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 1j41_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.162 176.094 0.113 0.000 1.182 1 V CA 0.000 62.335 62.300 0.058 0.000 1.235 1 V CB 0.000 31.886 31.823 0.104 0.000 1.184 2 H N 1.873 120.914 119.070 -0.048 0.000 2.471 2 H HA 0.575 5.131 4.556 -0.000 0.000 0.234 2 H C -1.067 174.233 175.328 -0.046 0.000 1.388 2 H CA -0.780 55.243 56.048 -0.042 0.000 1.198 2 H CB 0.168 29.911 29.762 -0.032 0.000 1.714 2 H HN 0.404 nan 8.280 nan 0.000 0.536 3 L N 3.047 124.160 121.223 -0.183 0.000 2.360 3 L HA 0.114 4.454 4.340 -0.000 0.000 0.276 3 L C 1.250 178.047 176.870 -0.122 0.000 1.121 3 L CA 0.352 55.071 54.840 -0.203 0.000 0.845 3 L CB 1.141 43.098 42.059 -0.170 0.000 1.143 3 L HN 0.579 nan 8.230 nan 0.000 0.452 4 T N 1.428 115.912 114.554 -0.117 0.000 2.856 4 T HA 0.163 4.513 4.350 -0.000 0.000 0.306 4 T C -1.619 173.045 174.700 -0.060 0.000 1.062 4 T CA -1.309 60.751 62.100 -0.065 0.000 1.083 4 T CB 0.735 69.570 68.868 -0.055 0.000 0.984 4 T HN 0.376 nan 8.240 nan 0.000 0.542 5 P HA -0.194 nan 4.420 nan 0.000 0.216 5 P C 1.685 178.962 177.300 -0.040 0.000 1.157 5 P CA 1.333 64.411 63.100 -0.037 0.000 0.880 5 P CB 0.011 31.696 31.700 -0.025 0.000 0.791 6 E N 0.107 120.284 120.200 -0.038 0.000 2.150 6 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 6 E C 1.741 178.313 176.600 -0.047 0.000 0.985 6 E CA 1.174 57.553 56.400 -0.035 0.000 0.814 6 E CB -0.931 28.751 29.700 -0.029 0.000 0.752 6 E HN 0.423 nan 8.360 nan 0.000 0.466 7 E N 1.128 121.287 120.200 -0.067 0.000 2.158 7 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 7 E C 2.036 178.573 176.600 -0.105 0.000 0.982 7 E CA 0.497 56.842 56.400 -0.091 0.000 0.823 7 E CB 0.063 29.690 29.700 -0.122 0.000 0.766 7 E HN 0.198 nan 8.360 nan 0.000 0.468 8 K N 0.448 120.790 120.400 -0.096 0.000 2.032 8 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 8 K C 2.344 178.906 176.600 -0.063 0.000 1.048 8 K CA 1.370 57.599 56.287 -0.096 0.000 0.927 8 K CB -0.034 32.420 32.500 -0.076 0.000 0.712 8 K HN -0.063 nan 8.250 nan 0.000 0.441 9 S N 0.703 116.379 115.700 -0.040 0.000 2.368 9 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 9 S C 2.074 176.675 174.600 0.003 0.000 1.030 9 S CA 1.284 59.476 58.200 -0.014 0.000 0.999 9 S CB -0.200 62.993 63.200 -0.012 0.000 0.844 9 S HN 0.442 nan 8.310 nan 0.000 0.459 10 A N 0.993 123.808 122.820 -0.009 0.000 1.930 10 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 10 A C 2.332 179.958 177.584 0.070 0.000 1.175 10 A CA 1.263 53.310 52.037 0.017 0.000 0.627 10 A CB -0.808 18.189 19.000 -0.005 0.000 0.815 10 A HN 0.334 nan 8.150 nan 0.000 0.443 11 V N -0.248 119.663 119.914 -0.006 0.000 2.295 11 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 11 V C 2.771 178.956 176.094 0.152 0.000 1.049 11 V CA 2.523 64.794 62.300 -0.048 0.000 1.024 11 V CB -1.202 30.385 31.823 -0.393 0.000 0.648 11 V HN 0.603 nan 8.190 nan 0.000 0.447 12 T N 0.340 114.942 114.554 0.079 0.000 2.746 12 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 12 T C 2.038 176.854 174.700 0.193 0.000 1.039 12 T CA 1.649 63.832 62.100 0.138 0.000 1.142 12 T CB -0.439 68.465 68.868 0.060 0.000 0.866 12 T HN 0.572 nan 8.240 nan 0.000 0.444 13 A N 1.344 124.246 122.820 0.137 0.000 1.877 13 A HA 0.032 4.351 4.320 -0.000 0.000 0.216 13 A C 2.320 179.986 177.584 0.137 0.000 1.186 13 A CA 1.033 53.139 52.037 0.115 0.000 0.620 13 A CB -0.882 18.157 19.000 0.066 0.000 0.822 13 A HN 0.426 nan 8.150 nan 0.000 0.443 14 L N -1.385 119.936 121.223 0.164 0.000 2.046 14 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 14 L C 2.494 179.510 176.870 0.243 0.000 1.077 14 L CA 1.802 56.692 54.840 0.084 0.000 0.747 14 L CB -0.531 41.598 42.059 0.116 0.000 0.896 14 L HN 0.785 nan 8.230 nan 0.000 0.432 15 W N 0.715 122.149 121.300 0.224 0.000 2.374 15 W HA -0.150 4.510 4.660 -0.000 0.000 0.288 15 W C 1.905 178.532 176.519 0.180 0.000 1.218 15 W CA 1.232 58.728 57.345 0.252 0.000 1.245 15 W CB -0.210 29.418 29.460 0.281 0.000 1.126 15 W HN 0.273 nan 8.180 nan 0.000 0.545 16 G N 0.505 109.454 108.800 0.249 0.000 2.535 16 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 16 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 16 G C 1.408 176.350 174.900 0.070 0.000 1.122 16 G CA 0.580 45.758 45.100 0.129 0.000 0.769 16 G HN 0.262 nan 8.290 nan 0.000 0.549 17 K N -0.364 120.101 120.400 0.108 0.000 2.358 17 K HA 0.241 4.561 4.320 -0.000 0.000 0.197 17 K C 0.014 176.685 176.600 0.119 0.000 1.025 17 K CA -0.302 56.086 56.287 0.169 0.000 1.104 17 K CB 1.297 34.003 32.500 0.342 0.000 0.855 17 K HN 0.093 nan 8.250 nan 0.000 0.531 18 V N 3.032 122.897 119.914 -0.081 0.000 2.508 18 V HA 0.004 4.124 4.120 -0.000 0.000 0.281 18 V C 0.205 176.064 176.094 -0.392 0.000 1.041 18 V CA -0.646 61.452 62.300 -0.338 0.000 1.016 18 V CB 0.847 32.187 31.823 -0.805 0.000 0.984 18 V HN 0.266 nan 8.190 nan 0.000 0.478 19 N N 4.460 122.907 118.700 -0.421 0.000 2.415 19 N HA 0.068 4.808 4.740 -0.000 0.000 0.246 19 N C 0.895 176.214 175.510 -0.318 0.000 1.078 19 N CA -0.091 52.759 53.050 -0.334 0.000 0.942 19 N CB 