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 2zjp_1_G DATA FIRST_RESID 30 DATA SEQUENCE KTYIPKNDEQ NWVVVDASGV PLGRLATLIA SRIRGKHRPD FTPNMIQGDF DATA SEQUENCE VVVINAAQVA LTGKKLDDKV YTRYTGYQGG LKTETAREAL SKHPERVIEH DATA SEQUENCE AVFGMLPKGR QGRAMHTRLK VYAGETHPHS AQKPQVLKTQ PL 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.628 176.600 0.046 0.000 0.988 30 K CA 0.000 56.307 56.287 0.034 0.000 0.838 30 K CB 0.000 32.512 32.500 0.021 0.000 1.064 31 T N -1.334 113.257 114.554 0.062 0.000 2.823 31 T HA 0.325 4.675 4.350 -0.000 0.000 0.279 31 T C -0.183 174.614 174.700 0.161 0.000 0.998 31 T CA -0.688 61.466 62.100 0.091 0.000 0.994 31 T CB 1.132 70.043 68.868 0.072 0.000 0.960 31 T HN 0.076 nan 8.240 nan 0.000 0.448 32 Y N 2.819 123.134 120.300 0.024 0.000 3.137 32 Y HA 0.098 4.648 4.550 -0.000 0.000 0.348 32 Y C 0.616 176.545 175.900 0.049 0.000 1.275 32 Y CA -0.777 57.347 58.100 0.041 0.000 1.516 32 Y CB -0.108 38.388 38.460 0.059 0.000 1.268 32 Y HN 0.760 nan 8.280 nan 0.000 0.644 33 I N 2.797 123.249 120.570 -0.196 0.000 4.393 33 I HA 0.707 4.877 4.170 -0.000 0.000 0.229 33 I C -2.513 173.377 176.117 -0.378 0.000 1.468 33 I CA -2.218 58.941 61.300 -0.233 0.000 1.183 33 I CB 0.225 38.156 38.000 -0.115 0.000 1.583 33 I HN 0.407 nan 8.210 nan 0.000 0.614 34 P HA 0.484 nan 4.420 nan 0.000 0.292 34 P C -1.520 175.684 177.300 -0.159 0.000 1.313 34 P CA -0.430 62.556 63.100 -0.190 0.000 0.965 34 P CB 2.903 34.544 31.700 -0.097 0.000 1.303 35 K N 0.959 121.291 120.400 -0.112 0.000 2.047 35 K HA 0.434 4.754 4.320 -0.000 0.000 0.244 35 K C 0.642 177.226 176.600 -0.027 0.000 1.048 35 K CA -0.490 55.762 56.287 -0.058 0.000 0.871 35 K CB 0.607 33.082 32.500 -0.043 0.000 1.445 35 K HN 0.640 nan 8.250 nan 0.000 0.514 36 N N -0.609 118.091 118.700 -0.001 0.000 2.403 36 N HA -0.131 4.609 4.740 -0.000 0.000 0.321 36 N C -0.111 175.423 175.510 0.041 0.000 0.721 36 N CA 0.553 53.615 53.050 0.020 0.000 0.574 36 N CB -0.486 38.014 38.487 0.021 0.000 2.381 36 N HN 0.382 nan 8.380 nan 0.000 1.152 37 D N 1.671 122.091 120.400 0.035 0.000 2.430 37 D HA -0.079 4.561 4.640 -0.000 0.000 0.240 37 D C -0.427 175.905 176.300 0.054 0.000 1.078 37 D CA 0.837 54.862 54.000 0.041 0.000 0.997 37 D CB -0.514 40.305 40.800 0.032 0.000 0.868 37 D HN 0.615 nan 8.370 nan 0.000 0.518 38 E N -0.010 120.229 120.200 0.064 0.000 2.288 38 E HA 0.441 4.791 4.350 -0.000 0.000 0.268 38 E C -0.351 176.327 176.600 0.130 0.000 0.885 38 E CA -0.967 55.481 56.400 0.080 0.000 0.767 38 E CB 1.497 31.229 29.700 0.052 0.000 1.220 38 E HN 0.241 nan 8.360 nan 0.000 0.427 39 Q N 1.496 121.402 119.800 0.176 0.000 3.885 39 Q HA 0.131 4.471 4.340 -0.000 0.000 0.182 39 Q C -1.056 175.138 176.000 0.324 0.000 0.737 39 Q CA -0.558 55.429 55.803 0.307 0.000 0.885 39 Q CB -0.133 28.855 28.738 0.417 0.000 1.563 39 Q HN 0.371 nan 8.270 nan 0.000 0.399 40 N N 1.417 120.232 118.700 0.192 0.000 2.292 40 N HA -0.117 4.623 4.740 -0.000 0.000 0.258 40 N C -1.015 174.610 175.510 0.192 0.000 1.261 40 N CA 0.703 53.851 53.050 0.164 0.000 0.845 40 N CB 0.394 38.924 38.487 0.072 0.000 1.064 40 N HN 0.699 nan 8.380 nan 0.000 0.471 41 W N 6.393 127.726 121.300 0.055 0.000 1.967 41 W HA 0.247 4.907 4.660 -0.000 0.000 0.296 41 W C -0.652 175.884 176.519 0.028 0.000 0.817 41 W CA -0.500 56.872 57.345 0.045 0.000 1.981 41 W CB 0.233 29.680 29.460 -0.022 0.000 2.207 41 W HN 0.170 nan 8.180 nan 0.000 0.374 42 V N 2.294 122.208 119.914 0.001 0.000 3.376 42 V HA 0.111 4.231 4.120 -0.000 0.000 0.303 42 V C 0.236 176.328 176.094 -0.003 0.000 1.100 42 V CA 0.128 62.433 62.300 0.008 0.000 1.126 42 V CB 1.390 33.192 31.823 -0.035 0.000 1.085 42 V HN -0.039 nan 8.190 nan 0.000 0.480 43 V N 2.456 122.383 119.914 0.021 0.000 2.532 43 V HA 0.338 4.458 4.120 -0.000 0.000 0.294 43 V C -0.264 175.835 176.094 0.010 0.000 1.036 43 V CA -0.476 61.840 62.300 0.026 0.000 0.876 43 V CB 1.519 33.404 31.823 0.102 0.000 1.012 43 V HN 0.567 nan 8.190 nan 0.000 0.432 44 V N 2.572 122.476 119.914 -0.018 0.000 3.170 44 V HA 0.511 4.631 4.120 -0.000 0.000 0.309 44 V C -0.129 175.959 176.094 -0.011 0.000 1.071 44 V CA -0.382 61.909 62.300 -0.015 0.000 1.063 44 V CB 1.904 33.712 31.823 -0.026 0.000 1.123 44 V HN 0.907 nan 8.190 nan 0.000 0.464 45 D N -0.077 120.320 120.400 -0.005 0.000 2.498 45 D HA 0.610 5.249 4.640 -0.000 0.000 0.247 45 D C 0.016 176.313 176.300 -0.006 0.000 1.070 45 D CA -0.234 53.764 54.000 -0.004 0.000 0.842 45 D CB 2.449 43.252 40.800 0.006 0.000 1.361 45 D HN 0.555 nan 8.370 nan 0.000 0.484 46 A N 2.451 125.268 122.820 -0.006 0.000 2.431 46 A HA 0.117 4.437 4.320 -0.000 0.000 0.239 46 A C 0.877 178.461 177.584 -0.001 0.000 1.230 46 A CA -0.156 51.879 52.037 -0.003 0.000 0.928 46 A CB 0.256 19.253 19.000 -0.003 0.000 1.006 46 A HN 0.389 nan 8.150 nan 0.000 0.520 47 S N 0.163 115.862 115.700 -0.001 0.000 2.546 47 S HA 0.363 4.833 4.470 -0.000 0.000 0.290 47 S C 1.637 176.238 174.600 