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 1yi2_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 2 D N 1.705 122.110 120.400 0.009 0.000 2.469 2 D HA 0.452 5.092 4.640 -0.000 0.000 0.251 2 D C 0.374 176.695 176.300 0.035 0.000 1.173 2 D CA -0.868 53.143 54.000 0.018 0.000 0.882 2 D CB 0.828 41.635 40.800 0.012 0.000 1.129 2 D HN 0.591 nan 8.370 nan 0.000 0.549 3 L N 2.583 123.845 121.223 0.065 0.000 2.700 3 L HA 0.111 4.451 4.340 -0.000 0.000 0.234 3 L C 1.959 178.924 176.870 0.159 0.000 1.156 3 L CA -0.057 54.861 54.840 0.131 0.000 0.946 3 L CB -0.085 42.112 42.059 0.229 0.000 1.216 3 L HN 0.312 nan 8.230 nan 0.000 0.493 4 S N 0.441 116.187 115.700 0.076 0.000 2.399 4 S HA -0.197 4.273 4.470 -0.000 0.000 0.231 4 S C 2.213 176.850 174.600 0.061 0.000 1.022 4 S CA 0.962 59.190 58.200 0.047 0.000 0.983 4 S CB -0.230 62.980 63.200 0.017 0.000 0.803 4 S HN 0.421 nan 8.310 nan 0.000 0.480 5 A N 1.843 124.701 122.820 0.063 0.000 1.877 5 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 5 A C 2.322 179.958 177.584 0.087 0.000 1.186 5 A CA 1.701 53.771 52.037 0.056 0.000 0.620 5 A CB -0.929 18.094 19.000 0.038 0.000 0.822 5 A HN 0.492 nan 8.150 nan 0.000 0.443 6 Q N 0.020 119.896 119.800 0.127 0.000 2.096 6 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 6 Q C 2.063 178.263 176.000 0.334 0.000 0.982 6 Q CA 1.609 57.518 55.803 0.177 0.000 0.850 6 Q CB -0.180 28.622 28.738 0.108 0.000 0.901 6 Q HN 0.434 nan 8.270 nan 0.000 0.422 7 K N 0.320 120.922 120.400 0.336 0.000 2.113 7 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 7 K C 2.003 178.646 176.600 0.071 0.000 1.047 7 K CA 1.326 57.674 56.287 0.100 0.000 0.928 7 K CB -0.220 32.203 32.500 -0.127 0.000 0.716 7 K HN 0.214 nan 8.250 nan 0.000 0.446 8 R N 0.746 121.286 120.500 0.068 0.000 2.090 8 R HA -0.014 4.326 4.340 -0.000 0.000 0.228 8 R C 2.397 178.733 176.300 0.061 0.000 1.110 8 R CA 0.728 56.855 56.100 0.045 0.000 0.973 8 R CB -0.084 30.236 30.300 0.033 0.000 0.869 8 R HN 0.086 nan 8.270 nan 0.000 0.440 9 L N 0.212 121.485 121.223 0.083 0.000 2.044 9 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 9 L C 2.741 179.666 176.870 0.091 0.000 1.075 9 L CA 1.195 56.079 54.840 0.073 0.000 0.747 9 L CB -0.584 41.512 42.059 0.062 0.000 0.903 9 L HN 0.290 nan 8.230 nan 0.000 0.435 10 A N 0.261 123.172 122.820 0.152 0.000 1.908 10 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 10 A C 2.537 180.194 177.584 0.121 0.000 1.181 10 A CA 1.878 54.021 52.037 0.177 0.000 0.627 10 A CB -0.776 18.446 19.000 0.370 0.000 0.818 10 A HN 0.412 nan 8.150 nan 0.000 0.445 11 A N -0.259 122.617 122.820 0.092 0.000 1.940 11 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 11 A C 1.847 179.459 177.584 0.046 0.000 1.176 11 A CA 2.339 54.408 52.037 0.054 0.000 0.631 11 A CB -0.680 18.336 19.000 0.027 0.000 0.814 11 A HN 0.621 nan 8.150 nan 0.000 0.446 12 D N -1.379 119.048 120.400 0.045 0.000 2.162 12 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 12 D C 1.766 178.088 176.300 0.036 0.000 0.967 12 D CA 1.147 55.168 54.000 0.035 0.000 0.840 12 D CB -0.024 40.794 40.800 0.030 0.000 0.972 12 D HN 0.107 nan 8.370 nan 0.000 0.482 13 V N 0.107 120.048 119.914 0.045 0.000 2.358 13 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 13 V C 2.073 178.193 176.094 0.043 0.000 1.047 13 V CA 1.361 63.685 62.300 0.041 0.000 1.035 13 V CB -0.286 31.563 31.823 0.044 0.000 0.658 13 V HN 0.307 nan 8.190 nan 0.000 0.452 14 L N -0.192 121.064 121.223 0.055 0.000 2.418 14 L HA 0.118 4.458 4.340 -0.000 0.000 0.218 14 L C 1.030 177.925 176.870 0.041 0.000 1.125 14 L CA 1.045 55.917 54.840 0.054 0.000 0.835 14 L CB -0.265 41.839 42.059 0.074 0.000 0.953 14 L HN 0.440 nan 8.230 nan 0.000 0.454 15 D N 1.041 121.463 120.400 0.037 0.000 2.956 15 D HA -0.162 4.478 4.640 -0.000 0.000 0.240 15 D C -1.034 175.281 176.300 0.026 0.000 1.141 15 D CA 0.250 54.266 54.000 0.027 0.000 0.820 15 D CB -0.554 40.260 40.800 0.022 0.000 0.988 15 D HN -0.008 nan 8.370 nan 0.000 0.417 16 V N 0.056 119.987 119.914 0.028 0.000 3.178 16 V HA 0.661 4.781 4.120 -0.000 0.000 0.302 16 V C 1.114 177.218 176.094 0.018 0.000 1.262 16 V CA -0.572 61.742 62.300 0.024 0.000 1.030 16 V CB 2.039 33.880 31.823 0.031 0.000 1.074 16 V HN 0.387 nan 8.190 nan 0.000 0.438 17 G N 1.027 109.834 108.800 0.011 0.000 2.353 17 G HA2 0.155 4.115 3.960 -0.000 0.000 0.239 17 G HA3 0.155 4.115 3.960 -0.000 0.000 0.239 17 G C 0.657 175.556 174.900 -0.003 0.000 1.295 17 G CA -0.020 45.082 45.100 0.004 0.000 0.884 17 G HN 0.880 nan 8.290 nan 0.000 0.537 18 K N 1.741 122.134 120.400 -0.012 0.000 2.113 18 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 18 K C 1.927 178.494 176.600 -0.054 0.000 1.047 18 K CA 1.425 57.691 56.287 -0.034 0.000 0.928 18 K CB 0.005 32.483 32.500 -0.036 0.000 0.716 18 K HN 0.472 nan 8.250 nan 0.000 0.446 19 N N 0.763 119.442 118.700 -0.035 0.000 2.520 19 N HA -0.093 4.647 4.740 -0.000 0.000 0.185 19 N C 1.223 176.721 175.510 -0.019 0.000 1.068 19 N CA 0.771 53.801 53.050 -0.034 0.000 