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 1xso_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKAVCVLAGS GDVKGVVHFE QQDGAVSVEG KIEGLTDGLH GFHIHVFGDN DATA SEQUENCE TNGcMSAGSH FNPENKNHGA PGDTDRHVGD LGNVTAEXGG VAQFKITDSL DATA SEQUENCE ISLKGPNSII GRTAVVHEKA DDLGKGGNDE SLKTGNAGGR LAcGVIGYSP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.180 176.094 0.143 0.000 1.182 2 V CA 0.000 62.376 62.300 0.127 0.000 1.235 2 V CB 0.000 31.919 31.823 0.161 0.000 1.184 3 K N 3.446 123.949 120.400 0.172 0.000 2.375 3 K HA 0.971 5.292 4.320 0.001 0.000 0.249 3 K C -0.639 176.078 176.600 0.195 0.000 0.942 3 K CA -0.088 56.307 56.287 0.181 0.000 0.806 3 K CB 2.299 34.895 32.500 0.161 0.000 1.227 3 K HN 1.269 nan 8.250 nan 0.000 0.430 4 A N 1.166 124.111 122.820 0.209 0.000 2.566 4 A HA 0.852 5.172 4.320 0.001 0.000 0.292 4 A C -1.660 176.081 177.584 0.262 0.000 1.112 4 A CA -0.729 51.397 52.037 0.147 0.000 0.707 4 A CB 2.013 20.994 19.000 -0.033 0.000 1.302 4 A HN 0.412 nan 8.150 nan 0.000 0.409 5 V N -0.688 119.324 119.914 0.162 0.000 3.178 5 V HA 0.694 4.814 4.120 0.001 0.000 0.302 5 V C -1.312 174.835 176.094 0.087 0.000 1.262 5 V CA -0.026 62.312 62.300 0.063 0.000 1.030 5 V CB 1.956 33.709 31.823 -0.117 0.000 1.074 5 V HN 2.004 nan 8.190 nan 0.000 0.438 6 C N 3.061 122.401 119.300 0.068 0.000 2.783 6 C HA 0.879 5.340 4.460 0.001 0.000 0.312 6 C C -0.868 174.131 174.990 0.015 0.000 1.182 6 C CA -0.796 58.268 59.018 0.076 0.000 1.432 6 C CB 0.486 28.313 27.740 0.144 0.000 1.933 6 C HN 0.747 nan 8.230 nan 0.000 0.473 7 V N 3.876 123.797 119.914 0.010 0.000 2.370 7 V HA 0.423 4.543 4.120 0.001 0.000 0.283 7 V C 0.071 176.179 176.094 0.022 0.000 1.023 7 V CA -0.194 62.109 62.300 0.004 0.000 0.857 7 V CB 1.268 33.089 31.823 -0.003 0.000 0.985 7 V HN 0.830 nan 8.190 nan 0.000 0.443 8 L N 4.864 126.106 121.223 0.033 0.000 2.292 8 L HA 0.862 5.203 4.340 0.001 0.000 0.284 8 L C 0.304 177.183 176.870 0.015 0.000 1.065 8 L CA -0.035 54.827 54.840 0.037 0.000 0.806 8 L CB 1.344 43.444 42.059 0.069 0.000 1.175 8 L HN 0.769 nan 8.230 nan 0.000 0.431 9 A N 2.127 124.949 122.820 0.004 0.000 2.587 9 A HA 0.952 5.272 4.320 0.001 0.000 0.293 9 A C -0.492 177.085 177.584 -0.011 0.000 1.087 9 A CA 0.033 52.068 52.037 -0.003 0.000 0.692 9 A CB 1.944 20.942 19.000 -0.003 0.000 1.291 9 A HN 0.769 nan 8.150 nan 0.000 0.407 10 G N -1.030 107.763 108.800 -0.012 0.000 2.731 10 G HA2 0.511 4.472 3.960 0.001 0.000 0.309 10 G HA3 0.511 4.472 3.960 0.001 0.000 0.309 10 G C 0.594 175.488 174.900 -0.010 0.000 1.273 10 G CA 0.535 45.626 45.100 -0.016 0.000 0.798 10 G HN 1.323 nan 8.290 nan 0.000 0.509 11 S N -0.870 114.825 115.700 -0.009 0.000 2.489 11 S HA 0.292 4.762 4.470 0.001 0.000 0.228 11 S C 1.252 175.850 174.600 -0.003 0.000 0.995 11 S CA 0.897 59.094 58.200 -0.005 0.000 0.934 11 S CB 0.095 63.293 63.200 -0.003 0.000 0.771 11 S HN 1.068 nan 8.310 nan 0.000 0.522 12 G N 1.143 109.940 108.800 -0.004 0.000 3.175 12 G HA2 0.454 4.415 3.960 0.001 0.000 0.153 12 G HA3 0.454 4.415 3.960 0.001 0.000 0.153 12 G C -0.759 174.138 174.900 -0.004 0.000 1.216 12 G CA -0.472 44.627 45.100 -0.002 0.000 0.943 12 G HN 0.170 nan 8.290 nan 0.000 0.611 13 D N -0.830 119.567 120.400 -0.005 0.000 2.349 13 D HA 0.220 4.860 4.640 0.001 0.000 0.214 13 D C 0.540 176.834 176.300 -0.011 0.000 1.063 13 D CA -0.058 53.938 54.000 -0.006 0.000 0.847 13 D CB 0.817 41.614 40.800 -0.004 0.000 0.933 13 D HN 0.065 nan 8.370 nan 0.000 0.513 14 V N 2.109 122.014 119.914 -0.015 0.000 2.508 14 V HA 0.212 4.332 4.120 0.001 0.000 0.281 14 V C 0.269 176.354 176.094 -0.015 0.000 1.041 14 V CA 0.052 62.337 62.300 -0.023 0.000 1.016 14 V CB 0.559 32.361 31.823 -0.035 0.000 0.984 14 V HN 0.142 nan 8.190 nan 0.000 0.478 15 K N 3.527 123.920 120.400 -0.012 0.000 2.536 15 K HA 0.918 5.238 4.320 0.001 0.000 0.269 15 K C -0.441 176.159 176.600 0.000 0.000 0.965 15 K CA -0.744 55.541 56.287 -0.003 0.000 0.860 15 K CB 2.668 35.165 32.500 -0.005 0.000 1.423 15 K HN 0.836 nan 8.250 nan 0.000 0.438 16 G N 0.082 108.887 108.800 0.008 0.000 2.430 16 G HA2 0.502 4.462 3.960 0.001 0.000 0.300 16 G HA3 0.502 4.462 3.960 0.001 0.000 0.300 16 G C -1.916 172.983 174.900 -0.001 0.000 1.330 16 G CA -0.662 44.441 45.100 0.004 0.000 0.813 16 G HN 0.445 nan 8.290 nan 0.000 0.487 17 V N -0.444 119.454 119.914 -0.027 0.000 2.808 17 V HA 0.701 4.821 4.120 0.001 0.000 0.308 17 V C -0.625 175.398 176.094 -0.118 0.000 1.099 17 V CA -0.660 61.601 62.300 -0.066 0.000 0.920 17 V CB 1.821 33.608 31.823 -0.061 0.000 1.014 17 V HN 0.779 nan 8.190 nan 0.000 0.425 18 V N 3.701 123.521 119.914 -0.156 0.000 2.588 18 V HA 0.555 4.676 4.120 0.001 0.000 0.304 18 V C -0.715 175.131 176.094 -0.413 0.000 1.042 18 V CA -0.666 61.486 62.300 -0.247 0.000 0.877 18 V CB 1.894 33.663 31.823 -0.091 0.000 0.996 18 V HN 0.844 nan 8.190 nan 0.000 0.425 19 H N 3.569 122.424 119.070 -0.358 0.000 2.499 19 H HA 0.631 5.187 4.556 -0.001 0.000 0.340 19 H C -1.426 173.635 175.328 -0.444 0.000 1.148 19 H CA -0.255 55.650 56.048 -0.237 0.000 1.215 19 H CB 2.054 31.732 29.762 -0.140 