0.002 0.000 1.262 47 S CA 1.092 59.292 58.200 0.001 0.000 1.083 47 S CB -0.162 63.038 63.200 0.001 0.000 0.859 47 S HN 1.771 nan 8.310 nan 0.000 0.495 48 G N 3.481 112.282 108.800 0.002 0.000 2.382 48 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.259 48 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.259 48 G C 0.338 175.240 174.900 0.004 0.000 1.009 48 G CA 0.482 45.584 45.100 0.003 0.000 0.625 48 G HN 1.002 nan 8.290 nan 0.000 0.541 49 V N 3.696 123.612 119.914 0.003 0.000 2.811 49 V HA 0.393 4.513 4.120 -0.000 0.000 0.302 49 V C -0.987 175.110 176.094 0.005 0.000 1.063 49 V CA -0.825 61.477 62.300 0.004 0.000 1.088 49 V CB 1.103 32.928 31.823 0.003 0.000 0.982 49 V HN 0.319 nan 8.190 nan 0.000 0.485 50 P HA 0.109 nan 4.420 nan 0.000 0.275 50 P C 0.545 177.850 177.300 0.008 0.000 1.228 50 P CA -0.374 62.731 63.100 0.008 0.000 0.786 50 P CB 1.255 32.960 31.700 0.009 0.000 0.927 51 L N 3.504 124.733 121.223 0.010 0.000 2.131 51 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 51 L C 2.460 179.340 176.870 0.016 0.000 1.092 51 L CA 2.379 57.226 54.840 0.012 0.000 0.759 51 L CB -1.421 40.646 42.059 0.013 0.000 0.903 51 L HN 0.570 nan 8.230 nan 0.000 0.435 52 G N -1.194 107.615 108.800 0.016 0.000 2.402 52 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 52 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 52 G C 1.804 176.713 174.900 0.015 0.000 1.162 52 G CA 0.614 45.725 45.100 0.018 0.000 0.777 52 G HN 0.327 nan 8.290 nan 0.000 0.539 53 R N -0.243 120.264 120.500 0.011 0.000 2.055 53 R HA 0.034 4.374 4.340 -0.000 0.000 0.228 53 R C 2.538 178.841 176.300 0.005 0.000 1.143 53 R CA 1.342 57.447 56.100 0.008 0.000 0.945 53 R CB -0.647 29.657 30.300 0.007 0.000 0.841 53 R HN 0.291 nan 8.270 nan 0.000 0.429 54 L N 1.364 122.590 121.223 0.004 0.000 2.103 54 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 54 L C 2.155 179.026 176.870 0.001 0.000 1.080 54 L CA 2.196 57.036 54.840 0.000 0.000 0.764 54 L CB -0.625 41.434 42.059 0.001 0.000 0.890 54 L HN 0.350 nan 8.230 nan 0.000 0.435 55 A N -1.438 121.388 122.820 0.010 0.000 1.830 55 A HA -0.232 4.088 4.320 -0.000 0.000 0.214 55 A C 2.170 179.762 177.584 0.013 0.000 1.218 55 A CA 2.627 54.675 52.037 0.019 0.000 0.628 55 A CB -1.519 17.498 19.000 0.028 0.000 0.860 55 A HN 0.460 nan 8.150 nan 0.000 0.454 56 T N 0.254 114.816 114.554 0.013 0.000 2.567 56 T HA -0.315 4.035 4.350 -0.000 0.000 0.261 56 T C 1.819 176.516 174.700 -0.006 0.000 1.123 56 T CA 2.273 64.377 62.100 0.008 0.000 1.166 56 T CB -0.879 67.993 68.868 0.007 0.000 0.860 56 T HN 0.518 nan 8.240 nan 0.000 0.436 57 L N 1.031 122.247 121.223 -0.011 0.000 2.011 57 L HA -0.157 4.183 4.340 -0.000 0.000 0.225 57 L C 2.245 179.092 176.870 -0.039 0.000 1.084 57 L CA 1.874 56.699 54.840 -0.026 0.000 0.791 57 L CB -0.851 41.194 42.059 -0.022 0.000 0.898 57 L HN 0.420 nan 8.230 nan 0.000 0.440 58 I N -0.534 120.017 120.570 -0.031 0.000 2.493 58 I HA -0.206 3.964 4.170 -0.000 0.000 0.254 58 I C 2.341 178.435 176.117 -0.038 0.000 1.160 58 I CA 0.974 62.248 61.300 -0.042 0.000 1.445 58 I CB -0.552 37.429 38.000 -0.032 0.000 1.086 58 I HN 0.442 nan 8.210 nan 0.000 0.433 59 A N -0.409 122.403 122.820 -0.013 0.000 2.169 59 A HA -0.003 4.317 4.320 -0.000 0.000 0.212 59 A C 2.279 179.852 177.584 -0.017 0.000 1.153 59 A CA 0.935 52.974 52.037 0.003 0.000 0.756 59 A CB -0.161 18.856 19.000 0.028 0.000 0.813 59 A HN 0.330 nan 8.150 nan 0.000 0.471 60 S N -0.123 115.555 115.700 -0.037 0.000 2.346 60 S HA -0.001 4.469 4.470 -0.000 0.000 0.204 60 S C 1.847 176.396 174.600 -0.085 0.000 1.008 60 S CA 0.452 58.622 58.200 -0.051 0.000 0.925 60 S CB -0.394 62.776 63.200 -0.051 0.000 0.903 60 S HN 0.579 nan 8.310 nan 0.000 0.537 61 R N 0.763 121.195 120.500 -0.114 0.000 2.244 61 R HA -0.092 4.248 4.340 -0.000 0.000 0.252 61 R C 1.934 178.144 176.300 -0.150 0.000 1.177 61 R CA 1.128 57.140 56.100 -0.147 0.000 1.004 61 R CB -0.637 29.572 30.300 -0.152 0.000 0.873 61 R HN 0.422 nan 8.270 nan 0.000 0.469 62 I N -0.190 120.299 120.570 -0.135 0.000 2.206 62 I HA -0.198 3.972 4.170 -0.000 0.000 0.239 62 I C 2.632 178.674 176.117 -0.125 0.000 1.078 62 I CA 0.845 62.051 61.300 -0.157 0.000 1.367 62 I CB -0.150 37.773 38.000 -0.128 0.000 1.078 62 I HN 0.026 nan 8.210 nan 0.000 0.413 63 R N 1.851 122.306 120.500 -0.075 0.000 2.070 63 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 63 R C 0.416 176.679 176.300 -0.062 0.000 1.138 63 R CA 1.886 57.957 56.100 -0.049 0.000 0.936 63 R CB -0.626 29.663 30.300 -0.019 0.000 0.839 63 R HN 0.365 nan 8.270 nan 0.000 0.429 64 G N 0.370 109.130 108.800 -0.067 0.000 3.163 64 G HA2 0.084 4.044 3.960 -0.000 0.000 0.266 64 G HA3 0.084 4.044 3.960 -0.000 0.000 0.266 64 G C -0.612 174.243 174.900 -0.075 0.000 3.692 64 G CA -0.206 44.850 45.100 -0.073 0.000 0.490 64 G HN 0.262 nan 8.290 nan 0.000 0.318 65 K N 0.185 120.507 120.400 -0.129 0.000 2.011 65 K HA -0.042 4.278 4.320 -0.000 0.000 0.215 65 K C 1.628 178.158 176.600 -0.117 0.000 0.978 65 K CA 0.781 56.954 56.287 -0.189 0.000 1.028 65 K CB -0.003 32.304 32.500 -0.321 0.000 0.968 65 K HN 0.459 nan 8.250 nan 0.000 0.511 66 H N 0.350 119.391 119.070 -0.049 0.000 2.428 66 H HA 0.105 4.661 4.556 -0.000 0.000 0.296 66 H C 0.121 175.318 175.328 -0.218 0.000 1.062 66 H CA 0.774 56.808 56.048 -0.023 0.000 1.350 66 H CB -0.023 29.734 29.762 -0.009 0.000 1.403 66 H HN 0.311 nan 8.280 nan 0.000 0.533 67 R N -0.964 119.384 120.500 -0.253 0.000 1.507 67 R HA -0.131 4.209 4.340 -0.000 0.000 0.404 67 R C -2.369 173.285 176.300 -1.078 0.000 1.291 67 R CA -0.097 55.663 56.100 -0.566 0.000 1.082 67 R CB -0.715 29.307 30.300 -0.464 0.000 3.235 67 R HN 0.247 nan 8.270 nan 0.000 0.491 68 P HA -0.197 nan 4.420 nan 0.000 0.208 68 P C 0.549 177.654 177.300 -0.324 0.000 1.189 68 P CA 1.132 64.018 63.100 -0.357 0.000 0.931 68 P CB 0.158 31.772 31.700 -0.145 0.000 0.783 69 D N -2.554 117.771 120.400 -0.125 0.000 2.350 69 D HA 0.109 4.749 4.640 -0.000 0.000 0.213 69 D C -0.031 176.559 176.300 0.483 0.000 1.031 69 D CA 0.089 54.217 54.000 0.214 0.000 0.861 69 D CB -0.036 40.745 40.800 -0.032 0.000 0.926 69 D HN 0.148 nan 8.370 nan 0.000 0.520 70 F N 0.638 120.617 119.950 0.047 0.000 3.067 70 F HA -0.237 4.290 4.527 -0.000 0.000 0.279 70 F C 0.644 176.459 175.800 0.025 0.000 0.945 70 F CA 0.175 58.200 58.000 0.042 0.000 0.948 70 F CB -2.538 36.497 39.000 0.059 0.000 0.898 70 F HN -0.159 nan 8.300 nan 0.000 0.746 71 T N -0.795 113.834 114.554 0.124 0.000 2.867 71 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 71 T C -1.178 173.545 174.700 0.039 0.000 1.000 71 T CA -1.671 60.474 62.100 0.074 0.000 1.042 71 T CB 1.925 70.809 68.868 0.028 0.000 0.973 71 T HN -0.120 nan 8.240 nan 0.000 0.465 72 P HA 0.095 nan 4.420 nan 0.000 0.212 72 P C 1.577 178.883 177.300 0.009 0.000 1.171 72 P CA 0.198 63.311 63.100 0.022 0.000 0.892 72 P CB 0.117 31.833 31.700 0.026 0.000 0.769 73 N N -0.362 118.344 118.700 0.009 0.000 2.035 73 N HA -0.183 4.557 4.740 -0.000 0.000 0.161 73 N C 0.602 176.111 175.510 -0.001 0.000 0.770 73 N CA 1.449 54.501 53.050 0.004 0.000 0.860 73 N CB -0.827 37.661 38.487 0.002 0.000 0.952 73 N HN 0.146 nan 8.380 nan 0.000 1.060 74 M N 0.595 120.190 119.600 -0.007 0.000 2.528 74 M HA 0.400 4.880 4.480 -0.000 0.000 0.321 74 M C 0.316 176.600 176.300 -0.027 0.000 1.153 74 M CA -0.945 54.347 55.300 -0.014 0.000 0.951 74 M CB 1.719 34.311 32.600 -0.013 0.000 1.705 74 M HN 0.175 nan 8.290 nan 0.000 0.451 75 I N 0.321 120.868 120.570 -0.039 0.000 3.112 75 I HA 0.024 4.194 4.170 -0.000 0.000 0.284 75 I C 0.320 176.390 176.117 -0.078 0.000 1.227 75 I CA 0.173 61.434 61.300 -0.065 0.000 1.369 75 I CB 0.493 38.438 38.000 -0.093 0.000 1.376 75 I HN 0.610 nan 8.210 nan 0.000 0.608 76 Q N 2.591 122.331 119.800 -0.100 0.000 1.988 76 Q HA 0.189 4.529 4.340 -0.000 0.000 0.202 76 Q C 0.550 176.472 176.000 -0.131 0.000 0.760 76 Q CA 0.230 55.974 55.803 -0.099 0.000 0.940 76 Q CB 1.132 29.815 28.738 -0.092 0.000 1.214 76 Q HN 0.981 nan 8.270 nan 0.000 0.432 77 G N 3.066 111.772 108.800 -0.156 0.000 2.209 77 G HA2 0.011 3.971 3.960 -0.000 0.000 0.271 77 G HA3 0.011 3.971 3.960 -0.000 0.000 0.271 77 G C 0.101 174.857 174.900 -0.241 0.000 1.111 77 G CA -0.009 44.982 45.100 -0.180 0.000 1.092 77 G HN 0.020 nan 8.290 nan 0.000 0.416 78 D N 1.564 121.858 120.400 -0.177 0.000 2.567 78 D HA -0.122 4.518 4.640 -0.000 0.000 0.228 78 D C 0.526 176.652 176.300 -0.290 0.000 1.185 78 D CA 0.837 54.749 54.000 -0.147 0.000 0.874 78 D CB 0.514 41.268 40.800 -0.076 0.000 1.219 78 D HN 0.208 nan 8.370 nan 0.000 0.494 79 F N -0.069 119.618 119.950 -0.439 0.000 2.506 79 F HA 0.126 4.653 4.527 -0.000 0.000 0.351 79 F C 0.813 176.249 175.800 -0.607 0.000 1.136 79 F CA -0.175 57.409 58.000 -0.693 0.000 1.298 79 F CB 0.598 38.682 39.000 -1.527 0.000 1.145 79 F HN -0.072 nan 8.300 nan 0.000 0.593 80 V N 3.999 123.722 119.914 -0.319 0.000 2.447 80 V HA 0.378 4.498 4.120 -0.000 0.000 0.292 80 V C -0.454 175.543 176.094 -0.162 0.000 1.021 80 V CA -0.814 61.347 62.300 -0.231 0.000 0.850 80 V CB 1.342 33.059 31.823 -0.177 0.000 1.005 80 V HN 0.496 nan 8.190 nan 0.000 0.426 81 V N 5.039 124.876 119.914 -0.129 0.000 2.716 81 V HA 0.596 4.716 4.120 -0.000 0.000 0.304 81 V C -0.181 175.884 176.094 -0.049 0.000 1.053 81 V CA -0.548 61.723 62.300 -0.048 0.000 0.984 81 V CB 2.142 33.944 31.823 -0.035 0.000 1.021 81 V HN 0.650 nan 8.190 nan 0.000 0.467 82 V N 4.923 124.829 119.914 -0.014 0.000 2.447 82 V HA 0.486 4.606 4.120 -0.000 0.000 0.292 82 V C -0.082 176.004 176.094 -0.013 0.000 1.021 82 V CA -0.475 61.817 62.300 -0.013 0.000 0.850 82 V CB 1.007 32.834 31.823 0.008 0.000 1.005 82 V HN 0.789 nan 8.190 nan 0.000 0.426 83 I N 1.256 121.785 120.570 -0.069 0.000 3.244 83 I HA 0.615 4.785 4.170 -0.000 0.000 0.314 83 I C 1.249 177.350 176.117 -0.027 0.000 1.043 83 I CA -0.341 60.907 61.300 -0.087 0.000 1.099 83 I CB 0.415 38.301 38.000 -0.189 0.000 1.449 83 I HN 0.619 nan 8.210 nan 0.000 0.625 84 N N 1.459 120.147 118.700 -0.020 0.000 2.057 84 N HA -0.465 4.275 4.740 -0.000 0.000 0.158 84 N C 1.306 176.821 175.510 0.008 0.000 0.489 84 N CA 3.167 56.216 53.050 -0.002 0.000 1.377 84 N CB -1.467 37.016 38.487 -0.007 0.000 1.348 84 N HN 1.489 nan 8.380 nan 0.000 0.413 85 A N -0.811 122.010 122.820 0.002 0.000 4.411 85 A HA -0.296 4.024 4.320 -0.000 0.000 0.252 85 A C 1.795 179.378 177.584 -0.002 0.000 0.659 85 A CA 3.617 55.654 52.037 0.001 0.000 1.147 85 A CB -2.188 16.816 19.000 0.006 0.000 1.142 85 A HN 1.722 nan 8.150 nan 0.000 0.682 86 A N -1.339 121.481 122.820 0.001 0.000 2.067 86 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 86 A C 1.437 179.019 177.584 -0.003 0.000 1.156 86 A CA 1.538 53.573 52.037 -0.003 0.000 0.683 86 A CB -0.211 18.789 19.000 0.001 0.000 0.808 86 A HN 0.846 nan 8.150 nan 0.000 0.455 87 Q N -0.128 119.672 119.800 -0.001 0.000 2.302 87 Q HA 0.364 4.704 4.340 -0.000 0.000 0.332 87 Q C 0.279 176.279 176.000 0.000 0.000 0.913 87 Q CA -0.387 55.416 55.803 -0.000 0.000 1.098 87 Q CB 0.556 29.295 28.738 0.001 0.000 1.236 87 Q HN 0.337 nan 8.270 nan 0.000 0.436 88 V N 0.671 120.584 119.914 -0.001 0.000 4.164 88 V HA 0.461 4.581 4.120 -0.000 0.000 0.262 88 V C -0.331 175.764 176.094 0.002 0.000 0.858 88 V CA 0.539 62.839 62.300 -0.000 0.000 0.792 88 V CB 1.074 32.896 31.823 -0.002 0.000 1.143 88 V HN 0.443 nan 8.190 nan 0.000 0.368 89 A N 0.557 123.379 122.820 0.004 0.000 2.480 89 A HA 0.691 5.011 4.320 -0.000 0.000 0.289 89 A C -1.562 176.027 177.584 0.008 0.000 1.044 89 A CA -0.439 51.602 52.037 0.006 0.000 0.761 89 A CB 1.021 20.025 19.000 0.006 0.000 1.289 89 A HN 0.530 nan 8.150 nan 0.000 0.401 90 L N 0.782 122.010 121.223 0.009 0.000 2.260 90 L HA 0.800 5.140 4.340 -0.000 0.000 0.265 90 L C 1.282 178.159 176.870 0.012 0.000 1.015 90 L CA -0.211 54.636 54.840 0.012 0.000 0.826 90 L CB 1.619 43.686 42.059 0.015 0.000 1.373 90 L HN 0.811 nan 8.230 nan 0.000 0.450 91 T N -1.276 113.286 114.554 0.013 0.000 2.759 91 T HA 0.169 4.519 4.350 -0.000 0.000 0.181 91 T C 1.106 175.813 174.700 0.012 0.000 0.682 91 T CA 0.361 62.468 62.100 0.012 0.000 2.176 91 T CB -0.699 68.176 68.868 0.013 0.000 2.720 91 T HN 0.676 nan 8.240 nan 0.000 0.380 92 G N 0.808 109.616 108.800 0.012 0.000 2.985 92 G HA2 0.234 4.194 3.960 -0.000 0.000 0.209 92 G HA3 0.234 4.194 3.960 -0.000 0.000 0.209 92 G C -0.186 174.723 174.900 0.014 0.000 1.165 92 G CA -0.013 45.094 45.100 0.012 0.000 0.776 92 G HN 0.324 nan 8.290 nan 0.000 0.541 93 K N -0.129 120.281 120.400 0.016 0.000 2.578 93 K HA 0.532 4.852 4.320 -0.000 0.000 0.250 93 K C -0.022 176.591 176.600 0.022 0.000 0.955 93 K CA -0.495 55.804 56.287 0.020 0.000 0.825 93 K CB 2.294 34.808 32.500 0.023 0.000 1.151 93 K HN 0.018 nan 8.250 nan 0.000 0.432 94 K N 2.545 122.957 120.400 0.021 0.000 2.618 94 K HA 0.270 4.590 4.320 -0.000 0.000 0.205 94 K C -0.144 176.470 176.600 0.022 0.000 1.445 94 K CA 0.236 56.535 56.287 0.021 0.000 1.034 94 K CB 0.613 33.123 32.500 0.015 0.000 1.209 94 K HN 0.541 nan 8.250 nan 0.000 0.627 95 L N -0.205 121.031 121.223 0.022 0.000 2.806 95 L HA 0.307 4.647 4.340 -0.000 0.000 0.242 95 L C 0.406 177.290 176.870 0.023 0.000 1.068 95 L CA -0.129 54.724 54.840 0.021 0.000 0.923 95 L CB 0.738 42.806 42.059 0.015 0.000 1.364 95 L HN 0.136 nan 8.230 nan 0.000 0.511 96 D N -0.756 119.658 120.400 0.023 0.000 2.467 96 D HA 0.136 4.776 4.640 -0.000 0.000 0.245 96 D C -0.123 176.194 176.300 0.029 0.000 1.038 96 D CA 0.220 54.234 54.000 0.024 0.000 1.038 96 D CB 2.550 43.361 40.800 0.019 0.000 1.278 96 D HN 0.098 nan 8.370 nan 0.000 0.564 97 D N 0.234 120.651 120.400 0.029 0.000 4.539 97 D HA -0.307 4.333 4.640 -0.000 0.000 0.229 97 D C -0.209 176.117 176.300 0.044 0.000 0.808 97 D CA 2.163 56.182 54.000 0.032 0.000 1.904 97 D CB -0.791 40.026 40.800 0.028 0.000 1.096 97 D HN 0.244 nan 8.370 nan 0.000 0.404 98 K N 0.229 120.657 120.400 0.047 0.000 2.036 98 K HA 0.213 4.533 4.320 -0.000 0.000 0.246 98 K C -1.101 175.549 176.600 0.083 0.000 1.148 98 K CA 0.361 56.686 56.287 0.064 0.000 1.200 98 K CB -0.248 32.285 32.500 0.056 0.000 0.964 98 K HN 0.191 nan 8.250 nan 0.000 0.364 99 V N 6.101 126.071 119.914 0.093 0.000 2.266 99 V HA 0.080 4.200 4.120 -0.000 0.000 0.271 99 V C -0.651 175.533 176.094 0.149 0.000 1.032 99 V CA -1.128 61.236 62.300 0.107 0.000 0.806 99 V CB -0.063 31.804 31.823 0.074 0.000 1.052 99 V HN 0.498 nan 8.190 nan 0.000 0.449 100 Y N 3.661 123.998 120.300 0.061 0.000 2.754 100 Y HA 0.193 4.743 4.550 -0.000 0.000 0.349 100 Y C 0.850 176.810 175.900 0.100 0.000 1.179 100 Y CA 0.576 58.721 58.100 0.076 0.000 1.538 100 Y CB 0.323 38.830 38.460 0.078 0.000 1.200 100 Y HN 0.554 nan 8.280 nan 0.000 0.522 101 T N 8.401 122.828 114.554 -0.211 0.000 2.869 101 T HA 0.478 4.828 4.350 -0.000 