1.787 40.069 38.487 -0.342 0.000 1.140 19 N HN 0.541 nan 8.380 nan 0.000 0.501 20 V N 1.450 121.216 119.914 -0.246 0.000 2.515 20 V HA -0.128 3.992 4.120 -0.000 0.000 0.250 20 V C 1.255 177.271 176.094 -0.130 0.000 1.058 20 V CA 1.533 63.723 62.300 -0.183 0.000 1.064 20 V CB -0.510 31.259 31.823 -0.090 0.000 0.675 20 V HN 0.402 nan 8.190 nan 0.000 0.461 21 D N 0.674 121.002 120.400 -0.121 0.000 2.104 21 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 21 D C 2.247 178.478 176.300 -0.115 0.000 0.994 21 D CA 2.042 55.984 54.000 -0.097 0.000 0.830 21 D CB -0.139 40.609 40.800 -0.087 0.000 0.959 21 D HN 0.647 nan 8.370 nan 0.000 0.452 22 E N 0.008 120.112 120.200 -0.160 0.000 2.028 22 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 22 E C 2.283 178.776 176.600 -0.178 0.000 0.984 22 E CA 0.604 56.900 56.400 -0.173 0.000 0.800 22 E CB 0.027 29.587 29.700 -0.234 0.000 0.758 22 E HN 0.062 nan 8.360 nan 0.000 0.448 23 V N 0.993 120.767 119.914 -0.233 0.000 2.407 23 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 23 V C 2.293 178.309 176.094 -0.129 0.000 1.055 23 V CA 1.979 64.155 62.300 -0.208 0.000 1.049 23 V CB -0.893 30.763 31.823 -0.279 0.000 0.662 23 V HN 0.417 nan 8.190 nan 0.000 0.455 24 G N 0.036 108.773 108.800 -0.106 0.000 2.404 24 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 24 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 24 G C 1.640 176.510 174.900 -0.050 0.000 1.174 24 G CA 0.882 45.946 45.100 -0.059 0.000 0.780 24 G HN 0.570 nan 8.290 nan 0.000 0.537 25 G N 0.368 109.134 108.800 -0.057 0.000 2.418 25 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.217 25 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.217 25 G C 1.660 176.533 174.900 -0.045 0.000 1.158 25 G CA 1.016 46.090 45.100 -0.044 0.000 0.771 25 G HN 0.367 nan 8.290 nan 0.000 0.545 26 E N 0.749 120.915 120.200 -0.057 0.000 2.072 26 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 26 E C 2.950 179.526 176.600 -0.040 0.000 0.985 26 E CA 1.003 57.376 56.400 -0.045 0.000 0.801 26 E CB -0.350 29.323 29.700 -0.045 0.000 0.750 26 E HN 0.361 nan 8.360 nan 0.000 0.452 27 A N 1.229 124.020 122.820 -0.048 0.000 1.873 27 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 27 A C 2.237 179.806 177.584 -0.024 0.000 1.186 27 A CA 1.138 53.152 52.037 -0.038 0.000 0.616 27 A CB -0.630 18.337 19.000 -0.055 0.000 0.823 27 A HN 0.229 nan 8.150 nan 0.000 0.442 28 L N 0.194 121.400 121.223 -0.029 0.000 2.046 28 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 28 L C 2.406 179.240 176.870 -0.060 0.000 1.077 28 L CA 2.275 57.090 54.840 -0.041 0.000 0.747 28 L CB -1.114 40.925 42.059 -0.033 0.000 0.896 28 L HN 0.316 nan 8.230 nan 0.000 0.432 29 G N -0.780 107.993 108.800 -0.046 0.000 2.446 29 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 29 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 29 G C 1.770 176.641 174.900 -0.049 0.000 1.168 29 G CA 0.864 45.938 45.100 -0.044 0.000 0.771 29 G HN 0.390 nan 8.290 nan 0.000 0.551 30 R N -0.570 119.903 120.500 -0.044 0.000 2.120 30 R HA 0.032 4.372 4.340 -0.000 0.000 0.234 30 R C 2.481 178.753 176.300 -0.047 0.000 1.123 30 R CA 0.907 56.973 56.100 -0.057 0.000 0.975 30 R CB -0.473 29.796 30.300 -0.052 0.000 0.866 30 R HN 0.368 nan 8.270 nan 0.000 0.446 31 L N 1.079 122.308 121.223 0.010 0.000 2.013 31 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 31 L C 1.854 178.730 176.870 0.011 0.000 1.073 31 L CA 1.794 56.686 54.840 0.088 0.000 0.753 31 L CB -0.285 41.816 42.059 0.070 0.000 0.890 31 L HN 0.151 nan 8.230 nan 0.000 0.432 32 L N -1.934 119.264 121.223 -0.041 0.000 2.217 32 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 32 L C 2.221 179.041 176.870 -0.084 0.000 1.107 32 L CA 0.433 55.241 54.840 -0.053 0.000 0.783 32 L CB -0.426 41.603 42.059 -0.050 0.000 0.919 32 L HN 0.152 nan 8.230 nan 0.000 0.442 33 V N -1.217 118.636 119.914 -0.102 0.000 2.426 33 V HA -0.123 3.997 4.120 -0.000 0.000 0.242 33 V C 2.260 178.233 176.094 -0.202 0.000 1.036 33 V CA 0.957 63.186 62.300 -0.118 0.000 1.044 33 V CB 0.353 32.118 31.823 -0.096 0.000 0.688 33 V HN 0.132 nan 8.190 nan 0.000 0.462 34 V N -1.254 118.468 119.914 -0.320 0.000 2.548 34 V HA -0.108 4.012 4.120 -0.000 0.000 0.249 34 V C 0.768 176.342 176.094 -0.867 0.000 1.055 34 V CA 1.334 63.277 62.300 -0.594 0.000 1.065 34 V CB -0.560 30.807 31.823 -0.760 0.000 0.681 34 V HN 0.626 nan 8.190 nan 0.000 0.462 35 Y N 0.246 120.297 120.300 -0.416 0.000 2.658 35 Y HA 0.384 4.934 4.550 -0.000 0.000 0.362 35 Y C -1.715 173.605 175.900 -0.966 0.000 1.017 35 Y CA -2.856 54.612 58.100 -1.054 0.000 1.134 35 Y CB 0.369 38.188 38.460 -1.068 0.000 1.144 35 Y HN 0.150 nan 8.280 nan 0.000 0.655 36 P HA -0.168 nan 4.420 nan 0.000 0.225 36 P C 1.156 178.465 177.300 0.015 0.000 1.148 36 P CA 1.309 64.348 63.100 -0.101 0.000 0.779 36 P CB -0.048 31.667 31.700 0.025 0.000 0.780 37 W N 1.289 122.651 121.300 0.104 0.000 2.421 37 W HA -0.116 4.544 4.660 -0.000 0.000 0.270 37 W C 1.581 178.149 176.519 0.081 0.000 1.233 37 W CA 1.587 58.971 57.345 0.065 0.000 1.226 37 W CB -2.498 26.994 29.460 0.054 0.000 1.121 