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 3o8w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMVVAVIRP EKLECVKKAL EERGFVGMTV TEVKGRGEQK GIRLXXXXXX DATA SEQUENCE XXVDLLQKTK VEVVVSDDAV DEVVEAIVSS ARTGKFGDGR IFVIPVEKSV DATA SEQUENCE KIRTGEEEVA AA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 K N 1.503 121.907 120.400 0.007 0.000 2.426 2 K HA 0.695 5.016 4.320 0.002 0.000 0.251 2 K C -1.512 175.087 176.600 -0.001 0.000 0.941 2 K CA -0.560 55.728 56.287 0.003 0.000 0.808 2 K CB 2.732 35.230 32.500 -0.004 0.000 1.265 2 K HN 0.919 nan 8.250 nan 0.000 0.432 3 M N 2.454 122.056 119.600 0.004 0.000 2.157 3 M HA 0.243 4.724 4.480 0.002 0.000 0.354 3 M C -1.047 175.256 176.300 0.004 0.000 1.170 3 M CA -0.775 54.527 55.300 0.004 0.000 1.060 3 M CB 0.930 33.538 32.600 0.014 0.000 1.615 3 M HN 0.209 nan 8.290 nan 0.000 0.460 4 V N 6.265 126.167 119.914 -0.020 0.000 2.347 4 V HA 0.391 4.512 4.120 0.002 0.000 0.280 4 V C -0.510 175.574 176.094 -0.016 0.000 1.021 4 V CA -0.697 61.584 62.300 -0.032 0.000 0.847 4 V CB 1.319 33.086 31.823 -0.093 0.000 0.990 4 V HN 0.639 nan 8.190 nan 0.000 0.444 5 V N 4.448 124.375 119.914 0.021 0.000 2.378 5 V HA 0.779 4.899 4.120 0.002 0.000 0.288 5 V C 0.333 176.414 176.094 -0.022 0.000 1.016 5 V CA -0.490 61.837 62.300 0.046 0.000 0.840 5 V CB 1.489 33.411 31.823 0.165 0.000 0.994 5 V HN 0.944 nan 8.190 nan 0.000 0.431 6 A N 4.801 127.588 122.820 -0.055 0.000 2.318 6 A HA 0.852 5.173 4.320 0.002 0.000 0.324 6 A C -0.702 176.837 177.584 -0.075 0.000 1.170 6 A CA -0.553 51.416 52.037 -0.115 0.000 0.810 6 A CB 1.539 20.475 19.000 -0.106 0.000 1.198 6 A HN 0.666 nan 8.150 nan 0.000 0.484 7 V N 4.764 124.616 119.914 -0.103 0.000 2.334 7 V HA 0.494 4.615 4.120 0.002 0.000 0.281 7 V C 0.023 176.066 176.094 -0.085 0.000 1.016 7 V CA -0.140 62.128 62.300 -0.054 0.000 0.832 7 V CB 0.270 32.092 31.823 -0.001 0.000 0.999 7 V HN 0.821 nan 8.190 nan 0.000 0.439 8 I N 1.655 122.184 120.570 -0.068 0.000 3.108 8 I HA 0.732 4.903 4.170 0.002 0.000 0.312 8 I C -0.066 176.012 176.117 -0.065 0.000 1.095 8 I CA -1.515 59.739 61.300 -0.077 0.000 1.000 8 I CB 2.023 39.984 38.000 -0.066 0.000 1.229 8 I HN 0.341 nan 8.210 nan 0.000 0.454 9 R N 2.095 122.554 120.500 -0.068 0.000 2.537 9 R HA 0.213 4.554 4.340 0.002 0.000 0.280 9 R C -1.862 174.415 176.300 -0.039 0.000 1.058 9 R CA -1.035 55.032 56.100 -0.056 0.000 1.057 9 R CB 0.043 30.309 30.300 -0.057 0.000 0.973 9 R HN 0.470 nan 8.270 nan 0.000 0.438 10 P HA -0.212 nan 4.420 nan 0.000 0.218 10 P C 0.712 178.002 177.300 -0.018 0.000 1.149 10 P CA 1.122 64.210 63.100 -0.021 0.000 0.817 10 P CB 0.154 31.844 31.700 -0.016 0.000 0.785 11 E N -0.121 120.068 120.200 -0.019 0.000 2.418 11 E HA -0.130 4.221 4.350 0.002 0.000 0.197 11 E C 1.163 177.753 176.600 -0.016 0.000 1.026 11 E CA 0.959 57.350 56.400 -0.015 0.000 0.862 11 E CB -0.544 29.147 29.700 -0.014 0.000 0.799 11 E HN 0.175 nan 8.360 nan 0.000 0.518 12 K N 0.588 120.975 120.400 -0.022 0.000 2.393 12 K HA 0.099 4.420 4.320 0.002 0.000 0.193 12 K C 1.879 178.468 176.600 -0.020 0.000 1.026 12 K CA -0.086 56.187 56.287 -0.023 0.000 1.064 12 K CB -0.120 32.361 32.500 -0.032 0.000 0.833 12 K HN 0.144 nan 8.250 nan 0.000 0.521 13 L N 2.006 123.219 121.223 -0.017 0.000 2.013 13 L HA -0.199 4.142 4.340 0.002 0.000 0.212 13 L C 1.869 178.734 176.870 -0.008 0.000 1.073 13 L CA 2.000 56.832 54.840 -0.013 0.000 0.753 13 L CB -0.276 41.776 42.059 -0.010 0.000 0.890 13 L HN 0.046 nan 8.230 nan 0.000 