0.911 19 N CB 0.131 38.606 38.487 -0.020 0.000 0.961 19 N HN 0.260 nan 8.380 nan 0.000 0.446 20 R N 0.477 120.973 120.500 -0.007 0.000 2.308 20 R HA 0.094 4.434 4.340 -0.000 0.000 0.202 20 R C 0.655 176.982 176.300 0.045 0.000 0.898 20 R CA -0.107 56.004 56.100 0.019 0.000 1.046 20 R CB 0.525 30.837 30.300 0.019 0.000 1.026 20 R HN 0.006 nan 8.270 nan 0.000 0.512 21 V N -0.853 119.066 119.914 0.008 0.000 2.686 21 V HA 0.224 4.344 4.120 -0.000 0.000 0.295 21 V C -0.845 175.278 176.094 0.049 0.000 1.055 21 V CA -0.677 61.648 62.300 0.042 0.000 1.050 21 V CB 0.927 32.740 31.823 -0.017 0.000 0.984 21 V HN 0.286 nan 8.190 nan 0.000 0.482 22 W N 6.412 127.708 121.300 -0.007 0.000 2.656 22 W HA 0.732 5.392 4.660 0.000 0.000 0.327 22 W C -1.698 175.005 176.519 0.307 0.000 1.041 22 W CA -1.221 56.146 57.345 0.036 0.000 1.229 22 W CB 1.861 31.351 29.460 0.050 0.000 1.397 22 W HN 0.529 nan 8.180 nan 0.000 0.479 23 F N 5.876 125.447 119.950 -0.632 0.000 2.402 23 F HA 0.200 4.727 4.527 -0.000 0.000 0.355 23 F C 0.639 175.672 175.800 -1.278 0.000 1.123 23 F CA -1.816 55.775 58.000 -0.683 0.000 1.021 23 F CB 0.793 39.577 39.000 -0.359 0.000 1.160 23 F HN 0.342 nan 8.300 nan 0.000 0.451 24 N N 5.818 123.839 118.700 -1.132 0.000 2.414 24 N HA -0.020 4.720 4.740 -0.000 0.000 0.268 24 N C -1.761 173.497 175.510 -0.420 0.000 1.286 24 N CA -0.767 51.707 53.050 -0.960 0.000 0.896 24 N CB 1.134 39.442 38.487 -0.299 0.000 1.093 24 N HN 0.213 nan 8.380 nan 0.000 0.480 25 P HA -0.122 nan 4.420 nan 0.000 0.220 25 P C 0.191 177.445 177.300 -0.076 0.000 1.144 25 P CA 1.331 64.350 63.100 -0.136 0.000 0.800 25 P CB 0.263 31.929 31.700 -0.056 0.000 0.772 26 E N -1.085 119.081 120.200 -0.057 0.000 2.478 26 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 26 E C 0.918 177.491 176.600 -0.045 0.000 1.045 26 E CA 0.233 56.616 56.400 -0.028 0.000 0.868 26 E CB 0.023 29.728 29.700 0.007 0.000 0.885 26 E HN 0.286 nan 8.360 nan 0.000 0.505 27 R N 0.492 120.943 120.500 -0.082 0.000 2.690 27 R HA 0.175 4.515 4.340 -0.000 0.000 0.419 27 R C 0.942 177.172 176.300 -0.117 0.000 1.090 27 R CA -0.053 55.993 56.100 -0.089 0.000 1.064 27 R CB 0.413 30.658 30.300 -0.091 0.000 1.391 27 R HN 0.117 nan 8.270 nan 0.000 0.586 28 Q N 0.235 119.977 119.800 -0.096 0.000 2.050 28 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 28 Q C 2.124 178.076 176.000 -0.080 0.000 0.980 28 Q CA 1.850 57.601 55.803 -0.087 0.000 0.840 28 Q CB -0.114 28.594 28.738 -0.049 0.000 0.898 28 Q HN 0.489 nan 8.270 nan 0.000 0.424 29 G N 1.521 110.284 108.800 -0.061 0.000 2.476 29 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 29 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 29 G C 1.014 175.876 174.900 -0.063 0.000 1.164 29 G CA 1.318 46.388 45.100 -0.051 0.000 0.768 29 G HN 0.267 nan 8.290 nan 0.000 0.560 30 D N 0.573 120.928 120.400 -0.075 0.000 2.097 30 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 30 D C 2.626 178.857 176.300 -0.115 0.000 0.984 30 D CA 0.619 54.570 54.000 -0.082 0.000 0.826 30 D CB -0.143 40.610 40.800 -0.078 0.000 0.973 30 D HN 0.372 nan 8.370 nan 0.000 0.460 31 I N 1.515 121.984 120.570 -0.168 0.000 2.361 31 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 31 I C 2.565 178.576 176.117 -0.176 0.000 1.133 31 I CA 0.735 61.883 61.300 -0.254 0.000 1.413 31 I CB -0.229 37.507 38.000 -0.440 0.000 1.073 31 I HN -0.095 nan 8.210 nan 0.000 0.424 32 A N 0.497 123.248 122.820 -0.114 0.000 1.933 32 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 32 A C 1.918 179.469 177.584 -0.056 0.000 1.175 32 A CA 1.920 53.918 52.037 -0.066 0.000 0.628 32 A CB -0.499 18.475 19.000 -0.044 0.000 0.814 32 A HN 0.347 nan 8.150 nan 0.000 0.444 33 D N 0.220 120.584 120.400 -0.060 0.000 2.312 33 D HA 0.124 4.764 4.640 -0.000 0.000 0.211 33 D C 0.949 177.219 176.300 -0.050 0.000 0.964 33 D CA 0.919 54.890 54.000 -0.047 0.000 0.877 33 D CB -0.331 40.443 40.800 -0.044 0.000 0.924 33 D HN 0.420 nan 8.370 nan 0.000 0.515 34 A N 0.967 123.745 122.820 -0.071 0.000 2.491 34 A HA 0.139 4.459 4.320 -0.000 0.000 0.261 34 A C 1.023 178.581 177.584 -0.044 0.000 1.101 34 A CA 0.041 52.037 52.037 -0.068 0.000 0.772 34 A CB 0.189 19.124 19.000 -0.107 0.000 1.043 34 A HN 0.003 nan 8.150 nan 0.000 0.501 35 I N 1.526 122.078 120.570 -0.030 0.000 3.812 35 I HA 0.037 4.207 4.170 -0.000 0.000 0.292 35 I C 1.518 177.629 176.117 -0.010 0.000 1.206 35 I CA 1.531 62.821 61.300 -0.017 0.000 1.370 35 I CB -0.716 37.275 38.000 -0.014 0.000 1.328 35 I HN 0.719 nan 8.210 nan 0.000 0.453 36 T N -1.572 112.975 114.554 -0.012 0.000 2.934 36 T HA 0.391 4.741 4.350 -0.000 0.000 0.283 36 T C 1.144 175.841 174.700 -0.005 0.000 1.005 36 T CA -0.486 61.610 62.100 -0.006 0.000 1.041 36 T CB 2.117 70.981 68.868 -0.006 0.000 1.042 36 T HN 0.007 nan 8.240 nan 0.000 0.505 37 R N 0.170 120.672 120.500 0.002 0.000 2.091 37 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 37 R C 2.343 178.645 176.300 0.002 0.000 1.136 37 R CA 1.729 57.834 56.100 0.007 0.000 0.959 37 R CB -0.385 29.921 