37 W HN -0.054 nan 8.180 nan 0.000 0.579 38 T N -1.549 112.929 114.554 -0.126 0.000 3.051 38 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 38 T C 1.490 176.367 174.700 0.295 0.000 1.127 38 T CA 1.383 63.583 62.100 0.167 0.000 1.107 38 T CB -0.537 68.407 68.868 0.128 0.000 0.898 38 T HN 0.472 nan 8.240 nan 0.000 0.517 39 Q N 1.101 120.997 119.800 0.160 0.000 2.364 39 Q HA -0.104 4.236 4.340 -0.000 0.000 0.209 39 Q C 2.487 178.535 176.000 0.080 0.000 0.977 39 Q CA 1.133 57.047 55.803 0.185 0.000 0.885 39 Q CB -0.328 28.470 28.738 0.099 0.000 0.941 39 Q HN 0.789 nan 8.270 nan 0.000 0.464 40 R N -0.182 120.273 120.500 -0.075 0.000 2.127 40 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 40 R C 1.068 177.124 176.300 -0.406 0.000 1.134 40 R CA 1.590 57.518 56.100 -0.286 0.000 0.975 40 R CB -0.474 29.558 30.300 -0.447 0.000 0.865 40 R HN 0.160 nan 8.270 nan 0.000 0.447 41 F N -0.365 119.450 119.950 -0.225 0.000 2.780 41 F HA 0.211 4.738 4.527 -0.000 0.000 0.299 41 F C 0.516 175.736 175.800 -0.966 0.000 1.146 41 F CA 0.191 57.837 58.000 -0.591 0.000 1.428 41 F CB 0.281 38.803 39.000 -0.797 0.000 1.115 41 F HN -0.087 nan 8.300 nan 0.000 0.583 42 F N -0.785 119.073 119.950 -0.154 0.000 2.814 42 F HA 0.234 4.761 4.527 -0.000 0.000 0.326 42 F C 1.470 177.106 175.800 -0.274 0.000 1.159 42 F CA -0.745 56.962 58.000 -0.487 0.000 1.234 42 F CB -0.468 38.145 39.000 -0.645 0.000 1.016 42 F HN -0.100 nan 8.300 nan 0.000 0.510 43 E N 0.338 120.520 120.200 -0.030 0.000 2.130 43 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 43 E C 2.196 178.854 176.600 0.097 0.000 0.998 43 E CA 1.807 58.228 56.400 0.034 0.000 0.806 43 E CB -0.144 29.557 29.700 0.001 0.000 0.738 43 E HN 0.428 nan 8.360 nan 0.000 0.459 44 S N 0.305 116.070 115.700 0.108 0.000 2.507 44 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 44 S C 1.512 176.340 174.600 0.380 0.000 0.988 44 S CA 0.385 58.706 58.200 0.202 0.000 0.944 44 S CB -0.303 63.010 63.200 0.187 0.000 0.762 44 S HN 0.076 nan 8.310 nan 0.000 0.526 45 F N 2.587 122.594 119.950 0.094 0.000 2.748 45 F HA 0.367 4.894 4.527 -0.000 0.000 0.299 45 F C 2.056 177.888 175.800 0.054 0.000 1.154 45 F CA -0.462 57.586 58.000 0.080 0.000 1.446 45 F CB -0.853 38.208 39.000 0.102 0.000 1.112 45 F HN 0.496 nan 8.300 nan 0.000 0.584 46 G N 0.056 108.992 108.800 0.227 0.000 2.603 46 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.245 46 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.245 46 G C -0.504 174.462 174.900 0.111 0.000 1.195 46 G CA -0.120 45.058 45.100 0.130 0.000 0.953 46 G HN 0.207 nan 8.290 nan 0.000 0.566 47 D N 1.724 122.174 120.400 0.083 0.000 2.338 47 D HA 0.499 5.139 4.640 -0.000 0.000 0.255 47 D C 1.029 177.370 176.300 0.068 0.000 1.237 47 D CA 0.041 54.079 54.000 0.062 0.000 0.883 47 D CB 0.147 40.972 40.800 0.041 0.000 1.087 47 D HN 0.444 nan 8.370 nan 0.000 0.485 48 L N 2.978 124.239 121.223 0.064 0.000 3.289 48 L HA 0.099 4.439 4.340 -0.000 0.000 0.291 48 L C 1.739 178.631 176.870 0.037 0.000 1.279 48 L CA -0.196 54.678 54.840 0.056 0.000 1.025 48 L CB 0.297 42.400 42.059 0.074 0.000 1.413 48 L HN 0.311 nan 8.230 nan 0.000 0.593 49 S N -1.544 114.175 115.700 0.031 0.000 2.461 49 S HA 0.007 4.476 4.470 -0.000 0.000 0.228 49 S C 0.990 175.599 174.600 0.016 0.000 1.005 49 S CA 0.678 58.892 58.200 0.024 0.000 0.942 49 S CB -0.286 62.927 63.200 0.022 0.000 0.776 49 S HN 0.485 nan 8.310 nan 0.000 0.514 50 T N -3.198 111.363 114.554 0.011 0.000 2.883 50 T HA 0.588 4.938 4.350 -0.000 0.000 0.296 50 T C -2.796 171.903 174.700 -0.003 0.000 1.117 50 T CA -1.729 60.373 62.100 0.003 0.000 1.006 50 T CB 1.479 70.348 68.868 0.002 0.000 1.191 50 T HN -0.233 nan 8.240 nan 0.000 0.508 51 P HA -0.057 nan 4.420 nan 0.000 0.215 51 P C 0.924 178.215 177.300 -0.014 0.000 1.157 51 P CA 1.112 64.200 63.100 -0.020 0.000 0.874 51 P CB -0.011 31.672 31.700 -0.028 0.000 0.790 52 D N -0.861 119.533 120.400 -0.011 0.000 2.117 52 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 52 D C 2.014 178.311 176.300 -0.004 0.000 0.987 52 D CA 1.585 55.580 54.000 -0.009 0.000 0.829 52 D CB -0.822 39.974 40.800 -0.007 0.000 0.961 52 D HN 0.056 nan 8.370 nan 0.000 0.460 53 A N 0.437 123.258 122.820 0.001 0.000 1.902 53 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 53 A C 2.529 180.121 177.584 0.012 0.000 1.181 53 A CA 1.240 53.282 52.037 0.008 0.000 0.623 53 A CB -0.735 18.274 19.000 0.014 0.000 0.818 53 A HN 0.145 nan 8.150 nan 0.000 0.443 54 V N 0.116 120.036 119.914 0.010 0.000 2.261 54 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 54 V C 2.683 178.778 176.094 0.002 0.000 1.047 54 V CA 2.084 64.391 62.300 0.011 0.000 1.015 54 V CB -0.676 31.146 31.823 -0.002 0.000 0.642 54 V HN 0.512 nan 8.190 nan 0.000 0.446 55 M N 0.500 120.095 119.600 -0.009 0.000 2.213 55 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 55 M C 2.120 178.411 176.300 -0.016 0.000 1.062 55 M CA 1.909 57.200 55.300 -0.016 0.000 1.105 55 M CB -1.683 30.906 32.600 -0.019 0.000 1.385 55 M HN 0.438 nan 8.290 nan 0.000 0.417 56 G N 0.012 108.805 108.800 -0.012 0.000 3.042 56 