0.000 1.529 19 H HN 0.498 nan 8.280 nan 0.000 0.510 20 F N 0.644 120.674 119.950 0.133 0.000 2.556 20 F HA 0.305 4.832 4.527 -0.000 0.000 0.314 20 F C 0.228 176.083 175.800 0.091 0.000 1.106 20 F CA -0.666 57.394 58.000 0.100 0.000 0.911 20 F CB 2.333 41.374 39.000 0.069 0.000 1.190 20 F HN 0.468 nan 8.300 nan 0.000 0.448 21 E N 2.193 122.536 120.200 0.238 0.000 2.331 21 E HA 0.446 4.796 4.350 0.001 0.000 0.275 21 E C -1.878 174.804 176.600 0.137 0.000 0.895 21 E CA -0.699 55.799 56.400 0.163 0.000 0.753 21 E CB 2.427 32.191 29.700 0.105 0.000 1.216 21 E HN 0.720 nan 8.360 nan 0.000 0.434 22 Q N 2.570 122.439 119.800 0.115 0.000 2.315 22 Q HA 0.279 4.620 4.340 0.001 0.000 0.273 22 Q C -1.580 174.465 176.000 0.074 0.000 1.053 22 Q CA -0.844 55.014 55.803 0.092 0.000 0.817 22 Q CB 1.779 30.572 28.738 0.093 0.000 1.326 22 Q HN 0.419 nan 8.270 nan 0.000 0.423 23 Q N 2.737 122.573 119.800 0.060 0.000 2.312 23 Q HA 0.211 4.551 4.340 0.001 0.000 0.263 23 Q C -0.047 175.979 176.000 0.043 0.000 0.995 23 Q CA 0.241 56.073 55.803 0.048 0.000 0.853 23 Q CB 1.948 30.710 28.738 0.039 0.000 1.300 23 Q HN 0.997 nan 8.270 nan 0.000 0.448 24 D N 1.669 122.092 120.400 0.039 0.000 4.565 24 D HA -0.368 4.272 4.640 0.001 0.000 0.225 24 D C 0.738 177.062 176.300 0.040 0.000 0.678 24 D CA 1.814 55.835 54.000 0.035 0.000 1.701 24 D CB -1.291 39.527 40.800 0.029 0.000 1.028 24 D HN 0.988 nan 8.370 nan 0.000 0.400 25 G N 1.174 109.999 108.800 0.041 0.000 2.447 25 G HA2 0.444 4.404 3.960 0.001 0.000 0.220 25 G HA3 0.444 4.404 3.960 0.001 0.000 0.220 25 G C -0.143 174.788 174.900 0.051 0.000 1.261 25 G CA 1.212 46.337 45.100 0.041 0.000 1.000 25 G HN 1.496 nan 8.290 nan 0.000 0.515 26 A N -1.056 121.795 122.820 0.051 0.000 2.425 26 A HA 0.595 4.916 4.320 0.001 0.000 0.242 26 A C 0.619 178.252 177.584 0.081 0.000 1.077 26 A CA 0.661 52.736 52.037 0.063 0.000 0.781 26 A CB 0.510 19.544 19.000 0.057 0.000 1.020 26 A HN 1.853 nan 8.150 nan 0.000 0.494 27 V N 1.958 121.935 119.914 0.104 0.000 2.427 27 V HA 0.330 4.450 4.120 0.001 0.000 0.286 27 V C 0.402 176.582 176.094 0.143 0.000 1.034 27 V CA -0.337 62.048 62.300 0.141 0.000 0.893 27 V CB 1.472 33.408 31.823 0.189 0.000 0.982 27 V HN 0.852 nan 8.190 nan 0.000 0.452 28 S N 3.799 119.575 115.700 0.127 0.000 2.475 28 S HA 0.560 5.030 4.470 0.001 0.000 0.281 28 S C -0.293 174.356 174.600 0.081 0.000 1.198 28 S CA -0.470 57.784 58.200 0.090 0.000 1.063 28 S CB 1.328 64.558 63.200 0.050 0.000 0.972 28 S HN 0.480 nan 8.310 nan 0.000 0.486 29 V N 4.265 124.204 119.914 0.042 0.000 2.444 29 V HA 0.445 4.565 4.120 0.001 0.000 0.294 29 V C -0.279 175.734 176.094 -0.135 0.000 1.022 29 V CA -0.597 61.657 62.300 -0.078 0.000 0.850 29 V CB 1.468 33.342 31.823 0.085 0.000 0.992 29 V HN 0.842 nan 8.190 nan 0.000 0.426 30 E N 3.018 123.048 120.200 -0.282 0.000 2.246 30 E HA 0.740 5.091 4.350 0.001 0.000 0.266 30 E C -0.131 176.122 176.600 -0.578 0.000 0.880 30 E CA -0.560 55.612 56.400 -0.380 0.000 0.762 30 E CB 2.789 32.353 29.700 -0.227 0.000 1.180 30 E HN 0.832 nan 8.360 nan 0.000 0.416 31 G N 1.807 109.949 108.800 -1.097 0.000 2.695 31 G HA2 0.580 4.540 3.960 0.001 0.000 0.290 31 G HA3 0.580 4.540 3.960 0.001 0.000 0.290 31 G C -1.544 172.843 174.900 -0.854 0.000 1.410 31 G CA -0.629 43.847 45.100 -1.039 0.000 0.844 31 G HN 0.276 nan 8.290 nan 0.000 0.478 32 K N 0.293 120.457 120.400 -0.393 0.000 2.535 32 K HA 0.630 4.950 4.320 0.001 0.000 0.250 32 K C -1.532 175.034 176.600 -0.057 0.000 0.948 32 K CA -0.666 55.515 56.287 -0.177 0.000 0.796 32 K CB 1.625 34.052 32.500 -0.123 0.000 1.216 32 K HN 0.416 nan 8.250 nan 0.000 0.432 33 I N 3.384 123.959 120.570 0.009 0.000 2.466 33 I HA 0.303 4.474 4.170 0.001 0.000 0.289 33 I C -0.606 175.506 176.117 -0.009 0.000 1.026 33 I CA -0.761 60.549 61.300 0.017 0.000 1.078 33 I CB 2.187 40.214 38.000 0.045 0.000 1.249 33 I HN 0.563 nan 8.210 nan 0.000 0.429 34 E N 3.626 123.815 120.200 -0.018 0.000 2.207 34 E HA 0.617 4.967 4.350 0.001 0.000 0.270 34 E C 0.439 177.020 176.600 -0.032 0.000 0.927 34 E CA -0.601 55.786 56.400 -0.022 0.000 0.799 34 E CB 2.014 31.704 29.700 -0.016 0.000 1.172 34 E HN 0.902 nan 8.360 nan 0.000 0.404 35 G N 1.715 110.496 108.800 -0.031 0.000 2.144 35 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 35 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 35 G C -0.051 174.819 174.900 -0.050 0.000 0.988 35 G CA -0.429 44.653 45.100 -0.031 0.000 0.659 35 G HN 0.333 nan 8.290 nan 0.000 0.522 36 L N 1.934 123.107 121.223 -0.084 0.000 2.375 36 L HA 0.554 4.895 4.340 0.001 0.000 0.271 36 L C 1.523 178.386 176.870 -0.012 0.000 1.107 36 L CA -0.236 54.510 54.840 -0.157 0.000 0.806 36 L CB 1.186 43.035 42.059 -0.349 0.000 1.146 36 L HN 0.365 nan 8.230 nan 0.000 0.447 37 T N -2.051 112.561 114.554 0.096 0.000 2.898 37 T HA 0.138 4.489 4.350 0.001 0.000 0.301 37 T C -0.173 174.666 174.700 0.232 0.000 1.049 37 T CA -1.074 61.121 62.100 0.158 0.000 1.095 37 T CB 0.620 69.586 68.868 0.163 0.000 0.976 37 T HN 0.336 nan 8.240 nan 0.000 0.539 38 D N 1.210 121.684 120.400 0.123 0.000 2.472 38 D HA 