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 2gyb_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQI 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.297 176.300 -0.004 0.000 0.893 5 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 5 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 6 I N 1.311 121.878 120.570 -0.005 0.000 2.382 6 I HA 0.334 4.504 4.170 0.000 0.000 0.286 6 I C 0.284 176.397 176.117 -0.007 0.000 1.002 6 I CA -0.487 60.809 61.300 -0.006 0.000 1.135 6 I CB 1.453 39.450 38.000 -0.006 0.000 1.288 6 I HN 0.144 nan 8.210 nan 0.000 0.448 7 R N 6.938 127.434 120.500 -0.007 0.000 2.308 7 R HA 0.632 4.972 4.340 0.000 0.000 0.305 7 R C -1.060 175.234 176.300 -0.011 0.000 1.053 7 R CA -0.300 55.795 56.100 -0.009 0.000 0.957 7 R CB 0.620 30.915 30.300 -0.008 0.000 1.022 7 R HN 0.623 nan 8.270 nan 0.000 0.461 8 I N 5.449 126.011 120.570 -0.012 0.000 2.464 8 I HA 0.274 4.444 4.170 0.000 0.000 0.277 8 I C 0.002 176.108 176.117 -0.018 0.000 1.040 8 I CA -0.607 60.684 61.300 -0.015 0.000 1.153 8 I CB 1.380 39.371 38.000 -0.015 0.000 1.274 8 I HN 0.495 nan 8.210 nan 0.000 0.469 9 R N 7.209 127.697 120.500 -0.020 0.000 2.234 9 R HA 0.519 4.859 4.340 0.000 0.000 0.324 9 R C -1.272 175.009 176.300 -0.031 0.000 1.054 9 R CA -0.365 55.720 56.100 -0.024 0.000 0.912 9 R CB 0.652 30.938 30.300 -0.022 0.000 1.030 9 R HN 0.608 nan 8.270 nan 0.000 0.455 10 L N 6.615 127.817 121.223 -0.035 0.000 2.276 10 L HA 0.397 4.737 4.340 0.000 0.000 0.286 10 L C -0.281 176.557 176.870 -0.054 0.000 1.024 10 L CA -0.627 54.186 54.840 -0.044 0.000 0.826 10 L CB 1.342 43.376 42.059 -0.042 0.000 1.211 10 L HN 0.634 nan 8.230 nan 0.000 0.422 11 K N 2.912 123.267 120.400 -0.075 0.000 2.259 11 K HA 1.006 5.326 4.320 0.000 0.000 0.249 11 K C -1.025 175.475 176.600 -0.167 0.000 0.942 11 K CA -0.739 55.485 56.287 -0.106 0.000 0.816 11 K CB 2.957 35.385 32.500 -0.121 0.000 1.155 11 K HN 0.537 nan 8.250 nan 0.000 0.428 12 A N 1.246 123.939 122.820 -0.211 0.000 2.515 12 A HA 0.494 4.814 4.320 0.000 0.000 0.292 12 A C -0.923 176.480 177.584 -0.301 0.000 1.065 12 A CA -0.866 50.990 52.037 -0.302 0.000 0.641 12 A CB 0.080 19.013 19.000 -0.110 0.000 1.306 12 A HN 0.557 nan 8.150 nan 0.000 0.441 13 F N 0.307 120.266 119.950 0.016 0.000 2.220 13 F HA 0.156 4.683 4.527 0.000 0.000 0.290 13 F C 1.215 177.053 175.800 0.064 0.000 1.080 13 F CA 0.964 58.964 58.000 -0.000 0.000 1.318 13 F CB 0.150 39.151 39.000 0.001 0.000 1.063 13 F HN 0.574 nan 8.300 nan 0.000 0.498 14 D N -0.121 120.446 120.400 0.278 0.000 2.351 14 D HA -0.069 4.571 4.640 0.000 0.000 0.251 14 D C 1.133 177.605 176.300 0.286 0.000 1.137 14 D CA 0.245 54.394 54.000 0.248 0.000 0.879 14 D CB 0.632 41.536 40.800 0.173 0.000 1.181 14 D HN 0.177 nan 8.370 nan 0.000 0.448 15 H N 5.352 124.563 119.070 0.236 0.000 2.395 15 H HA -0.025 4.531 4.556 0.000 0.000 0.299 15 H C 1.321 176.663 175.328 0.024 0.000 1.070 15 H CA 1.091 57.207 56.048 0.113 0.000 1.356 15 H CB 0.622 30.372 29.762 -0.019 0.000 1.401 15 H HN 0.341 nan 8.280 nan 0.000 0.524 16 R N 0.806 121.462 120.500 0.260 