0.000 0.295 101 T C -0.635 173.899 174.700 -0.277 0.000 0.987 101 T CA -0.611 61.438 62.100 -0.085 0.000 1.109 101 T CB 0.068 68.996 68.868 0.099 0.000 0.932 101 T HN 0.677 nan 8.240 nan 0.000 0.518 102 R N 3.374 123.836 120.500 -0.062 0.000 2.713 102 R HA 0.261 4.601 4.340 -0.000 0.000 0.282 102 R C -1.775 174.570 176.300 0.075 0.000 1.472 102 R CA -0.759 55.290 56.100 -0.084 0.000 1.060 102 R CB 0.636 30.787 30.300 -0.249 0.000 1.237 102 R HN 0.451 nan 8.270 nan 0.000 0.484 103 Y N 2.170 122.388 120.300 -0.136 0.000 2.717 103 Y HA 0.136 4.686 4.550 -0.000 0.000 0.329 103 Y C 1.622 177.473 175.900 -0.081 0.000 1.017 103 Y CA -0.984 57.054 58.100 -0.103 0.000 1.275 103 Y CB 0.792 39.195 38.460 -0.096 0.000 1.109 103 Y HN 0.647 nan 8.280 nan 0.000 0.511 104 T N -0.131 114.435 114.554 0.019 0.000 3.326 104 T HA 0.074 4.424 4.350 -0.000 0.000 0.444 104 T C 1.308 176.016 174.700 0.013 0.000 1.077 104 T CA 0.122 62.223 62.100 0.001 0.000 1.154 104 T CB -0.193 68.656 68.868 -0.033 0.000 1.282 104 T HN 0.717 nan 8.240 nan 0.000 0.501 105 G N -0.842 107.963 108.800 0.009 0.000 2.597 105 G HA2 0.169 4.129 3.960 -0.000 0.000 0.283 105 G HA3 0.169 4.129 3.960 -0.000 0.000 0.283 105 G C -0.261 174.671 174.900 0.054 0.000 1.319 105 G CA -0.091 45.034 45.100 0.042 0.000 1.054 105 G HN 1.069 nan 8.290 nan 0.000 0.583 106 Y N -0.139 120.169 120.300 0.012 0.000 2.731 106 Y HA -0.135 4.415 4.550 -0.000 0.000 0.398 106 Y C 1.418 177.330 175.900 0.020 0.000 1.238 106 Y CA 0.292 58.400 58.100 0.014 0.000 1.639 106 Y CB -0.347 38.117 38.460 0.008 0.000 1.116 106 Y HN 0.403 nan 8.280 nan 0.000 0.504 107 Q N 4.981 124.601 119.800 -0.300 0.000 2.263 107 Q HA 0.064 4.404 4.340 -0.000 0.000 0.175 107 Q C 1.842 177.337 176.000 -0.843 0.000 0.826 107 Q CA 0.835 56.402 55.803 -0.393 0.000 1.045 107 Q CB -0.672 28.033 28.738 -0.055 0.000 1.140 107 Q HN 0.892 nan 8.270 nan 0.000 0.461 108 G N -0.443 107.239 108.800 -1.863 0.000 2.657 108 G HA2 0.019 3.979 3.960 -0.000 0.000 0.210 108 G HA3 0.019 3.979 3.960 -0.000 0.000 0.210 108 G C 0.820 175.445 174.900 -0.459 0.000 1.145 108 G CA 0.548 44.816 45.100 -1.388 0.000 0.776 108 G HN 0.577 nan 8.290 nan 0.000 0.540 109 G N -0.721 107.851 108.800 -0.380 0.000 3.216 109 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.221 109 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.221 109 G C 0.301 175.072 174.900 -0.215 0.000 0.949 109 G CA -0.478 44.499 45.100 -0.206 0.000 0.952 109 G HN 0.326 nan 8.290 nan 0.000 0.657 110 L N 1.814 122.890 121.223 -0.245 0.000 2.437 110 L HA 0.322 4.662 4.340 -0.000 0.000 0.243 110 L C 0.616 177.284 176.870 -0.336 0.000 1.346 110 L CA 0.005 54.709 54.840 -0.226 0.000 1.233 110 L CB -0.503 41.455 42.059 -0.169 0.000 1.436 110 L HN 0.375 nan 8.230 nan 0.000 0.416 111 K N -0.438 119.653 120.400 -0.516 0.000 2.484 111 K HA 0.422 4.742 4.320 -0.000 0.000 0.226 111 K C -0.554 175.472 176.600 -0.955 0.000 1.031 111 K CA -0.413 55.131 56.287 -1.238 0.000 1.026 111 K CB 0.855 33.010 32.500 -0.575 0.000 1.412 111 K HN -0.040 nan 8.250 nan 0.000 0.492 112 T N 3.008 117.022 114.554 -0.900 0.000 2.767 112 T HA 0.247 4.597 4.350 -0.000 0.000 0.288 112 T C -0.969 173.520 174.700 -0.352 0.000 0.963 112 T CA -0.582 61.255 62.100 -0.438 0.000 1.019 112 T CB 0.927 69.641 68.868 -0.256 0.000 0.923 112 T HN 0.596 nan 8.240 nan 0.000 0.468 113 E N 1.271 121.359 120.200 -0.186 0.000 2.281 113 E HA 0.490 4.840 4.350 -0.000 0.000 0.266 113 E C -0.344 176.256 176.600 -0.001 0.000 0.893 113 E CA -1.008 55.354 56.400 -0.064 0.000 0.798 113 E CB 0.711 30.411 29.700 -0.000 0.000 1.245 113 E HN 0.557 nan 8.360 nan 0.000 0.410 114 T N -0.744 113.848 114.554 0.063 0.000 2.948 114 T HA 0.867 5.217 4.350 -0.000 0.000 0.285 114 T C 0.085 174.855 174.700 0.117 0.000 1.019 114 T CA -1.026 61.136 62.100 0.103 0.000 1.013 114 T CB 1.629 70.594 68.868 0.163 0.000 1.117 114 T HN 0.570 nan 8.240 nan 0.000 0.533 115 A N 0.737 123.610 122.820 0.088 0.000 2.301 115 A HA 0.597 4.917 4.320 -0.000 0.000 0.312 115 A C 1.285 178.913 177.584 0.073 0.000 1.182 115 A CA -0.812 51.269 52.037 0.073 0.000 0.826 115 A CB 0.806 19.834 19.000 0.046 0.000 1.134 115 A HN 0.835 nan 8.150 nan 0.000 0.501 116 R N 0.769 121.310 120.500 0.068 0.000 2.139 116 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 116 R C 1.770 178.087 176.300 0.028 0.000 1.145 116 R CA 2.293 58.422 56.100 0.047 0.000 0.976 116 R CB -0.283 30.040 30.300 0.038 0.000 0.866 116 R HN 0.939 nan 8.270 nan 0.000 0.449 117 E N -0.872 119.344 120.200 0.026 0.000 2.204 117 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 117 E C 1.537 178.146 176.600 0.014 0.000 0.989 117 E CA 0.899 57.308 56.400 0.015 0.000 0.824 117 E CB -0.073 29.635 29.700 0.013 0.000 0.756 117 E HN 0.398 nan 8.360 nan 0.000 0.477 118 A N 0.819 123.655 122.820 0.027 0.000 2.125 118 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 118 A C 1.513 179.113 