0.496 5.136 4.640 0.001 0.000 0.237 38 D C 1.038 177.388 176.300 0.084 0.000 1.141 38 D CA 1.476 55.536 54.000 0.101 0.000 0.875 38 D CB 0.245 41.079 40.800 0.056 0.000 1.192 38 D HN 1.107 nan 8.370 nan 0.000 0.450 39 G N 0.149 108.992 108.800 0.071 0.000 2.318 39 G HA2 -0.076 3.885 3.960 0.001 0.000 0.367 39 G HA3 -0.076 3.885 3.960 0.001 0.000 0.367 39 G C -1.113 173.781 174.900 -0.010 0.000 1.260 39 G CA -0.991 44.108 45.100 -0.002 0.000 1.055 39 G HN 0.446 nan 8.290 nan 0.000 0.484 40 L N 1.417 122.574 121.223 -0.110 0.000 2.349 40 L HA 0.552 4.892 4.340 0.001 0.000 0.275 40 L C 0.127 176.815 176.870 -0.303 0.000 1.115 40 L CA -0.613 54.167 54.840 -0.101 0.000 0.820 40 L CB 1.012 43.036 42.059 -0.059 0.000 1.135 40 L HN 0.540 nan 8.230 nan 0.000 0.445 41 H N 1.704 120.776 119.070 0.004 0.000 2.782 41 H HA 0.231 4.788 4.556 0.001 0.000 0.347 41 H C -0.037 175.304 175.328 0.022 0.000 1.038 41 H CA -0.682 55.380 56.048 0.024 0.000 1.255 41 H CB 2.073 31.849 29.762 0.022 0.000 1.623 41 H HN 0.765 nan 8.280 nan 0.000 0.525 42 G N 1.761 110.640 108.800 0.131 0.000 2.432 42 G HA2 0.219 4.180 3.960 0.001 0.000 0.239 42 G HA3 0.219 4.180 3.960 0.001 0.000 0.239 42 G C -0.993 173.897 174.900 -0.018 0.000 1.291 42 G CA 0.052 45.155 45.100 0.004 0.000 0.863 42 G HN 0.400 nan 8.290 nan 0.000 0.560 43 F N 2.562 122.323 119.950 -0.314 0.000 2.612 43 F HA 0.527 5.054 4.527 -0.000 0.000 0.332 43 F C -0.273 175.502 175.800 -0.040 0.000 1.167 43 F CA -0.854 57.026 58.000 -0.200 0.000 0.970 43 F CB 1.181 40.058 39.000 -0.205 0.000 1.234 43 F HN 0.629 nan 8.300 nan 0.000 0.453 44 H N 5.059 123.930 119.070 -0.330 0.000 2.928 44 H HA 0.589 5.145 4.556 0.001 0.000 0.371 44 H C -0.983 174.180 175.328 -0.276 0.000 1.186 44 H CA -1.366 54.526 56.048 -0.260 0.000 1.134 44 H CB 2.267 31.953 29.762 -0.126 0.000 1.824 44 H HN 0.228 nan 8.280 nan 0.000 0.554 45 I N 2.561 123.099 120.570 -0.054 0.000 2.304 45 I HA 0.142 4.312 4.170 0.001 0.000 0.291 45 I C 0.368 176.520 176.117 0.059 0.000 1.018 45 I CA -0.070 61.220 61.300 -0.016 0.000 1.260 45 I CB 0.078 38.063 38.000 -0.026 0.000 1.390 45 I HN 0.541 nan 8.210 nan 0.000 0.475 46 H N 3.931 122.991 119.070 -0.017 0.000 2.488 46 H HA 0.207 4.764 4.556 0.001 0.000 0.347 46 H C 0.881 176.159 175.328 -0.083 0.000 1.174 46 H CA -0.571 55.501 56.048 0.041 0.000 1.307 46 H CB 3.313 33.131 29.762 0.093 0.000 1.517 46 H HN 0.389 nan 8.280 nan 0.000 0.554 47 V N 2.757 122.626 119.914 -0.076 0.000 2.358 47 V HA -0.150 3.970 4.120 0.001 0.000 0.246 47 V C 0.164 175.994 176.094 -0.440 0.000 1.047 47 V CA 1.625 63.720 62.300 -0.343 0.000 1.035 47 V CB -0.205 31.288 31.823 -0.549 0.000 0.658 47 V HN 0.327 nan 8.190 nan 0.000 0.452 48 F N 0.075 120.023 119.950 -0.004 0.000 2.399 48 F HA 0.623 5.150 4.527 0.000 0.000 0.334 48 F C 1.131 176.902 175.800 -0.048 0.000 1.097 48 F CA -0.466 57.516 58.000 -0.031 0.000 1.076 48 F CB 1.011 40.008 39.000 -0.005 0.000 1.162 48 F HN -0.042 nan 8.300 nan 0.000 0.495 49 G N 0.972 109.852 108.800 0.134 0.000 3.639 49 G HA2 0.074 4.034 3.960 0.001 0.000 0.279 49 G HA3 0.074 4.034 3.960 0.001 0.000 0.279 49 G C -0.755 174.172 174.900 0.046 0.000 1.312 49 G CA -0.116 45.008 45.100 0.040 0.000 1.355 49 G HN 0.493 nan 8.290 nan 0.000 0.595 50 D N 0.162 120.604 120.400 0.070 0.000 2.441 50 D HA 0.111 4.751 4.640 0.001 0.000 0.231 50 D C 0.128 176.436 176.300 0.015 0.000 1.073 50 D CA -0.535 53.478 54.000 0.022 0.000 0.850 50 D CB 0.505 41.297 40.800 -0.013 0.000 1.062 50 D HN 0.196 nan 8.370 nan 0.000 0.524 51 N N 2.416 121.115 118.700 -0.000 0.000 2.273 51 N HA -0.050 4.691 4.740 0.001 0.000 0.231 51 N C 1.161 176.665 175.510 -0.010 0.000 1.134 51 N CA 0.089 53.136 53.050 -0.006 0.000 0.856 51 N CB 0.543 39.025 38.487 -0.008 0.000 1.068 51 N HN 0.424 nan 8.380 nan 0.000 0.510 52 T N -2.303 112.243 114.554 -0.014 0.000 2.867 52 T HA -0.112 4.238 4.350 0.001 0.000 0.268 52 T C 1.004 175.695 174.700 -0.014 0.000 1.057 52 T CA 0.936 63.026 62.100 -0.017 0.000 1.136 52 T CB -0.169 68.683 68.868 -0.025 0.000 0.874 52 T HN 0.157 nan 8.240 nan 0.000 0.466 53 N N 0.737 119.429 118.700 -0.012 0.000 2.699 53 N HA 0.397 5.138 4.740 0.001 0.000 0.317 53 N C 0.825 176.331 175.510 -0.007 0.000 1.661 53 N CA 0.197 53.242 53.050 -0.009 0.000 0.979 53 N CB -0.138 38.345 38.487 -0.007 0.000 1.329 53 N HN 0.609 nan 8.380 nan 0.000 0.497 54 G N 0.590 109.384 108.800 -0.010 0.000 2.564 54 G HA2 -0.359 3.601 3.960 0.001 0.000 0.273 54 G HA3 -0.359 3.601 3.960 0.001 0.000 0.273 54 G C 0.830 175.718 174.900 -0.019 0.000 1.242 54 G CA 0.150 45.242 45.100 -0.014 0.000 0.951 54 G HN 0.458 nan 8.290 nan 0.000 0.564 55 c N -0.157 118.424 118.600 -0.032 0.000 2.500 55 c HA 0.182 4.752 4.570 0.001 0.000 0.273 55 c C 2.967 177.032 174.090 -0.042 0.000 1.428 55 c CA 1.550 57.844 56.329 -0.057 0.000 1.766 55 c CB -1.106 41.345 42.510 -0.099 0.000 1.817 55 c HN 0.555 nan 8.230 nan 0.000 0.543 56 M N 2.052 121.645 119.600 -0.011 0.000 2.229 56 M HA -0.084 4.396 4.480 0.001 0.000 0.264 56 M C 2.297 178.622 176.300 0.041 0.000 1.063 56 M CA 1.514 56.824 