0.000 2.061 16 R HA -0.086 4.254 4.340 0.000 0.000 0.230 16 R C 2.660 179.008 176.300 0.081 0.000 1.140 16 R CA 1.113 57.315 56.100 0.170 0.000 0.940 16 R CB -1.181 29.191 30.300 0.119 0.000 0.839 16 R HN 0.382 nan 8.270 nan 0.000 0.429 17 L N -0.442 120.824 121.223 0.072 0.000 2.351 17 L HA -0.077 4.263 4.340 0.000 0.000 0.220 17 L C 1.972 178.850 176.870 0.014 0.000 1.127 17 L CA 1.504 56.369 54.840 0.042 0.000 0.786 17 L CB -0.887 41.201 42.059 0.050 0.000 0.914 17 L HN 0.042 nan 8.230 nan 0.000 0.443 18 I N -0.041 120.525 120.570 -0.006 0.000 2.339 18 I HA -0.131 4.039 4.170 0.000 0.000 0.245 18 I C 2.094 178.175 176.117 -0.059 0.000 1.096 18 I CA 0.999 62.269 61.300 -0.051 0.000 1.408 18 I CB -0.505 37.432 38.000 -0.105 0.000 1.092 18 I HN 0.233 nan 8.210 nan 0.000 0.423 19 D N 0.913 121.274 120.400 -0.065 0.000 2.182 19 D HA -0.202 4.438 4.640 0.000 0.000 0.201 19 D C 2.151 178.444 176.300 -0.012 0.000 0.986 19 D CA 1.296 55.273 54.000 -0.039 0.000 0.847 19 D CB -0.200 40.603 40.800 0.005 0.000 0.942 19 D HN 0.510 nan 8.370 nan 0.000 0.467 20 Q N 0.633 120.433 119.800 -0.000 0.000 2.016 20 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 20 Q C 2.362 178.360 176.000 -0.003 0.000 0.978 20 Q CA 1.362 57.168 55.803 0.004 0.000 0.833 20 Q CB -0.140 28.605 28.738 0.012 0.000 0.895 20 Q HN 0.204 nan 8.270 nan 0.000 0.427 21 A N 0.727 123.543 122.820 -0.007 0.000 1.873 21 A HA -0.166 4.154 4.320 0.000 0.000 0.215 21 A C 2.304 179.879 177.584 -0.015 0.000 1.186 21 A CA 1.875 53.906 52.037 -0.010 0.000 0.616 21 A CB -1.028 17.964 19.000 -0.012 0.000 0.823 21 A HN 0.331 nan 8.150 nan 0.000 0.442 22 T N 0.584 115.125 114.554 -0.023 0.000 2.652 22 T HA -0.119 4.231 4.350 0.000 0.000 0.267 22 T C 2.217 176.906 174.700 -0.019 0.000 1.039 22 T CA 1.930 64.014 62.100 -0.026 0.000 1.153 22 T CB -0.569 68.275 68.868 -0.040 0.000 0.863 22 T HN 0.613 nan 8.240 nan 0.000 0.428 23 A N 1.458 124.269 122.820 -0.015 0.000 1.933 23 A HA -0.155 4.165 4.320 0.000 0.000 0.218 23 A C 2.322 179.902 177.584 -0.007 0.000 1.175 23 A CA 1.707 53.739 52.037 -0.010 0.000 0.628 23 A CB -0.520 18.477 19.000 -0.005 0.000 0.814 23 A HN 0.434 nan 8.150 nan 0.000 0.444 24 E N 0.616 120.812 120.200 -0.006 0.000 2.031 24 E HA -0.176 4.174 4.350 0.000 0.000 0.193 24 E C 1.911 178.507 176.600 -0.006 0.000 0.994 24 E CA 1.554 57.951 56.400 -0.005 0.000 0.800 24 E CB -0.385 29.313 29.700 -0.004 0.000 0.752 24 E HN 0.660 nan 8.360 nan 0.000 0.447 25 I N 0.632 121.197 120.570 -0.008 0.000 2.335 25 I HA -0.268 3.902 4.170 0.000 0.000 0.251 25 I C 2.472 178.584 176.117 -0.008 0.000 1.129 25 I CA 0.681 61.976 61.300 -0.009 0.000 1.402 25 I CB -0.236 37.757 38.000 -0.012 0.000 1.069 25 I HN -0.009 nan 8.210 nan 0.000 0.424 26 V N 0.636 120.545 119.914 -0.008 0.000 2.256 26 V HA -0.206 3.914 4.120 0.000 0.000 0.240 26 V C 2.320 178.410 176.094 -0.005 0.000 1.036 26 V CA 1.699 63.995 62.300 -0.007 0.000 1.008 26 V CB -0.715 31.103 31.823 -0.008 0.000 0.648 26 V HN 0.372 nan 8.190 nan 0.000 0.453 27 E N 0.077 120.274 120.200 -0.004 0.000 2.086 27 E HA -0.306 