30.300 0.011 0.000 0.856 37 R HN 0.794 nan 8.270 nan 0.000 0.437 38 E N 0.886 121.086 120.200 -0.000 0.000 2.085 38 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 38 E C 1.319 177.914 176.600 -0.009 0.000 0.994 38 E CA 1.717 58.115 56.400 -0.002 0.000 0.801 38 E CB -0.143 29.555 29.700 -0.003 0.000 0.743 38 E HN 0.207 nan 8.360 nan 0.000 0.453 39 D N -0.594 119.797 120.400 -0.015 0.000 2.149 39 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 39 D C 2.004 178.282 176.300 -0.036 0.000 0.990 39 D CA 1.179 55.163 54.000 -0.027 0.000 0.839 39 D CB -0.274 40.506 40.800 -0.034 0.000 0.948 39 D HN 0.126 nan 8.370 nan 0.000 0.460 40 V N 1.362 121.258 119.914 -0.030 0.000 2.261 40 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 40 V C 2.488 178.574 176.094 -0.014 0.000 1.047 40 V CA 1.623 63.904 62.300 -0.032 0.000 1.015 40 V CB -0.392 31.428 31.823 -0.004 0.000 0.642 40 V HN 0.159 nan 8.190 nan 0.000 0.446 41 R N -0.122 120.378 120.500 0.001 0.000 2.117 41 R HA -0.246 4.094 4.340 -0.000 0.000 0.243 41 R C 2.326 178.629 176.300 0.004 0.000 1.143 41 R CA 1.852 57.958 56.100 0.010 0.000 0.968 41 R CB -0.419 29.887 30.300 0.011 0.000 0.863 41 R HN 0.654 nan 8.270 nan 0.000 0.444 42 E N 1.128 121.324 120.200 -0.006 0.000 2.077 42 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 42 E C 1.919 178.512 176.600 -0.011 0.000 0.989 42 E CA 0.857 57.252 56.400 -0.008 0.000 0.800 42 E CB 0.041 29.733 29.700 -0.014 0.000 0.746 42 E HN 0.296 nan 8.360 nan 0.000 0.452 43 L N 0.135 121.341 121.223 -0.027 0.000 2.291 43 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 43 L C 2.272 179.140 176.870 -0.003 0.000 1.120 43 L CA 0.126 54.943 54.840 -0.038 0.000 0.799 43 L CB 0.085 42.084 42.059 -0.099 0.000 0.925 43 L HN 0.089 nan 8.230 nan 0.000 0.446 44 V N -0.487 119.436 119.914 0.014 0.000 2.323 44 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 44 V C 1.951 178.072 176.094 0.045 0.000 1.041 44 V CA 1.654 63.983 62.300 0.048 0.000 1.025 44 V CB -0.360 31.493 31.823 0.051 0.000 0.656 44 V HN 0.404 nan 8.190 nan 0.000 0.451 45 D N 0.091 120.507 120.400 0.028 0.000 2.218 45 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 45 D C 2.023 178.339 176.300 0.027 0.000 0.976 45 D CA 1.070 55.084 54.000 0.024 0.000 0.853 45 D CB -0.125 40.684 40.800 0.015 0.000 0.939 45 D HN 0.555 nan 8.370 nan 0.000 0.481 46 E N -0.484 119.731 120.200 0.026 0.000 2.481 46 E HA 0.148 4.498 4.350 -0.000 0.000 0.195 46 E C 1.256 177.889 176.600 0.055 0.000 1.047 46 E CA 0.333 56.750 56.400 0.029 0.000 0.867 46 E CB 0.256 29.965 29.700 0.016 0.000 0.858 46 E HN 0.267 nan 8.360 nan 0.000 0.513 47 G N 0.927 109.771 108.800 0.073 0.000 2.162 47 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.260 47 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.260 47 G C 1.016 176.042 174.900 0.211 0.000 0.976 47 G CA 0.430 45.602 45.100 0.120 0.000 0.655 47 G HN 0.430 nan 8.290 nan 0.000 0.533 48 A N -0.827 122.078 122.820 0.141 0.000 2.066 48 A HA 0.548 4.868 4.320 -0.000 0.000 0.218 48 A C 1.121 178.784 177.584 0.131 0.000 1.157 48 A CA 1.210 53.313 52.037 0.111 0.000 0.670 48 A CB 0.084 19.070 19.000 -0.023 0.000 0.804 48 A HN 0.783 nan 8.150 nan 0.000 0.453 49 I N -0.000 120.673 120.570 0.172 0.000 2.436 49 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 49 I C -0.635 175.686 176.117 0.340 0.000 1.010 49 I CA -0.329 61.130 61.300 0.265 0.000 1.098 49 I CB 1.768 39.841 38.000 0.122 0.000 1.266 49 I HN 0.304 nan 8.210 nan 0.000 0.434 50 Q N 3.892 123.978 119.800 0.476 0.000 2.605 50 Q HA 0.814 5.154 4.340 -0.000 0.000 0.296 50 Q C -1.211 174.937 176.000 0.247 0.000 1.056 50 Q CA -1.059 54.924 55.803 0.299 0.000 0.778 50 Q CB 2.869 31.729 28.738 0.203 0.000 1.497 50 Q HN 0.717 nan 8.270 nan 0.000 0.443 51 A N 1.222 124.117 122.820 0.125 0.000 2.318 51 A HA 0.580 4.900 4.320 -0.000 0.000 0.317 51 A C -0.902 176.701 177.584 0.032 0.000 1.159 51 A CA -0.522 51.568 52.037 0.087 0.000 0.799 51 A CB 0.978 20.016 19.000 0.063 0.000 1.194 51 A HN 0.532 nan 8.150 nan 0.000 0.479 52 K N 1.231 121.648 120.400 0.030 0.000 2.219 52 K HA 0.244 4.564 4.320 -0.000 0.000 0.258 52 K C -0.486 176.107 176.600 -0.012 0.000 1.008 52 K CA -0.001 56.278 56.287 -0.013 0.000 0.928 52 K CB 0.403 32.903 32.500 0.001 0.000 0.983 52 K HN 0.712 nan 8.250 nan 0.000 0.484 53 D N 2.064 122.449 120.400 -0.025 0.000 2.255 53 D HA 0.074 4.714 4.640 -0.000 0.000 0.249 53 D C -0.467 175.827 176.300 -0.011 0.000 1.078 53 D CA -0.170 53.820 54.000 -0.018 0.000 0.896 53 D CB 1.033 41.818 40.800 -0.025 0.000 1.194 53 D HN 0.385 nan 8.370 nan 0.000 0.429 54 K N 0.587 120.983 120.400 -0.006 0.000 2.172 54 K HA 0.318 4.638 4.320 -0.000 0.000 0.276 54 K C 0.268 176.864 176.600 -0.006 0.000 1.013 54 K CA -0.851 55.434 56.287 -0.004 0.000 0.913 54 K CB 1.676 34.176 32.500 -0.001 0.000 1.055 54 K HN 0.288 nan 8.250 nan 0.000 0.461 55 K N 0.712 121.109 120.400 -0.005 0.000 2.117 55 K HA 0.489 4.809 4.320 -0.000 0.000 0.240 55 K C -0.322 176.276 176.600 -0.004 0.000 1.031 