0.432 14 E N -0.545 119.652 120.200 -0.006 0.000 2.058 14 E HA -0.227 4.124 4.350 0.002 0.000 0.194 14 E C 2.373 178.972 176.600 -0.001 0.000 0.997 14 E CA 1.684 58.083 56.400 -0.002 0.000 0.801 14 E CB -1.036 28.663 29.700 -0.002 0.000 0.746 14 E HN 0.620 nan 8.360 nan 0.000 0.450 15 C N 0.529 119.827 119.300 -0.005 0.000 2.413 15 C HA -0.094 4.367 4.460 0.002 0.000 0.276 15 C C 2.929 177.918 174.990 -0.002 0.000 1.248 15 C CA 0.556 59.572 59.018 -0.004 0.000 1.742 15 C CB -0.928 26.807 27.740 -0.009 0.000 2.017 15 C HN 0.199 nan 8.230 nan 0.000 0.481 16 V N 0.802 120.712 119.914 -0.008 0.000 2.343 16 V HA -0.224 3.897 4.120 0.002 0.000 0.247 16 V C 2.448 178.545 176.094 0.005 0.000 1.051 16 V CA 1.819 64.114 62.300 -0.008 0.000 1.036 16 V CB -0.612 31.198 31.823 -0.021 0.000 0.654 16 V HN 0.562 nan 8.190 nan 0.000 0.451 17 K N 0.010 120.414 120.400 0.007 0.000 2.009 17 K HA -0.253 4.068 4.320 0.002 0.000 0.210 17 K C 2.296 178.913 176.600 0.027 0.000 1.049 17 K CA 1.792 58.090 56.287 0.019 0.000 0.929 17 K CB -0.243 32.266 32.500 0.014 0.000 0.714 17 K HN 0.275 nan 8.250 nan 0.000 0.440 18 K N 0.543 120.955 120.400 0.019 0.000 2.009 18 K HA -0.144 4.177 4.320 0.002 0.000 0.210 18 K C 1.990 178.608 176.600 0.030 0.000 1.049 18 K CA 1.632 57.931 56.287 0.020 0.000 0.929 18 K CB -0.469 32.038 32.500 0.012 0.000 0.714 18 K HN 0.206 nan 8.250 nan 0.000 0.440 19 A N 0.541 123.378 122.820 0.028 0.000 1.940 19 A HA -0.141 4.180 4.320 0.002 0.000 0.219 19 A C 2.166 179.794 177.584 0.073 0.000 1.176 19 A CA 1.429 53.489 52.037 0.037 0.000 0.631 19 A CB -0.661 18.352 19.000 0.021 0.000 0.814 19 A HN 0.203 nan 8.150 nan 0.000 0.446 20 L N -0.984 120.289 121.223 0.084 0.000 2.072 20 L HA -0.163 4.178 4.340 0.002 0.000 0.205 20 L C 2.591 179.577 176.870 0.193 0.000 1.079 20 L CA 1.436 56.378 54.840 0.169 0.000 0.752 20 L CB -0.604 41.531 42.059 0.126 0.000 0.906 20 L HN 0.453 nan 8.230 nan 0.000 0.436 21 E N 0.298 120.559 120.200 0.101 0.000 2.070 21 E HA -0.288 4.063 4.350 0.002 0.000 0.197 21 E C 1.999 178.613 176.600 0.024 0.000 1.004 21 E CA 1.611 58.044 56.400 0.055 0.000 0.805 21 E CB -0.124 29.594 29.700 0.030 0.000 0.744 21 E HN 0.508 nan 8.360 nan 0.000 0.451 22 E N 0.113 120.332 120.200 0.033 0.000 2.265 22 E HA -0.128 4.223 4.350 0.002 0.000 0.196 22 E C 1.642 178.244 176.600 0.004 0.000 0.996 22 E CA 0.564 56.972 56.400 0.014 0.000 0.832 22 E CB 0.107 29.820 29.700 0.022 0.000 0.756 22 E HN 0.140 nan 8.360 nan 0.000 0.491 23 R N -0.749 119.775 120.500 0.040 0.000 2.334 23 R HA 0.137 4.478 4.340 0.002 0.000 0.216 23 R C 0.836 176.961 176.300 -0.292 0.000 0.905 23 R CA 0.643 56.748 56.100 0.008 0.000 1.064 23 R CB 1.027 31.466 30.300 0.232 0.000 1.046 23 R HN 0.209 nan 8.270 nan 0.000 0.508 24 G N 1.227 109.868 108.800 -0.265 0.000 2.134 24 G HA2 -0.229 3.732 3.960 0.002 0.000 0.209 24 G HA3 -0.229 3.732 3.960 0.002 0.000 0.209 24 G C -0.309 174.250 174.900 -0.568 0.000 0.993 24 G CA -0.559 44.294 45.100 -0.412 0.000 0.669 24 G HN 0.210 nan 8.290 nan 0.000 0.519 25 F N 0.568 120.516 119.950 -0.004 0.000 2.311 25 F HA 0.585 5.111 4.527 -0.001 0.000 0.371 25 F C 1.163 176.961 175.800 -0.004 0.000 1.083 25 F CA -0.782 57.216 58.000 -0.003 0.000 1.113 25 F CB 1.644 40.642 39.000 -0.004 0.000 1.349 25 F HN -0.075 nan 8.300 nan 0.000 0.470 26 V N 1.437 121.418 119.914 0.111 0.000 2.788 26 V HA 0.196 4.317 4.120 0.002 0.000 0.241 26 V C 1.576 177.712 176.094 0.069 0.000 1.083 26 V CA 0.495 62.836 62.300 0.068 0.000 