4.044 4.350 0.000 0.000 0.200 27 E C 2.262 178.860 176.600 -0.003 0.000 1.012 27 E CA 2.009 58.407 56.400 -0.003 0.000 0.812 27 E CB -0.426 29.273 29.700 -0.002 0.000 0.743 27 E HN 0.572 nan 8.360 nan 0.000 0.453 28 T N -0.428 114.124 114.554 -0.003 0.000 2.881 28 T HA -0.076 4.274 4.350 0.000 0.000 0.270 28 T C 1.628 176.326 174.700 -0.003 0.000 1.068 28 T CA 1.246 63.345 62.100 -0.003 0.000 1.131 28 T CB -0.073 68.793 68.868 -0.003 0.000 0.871 28 T HN 0.243 nan 8.240 nan 0.000 0.479 29 A N 0.328 123.146 122.820 -0.004 0.000 2.195 29 A HA 0.237 4.557 4.320 0.000 0.000 0.210 29 A C 2.205 179.787 177.584 -0.003 0.000 1.165 29 A CA 0.203 52.237 52.037 -0.004 0.000 0.806 29 A CB -0.102 18.895 19.000 -0.005 0.000 0.847 29 A HN 0.276 nan 8.150 nan 0.000 0.482 30 K N 0.609 121.007 120.400 -0.003 0.000 2.283 30 K HA -0.050 4.270 4.320 0.000 0.000 0.202 30 K C 1.756 178.355 176.600 -0.002 0.000 1.048 30 K CA 0.909 57.194 56.287 -0.003 0.000 0.948 30 K CB -0.154 32.344 32.500 -0.002 0.000 0.742 30 K HN 0.564 nan 8.250 nan 0.000 0.458 31 R N -0.287 120.211 120.500 -0.002 0.000 2.009 31 R HA -0.008 4.332 4.340 0.000 0.000 0.213 31 R C 2.489 178.788 176.300 -0.002 0.000 1.297 31 R CA 1.354 57.453 56.100 -0.002 0.000 1.008 31 R CB -1.150 29.149 30.300 -0.001 0.000 0.852 31 R HN 0.083 nan 8.270 nan 0.000 0.475 32 T N 0.309 114.862 114.554 -0.002 0.000 2.635 32 T HA -0.102 4.248 4.350 0.000 0.000 0.267 32 T C 1.096 175.795 174.700 -0.002 0.000 1.040 32 T CA 1.663 63.762 62.100 -0.002 0.000 1.156 32 T CB -0.540 68.327 68.868 -0.002 0.000 0.863 32 T HN 0.434 nan 8.240 nan 0.000 0.430 33 G N -0.199 108.600 108.800 -0.002 0.000 2.606 33 G HA2 0.652 4.612 3.960 0.000 0.000 0.262 33 G HA3 0.652 4.612 3.960 0.000 0.000 0.262 33 G C 0.208 175.107 174.900 -0.002 0.000 1.394 33 G CA -0.202 44.897 45.100 -0.003 0.000 1.044 33 G HN 0.660 nan 8.290 nan 0.000 0.553 34 A N -1.373 121.446 122.820 -0.003 0.000 2.261 34 A HA 0.310 4.630 4.320 0.000 0.000 0.275 34 A C 1.211 178.794 177.584 -0.003 0.000 1.246 34 A CA 0.285 52.320 52.037 -0.003 0.000 0.810 34 A CB -0.056 18.943 19.000 -0.003 0.000 1.168 34 A HN 0.601 nan 8.150 nan 0.000 0.506 35 Q N -1.073 118.726 119.800 -0.003 0.000 2.403 35 Q HA 0.343 4.683 4.340 0.000 0.000 0.203 35 Q C -0.622 175.376 176.000 -0.003 0.000 0.932 35 Q CA 0.210 56.011 55.803 -0.003 0.000 0.945 35 Q CB -0.066 28.671 28.738 -0.002 0.000 1.045 35 Q HN 0.515 nan 8.270 nan 0.000 0.511 36 V N 0.748 120.660 119.914 -0.004 0.000 3.598 36 V HA -0.322 3.798 4.120 0.000 0.000 0.514 36 V C 0.819 176.911 176.094 -0.004 0.000 0.682 36 V CA 0.542 62.839 62.300 -0.005 0.000 2.068 36 V CB -0.266 31.554 31.823 -0.006 0.000 2.488 36 V HN 0.526 nan 8.190 nan 0.000 0.512 37 R N 2.246 122.743 120.500 -0.005 0.000 2.357 37 R HA 0.323 4.663 4.340 0.000 0.000 0.202 37 R C 0.994 177.291 176.300 -0.005 0.000 1.047 37 R CA 0.796 56.893 56.100 -0.004 0.000 1.034 37 R CB -0.132 30.165 30.300 -0.004 0.000 0.875 37 R HN 1.869 nan 8.270 nan 0.000 0.473 38 G N 2.419 111.215 108.800 -0.006 0.000 3.172 38 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 