55 K CA -0.801 55.482 56.287 -0.005 0.000 0.909 55 K CB 1.069 33.566 32.500 -0.005 0.000 1.097 55 K HN 0.739 nan 8.250 nan 0.000 0.492 56 G N 0.688 109.486 108.800 -0.004 0.000 2.682 56 G HA2 0.246 4.206 3.960 -0.000 0.000 0.300 56 G HA3 0.246 4.206 3.960 -0.000 0.000 0.300 56 G C -1.504 173.395 174.900 -0.002 0.000 1.391 56 G CA -0.998 44.101 45.100 -0.002 0.000 0.990 56 G HN 0.568 nan 8.290 nan 0.000 0.501 57 N N 0.578 119.278 118.700 -0.001 0.000 2.492 57 N HA 0.262 5.002 4.740 -0.000 0.000 0.262 57 N C 0.442 175.951 175.510 -0.001 0.000 1.202 57 N CA 0.113 53.163 53.050 -0.001 0.000 0.926 57 N CB 1.075 39.562 38.487 0.000 0.000 1.078 57 N HN 0.337 nan 8.380 nan 0.000 0.454 58 S N 1.675 117.375 115.700 -0.001 0.000 2.531 58 S HA 0.148 4.618 4.470 -0.000 0.000 0.279 58 S C 1.194 175.794 174.600 -0.000 0.000 1.305 58 S CA -0.344 57.855 58.200 -0.001 0.000 1.058 58 S CB 0.804 64.002 63.200 -0.002 0.000 0.899 58 S HN 0.399 nan 8.310 nan 0.000 0.493 59 R N 1.941 122.441 120.500 -0.000 0.000 2.427 59 R HA 0.128 4.468 4.340 -0.000 0.000 0.262 59 R C 2.053 178.354 176.300 0.000 0.000 0.943 59 R CA 0.002 56.102 56.100 0.001 0.000 1.081 59 R CB -0.035 30.266 30.300 0.001 0.000 1.166 59 R HN 0.793 nan 8.270 nan 0.000 0.534 60 G N 1.627 110.426 108.800 -0.001 0.000 2.480 60 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 60 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 60 G C 1.365 176.265 174.900 -0.000 0.000 1.200 60 G CA 0.403 45.502 45.100 -0.001 0.000 0.782 60 G HN 0.253 nan 8.290 nan 0.000 0.554 61 R N 0.688 121.189 120.500 0.001 0.000 2.127 61 R HA -0.001 4.339 4.340 -0.000 0.000 0.238 61 R C 2.932 179.235 176.300 0.005 0.000 1.134 61 R CA 1.038 57.140 56.100 0.003 0.000 0.975 61 R CB -0.369 29.933 30.300 0.004 0.000 0.865 61 R HN 0.377 nan 8.270 nan 0.000 0.447 62 A N 1.462 124.285 122.820 0.005 0.000 1.855 62 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 62 A C 2.116 179.704 177.584 0.007 0.000 1.191 62 A CA 1.169 53.211 52.037 0.007 0.000 0.613 62 A CB -0.348 18.655 19.000 0.006 0.000 0.829 62 A HN 0.197 nan 8.150 nan 0.000 0.442 63 R N -0.167 120.335 120.500 0.004 0.000 2.103 63 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 63 R C 2.183 178.484 176.300 0.002 0.000 1.142 63 R CA 1.747 57.849 56.100 0.002 0.000 0.960 63 R CB -0.382 29.917 30.300 -0.001 0.000 0.858 63 R HN 0.686 nan 8.270 nan 0.000 0.439 64 E N 0.057 120.257 120.200 0.001 0.000 2.058 64 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 64 E C 2.137 178.743 176.600 0.009 0.000 0.997 64 E CA 1.063 57.464 56.400 0.001 0.000 0.801 64 E CB -0.120 29.581 29.700 0.002 0.000 0.746 64 E HN 0.251 nan 8.360 nan 0.000 0.450 65 R N 1.016 121.525 120.500 0.015 0.000 2.081 65 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 65 R C 2.224 178.540 176.300 0.026 0.000 1.131 65 R CA 1.535 57.650 56.100 0.025 0.000 0.960 65 R CB -0.025 30.289 30.300 0.022 0.000 0.856 65 R HN 0.197 nan 8.270 nan 0.000 0.436 66 Q N 0.089 119.899 119.800 0.018 0.000 2.181 66 Q HA -0.189 4.151 4.340 -0.000 0.000 0.205 66 Q C 1.945 177.956 176.000 0.019 0.000 0.980 66 Q CA 1.891 57.705 55.803 0.018 0.000 0.862 66 Q CB 0.094 28.839 28.738 0.011 0.000 0.905 66 Q HN 0.357 nan 8.270 nan 0.000 0.429 67 K N 0.341 120.748 120.400 0.012 0.000 1.973 67 K HA -0.096 4.224 4.320 -0.000 0.000 0.210 67 K C 2.016 178.630 176.600 0.023 0.000 1.045 67 K CA 0.851 57.142 56.287 0.006 0.000 0.937 67 K CB -0.039 32.449 32.500 -0.020 0.000 0.721 67 K HN -0.030 nan 8.250 nan 0.000 0.438 68 K N 1.118 121.533 120.400 0.026 0.000 2.077 68 K HA -0.225 4.095 4.320 -0.000 0.000 0.213 68 K C 2.123 178.775 176.600 0.086 0.000 1.051 68 K CA 1.635 57.960 56.287 0.064 0.000 0.929 68 K CB -0.364 32.197 32.500 0.103 0.000 0.715 68 K HN 0.220 nan 8.250 nan 0.000 0.451 69 R N 0.042 120.584 120.500 0.070 0.000 2.115 69 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 69 R C 2.394 178.718 176.300 0.041 0.000 1.100 69 R CA 0.976 57.112 56.100 0.061 0.000 0.980 69 R CB -0.285 30.043 30.300 0.047 0.000 0.875 69 R HN 0.219 nan 8.270 nan 0.000 0.445 70 A N 0.200 123.044 122.820 0.041 0.000 1.969 70 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 70 A C 1.708 179.315 177.584 0.038 0.000 1.169 70 A CA 0.889 52.946 52.037 0.034 0.000 0.635 70 A CB -0.467 18.554 19.000 0.036 0.000 0.810 70 A HN 0.415 nan 8.150 nan 0.000 0.445 71 Y N 0.104 120.334 120.300 -0.117 0.000 2.529 71 Y HA 0.289 4.839 4.550 -0.000 0.000 0.290 71 Y C 1.574 177.338 175.900 -0.227 0.000 1.177 71 Y CA 0.406 58.385 58.100 -0.202 0.000 1.305 71 Y CB -0.213 38.055 38.460 -0.320 0.000 1.047 71 Y HN 0.456 nan 8.280 nan 0.000 0.522 72 G N -0.678 108.045 108.800 -0.127 0.000 2.176 72 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.232 72 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.232 72 G C -0.030 174.986 174.900 0.192 0.000 0.986 72 G CA 0.243 45.316 45.100 -0.045 0.000 0.643 72 G HN 0.440 nan 8.290 nan 0.000 0.522 73 H N -0.166 118.936 119.070 0.054 0.000 2.499 73 H HA 0.635 5.191 4.556 -0.000 