1.103 26 V CB -0.429 31.409 31.823 0.024 0.000 0.800 26 V HN 0.751 nan 8.190 nan 0.000 0.476 27 G N 2.458 111.302 108.800 0.073 0.000 2.313 27 G HA2 0.432 4.393 3.960 0.002 0.000 0.250 27 G HA3 0.432 4.393 3.960 0.002 0.000 0.250 27 G C -0.407 174.531 174.900 0.062 0.000 1.281 27 G CA 0.294 45.429 45.100 0.059 0.000 0.917 27 G HN 0.471 nan 8.290 nan 0.000 0.501 28 M N 0.349 119.973 119.600 0.040 0.000 2.773 28 M HA 0.662 5.143 4.480 0.002 0.000 0.270 28 M C -1.180 175.132 176.300 0.020 0.000 1.238 28 M CA -0.948 54.370 55.300 0.029 0.000 0.832 28 M CB 1.920 34.535 32.600 0.025 0.000 1.672 28 M HN 0.229 nan 8.290 nan 0.000 0.480 29 T N 1.189 115.751 114.554 0.014 0.000 2.861 29 T HA 0.730 5.081 4.350 0.002 0.000 0.287 29 T C -1.274 173.431 174.700 0.008 0.000 1.003 29 T CA -0.577 61.530 62.100 0.011 0.000 0.977 29 T CB 2.153 71.028 68.868 0.012 0.000 0.996 29 T HN 0.523 nan 8.240 nan 0.000 0.448 30 V N 3.066 122.985 119.914 0.007 0.000 2.531 30 V HA 0.663 4.784 4.120 0.002 0.000 0.301 30 V C -0.314 175.783 176.094 0.005 0.000 1.034 30 V CA -0.640 61.662 62.300 0.005 0.000 0.865 30 V CB 2.207 34.032 31.823 0.003 0.000 0.995 30 V HN 1.030 nan 8.190 nan 0.000 0.424 31 T N 3.506 118.063 114.554 0.005 0.000 2.893 31 T HA 0.431 4.782 4.350 0.002 0.000 0.293 31 T C -0.639 174.064 174.700 0.004 0.000 1.027 31 T CA -0.701 61.402 62.100 0.006 0.000 0.988 31 T CB 1.799 70.672 68.868 0.009 0.000 1.043 31 T HN 0.667 nan 8.240 nan 0.000 0.461 32 E N 1.972 122.174 120.200 0.003 0.000 2.259 32 E HA 0.485 4.836 4.350 0.002 0.000 0.281 32 E C 0.078 176.680 176.600 0.004 0.000 1.037 32 E CA -0.548 55.853 56.400 0.002 0.000 0.854 32 E CB 1.139 30.840 29.700 0.002 0.000 1.051 32 E HN 0.477 nan 8.360 nan 0.000 0.409 33 V N -0.030 119.886 119.914 0.004 0.000 3.105 33 V HA 0.607 4.728 4.120 0.002 0.000 0.311 33 V C -0.902 175.195 176.094 0.005 0.000 1.287 33 V CA -1.138 61.166 62.300 0.007 0.000 1.066 33 V CB 2.021 33.852 31.823 0.013 0.000 1.105 33 V HN 0.478 nan 8.190 nan 0.000 0.462 34 K N -0.193 120.212 120.400 0.009 0.000 2.371 34 K HA 0.842 5.163 4.320 0.002 0.000 0.251 34 K C -0.411 176.197 176.600 0.013 0.000 0.934 34 K CA -0.152 56.140 56.287 0.008 0.000 0.798 34 K CB 2.234 34.740 32.500 0.010 0.000 1.204 34 K HN 1.294 nan 8.250 nan 0.000 0.427 35 G N 1.131 109.938 108.800 0.011 0.000 2.684 35 G HA2 0.657 4.618 3.960 0.002 0.000 0.290 35 G HA3 0.657 4.618 3.960 0.002 0.000 0.290 35 G C -1.648 173.263 174.900 0.019 0.000 1.425 35 G CA -0.898 44.213 45.100 0.018 0.000 0.822 35 G HN 0.633 nan 8.290 nan 0.000 0.482 36 R N -0.595 119.928 120.500 0.039 0.000 2.698 36 R HA 0.782 5.123 4.340 0.002 0.000 0.275 36 R C -0.147 176.211 176.300 0.096 0.000 1.001 36 R CA -0.705 55.437 56.100 0.070 0.000 0.896 36 R CB 1.590 31.951 30.300 0.101 0.000 1.218 36 R HN 0.908 nan 8.270 nan 0.000 0.462 37 G N 0.503 109.397 108.800 0.156 0.000 2.613 37 G HA2 0.338 4.299 3.960 0.002 0.000 0.303 37 G HA3 0.338 4.299 3.960 0.002 0.000 0.303 37 G C -1.137 173.976 174.900 0.356 0.000 1.312 37 G CA -0.564 44.669 45.100 0.223 0.000 1.036 37 G HN 0.648 nan 8.290 nan 0.000 0.513 38 E N -0.818 119.561 120.200 0.299 0.000 2.174 38 E HA 0.415 4.766 4.350 0.002 0.000 0.282 38 E C -0.139 176.517 176.600 0.093 0.000 0.992 38 E CA -0.477 56.024 56.400 0.168 0.000 0.803 38 E CB 1.279 31.036 29.700 0.094 0.000 1.090 38 E HN 0.445 nan 8.360 nan 0.000 0.396 39 Q N 3.383 123.058 119.800 -0.208 0.000 2.266 39 Q HA 0.356 4.697 4.340 0.002 0.000 0.261 39 Q C -0.889 174.946 