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.212 56 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.212 56 G C 0.632 175.523 174.900 -0.014 0.000 1.166 56 G CA -0.258 44.833 45.100 -0.014 0.000 0.767 56 G HN 0.401 nan 8.290 nan 0.000 0.546 57 N N 1.330 120.026 118.700 -0.006 0.000 2.438 57 N HA 0.097 4.837 4.740 -0.000 0.000 0.267 57 N C -1.503 173.986 175.510 -0.036 0.000 1.222 57 N CA -1.378 51.668 53.050 -0.005 0.000 0.930 57 N CB 1.878 40.383 38.487 0.029 0.000 1.083 57 N HN -0.096 nan 8.380 nan 0.000 0.476 58 P HA -0.116 nan 4.420 nan 0.000 0.218 58 P C 0.789 178.010 177.300 -0.131 0.000 1.148 58 P CA 1.503 64.560 63.100 -0.073 0.000 0.822 58 P CB 0.360 32.022 31.700 -0.063 0.000 0.784 59 K N -0.814 119.456 120.400 -0.216 0.000 2.103 59 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 59 K C 1.936 178.238 176.600 -0.496 0.000 1.052 59 K CA 0.910 56.901 56.287 -0.495 0.000 0.945 59 K CB -0.639 31.385 32.500 -0.793 0.000 0.722 59 K HN 0.006 nan 8.250 nan 0.000 0.443 60 V N 2.090 121.904 119.914 -0.168 0.000 2.295 60 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 60 V C 2.055 178.160 176.094 0.017 0.000 1.049 60 V CA 1.752 64.085 62.300 0.055 0.000 1.024 60 V CB -0.368 31.498 31.823 0.071 0.000 0.648 60 V HN 0.289 nan 8.190 nan 0.000 0.447 61 K N 0.293 120.675 120.400 -0.029 0.000 2.026 61 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 61 K C 2.337 178.923 176.600 -0.024 0.000 1.048 61 K CA 1.521 57.791 56.287 -0.029 0.000 0.929 61 K CB -0.473 32.003 32.500 -0.041 0.000 0.713 61 K HN 0.461 nan 8.250 nan 0.000 0.439 62 A N 0.947 123.742 122.820 -0.042 0.000 1.902 62 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 62 A C 1.963 179.565 177.584 0.030 0.000 1.181 62 A CA 1.830 53.853 52.037 -0.023 0.000 0.623 62 A CB -0.748 18.221 19.000 -0.052 0.000 0.818 62 A HN 0.348 nan 8.150 nan 0.000 0.443 63 H N -0.496 118.555 119.070 -0.032 0.000 2.389 63 H HA 0.025 4.581 4.556 -0.000 0.000 0.299 63 H C 2.201 177.590 175.328 0.101 0.000 1.081 63 H CA 1.555 57.660 56.048 0.094 0.000 1.345 63 H CB -0.489 29.444 29.762 0.285 0.000 1.393 63 H HN 0.365 nan 8.280 nan 0.000 0.520 64 G N 0.321 109.149 108.800 0.046 0.000 2.440 64 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 64 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 64 G C 1.704 176.587 174.900 -0.029 0.000 1.154 64 G CA 0.855 45.950 45.100 -0.008 0.000 0.767 64 G HN 0.420 nan 8.290 nan 0.000 0.552 65 K N 0.448 120.835 120.400 -0.023 0.000 2.057 65 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 65 K C 2.421 179.024 176.600 0.005 0.000 1.049 65 K CA 1.446 57.728 56.287 -0.008 0.000 0.931 65 K CB -0.189 32.304 32.500 -0.013 0.000 0.714 65 K HN 0.275 nan 8.250 nan 0.000 0.440 66 K N 0.293 120.671 120.400 -0.037 0.000 2.057 66 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 66 K C 1.889 178.478 176.600 -0.018 0.000 1.049 66 K CA 1.360 57.626 56.287 -0.035 0.000 0.931 66 K CB 0.028 32.475 32.500 -0.089 0.000 0.714 66 K HN -0.014 nan 8.250 nan 0.000 0.440 67 V N 1.629 121.489 119.914 -0.091 0.000 2.287 67 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 67 V C 2.257 178.432 176.094 0.135 0.000 1.053 67 V CA 1.615 63.919 62.300 0.007 0.000 1.027 67 V CB -0.337 31.472 31.823 -0.023 0.000 0.646 67 V HN 0.370 nan 8.190 nan 0.000 0.447 68 L N 0.134 121.438 121.223 0.136 0.000 2.201 68 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 68 L C 2.590 179.680 176.870 0.367 0.000 1.105 68 L CA 1.513 56.524 54.840 0.285 0.000 0.775 68 L CB -1.145 41.056 42.059 0.237 0.000 0.913 68 L HN 0.502 nan 8.230 nan 0.000 0.440 69 G N -0.172 108.766 108.800 0.229 0.000 2.440 69 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 69 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 69 G C 1.761 176.783 174.900 0.204 0.000 1.154 69 G CA 0.854 46.075 45.100 0.203 0.000 0.767 69 G HN 0.475 nan 8.290 nan 0.000 0.552 70 A N 0.142 123.089 122.820 0.213 0.000 1.898 70 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 70 A C 2.175 179.962 177.584 0.338 0.000 1.181 70 A CA 1.386 53.564 52.037 0.234 0.000 0.620 70 A CB -0.548 18.638 19.000 0.310 0.000 0.819 70 A HN 0.354 nan 8.150 nan 0.000 0.442 71 F N 1.270 121.343 119.950 0.204 0.000 2.095 71 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 71 F C 2.676 178.458 175.800 -0.030 0.000 1.104 71 F CA 2.040 60.110 58.000 0.116 0.000 1.232 71 F CB -0.119 38.912 39.000 0.052 0.000 0.987 71 F HN 0.216 nan 8.300 nan 0.000 0.475 72 S N 0.029 115.855 115.700 0.211 0.000 2.383 72 S HA -0.227 4.242 4.470 -0.000 0.000 0.229 72 S C 1.539 176.117 174.600 -0.037 0.000 1.030 72 S CA 1.493 59.748 58.200 0.090 0.000 1.002 72 S CB -0.479 62.951 63.200 0.382 0.000 0.829 72 S HN 0.450 nan 8.310 nan 0.000 0.467 73 D N 1.160 121.545 120.400 -0.026 0.000 2.117 73 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 73 D C 2.173 178.355 176.300 -0.197 0.000 0.987 73 D CA 1.239 55.170 54.000 -0.116 0.000 0.829 73 D CB -0.859 39.838 40.800 -0.173 0.000 0.961 73 D HN 0.466 nan 8.370 nan 0.000 0.460 74 G N 0.815 109.479 108.800 -0.226 0.000 2.421 74 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 