -0.003 0.000 2.120 80 N HA -0.117 4.623 4.740 0.000 0.000 0.188 80 N C 1.736 177.244 175.510 -0.003 0.000 1.024 80 N CA 2.004 55.053 53.050 -0.003 0.000 0.852 80 N CB -0.339 38.146 38.487 -0.003 0.000 1.003 80 N HN 0.476 nan 8.380 nan 0.000 0.424 81 M N 0.004 119.602 119.600 -0.003 0.000 2.279 81 M HA -0.118 4.362 4.480 0.000 0.000 0.264 81 M C 2.048 178.346 176.300 -0.003 0.000 1.062 81 M CA 1.197 56.495 55.300 -0.003 0.000 1.099 81 M CB -0.235 32.363 32.600 -0.003 0.000 1.394 81 M HN 0.354 nan 8.290 nan 0.000 0.426 82 E N 0.606 120.804 120.200 -0.003 0.000 2.072 82 E HA -0.164 4.186 4.350 0.000 0.000 0.191 82 E C 1.949 178.546 176.600 -0.004 0.000 0.985 82 E CA 1.197 57.595 56.400 -0.003 0.000 0.801 82 E CB 0.077 29.776 29.700 -0.003 0.000 0.750 82 E HN 0.465 nan 8.360 nan 0.000 0.452 83 A N 1.397 124.215 122.820 -0.004 0.000 1.902 83 A HA -0.190 4.130 4.320 0.000 0.000 0.217 83 A C 2.002 179.583 177.584 -0.005 0.000 1.181 83 A CA 1.415 53.449 52.037 -0.004 0.000 0.623 83 A CB -0.416 18.582 19.000 -0.004 0.000 0.818 83 A HN 0.237 nan 8.150 nan 0.000 0.443 84 E N -0.007 120.191 120.200 -0.005 0.000 2.077 84 E HA -0.156 4.194 4.350 0.000 0.000 0.193 84 E C 2.025 178.622 176.600 -0.005 0.000 0.989 84 E CA 1.177 57.574 56.400 -0.005 0.000 0.800 84 E CB -0.406 29.291 29.700 -0.005 0.000 0.746 84 E HN 0.733 nan 8.360 nan 0.000 0.452 85 I N 1.855 122.422 120.570 -0.004 0.000 2.179 85 I HA -0.281 3.889 4.170 0.000 0.000 0.242 85 I C 2.009 178.123 176.117 -0.005 0.000 1.088 85 I CA 0.943 62.241 61.300 -0.004 0.000 1.357 85 I CB -0.365 37.633 38.000 -0.003 0.000 1.051 85 I HN 0.032 nan 8.210 nan 0.000 0.409 86 N N 0.376 119.073 118.700 -0.005 0.000 2.166 86 N HA -0.141 4.599 4.740 0.000 0.000 0.186 86 N C 1.834 177.340 175.510 -0.007 0.000 1.019 86 N CA 1.747 54.794 53.050 -0.005 0.000 0.856 86 N CB -0.667 37.817 38.487 -0.005 0.000 0.993 86 N HN 0.333 nan 8.380 nan 0.000 0.426 87 T N 1.825 116.375 114.554 -0.007 0.000 2.746 87 T HA 0.013 4.363 4.350 0.000 0.000 0.267 87 T C 2.120 176.815 174.700 -0.009 0.000 1.039 87 T CA 0.543 62.639 62.100 -0.008 0.000 1.142 87 T CB -0.190 68.673 68.868 -0.008 0.000 0.866 87 T HN 0.144 nan 8.240 nan 0.000 0.444 88 L N 0.328 121.547 121.223 -0.008 0.000 2.141 88 L HA -0.074 4.266 4.340 0.000 0.000 0.209 88 L C 2.640 179.505 176.870 -0.008 0.000 1.094 88 L CA 1.285 56.120 54.840 -0.008 0.000 0.763 88 L CB -0.340 41.715 42.059 -0.007 0.000 0.908 88 L HN 0.238 nan 8.230 nan 0.000 0.437 89 K N -0.650 119.746 120.400 -0.007 0.000 2.097 89 K HA -0.108 4.212 4.320 0.000 0.000 0.205 89 K C 2.246 178.841 176.600 -0.008 0.000 1.050 89 K CA 1.517 57.800 56.287 -0.006 0.000 0.938 89 K CB -0.050 32.447 32.500 -0.005 0.000 0.718 89 K HN 0.187 nan 8.250 nan 0.000 0.442 90 S N 1.189 116.884 115.700 -0.009 0.000 2.368 90 S HA -0.086 4.384 4.470 0.000 0.000 0.224 90 S C 1.703 176.295 174.600 -0.014 0.000 1.029 90 S CA 1.107 59.300 58.200 -0.012 0.000 0.988 90 S CB -0.044 63.148 63.200 -0.013 0.000 0.838 90 S HN 0.261 nan 8.310 nan 0.000 0.462 91 K N 0.665 121.057 120.400 -0.013 0.000 2.057 91 K HA -0.053 4.267 4.320 0.000 0.000 0.207 91 K C 2.061 178.653 176.600 -0.014 0.000 1.049 91 K CA 0.980 57.258 56.287 -0.014 0.000 0.931 91 K CB -0.346 32.146 32.500 -0.013 0.000 0.714 91 K HN 0.172 nan 8.250 nan 0.000 0.440 92 L N 1.977 123.193 121.223 -0.012 0.000 2.093 92 L HA -0.140 4.201 4.340 0.000 0.000 0.208 92 L C 1.766 178.630 176.870 -0.010 0.000 1.085 92 L CA 1.730 56.563 54.840 -0.012 0.000 0.755 92 L CB -0.255 41.798 42.059 -0.011 0.000 0.904 92 L HN 0.130 nan 8.230 nan 0.000 0.435 93 E N -0.757 119.437 120.200 -0.010 0.000 2.051 93 E HA -0.270 4.080 4.350 0.000 0.000 0.192 93 E C 2.160 178.752 176.600 -0.013 0.000 0.991 93 E CA 1.452 57.847 56.400 -0.009 0.000 0.799 93 E CB -0.336 29.358 29.700 -0.010 0.000 0.748 93 E HN 0.396 nan 8.360 nan 0.000 0.449 94 L N 0.897 122.110 121.223 -0.018 0.000 2.042 94 L HA -0.216 4.124 4.340 0.000 0.000 0.210 94 L C 2.324 179.184 176.870 -0.015 0.000 1.076 94 L CA 1.799 56.625 54.840 -0.024 0.000 0.749 94 L CB -0.515 41.529 42.059 -0.026 0.000 0.893 94 L HN 0.095 nan 8.230 nan 0.000 0.432 95 T N -0.646 113.903 114.554 -0.008 0.000 2.746 95 T HA -0.181 4.169 4.350 0.000 0.000 0.267 95 T C 1.660 176.374 174.700 0.022 0.000 1.039 95 T CA 1.959 64.060 62.100 0.002 0.000 1.142 95 T CB -0.491 68.370 68.868 -0.011 0.000 0.866 95 T HN 0.498 nan 8.240 nan 0.000 0.444 96 N N 0.415 119.123 118.700 0.013 0.000 2.142 96 N HA -0.046 4.694 4.740 0.000 0.000 0.186 96 N C 2.006 177.529 175.510 0.022 0.000 1.023 96 N CA 0.801 53.867 53.050 0.028 0.000 0.852 96 N CB 0.009 38.501 38.487 0.010 0.000 0.998 96 N HN 0.340 nan 8.380 nan 0.000 0.424 97 K N 0.663 121.060 120.400 -0.005 0.000 2.026 97 K HA -0.141 4.179 4.320 0.000 0.000 0.208 97 K C 1.979 178.575 176.600 -0.005 0.000 1.048 97 K CA 0.868 57.137 56.287 -0.029 0.000 0.929 97 K CB -0.283 32.188 32.500 -0.048 0.000 0.713 97 K HN 0.122 