176.000 -0.276 0.000 0.985 39 Q CA -0.983 54.478 55.803 -0.570 0.000 0.873 39 Q CB 0.939 28.978 28.738 -1.165 0.000 1.306 39 Q HN 0.250 nan 8.270 nan 0.000 0.447 40 K N 1.379 121.639 120.400 -0.235 0.000 2.110 40 K HA 0.784 5.105 4.320 0.002 0.000 0.263 40 K C -0.318 176.203 176.600 -0.133 0.000 0.975 40 K CA 0.204 56.412 56.287 -0.132 0.000 0.895 40 K CB 1.372 33.827 32.500 -0.075 0.000 1.060 40 K HN 0.945 nan 8.250 nan 0.000 0.448 41 G N 1.183 109.929 108.800 -0.091 0.000 2.406 41 G HA2 -0.100 3.861 3.960 0.002 0.000 0.680 41 G HA3 -0.100 3.861 3.960 0.002 0.000 0.680 41 G C -0.786 174.075 174.900 -0.065 0.000 1.338 41 G CA -1.144 43.911 45.100 -0.075 0.000 0.941 41 G HN 0.343 nan 8.290 nan 0.000 0.633 42 I N 1.555 122.095 120.570 -0.049 0.000 2.828 42 I HA -0.044 4.127 4.170 0.002 0.000 0.292 42 I C 1.941 178.031 176.117 -0.044 0.000 1.206 42 I CA 0.547 61.824 61.300 -0.039 0.000 1.420 42 I CB 0.397 38.380 38.000 -0.029 0.000 1.368 42 I HN 0.741 nan 8.210 nan 0.000 0.556 43 R N 7.147 127.623 120.500 -0.040 0.000 2.072 43 R HA 0.105 4.446 4.340 0.002 0.000 0.221 43 R C 1.132 177.415 176.300 -0.029 0.000 1.166 43 R CA 0.098 56.174 56.100 -0.040 0.000 0.917 43 R CB -0.898 29.382 30.300 -0.033 0.000 0.815 43 R HN 0.687 nan 8.270 nan 0.000 0.444 54 D N 3.418 123.845 120.400 0.045 0.000 2.329 54 D HA 0.506 5.147 4.640 0.002 0.000 0.246 54 D C -0.070 176.256 176.300 0.043 0.000 1.111 54 D CA -0.431 53.591 54.000 0.037 0.000 0.941 54 D CB 1.366 42.184 40.800 0.030 0.000 1.169 54 D HN 0.288 nan 8.370 nan 0.000 0.441 55 L N 1.669 122.911 121.223 0.033 0.000 2.361 55 L HA 0.117 4.458 4.340 0.002 0.000 0.278 55 L C -0.223 176.661 176.870 0.022 0.000 1.113 55 L CA -0.100 54.758 54.840 0.029 0.000 0.849 55 L CB -0.051 42.022 42.059 0.023 0.000 1.155 55 L HN 0.186 nan 8.230 nan 0.000 0.452 56 L N 3.034 124.269 121.223 0.019 0.000 2.352 56 L HA 0.381 4.722 4.340 0.002 0.000 0.269 56 L C 0.447 177.317 176.870 0.001 0.000 1.034 56 L CA -0.236 54.610 54.840 0.009 0.000 0.806 56 L CB 1.017 43.080 42.059 0.005 0.000 1.244 56 L HN 0.635 nan 8.230 nan 0.000 0.447 57 Q N 2.921 122.720 119.800 -0.002 0.000 2.300 57 Q HA 0.178 4.519 4.340 0.002 0.000 0.280 57 Q C -1.094 174.898 176.000 -0.013 0.000 1.033 57 Q CA 0.271 56.071 55.803 -0.005 0.000 0.903 57 Q CB 0.571 29.307 28.738 -0.003 0.000 1.195 57 Q HN 0.364 nan 8.270 nan 0.000 0.386 58 K N 2.548 122.940 120.400 -0.012 0.000 2.469 58 K HA 0.522 4.843 4.320 0.002 0.000 0.268 58 K C -1.221 175.370 176.600 -0.014 0.000 1.027 58 K CA -0.800 55.475 56.287 -0.020 0.000 0.893 58 K CB 2.042 34.527 32.500 -0.025 0.000 1.460 58 K HN 0.611 nan 8.250 nan 0.000 0.449 59 T N 1.283 115.826 114.554 -0.019 0.000 2.841 59 T HA 0.310 4.661 4.350 0.002 0.000 0.285 59 T C -0.597 174.095 174.700 -0.012 0.000 0.991 59 T CA -0.633 61.459 62.100 -0.013 0.000 0.966 59 T CB 1.672 70.531 68.868 -0.016 0.000 0.962 59 T HN 0.319 nan 8.240 nan 0.000 0.438 60 K N 2.947 123.346 120.400 -0.002 0.000 2.211 60 K HA 0.605 4.926 4.320 0.002 0.000 0.275 60 K C -1.131 175.468 176.600 -0.001 0.000 1.024 60 K CA -0.538 55.752 56.287 0.004 0.000 0.887 60 K CB 0.717 33.228 32.500 0.019 0.000 1.084 60 K HN 0.341 nan 8.250 nan 0.000 0.463 61 V N 4.394 124.303 119.914 -0.008 0.000 2.448 61 V HA 0.296 4.417 4.120 0.002 0.000 0.295 61 V C -0.815 175.274 176.094 -0.008 0.000 1.025 61 V CA -0.786 61.508 62.300 -0.010 0.000 0.859 61 V CB 1.602 33.412 31.823 -0.022 0.000 0.988 61 V HN 0.829 nan 8.190 nan 0.000 0.431 62 E N 3.260 