38 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 38 G C -2.762 172.133 174.900 -0.009 0.000 1.009 38 G CA -1.108 43.988 45.100 -0.006 0.000 0.787 38 G HN 0.005 nan 8.290 nan 0.000 0.559 39 P HA 0.412 nan 4.420 nan 0.000 0.275 39 P C 0.618 177.908 177.300 -0.017 0.000 1.276 39 P CA -0.084 63.005 63.100 -0.017 0.000 0.782 39 P CB 0.413 32.101 31.700 -0.021 0.000 0.851 40 I N 2.826 123.387 120.570 -0.016 0.000 2.793 40 I HA 0.499 4.669 4.170 0.000 0.000 0.313 40 I C -1.516 174.588 176.117 -0.021 0.000 0.998 40 I CA -3.184 58.108 61.300 -0.014 0.000 1.140 40 I CB 1.821 39.817 38.000 -0.007 0.000 1.327 40 I HN 0.043 nan 8.210 nan 0.000 0.491 41 P HA 0.004 nan 4.420 nan 0.000 0.215 41 P C 0.197 177.497 177.300 -0.000 0.000 1.157 41 P CA 0.644 63.731 63.100 -0.022 0.000 0.856 41 P CB 0.322 32.016 31.700 -0.010 0.000 0.786 42 L N -1.998 119.231 121.223 0.009 0.000 0.585 42 L HA -0.089 4.251 4.340 0.000 0.000 0.356 42 L C -2.343 174.547 176.870 0.034 0.000 0.973 42 L CA -0.078 54.772 54.840 0.016 0.000 1.223 42 L CB -2.648 39.417 42.059 0.010 0.000 0.012 42 L HN 0.173 nan 8.230 nan 0.000 0.091 43 P HA 0.203 nan 4.420 nan 0.000 0.271 43 P C -0.536 176.798 177.300 0.057 0.000 1.216 43 P CA 0.037 63.163 63.100 0.044 0.000 0.776 43 P CB 0.557 32.275 31.700 0.030 0.000 0.881 44 T N 3.157 117.760 114.554 0.081 0.000 2.786 44 T HA 0.280 4.630 4.350 0.000 0.000 0.283 44 T C 0.232 174.958 174.700 0.044 0.000 0.992 44 T CA -0.563 61.587 62.100 0.083 0.000 0.954 44 T CB 0.864 69.846 68.868 0.190 0.000 0.934 44 T HN 0.351 nan 8.240 nan 0.000 0.440 45 R N 2.926 123.438 120.500 0.020 0.000 2.401 45 R HA 0.299 4.639 4.340 0.000 0.000 0.299 45 R C -0.345 175.966 176.300 0.020 0.000 1.064 45 R CA -0.348 55.763 56.100 0.019 0.000 1.000 45 R CB 0.234 30.544 30.300 0.017 0.000 0.973 45 R HN 0.455 nan 8.270 nan 0.000 0.438 46 K N 1.985 122.401 120.400 0.027 0.000 2.328 46 K HA 0.354 4.674 4.320 0.000 0.000 0.246 46 K C -1.272 175.351 176.600 0.038 0.000 0.955 46 K CA -0.845 55.465 56.287 0.039 0.000 0.817 46 K CB 1.825 34.351 32.500 0.043 0.000 1.208 46 K HN 0.513 nan 8.250 nan 0.000 0.432 47 E N 1.784 122.026 120.200 0.070 0.000 2.255 47 E HA 0.300 4.650 4.350 0.000 0.000 0.256 47 E C -1.070 175.590 176.600 0.101 0.000 0.887 47 E CA -0.714 55.712 56.400 0.043 0.000 0.782 47 E CB 0.920 30.686 29.700 0.109 0.000 1.214 47 E HN 0.611 nan 8.360 nan 0.000 0.417 48 R N 3.172 123.653 120.500 -0.031 0.000 2.604 48 R HA 0.524 4.864 4.340 0.000 0.000 0.287 48 R C -0.989 175.252 176.300 -0.099 0.000 0.970 48 R CA -0.683 55.463 56.100 0.077 0.000 0.946 48 R CB 1.279 31.605 30.300 0.044 0.000 1.127 48 R HN 0.297 nan 8.270 nan 0.000 0.473 49 F N 0.150 120.156 119.950 0.093 0.000 2.529 49 F HA 0.270 4.797 4.527 0.000 0.000 0.320 49 F C 0.305 176.166 175.800 0.102 0.000 1.118 49 F CA -0.924 57.137 58.000 0.102 0.000 0.915 49 F CB 2.335 41.414 39.000 0.131 0.000 1.161 49 F HN 0.391 nan 8.300 nan 0.000 0.445 50 T N 0.897 115.562 114.554 0.185 0.000 2.947 50 T HA 0.641 4.991 4.350 0.000 0.000 0.337 50 T C -0.680 174.088 174.700 0.114 0.000 1.139 