nan 8.250 nan 0.000 0.439 98 L N 0.842 122.076 121.223 0.019 0.000 2.141 98 L HA -0.166 4.174 4.340 0.000 0.000 0.209 98 L C 2.270 179.219 176.870 0.132 0.000 1.094 98 L CA 1.787 56.670 54.840 0.072 0.000 0.763 98 L CB -0.630 41.459 42.059 0.050 0.000 0.908 98 L HN 0.279 nan 8.230 nan 0.000 0.437 99 H N -0.754 118.314 119.070 -0.004 0.000 2.363 99 H HA -0.069 4.487 4.556 0.000 0.000 0.301 99 H C 1.977 177.256 175.328 -0.081 0.000 1.074 99 H CA 1.135 57.169 56.048 -0.023 0.000 1.354 99 H CB 0.386 30.129 29.762 -0.032 0.000 1.397 99 H HN 0.476 nan 8.280 nan 0.000 0.516 100 A N 0.948 123.633 122.820 -0.225 0.000 1.908 100 A HA -0.202 4.118 4.320 0.000 0.000 0.218 100 A C 2.270 179.579 177.584 -0.459 0.000 1.181 100 A CA 1.413 53.111 52.037 -0.565 0.000 0.627 100 A CB -1.165 17.510 19.000 -0.542 0.000 0.818 100 A HN 0.530 nan 8.150 nan 0.000 0.445 101 F N 2.206 121.957 119.950 -0.332 0.000 2.069 101 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 101 F C 2.744 178.423 175.800 -0.201 0.000 1.113 101 F CA 2.186 60.046 58.000 -0.233 0.000 1.214 101 F CB -0.532 38.382 39.000 -0.144 0.000 0.978 101 F HN 0.306 nan 8.300 nan 0.000 0.474 102 S N -0.216 115.372 115.700 -0.188 0.000 2.447 102 S HA -0.182 4.288 4.470 0.000 0.000 0.233 102 S C 1.809 176.241 174.600 -0.280 0.000 1.006 102 S CA 1.184 59.234 58.200 -0.250 0.000 0.957 102 S CB -0.795 62.371 63.200 -0.056 0.000 0.773 102 S HN 0.519 nan 8.310 nan 0.000 0.507 103 M N 1.103 120.493 119.600 -0.351 0.000 2.628 103 M HA 0.221 4.701 4.480 0.000 0.000 0.232 103 M C 1.439 177.634 176.300 -0.176 0.000 1.128 103 M CA 0.513 55.658 55.300 -0.258 0.000 1.040 103 M CB -0.186 32.256 32.600 -0.263 0.000 1.608 103 M HN 0.622 nan 8.290 nan 0.000 0.507 104 G N 1.912 110.547 108.800 -0.274 0.000 2.136 104 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 104 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 104 G C 0.083 174.872 174.900 -0.186 0.000 0.989 104 G CA 0.147 45.121 45.100 -0.209 0.000 0.682 104 G HN 0.520 nan 8.290 nan 0.000 0.522 105 K N 0.872 121.058 120.400 -0.356 0.000 2.383 105 K HA 0.332 4.652 4.320 0.000 0.000 0.286 105 K C 0.506 177.012 176.600 -0.155 0.000 1.051 105 K CA -0.245 55.828 56.287 -0.356 0.000 0.974 105 K CB 0.321 32.324 32.500 -0.829 0.000 0.968 105 K HN 0.047 nan 8.250 nan 0.000 0.475 106 K N 2.225 122.589 120.400 -0.060 0.000 2.098 106 K HA 0.153 4.473 4.320 0.000 0.000 0.261 106 K C -0.264 176.333 176.600 -0.004 0.000 0.987 106 K CA -0.534 55.745 56.287 -0.013 0.000 0.916 106 K CB 1.478 33.984 32.500 0.010 0.000 1.039 106 K HN 0.601 nan 8.250 nan 0.000 0.455 107 S N 0.374 116.083 115.700 0.014 0.000 2.546 107 S HA 0.146 4.616 4.470 0.000 0.000 0.290 107 S C 1.237 175.842 174.600 0.008 0.000 1.290 107 S CA 0.705 58.911 58.200 0.010 0.000 1.069 107 S CB 0.048 63.256 63.200 0.014 0.000 0.846 107 S HN 0.841 nan 8.310 nan 0.000 0.495 108 G N 2.138 110.941 108.800 0.005 0.000 2.186 108 G HA2 -0.252 3.708 3.960 0.000 0.000 0.266 108 G HA3 -0.252 3.708 3.960 0.000 0.000 0.266 108 G C -0.148 174.759 174.900 0.012 0.000 0.982 108 G CA 0.300 45.405 45.100 0.008 0.000 0.670 108 G HN 0.532 nan 8.290 nan 0.000 0.533 109 K N 0.562 120.971 120.400 0.015 0.000 2.259 109 K HA 0.395 4.715 4.320 0.000 0.000 0.252 109 K C 0.615 177.224 176.600 0.015 0.000 0.936 109 K CA -0.769 55.529 56.287 0.018 0.000 0.810 109 K CB 1.886 34.405 32.500 0.031 0.000 1.143 109 K HN 0.579 nan 8.250 nan 0.000 0.427 110 K N 1.092 121.473 120.400 -0.033 0.000 2.336 110 K HA 0.291 4.611 4.320 0.000 0.000 0.262 110 K C -0.075 176.398 176.600 -0.212 0.000 0.992 110 K CA -0.191 56.030 56.287 -0.110 0.000 0.927 110 K CB 0.108 32.475 32.500 -0.222 0.000 0.956 110 K HN 0.449 nan 8.250 nan 0.000 0.495 111 F N -0.741 118.926 119.950 -0.472 0.000 2.588 111 F HA 0.644 5.171 4.527 0.000 0.000 0.314 111 F C -1.644 173.807 175.800 -0.581 0.000 1.069 111 F CA -1.794 55.907 58.000 -0.498 0.000 0.931 111 F CB 1.040 39.942 39.000 -0.163 0.000 1.260 111 F HN 0.340 nan 8.300 nan 0.000 0.465 112 F N 2.130 122.079 119.950 -0.003 0.000 2.480 112 F HA 0.783 5.310 4.527 0.000 0.000 0.329 112 F C -0.499 175.281 175.800 -0.032 0.000 1.091 112 F CA -1.282 56.661 58.000 -0.095 0.000 0.972 112 F CB 1.984 40.966 39.000 -0.030 0.000 1.150 112 F HN 0.436 nan 8.300 nan 0.000 0.467 113 V N 0.881 120.863 119.914 0.113 0.000 2.925 113 V HA 0.773 4.893 4.120 0.000 0.000 0.311 113 V C -0.529 175.590 176.094 0.041 0.000 1.104 113 V CA -0.678 61.682 62.300 0.099 0.000 0.954 113 V CB 2.150 34.050 31.823 0.128 0.000 1.022 113 V HN 0.848 nan 8.190 nan 0.000 0.427 114 T N 1.181 115.701 114.554 -0.057 0.000 2.916 114 T HA 0.361 4.711 4.350 0.000 0.000 0.305 114 T C 0.155 174.698 174.700 -0.262 0.000 1.119 114 T CA -0.372 61.627 62.100 -0.169 0.000 1.008 114 T CB 1.565 70.267 68.868 -0.278 0.000 1.129 114 T HN 0.870 nan 8.240 nan 0.000 0.480 115 N N 2.257 120.864 118.700 -0.154 0.000 2.280 115 N HA 0.057 4.797 4.740 0.000 0.000 0.192 