0.000 0.352 73 H C 1.239 176.594 175.328 0.045 0.000 1.237 73 H CA 0.098 56.184 56.048 0.063 0.000 1.343 73 H CB 0.419 30.252 29.762 0.119 0.000 1.578 73 H HN 0.387 nan 8.280 nan 0.000 0.577 74 Q N -0.169 119.726 119.800 0.157 0.000 2.478 74 Q HA -0.202 4.138 4.340 -0.000 0.000 0.286 74 Q C -0.395 175.642 176.000 0.061 0.000 1.299 74 Q CA 0.705 56.559 55.803 0.086 0.000 0.826 74 Q CB -1.008 27.782 28.738 0.087 0.000 1.199 74 Q HN 0.590 nan 8.270 nan 0.000 0.451 75 K N -0.796 119.636 120.400 0.053 0.000 2.761 75 K HA 0.206 4.526 4.320 -0.000 0.000 0.196 75 K C 0.485 177.098 176.600 0.023 0.000 1.134 75 K CA 0.229 56.538 56.287 0.037 0.000 1.082 75 K CB 1.201 33.725 32.500 0.040 0.000 0.768 75 K HN 0.268 nan 8.250 nan 0.000 0.475 76 G N 0.243 109.053 108.800 0.017 0.000 2.599 76 G HA2 0.291 4.251 3.960 -0.000 0.000 0.264 76 G HA3 0.291 4.251 3.960 -0.000 0.000 0.264 76 G C 1.155 176.059 174.900 0.006 0.000 1.200 76 G CA 0.079 45.182 45.100 0.007 0.000 0.896 76 G HN 0.140 nan 8.290 nan 0.000 0.536 77 A N 0.215 123.037 122.820 0.003 0.000 1.971 77 A HA -0.087 4.233 4.320 -0.000 0.000 0.222 77 A C 2.446 180.032 177.584 0.004 0.000 1.182 77 A CA 2.484 54.523 52.037 0.003 0.000 0.649 77 A CB -0.878 18.123 19.000 0.001 0.000 0.818 77 A HN 1.283 nan 8.150 nan 0.000 0.458 78 G N -2.139 106.663 108.800 0.003 0.000 2.848 78 G HA2 0.202 4.162 3.960 -0.000 0.000 0.208 78 G HA3 0.202 4.162 3.960 -0.000 0.000 0.208 78 G C 1.136 176.040 174.900 0.006 0.000 1.152 78 G CA 0.965 46.067 45.100 0.003 0.000 0.789 78 G HN 0.487 nan 8.290 nan 0.000 0.531 79 S N -0.726 114.979 115.700 0.008 0.000 2.559 79 S HA 0.228 4.698 4.470 -0.000 0.000 0.226 79 S C 0.958 175.565 174.600 0.011 0.000 1.030 79 S CA -0.520 57.687 58.200 0.012 0.000 0.956 79 S CB 0.674 63.884 63.200 0.017 0.000 0.900 79 S HN 0.325 nan 8.310 nan 0.000 0.510 80 R N 1.154 121.659 120.500 0.010 0.000 2.357 80 R HA 0.409 4.749 4.340 -0.000 0.000 0.296 80 R C 0.492 176.796 176.300 0.007 0.000 1.052 80 R CA -0.152 55.953 56.100 0.009 0.000 0.988 80 R CB 0.672 30.977 30.300 0.008 0.000 1.025 80 R HN -0.099 nan 8.270 nan 0.000 0.469 81 K N 0.786 121.190 120.400 0.007 0.000 2.403 81 K HA 0.191 4.511 4.320 -0.000 0.000 0.199 81 K C 0.598 177.201 176.600 0.005 0.000 1.199 81 K CA 0.459 56.750 56.287 0.006 0.000 0.924 81 K CB 0.673 33.177 32.500 0.006 0.000 1.137 81 K HN 0.702 nan 8.250 nan 0.000 0.510 82 G N 0.806 109.609 108.800 0.006 0.000 2.537 82 G HA2 0.266 4.226 3.960 -0.000 0.000 0.273 82 G HA3 0.266 4.226 3.960 -0.000 0.000 0.273 82 G C -0.753 174.150 174.900 0.005 0.000 1.189 82 G CA -0.330 44.773 45.100 0.005 0.000 0.881 82 G HN 0.033 nan 8.290 nan 0.000 0.535 83 K N -0.001 120.402 120.400 0.004 0.000 2.276 83 K HA 0.399 4.719 4.320 -0.000 0.000 0.259 83 K C 1.523 178.126 176.600 0.005 0.000 1.001 83 K CA 0.607 56.896 56.287 0.003 0.000 0.927 83 K CB 0.741 33.242 32.500 0.002 0.000 0.969 83 K HN 0.390 nan 8.250 nan 0.000 0.490 84 A N 2.420 125.242 122.820 0.004 0.000 1.873 84 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 84 A C 2.020 179.609 177.584 0.008 0.000 1.193 84 A CA 2.273 54.314 52.037 0.006 0.000 0.629 84 A CB -1.538 17.465 19.000 0.005 0.000 0.826 84 A HN 0.867 nan 8.150 nan 0.000 0.447 85 G N -1.332 107.472 108.800 0.006 0.000 2.535 85 G HA2 0.109 4.069 3.960 -0.000 0.000 0.218 85 G HA3 0.109 4.069 3.960 -0.000 0.000 0.218 85 G C 1.393 176.299 174.900 0.009 0.000 1.122 85 G CA 1.275 46.379 45.100 0.008 0.000 0.769 85 G HN 0.838 nan 8.290 nan 0.000 0.549 86 A N 0.466 123.291 122.820 0.008 0.000 1.984 86 A HA 0.238 4.558 4.320 -0.000 0.000 0.214 86 A C 2.371 179.960 177.584 0.009 0.000 1.173 86 A CA 0.707 52.749 52.037 0.008 0.000 0.673 86 A CB -0.095 18.908 19.000 0.006 0.000 0.830 86 A HN 0.308 nan 8.150 nan 0.000 0.453 87 R N -1.103 119.403 120.500 0.010 0.000 2.153 87 R HA 0.059 4.399 4.340 -0.000 0.000 0.218 87 R C 0.669 176.976 176.300 0.012 0.000 1.072 87 R CA 1.007 57.114 56.100 0.011 0.000 0.990 87 R CB 0.111 30.417 30.300 0.010 0.000 0.889 87 R HN 0.597 nan 8.270 nan 0.000 0.452 88 Q N 0.774 120.583 119.800 0.014 0.000 2.309 88 Q HA 0.107 4.447 4.340 -0.000 0.000 0.254 88 Q C -1.528 174.484 176.000 0.022 0.000 0.938 88 Q CA -0.465 55.348 55.803 0.018 0.000 0.789 88 Q CB 1.234 29.984 28.738 0.019 0.000 1.313 88 Q HN 0.002 nan 8.270 nan 0.000 0.438 89 N N 2.258 120.973 118.700 0.024 0.000 2.427 89 N HA -0.048 4.692 4.740 -0.000 0.000 0.269 89 N C 0.856 176.391 175.510 0.042 0.000 1.235 89 N CA 0.840 53.908 53.050 0.028 0.000 0.934 89 N CB 1.074 39.578 38.487 0.029 0.000 1.121 89 N HN 0.808 nan 8.380 nan 0.000 0.480 90 S N 4.440 120.163 115.700 0.040 0.000 2.359 90 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 90 S C 1.734 176.392 174.600 0.097 0.000 1.035 90 S CA 0.786 59.020 58.200 0.057 0.000 1.018 90 S CB -0.154 63.064 63.200 0.030 0.000 0.876 90 S HN 0.591 nan 8.310 nan 0.000 0.448 91 K N 1.275 121.721 120.400 0.077 0.000 2.032 91 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 91 K C 2.295 179.000 176.600 0.176 