50 T CA -0.658 61.500 62.100 0.096 0.000 0.992 50 T CB 0.105 68.989 68.868 0.027 0.000 1.043 50 T HN 0.538 nan 8.240 nan 0.000 0.498 51 V N 1.425 121.425 119.914 0.142 0.000 2.628 51 V HA 0.723 4.843 4.120 0.000 0.000 0.306 51 V C -0.212 175.934 176.094 0.086 0.000 1.045 51 V CA -1.557 60.825 62.300 0.136 0.000 0.905 51 V CB 1.049 32.992 31.823 0.199 0.000 0.997 51 V HN 0.649 nan 8.190 nan 0.000 0.436 52 L N 4.314 125.575 121.223 0.062 0.000 2.540 52 L HA 0.157 4.497 4.340 0.000 0.000 0.276 52 L C 1.438 178.340 176.870 0.053 0.000 1.212 52 L CA 0.782 55.645 54.840 0.039 0.000 0.893 52 L CB -0.444 41.633 42.059 0.030 0.000 1.138 52 L HN 0.669 nan 8.230 nan 0.000 0.491 53 I N 0.651 121.240 120.570 0.033 0.000 2.076 53 I HA -0.205 3.965 4.170 0.000 0.000 0.237 53 I C 1.270 177.417 176.117 0.049 0.000 1.059 53 I CA 1.126 62.453 61.300 0.044 0.000 1.317 53 I CB -0.275 37.735 38.000 0.017 0.000 1.037 53 I HN 0.818 nan 8.210 nan 0.000 0.398 54 S N 1.626 117.347 115.700 0.036 0.000 2.565 54 S HA 0.193 4.663 4.470 0.000 0.000 0.274 54 S C -1.265 173.366 174.600 0.052 0.000 1.309 54 S CA -1.175 57.050 58.200 0.042 0.000 1.043 54 S CB 1.079 64.299 63.200 0.033 0.000 0.939 54 S HN 0.104 nan 8.310 nan 0.000 0.504 55 P HA -0.027 nan 4.420 nan 0.000 0.220 55 P C 0.033 177.410 177.300 0.129 0.000 1.152 55 P CA 1.128 64.277 63.100 0.081 0.000 0.812 55 P CB -0.111 31.630 31.700 0.068 0.000 0.792 56 H N -0.026 119.051 119.070 0.011 0.000 2.505 56 H HA 0.453 5.009 4.556 0.000 0.000 0.338 56 H C 0.109 175.442 175.328 0.008 0.000 1.057 56 H CA -0.429 55.624 56.048 0.009 0.000 1.202 56 H CB 0.656 30.422 29.762 0.007 0.000 1.466 56 H HN -0.269 nan 8.280 nan 0.000 0.499 57 V N 3.301 122.974 119.914 -0.402 0.000 3.876 57 V HA -0.342 3.778 4.120 0.000 0.000 0.550 57 V C 0.729 176.752 176.094 -0.118 0.000 0.692 57 V CA 0.985 63.106 62.300 -0.299 0.000 2.121 57 V CB -1.005 30.620 31.823 -0.329 0.000 2.501 57 V HN 1.340 nan 8.190 nan 0.000 0.523 58 N N -0.746 117.902 118.700 -0.086 0.000 2.621 58 N HA -0.175 4.565 4.740 0.000 0.000 0.269 58 N C 0.623 176.113 175.510 -0.034 0.000 1.154 58 N CA 0.688 53.711 53.050 -0.045 0.000 0.696 58 N CB -0.223 38.248 38.487 -0.026 0.000 0.878 58 N HN 0.676 nan 8.380 nan 0.000 0.550 59 K N 0.660 121.039 120.400 -0.035 0.000 2.365 59 K HA 0.002 4.322 4.320 0.000 0.000 0.197 59 K C 0.589 177.179 176.600 -0.017 0.000 1.042 59 K CA 0.653 56.926 56.287 -0.023 0.000 0.987 59 K CB 0.167 32.652 32.500 -0.024 0.000 0.779 59 K HN 0.504 nan 8.250 nan 0.000 0.484 60 D N 0.883 121.271 120.400 -0.019 0.000 2.349 60 D HA 0.031 4.671 4.640 0.000 0.000 0.224 60 D C 1.375 177.664 176.300 -0.018 0.000 1.029 60 D CA 0.168 54.158 54.000 -0.017 0.000 0.879 60 D CB 0.384 41.174 40.800 -0.017 0.000 0.906 60 D HN 0.052 nan 8.370 nan 0.000 0.528 61 A N 1.304 124.114 122.820 -0.017 0.000 1.889 61 A HA -0.059 4.261 4.320 0.000 0.000 0.209 61 A C 0.766 178.334 177.584 -0.026 0.000 1.315 61 A CA 0.383 52.409 52.037 -0.018 0.000 0.611 61 A CB -0.331 18.663 19.000 -0.010 0.000 0.950 61 A HN 0.187 nan 8.150 nan 0.000 0.477 62 R N 0.318 