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 2gx5_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMALLQKTRI INSMLQAAAG KPVNFKEMAE TLRDVIDSNI FVVSRRGKLL DATA SEQUENCE GYSINQQIEN DRMKKMLEDR QFPEEYTKNL FNVPETSSNL DINSEXTAFP DATA SEQUENCE VENRDLFQAG LTTIVPIIGG GERLGTLILS RLQDQFNDDD LILAEYGATV DATA SEQUENCE VGMEILREKA E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.337 175.328 0.015 0.000 0.993 0 H CA 0.000 56.056 56.048 0.013 0.000 1.023 0 H CB 0.000 29.768 29.762 0.010 0.000 1.292 1 M N 2.790 122.057 119.600 -0.555 0.000 2.193 1 M HA 0.444 4.931 4.480 0.011 0.000 0.265 1 M C 2.413 178.623 176.300 -0.150 0.000 1.071 1 M CA 2.345 57.412 55.300 -0.388 0.000 1.140 1 M CB -0.581 31.731 32.600 -0.481 0.000 1.369 1 M HN 0.400 nan 8.290 nan 0.000 0.423 2 A N 0.068 122.834 122.820 -0.090 0.000 1.908 2 A HA -0.158 4.169 4.320 0.011 0.000 0.218 2 A C 2.129 179.707 177.584 -0.009 0.000 1.181 2 A CA 1.897 53.915 52.037 -0.031 0.000 0.627 2 A CB -1.245 17.753 19.000 -0.003 0.000 0.818 2 A HN 0.554 nan 8.150 nan 0.000 0.445 3 L N -0.808 120.420 121.223 0.008 0.000 2.046 3 L HA -0.114 4.232 4.340 0.011 0.000 0.208 3 L C 2.245 179.132 176.870 0.028 0.000 1.077 3 L CA 2.001 56.859 54.840 0.030 0.000 0.747 3 L CB -0.634 41.455 42.059 0.049 0.000 0.896 3 L HN 0.369 nan 8.230 nan 0.000 0.432 4 L N -0.601 120.626 121.223 0.006 0.000 2.012 4 L HA -0.226 4.121 4.340 0.011 0.000 0.210 4 L C 2.447 179.322 176.870 0.009 0.000 1.073 4 L CA 1.757 56.602 54.840 0.008 0.000 0.748 4 L CB -0.910 41.138 42.059 -0.020 0.000 0.891 4 L HN 0.355 nan 8.230 nan 0.000 0.431 5 Q N 0.124 119.918 119.800 -0.010 0.000 2.084 5 Q HA -0.208 4.139 4.340 0.011 0.000 0.202 5 Q C 2.281 178.282 176.000 0.001 0.000 0.978 5 Q CA 1.794 57.592 55.803 -0.009 0.000 0.844 5 Q CB -0.426 28.300 28.738 -0.020 0.000 0.898 5 Q HN 0.564 nan 8.270 nan 0.000 0.426 6 K N 0.198 120.603 120.400 0.008 0.000 2.097 6 K HA -0.094 4.233 4.320 0.011 0.000 0.205 6 K C 2.227 178.839 176.600 0.020 0.000 1.050 6 K CA 1.662 57.955 56.287 0.011 0.000 0.938 6 K CB -0.269 32.244 32.500 0.022 0.000 0.718 6 K HN 0.432 nan 8.250 nan 0.000 0.442 7 T N -0.689 113.902 114.554 0.062 0.000 2.788 7 T HA -0.139 4.217 4.350 0.011 0.000 0.268 7 T C 1.917 176.662 174.700 0.076 0.000 1.044 7 T CA 0.892 63.069 62.100 0.128 0.000 1.139 7 T CB -0.181 68.811 68.868 0.206 0.000 0.867 7 T HN 0.154 nan 8.240 nan 0.000 0.454 8 R N 0.510 121.036 120.500 0.044 0.000 2.096 8 R HA 0.135 4.481 4.340 0.011 0.000 0.235 8 R C 2.507 178.792 176.300 -0.025 0.000 1.127 8 R CA 1.550 57.662 56.100 0.020 0.000 0.968 8 R CB -0.563 29.744 30.300 0.013 0.000 0.861 8 R HN 0.457 nan 8.270 nan 0.000 0.440 9 I N 0.401 120.947 120.570 -0.040 0.000 2.202 9 I HA -0.262 3.915 4.170 0.011 0.000 0.242 9 I C 2.141 178.187 176.117 -0.118 0.000 1.091 9 I CA 1.304 62.567 61.300 -0.062 0.000 1.368 9 I CB -0.181 37.790 38.000 -0.047 0.000 1.058 9 I HN 0.119 nan 8.210 nan 0.000 0.410 10 I N 0.648 121.107 120.570 -0.185 0.000 2.361 10 I HA -0.286 3.891 4.170 0.011 0.000 0.251 10 I C 2.339 178.173 176.117 -0.472 0.000 1.133 10 I CA 1.009 62.090 61.300 -0.365 0.000 1.413 10 I CB -0.592 37.090 38.000 -0.530 0.000 1.073 10 I HN 0.344 nan 8.210 nan 0.000 0.424 11 N N 1.021 119.514 118.700 -0.344 0.000 2.149 11 N HA -0.190 4.556 4.740 0.011 0.000 0.188 11 N C 2.052 177.510 175.510 -0.086 0.000 1.019 11 N CA 2.004 54.972 53.050 -0.137 0.000 0.857 11 N CB -0.069 38.445 38.487 0.044 0.000 0.997 11 N HN 0.426 nan 8.380 nan 0.000 0.426 12 S N -0.183 115.468 115.700 -0.082 0.000 2.428 12 S HA -0.098 4.379 4.470 0.011 0.000 0.230 12 S C 2.122 176.683 174.600 -0.064 0.000 1.014 12 S CA 0.742 58.909 58.200 -0.055 0.000 0.957 12 S CB -0.308 62.865 63.200 -0.045 0.000 0.784 12 S HN 0.408 nan 8.310 nan 0.000 0.499 13 M N 0.482 120.026 119.600 -0.094 0.000 2.175 13 M HA 0.051 4.537 4.480 0.011 0.000 0.264 13 M C 2.026 178.283 176.300 -0.072 0.000 1.063 13 M CA 1.264 56.513 55.300 -0.084 0.000 1.119 13 M CB -0.246 32.294 32.600 -0.101 0.000 1.377 13 M HN 0.436 nan 8.290 nan 0.000 0.415 14 L N 1.152 122.327 121.223 -0.080 0.000 2.083 14 L HA -0.195 4.151 4.340 0.011 0.000 0.209 14 L C 2.377 179.235 176.870 -0.020 0.000 1.083 14 L CA 1.963 56.779 54.840 -0.040 0.000 0.752 14 L CB -0.659 41.390 42.059 -0.016 0.000 0.899 14 L HN 0.612 nan 8.230 nan 0.000 0.433 15 Q N -2.062 117.724 119.800 -0.022 0.000 2.319 15 Q HA 0.229 4.576 4.340 0.011 0.000 0.209 15 Q C 1.643 177.630 176.000 -0.022 0.000 0.884 15 Q CA 0.612 56.407 55.803 -0.013 0.000 0.938 15 Q CB -0.185 28.551 28.738 -0.004 0.000 1.098 15 Q HN 0.400 nan 8.270 nan 0.000 0.517 16 A N 1.200 124.001 122.820 -0.032 0.000 2.209 16 A HA 0.247 4.574 4.320 0.011 0.000 0.212 16 A C 2.183 179.743 177.584 -0.039 0.000 1.158 16 A CA 1.000 53.016 52.037 -0.035 0.000 0.742 16 A CB -0.327 18.648 19.000 -0.042 0.000 0.790 16 A HN 0.482 nan 8.150 nan 0.000 0.472 17 A N 0.007 122.804 122.820 -0.039 0.000 1.929 17 A HA 0.267 4.593 4.320 0.011 0.000 0.216 17 A C 2.411 179.975 177.584 -0.033 0.000 1.176 17 A CA 1.613 53.624 52.037 -0.044 0.000 0.628 17 A CB -1.008 17.968 19.000 -0.040 0.000 0.816 17 A HN 1.162 nan 8.150 nan 0.000 0.444 18 A N -0.549 122.257 122.820 -0.023 0.000 1.879 18 A HA -0.209 4.117 4.320 0.011 0.000 0.234 18 A C 2.379 179.951 177.584 -0.019 0.000 1.742 18 A CA 2.999 55.026 52.037 -0.016 0.000 0.775 18 A CB -1.560 17.433 19.000 -0.013 0.000 0.849 18 A HN 0.983 nan 8.150 nan 0.000 0.487 19 G N -1.286 