123.460 120.200 -0.001 0.000 2.187 62 E HA 0.686 5.037 4.350 0.002 0.000 0.268 62 E C -1.068 175.529 176.600 -0.005 0.000 0.896 62 E CA -0.683 55.717 56.400 -0.000 0.000 0.766 62 E CB 2.648 32.355 29.700 0.012 0.000 1.142 62 E HN 0.598 nan 8.360 nan 0.000 0.408 63 V N -0.329 119.573 119.914 -0.020 0.000 2.789 63 V HA 0.650 4.771 4.120 0.002 0.000 0.311 63 V C -0.634 175.448 176.094 -0.019 0.000 1.073 63 V CA -0.871 61.418 62.300 -0.018 0.000 0.921 63 V CB 1.769 33.562 31.823 -0.051 0.000 1.009 63 V HN 0.387 nan 8.190 nan 0.000 0.426 64 V N 5.223 125.142 119.914 0.008 0.000 2.384 64 V HA 0.766 4.887 4.120 0.002 0.000 0.287 64 V C 0.117 176.230 176.094 0.033 0.000 1.020 64 V CA -0.048 62.259 62.300 0.012 0.000 0.850 64 V CB 1.396 33.231 31.823 0.020 0.000 0.987 64 V HN 1.172 nan 8.190 nan 0.000 0.436 65 V N 1.787 121.713 119.914 0.021 0.000 3.102 65 V HA 0.748 4.869 4.120 0.002 0.000 0.312 65 V C 0.145 176.270 176.094 0.052 0.000 1.135 65 V CA -0.828 61.509 62.300 0.061 0.000 1.022 65 V CB 1.904 33.727 31.823 -0.001 0.000 1.056 65 V HN 0.723 nan 8.190 nan 0.000 0.436 66 S N 0.736 116.486 115.700 0.082 0.000 2.559 66 S HA -0.005 4.466 4.470 0.002 0.000 0.282 66 S C 0.981 175.606 174.600 0.043 0.000 1.336 66 S CA 0.554 58.791 58.200 0.061 0.000 1.037 66 S CB 0.178 63.424 63.200 0.077 0.000 0.853 66 S HN 0.935 nan 8.310 nan 0.000 0.523 67 D N 2.080 122.498 120.400 0.030 0.000 2.158 67 D HA -0.156 4.485 4.640 0.002 0.000 0.197 67 D C 1.303 177.618 176.300 0.024 0.000 0.995 67 D CA 1.816 55.828 54.000 0.020 0.000 0.846 67 D CB -0.424 40.386 40.800 0.017 0.000 0.941 67 D HN 0.864 nan 8.370 nan 0.000 0.456 68 D N -0.370 120.053 120.400 0.038 0.000 2.349 68 D HA 0.096 4.737 4.640 0.002 0.000 0.224 68 D C 1.256 177.593 176.300 0.063 0.000 1.029 68 D CA 0.426 54.452 54.000 0.042 0.000 0.879 68 D CB -0.129 40.697 40.800 0.043 0.000 0.906 68 D HN 0.152 nan 8.370 nan 0.000 0.528 69 A N -0.005 122.860 122.820 0.076 0.000 2.390 69 A HA 0.311 4.632 4.320 0.002 0.000 0.232 69 A C 1.935 179.501 177.584 -0.030 0.000 1.233 69 A CA -0.126 51.977 52.037 0.111 0.000 0.907 69 A CB -0.020 19.146 19.000 0.278 0.000 0.967 69 A HN 0.131 nan 8.150 nan 0.000 0.512 70 V N 0.586 120.477 119.914 -0.039 0.000 2.295 70 V HA -0.230 3.891 4.120 0.002 0.000 0.246 70 V C 2.134 178.179 176.094 -0.082 0.000 1.049 70 V CA 2.391 64.642 62.300 -0.082 0.000 1.024 70 V CB -0.569 31.227 31.823 -0.044 0.000 0.648 70 V HN 0.480 nan 8.190 nan 0.000 0.447 71 D N -0.255 120.122 120.400 -0.039 0.000 2.123 71 D HA -0.216 4.425 4.640 0.002 0.000 0.196 71 D C 2.162 178.441 176.300 -0.035 0.000 0.992 71 D CA 1.763 55.745 54.000 -0.029 0.000 0.833 71 D CB -0.132 40.665 40.800 -0.006 0.000 0.954 71 D HN 0.632 nan 8.370 nan 0.000 0.455 72 E N 0.386 120.574 120.200 -0.020 0.000 2.107 72 E HA -0.095 4.256 4.350 0.002 0.000 0.191 72 E C 1.980 178.534 176.600 -0.077 0.000 0.982 72 E CA 0.618 57.023 56.400 0.009 0.000 0.809 72 E CB -0.016 29.754 29.700 0.117 0.000 0.756 72 E HN -0.006 nan 8.360 nan 0.000 0.459 73 V N 0.074 119.832 119.914 -0.260 0.000 2.295 73 V HA -0.233 3.888 4.120 0.002 0.000 0.246 73 V C 2.358 178.335 176.094 -0.196 0.000 1.049 73 V CA 1.558 63.625 62.300 -0.389 0.000 1.024 73 V CB -0.335 31.154 31.823 -0.557 0.000 0.648 73 V HN 0.229 nan 8.190 nan 0.000 0.447 74 V N -0.102 119.723 119.914 -0.147 0.000 2.343 74 V HA -0.286 3.835 4.120 0.002 0.000 0.247 74 V C 2.474 178.520 176.094 -0.079 0.000 1.051 74 V CA 2.341 64.576 62.300 -0.107 0.000 1.036 74 V