177.584 0.028 0.000 1.156 118 A CA 0.553 52.608 52.037 0.030 0.000 0.671 118 A CB -0.412 18.617 19.000 0.048 0.000 0.794 118 A HN 0.287 nan 8.150 nan 0.000 0.459 119 L N 0.601 121.838 121.223 0.023 0.000 2.919 119 L HA 0.113 4.453 4.340 -0.000 0.000 0.242 119 L C 0.847 177.707 176.870 -0.018 0.000 1.366 119 L CA -0.185 54.660 54.840 0.008 0.000 1.212 119 L CB -0.299 41.754 42.059 -0.010 0.000 1.604 119 L HN 0.183 nan 8.230 nan 0.000 0.433 120 S N -0.945 114.738 115.700 -0.029 0.000 2.524 120 S HA 0.079 4.549 4.470 -0.000 0.000 0.215 120 S C 1.689 176.224 174.600 -0.108 0.000 0.986 120 S CA -0.138 58.031 58.200 -0.052 0.000 0.911 120 S CB 0.404 63.582 63.200 -0.036 0.000 0.805 120 S HN 0.475 nan 8.310 nan 0.000 0.501 121 K N 0.965 121.299 120.400 -0.110 0.000 2.044 121 K HA 0.071 4.391 4.320 -0.000 0.000 0.204 121 K C 0.032 176.289 176.600 -0.571 0.000 1.049 121 K CA 0.887 57.040 56.287 -0.224 0.000 0.945 121 K CB 0.035 32.514 32.500 -0.036 0.000 0.724 121 K HN 0.294 nan 8.250 nan 0.000 0.440 122 H N -0.921 118.131 119.070 -0.031 0.000 2.895 122 H HA 0.149 4.705 4.556 -0.000 0.000 0.282 122 H C -2.377 172.901 175.328 -0.083 0.000 1.338 122 H CA -1.460 54.554 56.048 -0.056 0.000 1.595 122 H CB 1.753 31.479 29.762 -0.061 0.000 1.771 122 H HN -0.034 nan 8.280 nan 0.000 0.573 123 P HA -0.083 nan 4.420 nan 0.000 0.220 123 P C 1.182 178.452 177.300 -0.049 0.000 1.152 123 P CA 0.942 64.024 63.100 -0.031 0.000 0.812 123 P CB 0.631 32.315 31.700 -0.027 0.000 0.792 124 E N -0.490 119.690 120.200 -0.033 0.000 2.233 124 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 124 E C 1.922 178.426 176.600 -0.159 0.000 1.004 124 E CA 1.072 57.433 56.400 -0.065 0.000 0.819 124 E CB -0.379 29.288 29.700 -0.055 0.000 0.738 124 E HN 0.147 nan 8.360 nan 0.000 0.478 125 R N 0.081 120.439 120.500 -0.235 0.000 2.127 125 R HA 0.032 4.372 4.340 -0.000 0.000 0.217 125 R C 2.322 178.415 176.300 -0.346 0.000 1.074 125 R CA 0.564 56.357 56.100 -0.512 0.000 0.991 125 R CB -1.000 28.973 30.300 -0.545 0.000 0.895 125 R HN 0.149 nan 8.270 nan 0.000 0.450 126 V N 1.887 121.671 119.914 -0.217 0.000 2.222 126 V HA -0.320 3.800 4.120 -0.000 0.000 0.252 126 V C 2.272 178.316 176.094 -0.084 0.000 1.060 126 V CA 2.153 64.358 62.300 -0.157 0.000 1.027 126 V CB -0.619 31.151 31.823 -0.087 0.000 0.644 126 V HN 0.046 nan 8.190 nan 0.000 0.448 127 I N -0.089 120.450 120.570 -0.052 0.000 2.086 127 I HA -0.215 3.955 4.170 -0.000 0.000 0.233 127 I C 2.539 178.683 176.117 0.045 0.000 1.060 127 I CA 2.006 63.305 61.300 -0.001 0.000 1.326 127 I CB -0.886 37.112 38.000 -0.003 0.000 1.067 127 I HN 0.418 nan 8.210 nan 0.000 0.398 128 E N 0.697 120.915 120.200 0.030 0.000 2.170 128 E HA -0.324 4.026 4.350 -0.000 0.000 0.229 128 E C 0.848 177.643 176.600 0.324 0.000 1.074 128 E CA 2.042 58.544 56.400 0.168 0.000 0.930 128 E CB -0.371 29.351 29.700 0.036 0.000 0.806 128 E HN 0.651 nan 8.360 nan 0.000 0.478 129 H N -1.204 117.894 119.070 0.047 0.000 2.799 129 H HA 0.390 4.946 4.556 -0.000 0.000 0.225 129 H C 0.226 175.567 175.328 0.022 0.000 1.904 129 H CA -0.313 55.751 56.048 0.027 0.000 1.344 129 H CB 0.529 30.252 29.762 -0.064 0.000 1.744 129 H HN 0.311 nan 8.280 nan 0.000 0.542 130 A N 0.665 123.601 122.820 0.193 0.000 1.838 130 A HA -0.025 4.295 4.320 -0.000 0.000 0.193 130 A C 1.704 179.373 177.584 0.142 0.000 1.607 130 A CA 0.004 52.118 52.037 0.129 0.000 1.618 130 A CB -0.325 18.723 19.000 0.080 0.000 1.539 130 A HN 0.261 nan 8.150 nan 0.000 0.618 131 V N 0.646 120.655 119.914 0.159 0.000 2.332 131 V HA -0.204 3.915 4.120 -0.000 0.000 0.248 131 V C 2.162 178.401 176.094 0.242 0.000 1.055 131 V CA 2.270 64.667 62.300 0.161 0.000 1.038 131 V CB -0.959 30.952 31.823 0.147 0.000 0.651 131 V HN 0.551 nan 8.190 nan 0.000 0.450 132 F N 2.017 122.009 119.950 0.070 0.000 2.481 132 F HA -0.096 4.431 4.527 -0.000 0.000 0.297 132 F C 1.913 177.697 175.800 -0.027 0.000 1.095 132 F CA 0.958 58.941 58.000 -0.029 0.000 1.465 132 F CB -0.980 37.850 39.000 -0.283 0.000 1.098 132 F HN 0.177 nan 8.300 nan 0.000 0.585 133 G N -0.923 107.960 108.800 0.139 0.000 2.545 133 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.212 133 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.212 133 G C 1.387 176.306 174.900 0.032 0.000 1.144 133 G CA -0.074 45.046 45.100 0.034 0.000 0.813 133 G HN 0.313 nan 8.290 nan 0.000 0.531 134 M N 1.004 120.644 119.600 0.067 0.000 2.608 134 M HA 0.391 4.871 4.480 -0.000 0.000 0.224 134 M C -0.454 175.880 176.300 0.056 0.000 1.204 134 M CA 0.346 55.675 55.300 0.049 0.000 0.984 134 M CB 0.059 32.688 32.600 0.048 0.000 1.691 134 M HN -0.021 nan 8.290 nan 0.000 0.469 135 L N -0.555 120.710 121.223 0.071 0.000 2.323 135 L HA 0.612 4.952 4.340 -0.000 0.000 0.265 135 L C -2.172 174.715 176.870 0.028 0.000 1.012 135 L CA -2.244 52.645 54.840 0.082 0.000 0.820 135 L CB 1.372 43.549 42.059 0.196 0.000 1.334 135 L HN -0.108 nan 8.230 nan 0.000 