107.501 108.800 -0.022 0.000 2.486 19 G HA2 0.173 4.140 3.960 0.011 0.000 0.210 19 G HA3 0.173 4.140 3.960 0.011 0.000 0.210 19 G C 0.854 175.738 174.900 -0.027 0.000 1.168 19 G CA 0.653 45.741 45.100 -0.021 0.000 0.820 19 G HN 0.675 nan 8.290 nan 0.000 0.544 20 K N 1.391 121.770 120.400 -0.034 0.000 2.319 20 K HA 0.236 4.562 4.320 0.011 0.000 0.265 20 K C -2.189 174.381 176.600 -0.051 0.000 1.000 20 K CA -1.294 54.968 56.287 -0.040 0.000 0.943 20 K CB 0.642 33.115 32.500 -0.045 0.000 0.950 20 K HN -0.017 nan 8.250 nan 0.000 0.485 21 P HA -0.054 nan 4.420 nan 0.000 0.271 21 P C -0.964 176.270 177.300 -0.110 0.000 1.233 21 P CA -0.437 62.622 63.100 -0.068 0.000 0.789 21 P CB 0.427 32.094 31.700 -0.054 0.000 0.951 22 V N 2.508 122.330 119.914 -0.154 0.000 2.637 22 V HA 0.112 4.238 4.120 0.011 0.000 0.296 22 V C 0.658 176.560 176.094 -0.319 0.000 1.046 22 V CA 0.547 62.676 62.300 -0.284 0.000 1.066 22 V CB -0.111 31.473 31.823 -0.398 0.000 0.968 22 V HN 0.569 nan 8.190 nan 0.000 0.483 23 N N 3.575 122.070 118.700 -0.342 0.000 2.609 23 N HA 0.311 5.058 4.740 0.011 0.000 0.268 23 N C 0.168 175.551 175.510 -0.212 0.000 1.106 23 N CA -0.455 52.458 53.050 -0.229 0.000 0.823 23 N CB 1.010 39.429 38.487 -0.114 0.000 1.263 23 N HN 0.383 nan 8.380 nan 0.000 0.533 24 F N 1.897 121.851 119.950 0.006 0.000 2.234 24 F HA 0.044 4.577 4.527 0.010 0.000 0.299 24 F C 2.335 178.132 175.800 -0.005 0.000 1.087 24 F CA 0.889 58.897 58.000 0.013 0.000 1.340 24 F CB 0.083 39.106 39.000 0.037 0.000 1.031 24 F HN 0.425 nan 8.300 nan 0.000 0.500 25 K N 0.592 121.079 120.400 0.145 0.000 2.057 25 K HA -0.246 4.081 4.320 0.011 0.000 0.207 25 K C 2.182 178.774 176.600 -0.013 0.000 1.049 25 K CA 1.723 58.027 56.287 0.029 0.000 0.931 25 K CB -0.206 32.283 32.500 -0.017 0.000 0.714 25 K HN 0.316 nan 8.250 nan 0.000 0.440 26 E N 0.252 120.441 120.200 -0.017 0.000 2.077 26 E HA -0.209 4.148 4.350 0.011 0.000 0.193 26 E C 2.009 178.594 176.600 -0.026 0.000 0.989 26 E CA 1.316 57.694 56.400 -0.035 0.000 0.800 26 E CB -0.006 29.666 29.700 -0.048 0.000 0.746 26 E HN 0.323 nan 8.360 nan 0.000 0.452 27 M N 0.192 119.789 119.600 -0.005 0.000 2.159 27 M HA -0.140 4.347 4.480 0.011 0.000 0.263 27 M C 2.464 178.776 176.300 0.020 0.000 1.063 27 M CA 1.375 56.681 55.300 0.011 0.000 1.110 27 M CB -0.203 32.426 32.600 0.049 0.000 1.374 27 M HN 0.231 nan 8.290 nan 0.000 0.411 28 A N 0.403 123.242 122.820 0.032 0.000 1.902 28 A HA -0.190 4.136 4.320 0.011 0.000 0.217 28 A C 1.893 179.451 177.584 -0.044 0.000 1.181 28 A CA 1.802 53.838 52.037 -0.002 0.000 0.623 28 A CB -0.681 18.310 19.000 -0.015 0.000 0.818 28 A HN 0.530 nan 8.150 nan 0.000 0.443 29 E N -0.923 119.244 120.200 -0.055 0.000 2.077 29 E HA -0.132 4.225 4.350 0.011 0.000 0.193 29 E C 2.121 178.694 176.600 -0.044 0.000 0.989 29 E CA 1.606 57.969 56.400 -0.062 0.000 0.800 29 E CB -0.320 29.340 29.700 -0.066 0.000 0.746 29 E HN 0.598 nan 8.360 nan 0.000 0.452 30 T N 1.603 116.136 114.554 -0.036 0.000 2.652 30 T HA -0.144 4.212 4.350 0.011 0.000 0.267 30 T C 1.942 176.626 174.700 -0.026 0.000 1.039 30 T CA 0.972 63.051 62.100 -0.034 0.000 1.153 30 T CB -0.237 68.607 68.868 -0.040 0.000 0.863 30 T HN 0.091 nan 8.240 nan 0.000 0.428 31 L N 0.588 121.801 121.223 -0.018 0.000 2.141 31 L HA -0.050 4.297 4.340 0.011 0.000 0.209 31 L C 2.867 179.740 176.870 0.005 0.000 1.094 31 L CA 1.126 55.965 54.840 -0.001 0.000 0.763 31 L CB -0.582 41.486 42.059 0.014 0.000 0.908 31 L HN 0.198 nan 8.230 nan 0.000 0.437 32 R N 0.529 121.020 120.500 -0.014 0.000 2.083 32 R HA -0.207 4.139 4.340 0.011 0.000 0.237 32 R C 1.699 177.994 176.300 -0.008 0.000 1.137 32 R CA 2.234 58.323 56.100 -0.018 0.000 0.951 32 R CB -0.161 30.109 30.300 -0.049 0.000 0.851 32 R HN 0.318 nan 8.270 nan 0.000 0.434 33 D N -0.337 120.053 120.400 -0.016 0.000 2.162 33 D HA -0.069 4.578 4.640 0.011 0.000 0.203 33 D C 1.970 178.266 176.300 -0.006 0.000 0.967 33 D CA 0.853 54.844 54.000 -0.014 0.000 0.840 33 D CB 0.007 40.794 40.800 -0.021 0.000 0.972 33 D HN 0.094 nan 8.370 nan 0.000 0.482 34 V N 0.998 120.909 119.914 -0.004 0.000 2.323 34 V HA -0.131 3.996 4.120 0.011 0.000 0.244 34 V C 2.356 178.462 176.094 0.020 0.000 1.041 34 V CA 1.082 63.383 62.300 0.002 0.000 1.025 34 V CB -0.154 31.665 31.823 -0.007 0.000 0.656 34 V HN 0.174 nan 8.190 nan 0.000 0.451 35 I N -0.912 119.680 120.570 0.036 0.000 2.852 35 I HA 0.037 4.213 4.170 0.011 0.000 0.264 35 I C 0.579 176.726 176.117 0.049 0.000 1.179 35 I CA 0.529 61.870 61.300 0.068 0.000 1.480 35 I CB 0.064 38.134 38.000 0.117 0.000 1.111 35 I HN 0.306 nan 8.210 nan 0.000 0.441 36 D N 1.908 122.325 120.400 0.028 0.000 3.241 36 D HA -0.167 4.480 4.640 0.011 0.000 0.248 36 D C -0.418 175.889 176.300 0.012 0.000 1.093 36 D CA 0.695 54.698 54.000 0.005 0.000 0.940 36 D CB -0.570 40.221 40.800 -0.016 0.000 0.980 36 D HN 0.317 nan 8.370 nan 0.000 0.421 37 S N 1.166 116.893 115.700 0.044 0.000 2.578 37 S HA 0.409 4.885 4.470 0.011 0.000 0.272 37 S C -0.868 173.770 174.600 0.062 0.000 1.145 37 S CA -0.838 57.422 58.200 0.100 0.000 0.835 37 S CB 0.854 64.207 63.200 0.256 0.000 1.104 37 S HN 0.232 nan 8.310 nan 0.000 0.458 38 N N 2.241 120.987 118.700 0.076 0.000 2.492 38 N HA 0.332 5.078 4.740 0.011 0.000 0.260 38 N C -0.672 174.759 175.510 -0.131 0.000 1.215 38 N CA 0.219 53.236 53.050 -0.054 0.000 0.923 38 N CB 0.171 38.681 38.487 0.039 0.000 1.092 38 N HN 0.539 nan 8.380 nan 0.000 0.448 39 I N 2.505 122.841 120.570 -0.389 0.000 2.499 39 I HA 0.368 4.545 4.170 0.011 0.000 0.288 39 I C -0.903 174.908 176.117 -0.511 0.000 1.048 39 I CA -0.432 60.711 61.300 -0.262 0.000 1.062 39 I CB 0.745 38.688 38.000 -0.096 0.000 1.238 39 I HN 0.263 nan 8.210 nan 0.000 0.426 40 F N 5.138 125.176 119.950 0.146 0.000 2.518 40 F HA 0.524 5.057 4.527 0.010 0.000 0.323 40 F C 0.101 175.970 175.800 0.114 0.000 1.129 40 F CA -1.046 57.043 58.000 0.149 0.000 0.920 40 F CB 1.967 41.036 39.000 0.114 0.000 1.160 40 F HN -0.025 nan 8.300 nan 0.000 0.440 41 V N 4.536 124.594 119.914 0.239 0.000 2.347 41 V HA 0.535 4.661 4.120 0.011 0.000 0.280 41 V C -0.382 175.754 176.094 0.071 0.000 1.021 41 V CA -0.710 61.661 62.300 0.117 0.000 0.847 41 V CB 1.391 33.235 31.823 0.035 0.000 0.990 41 V HN 0.556 nan 8.190 nan 0.000 0.444 42 V N 4.042 124.012 119.914 0.094 0.000 2.555 42 V HA 0.553 4.680 4.120 0.011 0.000 0.302 42 V C 0.497 176.615 176.094 0.040 0.000 1.038 42 V CA -0.537 61.824 62.300 0.102 0.000 0.887 42 V CB 2.116 34.085 31.823 0.243 0.000 0.991 42 V HN 0.959 nan 8.190 nan 0.000 0.434 43 S N 4.472 120.178 115.700 0.011 0.000 2.634 43 S HA 0.239 4.715 4.470 0.011 0.000 0.261 43 S C 1.198 175.838 174.600 0.067 0.000 1.271 43 S CA -0.224 57.980 58.200 0.007 0.000 0.985 43 S CB 0.772 63.965 63.200 -0.012 0.000 0.968 43 S HN 0.745 nan 8.310 nan 0.000 0.568 44 R N 0.799 121.344 120.500 0.075 0.000 2.120 44 R HA -0.007 4.339 4.340 0.011 0.000 0.234 44 R C 1.493 177.838 176.300 0.074 0.000 1.123 44 R CA 1.239 57.409 56.100 0.117 0.000 0.975 44 R CB -0.419 29.961 30.300 0.133 0.000 0.866 44 R HN 0.749 nan 8.270 nan 0.000 0.446 45 R N -0.709 119.816 120.500 0.042 0.000 2.335 45 R HA 0.089 4.436 4.340 0.011 0.000 0.223 45 R C 0.795 177.129 176.300 0.058 0.000 0.940 45 R CA 0.565 56.678 56.100 0.021 0.000 1.086 45 R CB 0.325 30.627 30.300 0.004 0.000 1.073 45 R HN 0.489 nan 8.270 nan 0.000 0.504 46 G N 1.928 110.789 108.800 0.101 0.000 2.157 46 G HA2 -0.333 3.634 3.960 0.011 0.000 0.248 46 G HA3 -0.333 3.634 3.960 0.011 0.000 0.248 46 G C 0.048 175.039 174.900 0.153 0.000 0.979 46 G CA 0.101 45.315 45.100 0.189 0.000 0.650 46 G HN 0.351 nan 8.290 nan 0.000 0.529 47 K N 0.378 120.819 120.400 0.068 0.000 2.249 47 K HA 0.554 4.880 4.320 0.011 0.000 0.280 47 K C 0.499 177.097 176.600 -0.004 0.000 1.033 47 K CA -0.926 55.370 56.287 0.015 0.000 0.946 47 K CB 0.467 32.967 32.500 0.000 0.000 1.005 47 K HN 0.194 nan 8.250 nan 0.000 0.469 48 L N 6.291 127.493 121.223 -0.036 0.000 2.433 48 L HA 0.078 4.424 4.340 0.011 0.000 0.275 48 L C 0.217 177.075 176.870 -0.020 0.000 1.128 48 L CA 0.602 55.425 54.840 -0.028 0.000 0.875 48 L CB 0.346 42.366 42.059 -0.066 0.000 1.171 48 L HN 0.848 nan 8.230 nan 0.000 0.463 49 L N 4.608 125.789 121.223 -0.071 0.000 2.357 49 L HA 0.458 4.805 4.340 0.011 0.000 0.211 49 L C 0.988 177.859 176.870 0.001 0.000 1.075 49 L CA 0.440 55.163 54.840 -0.197 0.000 0.830 49 L CB -0.169 41.452 42.059 -0.729 0.000 0.996 49 L HN 0.814 nan 8.230 nan 0.000 0.467 50 G N -1.010 107.849 108.800 0.099 0.000 2.519 50 G HA2 0.447 4.414 3.960 0.011 0.000 0.292 50 G HA3 0.447 4.414 3.960 0.011 0.000 0.292 50 G C -2.150 172.920 174.900 0.284 0.000 1.507 50 G CA -0.369 44.859 45.100 0.213 0.000 0.806 50 G HN 0.018 nan 8.290 nan 0.000 0.523 51 Y N -1.723 118.593 120.300 0.027 0.000 2.656 51 Y HA 0.865 5.421 4.550 0.010 0.000 0.334 51 Y C -0.756 175.073 175.900 -0.120 0.000 1.179 51 Y CA -1.093 56.962 58.100 -0.075 0.000 1.050 51 Y CB 1.702 40.159 38.460 -0.004 0.000 1.308 51 Y HN 1.004 nan 8.280 nan 0.000 0.456 52 S N 1.714 117.238 115.700 -0.294 0.000 2.543 52 S HA 0.716 5.193 4.470 0.011 0.000 0.271 52 S C -1.851 172.621 174.600 -0.214 0.000 1.148 52 S CA -0.569 57.447 58.200 -0.308 0.000 0.914 52 S CB 0.971 64.045 63.200 -0.210 0.000 1.096 52 S HN 0.681 nan 8.310 nan 0.000 0.471 53 I N 4.515 125.016 120.570 -0.116 0.000 2.433 53 I HA 0.416 4.593 4.170 0.011 0.000 0.292 53 I C 0.333 176.437 176.117 -0.022 0.000 1.001 53 I CA -0.585 60.694 61.300 -0.036 0.000 1.119 53 I CB 1.929 39.983 38.000 0.090 0.000 1.289 53 I HN 0.772 nan 8.210 nan 0.000 0.438 54 N N 5.455 124.149 118.700 -0.009 0.000 2.171 54 N HA 0.031 4.777 4.740 0.011 0.000 0.212 54 N C -0.535 174.984 175.510 0.015 0.000 1.184 54 N CA -0.220 52.829 53.050 -0.002 0.000 0.888 54 N CB 0.695 39.175 38.487 -0.012 0.000 1.038 54 N HN 0.700 nan 8.380 nan 0.000 0.517 55 Q N 0.153 119.974 119.800 0.036 0.000 2.406 55 Q HA 0.268 4.614 4.340 0.011 0.000 0.244 55 Q C -1.364 174.678 176.000 0.070 0.000 0.884 55 Q CA -0.726 55.103 55.803 0.044 0.000 0.813 55 Q CB 1.081 29.841 28.738 0.036 0.000 1.368 55 Q HN -0.098 nan 8.270 nan 0.000 0.439 56 Q N 2.906 122.744 119.800 0.063 0.000 2.300 56 Q HA 0.316 4.663 4.340 0.011 0.000 0.280 56 Q C -0.449 175.595 176.000 0.073 0.000 1.033 56 Q CA 0.664 56.512 55.803 0.075 0.000 0.903 56 Q CB 0.830 29.603 28.738 0.057 0.000 1.195 56 Q HN 0.640 nan 8.270 nan 0.000 0.386 57 I N 1.407 122.030 120.570 0.088 0.000 2.499 57 I HA 0.158 4.335 4.170 0.011 0.000 0.288 57 I C 0.236 176.387 176.117 0.056 0.000 1.048 57 I CA -0.628 60.718 61.300 0.076 0.000 1.062 57 I CB 2.050 40.112 38.000 0.102 0.000 1.238 57 I HN 0.486 nan 8.210 nan 0.000 0.426 58 E N 6.635 126.858 120.200 0.039 0.000 2.220 58 E HA 0.070 4.426 4.350 0.011 0.000 0.272 58 E C -0.764 175.843 176.600 0.012 0.000 1.099 58 E CA 0.153 56.566 56.400 0.022 0.000 0.907 58 E CB 0.454 30.165 29.700 0.018 0.000 1.022 58 E HN 0.482 nan 