74 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 74 G C 1.757 176.515 174.900 -0.237 0.000 1.171 74 G CA 0.264 45.257 45.100 -0.177 0.000 0.775 74 G HN 0.263 nan 8.290 nan 0.000 0.543 75 L N 0.626 121.627 121.223 -0.371 0.000 2.275 75 L HA 0.037 4.377 4.340 -0.000 0.000 0.215 75 L C 3.061 179.815 176.870 -0.192 0.000 1.119 75 L CA 0.744 55.363 54.840 -0.369 0.000 0.790 75 L CB -0.105 41.625 42.059 -0.547 0.000 0.919 75 L HN 0.314 nan 8.230 nan 0.000 0.443 76 A N -2.352 120.389 122.820 -0.131 0.000 2.251 76 A HA -0.062 4.258 4.320 -0.000 0.000 0.209 76 A C 1.010 178.569 177.584 -0.042 0.000 1.187 76 A CA 0.425 52.417 52.037 -0.075 0.000 0.823 76 A CB -0.408 18.558 19.000 -0.058 0.000 0.846 76 A HN 0.521 nan 8.150 nan 0.000 0.486 77 H N -0.582 118.400 119.070 -0.147 0.000 2.823 77 H HA 0.263 4.819 4.556 -0.000 0.000 0.222 77 H C 0.253 175.505 175.328 -0.127 0.000 1.414 77 H CA -0.620 55.349 56.048 -0.130 0.000 1.289 77 H CB 0.282 29.956 29.762 -0.145 0.000 1.970 77 H HN 0.151 nan 8.280 nan 0.000 0.517 78 L N 0.630 121.860 121.223 0.012 0.000 2.265 78 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 78 L C 1.285 178.122 176.870 -0.055 0.000 1.117 78 L CA 1.500 56.300 54.840 -0.066 0.000 0.782 78 L CB -0.330 41.670 42.059 -0.098 0.000 0.914 78 L HN 0.577 nan 8.230 nan 0.000 0.441 79 D N -1.322 119.076 120.400 -0.004 0.000 2.355 79 D HA -0.025 4.615 4.640 -0.000 0.000 0.218 79 D C 0.638 176.878 176.300 -0.101 0.000 1.004 79 D CA 0.431 54.416 54.000 -0.024 0.000 0.880 79 D CB 0.129 40.944 40.800 0.025 0.000 0.911 79 D HN 0.156 nan 8.370 nan 0.000 0.528 80 N N 0.422 118.975 118.700 -0.245 0.000 2.687 80 N HA 0.137 4.877 4.740 -0.000 0.000 0.275 80 N C 0.874 176.172 175.510 -0.353 0.000 1.789 80 N CA -0.076 52.753 53.050 -0.368 0.000 0.806 80 N CB 0.159 38.317 38.487 -0.548 0.000 1.256 80 N HN -0.063 nan 8.380 nan 0.000 0.500 81 L N 0.242 121.362 121.223 -0.173 0.000 2.083 81 L HA -0.084 4.255 4.340 -0.000 0.000 0.209 81 L C 2.004 178.894 176.870 0.034 0.000 1.083 81 L CA 1.089 55.918 54.840 -0.019 0.000 0.752 81 L CB -0.039 42.041 42.059 0.034 0.000 0.899 81 L HN 0.272 nan 8.230 nan 0.000 0.433 82 K N 0.010 120.364 120.400 -0.076 0.000 2.057 82 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 82 K C 2.135 178.710 176.600 -0.042 0.000 1.049 82 K CA 1.352 57.589 56.287 -0.084 0.000 0.931 82 K CB -0.437 31.899 32.500 -0.274 0.000 0.714 82 K HN 0.382 nan 8.250 nan 0.000 0.440 83 G N 0.166 108.896 108.800 -0.118 0.000 2.402 83 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 83 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 83 G C 1.468 176.279 174.900 -0.148 0.000 1.162 83 G CA 1.138 46.169 45.100 -0.116 0.000 0.777 83 G HN 0.205 nan 8.290 nan 0.000 0.539 84 T N 0.915 115.312 114.554 -0.262 0.000 2.720 84 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 84 T C 1.589 176.009 174.700 -0.467 0.000 1.037 84 T CA 1.027 62.880 62.100 -0.411 0.000 1.144 84 T CB -0.281 68.224 68.868 -0.606 0.000 0.864 84 T HN 0.247 nan 8.240 nan 0.000 0.444 85 F N 0.484 120.386 119.950 -0.081 0.000 2.664 85 F HA 0.528 5.055 4.527 -0.000 0.000 0.303 85 F C 1.944 177.739 175.800 -0.008 0.000 1.092 85 F CA -0.650 57.316 58.000 -0.056 0.000 1.305 85 F CB -0.490 38.450 39.000 -0.099 0.000 1.054 85 F HN 0.076 nan 8.300 nan 0.000 0.565 86 A N 0.089 122.975 122.820 0.110 0.000 1.865 86 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 86 A C 2.340 179.985 177.584 0.103 0.000 1.191 86 A CA 2.590 54.695 52.037 0.113 0.000 0.623 86 A CB -1.160 17.882 19.000 0.070 0.000 0.826 86 A HN 0.302 nan 8.150 nan 0.000 0.444 87 T N 0.347 114.943 114.554 0.070 0.000 2.684 87 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 87 T C 1.808 176.574 174.700 0.110 0.000 1.036 87 T CA 1.532 63.672 62.100 0.067 0.000 1.148 87 T CB -0.376 68.516 68.868 0.041 0.000 0.863 87 T HN 0.345 nan 8.240 nan 0.000 0.436 88 L N 0.656 121.974 121.223 0.158 0.000 2.141 88 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 88 L C 2.856 179.903 176.870 0.294 0.000 1.094 88 L CA 0.831 55.822 54.840 0.252 0.000 0.763 88 L CB -0.466 41.768 42.059 0.291 0.000 0.908 88 L HN 0.280 nan 8.230 nan 0.000 0.437 89 S N -0.109 115.719 115.700 0.213 0.000 2.356 89 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 89 S C 1.828 176.505 174.600 0.129 0.000 1.032 89 S CA 1.499 59.837 58.200 0.231 0.000 1.005 89 S CB -0.092 63.257 63.200 0.249 0.000 0.867 89 S HN 0.429 nan 8.310 nan 0.000 0.449 90 E N 0.283 120.533 120.200 0.084 0.000 2.085 90 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 90 E C 2.095 178.685 176.600 -0.018 0.000 0.994 90 E CA 1.396 57.804 56.400 0.013 0.000 0.801 90 E CB -0.312 29.404 29.700 0.027 0.000 0.743 90 E HN 0.433 nan 8.360 nan 0.000 0.453 91 L N 0.480 121.726 121.223 0.039 0.000 2.017 91 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 91 L C 2.030 178.857 176.870 -0.072 0.000 1.073 91 L CA 1.989 56.820 54.840 -0.014 0.000 0.745 91 L CB -0.344 41.725 42.059 0.017 0.000 0.894 91 L HN 0.077 nan 8.230 nan 0.000 0.432 92 H N -2.123 116.942 119.070 -0.008 0.000 2.423 92 H HA -0.159 4.396 4.556 -0.000 0.000 0.297 92 H C 2.332 177.598 175.328 -0.103 0.000 1.075 92 H CA 1.698 57.783 56.048 0.062 0.000 1.342 92 H CB -0.498 29.471 29.762 0.344 0.000 1.395 92 H HN 0.556 nan 8.280 nan 0.000 0.530 93 C N 0.335 119.414 119.300 -0.368 0.000 2.587 93 C HA -0.089 4.371 4.460 -0.000 0.000 0.282 93 C C 2.241 177.015 174.990 -0.361 0.000 1.277 93 C CA 1.077 59.668 59.018 -0.712 0.000 1.702 93 C CB -0.455 26.558 27.740 -1.211 0.000 2.113 93 C HN 0.539 nan 8.230 nan 0.000 0.490 94 D N 0.368 120.609 120.400 -0.263 0.000 2.123 94 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 94 D C 2.275 178.374 176.300 -0.335 0.000 0.976 94 D CA 1.123 55.018 54.000 -0.175 0.000 0.831 94 D CB -0.281 40.498 40.800 -0.035 0.000 0.974 94 D HN 0.514 nan 8.370 nan 0.000 0.469 95 K N -0.049 120.144 120.400 -0.346 0.000 2.214 95 K HA 0.218 4.538 4.320 -0.000 0.000 0.201 95 K C 2.180 178.492 176.600 -0.480 0.000 1.049 95 K CA 0.183 56.270 56.287 -0.334 0.000 0.978 95 K CB 0.115 32.516 32.500 -0.164 0.000 0.842 95 K HN 0.183 nan 8.250 nan 0.000 0.474 96 L N 0.331 121.304 121.223 -0.416 0.000 2.513 96 L HA 0.123 4.463 4.340 -0.000 0.000 0.222 96 L C -0.213 176.591 176.870 -0.110 0.000 1.096 96 L CA 0.046 54.733 54.840 -0.254 0.000 0.857 96 L CB -0.454 41.450 42.059 -0.259 0.000 1.026 96 L HN 0.299 nan 8.230 nan 0.000 0.469 97 H N -0.764 118.333 119.070 0.044 0.000 2.713 97 H HA -0.109 4.447 4.556 -0.000 0.000 0.311 97 H C -0.278 175.165 175.328 0.192 0.000 1.175 97 H CA 0.159 56.273 56.048 0.110 0.000 1.143 97 H CB -2.127 27.699 29.762 0.106 0.000 1.434 97 H HN 0.076 nan 8.280 nan 0.000 0.418 98 V N 1.555 121.559 119.914 0.150 0.000 2.385 98 V HA 0.035 4.154 4.120 -0.000 0.000 0.269 98 V C 0.987 177.064 176.094 -0.028 0.000 1.043 98 V CA -0.581 61.632 62.300 -0.144 0.000 0.906 98 V CB 1.766 33.416 31.823 -0.287 0.000 0.995 98 V HN 0.281 nan 8.190 nan 0.000 0.467 99 D N 7.819 128.193 120.400 -0.044 0.000 2.472 99 D HA 0.061 4.701 4.640 -0.000 0.000 0.248 99 D C -1.514 174.439 176.300 -0.577 0.000 1.174 99 D CA -1.582 52.320 54.000 -0.164 0.000 0.883 99 D CB 1.748 42.540 40.800 -0.014 0.000 1.149 99 D HN 0.239 nan 8.370 nan 0.000 0.488 100 P HA -0.125 nan 4.420 nan 0.000 0.223 100 P C 0.944 177.761 177.300 -0.804 0.000 1.144 100 P CA 0.678 62.981 63.100 -1.328 0.000 0.783 100 P CB 0.287 31.443 31.700 -0.906 0.000 0.771 101 E N 0.531 120.468 120.200 -0.439 0.000 2.209 101 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 101 E C 1.442 177.913 176.600 -0.215 0.000 0.993 101 E CA 1.500 57.758 56.400 -0.236 0.000 0.819 101 E CB -1.066 28.559 29.700 -0.124 0.000 0.745 101 E HN 0.288 nan 8.360 nan 0.000 0.477 102 N N -0.986 117.534 118.700 -0.300 0.000 2.289 102 N HA -0.125 4.614 4.740 -0.000 0.000 0.184 102 N C 0.988 176.461 175.510 -0.061 0.000 1.016 102 N CA 1.045 53.989 53.050 -0.177 0.000 0.872 102 N CB -0.158 38.230 38.487 -0.164 0.000 0.973 102 N HN 0.159 nan 8.380 nan 0.000 0.433 103 F N 0.929 120.823 119.950 -0.093 0.000 2.234 103 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 103 F C 2.153 177.909 175.800 -0.072 0.000 1.087 103 F CA 0.659 58.601 58.000 -0.096 0.000 1.340 103 F CB -0.615 38.302 39.000 -0.138 0.000 1.031 103 F HN -0.093 nan 8.300 nan 0.000 0.500 104 R N 0.247 120.798 120.500 0.085 0.000 2.075 104 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 104 R C 2.266 178.564 176.300 -0.003 0.000 1.126 104 R CA 0.942 57.063 56.100 0.036 0.000 0.963 104 R CB -0.726 29.574 30.300 0.000 0.000 0.858 104 R HN 0.262 nan 8.270 nan 0.000 0.435 105 L N -0.049 121.126 121.223 -0.080 0.000 2.017 105 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 105 L C 2.214 179.053 176.870 -0.050 0.000 1.073 105 L CA 0.871 55.590 54.840 -0.203 0.000 0.745 105 L CB -0.500 41.266 42.059 -0.488 0.000 0.894 105 L HN 0.198 nan 8.230 nan 0.000 0.432 106 L N 0.268 121.501 121.223 0.016 0.000 2.056 106 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 106 L C 2.367 179.263 176.870 0.044 0.000 1.078 106 L CA 2.021 56.894 54.840 0.054 0.000 0.749 106 L CB -1.051 41.061 42.059 0.088 0.000 0.901 106 L HN 0.136 nan 8.230 nan 0.000 0.433 107 G N -0.650 108.185 108.800 0.060 0.000 2.440 107 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.218 107 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.218 107 G C 1.418 176.368 174.900 0.083 0.000 1.154 107 G CA 0.926 46.071 45.100 0.076 0.000 0.767 107 G HN 0.463 nan 8.290 nan 0.000 0.552 108 N N 0.109 118.858 118.700 0.082 0.000 2.354 108 N HA -0.034 4.706 4.740 -0.000 0.000 0.179 108 N C 2.284 177.851 175.510 0.096 0.000 1.021 108 N CA 0.623 53.733 53.050 0.100 0.000 0.887 108 N CB -0.176 38.373 38.487 0.103 0.000 0.974 108 N HN 0.197 nan 8.380 nan 0.000 0.437 109 V N 1.434 121.406 119.914 0.097 0.000 2.358 109 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 109 V C 2.347 178.450 176.094 0.015 0.000 1.047 109 V CA 0.945 63.291 62.300 0.077 0.000 1.035 109 V CB -0.491 31.394 31.823 0.104 0.000 0.658 109 V HN 0.189 nan 8.190 nan 0.000 0.452 110 L N 0.104 121.324 121.223 -0.004 0.000 2.042 110 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 