55.300 0.016 0.000 1.114 56 M CB -0.582 32.030 32.600 0.019 0.000 1.387 56 M HN 0.447 nan 8.290 nan 0.000 0.420 57 S N -0.918 114.801 115.700 0.032 0.000 2.607 57 S HA 0.216 4.686 4.470 0.001 0.000 0.224 57 S C 1.797 176.464 174.600 0.111 0.000 0.969 57 S CA 0.423 58.650 58.200 0.045 0.000 0.927 57 S CB -0.613 62.589 63.200 0.004 0.000 0.772 57 S HN 0.387 nan 8.310 nan 0.000 0.533 58 A N 1.333 124.224 122.820 0.118 0.000 2.206 58 A HA 0.524 4.844 4.320 0.001 0.000 0.211 58 A C 1.575 179.349 177.584 0.316 0.000 1.158 58 A CA 0.557 52.706 52.037 0.186 0.000 0.761 58 A CB -1.205 17.832 19.000 0.062 0.000 0.801 58 A HN 1.352 nan 8.150 nan 0.000 0.473 59 G N -0.618 108.372 108.800 0.318 0.000 2.593 59 G HA2 -0.085 3.875 3.960 0.001 0.000 0.237 59 G HA3 -0.085 3.875 3.960 0.001 0.000 0.237 59 G C 0.376 175.452 174.900 0.293 0.000 1.312 59 G CA 0.325 45.618 45.100 0.322 0.000 0.896 59 G HN 1.660 nan 8.290 nan 0.000 0.574 60 S N -1.282 114.485 115.700 0.112 0.000 2.666 60 S HA 0.612 5.082 4.470 0.001 0.000 0.279 60 S C 0.422 174.907 174.600 -0.191 0.000 1.149 60 S CA 0.067 58.234 58.200 -0.055 0.000 1.020 60 S CB 0.688 63.816 63.200 -0.121 0.000 1.127 60 S HN 0.860 nan 8.310 nan 0.000 0.537 61 H N -0.520 118.261 119.070 -0.481 0.000 2.790 61 H HA 0.182 4.739 4.556 0.000 0.000 0.358 61 H C -0.518 174.611 175.328 -0.332 0.000 1.103 61 H CA -0.420 55.319 56.048 -0.514 0.000 1.426 61 H CB 0.290 29.741 29.762 -0.518 0.000 1.424 61 H HN 0.459 nan 8.280 nan 0.000 0.599 62 F N 3.356 123.164 119.950 -0.237 0.000 2.533 62 F HA 0.013 4.541 4.527 0.001 0.000 0.378 62 F C 0.129 175.812 175.800 -0.196 0.000 1.070 62 F CA -0.553 57.317 58.000 -0.217 0.000 1.172 62 F CB -0.149 38.751 39.000 -0.168 0.000 1.085 62 F HN 0.468 nan 8.300 nan 0.000 0.552 63 N N 7.898 126.315 118.700 -0.473 0.000 2.687 63 N HA 0.315 5.056 4.740 0.001 0.000 0.275 63 N C -2.212 173.065 175.510 -0.389 0.000 1.789 63 N CA -1.474 51.329 53.050 -0.412 0.000 0.806 63 N CB 0.567 38.843 38.487 -0.350 0.000 1.256 63 N HN 0.261 nan 8.380 nan 0.000 0.500 64 P HA 0.007 nan 4.420 nan 0.000 0.233 64 P C 0.067 177.239 177.300 -0.213 0.000 1.167 64 P CA 0.907 63.789 63.100 -0.363 0.000 0.770 64 P CB 0.499 31.930 31.700 -0.449 0.000 0.837 65 E N -0.155 119.925 120.200 -0.200 0.000 2.463 65 E HA 0.086 4.436 4.350 0.001 0.000 0.193 65 E C -0.195 176.362 176.600 -0.073 0.000 1.041 65 E CA -0.315 56.017 56.400 -0.114 0.000 0.879 65 E CB -0.304 29.337 29.700 -0.100 0.000 0.997 65 E HN 0.161 nan 8.360 nan 0.000 0.478 66 N N 2.365 121.024 118.700 -0.068 0.000 2.708 66 N HA -0.134 4.606 4.740 0.001 0.000 0.255 66 N C -0.750 174.759 175.510 -0.003 0.000 1.046 66 N CA 0.980 54.012 53.050 -0.030 0.000 0.715 66 N CB -0.475 37.992 38.487 -0.034 0.000 0.895 66 N HN 0.195 nan 8.380 nan 0.000 0.545 67 K N 0.662 121.083 120.400 0.034 0.000 2.346 67 K HA 0.395 4.716 4.320 0.001 0.000 0.238 67 K C 0.296 176.919 176.600 0.039 0.000 1.039 67 K CA -0.678 55.617 56.287 0.013 0.000 0.861 67 K CB 1.094 33.573 32.500 -0.035 0.000 1.278 67 K HN 0.126 nan 8.250 nan 0.000 0.460 68 N N 0.026 118.684 118.700 -0.071 0.000 2.408 68 N HA 0.052 4.792 4.740 0.001 0.000 0.260 68 N C -0.470 174.726 175.510 -0.523 0.000 1.242 68 N CA -0.455 52.512 53.050 -0.139 0.000 0.959 68 N CB 0.277 38.713 38.487 -0.086 0.000 1.201 68 N HN 0.411 nan 8.380 nan 0.000 0.511 69 H N -1.233 117.432 119.070 -0.676 0.000 2.848 69 H HA 0.408 4.964 4.556 0.000 0.000 0.341 69 H C 0.219 175.347 175.328 -0.333 0.000 1.060 69 H CA 0.665 56.282 56.048 -0.718 0.000 1.444 69 H CB 0.141 29.717 29.762 -0.310 0.000 1.446 69 H HN 0.584 nan 8.280 nan 0.000 0.583 70 G N 1.705 110.015 108.800 -0.817 0.000 2.782 70 G HA2 0.579 4.539 3.960 0.001 0.000 0.304 70 G HA3 0.579 4.539 3.960 0.001 0.000 0.304 70 G C -1.346 173.297 174.900 -0.428 0.000 1.315 70 G CA -0.407 44.427 45.100 -0.442 0.000 0.791 70 G HN 0.870 nan 8.290 nan 0.000 0.519 71 A N -0.046 122.653 122.820 -0.203 0.000 2.286 71 A HA 0.733 5.053 4.320 0.001 0.000 0.286 71 A C -1.084 176.445 177.584 -0.092 0.000 1.097 71 A CA -1.089 50.882 52.037 -0.110 0.000 0.821 71 A CB 0.819 19.788 19.000 -0.053 0.000 1.076 71 A HN 0.321 nan 8.150 nan 0.000 0.490 72 P HA -0.117 nan 4.420 nan 0.000 0.218 72 P C 1.339 178.629 177.300 -0.017 0.000 1.148 72 P CA 1.977 65.067 63.100 -0.016 0.000 0.822 72 P CB 0.013 31.729 31.700 0.026 0.000 0.784 73 G N -1.145 107.645 108.800 -0.017 0.000 2.813 73 G HA2 -0.053 3.907 3.960 0.001 0.000 0.209 73 G HA3 -0.053 3.907 3.960 0.001 0.000 0.209 73 G C 0.253 175.137 174.900 -0.027 0.000 1.150 73 G CA 0.021 45.112 45.100 -0.015 0.000 0.785 73 G HN 0.202 nan 8.290 nan 0.000 0.535 74 D N -0.607 119.766 120.400 -0.046 0.000 2.312 74 D HA 0.290 4.931 4.640 0.001 0.000 0.248 74 D C 1.197 177.464 176.300 -0.055 0.000 1.086 74 D CA -0.093 53.874 54.000 -0.055 0.000 0.948 74 D CB 1.519 42.271 40.800 -0.080 0.000 1.162 74 D HN -0.176 nan 8.370 nan 0.000 0.446 75 T N -0.365 114.160 114.554 -0.049 0.000 2.896 75 T HA -0.113 4.238 4.350 0.001 0.000 0.263 75 T C 0.469 175.131 174.700 -0.063 0.000 1.050 75 T CA 0.744 62.816 62.100 -0.047 0.000 1.140 75 T CB -0.053 68.793 68.868 -0.036 0.000 0.877 75 T HN 0.239 nan 8.240 nan 0.000 0.457 76 D N 2.396 122.751 120.400 -0.075 0.000 2.494 76 D HA 0.227 4.867 4.640 0.001 0.000 0.217 76 D C 0.031 176.239 176.300 -0.154 0.000 1.153 76 D CA -0.359 53.584 54.000 -0.096 0.000 0.954 76 D CB -0.020 40.731 40.800 -0.082 0.000 1.034 76 D HN 0.478 nan 8.370 nan 0.000 0.518 77 R N 1.013 121.413 120.500 -0.168 0.000 2.764 77 R HA 0.491 4.832 4.340 0.001 0.000 0.270 77 R C -0.739 175.448 176.300 -0.188 0.000 1.014 77 R CA -0.903 55.042 56.100 -0.258 0.000 0.904 77 R CB 0.966 31.146 30.300 -0.201 0.000 1.236 77 R HN 0.158 nan 8.270 nan 0.000 0.466 78 H N -0.163 118.819 119.070 -0.147 0.000 2.551 78 H HA 0.112 4.668 4.556 0.001 0.000 0.358 78 H C 1.099 176.338 175.328 -0.148 0.000 1.151 78 H CA -0.737 55.231 56.048 -0.134 0.000 1.374 78 H CB 1.707 31.423 29.762 -0.076 0.000 1.473 78 H HN 0.276 nan 8.280 nan 0.000 0.574 79 V N 2.423 122.303 119.914 -0.056 0.000 2.324 79 V HA -0.245 3.875 4.120 0.001 0.000 0.250 79 V C 2.279 178.382 176.094 0.015 0.000 1.060 79 V CA 2.387 64.641 62.300 -0.076 0.000 1.042 79 V CB -0.722 30.961 31.823 -0.234 0.000 0.650 79 V HN 1.083 nan 8.190 nan 0.000 0.450 80 G N -0.717 108.097 108.800 0.023 0.000 2.956 80 G HA2 -0.065 3.895 3.960 0.001 0.000 0.207 80 G HA3 -0.065 3.895 3.960 0.001 0.000 0.207 80 G C 0.111 174.964 174.900 -0.078 0.000 1.162 80 G CA -0.060 45.045 45.100 0.009 0.000 0.796 80 G HN 0.461 nan 8.290 nan 0.000 0.527 81 D N 0.769 121.129 120.400 -0.066 0.000 2.422 81 D HA 0.237 4.878 4.640 0.001 0.000 0.227 81 D C 1.039 177.362 176.300 0.038 0.000 1.190 81 D CA -0.068 53.883 54.000 -0.081 0.000 0.905 81 D CB 1.233 41.889 40.800 -0.240 0.000 1.034 81 D HN 0.113 nan 8.370 nan 0.000 0.507 82 L N 1.296 122.616 121.223 0.162 0.000 2.700 82 L HA 0.263 4.603 4.340 0.001 0.000 0.234 82 L C 1.466 178.460 176.870 0.207 0.000 1.156 82 L CA -0.279 54.684 54.840 0.204 0.000 0.946 82 L CB -0.267 41.978 42.059 0.309 0.000 1.216 82 L HN 0.520 nan 8.230 nan 0.000 0.493 83 G N 0.902 109.825 108.800 0.204 0.000 2.525 83 G HA2 -0.251 3.710 3.960 0.001 0.000 0.248 83 G HA3 -0.251 3.710 3.960 0.001 0.000 0.248 83 G C -0.339 174.648 174.900 0.145 0.000 1.238 83 G CA -0.531 44.662 45.100 0.154 0.000 0.926 83 G HN 0.271 nan 8.290 nan 0.000 0.574 84 N N 0.121 118.862 118.700 0.069 0.000 2.370 84 N HA 0.606 5.347 4.740 0.001 0.000 0.303 84 N C 0.178 175.648 175.510 -0.066 0.000 1.103 84 N CA 0.256 53.323 53.050 0.028 0.000 0.848 84 N CB 2.066 40.569 38.487 0.028 0.000 1.235 84 N HN 1.237 nan 8.380 nan 0.000 0.496 85 V N -1.148 118.694 119.914 -0.120 0.000 2.732 85 V HA 0.680 4.801 4.120 0.001 0.000 0.310 85 V C 0.159 176.232 176.094 -0.036 0.000 1.053 85 V CA -0.461 61.706 62.300 -0.222 0.000 0.957 85 V CB 1.602 33.087 31.823 -0.564 0.000 1.018 85 V HN 0.516 nan 8.190 nan 0.000 0.452 86 T N 3.326 117.878 114.554 -0.003 0.000 2.779 86 T HA 0.759 5.110 4.350 0.001 0.000 0.280 86 T C 0.022 174.765 174.700 0.072 0.000 0.987 86 T CA 0.100 62.230 62.100 0.049 0.000 0.966 86 T CB 1.243 70.131 68.868 0.033 0.000 0.933 86 T HN 1.322 nan 8.240 nan 0.000 0.442 87 A N 3.409 126.297 122.820 0.113 0.000 2.305 87 A HA 0.792 5.113 4.320 0.001 0.000 0.322 87 A C -0.024 177.601 177.584 0.069 0.000 1.187 87 A CA -0.571 51.520 52.037 0.089 0.000 0.825 87 A CB 0.861 19.922 19.000 0.101 0.000 1.164 87 A HN 0.864 nan 8.150 nan 0.000 0.498 91 G N -1.115 107.694 108.800 0.016 0.000 2.179 91 G HA2 -0.080 3.881 3.960 0.001 0.000 0.260 91 G HA3 -0.080 3.881 3.960 0.001 0.000 0.260 91 G C 0.145 175.043 174.900 -0.003 0.000 0.977 91 G CA 0.569 45.674 45.100 0.007 0.000 0.641 91 G HN 1.399 nan 8.290 nan 0.000 0.533 92 V N 0.040 119.956 119.914 0.004 0.000 2.709 92 V HA 0.845 4.966 4.120 0.001 0.000 0.308 92 V C 0.221 176.326 176.094 0.019 0.000 1.062 92 V CA -0.435 61.866 62.300 0.002 0.000 0.901 92 V CB 1.929 33.752 31.823 -0.000 0.000 1.003 92 V HN 1.260 nan 8.190 nan 0.000 0.425 93 A N 3.961 126.799 122.820 0.031 0.000 2.273 93 A HA 0.763 5.084 4.320 0.001 0.000 0.315 93 A C -0.499 177.160 177.584 0.126 0.000 1.256 93 A CA -0.477 51.611 52.037 0.084 0.000 0.851 93 A CB 0.833 19.879 19.000 0.076 0.000 1.172 93 A HN 0.806 nan 8.150 nan 0.000 0.508 94 Q N 1.448 121.307 119.800 0.098 0.000 2.325 94 Q HA 0.651 4.991 4.340 0.001 0.000 0.270 94 Q C -1.515 174.523 176.000 0.064 0.000 1.020 94 Q CA -0.411 55.385 55.803 -0.011 0.000 0.785 94 Q CB 1.948 30.658 28.738 -0.047 0.000 1.259 94 Q HN 0.778 nan 8.270 nan 0.000 0.452 95 F N -0.049 119.833 119.950 -0.114 0.000 2.613 95 F HA 0.715 5.243 4.527 0.001 0.000 0.310 95 F C -1.305 174.429 175.800 -0.111 0.000 1.085 95 F CA -1.115 56.816 58.000 -0.115 0.000 0.945 95 F CB 1.482 40.388 39.000 -0.157 0.000 1.298 95 F HN 0.065 nan 8.300 nan 0.000 0.455 96 K N 3.655 124.103 120.400 0.080 0.000 2.541 96 K HA 0.652 4.973 4.320 0.001 0.000 0.250 96 K C -1.960 174.704 176.600 0.107 0.000 0.950 96 K CA -0.322 55.979 56.287 0.025 0.000 0.805 96 K CB 1.882 34.371 32.500 -0.019 0.000 1.166 96 K HN 0.926 nan 8.250 nan 0.000 0.430 97 I N 