120.807 120.500 -0.018 0.000 2.557 62 R HA -0.167 4.173 4.340 0.000 0.000 0.289 62 R C -1.063 175.192 176.300 -0.075 0.000 1.001 62 R CA 0.651 56.736 56.100 -0.024 0.000 0.869 62 R CB -1.458 28.834 30.300 -0.012 0.000 2.320 62 R HN 0.794 nan 8.270 nan 0.000 0.517 63 D N 0.882 121.200 120.400 -0.137 0.000 2.377 63 D HA 0.104 4.744 4.640 0.000 0.000 0.245 63 D C -0.079 175.992 176.300 -0.382 0.000 1.196 63 D CA -0.046 53.791 54.000 -0.271 0.000 0.962 63 D CB 0.831 41.406 40.800 -0.376 0.000 1.127 63 D HN 0.290 nan 8.370 nan 0.000 0.471 64 Q N 0.860 120.423 119.800 -0.395 0.000 2.307 64 Q HA 0.344 4.684 4.340 0.000 0.000 0.262 64 Q C -1.861 173.931 176.000 -0.348 0.000 0.961 64 Q CA -0.423 55.212 55.803 -0.280 0.000 0.882 64 Q CB 0.646 29.315 28.738 -0.114 0.000 1.264 64 Q HN 0.403 nan 8.270 nan 0.000 0.446 65 Y N 1.159 121.513 120.300 0.091 0.000 2.587 65 Y HA 0.681 5.231 4.550 0.000 0.000 0.337 65 Y C -0.294 175.688 175.900 0.137 0.000 1.065 65 Y CA -1.022 57.132 58.100 0.090 0.000 1.126 65 Y CB 2.116 40.617 38.460 0.069 0.000 1.279 65 Y HN 0.647 nan 8.280 nan 0.000 0.489 66 E N 1.199 121.574 120.200 0.292 0.000 2.381 66 E HA 0.399 4.749 4.350 0.000 0.000 0.286 66 E C -2.132 174.560 176.600 0.154 0.000 0.960 66 E CA -0.749 55.783 56.400 0.219 0.000 0.793 66 E CB 2.061 31.848 29.700 0.146 0.000 1.225 66 E HN 0.530 nan 8.360 nan 0.000 0.420 67 I N 4.463 125.126 120.570 0.155 0.000 2.388 67 I HA 0.338 4.508 4.170 0.000 0.000 0.281 67 I C -0.737 175.442 176.117 0.103 0.000 1.046 67 I CA -0.264 61.087 61.300 0.085 0.000 1.187 67 I CB 0.193 38.215 38.000 0.036 0.000 1.351 67 I HN 0.426 nan 8.210 nan 0.000 0.472 68 R N 4.089 124.624 120.500 0.058 0.000 2.490 68 R HA 0.561 4.901 4.340 0.000 0.000 0.278 68 R C -0.333 175.921 176.300 -0.076 0.000 1.069 68 R CA -0.366 55.693 56.100 -0.069 0.000 1.080 68 R CB 0.729 30.888 30.300 -0.236 0.000 1.030 68 R HN 0.482 nan 8.270 nan 0.000 0.491 69 T N 3.039 117.498 114.554 -0.158 0.000 3.241 69 T HA 0.177 4.527 4.350 0.000 0.000 0.387 69 T C -0.563 174.029 174.700 -0.179 0.000 1.451 69 T CA -0.701 61.315 62.100 -0.139 0.000 1.363 69 T CB -0.094 68.748 68.868 -0.043 0.000 1.074 69 T HN 0.400 nan 8.240 nan 0.000 0.598 70 H N 1.885 120.951 119.070 -0.007 0.000 2.757 70 H HA 0.420 4.976 4.556 0.000 0.000 0.370 70 H C -0.056 175.228 175.328 -0.073 0.000 1.172 70 H CA -0.209 55.816 56.048 -0.037 0.000 1.426 70 H CB 0.687 30.404 29.762 -0.075 0.000 1.438 70 H HN 0.274 nan 8.280 nan 0.000 0.612 71 L N 1.428 122.695 121.223 0.073 0.000 2.303 71 L HA 0.551 4.891 4.340 0.000 0.000 0.256 71 L C 0.124 176.986 176.870 -0.012 0.000 1.034 71 L CA -0.813 54.030 54.840 0.005 0.000 0.832 71 L CB 1.440 43.499 42.059 -0.001 0.000 1.403 71 L HN 0.458 nan 8.230 nan 0.000 0.419 72 R N 0.072 120.557 120.500 -0.025 0.000 2.817 72 R HA 0.561 4.901 4.340 0.000 0.000 0.268 72 R C -0.244 176.042 176.300 -0.023 0.000 1.027 72 R CA -0.686 55.396 56.100 -0.030 0.000 0.928 72 R CB 1.632 31.906 30.300 -0.042 0.000 1.228 72 R HN 0.507 nan 8.270 nan 0.000 0.469 73 L N 0.360 121.571 121.223 -0.020 0.000 2.614 73 L HA 0.227 