115 N C 0.312 175.818 175.510 -0.007 0.000 1.109 115 N CA 0.088 53.100 53.050 -0.064 0.000 0.855 115 N CB -0.379 38.118 38.487 0.016 0.000 0.974 115 N HN 0.818 nan 8.380 nan 0.000 0.482 116 H N -1.024 118.071 119.070 0.042 0.000 2.992 116 H HA -0.154 4.402 4.556 -0.000 0.000 0.266 116 H C -0.665 174.679 175.328 0.027 0.000 1.200 116 H CA 1.081 57.147 56.048 0.030 0.000 1.135 116 H CB -1.750 28.027 29.762 0.025 0.000 1.282 116 H HN 0.627 nan 8.280 nan 0.000 0.351 117 E N 1.020 121.276 120.200 0.094 0.000 2.216 117 E HA 0.382 4.732 4.350 0.000 0.000 0.279 117 E C -0.025 176.616 176.600 0.069 0.000 0.997 117 E CA -0.686 55.761 56.400 0.077 0.000 0.817 117 E CB 1.065 30.801 29.700 0.060 0.000 1.096 117 E HN 0.217 nan 8.360 nan 0.000 0.393 118 R N 4.395 124.933 120.500 0.064 0.000 2.297 118 R HA 0.458 4.798 4.340 0.000 0.000 0.308 118 R C -0.076 176.276 176.300 0.088 0.000 1.029 118 R CA -0.125 56.014 56.100 0.065 0.000 0.929 118 R CB 1.006 31.330 30.300 0.040 0.000 1.046 118 R HN 0.553 nan 8.270 nan 0.000 0.461 119 M N 0.325 120.008 119.600 0.139 0.000 2.682 119 M HA 0.527 5.007 4.480 0.000 0.000 0.272 119 M C -2.966 173.495 176.300 0.268 0.000 1.232 119 M CA -2.590 52.800 55.300 0.150 0.000 0.849 119 M CB 2.290 34.950 32.600 0.100 0.000 1.695 119 M HN 0.136 nan 8.290 nan 0.000 0.481 120 P HA 0.111 nan 4.420 nan 0.000 0.271 120 P C 0.019 177.363 177.300 0.072 0.000 1.233 120 P CA -0.240 62.990 63.100 0.218 0.000 0.789 120 P CB 0.303 32.064 31.700 0.102 0.000 0.951 121 F N 2.094 121.761 119.950 -0.471 0.000 2.120 121 F HA -0.257 4.270 4.527 0.000 0.000 0.300 121 F C 2.203 177.813 175.800 -0.315 0.000 1.095 121 F CA 2.518 60.050 58.000 -0.780 0.000 1.249 121 F CB -0.962 37.408 39.000 -1.050 0.000 0.995 121 F HN 0.297 nan 8.300 nan 0.000 0.480 122 S N -0.421 115.123 115.700 -0.261 0.000 2.399 122 S HA -0.227 4.243 4.470 0.000 0.000 0.231 122 S C 1.977 176.434 174.600 -0.237 0.000 1.022 122 S CA 1.342 59.382 58.200 -0.267 0.000 0.983 122 S CB -0.653 62.486 63.200 -0.102 0.000 0.803 122 S HN 0.519 nan 8.310 nan 0.000 0.480 123 K N 0.667 120.976 120.400 -0.152 0.000 2.116 123 K HA 0.107 4.427 4.320 0.000 0.000 0.203 123 K C 2.129 178.656 176.600 -0.122 0.000 1.052 123 K CA 1.060 57.289 56.287 -0.097 0.000 0.952 123 K CB -0.407 32.078 32.500 -0.026 0.000 0.729 123 K HN 0.257 nan 8.250 nan 0.000 0.446 124 V N 2.089 121.911 119.914 -0.153 0.000 2.287 124 V HA -0.286 3.834 4.120 0.000 0.000 0.248 124 V C 2.095 178.052 176.094 -0.230 0.000 1.053 124 V CA 1.767 63.986 62.300 -0.135 0.000 1.027 124 V CB -0.403 31.372 31.823 -0.081 0.000 0.646 124 V HN 0.288 nan 8.190 nan 0.000 0.447 125 K N 0.153 120.302 120.400 -0.419 0.000 2.032 125 K HA -0.176 4.144 4.320 0.000 0.000 0.209 125 K C 2.348 178.818 176.600 -0.217 0.000 1.048 125 K CA 1.613 57.671 56.287 -0.382 0.000 0.927 125 K CB -0.507 31.674 32.500 -0.533 0.000 0.712 125 K HN 0.472 nan 8.250 nan 0.000 0.441 126 A N 1.405 124.115 122.820 -0.184 0.000 1.883 126 A HA -0.184 4.136 4.320 0.000 0.000 0.217 126 A C 2.106 179.643 177.584 -0.078 0.000 1.186 126 A CA 1.334 53.304 52.037 -0.111 0.000 0.624 126 A CB -0.610 18.337 19.000 -0.089 0.000 0.822 126 A HN 0.249 nan 8.150 nan 0.000 0.444 127 L N -0.044 121.135 121.223 -0.073 0.000 1.994 127 L HA -0.172 4.168 4.340 0.000 0.000 0.208 127 L C 2.491 179.341 176.870 -0.032 0.000 1.071 127 L CA 2.301 57.119 54.840 -0.037 0.000 0.745 127 L CB -1.017 41.027 42.059 -0.024 0.000 0.892 127 L HN 0.484 nan 8.230 nan 0.000 0.431 128 c N -1.064 117.493 118.600 -0.072 0.000 2.422 128 c HA -0.087 4.483 4.570 0.000 0.000 0.279 128 c C 2.864 176.901 174.090 -0.089 0.000 1.305 128 c CA 1.029 57.299 56.329 -0.098 0.000 1.757 128 c CB -1.236 41.173 42.510 -0.168 0.000 1.962 128 c HN 0.627 nan 8.230 nan 0.000 0.499 129 S N 0.194 115.844 115.700 -0.083 0.000 2.383 129 S HA -0.189 4.282 4.470 0.000 0.000 0.227 129 S C 1.833 176.422 174.600 -0.018 0.000 1.026 129 S CA 1.164 59.328 58.200 -0.060 0.000 0.981 129 S CB -0.372 62.788 63.200 -0.066 0.000 0.818 129 S HN 0.723 nan 8.310 nan 0.000 0.472 130 E N 0.811 121.005 120.200 -0.010 0.000 2.150 130 E HA -0.045 4.305 4.350 0.000 0.000 0.193 130 E C 1.199 177.827 176.600 0.047 0.000 0.985 130 E CA 0.666 57.073 56.400 0.012 0.000 0.814 130 E CB -0.034 29.670 29.700 0.006 0.000 0.752 130 E HN 0.442 nan 8.360 nan 0.000 0.466 131 L N 0.382 121.654 121.223 0.081 0.000 2.612 131 L HA 0.144 4.484 4.340 0.000 0.000 0.230 131 L C 0.065 177.094 176.870 0.265 0.000 1.140 131 L CA -0.180 54.767 54.840 0.179 0.000 0.896 131 L CB 0.125 42.358 42.059 0.290 0.000 1.065 131 L HN 0.044 nan 8.230 nan 0.000 0.447 132 R N -0.113 120.468 120.500 0.136 0.000 3.531 132 R HA -0.137 4.203 4.340 0.000 0.000 0.280 132 R C 0.200 176.554 176.300 0.090 0.000 1.130 132 R CA 0.758 56.927 56.100 0.115 0.000 0.757 132 R CB -2.663 27.718 30.300 0.134 0.000 1.218 132 R HN 0.506 nan 8.270 nan 0.000 0.454 133 G N -1.270 107.459 108.800 -0.119 0.000 