0.000 1.048 91 K CA 1.910 58.267 56.287 0.117 0.000 0.927 91 K CB -0.472 32.067 32.500 0.066 0.000 0.712 91 K HN 0.646 nan 8.250 nan 0.000 0.441 92 E N 0.276 120.540 120.200 0.106 0.000 2.110 92 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 92 E C 1.593 178.237 176.600 0.074 0.000 0.988 92 E CA 1.601 58.049 56.400 0.080 0.000 0.804 92 E CB -0.028 29.702 29.700 0.049 0.000 0.745 92 E HN 0.280 nan 8.360 nan 0.000 0.458 93 D N -0.311 120.143 120.400 0.090 0.000 2.123 93 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 93 D C 1.581 177.935 176.300 0.091 0.000 0.976 93 D CA 1.095 55.139 54.000 0.073 0.000 0.831 93 D CB -0.303 40.542 40.800 0.076 0.000 0.974 93 D HN 0.387 nan 8.370 nan 0.000 0.469 94 W N 1.765 123.057 121.300 -0.014 0.000 2.374 94 W HA -0.130 4.530 4.660 -0.000 0.000 0.288 94 W C 1.317 177.824 176.519 -0.020 0.000 1.218 94 W CA 1.163 58.497 57.345 -0.020 0.000 1.245 94 W CB -0.134 29.311 29.460 -0.026 0.000 1.126 94 W HN 0.078 nan 8.180 nan 0.000 0.545 95 E N 0.405 120.543 120.200 -0.102 0.000 2.072 95 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 95 E C 2.388 178.844 176.600 -0.240 0.000 0.985 95 E CA 1.585 57.857 56.400 -0.214 0.000 0.801 95 E CB -0.599 29.098 29.700 -0.005 0.000 0.750 95 E HN 0.078 nan 8.360 nan 0.000 0.452 96 S N 0.728 116.347 115.700 -0.134 0.000 2.354 96 S HA -0.212 4.258 4.470 -0.000 0.000 0.219 96 S C 1.993 176.494 174.600 -0.166 0.000 1.035 96 S CA 1.345 59.480 58.200 -0.110 0.000 1.037 96 S CB -0.068 63.100 63.200 -0.054 0.000 0.956 96 S HN 0.144 nan 8.310 nan 0.000 0.428 97 R N 0.252 120.640 120.500 -0.187 0.000 2.097 97 R HA -0.063 4.277 4.340 -0.000 0.000 0.236 97 R C 2.293 178.396 176.300 -0.329 0.000 1.135 97 R CA 1.733 57.709 56.100 -0.206 0.000 0.934 97 R CB -0.666 29.545 30.300 -0.148 0.000 0.846 97 R HN 0.390 nan 8.270 nan 0.000 0.431 98 I N 1.248 121.436 120.570 -0.637 0.000 2.530 98 I HA -0.237 3.933 4.170 -0.000 0.000 0.257 98 I C 1.995 177.864 176.117 -0.413 0.000 1.179 98 I CA 1.430 62.294 61.300 -0.725 0.000 1.440 98 I CB -0.405 36.732 38.000 -1.438 0.000 1.087 98 I HN 0.196 nan 8.210 nan 0.000 0.440 99 R N -0.042 120.270 120.500 -0.314 0.000 2.075 99 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 99 R C 2.330 178.562 176.300 -0.113 0.000 1.114 99 R CA 1.232 57.229 56.100 -0.172 0.000 0.972 99 R CB -0.264 29.960 30.300 -0.127 0.000 0.869 99 R HN 0.329 nan 8.270 nan 0.000 0.437 100 A N 1.238 123.988 122.820 -0.117 0.000 1.902 100 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 100 A C 2.017 179.565 177.584 -0.061 0.000 1.181 100 A CA 1.304 53.297 52.037 -0.073 0.000 0.623 100 A CB -0.404 18.553 19.000 -0.070 0.000 0.818 100 A HN 0.326 nan 8.150 nan 0.000 0.443 101 Q N -0.859 118.887 119.800 -0.090 0.000 2.124 101 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 101 Q C 2.278 178.261 176.000 -0.028 0.000 0.977 101 Q CA 1.449 57.215 55.803 -0.061 0.000 0.850 101 Q CB -0.161 28.541 28.738 -0.061 0.000 0.901 101 Q HN 0.619 nan 8.270 nan 0.000 0.429 102 R N -0.361 120.110 120.500 -0.049 0.000 2.148 102 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 102 R C 2.158 178.532 176.300 0.123 0.000 1.088 102 R CA 1.237 57.366 56.100 0.049 0.000 0.985 102 R CB 0.010 30.317 30.300 0.012 0.000 0.880 102 R HN 0.155 nan 8.270 nan 0.000 0.451 103 T N 0.802 115.387 114.554 0.053 0.000 2.812 103 T HA -0.102 4.248 4.350 -0.000 0.000 0.264 103 T C 1.603 176.338 174.700 0.058 0.000 1.042 103 T CA 1.146 63.278 62.100 0.053 0.000 1.140 103 T CB -0.012 68.865 68.868 0.016 0.000 0.870 103 T HN 0.032 nan 8.240 nan 0.000 0.445 104 K N 1.670 122.093 120.400 0.039 0.000 1.991 104 K HA 0.014 4.334 4.320 -0.000 0.000 0.212 104 K C 2.065 178.711 176.600 0.076 0.000 1.049 104 K CA 1.484 57.791 56.287 0.032 0.000 0.932 104 K CB -0.962 31.538 32.500 0.000 0.000 0.717 104 K HN 0.279 nan 8.250 nan 0.000 0.441 105 L N 0.283 121.583 121.223 0.130 0.000 2.129 105 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 105 L C 2.770 179.825 176.870 0.309 0.000 1.087 105 L CA 1.677 56.670 54.840 0.256 0.000 0.757 105 L CB -0.487 41.772 42.059 0.332 0.000 0.896 105 L HN 0.303 nan 8.230 nan 0.000 0.434 106 R N 0.445 121.092 120.500 0.246 0.000 2.092 106 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 106 R C 2.082 178.380 176.300 -0.003 0.000 1.119 106 R CA 1.369 57.526 56.100 0.095 0.000 0.970 106 R CB 0.043 30.405 30.300 0.103 0.000 0.864 106 R HN 0.472 nan 8.270 nan 0.000 0.440 107 E N 0.582 120.797 120.200 0.025 0.000 2.016 107 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 107 E C 2.137 178.733 176.600 -0.007 0.000 0.985 107 E CA 1.152 57.552 56.400 0.000 0.000 0.802 107 E CB -0.185 29.519 29.700 0.008 0.000 0.762 107 E HN 0.299 nan 8.360 nan 0.000 0.448 108 L N 0.925 122.158 121.223 0.017 0.000 2.137 108 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 108 L C 2.790 179.657 176.870 -0.004 0.000 1.085 108 L CA 1.298 56.148 54.840 0.017 0.000 0.760 108 L CB -0.527 41.560 42.059 0.046 0.000 0.893 108 L HN 0.145 nan 8.230 nan 0.000 