110 L C 2.362 179.199 176.870 -0.057 0.000 1.076 110 L CA 1.929 56.736 54.840 -0.056 0.000 0.749 110 L CB -0.583 41.399 42.059 -0.128 0.000 0.893 110 L HN 0.131 nan 8.230 nan 0.000 0.432 111 V N -1.114 118.808 119.914 0.014 0.000 2.332 111 V HA -0.367 3.753 4.120 -0.000 0.000 0.248 111 V C 2.649 178.680 176.094 -0.105 0.000 1.055 111 V CA 1.925 64.240 62.300 0.025 0.000 1.038 111 V CB -0.865 31.082 31.823 0.205 0.000 0.651 111 V HN 0.662 nan 8.190 nan 0.000 0.450 112 C N -0.750 118.533 119.300 -0.029 0.000 2.429 112 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 112 C C 2.751 177.693 174.990 -0.081 0.000 1.262 112 C CA 0.863 59.856 59.018 -0.041 0.000 1.733 112 C CB -0.846 26.887 27.740 -0.012 0.000 2.010 112 C HN 0.448 nan 8.230 nan 0.000 0.483 113 V N 0.895 120.761 119.914 -0.080 0.000 2.358 113 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 113 V C 2.317 178.334 176.094 -0.129 0.000 1.047 113 V CA 1.764 64.029 62.300 -0.058 0.000 1.035 113 V CB -0.578 31.205 31.823 -0.066 0.000 0.658 113 V HN 0.554 nan 8.190 nan 0.000 0.452 114 L N 0.094 121.154 121.223 -0.272 0.000 2.046 114 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 114 L C 2.735 179.296 176.870 -0.515 0.000 1.077 114 L CA 1.635 56.244 54.840 -0.384 0.000 0.747 114 L CB -0.823 40.838 42.059 -0.663 0.000 0.896 114 L HN 0.357 nan 8.230 nan 0.000 0.432 115 A N -0.726 121.647 122.820 -0.744 0.000 1.902 115 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 115 A C 2.166 179.745 177.584 -0.009 0.000 1.181 115 A CA 1.913 53.752 52.037 -0.328 0.000 0.623 115 A CB -0.782 18.170 19.000 -0.079 0.000 0.818 115 A HN 0.486 nan 8.150 nan 0.000 0.443 116 H N -1.083 117.912 119.070 -0.125 0.000 2.357 116 H HA -0.164 4.392 4.556 -0.000 0.000 0.301 116 H C 1.930 177.202 175.328 -0.093 0.000 1.082 116 H CA 2.204 58.205 56.048 -0.080 0.000 1.342 116 H CB -0.464 29.251 29.762 -0.078 0.000 1.389 116 H HN 0.727 nan 8.280 nan 0.000 0.511 117 H N -1.016 117.894 119.070 -0.266 0.000 2.307 117 H HA -0.043 4.513 4.556 -0.000 0.000 0.303 117 H C 1.502 176.601 175.328 -0.382 0.000 1.073 117 H CA 1.979 57.754 56.048 -0.454 0.000 1.338 117 H CB -0.489 28.892 29.762 -0.634 0.000 1.389 117 H HN 0.294 nan 8.280 nan 0.000 0.503 118 F N 0.395 120.227 119.950 -0.197 0.000 2.615 118 F HA 0.176 4.703 4.527 -0.000 0.000 0.297 118 F C 2.109 177.865 175.800 -0.073 0.000 1.124 118 F CA 0.800 58.712 58.000 -0.147 0.000 1.451 118 F CB -0.394 38.641 39.000 0.058 0.000 1.103 118 F HN 0.514 nan 8.300 nan 0.000 0.569 119 G N 0.708 109.570 108.800 0.103 0.000 2.634 119 G HA2 -0.481 3.479 3.960 -0.000 0.000 0.309 119 G HA3 -0.481 3.479 3.960 -0.000 0.000 0.309 119 G C 1.337 176.336 174.900 0.164 0.000 1.265 119 G CA 0.681 45.842 45.100 0.101 0.000 0.998 119 G HN 0.297 nan 8.290 nan 0.000 0.551 120 K N 0.839 121.304 120.400 0.108 0.000 2.281 120 K HA -0.127 4.193 4.320 -0.000 0.000 0.203 120 K C 2.407 179.072 176.600 0.109 0.000 1.046 120 K CA 1.989 58.335 56.287 0.098 0.000 0.938 120 K CB -0.203 32.333 32.500 0.059 0.000 0.737 120 K HN 0.609 nan 8.250 nan 0.000 0.458 121 E N -0.365 119.919 120.200 0.140 0.000 2.204 121 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 121 E C -0.048 176.627 176.600 0.124 0.000 0.990 121 E CA 0.390 56.863 56.400 0.122 0.000 0.821 121 E CB 0.009 29.810 29.700 0.168 0.000 0.750 121 E HN 0.168 nan 8.360 nan 0.000 0.477 122 F N 2.833 122.808 119.950 0.042 0.000 2.661 122 F HA 0.095 4.621 4.527 -0.000 0.000 0.356 122 F C 0.125 175.942 175.800 0.030 0.000 1.244 122 F CA -0.268 57.742 58.000 0.016 0.000 1.290 122 F CB -0.507 38.544 39.000 0.085 0.000 1.677 122 F HN -0.162 nan 8.300 nan 0.000 0.649 123 T N 1.912 116.371 114.554 -0.158 0.000 2.813 123 T HA 0.186 4.536 4.350 -0.000 0.000 0.297 123 T C -1.568 173.005 174.700 -0.212 0.000 1.036 123 T CA -1.384 60.643 62.100 -0.121 0.000 1.044 123 T CB 1.069 69.888 68.868 -0.083 0.000 0.993 123 T HN 0.180 nan 8.240 nan 0.000 0.535 124 P HA -0.032 nan 4.420 nan 0.000 0.215 124 P C -1.460 175.766 177.300 -0.124 0.000 1.157 124 P CA 1.273 64.312 63.100 -0.101 0.000 0.874 124 P CB -1.130 30.546 31.700 -0.040 0.000 0.790 125 P HA -0.102 nan 4.420 nan 0.000 0.217 125 P C 1.590 178.816 177.300 -0.124 0.000 1.150 125 P CA 1.031 64.075 63.100 -0.092 0.000 0.832 125 P CB -0.425 31.235 31.700 -0.066 0.000 0.787 126 V N -0.053 119.746 119.914 -0.192 0.000 2.358 126 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 126 V C 2.723 178.647 176.094 -0.283 0.000 1.047 126 V CA 1.856 64.035 62.300 -0.202 0.000 1.035 126 V CB -1.198 30.467 31.823 -0.263 0.000 0.658 126 V HN 0.190 nan 8.190 nan 0.000 0.452 127 Q N 0.107 119.541 119.800 -0.609 0.000 2.096 127 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 127 Q C 2.251 178.225 176.000 -0.042 0.000 0.982 127 Q CA 2.164 57.696 55.803 -0.451 0.000 0.850 127 Q CB -0.292 28.243 28.738 -0.337 0.000 0.901 127 Q HN 0.618 nan 8.270 nan 0.000 0.422 128 A N 0.790 123.571 122.820 -0.065 0.000 1.908 128 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 128 A C 2.288 179.860 177.584 -0.020 0.000 1.181 128 A CA 1.804 53.830 52.037 -0.019 0.000 