3.251 133 G HA2 0.771 4.731 3.960 0.000 0.000 0.248 133 G HA3 0.771 4.731 3.960 0.000 0.000 0.248 133 G C -0.334 174.346 174.900 -0.366 0.000 1.320 133 G CA 0.347 45.106 45.100 -0.568 0.000 0.982 133 G HN 0.298 nan 8.290 nan 0.000 0.575 134 T N -3.468 110.838 114.554 -0.414 0.000 2.841 134 T HA 0.584 4.934 4.350 0.000 0.000 0.296 134 T C -0.592 173.987 174.700 -0.201 0.000 1.166 134 T CA -0.586 61.377 62.100 -0.228 0.000 1.007 134 T CB 1.288 70.068 68.868 -0.146 0.000 1.253 134 T HN 0.615 nan 8.240 nan 0.000 0.511 135 V N 1.889 121.739 119.914 -0.107 0.000 2.655 135 V HA 0.491 4.612 4.120 0.000 0.000 0.300 135 V C 1.422 177.519 176.094 0.006 0.000 1.044 135 V CA -0.333 61.944 62.300 -0.039 0.000 1.095 135 V CB 0.112 31.953 31.823 0.031 0.000 0.952 135 V HN 1.275 nan 8.190 nan 0.000 0.485 136 A N 6.678 129.517 122.820 0.031 0.000 2.580 136 A HA 0.299 4.620 4.320 0.000 0.000 0.244 136 A C -0.160 177.447 177.584 0.039 0.000 1.045 136 A CA 0.518 52.605 52.037 0.084 0.000 0.761 136 A CB -0.479 18.524 19.000 0.006 0.000 0.962 136 A HN 0.743 nan 8.150 nan 0.000 0.512 137 I N 5.495 126.121 120.570 0.092 0.000 2.439 137 I HA 0.298 4.468 4.170 0.000 0.000 0.285 137 I C -2.290 173.891 176.117 0.108 0.000 1.021 137 I CA -2.070 59.277 61.300 0.078 0.000 1.091 137 I CB 2.672 40.703 38.000 0.052 0.000 1.242 137 I HN 0.484 nan 8.210 nan 0.000 0.439 138 P HA 0.263 nan 4.420 nan 0.000 0.287 138 P C -0.298 177.163 177.300 0.269 0.000 1.294 138 P CA -0.514 62.692 63.100 0.177 0.000 0.776 138 P CB 1.289 33.158 31.700 0.281 0.000 0.889 139 R N 2.540 123.084 120.500 0.073 0.000 2.312 139 R HA 0.163 4.503 4.340 0.000 0.000 0.205 139 R C 0.344 176.499 176.300 -0.241 0.000 0.904 139 R CA 0.284 56.408 56.100 0.039 0.000 1.052 139 R CB -0.382 29.913 30.300 -0.008 0.000 1.014 139 R HN 0.664 nan 8.270 nan 0.000 0.503 140 N N -2.989 115.318 118.700 -0.654 0.000 3.227 140 N HA 0.177 4.917 4.740 0.000 0.000 0.241 140 N C 0.058 174.955 175.510 -1.022 0.000 1.480 140 N CA -0.071 52.313 53.050 -1.110 0.000 0.886 140 N CB 0.209 38.447 38.487 -0.415 0.000 1.406 140 N HN -0.209 nan 8.380 nan 0.000 0.514 141 A N -0.501 121.891 122.820 -0.713 0.000 1.978 141 A HA -0.217 4.103 4.320 0.000 0.000 0.220 141 A C 1.719 179.236 177.584 -0.111 0.000 1.170 141 A CA 1.813 53.728 52.037 -0.203 0.000 0.636 141 A CB -0.848 18.134 19.000 -0.031 0.000 0.810 141 A HN 0.740 nan 8.150 nan 0.000 0.448 142 E N 0.275 120.402 120.200 -0.122 0.000 2.031 142 E HA -0.207 4.143 4.350 0.000 0.000 0.193 142 E C 1.892 178.486 176.600 -0.010 0.000 0.994 142 E CA 1.700 58.075 56.400 -0.042 0.000 0.800 142 E CB -0.234 29.448 29.700 -0.029 0.000 0.752 142 E HN 0.778 nan 8.360 nan 0.000 0.447 143 E N 0.245 120.433 120.200 -0.020 0.000 2.106 143 E HA -0.164 4.186 4.350 0.000 0.000 0.192 143 E C 2.009 178.564 176.600 -0.075 0.000 0.984 143 E CA 0.907 57.334 56.400 0.046 0.000 0.806 143 E CB -0.196 29.574 29.700 0.117 0.000 0.750 143 E HN 0.182 nan 8.360 nan 0.000 0.458 144 N N 1.387 120.064 118.700 -0.040 0.000 2.104 144 N HA -0.219 4.522 4.740 0.000 0.000 0.190 144 N C 1.690 177.194 175.510 -0.009 0.000 1.024 144 N CA 1.446 54.525 53.050 0.047 0.000 0.853 144 N CB 0.049 38.683 38.487 0.245 0.000 1.008 144 N HN -0.002 nan 8.380 nan 0.000 0.424 145 K N -0.373 120.024 120.400 -0.004 0.000 2.103 145 K HA 0.017 4.337 4.320 0.000 0.000 0.204 145 K C 1.858 178.442 176.600 -0.026 0.000 1.052 145 K CA 1.061 57.347 56.287 -0.003 0.000 0.945 145 K CB -0.206 32.302 32.500 0.012 0.000 0.722 145 K HN 0.213 nan 8.250 nan 0.000 0.443 146 A N 1.400 124.204 122.820 -0.027 0.000 1.933 146 A HA -0.120 4.200 4.320 0.000 0.000 0.218 146 A C 2.057 179.560 177.584 -0.136 0.000 1.175 146 A CA 1.346 53.391 52.037 0.012 0.000 0.628 146 A CB -0.521 18.592 19.000 0.189 0.000 0.814 146 A HN 0.345 nan 8.150 nan 0.000 0.444 147 I N -0.558 119.746 120.570 -0.442 0.000 2.202 147 I HA -0.291 3.879 4.170 0.000 0.000 0.242 147 I C 2.826 178.806 176.117 -0.228 0.000 1.091 147 I CA 1.767 62.714 61.300 -0.588 0.000 1.368 147 I CB -0.387 37.200 38.000 -0.688 0.000 1.058 147 I HN 0.562 nan 8.210 nan 0.000 0.410 148 Q N 1.290 121.004 119.800 -0.143 0.000 2.181 148 Q HA -0.254 4.086 4.340 0.000 0.000 0.205 148 Q C 1.782 177.767 176.000 -0.025 0.000 0.980 148 Q CA 1.707 57.472 55.803 -0.063 0.000 0.862 148 Q CB 0.001 28.722 28.738 -0.029 0.000 0.905 148 Q HN 0.562 nan 8.270 nan 0.000 0.429 149 E N -0.609 119.582 120.200 -0.014 0.000 2.216 149 E HA -0.072 4.278 4.350 0.000 0.000 0.192 149 E C 1.940 178.570 176.600 0.049 0.000 0.988 149 E CA 0.763 57.176 56.400 0.021 0.000 0.834 149 E CB 0.415 30.132 29.700 0.029 0.000 0.772 149 E HN 0.184 nan 8.360 nan 0.000 0.479 150 V N 0.874 120.815 119.914 0.045 0.000 2.446 150 V HA -0.120 4.000 4.120 0.000 0.000 0.244 150 V C 2.203 178.352 176.094 0.091 0.000 1.039 150 V CA 1.623 63.973 62.300 0.082 0.000 1.045 150 V CB -0.255 31.630 31.823 0.103 0.000 0.681 150 V HN 0.273 nan 8.190 nan 0.000 0.459 