0.434 109 R N 0.220 120.697 120.500 -0.039 0.000 2.057 109 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 109 R C 1.960 178.195 176.300 -0.108 0.000 1.136 109 R CA 1.729 57.758 56.100 -0.118 0.000 0.952 109 R CB -0.085 30.000 30.300 -0.358 0.000 0.848 109 R HN 0.353 nan 8.270 nan 0.000 0.430 110 D N 0.484 120.821 120.400 -0.106 0.000 2.104 110 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 110 D C 1.559 177.829 176.300 -0.050 0.000 0.994 110 D CA 1.276 55.229 54.000 -0.078 0.000 0.830 110 D CB -0.342 40.419 40.800 -0.065 0.000 0.959 110 D HN 0.482 nan 8.370 nan 0.000 0.452 111 E N 0.406 120.583 120.200 -0.038 0.000 2.455 111 E HA -0.130 4.220 4.350 -0.000 0.000 0.202 111 E C 1.282 177.869 176.600 -0.021 0.000 1.045 111 E CA 0.950 57.336 56.400 -0.024 0.000 0.872 111 E CB -0.135 29.556 29.700 -0.016 0.000 0.792 111 E HN 0.335 nan 8.360 nan 0.000 0.542 112 G N -0.475 108.309 108.800 -0.027 0.000 2.284 112 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.247 112 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.247 112 G C 1.132 176.026 174.900 -0.009 0.000 1.012 112 G CA 0.681 45.770 45.100 -0.020 0.000 0.618 112 G HN 0.375 nan 8.290 nan 0.000 0.521 113 T N 0.774 115.325 114.554 -0.004 0.000 2.721 113 T HA 0.038 4.388 4.350 -0.000 0.000 0.268 113 T C 1.139 175.849 174.700 0.017 0.000 1.038 113 T CA 1.451 63.554 62.100 0.005 0.000 1.145 113 T CB -0.052 68.820 68.868 0.007 0.000 0.858 113 T HN 0.444 nan 8.240 nan 0.000 0.459 114 L N 1.342 122.580 121.223 0.025 0.000 2.346 114 L HA 0.436 4.776 4.340 -0.000 0.000 0.274 114 L C 0.240 177.135 176.870 0.042 0.000 1.007 114 L CA -0.964 53.908 54.840 0.054 0.000 0.818 114 L CB 1.901 44.026 42.059 0.109 0.000 1.284 114 L HN 0.077 nan 8.230 nan 0.000 0.424 115 S N -0.508 115.226 115.700 0.055 0.000 2.584 115 S HA 0.110 4.580 4.470 -0.000 0.000 0.273 115 S C 1.023 175.669 174.600 0.077 0.000 1.311 115 S CA -0.339 57.886 58.200 0.043 0.000 1.034 115 S CB 1.473 64.697 63.200 0.040 0.000 0.939 115 S HN 0.709 nan 8.310 nan 0.000 0.513 116 S N 1.241 116.968 115.700 0.044 0.000 2.559 116 S HA -0.127 4.343 4.470 -0.000 0.000 0.250 116 S C 1.389 176.073 174.600 0.139 0.000 0.977 116 S CA 0.774 59.019 58.200 0.076 0.000 0.958 116 S CB -1.057 62.151 63.200 0.013 0.000 0.751 116 S HN 0.999 nan 8.310 nan 0.000 0.534 117 S N 0.863 116.632 115.700 0.115 0.000 2.545 117 S HA 0.083 4.553 4.470 -0.000 0.000 0.232 117 S C 1.796 176.465 174.600 0.115 0.000 1.070 117 S CA -0.217 58.043 58.200 0.100 0.000 0.923 117 S CB -0.439 62.801 63.200 0.066 0.000 0.806 117 S HN 0.551 nan 8.310 nan 0.000 0.506 118 Q N 0.126 120.002 119.800 0.126 0.000 2.123 118 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 118 Q C 1.885 177.985 176.000 0.168 0.000 0.966 118 Q CA 1.466 57.347 55.803 0.130 0.000 0.845 118 Q CB -0.505 28.301 28.738 0.113 0.000 0.907 118 Q HN 0.703 nan 8.270 nan 0.000 0.439 119 Y N 2.084 122.424 120.300 0.066 0.000 2.049 119 Y HA -0.296 4.254 4.550 -0.000 0.000 0.277 119 Y C 2.514 178.477 175.900 0.106 0.000 1.143 119 Y CA 1.990 60.136 58.100 0.078 0.000 1.115 119 Y CB -0.198 38.282 38.460 0.034 0.000 0.975 119 Y HN -0.105 nan 8.280 nan 0.000 0.487 120 R N 1.178 121.692 120.500 0.024 0.000 2.133 120 R HA -0.214 4.126 4.340 -0.000 0.000 0.247 120 R C 2.152 178.441 176.300 -0.018 0.000 1.151 120 R CA 2.136 58.190 56.100 -0.077 0.000 0.971 120 R CB -1.066 29.260 30.300 0.043 0.000 0.866 120 R HN 0.672 nan 8.270 nan 0.000 0.447 121 D N -0.579 119.847 120.400 0.043 0.000 2.103 121 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 121 D C 1.839 178.197 176.300 0.096 0.000 0.978 121 D CA 1.286 55.331 54.000 0.075 0.000 0.829 121 D CB 0.117 40.978 40.800 0.103 0.000 0.981 121 D HN 0.311 nan 8.370 nan 0.000 0.464 122 L N -0.083 121.209 121.223 0.116 0.000 2.056 122 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 122 L C 2.632 179.598 176.870 0.159 0.000 1.078 122 L CA 0.892 55.847 54.840 0.192 0.000 0.749 122 L CB -0.664 41.497 42.059 0.170 0.000 0.901 122 L HN 0.128 nan 8.230 nan 0.000 0.433 123 Y N 1.371 121.567 120.300 -0.173 0.000 2.081 123 Y HA -0.360 4.190 4.550 -0.000 0.000 0.280 123 Y C 2.301 178.141 175.900 -0.099 0.000 1.163 123 Y CA 2.093 60.057 58.100 -0.226 0.000 1.135 123 Y CB -0.179 37.972 38.460 -0.515 0.000 0.970 123 Y HN 0.217 nan 8.280 nan 0.000 0.498 124 D N -0.125 120.367 120.400 0.153 0.000 2.221 124 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 124 D C 1.935 178.211 176.300 -0.040 0.000 0.982 124 D CA 1.423 55.466 54.000 0.073 0.000 0.857 124 D CB -0.169 40.676 40.800 0.076 0.000 0.934 124 D HN 0.431 nan 8.370 nan 0.000 0.475 125 K N 0.107 120.468 120.400 -0.066 0.000 2.167 125 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 125 K C 2.063 178.433 176.600 -0.384 0.000 1.052 125 K CA 0.770 56.914 56.287 -0.238 0.000 0.956 125 K CB 0.099 32.421 32.500 -0.297 0.000 0.735 125 K HN 0.017 nan 8.250 nan 0.000 0.451 126 A N 1.154 123.853 122.820 -0.203 0.000 1.873 126 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 126 