8.360 nan 0.000 0.428 59 N N 4.842 123.537 118.700 -0.008 0.000 2.699 59 N HA 0.024 4.770 4.740 0.011 0.000 0.271 59 N C -0.641 174.830 175.510 -0.066 0.000 1.216 59 N CA -0.374 52.656 53.050 -0.033 0.000 0.844 59 N CB 1.121 39.585 38.487 -0.038 0.000 1.462 59 N HN 0.434 nan 8.380 nan 0.000 0.555 60 D N 1.329 121.693 120.400 -0.060 0.000 2.178 60 D HA -0.155 4.492 4.640 0.011 0.000 0.201 60 D C 1.657 177.885 176.300 -0.119 0.000 0.980 60 D CA 0.965 54.920 54.000 -0.074 0.000 0.842 60 D CB 0.516 41.285 40.800 -0.053 0.000 0.948 60 D HN 0.473 nan 8.370 nan 0.000 0.472 61 R N 0.522 120.940 120.500 -0.136 0.000 2.066 61 R HA -0.024 4.322 4.340 0.011 0.000 0.232 61 R C 2.068 178.212 176.300 -0.260 0.000 1.131 61 R CA 1.056 57.033 56.100 -0.205 0.000 0.955 61 R CB -0.488 29.690 30.300 -0.205 0.000 0.851 61 R HN 0.028 nan 8.270 nan 0.000 0.432 62 M N 0.397 119.850 119.600 -0.245 0.000 2.132 62 M HA -0.061 4.426 4.480 0.011 0.000 0.263 62 M C 1.987 178.086 176.300 -0.334 0.000 1.065 62 M CA 1.495 56.584 55.300 -0.352 0.000 1.122 62 M CB -0.805 31.583 32.600 -0.353 0.000 1.365 62 M HN 0.016 nan 8.290 nan 0.000 0.411 63 K N 0.940 121.210 120.400 -0.217 0.000 2.032 63 K HA -0.163 4.164 4.320 0.011 0.000 0.209 63 K C 1.985 178.465 176.600 -0.200 0.000 1.048 63 K CA 1.655 57.839 56.287 -0.172 0.000 0.927 63 K CB -0.328 32.110 32.500 -0.104 0.000 0.712 63 K HN 0.205 nan 8.250 nan 0.000 0.441 64 K N -0.202 120.076 120.400 -0.204 0.000 2.057 64 K HA -0.143 4.183 4.320 0.011 0.000 0.207 64 K C 2.135 178.571 176.600 -0.273 0.000 1.049 64 K CA 1.548 57.715 56.287 -0.201 0.000 0.931 64 K CB -0.188 32.204 32.500 -0.180 0.000 0.714 64 K HN 0.207 nan 8.250 nan 0.000 0.440 65 M N 1.342 120.699 119.600 -0.405 0.000 2.080 65 M HA -0.194 4.293 4.480 0.011 0.000 0.260 65 M C 1.871 177.896 176.300 -0.458 0.000 1.068 65 M CA 1.577 56.528 55.300 -0.583 0.000 1.109 65 M CB -0.512 31.445 32.600 -1.073 0.000 1.342 65 M HN 0.236 nan 8.290 nan 0.000 0.405 66 L N -0.035 120.937 121.223 -0.418 0.000 2.012 66 L HA -0.251 4.096 4.340 0.011 0.000 0.210 66 L C 2.307 179.043 176.870 -0.224 0.000 1.073 66 L CA 1.671 56.295 54.840 -0.360 0.000 0.748 66 L CB -0.798 41.036 42.059 -0.374 0.000 0.891 66 L HN 0.367 nan 8.230 nan 0.000 0.431 67 E N -0.095 119.996 120.200 -0.181 0.000 2.077 67 E HA -0.211 4.145 4.350 0.011 0.000 0.193 67 E C 1.548 178.084 176.600 -0.107 0.000 0.989 67 E CA 1.294 57.624 56.400 -0.116 0.000 0.800 67 E CB -0.021 29.620 29.700 -0.099 0.000 0.746 67 E HN 0.472 nan 8.360 nan 0.000 0.452 68 D N -0.215 120.100 120.400 -0.141 0.000 2.323 68 D HA 0.010 4.656 4.640 0.011 0.000 0.209 68 D C 0.159 176.391 176.300 -0.114 0.000 0.973 68 D CA 0.211 54.140 54.000 -0.118 0.000 0.874 68 D CB 0.172 40.895 40.800 -0.130 0.000 0.930 68 D HN 0.026 nan 8.370 nan 0.000 0.521 69 R N -0.229 120.183 120.500 -0.146 0.000 3.641 69 R HA -0.226 4.121 4.340 0.011 0.000 0.286 69 R C -0.221 176.003 176.300 -0.127 0.000 1.153 69 R CA 0.534 56.560 56.100 -0.124 0.000 0.775 69 R CB -1.926 28.341 30.300 -0.054 0.000 1.215 69 R HN 0.268 nan 8.270 nan 0.000 0.474 70 Q N -0.649 119.034 119.800 -0.195 0.000 2.541 70 Q HA 0.352 4.699 4.340 0.011 0.000 0.259 70 Q C -1.525 174.350 176.000 -0.209 0.000 0.974 70 Q CA -0.494 55.230 55.803 -0.133 0.000 0.955 70 Q CB 0.871 29.574 28.738 -0.057 0.000 1.517 70 Q HN 0.057 nan 8.270 nan 0.000 0.412 71 F N 3.723 123.634 119.950 -0.065 0.000 2.410 71 F HA 0.537 5.070 4.527 0.009 0.000 0.334 71 F C -1.557 174.229 175.800 -0.024 0.000 1.134 71 F CA -1.523 56.433 58.000 -0.074 0.000 1.227 71 F CB 0.545 39.538 39.000 -0.012 0.000 1.194 71 F HN 0.456 nan 8.300 nan 0.000 0.571 72 P HA -0.002 nan 4.420 nan 0.000 0.272 72 P C 0.695 178.128 177.300 0.222 0.000 1.230 72 P CA -0.142 63.074 63.100 0.193 0.000 0.788 72 P CB 0.596 32.434 31.700 0.230 0.000 0.949 73 E N 1.609 121.885 120.200 0.125 0.000 2.114 73 E HA -0.283 4.074 4.350 0.011 0.000 0.199 73 E C 1.537 178.164 176.600 0.046 0.000 1.008 73 E CA 1.824 58.264 56.400 0.067 0.000 0.810 73 E CB -0.095 29.621 29.700 0.025 0.000 0.739 73 E HN 0.544 nan 8.360 nan 0.000 0.456 74 E N -1.145 119.085 120.200 0.049 0.000 2.077 74 E HA -0.186 4.171 4.350 0.011 0.000 0.193 74 E C 2.053 178.559 176.600 -0.157 0.000 0.989 74 E CA 0.984 57.336 56.400 -0.080 0.000 0.800 74 E CB -0.135 29.481 29.700 -0.140 0.000 0.746 74 E HN 0.324 nan 8.360 nan 0.000 0.452 75 Y N 0.362 120.627 120.300 -0.059 0.000 2.242 75 Y HA -0.161 4.395 4.550 0.010 0.000 0.291 75 Y C 2.656 178.431 175.900 -0.209 0.000 1.137 75 Y CA 1.601 59.622 58.100 -0.130 0.000 1.181 75 Y CB -0.532 37.871 38.460 -0.095 0.000 0.989 75 Y HN 0.060 nan 8.280 nan 0.000 0.527 76 T N 0.062 114.644 114.554 0.047 0.000 2.746 76 T HA -0.226 4.130 4.350 0.011 0.000 0.267 76 T C 1.926 176.617 174.700 -0.016 0.000 1.039 76 T CA 1.679 63.788 62.100 0.015 0.000 1.142 76 T CB -0.213 68.697 68.868 0.070 0.000 0.866 76 T HN 0.271 nan 8.240 nan 0.000 0.444 77 K N 0.977 121.343 120.400 -0.056 0.000 2.026 77 K HA -0.162 4.164 4.320 0.011 0.000 0.208 77 K C 2.075 178.616 176.600 -0.098 0.000 1.048 77 K CA 1.488 57.733 56.287 -0.070 0.000 0.929 77 K CB -0.134 32.305 32.500 -0.102 0.000 0.713 77 K HN 0.153 nan 8.250 nan 0.000 0.439 78 N N 1.226 119.762 118.700 -0.273 0.000 2.069 78 N HA -0.172 4.574 4.740 0.011 0.000 0.191 78 N C 1.943 177.200 175.510 -0.421 0.000 1.031 78 N CA 1.232 53.943 53.050 -0.565 0.000 0.852 78 N CB -0.403 37.387 38.487 -1.161 0.000 1.018 78 N HN 