151 A N -1.016 121.827 122.820 0.038 0.000 1.898 151 A HA -0.220 4.101 4.320 0.000 0.000 0.216 151 A C 1.808 179.462 177.584 0.117 0.000 1.181 151 A CA 2.120 54.189 52.037 0.052 0.000 0.620 151 A CB -0.257 18.735 19.000 -0.013 0.000 0.819 151 A HN 0.573 nan 8.150 nan 0.000 0.442 152 K N -2.568 117.873 120.400 0.068 0.000 3.495 152 K HA -0.194 4.126 4.320 0.000 0.000 0.288 152 K C 0.305 176.916 176.600 0.017 0.000 0.908 152 K CA 1.789 58.103 56.287 0.045 0.000 1.231 152 K CB -2.193 30.337 32.500 0.050 0.000 1.399 152 K HN 0.747 nan 8.250 nan 0.000 0.465 153 T N -1.388 113.178 114.554 0.020 0.000 2.907 153 T HA 0.512 4.862 4.350 0.000 0.000 0.290 153 T C -0.096 174.583 174.700 -0.034 0.000 1.066 153 T CA -0.472 61.624 62.100 -0.007 0.000 1.012 153 T CB 1.903 70.770 68.868 -0.001 0.000 1.184 153 T HN 0.170 nan 8.240 nan 0.000 0.522 154 S N 0.268 115.931 115.700 -0.063 0.000 2.546 154 S HA 0.505 4.975 4.470 0.000 0.000 0.290 154 S C 0.137 174.645 174.600 -0.153 0.000 1.290 154 S CA -0.706 57.429 58.200 -0.108 0.000 1.069 154 S CB -0.285 62.840 63.200 -0.125 0.000 0.846 154 S HN 1.310 nan 8.310 nan 0.000 0.495 155 A N 2.345 125.064 122.820 -0.167 0.000 2.454 155 A HA 0.758 5.078 4.320 0.000 0.000 0.302 155 A C -0.671 176.812 177.584 -0.168 0.000 1.079 155 A CA -0.903 51.038 52.037 -0.159 0.000 0.731 155 A CB 0.638 19.595 19.000 -0.071 0.000 1.299 155 A HN 0.631 nan 8.150 nan 0.000 0.413 156 F N 0.608 120.558 119.950 -0.000 0.000 2.459 156 F HA 0.441 4.968 4.527 0.000 0.000 0.346 156 F C 0.539 176.327 175.800 -0.021 0.000 1.128 156 F CA 0.227 58.241 58.000 0.023 0.000 1.268 156 F CB 0.636 39.771 39.000 0.224 0.000 1.161 156 F HN 0.328 nan 8.300 nan 0.000 0.583 157 L N 1.356 122.659 121.223 0.134 0.000 2.334 157 L HA 0.482 4.822 4.340 0.000 0.000 0.272 157 L C 0.881 177.826 176.870 0.126 0.000 1.020 157 L CA -0.979 53.846 54.840 -0.024 0.000 0.812 157 L CB 1.544 43.393 42.059 -0.350 0.000 1.264 157 L HN 0.734 nan 8.230 nan 0.000 0.439 158 G N 3.146 112.029 108.800 0.138 0.000 3.197 158 G HA2 0.429 4.389 3.960 0.000 0.000 0.257 158 G HA3 0.429 4.389 3.960 0.000 0.000 0.257 158 G C -0.204 174.828 174.900 0.220 0.000 0.835 158 G CA 0.098 45.342 45.100 0.239 0.000 2.001 158 G HN 0.351 nan 8.290 nan 0.000 0.625 159 I N 0.933 121.570 120.570 0.113 0.000 2.607 159 I HA 0.481 4.651 4.170 0.000 0.000 0.290 159 I C -0.335 175.817 176.117 0.059 0.000 1.129 159 I CA -0.636 60.716 61.300 0.087 0.000 1.042 159 I CB 2.777 40.755 38.000 -0.037 0.000 1.242 159 I HN 0.255 nan 8.210 nan 0.000 0.421 160 T N 0.094 114.710 114.554 0.104 0.000 2.840 160 T HA 0.348 4.698 4.350 0.000 0.000 0.317 160 T C -1.032 173.541 174.700 -0.211 0.000 1.401 160 T CA -0.775 61.315 62.100 -0.018 0.000 1.028 160 T CB 2.060 70.820 68.868 -0.182 0.000 1.317 160 T HN 0.634 nan 8.240 nan 0.000 0.495 161 D N -0.189 119.875 120.400 -0.560 0.000 2.772 161 D HA 0.176 4.816 4.640 0.000 0.000 0.272 161 D C 0.645 176.732 176.300 -0.355 0.000 1.314 161 D CA -0.455 53.137 54.000 -0.681 0.000 0.835 161 D CB 0.200 40.172 40.800 -1.379 0.000 1.080 161 D HN 0.772 nan 8.370 nan 0.000 0.482 162 E N -0.033 120.039 120.200 -0.213 0.000 2.106 162 E HA -0.099 4.251 4.350 0.000 0.000 0.192 162 E C 1.910 178.453 176.600 -0.096 0.000 0.984 162 E CA 0.879 57.205 56.400 -0.124 0.000 0.806 162 E CB 0.298 29.960 29.700 -0.062 0.000 0.750 162 E HN 0.141 nan 8.360 nan 0.000 0.458 163 V N 0.628 120.488 119.914 -0.090 0.000 2.307 163 V HA -0.118 4.003 4.120 0.000 0.000 0.245 163 V C 1.012 177.062 176.094 -0.073 0.000 1.045 163 V CA 1.393 63.655 62.300 -0.063 0.000 1.024 163 V CB -0.099 31.698 31.823 -0.044 0.000 0.651 163 V HN 0.156 nan 8.190 nan 0.000 0.449 164 T N 0.127 114.620 114.554 -0.103 0.000 2.965 164 T HA 0.315 4.665 4.350 0.000 0.000 0.306 164 T C -0.695 173.918 174.700 -0.145 0.000 0.991 164 T CA -0.428 61.614 62.100 -0.098 0.000 1.001 164 T CB 1.805 70.630 68.868 -0.072 0.000 0.984 164 T HN 0.298 nan 8.240 nan 0.000 0.446 165 E N 1.821 121.943 120.200 -0.129 0.000 2.652 165 E HA 0.300 4.650 4.350 0.000 0.000 0.255 165 E C 1.427 177.941 176.600 -0.144 0.000 0.952 165 E CA 1.814 58.125 56.400 -0.148 0.000 0.947 165 E CB -0.316 29.327 29.700 -0.096 0.000 0.912 165 E HN 0.936 nan 8.360 nan 0.000 0.489 166 G N 4.091 112.773 108.800 -0.198 0.000 2.268 166 G HA2 -0.254 3.706 3.960 0.000 0.000 0.240 166 G HA3 -0.254 3.706 3.960 0.000 0.000 0.240 166 G C -0.133 174.709 174.900 -0.097 0.000 1.010 166 G CA 0.248 45.282 45.100 -0.109 0.000 0.618 166 G HN 0.523 nan 8.290 nan 0.000 0.516 167 Q N 0.541 120.233 119.800 -0.180 0.000 2.421 167 Q HA 0.570 4.910 4.340 0.000 0.000 0.242 167 Q C -0.548 175.339 176.000 -0.188 0.000 1.024 167 Q CA -0.346 55.398 55.803 -0.099 0.000 0.891 167 Q CB 0.262 28.958 28.738 -0.070 0.000 1.222 167 Q HN 0.357 nan 8.270 nan 0.000 0.483 168 F N 3.091 123.062 119.950 0.036 0.000 2.438 168 F HA 0.314 4.841 4.527 0.000 0.000 0.356 168 F C 0.681 176.457 175.800 -0.040 0.000 