CB -0.536 31.235 31.823 -0.086 0.000 0.654 74 V HN 0.680 nan 8.190 nan 0.000 0.451 75 E N 0.200 120.364 120.200 -0.058 0.000 2.085 75 E HA -0.243 4.108 4.350 0.002 0.000 0.194 75 E C 2.224 178.806 176.600 -0.030 0.000 0.994 75 E CA 1.448 57.827 56.400 -0.035 0.000 0.801 75 E CB -0.204 29.487 29.700 -0.015 0.000 0.743 75 E HN 0.568 nan 8.360 nan 0.000 0.453 76 A N 0.897 123.699 122.820 -0.030 0.000 1.933 76 A HA -0.142 4.179 4.320 0.002 0.000 0.218 76 A C 2.131 179.697 177.584 -0.030 0.000 1.175 76 A CA 1.259 53.288 52.037 -0.013 0.000 0.628 76 A CB -0.502 18.504 19.000 0.011 0.000 0.814 76 A HN 0.324 nan 8.150 nan 0.000 0.444 77 I N -0.754 119.782 120.570 -0.057 0.000 2.286 77 I HA -0.166 4.005 4.170 0.002 0.000 0.245 77 I C 2.336 178.417 176.117 -0.059 0.000 1.104 77 I CA 0.828 62.091 61.300 -0.062 0.000 1.397 77 I CB -0.363 37.585 38.000 -0.087 0.000 1.072 77 I HN 0.133 nan 8.210 nan 0.000 0.417 78 V N 0.252 120.130 119.914 -0.061 0.000 2.255 78 V HA -0.303 3.818 4.120 0.002 0.000 0.247 78 V C 2.591 178.661 176.094 -0.040 0.000 1.051 78 V CA 2.256 64.522 62.300 -0.056 0.000 1.018 78 V CB -0.652 31.140 31.823 -0.052 0.000 0.641 78 V HN 0.366 nan 8.190 nan 0.000 0.445 79 S N 0.657 116.339 115.700 -0.029 0.000 2.374 79 S HA -0.205 4.266 4.470 0.002 0.000 0.227 79 S C 2.069 176.657 174.600 -0.019 0.000 1.037 79 S CA 1.971 60.160 58.200 -0.019 0.000 1.024 79 S CB -0.307 62.886 63.200 -0.011 0.000 0.861 79 S HN 0.843 nan 8.310 nan 0.000 0.456 80 S N 0.297 115.984 115.700 -0.022 0.000 2.503 80 S HA 0.422 4.893 4.470 0.002 0.000 0.215 80 S C 1.575 176.160 174.600 -0.026 0.000 1.003 80 S CA 0.337 58.526 58.200 -0.019 0.000 0.910 80 S CB 0.157 63.350 63.200 -0.013 0.000 0.790 80 S HN 0.455 nan 8.310 nan 0.000 0.514 81 A N 2.181 124.979 122.820 -0.037 0.000 2.115 81 A HA 0.290 4.611 4.320 0.002 0.000 0.211 81 A C 1.191 178.746 177.584 -0.048 0.000 1.169 81 A CA -0.409 51.600 52.037 -0.046 0.000 0.787 81 A CB -0.258 18.706 19.000 -0.060 0.000 0.858 81 A HN 0.661 nan 8.150 nan 0.000 0.474 82 R N 0.275 120.749 120.500 -0.043 0.000 2.594 82 R HA 0.352 4.693 4.340 0.002 0.000 0.272 82 R C 0.392 176.674 176.300 -0.031 0.000 1.074 82 R CA 0.829 56.904 56.100 -0.041 0.000 1.105 82 R CB 0.145 30.424 30.300 -0.034 0.000 1.008 82 R HN 0.126 nan 8.270 nan 0.000 0.472 83 T N -2.068 112.468 114.554 -0.029 0.000 2.986 83 T HA 0.262 4.613 4.350 0.002 0.000 0.264 83 T C 1.271 175.966 174.700 -0.009 0.000 0.964 83 T CA 0.161 62.250 62.100 -0.019 0.000 0.895 83 T CB 0.501 69.357 68.868 -0.020 0.000 1.163 83 T HN 0.931 nan 8.240 nan 0.000 0.517 84 G N 1.418 110.213 108.800 -0.009 0.000 2.176 84 G HA2 -0.221 3.740 3.960 0.002 0.000 0.253 84 G HA3 -0.221 3.740 3.960 0.002 0.000 0.253 84 G C -0.106 174.806 174.900 0.020 0.000 0.979 84 G CA 0.244 45.347 45.100 0.004 0.000 0.641 84 G HN 0.711 nan 8.290 nan 0.000 0.530 85 K N -0.552 119.859 120.400 0.018 0.000 2.156 85 K HA 0.641 4.962 4.320 0.002 0.000 0.250 85 K C 0.068 176.707 176.600 0.065 0.000 0.955 85 K CA -1.172 55.147 56.287 0.052 0.000 0.855 85 K CB 1.329 33.856 32.500 0.045 0.000 1.101 85 K HN 0.131 nan 8.250 nan 0.000 0.434 86 F N 1.222 121.169 119.950 -0.006 0.000 2.635 86 F HA 0.124 4.652 4.527 0.001 0.000 0.379 86 F C 1.232 177.028 175.800 -0.006 0.000 1.094 86 F CA 1.988 59.985 58.000 -0.005 0.000 1.300 86 F CB 0.089 39.087 39.000 -0.002 0.000 1.035 86 F HN 0.776 nan 8.300 nan 0.000 0.581 87 G N 3.811 111.983 108.800 -1.046 0.000 2.184 87 G HA2 -0.287 3.674 3.960 0.002 0.000 