0.208 nan 8.380 nan 0.000 0.423 79 L N -0.446 120.668 121.223 -0.182 0.000 2.042 79 L HA -0.148 4.198 4.340 0.011 0.000 0.210 79 L C 2.184 179.083 176.870 0.048 0.000 1.076 79 L CA 0.998 55.852 54.840 0.025 0.000 0.749 79 L CB -0.456 41.611 42.059 0.013 0.000 0.893 79 L HN 0.072 nan 8.230 nan 0.000 0.432 80 F N 0.800 120.702 119.950 -0.080 0.000 2.202 80 F HA -0.214 4.318 4.527 0.008 0.000 0.301 80 F C 2.281 178.046 175.800 -0.058 0.000 1.082 80 F CA 1.436 59.404 58.000 -0.053 0.000 1.313 80 F CB -0.190 38.778 39.000 -0.054 0.000 1.024 80 F HN 0.132 nan 8.300 nan 0.000 0.495 81 N N 0.359 119.057 118.700 -0.004 0.000 2.521 81 N HA -0.022 4.724 4.740 0.011 0.000 0.188 81 N C -0.222 175.226 175.510 -0.104 0.000 1.146 81 N CA 0.262 53.263 53.050 -0.081 0.000 0.893 81 N CB 0.243 38.685 38.487 -0.074 0.000 0.975 81 N HN 0.004 nan 8.380 nan 0.000 0.451 82 V N 3.866 123.733 119.914 -0.078 0.000 2.387 82 V HA 0.094 4.221 4.120 0.011 0.000 0.260 82 V C -1.247 174.794 176.094 -0.088 0.000 1.054 82 V CA -0.810 61.474 62.300 -0.026 0.000 0.967 82 V CB 1.313 33.179 31.823 0.071 0.000 1.036 82 V HN 0.092 nan 8.190 nan 0.000 0.481 83 P HA 0.065 nan 4.420 nan 0.000 0.235 83 P C 0.212 177.466 177.300 -0.077 0.000 1.177 83 P CA 0.581 63.613 63.100 -0.114 0.000 0.785 83 P CB 0.626 32.269 31.700 -0.096 0.000 0.885 84 E N -2.293 117.878 120.200 -0.049 0.000 2.445 84 E HA 0.318 4.674 4.350 0.011 0.000 0.279 84 E C -1.147 175.438 176.600 -0.024 0.000 1.018 84 E CA -0.899 55.480 56.400 -0.034 0.000 0.816 84 E CB 0.100 29.782 29.700 -0.030 0.000 1.356 84 E HN -0.391 nan 8.360 nan 0.000 0.462 85 T N 1.367 115.908 114.554 -0.022 0.000 2.866 85 T HA 0.105 4.461 4.350 0.011 0.000 0.293 85 T C -0.214 174.465 174.700 -0.034 0.000 1.005 85 T CA 0.529 62.612 62.100 -0.028 0.000 1.162 85 T CB 0.280 69.131 68.868 -0.027 0.000 0.968 85 T HN 0.395 nan 8.240 nan 0.000 0.530 86 S N 2.707 118.380 115.700 -0.046 0.000 2.596 86 S HA 0.574 5.051 4.470 0.011 0.000 0.318 86 S C -0.145 174.391 174.600 -0.107 0.000 1.097 86 S CA -0.893 57.270 58.200 -0.061 0.000 1.080 86 S CB 0.475 63.652 63.200 -0.039 0.000 0.991 86 S HN 0.801 nan 8.310 nan 0.000 0.471 87 S N 3.661 119.301 115.700 -0.101 0.000 2.621 87 S HA 0.574 5.051 4.470 0.011 0.000 0.302 87 S C -0.044 174.510 174.600 -0.077 0.000 1.093 87 S CA -0.789 57.342 58.200 -0.116 0.000 1.017 87 S CB 0.536 63.699 63.200 -0.061 0.000 1.077 87 S HN 0.893 nan 8.310 nan 0.000 0.517 88 N N -0.214 118.478 118.700 -0.014 0.000 2.738 88 N HA -0.131 4.616 4.740 0.011 0.000 0.249 88 N C -1.013 174.452 175.510 -0.075 0.000 1.047 88 N CA 0.353 53.436 53.050 0.055 0.000 0.707 88 N CB -1.508 37.028 38.487 0.081 0.000 0.937 88 N HN 0.598 nan 8.380 nan 0.000 0.545 89 L N 0.646 121.748 121.223 -0.202 0.000 2.349 89 L HA 0.422 4.769 4.340 0.011 0.000 0.275 89 L C 0.628 177.324 176.870 -0.290 0.000 1.115 89 L CA -0.202 54.367 54.840 -0.452 0.000 0.820 89 L CB 0.551 41.983 42.059 -1.045 0.000 1.135 89 L HN 0.279 nan 8.230 nan 0.000 0.445 90 D N 1.585 121.856 120.400 -0.215 0.000 2.752 90 D HA 0.203 4.850 4.640 0.011 0.000 0.313 90 D C 0.832 177.151 176.300 0.032 0.000 1.225 90 D CA -0.749 53.240 54.000 -0.018 0.000 0.976 90 D CB 0.438 41.243 40.800 0.009 0.000 1.443 90 D HN 0.395 nan 8.370 nan 0.000 0.515 91 I N -1.958 118.657 120.570 0.076 0.000 2.236 91 I HA -0.201 3.975 4.170 0.011 0.000 0.249 91 I C 0.655 176.802 176.117 0.049 0.000 1.102 91 I CA 1.380 62.727 61.300 0.079 0.000 1.365 91 I CB -0.683 37.354 38.000 0.061 0.000 1.051 91 I HN 0.124 nan 8.210 nan 0.000 0.420 92 N N 1.220 119.934 118.700 0.023 0.000 2.314 92 N HA 0.131 4.877 4.740 0.011 0.000 0.200 92 N C 0.313 175.819 175.510 -0.006 0.000 1.135 92 N CA 0.113 53.170 53.050 0.011 0.000 0.835 92 N CB 0.175 38.667 38.487 0.008 0.000 0.989 92 N HN 0.303 nan 8.380 nan 0.000 0.478 93 S N 1.533 117.217 115.700 -0.028 0.000 2.576 93 S HA 0.023 4.499 4.470 0.011 0.000 0.272 93 S C 0.802 175.381 174.600 -0.035 0.000 1.352 93 S CA -0.130 58.029 58.200 -0.069 0.000 1.021 93 S CB 0.831 63.924 63.200 -0.179 0.000 0.887 93 S HN 0.305 nan 8.310 nan 0.000 0.542 97 A N 1.936 124.849 122.820 0.155 0.000 2.812 97 A HA 0.651 4.977 4.320 0.011 0.000 0.294 97 A C -0.963 176.690 177.584 0.114 0.000 1.014 97 A CA -0.310 51.788 52.037 0.102 0.000 1.024 97 A CB -0.369 18.648 19.000 0.028 0.000 1.162 97 A HN 0.453 nan 8.150 nan 0.000 0.511 98 F N 1.800 121.782 119.950 0.053 0.000 2.420 98 F HA 0.472 5.005 4.527 0.010 0.000 0.342 98 F C -1.928 173.878 175.800 0.010 0.000 1.113 98 F CA -2.497 55.529 58.000 0.043 0.000 1.059 98 F CB 1.540 40.638 39.000 0.164 0.000 1.128 98 F HN 0.155 nan 8.300 nan 0.000 0.475 99 P HA -0.008 nan 4.420 nan 0.000 0.267 99 P C 0.943 178.285 177.300 0.069 0.000 1.200 99 P CA 0.076 63.190 63.100 0.022 0.000 0.772 99 P CB 0.997 32.662 31.700 -0.058 0.000 0.855 100 V N 2.524 122.474 119.914 0.060 0.000 2.439 100 V HA -0.266 3.861 4.120 0.011 0.000 0.253 100 V C 2.472 178.599 176.094 0.056 0.000 1.074 100 V CA 2.377 64.718 62.300 0.068 0.000 1.076 100 V CB -1.267 30.585 31.823 0.047 0.000 0.664 100 V HN 0.675 nan 8.190 nan 0.000 0.461 101 E N 0.263 120.478 120.200 0.025 0.000 2.268 101 E HA -0.196 4.161 4.350 0.011 0.000 0.195 101 E C 1.101 177.712 176.600 0.019 0.000 0.995 101 E CA 1.250 57.660 56.400 0.017 0.000 0.836 101 E CB -0.429 29.267 29.700 -0.007 0.000 0.763 101 E HN 0.602 nan 8.360 nan 0.000 0.491 102 N N 0.670 119.359 118.700 -0.019 0.000 2.230 102 N HA 0.111 4.858 