1.099 168 F CA 0.160 58.191 58.000 0.051 0.000 1.185 168 F CB 0.648 39.775 39.000 0.213 0.000 1.115 168 F HN 0.231 nan 8.300 nan 0.000 0.526 169 M N 2.892 122.516 119.600 0.040 0.000 2.690 169 M HA 0.368 4.848 4.480 0.000 0.000 0.302 169 M C -1.073 175.192 176.300 -0.058 0.000 1.234 169 M CA -0.999 54.265 55.300 -0.061 0.000 0.853 169 M CB 1.730 34.329 32.600 -0.001 0.000 1.748 169 M HN 0.311 nan 8.290 nan 0.000 0.469 170 Y N 0.021 120.396 120.300 0.125 0.000 2.304 170 Y HA 0.209 4.759 4.550 0.000 0.000 0.327 170 Y C 1.661 177.616 175.900 0.091 0.000 1.209 170 Y CA -0.451 57.713 58.100 0.107 0.000 1.299 170 Y CB 0.345 38.862 38.460 0.094 0.000 1.249 170 Y HN 0.511 nan 8.280 nan 0.000 0.519 171 V N -1.325 118.748 119.914 0.266 0.000 2.490 171 V HA -0.226 3.894 4.120 0.000 0.000 0.250 171 V C 1.426 177.600 176.094 0.132 0.000 1.061 171 V CA 2.183 64.592 62.300 0.182 0.000 1.064 171 V CB -1.595 30.331 31.823 0.171 0.000 0.670 171 V HN 0.935 nan 8.190 nan 0.000 0.461 172 T N -1.773 112.866 114.554 0.142 0.000 3.163 172 T HA 0.433 4.783 4.350 0.000 0.000 0.260 172 T C 1.079 175.845 174.700 0.109 0.000 1.156 172 T CA 0.610 62.762 62.100 0.086 0.000 1.072 172 T CB -0.787 68.101 68.868 0.033 0.000 0.937 172 T HN 1.912 nan 8.240 nan 0.000 0.528 173 G N -0.567 108.333 108.800 0.166 0.000 2.907 173 G HA2 0.463 4.423 3.960 0.000 0.000 0.686 173 G HA3 0.463 4.423 3.960 0.000 0.000 0.686 173 G C -0.038 174.999 174.900 0.229 0.000 1.115 173 G CA -0.676 44.514 45.100 0.152 0.000 0.760 173 G HN 1.828 nan 8.290 nan 0.000 0.620 174 G N 0.223 109.138 108.800 0.191 0.000 2.576 174 G HA2 0.416 4.376 3.960 0.000 0.000 0.686 174 G HA3 0.416 4.376 3.960 0.000 0.000 0.686 174 G C -0.311 174.669 174.900 0.134 0.000 1.242 174 G CA 0.234 45.467 45.100 0.221 0.000 0.819 174 G HN 1.213 nan 8.290 nan 0.000 0.655 175 R N 0.092 120.642 120.500 0.083 0.000 2.500 175 R HA 0.607 4.947 4.340 0.000 0.000 0.275 175 R C 1.172 177.421 176.300 -0.085 0.000 1.051 175 R CA -0.846 55.243 56.100 -0.019 0.000 1.088 175 R CB 0.397 30.721 30.300 0.040 0.000 1.063 175 R HN 0.558 nan 8.270 nan 0.000 0.511 176 L N 2.334 123.444 121.223 -0.189 0.000 2.593 176 L HA -0.088 4.252 4.340 0.000 0.000 0.287 176 L C 1.491 178.445 176.870 0.141 0.000 1.243 176 L CA 0.584 55.351 54.840 -0.121 0.000 0.890 176 L CB 0.545 42.622 42.059 0.030 0.000 1.134 176 L HN 0.927 nan 8.230 nan 0.000 0.502 177 T N -0.799 113.949 114.554 0.323 0.000 2.964 177 T HA 0.080 4.430 4.350 0.000 0.000 0.249 177 T C -0.179 174.681 174.700 0.267 0.000 1.000 177 T CA -0.115 62.153 62.100 0.279 0.000 0.992 177 T CB 0.176 69.228 68.868 0.306 0.000 1.087 177 T HN 0.438 nan 8.240 nan 0.000 0.489 178 Y N 2.170 122.559 120.300 0.148 0.000 2.504 178 Y HA 0.615 5.166 4.550 0.000 0.000 0.344 178 Y C -1.420 174.391 175.900 -0.149 0.000 1.023 178 Y CA -1.045 57.064 58.100 0.015 0.000 1.020 178 Y CB 2.149 40.645 38.460 0.059 0.000 1.282 178 Y HN 0.287 nan 8.280 nan 0.000 0.454 179 S N 3.465 118.387 115.700 -1.295 0.000 2.541 179 S HA 0.429 4.899 4.470 0.000 0.000 0.271 179 S C -1.536 171.846 174.600 -2.029 0.000 1.133 179 S CA -0.952 56.099 58.200 -1.915 0.000 0.876 179 S CB 1.737 64.300 63.200 -1.061 0.000 1.105 179 S HN 0.693 nan 8.310 nan 0.000 0.470 180 N N 0.646 117.751 118.700 -2.659 0.000 2.610 180 N HA 0.312 5.052 4.740 0.000 0.000 0.307 180 N C -1.661 173.220 175.510 -1.048 0.000 1.813 180 N CA -0.553 51.600 53.050 -1.494 0.000 0.901 180 N CB 0.116 37.945 38.487 -1.097 0.000 1.354 180 N HN 0.740 nan 8.380 nan 0.000 0.491 181 W N 1.947 122.827 121.300 -0.701 0.000 2.322 181 W HA 0.121 4.782 4.660 0.000 0.000 0.328 181 W C 1.207 177.624 176.519 -0.170 0.000 1.395 181 W CA -0.499 56.684 57.345 -0.270 0.000 1.267 181 W CB 0.575 29.901 29.460 -0.223 0.000 1.259 181 W HN 0.015 nan 8.180 nan 0.000 0.560 182 K N 4.133 124.663 120.400 0.217 0.000 2.319 182 K HA 0.008 4.328 4.320 0.000 0.000 0.265 182 K C 0.520 177.167 176.600 0.078 0.000 1.000 182 K CA -0.544 55.806 56.287 0.105 0.000 0.943 182 K CB 0.465 33.028 32.500 0.105 0.000 0.950 182 K HN 0.382 nan 8.250 nan 0.000 0.485 183 K N 2.706 123.123 120.400 0.028 0.000 2.491 183 K HA -0.179 4.141 4.320 0.000 0.000 0.279 183 K C -0.696 175.898 176.600 -0.010 0.000 1.026 183 K CA 1.096 57.384 56.287 0.002 0.000 1.070 183 K CB 0.138 32.634 32.500 -0.007 0.000 0.887 183 K HN 0.766 nan 8.250 nan 0.000 0.481 184 D N 1.332 121.711 120.400 -0.036 0.000 2.981 184 D HA -0.134 4.506 4.640 0.000 0.000 0.203 184 D C -0.725 175.521 176.300 -0.089 0.000 1.049 184 D CA 1.112 55.079 54.000 -0.056 0.000 1.003 184 D CB -0.383 40.397 40.800 -0.033 0.000 1.085 184 D HN 0.593 nan 8.370 nan 0.000 0.432 185 E N 0.650 120.788 120.200 -0.104 0.000 2.202 185 E HA 0.480 4.830 4.350 0.000 0.000 0.272 185 E C -2.140 174.095 176.600 -0.609 0.000 0.951 185 E CA -1.567 54.713 56.400 -0.200 0.000 0.813 185 E CB 1.532 31.267 29.700 0.057 0.000 1.151 185 E HN 0.087 nan 8.360 nan 0.000 0.398 186 P HA 0.228 