1.330 121.976 120.570 0.126 0.000 2.934 97 I HA 0.355 4.526 4.170 0.001 0.000 0.306 97 I C -0.295 175.884 176.117 0.104 0.000 1.110 97 I CA -0.830 60.545 61.300 0.125 0.000 1.019 97 I CB 2.620 40.727 38.000 0.179 0.000 1.227 97 I HN 0.391 nan 8.210 nan 0.000 0.434 98 T N 2.190 116.800 114.554 0.092 0.000 2.824 98 T HA 0.425 4.775 4.350 0.001 0.000 0.282 98 T C -1.420 173.336 174.700 0.093 0.000 0.993 98 T CA -0.478 61.675 62.100 0.087 0.000 0.967 98 T CB 1.483 70.389 68.868 0.062 0.000 0.960 98 T HN 0.566 nan 8.240 nan 0.000 0.441 99 D N 0.415 120.880 120.400 0.107 0.000 2.819 99 D HA 0.491 5.132 4.640 0.001 0.000 0.232 99 D C 0.275 176.626 176.300 0.085 0.000 1.160 99 D CA -0.516 53.543 54.000 0.098 0.000 0.858 99 D CB 1.695 42.571 40.800 0.126 0.000 1.610 99 D HN 0.296 nan 8.370 nan 0.000 0.481 100 S N 1.848 117.584 115.700 0.061 0.000 2.540 100 S HA 0.184 4.655 4.470 0.001 0.000 0.218 100 S C 1.349 175.974 174.600 0.042 0.000 0.977 100 S CA -0.283 57.947 58.200 0.050 0.000 0.918 100 S CB 0.171 63.393 63.200 0.037 0.000 0.806 100 S HN 0.503 nan 8.310 nan 0.000 0.496 101 L N 1.215 122.464 121.223 0.044 0.000 2.286 101 L HA 0.366 4.706 4.340 0.001 0.000 0.203 101 L C 0.903 177.802 176.870 0.049 0.000 1.068 101 L CA 0.325 55.182 54.840 0.028 0.000 0.811 101 L CB -0.125 41.938 42.059 0.007 0.000 0.989 101 L HN 0.347 nan 8.230 nan 0.000 0.467 102 I N -2.426 118.191 120.570 0.079 0.000 2.993 102 I HA 0.187 4.358 4.170 0.001 0.000 0.286 102 I C 0.258 176.427 176.117 0.086 0.000 1.215 102 I CA 0.217 61.579 61.300 0.104 0.000 1.393 102 I CB 0.898 38.972 38.000 0.123 0.000 1.371 102 I HN -0.076 nan 8.210 nan 0.000 0.602 103 S N 2.838 118.581 115.700 0.072 0.000 2.638 103 S HA 0.585 5.056 4.470 0.001 0.000 0.274 103 S C -0.060 174.543 174.600 0.004 0.000 1.157 103 S CA -0.900 57.331 58.200 0.052 0.000 0.826 103 S CB 1.656 64.889 63.200 0.056 0.000 1.139 103 S HN 0.706 nan 8.310 nan 0.000 0.474 104 L N 1.885 123.114 121.223 0.010 0.000 2.728 104 L HA 0.425 4.766 4.340 0.001 0.000 0.238 104 L C 0.242 177.122 176.870 0.017 0.000 1.143 104 L CA -0.065 54.760 54.840 -0.024 0.000 0.937 104 L CB -0.158 41.904 42.059 0.005 0.000 1.225 104 L HN 0.538 nan 8.230 nan 0.000 0.507 105 K N -0.740 119.682 120.400 0.036 0.000 2.555 105 K HA 0.701 5.022 4.320 0.001 0.000 0.279 105 K C -0.084 176.544 176.600 0.047 0.000 0.986 105 K CA -0.118 56.200 56.287 0.052 0.000 0.880 105 K CB 2.281 34.820 32.500 0.064 0.000 1.474 105 K HN -0.035 nan 8.250 nan 0.000 0.433 106 G N 1.190 110.019 108.800 0.048 0.000 2.741 106 G HA2 -0.199 3.761 3.960 0.001 0.000 0.222 106 G HA3 -0.199 3.761 3.960 0.001 0.000 0.222 106 G C -1.735 173.200 174.900 0.059 0.000 1.364 106 G CA -0.171 44.957 45.100 0.047 0.000 0.866 106 G HN 0.486 nan 8.290 nan 0.000 0.555 107 P HA -0.009 nan 4.420 nan 0.000 0.220 107 P C 1.013 178.398 177.300 0.142 0.000 1.148 107 P CA 1.362 64.509 63.100 0.079 0.000 0.803 107 P CB -0.048 31.679 31.700 0.044 0.000 0.782 108 N N -0.790 117.985 118.700 0.124 0.000 2.276 108 N HA 0.028 4.769 4.740 0.001 0.000 0.212 108 N C 0.168 175.834 175.510 0.259 0.000 1.127 108 N CA 0.089 53.265 53.050 0.209 0.000 0.834 108 N CB -0.403 38.134 38.487 0.083 0.000 1.014 108 N HN 0.010 nan 8.380 nan 0.000 0.491 109 S N 0.785 116.566 115.700 0.135 0.000 2.549 109 S HA 0.070 4.540 4.470 0.001 0.000 0.286 109 S C 1.403 175.914 174.600 -0.149 0.000 1.314 109 S CA -0.387 57.814 58.200 0.002 0.000 1.062 109 S CB 0.189 63.372 63.200 -0.028 0.000 0.865 109 S HN 0.377 nan 8.310 nan 0.000 0.498 110 I N 3.211 123.645 120.570 -0.227 0.000 3.956 110 I HA 0.381 4.551 4.170 0.001 0.000 0.333 110 I C -0.148 175.725 176.117 -0.407 0.000 1.302 110 I CA -0.539 60.525 61.300 -0.393 0.000 1.122 110 I CB 0.048 37.840 38.000 -0.347 0.000 1.013 110 I HN 0.371 nan 8.210 nan 0.000 0.405 111 I N 3.751 124.108 120.570 -0.356 0.000 2.683 111 I HA 0.112 4.282 4.170 0.001 0.000 0.286 111 I C 1.538 177.480 176.117 -0.292 0.000 1.175 111 I CA 1.317 62.389 61.300 -0.381 0.000 1.429 111 I CB -0.158 37.572 38.000 -0.451 0.000 1.371 111 I HN 0.609 nan 8.210 nan 0.000 0.569 112 G N 6.195 114.845 108.800 -0.250 0.000 2.143 112 G HA2 -0.258 3.703 3.960 0.001 0.000 0.249 112 G HA3 -0.258 3.703 3.960 0.001 0.000 0.249 112 G C 0.487 175.289 174.900 -0.163 0.000 0.981 112 G CA -0.127 44.875 45.100 -0.163 0.000 0.665 112 G HN 0.619 nan 8.290 nan 0.000 0.528 113 R N -0.729 119.633 120.500 -0.231 0.000 2.893 113 R HA 0.730 5.071 4.340 0.001 0.000 0.245 113 R C -0.620 175.587 176.300 -0.154 0.000 1.192 113 R CA -0.490 55.470 56.100 -0.232 0.000 1.077 113 R CB 0.897 30.948 30.300 -0.416 0.000 1.253 113 R HN 0.106 nan 8.270 nan 0.000 0.505 114 T N 0.782 115.276 114.554 -0.100 0.000 2.797 114 T HA 0.455 4.805 4.350 0.001 0.000 0.279 114 T C -0.590 174.078 174.700 -0.052 0.000 0.991 114 T CA -0.599 61.469 62.100 -0.053 0.000 0.979 114 T CB 1.633 70.492 68.868 -0.015 0.000 0.943 114 T HN 0.635 nan 8.240 nan 0.000 0.444 115 A N 3.107 125.898 122.820 -0.048 0.000 2.331 115 A HA 0.719 5.039 4.320 0.001 0.000 0.283 115 A C -0.354 177.158 177.584 -0.121 0.000 