4.740 0.011 0.000 0.202 102 N C 0.856 176.426 175.510 0.099 0.000 1.119 102 N CA 0.008 53.015 53.050 -0.071 0.000 0.851 102 N CB 0.309 38.542 38.487 -0.423 0.000 0.990 102 N HN 0.166 nan 8.380 nan 0.000 0.497 103 R N 0.831 121.388 120.500 0.094 0.000 2.313 103 R HA -0.011 4.335 4.340 0.011 0.000 0.199 103 R C 0.723 177.008 176.300 -0.024 0.000 0.958 103 R CA 0.387 56.520 56.100 0.055 0.000 1.047 103 R CB 0.078 30.508 30.300 0.217 0.000 0.955 103 R HN 0.281 nan 8.270 nan 0.000 0.481 104 D N 0.690 121.097 120.400 0.012 0.000 2.309 104 D HA -0.183 4.464 4.640 0.011 0.000 0.212 104 D C 1.667 177.896 176.300 -0.118 0.000 0.968 104 D CA 0.469 54.465 54.000 -0.007 0.000 0.882 104 D CB -0.045 40.780 40.800 0.042 0.000 0.918 104 D HN 0.154 nan 8.370 nan 0.000 0.503 105 L N -0.213 120.843 121.223 -0.278 0.000 2.187 105 L HA -0.042 4.304 4.340 0.011 0.000 0.213 105 L C 1.082 177.607 176.870 -0.574 0.000 1.100 105 L CA 1.397 55.920 54.840 -0.528 0.000 0.765 105 L CB -0.588 40.962 42.059 -0.849 0.000 0.904 105 L HN -0.009 nan 8.230 nan 0.000 0.437 106 F N -1.840 118.068 119.950 -0.071 0.000 2.772 106 F HA 0.245 4.777 4.527 0.010 0.000 0.302 106 F C 1.831 177.617 175.800 -0.022 0.000 1.136 106 F CA -0.406 57.556 58.000 -0.064 0.000 1.322 106 F CB -0.409 38.531 39.000 -0.100 0.000 0.967 106 F HN 0.020 nan 8.300 nan 0.000 0.513 107 Q N 1.569 121.413 119.800 0.072 0.000 2.096 107 Q HA -0.129 4.217 4.340 0.011 0.000 0.208 107 Q C 0.878 176.920 176.000 0.070 0.000 0.993 107 Q CA 1.603 57.441 55.803 0.058 0.000 0.862 107 Q CB 0.018 28.767 28.738 0.019 0.000 0.915 107 Q HN 0.499 nan 8.270 nan 0.000 0.416 108 A N -1.383 121.481 122.820 0.074 0.000 2.498 108 A HA 0.642 4.968 4.320 0.011 0.000 0.298 108 A C 0.027 177.667 177.584 0.093 0.000 1.075 108 A CA -0.146 51.933 52.037 0.070 0.000 0.714 108 A CB 1.291 20.322 19.000 0.051 0.000 1.299 108 A HN 0.368 nan 8.150 nan 0.000 0.407 109 G N -0.809 108.041 108.800 0.084 0.000 2.645 109 G HA2 0.007 3.974 3.960 0.011 0.000 0.246 109 G HA3 0.007 3.974 3.960 0.011 0.000 0.246 109 G C -0.594 174.376 174.900 0.117 0.000 1.322 109 G CA 0.097 45.255 45.100 0.097 0.000 0.898 109 G HN 1.402 nan 8.290 nan 0.000 0.573 110 L N 0.141 121.457 121.223 0.156 0.000 2.362 110 L HA 0.670 5.016 4.340 0.011 0.000 0.275 110 L C 0.144 177.198 176.870 0.306 0.000 0.998 110 L CA -0.733 54.227 54.840 0.199 0.000 0.820 110 L CB 2.504 44.687 42.059 0.208 0.000 1.270 110 L HN 0.698 nan 8.230 nan 0.000 0.415 111 T N 0.577 115.243 114.554 0.187 0.000 2.841 111 T HA 0.527 4.883 4.350 0.011 0.000 0.283 111 T C -0.412 174.235 174.700 -0.088 0.000 1.000 111 T CA -0.491 61.688 62.100 0.131 0.000 0.977 111 T CB 1.913 70.925 68.868 0.240 0.000 0.979 111 T HN 0.434 nan 8.240 nan 0.000 0.446 112 T N 3.055 117.445 114.554 -0.274 0.000 2.824 112 T HA 0.588 4.945 4.350 0.011 0.000 0.282 112 T C -0.315 174.278 174.700 -0.177 0.000 0.993 112 T CA -0.481 61.390 62.100 -0.381 0.000 0.967 112 T CB 0.594 68.940 68.868 -0.870 0.000 0.960 112 T HN 0.416 nan 8.240 nan 0.000 0.441 113 I N 3.181 123.694 120.570 -0.094 0.000 2.362 113 I HA 0.483 4.659 4.170 0.011 0.000 0.289 113 I C -0.646 175.460 176.117 -0.020 0.000 0.994 113 I CA -0.921 60.376 61.300 -0.007 0.000 1.158 113 I CB 1.640 39.676 38.000 0.061 0.000 1.315 113 I HN 0.244 nan 8.210 nan 0.000 0.451 114 V N 8.148 128.062 119.914 -0.001 0.000 2.376 114 V HA 0.316 4.442 4.120 0.011 0.000 0.287 114 V C -2.326 173.781 176.094 0.022 0.000 1.015 114 V CA -1.945 60.356 62.300 0.002 0.000 0.834 114 V CB 1.528 33.352 31.823 0.001 0.000 1.001 114 V HN 0.544 nan 8.190 nan 0.000 0.428 115 P HA 0.165 nan 4.420 nan 0.000 0.265 115 P C -0.377 176.936 177.300 0.023 0.000 1.193 115 P CA 0.296 63.399 63.100 0.005 0.000 0.765 115 P CB 0.458 32.139 31.700 -0.031 0.000 0.823 116 I N 4.790 125.382 120.570 0.037 0.000 2.304 116 I HA 0.300 4.476 4.170 0.011 0.000 0.291 116 I C 0.342 176.486 176.117 0.045 0.000 1.018 116 I CA -0.119 61.212 61.300 0.052 0.000 1.260 116 I CB 0.290 38.331 38.000 0.069 0.000 1.390 116 I HN 0.148 nan 8.210 nan 0.000 0.475 117 I N 5.416 126.011 120.570 0.042 0.000 2.465 117 I HA 0.687 4.863 4.170 0.011 0.000 0.291 117 I C 0.185 176.329 176.117 0.046 0.000 1.014 117 I CA -0.318 61.002 61.300 0.034 0.000 1.093 117 I CB 2.142 40.150 38.000 0.013 0.000 1.267 117 I HN 0.632 nan 8.210 nan 0.000 0.431 118 G N 2.503 111.332 108.800 0.048 0.000 2.753 118 G HA2 0.494 4.460 3.960 0.011 0.000 0.297 118 G HA3 0.494 4.460 3.960 0.011 0.000 0.297 118 G C 0.176 175.103 174.900 0.045 0.000 1.430 118 G CA -0.200 44.930 45.100 0.051 0.000 1.040 118 G HN 0.983 nan 8.290 nan 0.000 0.530 119 G N -0.198 108.625 108.800 0.039 0.000 2.341 119 G HA2 0.205 4.171 3.960 0.011 0.000 0.292 119 G HA3 0.205 4.171 3.960 0.011 0.000 0.292 119 G C 1.581 176.499 174.900 0.030 0.000 1.021 119 G CA 1.433 46.553 45.100 0.033 0.000 0.905 119 G HN 2.674 nan 8.290 nan 0.000 0.508 120 G N -1.765 107.050 108.800 0.026 0.000 2.166 120 G HA2 -0.252 3.714 3.960 0.011 0.000 0.260 120 G HA3 -0.252 3.714 3.960 0.011 0.000 0.260 120 G C 0.098 175.013 174.900 0.025 0.000 0.986 120 G CA 1.057 46.169 45.100 0.021 0.000 0.683 120 G HN 0.959 nan 8.290 nan 0.000 0.527 121 E N -0.760 119.461 120.200 0.035 0.000 2.256 121 E HA 0.480 4.836 4.350 0.011 0.000 0.267 121 E C -0.012 176.618 176.600 0.050 0.000 0.892 121 E CA -1.290 55.140 56.400 0.050 0.000 0.775 121 E CB 1.478 31.215 29.700 0.061 0.000 1.207 121 E HN 0.138 nan 8.360 nan 0.000 