0.427 136 P HA -0.055 nan 4.420 nan 0.000 0.269 136 P C -0.345 176.929 177.300 -0.044 0.000 1.205 136 P CA 0.090 63.186 63.100 -0.006 0.000 0.780 136 P CB 0.585 32.290 31.700 0.007 0.000 0.858 137 K N 0.568 120.929 120.400 -0.065 0.000 2.358 137 K HA 0.188 4.508 4.320 -0.000 0.000 0.200 137 K C 0.892 177.442 176.600 -0.083 0.000 1.030 137 K CA -0.092 56.128 56.287 -0.112 0.000 1.097 137 K CB 0.069 32.501 32.500 -0.112 0.000 0.862 137 K HN 0.620 nan 8.250 nan 0.000 0.534 138 G N 0.237 109.011 108.800 -0.044 0.000 2.535 138 G HA2 0.065 4.025 3.960 -0.000 0.000 0.282 138 G HA3 0.065 4.025 3.960 -0.000 0.000 0.282 138 G C 0.335 175.228 174.900 -0.012 0.000 1.350 138 G CA -0.479 44.605 45.100 -0.027 0.000 1.039 138 G HN 0.160 nan 8.290 nan 0.000 0.509 139 R N -0.983 119.517 120.500 -0.001 0.000 2.083 139 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 139 R C 2.632 178.950 176.300 0.031 0.000 1.137 139 R CA 1.827 57.935 56.100 0.014 0.000 0.951 139 R CB -0.375 29.932 30.300 0.012 0.000 0.851 139 R HN 0.686 nan 8.270 nan 0.000 0.434 140 Q N 0.232 120.046 119.800 0.024 0.000 2.096 140 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 140 Q C 1.943 177.975 176.000 0.055 0.000 0.982 140 Q CA 1.760 57.580 55.803 0.029 0.000 0.850 140 Q CB -0.332 28.414 28.738 0.014 0.000 0.901 140 Q HN 0.434 nan 8.270 nan 0.000 0.422 141 G N 1.024 109.856 108.800 0.054 0.000 2.863 141 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.217 141 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.217 141 G C 1.085 176.125 174.900 0.233 0.000 1.315 141 G CA 1.476 46.635 45.100 0.098 0.000 0.796 141 G HN 0.448 nan 8.290 nan 0.000 0.669 142 R N 0.591 121.236 120.500 0.242 0.000 2.227 142 R HA -0.300 4.040 4.340 -0.000 0.000 0.246 142 R C 2.860 179.368 176.300 0.346 0.000 1.119 142 R CA 1.930 58.316 56.100 0.476 0.000 0.930 142 R CB -1.197 29.252 30.300 0.248 0.000 0.912 142 R HN 0.399 nan 8.270 nan 0.000 0.435 143 A N 0.784 123.708 122.820 0.173 0.000 2.204 143 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 143 A C 2.093 179.699 177.584 0.037 0.000 1.165 143 A CA 1.730 53.820 52.037 0.088 0.000 0.671 143 A CB -0.566 18.467 19.000 0.055 0.000 0.792 143 A HN 0.340 nan 8.150 nan 0.000 0.473 144 M N -2.815 116.826 119.600 0.069 0.000 2.334 144 M HA -0.041 4.439 4.480 -0.000 0.000 0.266 144 M C 2.031 178.285 176.300 -0.077 0.000 1.082 144 M CA 1.244 56.534 55.300 -0.016 0.000 1.141 144 M CB -0.273 32.351 32.600 0.039 0.000 1.380 144 M HN 0.592 nan 8.290 nan 0.000 0.440 145 H N 0.523 119.454 119.070 -0.232 0.000 2.489 145 H HA -0.080 4.476 4.556 -0.000 0.000 0.293 145 H C 1.728 176.896 175.328 -0.266 0.000 1.066 145 H CA 1.755 57.513 56.048 -0.482 0.000 1.305 145 H CB -0.138 28.899 29.762 -1.208 0.000 1.386 145 H HN 0.223 nan 8.280 nan 0.000 0.551 146 T N 0.070 114.558 114.554 -0.110 0.000 2.653 146 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 146 T C 1.958 176.631 174.700 -0.044 0.000 1.035 146 T CA 1.818 63.892 62.100 -0.043 0.000 1.154 146 T CB -0.093 68.788 68.868 0.021 0.000 0.862 146 T HN 0.458 nan 8.240 nan 0.000 0.441 147 R N 0.230 120.623 120.500 -0.179 0.000 2.189 147 R HA 0.123 4.463 4.340 -0.000 0.000 0.218 147 R C 0.482 176.651 176.300 -0.218 0.000 1.074 147 R CA 0.115 56.039 56.100 -0.292 0.000 0.991 147 R CB -0.318 29.482 30.300 -0.833 0.000 0.883 147 R HN 0.238 nan 8.270 nan 0.000 0.457 148 L N 2.347 123.381 121.223 -0.315 0.000 2.342 148 L HA 0.149 4.489 4.340 -0.000 0.000 0.285 148 L C -0.789 175.902 176.870 -0.299 0.000 1.095 148 L CA 0.314 54.943 54.840 -0.352 0.000 0.843 148 L CB 0.363 42.091 42.059 -0.553 0.000 1.201 148 L HN -0.152 nan 8.230 nan 0.000 0.445 149 K N 4.715 125.054 120.400 -0.103 0.000 2.323 149 K HA 0.669 4.989 4.320 -0.000 0.000 0.259 149 K C -1.246 175.440 176.600 0.144 0.000 0.947 149 K CA -0.806 55.513 56.287 0.053 0.000 0.819 149 K CB 2.394 35.042 32.500 0.246 0.000 1.109 149 K HN 0.386 nan 8.250 nan 0.000 0.429 150 V N 2.979 122.973 119.914 0.134 0.000 2.864 150 V HA 0.506 4.626 4.120 -0.000 0.000 0.314 150 V C -1.338 174.936 176.094 0.300 0.000 1.073 150 V CA -0.896 61.521 62.300 0.195 0.000 0.956 150 V CB 1.419 33.258 31.823 0.027 0.000 1.023 150 V HN 0.584 nan 8.190 nan 0.000 0.435 151 Y N 0.467 120.742 120.300 -0.042 0.000 2.401 151 Y HA 0.590 5.140 4.550 -0.000 0.000 0.330 151 Y C 0.522 176.402 175.900 -0.033 0.000 1.071 151 Y CA -0.827 57.254 58.100 -0.031 0.000 1.049 151 Y CB 2.009 40.446 38.460 -0.038 0.000 1.239 151 Y HN 0.639 nan 8.280 nan 0.000 0.437 152 A N 1.733 124.614 122.820 0.102 0.000 2.261 152 A HA 0.401 4.721 4.320 -0.000 0.000 0.208 152 A C 1.210 178.830 177.584 0.060 0.000 1.223 152 A CA 0.955 53.025 52.037 0.056 0.000 0.833 152 A CB -0.777 18.237 19.000 0.024 0.000 0.830 152 A HN 0.873 nan 8.150 nan 0.000 0.483 153 G N -0.614 108.242 108.800 0.094 0.000 2.945 153 G HA2 0.535 4.495 3.960 -0.000 0.000 0.156 153 G HA3 0.535 4.495 3.960 -0.000 0.000 0.156 153 G C 0.229 175.128 174.900 -0.003 0.000 1.375 153 G CA 0.467 45.612 45.100 0.074 0.000 1.039 153 G HN 0.388 nan 8.290 nan 0.000 0.586 154 E N -2.627 117.547 120.200 -0.043 0.000 3.750 154 E HA 0.163 4.513 4.350 -0.000 0.000 0.201 154 E C 1.632 178.122 176.600 -0.185 0.000 1.214 154 E CA 0.280 56.606 56.400 -0.123 0.000 0.812 154 E CB -0.550 29.108 29.700 -0.070 0.000 3.152 154 E HN 0.284 nan 8.360 nan 0.000 0.575 155 T N -0.466 113.997 114.554 -0.152 0.000 2.833 155 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 155 T C 1.138 175.769 174.700 -0.115 0.000 1.054 155 T CA 1.703 63.741 62.100 -0.104 0.000 1.135 155 T CB -0.450 68.299 68.868 -0.199 0.000 0.869 155 T HN 0.261 nan 8.240 nan 0.000 0.466 156 H N 0.558 119.645 119.070 0.030 0.000 2.395 156 H HA 0.108 4.664 4.556 -0.000 0.000 0.299 156 H C -0.385 174.972 175.328 0.050 0.000 1.070 156 H CA 1.001 57.075 56.048 0.044 0.000 1.356 156 H CB -1.593 28.195 29.762 0.044 0.000 1.401 156 H HN 0.437 nan 8.280 nan 0.000 0.524 157 P HA -0.108 nan 4.420 nan 0.000 0.217 157 P C 1.377 178.536 177.300 -0.234 0.000 1.150 157 P CA 1.143 64.221 63.100 -0.038 0.000 0.832 157 P CB -0.030 31.546 31.700 -0.206 0.000 0.787 158 H N -1.431 117.581 119.070 -0.097 0.000 2.561 158 H HA 0.085 4.641 4.556 -0.000 0.000 0.278 158 H C 1.681 176.978 175.328 -0.052 0.000 1.014 158 H CA 0.888 56.877 56.048 -0.098 0.000 1.211 158 H CB -0.454 29.263 29.762 -0.074 0.000 1.365 158 H HN 0.131 nan 8.280 nan 0.000 0.594 159 S N 0.024 115.782 115.700 0.097 0.000 2.436 159 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 159 S C 1.993 176.633 174.600 0.068 0.000 1.014 159 S CA 0.532 58.780 58.200 0.081 0.000 0.950 159 S CB 0.229 63.489 63.200 0.099 0.000 0.784 159 S HN 0.472 nan 8.310 nan 0.000 0.504 160 A N 0.779 123.657 122.820 0.095 0.000 2.411 160 A HA 0.295 4.615 4.320 -0.000 0.000 0.251 160 A C 0.320 177.934 177.584 0.051 0.000 1.317 160 A CA -0.169 51.950 52.037 0.138 0.000 0.904 160 A CB -0.046 19.207 19.000 0.422 0.000 0.993 160 A HN 0.418 nan 8.150 nan 0.000 0.504 161 Q N -0.232 119.562 119.800 -0.010 0.000 3.064 161 Q HA 0.240 4.580 4.340 -0.000 0.000 0.258 161 Q C -0.020 175.916 176.000 -0.107 0.000 0.972 161 Q CA -0.137 55.636 55.803 -0.050 0.000 0.761 161 Q CB 1.098 29.857 28.738 0.035 0.000 1.281 161 Q HN 0.392 nan 8.270 nan 0.000 0.455 162 K N 0.409 120.700 120.400 -0.181 0.000 2.426 162 K HA 0.095 4.415 4.320 -0.000 0.000 0.193 162 K C -1.326 175.124 176.600 -0.251 0.000 1.028 162 K CA 0.037 56.219 56.287 -0.175 0.000 1.047 162 K CB 0.021 32.431 32.500 -0.151 0.000 0.821 162 K HN 0.452 nan 8.250 nan 0.000 0.513 163 P HA 0.099 nan 4.420 nan 0.000 0.328 163 P C -0.297 176.849 177.300 -0.257 0.000 1.305 163 P CA -0.450 62.358 63.100 -0.486 0.000 0.745 163 P CB 0.445 31.492 31.700 -1.089 0.000 1.462 164 Q N -0.561 119.169 119.800 -0.117 0.000 2.479 164 Q HA 0.160 4.500 4.340 -0.000 0.000 0.267 164 Q C 0.425 176.526 176.000 0.168 0.000 1.071 164 Q CA 0.345 56.184 55.803 0.060 0.000 0.935 164 Q CB 0.147 28.969 28.738 0.140 0.000 1.295 164 Q HN 0.358 nan 8.270 nan 0.000 0.476 165 V N -1.772 118.218 119.914 0.127 0.000 2.947 165 V HA 0.236 4.356 4.120 -0.000 0.000 0.381 165 V C 0.268 176.418 176.094 0.094 0.000 1.376 165 V CA -0.400 61.986 62.300 0.143 0.000 1.292 165 V CB -0.246 31.618 31.823 0.068 0.000 1.295 165 V HN 0.578 nan 8.190 nan 0.000 0.617 166 L N 1.650 122.928 121.223 0.093 0.000 2.827 166 L HA 0.060 4.400 4.340 -0.000 0.000 0.293 166 L C 0.985 177.880 176.870 0.042 0.000 1.156 166 L CA 0.630 55.504 54.840 0.056 0.000 1.145 166 L CB -0.374 41.718 42.059 0.056 0.000 1.474 166 L HN 0.417 nan 8.230 nan 0.000 0.442 167 K N 2.817 123.239 120.400 0.035 0.000 2.079 167 K HA 0.015 4.335 4.320 -0.000 0.000 0.255 167 K C 0.604 177.216 176.600 0.019 0.000 1.114 167 K CA -0.097 56.209 56.287 0.031 0.000 1.056 167 K CB 0.079 32.598 32.500 0.032 0.000 1.176 167 K HN 0.529 nan 8.250 nan 0.000 0.353 168 T N 1.879 116.439 114.554 0.010 0.000 3.598 168 T HA 0.077 4.427 4.350 -0.000 0.000 0.343 168 T C 0.366 175.065 174.700 -0.001 0.000 1.697 168 T CA -0.961 61.142 62.100 0.005 0.000 1.247 168 T CB 0.007 68.872 68.868 -0.004 0.000 1.210 168 T HN 0.612 nan 8.240 nan 0.000 0.820 169 Q N 1.531 121.334 119.800 0.005 0.000 2.681 169 Q HA 0.064 4.404 4.340 -0.000 0.000 0.286 169 Q C -1.825 174.174 176.000 -0.001 0.000 1.231 169 Q CA -0.693 55.111 55.803 0.003 0.000 1.043 169 Q CB -0.562 28.181 28.738 0.007 0.000 1.336 169 Q HN 0.224 nan 8.270 nan 0.000 0.516 170 P HA -0.119 nan 4.420 nan 0.000 0.209 170 P C -0.241 177.061 177.300 0.003 0.000 1.053 170 P CA 0.854 63.953 63.100 -0.001 0.000 0.855 170 P CB 0.125 31.825 31.700 0.001 0.000 0.566 171 L N 0.000 121.227 121.223 0.006 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 54.846 54.840 0.010 0.000 0.813 171 L CB 0.000 42.065 42.059 0.010 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502