0.206 87 G HA3 -0.287 3.674 3.960 0.002 0.000 0.206 87 G C 0.801 175.482 174.900 -0.364 0.000 0.995 87 G CA 0.209 44.852 45.100 -0.762 0.000 0.651 87 G HN 0.623 nan 8.290 nan 0.000 0.511 88 D N 0.842 121.084 120.400 -0.264 0.000 2.182 88 D HA 0.312 4.953 4.640 0.002 0.000 0.201 88 D C 1.930 178.133 176.300 -0.162 0.000 0.986 88 D CA 2.804 56.707 54.000 -0.162 0.000 0.847 88 D CB -0.211 40.522 40.800 -0.111 0.000 0.942 88 D HN 1.750 nan 8.370 nan 0.000 0.467 89 G N -0.809 107.875 108.800 -0.194 0.000 2.500 89 G HA2 -0.163 3.797 3.960 0.002 0.000 0.209 89 G HA3 -0.163 3.797 3.960 0.002 0.000 0.209 89 G C -0.645 174.144 174.900 -0.186 0.000 1.283 89 G CA -0.595 44.400 45.100 -0.174 0.000 0.960 89 G HN 0.170 nan 8.290 nan 0.000 0.528 90 R N -1.136 119.208 120.500 -0.260 0.000 2.808 90 R HA 0.682 5.023 4.340 0.002 0.000 0.272 90 R C -0.910 175.017 176.300 -0.622 0.000 0.995 90 R CA -0.901 54.929 56.100 -0.450 0.000 0.917 90 R CB 1.884 31.815 30.300 -0.616 0.000 1.217 90 R HN 0.535 nan 8.270 nan 0.000 0.471 91 I N 1.949 122.124 120.570 -0.657 0.000 2.465 91 I HA 0.410 4.581 4.170 0.002 0.000 0.291 91 I C -1.048 174.705 176.117 -0.606 0.000 1.014 91 I CA -0.632 60.348 61.300 -0.533 0.000 1.093 91 I CB 1.328 39.171 38.000 -0.262 0.000 1.267 91 I HN 0.278 nan 8.210 nan 0.000 0.431 92 F N 5.053 124.985 119.950 -0.030 0.000 2.495 92 F HA 0.584 5.113 4.527 0.003 0.000 0.327 92 F C -0.092 175.690 175.800 -0.030 0.000 1.103 92 F CA -1.070 56.915 58.000 -0.025 0.000 0.949 92 F CB 1.838 40.826 39.000 -0.020 0.000 1.142 92 F HN -0.044 nan 8.300 nan 0.000 0.457 93 V N 4.898 124.905 119.914 0.156 0.000 2.384 93 V HA 0.521 4.642 4.120 0.002 0.000 0.287 93 V C -0.199 175.935 176.094 0.066 0.000 1.020 93 V CA -0.639 61.704 62.300 0.072 0.000 0.850 93 V CB 1.585 33.426 31.823 0.031 0.000 0.987 93 V HN 0.579 nan 8.190 nan 0.000 0.436 94 I N 6.750 127.347 120.570 0.045 0.000 2.545 94 I HA 0.450 4.621 4.170 0.002 0.000 0.292 94 I C -2.365 173.762 176.117 0.016 0.000 1.040 94 I CA -2.219 59.098 61.300 0.027 0.000 1.068 94 I CB 3.195 41.209 38.000 0.025 0.000 1.251 94 I HN 0.429 nan 8.210 nan 0.000 0.424 95 P HA 0.069 nan 4.420 nan 0.000 0.267 95 P C -0.829 176.475 177.300 0.007 0.000 1.205 95 P CA 0.009 63.114 63.100 0.008 0.000 0.765 95 P CB 1.034 32.737 31.700 0.005 0.000 0.828 96 V N 4.496 124.415 119.914 0.008 0.000 2.409 96 V HA 0.136 4.257 4.120 0.002 0.000 0.291 96 V C 1.345 177.444 176.094 0.008 0.000 1.020 96 V CA -0.135 62.169 62.300 0.008 0.000 0.848 96 V CB 1.292 33.121 31.823 0.010 0.000 0.990 96 V HN 0.519 nan 8.190 nan 0.000 0.430 97 E N 2.947 123.151 120.200 0.006 0.000 2.230 97 E HA 0.112 4.463 4.350 0.002 0.000 0.192 97 E C -0.050 176.555 176.600 0.007 0.000 0.987 97 E CA 0.628 57.032 56.400 0.006 0.000 0.841 97 E CB 0.409 30.112 29.700 0.004 0.000 0.783 97 E HN 0.546 nan 8.360 nan 0.000 0.481 98 K N 0.197 120.602 120.400 0.007 0.000 2.523 98 K HA 0.372 4.693 4.320 0.002 0.000 0.257 98 K C -1.304 175.302 176.600 0.009 0.000 0.932 98 K CA -0.432 55.860 56.287 0.008 0.000 0.812 98 K CB 2.479 34.983 32.500 0.006 0.000 1.326 98 K HN -0.181 nan 8.250 nan 0.000 0.433 99 S N 1.933 117.639 115.700 0.011 0.000 2.707 99 S HA 0.454 4.925 4.470 0.002 0.000 0.303 99 S C -1.137 173.470 174.600 0.012 0.000 1.132 99 S CA -0.584 57.623 58.200 0.013 0.000 1.046 99 S CB 0.939 64.149 63.200 0.016 0.000 1.004 99 S HN 0.293 nan 8.310 nan 0.000 0.483 100 V N 5.689 125.609 119.914 0.010 0.000 2.459 100 V HA 0.478 4.599 4.120 0.002 0.000 