0.420 122 R N 2.396 122.934 120.500 0.063 0.000 2.345 122 R HA 0.100 4.446 4.340 0.011 0.000 0.331 122 R C 0.414 176.783 176.300 0.114 0.000 1.067 122 R CA 0.319 56.457 56.100 0.064 0.000 0.962 122 R CB -0.619 29.698 30.300 0.029 0.000 0.987 122 R HN 0.548 nan 8.270 nan 0.000 0.451 123 L N 2.434 123.708 121.223 0.086 0.000 2.513 123 L HA 0.407 4.753 4.340 0.011 0.000 0.222 123 L C 1.147 178.065 176.870 0.080 0.000 1.096 123 L CA 0.486 55.377 54.840 0.086 0.000 0.857 123 L CB 0.182 42.289 42.059 0.080 0.000 1.026 123 L HN 0.875 nan 8.230 nan 0.000 0.469 124 G N -0.998 107.852 108.800 0.082 0.000 2.336 124 G HA2 0.284 4.251 3.960 0.011 0.000 0.286 124 G HA3 0.284 4.251 3.960 0.011 0.000 0.286 124 G C -1.372 173.574 174.900 0.076 0.000 1.269 124 G CA -0.434 44.712 45.100 0.077 0.000 0.873 124 G HN -0.228 nan 8.290 nan 0.000 0.494 125 T N 0.298 114.901 114.554 0.082 0.000 2.971 125 T HA 0.529 4.885 4.350 0.011 0.000 0.304 125 T C -1.307 173.457 174.700 0.106 0.000 1.038 125 T CA -0.356 61.797 62.100 0.087 0.000 1.007 125 T CB 1.905 70.829 68.868 0.095 0.000 1.055 125 T HN 0.749 nan 8.240 nan 0.000 0.451 126 L N 4.339 125.619 121.223 0.095 0.000 2.257 126 L HA 0.624 4.970 4.340 0.011 0.000 0.290 126 L C -1.031 175.912 176.870 0.121 0.000 1.044 126 L CA -0.333 54.574 54.840 0.112 0.000 0.810 126 L CB 0.077 42.186 42.059 0.084 0.000 1.193 126 L HN 0.614 nan 8.230 nan 0.000 0.425 127 I N 6.146 126.837 120.570 0.202 0.000 2.354 127 I HA 0.342 4.518 4.170 0.011 0.000 0.292 127 I C -0.921 175.370 176.117 0.290 0.000 0.989 127 I CA -0.615 60.823 61.300 0.229 0.000 1.188 127 I CB 1.453 39.624 38.000 0.285 0.000 1.342 127 I HN 0.427 nan 8.210 nan 0.000 0.457 128 L N 6.179 127.489 121.223 0.144 0.000 2.346 128 L HA 0.606 4.953 4.340 0.011 0.000 0.276 128 L C -0.046 176.987 176.870 0.271 0.000 1.006 128 L CA -0.135 54.802 54.840 0.162 0.000 0.817 128 L CB 1.952 43.987 42.059 -0.040 0.000 1.272 128 L HN 0.645 nan 8.230 nan 0.000 0.421 129 S N 2.049 118.008 115.700 0.431 0.000 2.541 129 S HA 0.878 5.355 4.470 0.011 0.000 0.280 129 S C -0.718 174.109 174.600 0.378 0.000 1.112 129 S CA -1.059 57.406 58.200 0.443 0.000 0.925 129 S CB 2.139 65.571 63.200 0.385 0.000 1.067 129 S HN 0.577 nan 8.310 nan 0.000 0.479 130 R N 0.773 121.452 120.500 0.297 0.000 2.795 130 R HA 0.476 4.823 4.340 0.011 0.000 0.275 130 R C 0.446 176.794 176.300 0.080 0.000 0.981 130 R CA -0.948 55.207 56.100 0.092 0.000 0.917 130 R CB 1.492 31.707 30.300 -0.142 0.000 1.202 130 R HN 0.565 nan 8.270 nan 0.000 0.469 131 L N 1.848 123.098 121.223 0.044 0.000 2.017 131 L HA -0.198 4.149 4.340 0.011 0.000 0.208 131 L C 1.548 178.433 176.870 0.024 0.000 1.073 131 L CA 2.181 57.046 54.840 0.042 0.000 0.745 131 L CB -0.050 42.027 42.059 0.029 0.000 0.894 131 L HN 0.793 nan 8.230 nan 0.000 0.432 132 Q N -3.643 116.152 119.800 -0.008 0.000 2.104 132 Q HA 0.187 4.534 4.340 0.011 0.000 0.240 132 Q C -0.512 175.460 176.000 -0.047 0.000 0.743 132 Q CA -0.323 55.471 55.803 -0.016 0.000 0.920 132 Q CB 0.264 28.995 28.738 -0.011 0.000 1.198 132 Q HN 0.251 nan 8.270 nan 0.000 0.465 133 D N 2.834 123.175 120.400 -0.098 0.000 2.277 133 D HA 0.160 4.806 4.640 0.011 0.000 0.249 133 D C -0.366 175.798 176.300 -0.227 0.000 1.134 133 D CA -0.014 53.901 54.000 -0.142 0.000 0.863 133 D CB 1.377 42.080 40.800 -0.161 0.000 1.143 133 D HN 0.189 nan 8.370 nan 0.000 0.458 134 Q N 1.217 120.933 119.800 -0.140 0.000 2.421 134 Q HA 0.120 4.466 4.340 0.011 0.000 0.255 134 Q C -0.353 175.541 176.000 -0.178 0.000 1.013 134 Q CA 0.152 55.899 55.803 -0.092 0.000 0.895 134 Q CB 0.680 29.415 28.738 -0.004 0.000 1.271 134 Q HN 0.318 nan 8.270 nan 0.000 0.460 135 F N 2.824 122.781 119.950 0.010 0.000 2.424 135 F HA 0.088 4.621 4.527 0.011 0.000 0.356 135 F C 0.819 176.626 175.800 0.011 0.000 1.110 135 F CA -0.540 57.469 58.000 0.015 0.000 1.161 135 F CB 0.461 39.472 39.000 0.018 0.000 1.115 135 F HN 0.529 nan 8.300 nan 0.000 0.507 136 N N 0.643 119.435 118.700 0.154 0.000 2.604 136 N HA 0.209 4.956 4.740 0.011 0.000 0.297 136 N C 0.279 175.851 175.510 0.103 0.000 1.266 136 N CA -0.677 52.432 53.050 0.098 0.000 0.961 136 N CB 0.344 38.862 38.487 0.052 0.000 1.166 136 N HN 0.311 nan 8.380 nan 0.000 0.601 137 D N -0.711 119.731 120.400 0.069 0.000 2.178 137 D HA -0.102 4.545 4.640 0.011 0.000 0.201 137 D C 0.633 176.973 176.300 0.066 0.000 0.980 137 D CA 1.127 55.163 54.000 0.060 0.000 0.842 137 D CB -0.228 40.597 40.800 0.041 0.000 0.948 137 D HN 0.526 nan 8.370 nan 0.000 0.472 138 D N 0.665 121.105 120.400 0.067 0.000 2.097 138 D HA -0.121 4.526 4.640 0.011 0.000 0.195 138 D C 1.556 177.911 176.300 0.092 0.000 0.989 138 D CA 0.834 54.877 54.000 0.071 0.000 0.827 138 D CB -0.251 40.586 40.800 0.061 0.000 0.966 138 D HN 0.184 nan 8.370 nan 0.000 0.456 139 D N 0.242 120.712 120.400 0.116 0.000 2.123 139 D HA -0.119 4.527 4.640 0.011 0.000 0.196 139 D C 2.338 178.735 176.300 0.161 0.000 0.992 139 D CA 0.526 54.630 54.000 0.173 0.000 0.833 139 D CB -0.246 40.726 40.800 0.286 0.000 0.954 139 D HN 0.260 nan 8.370 nan 0.000 0.455 140 L N 0.435 121.733 121.223 0.126 0.000 2.093 140 L HA -0.101 4.246 4.340 0.011 0.000 0.208 140 L C 2.610 179.523 176.870 0.072 0.000 1.085 140 L CA 0.533 55.419 54.840 0.078 0.000 0.755 140 L CB -0.340 41.751 42.059 0.053 0.000 0.904 140 L HN 0.000 nan 8.230 nan 0.000 0.435 141 I N 0.057 120.672 120.570 0.075 0.000 2.151 141 I HA -0.349 3.827 4.170 0.011 0.000 0.243 141 I C 2.458 