4.567 4.340 0.000 0.000 0.185 73 L C 1.081 177.942 176.870 -0.015 0.000 1.098 73 L CA 1.336 56.167 54.840 -0.015 0.000 0.852 73 L CB -0.076 41.976 42.059 -0.011 0.000 1.213 73 L HN 0.554 nan 8.230 nan 0.000 0.491 74 V N -0.747 119.158 119.914 -0.015 0.000 0.635 74 V HA -0.432 3.688 4.120 0.000 0.000 0.092 74 V C 0.373 176.460 176.094 -0.010 0.000 1.463 74 V CA 1.749 64.041 62.300 -0.014 0.000 3.271 74 V CB -1.594 30.220 31.823 -0.015 0.000 0.530 74 V HN 0.879 nan 8.190 nan 0.000 0.535 75 D N 0.419 120.812 120.400 -0.010 0.000 5.070 75 D HA -0.168 4.472 4.640 0.000 0.000 0.239 75 D C -0.787 175.508 176.300 -0.007 0.000 1.194 75 D CA 1.155 55.150 54.000 -0.008 0.000 1.284 75 D CB -0.625 40.171 40.800 -0.007 0.000 0.729 75 D HN 0.707 nan 8.370 nan 0.000 0.365 76 I N 4.320 124.886 120.570 -0.007 0.000 2.354 76 I HA 0.275 4.445 4.170 0.000 0.000 0.286 76 I C 1.030 177.144 176.117 -0.005 0.000 1.007 76 I CA -0.989 60.308 61.300 -0.006 0.000 1.167 76 I CB 1.430 39.426 38.000 -0.006 0.000 1.320 76 I HN 0.185 nan 8.210 nan 0.000 0.458 77 V N 1.910 121.822 119.914 -0.004 0.000 3.109 77 V HA 0.503 4.623 4.120 0.000 0.000 0.317 77 V C 0.232 176.324 176.094 -0.003 0.000 1.074 77 V CA -0.665 61.633 62.300 -0.004 0.000 1.033 77 V CB 1.204 33.025 31.823 -0.003 0.000 1.111 77 V HN 0.908 nan 8.190 nan 0.000 0.458 78 E N 0.063 120.261 120.200 -0.003 0.000 2.240 78 E HA -0.124 4.226 4.350 0.000 0.000 0.194 78 E C -2.297 174.301 176.600 -0.003 0.000 1.385 78 E CA 0.413 56.812 56.400 -0.002 0.000 0.686 78 E CB -1.475 28.224 29.700 -0.002 0.000 1.125 78 E HN 0.867 nan 8.360 nan 0.000 0.359 79 P HA 0.119 nan 4.420 nan 0.000 0.275 79 P C -0.248 177.050 177.300 -0.002 0.000 1.227 79 P CA 0.014 63.113 63.100 -0.003 0.000 0.781 79 P CB 1.406 33.104 31.700 -0.003 0.000 0.906 80 T N 1.131 115.684 114.554 -0.002 0.000 2.930 80 T HA 0.178 4.528 4.350 0.000 0.000 0.290 80 T C 1.270 175.968 174.700 -0.002 0.000 1.052 80 T CA -0.536 61.562 62.100 -0.002 0.000 1.017 80 T CB 1.610 70.477 68.868 -0.002 0.000 1.137 80 T HN 0.338 nan 8.240 nan 0.000 0.511 81 E N 0.776 120.975 120.200 -0.002 0.000 2.070 81 E HA -0.231 4.119 4.350 0.000 0.000 0.197 81 E C 1.845 178.444 176.600 -0.002 0.000 1.004 81 E CA 1.313 57.712 56.400 -0.002 0.000 0.805 81 E CB 0.004 29.704 29.700 -0.002 0.000 0.744 81 E HN 0.478 nan 8.360 nan 0.000 0.451 82 K N 0.499 120.898 120.400 -0.002 0.000 2.288 82 K HA -0.071 4.249 4.320 0.000 0.000 0.201 82 K C 1.869 178.468 176.600 -0.002 0.000 1.048 82 K CA 1.150 57.435 56.287 -0.002 0.000 0.956 82 K CB 0.130 32.629 32.500 -0.002 0.000 0.746 82 K HN -0.001 nan 8.250 nan 0.000 0.461 83 T N 0.499 115.052 114.554 -0.002 0.000 2.833 83 T HA -0.115 4.235 4.350 0.000 0.000 0.269 83 T C 1.706 176.404 174.700 -0.003 0.000 1.054 83 T CA 1.550 63.649 62.100 -0.003 0.000 1.135 83 T CB -0.037 68.829 68.868 -0.003 0.000 0.869 83 T HN 0.293 nan 8.240 nan 0.000 0.466 84 V N -0.487 119.425 119.914 -0.003 0.000 2.825 84 V HA 0.080 4.200 4.120 0.000 0.000 0.246 84 V C 1.823 177.915 176.094 -0.003 0.000 1.068 84 V CA 0.802 63.100 62.300 -0.003 0.000 1.088 