A C 2.352 179.873 177.584 -0.105 0.000 1.186 126 A CA 1.812 53.770 52.037 -0.132 0.000 0.616 126 A CB -1.120 17.892 19.000 0.021 0.000 0.823 126 A HN 0.399 nan 8.150 nan 0.000 0.442 127 G N -0.946 107.770 108.800 -0.141 0.000 2.498 127 G HA2 0.119 4.079 3.960 -0.000 0.000 0.219 127 G HA3 0.119 4.079 3.960 -0.000 0.000 0.219 127 G C 1.201 176.137 174.900 0.061 0.000 1.119 127 G CA 1.077 46.173 45.100 -0.006 0.000 0.766 127 G HN 0.741 nan 8.290 nan 0.000 0.552 128 G N -0.629 108.141 108.800 -0.050 0.000 3.042 128 G HA2 0.381 4.341 3.960 -0.000 0.000 0.212 128 G HA3 0.381 4.341 3.960 -0.000 0.000 0.212 128 G C 1.127 175.970 174.900 -0.094 0.000 1.166 128 G CA 0.416 45.465 45.100 -0.085 0.000 0.767 128 G HN 1.275 nan 8.290 nan 0.000 0.546 129 G N 0.449 109.233 108.800 -0.027 0.000 2.225 129 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 129 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 129 G C 0.797 175.593 174.900 -0.174 0.000 1.060 129 G CA 0.419 45.531 45.100 0.020 0.000 0.833 129 G HN 0.371 nan 8.290 nan 0.000 0.498 130 E N -0.998 118.927 120.200 -0.459 0.000 2.299 130 E HA 0.119 4.469 4.350 -0.000 0.000 0.193 130 E C 0.718 176.935 176.600 -0.638 0.000 0.998 130 E CA 0.618 56.615 56.400 -0.672 0.000 0.851 130 E CB 0.111 29.173 29.700 -1.062 0.000 0.795 130 E HN 0.668 nan 8.360 nan 0.000 0.492 131 F N 0.937 120.836 119.950 -0.084 0.000 2.444 131 F HA 0.241 4.768 4.527 -0.000 0.000 0.342 131 F C 1.254 177.038 175.800 -0.026 0.000 1.121 131 F CA -1.109 56.848 58.000 -0.071 0.000 0.997 131 F CB 1.395 40.339 39.000 -0.094 0.000 1.130 131 F HN -0.293 nan 8.300 nan 0.000 0.454 132 D N 0.862 121.357 120.400 0.159 0.000 2.097 132 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 132 D C 0.988 177.336 176.300 0.080 0.000 0.984 132 D CA 1.425 55.483 54.000 0.098 0.000 0.826 132 D CB 0.121 40.965 40.800 0.074 0.000 0.973 132 D HN 0.510 nan 8.370 nan 0.000 0.460 133 S N -1.654 114.092 115.700 0.077 0.000 2.794 133 S HA 0.369 4.839 4.470 -0.000 0.000 0.299 133 S C 0.979 175.588 174.600 0.016 0.000 1.179 133 S CA -0.707 57.512 58.200 0.032 0.000 0.838 133 S CB 1.507 64.718 63.200 0.018 0.000 1.206 133 S HN -0.157 nan 8.310 nan 0.000 0.523 134 V N 1.500 121.405 119.914 -0.016 0.000 2.261 134 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 134 V C 3.114 179.179 176.094 -0.048 0.000 1.047 134 V CA 2.546 64.820 62.300 -0.042 0.000 1.015 134 V CB -1.777 30.023 31.823 -0.037 0.000 0.642 134 V HN 1.004 nan 8.190 nan 0.000 0.446 135 A N 0.206 123.012 122.820 -0.023 0.000 1.881 135 A HA -0.403 3.917 4.320 -0.000 0.000 0.219 135 A C 2.039 179.615 177.584 -0.013 0.000 1.215 135 A CA 2.707 54.735 52.037 -0.016 0.000 0.648 135 A CB -1.076 17.923 19.000 -0.002 0.000 0.832 135 A HN 0.596 nan 8.150 nan 0.000 0.455 136 D N -1.104 119.302 120.400 0.011 0.000 2.190 136 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 136 D C 1.729 178.025 176.300 -0.007 0.000 0.992 136 D CA 1.364 55.392 54.000 0.046 0.000 0.854 136 D CB -0.150 40.709 40.800 0.098 0.000 0.936 136 D HN 0.333 nan 8.370 nan 0.000 0.462 137 L N 0.830 121.965 121.223 -0.147 0.000 2.005 137 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 137 L C 1.900 178.612 176.870 -0.263 0.000 1.072 137 L CA 1.770 56.308 54.840 -0.503 0.000 0.744 137 L CB -0.769 40.979 42.059 -0.518 0.000 0.895 137 L HN 0.035 nan 8.230 nan 0.000 0.433 138 E N -0.394 119.722 120.200 -0.139 0.000 2.049 138 E HA -0.287 4.063 4.350 -0.000 0.000 0.198 138 E C 2.293 178.871 176.600 -0.037 0.000 1.007 138 E CA 1.651 58.006 56.400 -0.074 0.000 0.809 138 E CB -0.277 29.395 29.700 -0.047 0.000 0.749 138 E HN 0.466 nan 8.360 nan 0.000 0.450 139 R N -0.107 120.386 120.500 -0.012 0.000 2.096 139 R HA -0.224 4.116 4.340 -0.000 0.000 0.240 139 R C 2.401 178.722 176.300 0.034 0.000 1.139 139 R CA 1.877 57.987 56.100 0.015 0.000 0.952 139 R CB -0.532 29.791 30.300 0.039 0.000 0.854 139 R HN 0.312 nan 8.270 nan 0.000 0.436 140 Y N 1.321 121.582 120.300 -0.065 0.000 2.145 140 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 140 Y C 2.058 177.930 175.900 -0.047 0.000 1.145 140 Y CA 1.484 59.566 58.100 -0.030 0.000 1.148 140 Y CB -0.224 38.233 38.460 -0.006 0.000 0.981 140 Y HN -0.038 nan 8.280 nan 0.000 0.507 141 I N 0.364 120.942 120.570 0.014 0.000 2.151 141 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 141 I C 0.640 176.690 176.117 -0.112 0.000 1.080 141 I CA 1.648 62.921 61.300 -0.045 0.000 1.339 141 I CB -0.572 37.417 38.000 -0.018 0.000 1.039 141 I HN 0.204 nan 8.210 nan 0.000 0.409 142 D N 2.492 122.840 120.400 -0.087 0.000 2.924 142 D HA 0.312 4.952 4.640 -0.000 0.000 0.239 142 D C 0.719 176.953 176.300 -0.109 0.000 1.198 142 D CA 0.751 54.705 54.000 -0.076 0.000 0.958 142 D CB -0.674 40.097 40.800 -0.047 0.000 1.169 142 D HN 0.384 nan 8.370 nan 0.000 0.438 143 A N 0.000 122.717 122.820 -0.172 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.920 52.037 -0.196 0.000 0.836 143 A CB 0.000 18.934 19.000 -0.111 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486