178.649 176.117 0.123 0.000 1.080 141 I CA 1.596 62.942 61.300 0.077 0.000 1.339 141 I CB -0.249 37.791 38.000 0.067 0.000 1.039 141 I HN 0.218 nan 8.210 nan 0.000 0.409 142 L N 0.185 121.485 121.223 0.128 0.000 2.056 142 L HA -0.155 4.191 4.340 0.011 0.000 0.207 142 L C 2.834 179.784 176.870 0.133 0.000 1.078 142 L CA 1.185 56.112 54.840 0.144 0.000 0.749 142 L CB -0.767 41.357 42.059 0.108 0.000 0.901 142 L HN 0.227 nan 8.230 nan 0.000 0.433 143 A N 0.079 122.965 122.820 0.110 0.000 1.902 143 A HA -0.220 4.107 4.320 0.011 0.000 0.217 143 A C 2.191 179.828 177.584 0.088 0.000 1.181 143 A CA 1.736 53.823 52.037 0.084 0.000 0.623 143 A CB -0.404 18.622 19.000 0.044 0.000 0.818 143 A HN 0.461 nan 8.150 nan 0.000 0.443 144 E N -1.773 118.483 120.200 0.093 0.000 2.107 144 E HA -0.144 4.212 4.350 0.011 0.000 0.191 144 E C 1.925 178.620 176.600 0.158 0.000 0.982 144 E CA 0.931 57.385 56.400 0.090 0.000 0.809 144 E CB -0.265 29.467 29.700 0.053 0.000 0.756 144 E HN 0.687 nan 8.360 nan 0.000 0.459 145 Y N 1.435 121.751 120.300 0.026 0.000 2.145 145 Y HA -0.136 4.418 4.550 0.008 0.000 0.286 145 Y C 2.363 178.282 175.900 0.032 0.000 1.145 145 Y CA 1.585 59.701 58.100 0.026 0.000 1.148 145 Y CB -0.936 37.539 38.460 0.025 0.000 0.981 145 Y HN -0.007 nan 8.280 nan 0.000 0.507 146 G N -0.438 108.454 108.800 0.154 0.000 2.440 146 G HA2 -0.259 3.707 3.960 0.011 0.000 0.218 146 G HA3 -0.259 3.707 3.960 0.011 0.000 0.218 146 G C 1.929 176.883 174.900 0.089 0.000 1.154 146 G CA 1.432 46.564 45.100 0.055 0.000 0.767 146 G HN 0.569 nan 8.290 nan 0.000 0.552 147 A N 0.207 123.090 122.820 0.105 0.000 1.908 147 A HA -0.054 4.273 4.320 0.011 0.000 0.218 147 A C 2.528 180.177 177.584 0.108 0.000 1.181 147 A CA 2.531 54.627 52.037 0.097 0.000 0.627 147 A CB -0.984 18.064 19.000 0.079 0.000 0.818 147 A HN 0.310 nan 8.150 nan 0.000 0.445 148 T N -0.412 114.222 114.554 0.132 0.000 2.788 148 T HA -0.097 4.259 4.350 0.011 0.000 0.268 148 T C 1.872 176.650 174.700 0.129 0.000 1.044 148 T CA 1.519 63.699 62.100 0.133 0.000 1.139 148 T CB -0.370 68.594 68.868 0.160 0.000 0.867 148 T HN 0.181 nan 8.240 nan 0.000 0.454 149 V N 1.251 121.240 119.914 0.125 0.000 2.358 149 V HA -0.134 3.992 4.120 0.011 0.000 0.246 149 V C 2.666 178.810 176.094 0.085 0.000 1.047 149 V CA 1.223 63.568 62.300 0.076 0.000 1.035 149 V CB -0.739 31.083 31.823 -0.001 0.000 0.658 149 V HN 0.310 nan 8.190 nan 0.000 0.452 150 V N 1.131 121.111 119.914 0.111 0.000 2.332 150 V HA -0.214 3.912 4.120 0.011 0.000 0.248 150 V C 2.653 178.864 176.094 0.193 0.000 1.055 150 V CA 2.232 64.639 62.300 0.180 0.000 1.038 150 V CB -1.502 30.433 31.823 0.187 0.000 0.651 150 V HN 0.613 nan 8.190 nan 0.000 0.450 151 G N -0.908 107.975 108.800 0.139 0.000 2.446 151 G HA2 -0.351 3.615 3.960 0.011 0.000 0.217 151 G HA3 -0.351 3.615 3.960 0.011 0.000 0.217 151 G C 1.605 176.573 174.900 0.113 0.000 1.168 151 G CA 1.312 46.484 45.100 0.121 0.000 0.771 151 G HN 0.404 nan 8.290 nan 0.000 0.551 152 M N 0.292 119.949 119.600 0.095 0.000 2.089 152 M HA -0.085 4.401 4.480 0.011 0.000 0.257 152 M C 2.397 178.737 176.300 0.067 0.000 1.071 152 M CA 1.475 56.818 55.300 0.072 0.000 1.096 152 M CB -0.053 32.584 32.600 0.061 0.000 1.330 152 M HN 0.141 nan 8.290 nan 0.000 0.403 153 E N -0.540 119.706 120.200 0.077 0.000 2.230 153 E HA -0.035 4.322 4.350 0.011 0.000 0.192 153 E C 2.119 178.788 176.600 0.114 0.000 0.987 153 E CA 0.969 57.387 56.400 0.031 0.000 0.841 153 E CB -0.267 29.396 29.700 -0.062 0.000 0.783 153 E HN 0.581 nan 8.360 nan 0.000 0.481 154 I N 1.048 121.776 120.570 0.264 0.000 2.226 154 I HA -0.278 3.899 4.170 0.011 0.000 0.245 154 I C 2.383 178.606 176.117 0.176 0.000 1.100 154 I CA 0.931 62.423 61.300 0.320 0.000 1.374 154 I CB -0.199 37.942 38.000 0.235 0.000 1.057 154 I HN 0.062 nan 8.210 nan 0.000 0.413 155 L N -0.154 121.141 121.223 0.119 0.000 2.017 155 L HA -0.202 4.145 4.340 0.011 0.000 0.208 155 L C 2.798 179.706 176.870 0.063 0.000 1.073 155 L CA 1.256 56.145 54.840 0.081 0.000 0.745 155 L CB -0.649 41.449 42.059 0.065 0.000 0.894 155 L HN 0.178 nan 8.230 nan 0.000 0.432 156 R N 0.050 120.580 120.500 0.049 0.000 2.083 156 R HA -0.231 4.116 4.340 0.011 0.000 0.237 156 R C 2.210 178.525 176.300 0.026 0.000 1.137 156 R CA 1.828 57.941 56.100 0.023 0.000 0.951 156 R CB -0.319 29.978 30.300 -0.006 0.000 0.851 156 R HN 0.445 nan 8.270 nan 0.000 0.434 157 E N 0.653 120.879 120.200 0.044 0.000 2.110 157 E HA -0.217 4.140 4.350 0.011 0.000 0.193 157 E C 1.765 178.409 176.600 0.073 0.000 0.988 157 E CA 1.271 57.708 56.400 0.061 0.000 0.804 157 E CB 0.162 29.941 29.700 0.132 0.000 0.745 157 E HN 0.017 nan 8.360 nan 0.000 0.458 158 K N 0.279 120.729 120.400 0.083 0.000 2.044 158 K HA -0.111 4.215 4.320 0.011 0.000 0.210 158 K C 1.135 177.762 176.600 0.045 0.000 1.049 158 K CA 1.519 57.844 56.287 0.065 0.000 0.927 158 K CB -0.093 32.445 32.500 0.064 0.000 0.713 158 K HN 0.130 nan 8.250 nan 0.000 0.443 159 A N 0.397 123.240 122.820 0.038 0.000 3.012 159 A HA 0.187 4.514 4.320 0.011 0.000 0.295 159 A C -0.233 177.363 177.584 0.020 0.000 1.338 159 A CA -0.338 51.715 52.037 0.027 0.000 0.981 159 A CB -0.206 18.809 19.000 0.025 0.000 1.091 159 A HN 0.221 nan 8.150 nan 0.000 0.602 160 E N 0.000 120.213 120.200 0.021 0.000 2.725 160 E HA 0.000 4.356 4.350 0.011 0.000 0.291 160 E CA 0.000 56.408 56.400 0.013 0.000 0.976 160 E CB 0.000 29.706 29.700 0.010 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440