nan 4.420 nan 0.000 0.286 186 P C -0.165 176.969 177.300 -0.277 0.000 1.261 186 P CA -0.412 62.268 63.100 -0.700 0.000 0.821 186 P CB 0.837 31.892 31.700 -1.075 0.000 1.013 187 N N 0.047 118.687 118.700 -0.100 0.000 2.143 187 N HA 0.008 4.748 4.740 0.000 0.000 0.222 187 N C 0.060 175.591 175.510 0.034 0.000 1.264 187 N CA -0.242 52.795 53.050 -0.022 0.000 0.897 187 N CB -0.764 37.732 38.487 0.015 0.000 1.092 187 N HN 0.281 nan 8.380 nan 0.000 0.516 188 D N 0.509 120.945 120.400 0.061 0.000 2.692 188 D HA -0.293 4.347 4.640 0.000 0.000 0.233 188 D C -0.536 175.794 176.300 0.050 0.000 1.172 188 D CA 0.726 54.763 54.000 0.062 0.000 0.636 188 D CB -1.689 39.121 40.800 0.018 0.000 1.028 188 D HN 0.630 nan 8.370 nan 0.000 0.419 189 H N -0.351 118.726 119.070 0.011 0.000 3.094 189 H HA 0.359 4.915 4.556 0.000 0.000 0.320 189 H C 1.680 177.013 175.328 0.010 0.000 1.000 189 H CA 2.062 58.115 56.048 0.007 0.000 1.413 189 H CB 0.135 29.903 29.762 0.011 0.000 1.405 189 H HN 0.495 nan 8.280 nan 0.000 0.586 190 G N 3.022 111.367 108.800 -0.758 0.000 2.611 190 G HA2 -0.423 3.537 3.960 0.000 0.000 0.301 190 G HA3 -0.423 3.537 3.960 0.000 0.000 0.301 190 G C 1.448 176.244 174.900 -0.174 0.000 1.233 190 G CA 1.380 46.209 45.100 -0.452 0.000 0.993 190 G HN 1.199 nan 8.290 nan 0.000 0.553 191 S N 0.548 116.194 115.700 -0.090 0.000 2.493 191 S HA 0.367 4.837 4.470 0.000 0.000 0.243 191 S C 1.572 176.156 174.600 -0.026 0.000 0.991 191 S CA 1.345 59.519 58.200 -0.042 0.000 0.957 191 S CB -0.421 62.771 63.200 -0.014 0.000 0.756 191 S HN 2.732 nan 8.310 nan 0.000 0.521 192 G N -0.106 108.684 108.800 -0.017 0.000 2.535 192 G HA2 0.251 4.211 3.960 0.000 0.000 0.662 192 G HA3 0.251 4.211 3.960 0.000 0.000 0.662 192 G C -1.620 173.304 174.900 0.041 0.000 1.417 192 G CA -1.066 44.036 45.100 0.003 0.000 0.866 192 G HN 0.226 nan 8.290 nan 0.000 0.647 193 E N 0.844 121.078 120.200 0.057 0.000 2.343 193 E HA 0.384 4.735 4.350 0.000 0.000 0.260 193 E C -0.859 175.803 176.600 0.105 0.000 0.908 193 E CA -0.748 55.710 56.400 0.098 0.000 0.814 193 E CB 1.814 31.597 29.700 0.138 0.000 1.302 193 E HN 0.348 nan 8.360 nan 0.000 0.408 194 D N 0.879 121.311 120.400 0.055 0.000 2.441 194 D HA 0.114 4.754 4.640 0.000 0.000 0.210 194 D C 0.097 176.402 176.300 0.008 0.000 1.102 194 D CA 0.191 54.186 54.000 -0.008 0.000 0.840 194 D CB 0.458 41.201 40.800 -0.094 0.000 0.990 194 D HN 0.243 nan 8.370 nan 0.000 0.505 195 c N -0.022 118.588 118.600 0.017 0.000 2.451 195 c HA 0.754 5.324 4.570 0.000 0.000 0.391 195 c C 0.059 174.229 174.090 0.132 0.000 1.286 195 c CA -0.611 55.651 56.329 -0.113 0.000 1.935 195 c CB 2.027 44.329 42.510 -0.346 0.000 2.188 195 c HN -0.090 nan 8.230 nan 0.000 0.523 196 V N 1.080 121.029 119.914 0.059 0.000 2.760 196 V HA 0.680 4.800 4.120 0.000 0.000 0.309 196 V C -0.262 175.798 176.094 -0.058 0.000 1.077 196 V CA -0.318 61.977 62.300 -0.008 0.000 0.910 196 V CB 2.124 33.786 31.823 -0.269 0.000 1.008 196 V HN 1.040 nan 8.190 nan 0.000 0.424 197 T N 1.449 115.926 114.554 -0.128 0.000 2.876 197 T HA 0.711 5.061 4.350 0.000 0.000 0.289 197 T C -0.585 173.979 174.700 -0.227 0.000 1.014 197 T CA -0.475 61.506 62.100 -0.198 0.000 0.986 197 T CB 1.983 70.716 68.868 -0.225 0.000 1.021 197 T HN 0.654 nan 8.240 nan 0.000 0.458 198 I N 4.530 124.957 120.570 -0.239 0.000 2.301 198 I HA 0.417 4.587 4.170 0.000 0.000 0.292 198 I C 0.486 176.562 176.117 -0.068 0.000 1.046 198 I CA -0.899 60.310 61.300 -0.152 0.000 1.282 198 I CB 0.309 38.214 38.000 -0.158 0.000 1.409 198 I HN 0.747 nan 8.210 nan 0.000 0.484 199 V N 3.339 123.249 119.914 -0.008 0.000 3.319 199 V HA 0.145 4.265 4.120 0.000 0.000 0.303 199 V C 0.908 176.999 176.094 -0.004 0.000 1.094 199 V CA -0.021 62.273 62.300 -0.010 0.000 1.106 199 V CB 0.567 32.398 31.823 0.012 0.000 1.099 199 V HN 0.778 nan 8.190 nan 0.000 0.476 200 D N 1.533 121.928 120.400 -0.009 0.000 2.228 200 D HA -0.178 4.462 4.640 0.000 0.000 0.203 200 D C 1.409 177.713 176.300 0.005 0.000 0.988 200 D CA 2.304 56.301 54.000 -0.005 0.000 0.864 200 D CB -0.469 40.327 40.800 -0.007 0.000 0.928 200 D HN 0.987 nan 8.370 nan 0.000 0.469 201 N N -1.275 117.433 118.700 0.013 0.000 2.268 201 N HA 0.178 4.918 4.740 0.000 0.000 0.204 201 N C 1.296 176.826 175.510 0.033 0.000 1.124 201 N CA 0.529 53.591 53.050 0.019 0.000 0.838 201 N CB 0.689 39.185 38.487 0.015 0.000 0.994 201 N HN 0.125 nan 8.380 nan 0.000 0.489 202 G N -0.292 108.537 108.800 0.048 0.000 2.284 202 G HA2 -0.299 3.661 3.960 0.000 0.000 0.247 202 G HA3 -0.299 3.661 3.960 0.000 0.000 0.247 202 G C 0.002 174.995 174.900 0.155 0.000 1.012 202 G CA 0.343 45.496 45.100 0.089 0.000 0.618 202 G HN 0.318 nan 8.290 nan 0.000 0.521 203 L N -0.249 121.039 121.223 0.108 0.000 2.476 203 L HA 0.417 4.757 4.340 0.000 0.000 0.264 203 L C 0.648 177.698 176.870 0.300 0.000 1.224 203 L CA -0.411 54.498 54.840 0.115 0.000 0.821 203 L CB 0.182 42.278 42.059 0.061 0.000 1.101 203 L HN 0.201 nan 8.230 