1.142 115 A CA -0.473 51.505 52.037 -0.099 0.000 0.812 115 A CB 0.392 19.424 19.000 0.054 0.000 1.074 115 A HN 0.682 nan 8.150 nan 0.000 0.497 116 V N 2.816 122.590 119.914 -0.233 0.000 2.656 116 V HA 0.467 4.587 4.120 0.001 0.000 0.307 116 V C -0.384 175.580 176.094 -0.217 0.000 1.051 116 V CA -0.679 61.464 62.300 -0.262 0.000 0.893 116 V CB 1.672 33.196 31.823 -0.498 0.000 0.999 116 V HN 0.758 nan 8.190 nan 0.000 0.426 117 V N 4.797 124.658 119.914 -0.089 0.000 2.398 117 V HA 0.545 4.666 4.120 0.001 0.000 0.286 117 V C -0.337 175.700 176.094 -0.094 0.000 1.026 117 V CA -0.230 62.090 62.300 0.033 0.000 0.868 117 V CB 1.211 33.109 31.823 0.125 0.000 0.982 117 V HN 0.888 nan 8.190 nan 0.000 0.443 118 H N 3.940 123.046 119.070 0.061 0.000 2.496 118 H HA 0.267 4.823 4.556 0.001 0.000 0.342 118 H C 0.737 176.180 175.328 0.191 0.000 1.170 118 H CA 0.092 56.192 56.048 0.087 0.000 1.274 118 H CB 1.956 31.754 29.762 0.060 0.000 1.538 118 H HN 0.844 nan 8.280 nan 0.000 0.542 119 E N 1.753 122.133 120.200 0.301 0.000 2.077 119 E HA -0.114 4.236 4.350 0.001 0.000 0.193 119 E C -0.326 176.392 176.600 0.195 0.000 0.989 119 E CA 1.216 57.765 56.400 0.248 0.000 0.800 119 E CB 0.365 30.158 29.700 0.155 0.000 0.746 119 E HN 0.449 nan 8.360 nan 0.000 0.452 120 K N -0.580 119.885 120.400 0.107 0.000 2.313 120 K HA 0.563 4.883 4.320 0.001 0.000 0.235 120 K C -0.784 175.785 176.600 -0.051 0.000 1.035 120 K CA -0.597 55.672 56.287 -0.030 0.000 0.868 120 K CB 1.627 34.122 32.500 -0.008 0.000 1.232 120 K HN 0.052 nan 8.250 nan 0.000 0.459 121 A N 1.117 123.881 122.820 -0.094 0.000 2.445 121 A HA 0.021 4.341 4.320 0.001 0.000 0.242 121 A C -0.269 177.321 177.584 0.010 0.000 1.075 121 A CA 0.037 52.045 52.037 -0.048 0.000 0.777 121 A CB 0.058 19.027 19.000 -0.051 0.000 1.013 121 A HN 0.671 nan 8.150 nan 0.000 0.493 122 D N 1.029 121.467 120.400 0.063 0.000 2.312 122 D HA 0.131 4.771 4.640 0.001 0.000 0.252 122 D C 0.375 176.740 176.300 0.109 0.000 1.150 122 D CA -0.185 53.897 54.000 0.136 0.000 0.870 122 D CB 1.040 42.014 40.800 0.290 0.000 1.153 122 D HN 0.533 nan 8.370 nan 0.000 0.457 123 D N 3.941 124.394 120.400 0.088 0.000 2.363 123 D HA -0.084 4.556 4.640 0.001 0.000 0.226 123 D C 1.243 177.596 176.300 0.087 0.000 1.020 123 D CA -0.030 54.008 54.000 0.064 0.000 0.892 123 D CB -0.493 40.326 40.800 0.031 0.000 0.900 123 D HN 0.569 nan 8.370 nan 0.000 0.531 124 L N -1.405 119.911 121.223 0.155 0.000 4.232 124 L HA -0.236 4.104 4.340 0.001 0.000 0.415 124 L C 1.320 178.231 176.870 0.069 0.000 1.168 124 L CA 0.242 55.142 54.840 0.101 0.000 0.966 124 L CB -2.028 40.055 42.059 0.040 0.000 2.052 124 L HN 0.440 nan 8.230 nan 0.000 0.887 125 G N -1.181 107.714 108.800 0.157 0.000 2.157 125 G HA2 -0.278 3.683 3.960 0.001 0.000 0.248 125 G HA3 -0.278 3.683 3.960 0.001 0.000 0.248 125 G C 0.559 175.480 174.900 0.034 0.000 0.979 125 G CA 0.446 45.605 45.100 0.098 0.000 0.650 125 G HN 0.258 nan 8.290 nan 0.000 0.529 126 K N 0.491 120.909 120.400 0.031 0.000 2.514 126 K HA 0.330 4.650 4.320 0.001 0.000 0.207 126 K C 1.939 178.545 176.600 0.010 0.000 1.035 126 K CA 0.466 56.760 56.287 0.012 0.000 1.113 126 K CB 0.542 33.048 32.500 0.009 0.000 0.846 126 K HN 0.358 nan 8.250 nan 0.000 0.491 127 G N 0.307 109.113 108.800 0.011 0.000 2.744 127 G HA2 0.042 4.003 3.960 0.001 0.000 0.211 127 G HA3 0.042 4.003 3.960 0.001 0.000 0.211 127 G C 0.950 175.849 174.900 -0.002 0.000 1.143 127 G CA 0.484 45.586 45.100 0.003 0.000 0.788 127 G HN 0.373 nan 8.290 nan 0.000 0.534 128 G N -0.226 108.573 108.800 -0.002 0.000 2.136 128 G HA2 -0.208 3.752 3.960 0.001 0.000 0.242 128 G HA3 -0.208 3.752 3.960 0.001 0.000 0.242 128 G C -0.037 174.860 174.900 -0.006 0.000 0.989 128 G CA 0.429 45.527 45.100 -0.004 0.000 0.682 128 G HN 1.188 nan 8.290 nan 0.000 0.522 129 N N -1.677 117.018 118.700 -0.008 0.000 2.732 129 N HA 0.562 5.302 4.740 0.001 0.000 0.259 129 N C 0.076 175.577 175.510 -0.014 0.000 1.402 129 N CA -0.403 52.641 53.050 -0.011 0.000 0.829 129 N CB 0.438 38.918 38.487 -0.013 0.000 1.495 129 N HN -0.197 nan 8.380 nan 0.000 0.511 130 D N -0.280 120.111 120.400 -0.015 0.000 2.144 130 D HA -0.139 4.501 4.640 0.001 0.000 0.199 130 D C 1.233 177.517 176.300 -0.026 0.000 0.984 130 D CA 1.289 55.279 54.000 -0.016 0.000 0.834 130 D CB -0.001 40.791 40.800 -0.014 0.000 0.955 130 D HN 0.778 nan 8.370 nan 0.000 0.465 131 E N 0.444 120.624 120.200 -0.033 0.000 2.110 131 E HA -0.150 4.200 4.350 0.001 0.000 0.193 131 E C 1.891 178.445 176.600 -0.078 0.000 0.988 131 E CA 1.081 57.448 56.400 -0.055 0.000 0.804 131 E CB -0.330 29.340 29.700 -0.051 0.000 0.745 131 E HN 0.039 nan 8.360 nan 0.000 0.458 132 S N -0.598 115.071 115.700 -0.052 0.000 2.383 132 S HA -0.122 4.348 4.470 0.001 0.000 0.229 132 S C 1.678 176.265 174.600 -0.021 0.000 1.030 132 S CA 1.245 59.420 58.200 -0.041 0.000 1.002 132 S CB -0.279 62.917 63.200 -0.006 0.000 0.829 132 S HN 0.400 nan 8.310 nan 0.000 0.467 133 L N -0.022 121.196 121.223 -0.009 0.000 2.610 133 L HA 0.120 4.461 4.340 0.001 0.000 0.232 133 L C 2.227 179.116 176.870 0.031 0.000 1.149 