0.627 128 A CB -0.983 17.995 19.000 -0.036 0.000 0.818 128 A HN 0.586 nan 8.150 nan 0.000 0.445 129 A N -1.574 121.220 122.820 -0.043 0.000 1.902 129 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 129 A C 2.081 179.600 177.584 -0.108 0.000 1.181 129 A CA 1.531 53.507 52.037 -0.101 0.000 0.623 129 A CB -0.818 18.107 19.000 -0.125 0.000 0.818 129 A HN 0.578 nan 8.150 nan 0.000 0.443 130 Y N 0.287 120.610 120.300 0.038 0.000 2.274 130 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 130 Y C 2.821 178.805 175.900 0.141 0.000 1.145 130 Y CA 1.652 59.842 58.100 0.151 0.000 1.203 130 Y CB -0.007 38.645 38.460 0.320 0.000 0.984 130 Y HN 0.332 nan 8.280 nan 0.000 0.533 131 Q N 0.470 120.399 119.800 0.214 0.000 2.119 131 Q HA -0.177 4.163 4.340 -0.000 0.000 0.201 131 Q C 2.006 178.056 176.000 0.083 0.000 0.972 131 Q CA 1.318 57.213 55.803 0.154 0.000 0.847 131 Q CB -0.281 28.527 28.738 0.117 0.000 0.903 131 Q HN 0.522 nan 8.270 nan 0.000 0.433 132 K N 0.117 120.525 120.400 0.014 0.000 2.063 132 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 132 K C 2.245 178.819 176.600 -0.044 0.000 1.048 132 K CA 1.341 57.606 56.287 -0.037 0.000 0.928 132 K CB -0.181 32.228 32.500 -0.152 0.000 0.713 132 K HN -0.011 nan 8.250 nan 0.000 0.442 133 V N 1.598 121.468 119.914 -0.073 0.000 2.255 133 V HA -0.243 3.876 4.120 -0.000 0.000 0.247 133 V C 2.459 178.549 176.094 -0.006 0.000 1.051 133 V CA 2.070 64.300 62.300 -0.115 0.000 1.018 133 V CB -0.644 31.049 31.823 -0.216 0.000 0.641 133 V HN 0.271 nan 8.190 nan 0.000 0.445 134 V N -0.767 119.242 119.914 0.159 0.000 2.515 134 V HA -0.096 4.024 4.120 -0.000 0.000 0.250 134 V C 2.454 178.598 176.094 0.084 0.000 1.058 134 V CA 1.805 64.229 62.300 0.207 0.000 1.064 134 V CB -1.302 30.674 31.823 0.256 0.000 0.675 134 V HN 0.385 nan 8.190 nan 0.000 0.461 135 A N 1.482 124.339 122.820 0.062 0.000 1.902 135 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 135 A C 2.413 179.995 177.584 -0.003 0.000 1.181 135 A CA 1.990 54.048 52.037 0.037 0.000 0.623 135 A CB -1.535 17.494 19.000 0.048 0.000 0.818 135 A HN 0.704 nan 8.150 nan 0.000 0.443 136 G N -0.602 108.181 108.800 -0.028 0.000 2.418 136 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 136 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 136 G C 1.504 176.326 174.900 -0.130 0.000 1.158 136 G CA 1.250 46.312 45.100 -0.065 0.000 0.771 136 G HN 0.317 nan 8.290 nan 0.000 0.545 137 V N 1.495 121.290 119.914 -0.197 0.000 2.343 137 V HA -0.113 4.006 4.120 -0.000 0.000 0.247 137 V C 3.317 179.167 176.094 -0.407 0.000 1.051 137 V CA 2.010 64.051 62.300 -0.431 0.000 1.036 137 V CB -0.833 30.730 31.823 -0.433 0.000 0.654 137 V HN 0.474 nan 8.190 nan 0.000 0.451 138 A N 0.310 123.023 122.820 -0.178 0.000 1.902 138 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 138 A C 2.229 179.813 177.584 0.000 0.000 1.181 138 A CA 2.061 54.065 52.037 -0.056 0.000 0.623 138 A CB -0.830 18.219 19.000 0.082 0.000 0.818 138 A HN 0.613 nan 8.150 nan 0.000 0.443 139 N N 0.405 119.095 118.700 -0.016 0.000 2.120 139 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 139 N C 1.902 177.428 175.510 0.028 0.000 1.024 139 N CA 1.512 54.575 53.050 0.021 0.000 0.852 139 N CB -0.216 38.275 38.487 0.007 0.000 1.003 139 N HN 0.365 nan 8.380 nan 0.000 0.424 140 A N 1.415 124.203 122.820 -0.054 0.000 1.898 140 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 140 A C 2.384 179.986 177.584 0.029 0.000 1.181 140 A CA 0.631 52.661 52.037 -0.012 0.000 0.620 140 A CB -0.646 18.360 19.000 0.009 0.000 0.819 140 A HN 0.329 nan 8.150 nan 0.000 0.442 141 L N -0.879 120.235 121.223 -0.180 0.000 2.275 141 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 141 L C 2.750 179.750 176.870 0.218 0.000 1.119 141 L CA 0.797 55.510 54.840 -0.212 0.000 0.790 141 L CB -0.222 41.267 42.059 -0.950 0.000 0.919 141 L HN 0.445 nan 8.230 nan 0.000 0.443 142 A N -1.998 120.975 122.820 0.255 0.000 2.178 142 A HA -0.152 4.168 4.320 -0.000 0.000 0.211 142 A C 2.108 179.891 177.584 0.330 0.000 1.157 142 A CA 0.389 52.561 52.037 0.225 0.000 0.780 142 A CB -0.665 18.362 19.000 0.045 0.000 0.828 142 A HN 0.432 nan 8.150 nan 0.000 0.476 143 H N 0.087 119.282 119.070 0.209 0.000 2.423 143 H HA 0.014 4.570 4.556 -0.000 0.000 0.297 143 H C 0.541 175.991 175.328 0.202 0.000 1.075 143 H CA 1.163 57.309 56.048 0.162 0.000 1.342 143 H CB 0.305 30.128 29.762 0.101 0.000 1.395 143 H HN 0.176 nan 8.280 nan 0.000 0.530 144 K N 0.646 121.193 120.400 0.245 0.000 2.410 144 K HA 0.031 4.350 4.320 -0.000 0.000 0.200 144 K C -0.483 176.245 176.600 0.213 0.000 1.023 144 K CA -0.260 56.115 56.287 0.146 0.000 1.149 144 K CB -0.509 32.072 32.500 0.136 0.000 0.859 144 K HN 0.201 nan 8.250 nan 0.000 0.514 145 Y N 1.710 122.081 120.300 0.118 0.000 2.480 145 Y HA 0.029 4.579 4.550 -0.000 0.000 0.338 145 Y C 1.212 177.196 175.900 0.140 0.000 1.220 145 Y CA 0.342 58.512 58.100 0.116 0.000 1.430 145 Y CB 0.411 38.907 38.460 0.059 0.000 1.311 145 Y HN 0.332 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.082 56.048 0.057 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496