0.295 100 V C 0.231 176.330 176.094 0.009 0.000 1.029 100 V CA -0.908 61.397 62.300 0.009 0.000 0.874 100 V CB 1.643 33.471 31.823 0.007 0.000 0.985 100 V HN 0.835 nan 8.190 nan 0.000 0.438 101 K N 3.824 124.229 120.400 0.009 0.000 2.310 101 K HA 0.374 4.695 4.320 0.002 0.000 0.290 101 K C 0.838 177.442 176.600 0.007 0.000 1.077 101 K CA -0.256 56.036 56.287 0.009 0.000 0.922 101 K CB 0.552 33.057 32.500 0.008 0.000 1.057 101 K HN 0.630 nan 8.250 nan 0.000 0.479 102 I N 3.343 123.917 120.570 0.007 0.000 2.286 102 I HA -0.282 3.889 4.170 0.002 0.000 0.248 102 I C 2.431 178.551 176.117 0.005 0.000 1.115 102 I CA 1.097 62.401 61.300 0.006 0.000 1.392 102 I CB -0.185 37.818 38.000 0.006 0.000 1.065 102 I HN 0.716 nan 8.210 nan 0.000 0.418 103 R N 0.520 121.023 120.500 0.005 0.000 2.103 103 R HA -0.209 4.132 4.340 0.002 0.000 0.242 103 R C 2.123 178.425 176.300 0.004 0.000 1.142 103 R CA 2.272 58.374 56.100 0.004 0.000 0.960 103 R CB -0.139 30.163 30.300 0.004 0.000 0.858 103 R HN 0.518 nan 8.270 nan 0.000 0.439 104 T N -5.530 109.026 114.554 0.004 0.000 2.971 104 T HA 0.260 4.611 4.350 0.002 0.000 0.252 104 T C 1.259 175.962 174.700 0.004 0.000 1.022 104 T CA 0.444 62.546 62.100 0.003 0.000 0.980 104 T CB 1.053 69.923 68.868 0.003 0.000 1.044 104 T HN 0.378 nan 8.240 nan 0.000 0.501 105 G N 1.553 110.356 108.800 0.004 0.000 2.184 105 G HA2 -0.263 3.698 3.960 0.002 0.000 0.264 105 G HA3 -0.263 3.698 3.960 0.002 0.000 0.264 105 G C -0.151 174.752 174.900 0.005 0.000 0.975 105 G CA 0.276 45.379 45.100 0.004 0.000 0.642 105 G HN 0.682 nan 8.290 nan 0.000 0.536 106 E N 1.132 121.335 120.200 0.005 0.000 2.398 106 E HA 0.461 4.812 4.350 0.002 0.000 0.263 106 E C 0.441 177.045 176.600 0.006 0.000 1.046 106 E CA 0.482 56.886 56.400 0.005 0.000 0.908 106 E CB 0.365 30.069 29.700 0.005 0.000 0.963 106 E HN 0.716 nan 8.360 nan 0.000 0.431 107 E N 1.732 121.936 120.200 0.007 0.000 2.317 107 E HA 0.376 4.727 4.350 0.002 0.000 0.270 107 E C -1.042 175.563 176.600 0.009 0.000 0.885 107 E CA -0.833 55.571 56.400 0.008 0.000 0.760 107 E CB 1.754 31.458 29.700 0.007 0.000 1.227 107 E HN 0.339 nan 8.360 nan 0.000 0.434 108 E N 0.996 121.202 120.200 0.011 0.000 2.204 108 E HA 0.516 4.866 4.350 0.002 0.000 0.276 108 E C -0.878 175.728 176.600 0.011 0.000 0.974 108 E CA -0.988 55.419 56.400 0.012 0.000 0.815 108 E CB 2.360 32.069 29.700 0.015 0.000 1.119 108 E HN 0.147 nan 8.360 nan 0.000 0.393 109 V N 1.621 121.541 119.914 0.010 0.000 2.656 109 V HA 0.509 4.630 4.120 0.002 0.000 0.307 109 V C 0.008 176.108 176.094 0.010 0.000 1.051 109 V CA -0.928 61.378 62.300 0.009 0.000 0.893 109 V CB 1.719 33.547 31.823 0.007 0.000 0.999 109 V HN 0.871 nan 8.190 nan 0.000 0.426 110 A N 3.167 125.993 122.820 0.009 0.000 2.406 110 A HA 0.720 5.041 4.320 0.002 0.000 0.243 110 A C 0.747 178.336 177.584 0.009 0.000 1.082 110 A CA 0.356 52.399 52.037 0.010 0.000 0.786 110 A CB 0.258 19.263 19.000 0.008 0.000 1.029 110 A HN 1.547 nan 8.150 nan 0.000 0.495 111 A N 0.869 123.695 122.820 0.009 0.000 2.498 111 A HA 0.510 4.831 4.320 0.002 0.000 0.239 111 A C 1.032 178.620 177.584 0.007 0.000 1.068 111 A CA 0.268 52.310 52.037 0.008 0.000 0.766 111 A CB -0.553 18.452 19.000 0.009 0.000 1.003 111 A HN 2.168 nan 8.150 nan 0.000 0.497 112 A N 0.000 122.823 122.820 0.006 0.000 2.254 112 A HA 0.000 4.321 4.320 0.002 0.000 0.244 112 A CA 0.000 52.040 52.037 0.005 0.000 0.836 112 A CB 0.000 19.003 19.000 0.004 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486