133 L CA 0.398 55.248 54.840 0.016 0.000 0.872 133 L CB -0.144 41.915 42.059 0.001 0.000 0.992 133 L HN 0.150 nan 8.230 nan 0.000 0.447 134 K N -0.633 119.748 120.400 -0.032 0.000 2.325 134 K HA 0.152 4.473 4.320 0.001 0.000 0.203 134 K C 1.823 178.281 176.600 -0.237 0.000 1.128 134 K CA 1.476 57.742 56.287 -0.036 0.000 0.931 134 K CB 0.184 32.635 32.500 -0.081 0.000 1.125 134 K HN 0.251 nan 8.250 nan 0.000 0.487 135 T N -3.864 110.417 114.554 -0.454 0.000 3.041 135 T HA 0.244 4.594 4.350 0.001 0.000 0.276 135 T C 1.172 175.397 174.700 -0.792 0.000 0.948 135 T CA 0.675 62.381 62.100 -0.656 0.000 0.885 135 T CB 0.760 69.412 68.868 -0.360 0.000 1.175 135 T HN 0.265 nan 8.240 nan 0.000 0.529 136 G N 2.762 111.118 108.800 -0.740 0.000 2.153 136 G HA2 -0.336 3.625 3.960 0.001 0.000 0.252 136 G HA3 -0.336 3.625 3.960 0.001 0.000 0.252 136 G C 0.391 175.218 174.900 -0.121 0.000 0.994 136 G CA 0.145 45.075 45.100 -0.284 0.000 0.698 136 G HN 0.675 nan 8.290 nan 0.000 0.521 137 N N -2.193 116.422 118.700 -0.141 0.000 2.725 137 N HA -0.273 4.467 4.740 0.001 0.000 0.249 137 N C 1.408 176.877 175.510 -0.069 0.000 1.103 137 N CA 1.447 54.448 53.050 -0.082 0.000 0.707 137 N CB -1.326 37.134 38.487 -0.045 0.000 1.043 137 N HN 1.535 nan 8.380 nan 0.000 0.553 138 A N -0.141 122.608 122.820 -0.119 0.000 2.206 138 A HA 0.412 4.733 4.320 0.001 0.000 0.211 138 A C 1.599 179.148 177.584 -0.059 0.000 1.158 138 A CA 1.676 53.634 52.037 -0.132 0.000 0.761 138 A CB -0.185 18.634 19.000 -0.302 0.000 0.801 138 A HN 1.148 nan 8.150 nan 0.000 0.473 139 G N -1.319 107.469 108.800 -0.021 0.000 2.562 139 G HA2 0.128 4.089 3.960 0.001 0.000 0.250 139 G HA3 0.128 4.089 3.960 0.001 0.000 0.250 139 G C 0.657 175.679 174.900 0.202 0.000 1.269 139 G CA -0.176 44.968 45.100 0.073 0.000 0.919 139 G HN 1.511 nan 8.290 nan 0.000 0.574 140 G N -0.543 108.363 108.800 0.176 0.000 2.664 140 G HA2 0.469 4.429 3.960 0.001 0.000 0.242 140 G HA3 0.469 4.429 3.960 0.001 0.000 0.242 140 G C 0.249 175.263 174.900 0.190 0.000 1.225 140 G CA 0.063 45.260 45.100 0.161 0.000 0.849 140 G HN 0.746 nan 8.290 nan 0.000 0.581 141 R N 1.287 121.817 120.500 0.050 0.000 2.247 141 R HA 0.260 4.601 4.340 0.001 0.000 0.329 141 R C 0.977 177.236 176.300 -0.067 0.000 1.014 141 R CA -0.482 55.550 56.100 -0.114 0.000 0.907 141 R CB 1.077 31.278 30.300 -0.166 0.000 1.146 141 R HN 0.415 nan 8.270 nan 0.000 0.499 142 L N 1.220 122.410 121.223 -0.056 0.000 2.131 142 L HA 0.137 4.477 4.340 0.001 0.000 0.206 142 L C 0.899 177.745 176.870 -0.040 0.000 1.087 142 L CA 0.808 55.632 54.840 -0.028 0.000 0.767 142 L CB -0.010 42.041 42.059 -0.013 0.000 0.917 142 L HN 0.582 nan 8.230 nan 0.000 0.441 143 A N -1.263 121.522 122.820 -0.059 0.000 2.612 143 A HA 0.630 4.951 4.320 0.001 0.000 0.293 143 A C -1.239 176.311 177.584 -0.056 0.000 1.075 143 A CA -0.494 51.518 52.037 -0.041 0.000 0.680 143 A CB 1.327 20.318 19.000 -0.014 0.000 1.279 143 A HN 0.239 nan 8.150 nan 0.000 0.411 144 c N -1.049 117.528 118.600 -0.037 0.000 3.312 144 c HA 1.038 5.608 4.570 0.001 0.000 0.332 144 c C 0.020 174.104 174.090 -0.009 0.000 1.340 144 c CA -0.051 56.254 56.329 -0.041 0.000 1.265 144 c CB 1.202 43.656 42.510 -0.093 0.000 1.563 144 c HN 2.438 nan 8.230 nan 0.000 0.471 145 G N 0.027 108.827 108.800 0.001 0.000 2.698 145 G HA2 0.638 4.598 3.960 0.001 0.000 0.293 145 G HA3 0.638 4.598 3.960 0.001 0.000 0.293 145 G C -1.587 173.311 174.900 -0.003 0.000 1.437 145 G CA -0.526 44.578 45.100 0.007 0.000 0.852 145 G HN 1.302 nan 8.290 nan 0.000 0.499 146 V N 1.447 121.353 119.914 -0.014 0.000 2.530 146 V HA 0.302 4.422 4.120 0.001 0.000 0.282 146 V C 0.521 176.586 176.094 -0.048 0.000 1.048 146 V CA -0.326 61.952 62.300 -0.037 0.000 0.997 146 V CB 1.174 32.977 31.823 -0.033 0.000 0.987 146 V HN 0.538 nan 8.190 nan 0.000 0.477 147 I N 4.350 124.859 120.570 -0.101 0.000 2.396 147 I HA 0.526 4.696 4.170 0.001 0.000 0.289 147 I C 0.911 176.916 176.117 -0.188 0.000 1.056 147 I CA 0.586 61.797 61.300 -0.149 0.000 1.365 147 I CB 0.788 38.603 38.000 -0.309 0.000 1.407 147 I HN 0.765 nan 8.210 nan 0.000 0.509 148 G N 4.824 113.538 108.800 -0.144 0.000 2.630 148 G HA2 0.542 4.502 3.960 0.001 0.000 0.296 148 G HA3 0.542 4.502 3.960 0.001 0.000 0.296 148 G C -1.374 173.441 174.900 -0.142 0.000 1.285 148 G CA -0.550 44.456 45.100 -0.156 0.000 0.958 148 G HN 0.300 nan 8.290 nan 0.000 0.479 149 Y N 0.615 120.917 120.300 0.004 0.000 2.497 149 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 149 Y C 1.315 177.237 175.900 0.037 0.000 1.199 149 Y CA 0.371 58.483 58.100 0.021 0.000 1.425 149 Y CB 1.230 39.698 38.460 0.014 0.000 1.291 149 Y HN 0.560 nan 8.280 nan 0.000 0.562 150 S N 3.482 119.315 115.700 0.222 0.000 2.599 150 S HA 0.759 5.229 4.470 0.001 0.000 0.294 150 S C -2.714 171.971 174.600 0.142 0.000 1.094 150 S CA -1.457 56.839 58.200 0.160 0.000 0.931 150 S CB 1.871 65.164 63.200 0.155 0.000 1.093 150 S HN 0.430 nan 8.310 nan 0.000 0.488 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.146 63.100 0.077 0.000 0.800 151 P CB 0.000 31.734 31.700 0.057 0.000 0.726