nan 0.000 0.488 204 W N 0.872 122.108 121.300 -0.107 0.000 2.551 204 W HA 0.422 5.083 4.660 0.000 0.000 0.330 204 W C -0.184 176.402 176.519 0.111 0.000 1.063 204 W CA -0.933 56.327 57.345 -0.142 0.000 1.222 204 W CB 0.772 29.881 29.460 -0.585 0.000 1.349 204 W HN 0.293 nan 8.180 nan 0.000 0.536 205 N N 2.060 120.953 118.700 0.322 0.000 2.336 205 N HA 0.160 4.900 4.740 0.000 0.000 0.290 205 N C -1.437 174.248 175.510 0.292 0.000 1.058 205 N CA -0.481 52.748 53.050 0.299 0.000 0.865 205 N CB 1.348 39.918 38.487 0.138 0.000 1.581 205 N HN 0.367 nan 8.380 nan 0.000 0.480 206 D N 3.115 123.705 120.400 0.316 0.000 2.304 206 D HA 0.369 5.009 4.640 0.000 0.000 0.250 206 D C 0.363 176.773 176.300 0.184 0.000 1.107 206 D CA -0.171 53.991 54.000 0.271 0.000 0.885 206 D CB 0.997 41.952 40.800 0.259 0.000 1.192 206 D HN 0.602 nan 8.370 nan 0.000 0.436 207 I N -2.284 118.394 120.570 0.180 0.000 3.354 207 I HA 0.447 4.617 4.170 0.000 0.000 0.316 207 I C -0.249 175.969 176.117 0.169 0.000 1.182 207 I CA -1.346 60.045 61.300 0.152 0.000 0.942 207 I CB 1.847 39.916 38.000 0.117 0.000 1.299 207 I HN 0.269 nan 8.210 nan 0.000 0.473 208 S N 0.450 116.244 115.700 0.156 0.000 2.533 208 S HA 0.136 4.606 4.470 0.000 0.000 0.282 208 S C 0.857 175.581 174.600 0.207 0.000 1.304 208 S CA -0.558 57.727 58.200 0.142 0.000 1.063 208 S CB 0.416 63.687 63.200 0.119 0.000 0.881 208 S HN 0.696 nan 8.310 nan 0.000 0.493 209 c N 4.262 122.918 118.600 0.094 0.000 2.449 209 c HA 0.035 4.605 4.570 0.000 0.000 0.283 209 c C 2.400 176.546 174.090 0.093 0.000 1.453 209 c CA 0.102 56.423 56.329 -0.013 0.000 1.779 209 c CB -1.413 41.048 42.510 -0.081 0.000 1.779 209 c HN 0.852 nan 8.230 nan 0.000 0.546 210 Q N 0.740 120.623 119.800 0.138 0.000 2.389 210 Q HA 0.110 4.450 4.340 0.000 0.000 0.204 210 Q C 0.893 177.006 176.000 0.189 0.000 0.944 210 Q CA 0.679 56.562 55.803 0.132 0.000 0.908 210 Q CB -0.011 28.780 28.738 0.089 0.000 1.002 210 Q HN 0.610 nan 8.270 nan 0.000 0.493 211 K N 0.761 121.324 120.400 0.271 0.000 2.219 211 K HA 0.149 4.469 4.320 0.000 0.000 0.258 211 K C -0.400 176.389 176.600 0.316 0.000 1.008 211 K CA 0.035 56.462 56.287 0.234 0.000 0.928 211 K CB 0.543 33.144 32.500 0.168 0.000 0.983 211 K HN -0.099 nan 8.250 nan 0.000 0.484 212 K N 2.940 123.437 120.400 0.162 0.000 2.264 212 K HA 0.215 4.535 4.320 0.000 0.000 0.277 212 K C -0.402 176.205 176.600 0.011 0.000 1.067 212 K CA -0.543 55.835 56.287 0.152 0.000 0.900 212 K CB 0.923 33.480 32.500 0.095 0.000 1.124 212 K HN 0.224 nan 8.250 nan 0.000 0.469 213 K N 1.279 121.654 120.400 -0.043 0.000 2.400 213 K HA 0.325 4.645 4.320 0.000 0.000 0.246 213 K C -0.324 176.243 176.600 -0.056 0.000 0.995 213 K CA -0.846 55.280 56.287 -0.268 0.000 0.840 213 K CB 1.718 33.660 32.500 -0.930 0.000 1.293 213 K HN 0.373 nan 8.250 nan 0.000 0.445 214 T N 1.550 116.067 114.554 -0.062 0.000 2.908 214 T HA 0.143 4.494 4.350 0.000 0.000 0.301 214 T C 0.091 174.822 174.700 0.051 0.000 1.019 214 T CA 0.011 62.120 62.100 0.014 0.000 1.152 214 T CB 0.201 69.080 68.868 0.018 0.000 0.966 214 T HN 0.517 nan 8.240 nan 0.000 0.540 215 A N 4.011 126.869 122.820 0.063 0.000 2.302 215 A HA 0.547 4.867 4.320 0.000 0.000 0.295 215 A C -0.153 177.443 177.584 0.019 0.000 1.235 215 A CA -0.574 51.501 52.037 0.065 0.000 0.876 215 A CB 0.173 19.204 19.000 0.052 0.000 1.133 215 A HN 0.690 nan 8.150 nan 0.000 0.533 216 V N 3.128 123.057 119.914 0.025 0.000 2.407 216 V HA 0.265 4.385 4.120 0.000 0.000 0.291 216 V C -0.096 176.003 176.094 0.010 0.000 1.018 216 V CA -0.707 61.601 62.300 0.013 0.000 0.842 216 V CB 0.928 32.750 31.823 -0.003 0.000 0.996 216 V HN 0.993 nan 8.190 nan 0.000 0.426 217 c N 3.615 122.207 118.600 -0.014 0.000 2.364 217 c HA 0.652 5.222 4.570 0.000 0.000 0.356 217 c C 0.344 174.293 174.090 -0.234 0.000 1.201 217 c CA -0.529 55.704 56.329 -0.160 0.000 2.227 217 c CB 1.027 43.414 42.510 -0.206 0.000 2.387 217 c HN 0.963 nan 8.230 nan 0.000 0.546 218 E N 0.679 120.601 120.200 -0.463 0.000 2.199 218 E HA 0.637 4.987 4.350 0.000 0.000 0.269 218 E C -1.801 174.264 176.600 -0.892 0.000 0.899 218 E CA -0.305 55.814 56.400 -0.469 0.000 0.772 218 E CB 0.906 30.526 29.700 -0.134 0.000 1.155 218 E HN 0.553 nan 8.360 nan 0.000 0.408 219 F N 3.402 123.041 119.950 -0.517 0.000 2.532 219 F HA 0.423 4.951 4.527 0.001 0.000 0.321 219 F C -2.052 173.632 175.800 -0.193 0.000 1.089 219 F CA -2.289 55.505 58.000 -0.343 0.000 0.926 219 F CB 1.646 40.383 39.000 -0.438 0.000 1.168 219 F HN 0.373 nan 8.300 nan 0.000 0.459 220 P HA 0.059 nan 4.420 nan 0.000 0.267 220 P C -0.585 176.771 177.300 0.093 0.000 1.195 220 P CA 0.033 63.165 63.100 0.054 0.000 0.773 220 P CB 0.443 32.182 31.700 0.066 0.000 0.837 221 A N 0.000 122.845 122.820 0.041 0.000 2.254 221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 221 A CA 0.000 52.061 52.037 0.040 0.000 0.836 221 A CB 0.000 19.008 19.000 0.013 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486