84 V CB -0.414 31.407 31.823 -0.003 0.000 0.733 84 V HN 0.164 nan 8.190 nan 0.000 0.468 85 D N 2.188 122.587 120.400 -0.002 0.000 2.221 85 D HA -0.070 4.570 4.640 0.000 0.000 0.204 85 D C 1.933 178.231 176.300 -0.002 0.000 0.982 85 D CA 1.861 55.860 54.000 -0.002 0.000 0.857 85 D CB 0.011 40.810 40.800 -0.002 0.000 0.934 85 D HN 0.633 nan 8.370 nan 0.000 0.475 86 A N -0.257 122.561 122.820 -0.002 0.000 2.278 86 A HA 0.178 4.498 4.320 0.000 0.000 0.212 86 A C 1.914 179.496 177.584 -0.003 0.000 1.213 86 A CA 0.115 52.151 52.037 -0.002 0.000 0.840 86 A CB -0.098 18.900 19.000 -0.002 0.000 0.866 86 A HN 0.150 nan 8.150 nan 0.000 0.489 87 L N -2.790 118.431 121.223 -0.003 0.000 2.588 87 L HA 0.129 4.469 4.340 0.000 0.000 0.194 87 L C 2.130 178.997 176.870 -0.004 0.000 1.070 87 L CA 0.199 55.037 54.840 -0.004 0.000 0.852 87 L CB -0.450 41.606 42.059 -0.005 0.000 1.199 87 L HN 0.202 nan 8.230 nan 0.000 0.486 88 M N 0.210 119.808 119.600 -0.004 0.000 2.202 88 M HA -0.126 4.354 4.480 0.000 0.000 0.262 88 M C 2.213 178.512 176.300 -0.002 0.000 1.063 88 M CA 1.821 57.119 55.300 -0.003 0.000 1.097 88 M CB -0.600 31.998 32.600 -0.003 0.000 1.382 88 M HN 0.065 nan 8.290 nan 0.000 0.413 89 R N -0.482 120.016 120.500 -0.002 0.000 2.051 89 R HA 0.138 4.478 4.340 0.000 0.000 0.225 89 R C 0.368 176.667 176.300 -0.001 0.000 1.155 89 R CA 0.617 56.716 56.100 -0.001 0.000 0.945 89 R CB -0.596 29.703 30.300 -0.001 0.000 0.840 89 R HN 0.253 nan 8.270 nan 0.000 0.432 90 L N 2.806 124.028 121.223 -0.001 0.000 2.313 90 L HA 0.146 4.486 4.340 0.000 0.000 0.282 90 L C -0.806 176.063 176.870 -0.002 0.000 1.092 90 L CA 0.202 55.041 54.840 -0.001 0.000 0.831 90 L CB 0.601 42.660 42.059 -0.001 0.000 1.159 90 L HN 0.180 nan 8.230 nan 0.000 0.442 91 D N 4.506 124.905 120.400 -0.001 0.000 2.318 91 D HA 0.187 4.827 4.640 0.000 0.000 0.233 91 D C 0.132 176.433 176.300 0.000 0.000 1.348 91 D CA -0.357 53.642 54.000 -0.002 0.000 0.983 91 D CB 2.043 42.842 40.800 -0.002 0.000 1.416 91 D HN 0.225 nan 8.370 nan 0.000 0.558 92 L N 1.062 122.285 121.223 0.001 0.000 2.276 92 L HA 0.280 4.620 4.340 0.000 0.000 0.194 92 L C 1.456 178.329 176.870 0.004 0.000 1.099 92 L CA 0.607 55.449 54.840 0.003 0.000 0.800 92 L CB -0.804 41.258 42.059 0.004 0.000 0.994 92 L HN 0.432 nan 8.230 nan 0.000 0.475 93 A N 0.065 122.887 122.820 0.003 0.000 2.600 93 A HA 0.208 4.528 4.320 0.000 0.000 0.244 93 A C 1.196 178.783 177.584 0.005 0.000 1.016 93 A CA 0.896 52.935 52.037 0.005 0.000 0.778 93 A CB -0.123 18.876 19.000 -0.001 0.000 0.920 93 A HN 0.468 nan 8.150 nan 0.000 0.513 94 A N 2.791 125.618 122.820 0.012 0.000 2.013 94 A HA 0.439 4.759 4.320 0.000 0.000 0.204 94 A C 1.865 179.460 177.584 0.018 0.000 1.262 94 A CA 1.032 53.078 52.037 0.014 0.000 0.800 94 A CB -0.309 18.702 19.000 0.019 0.000 0.909 94 A HN 1.471 nan 8.150 nan 0.000 0.472 95 G N -0.283 108.532 108.800 0.026 0.000 3.181 95 G HA2 0.396 4.356 3.960 0.000 0.000 0.219 95 G HA3 0.396 4.356 3.960 0.000 0.000 0.219 95 G C -0.053 174.842 174.900 -0.009 0.000 1.182 95 G CA 0.301 45.422 45.100 0.036 0.000 0.791 95 G HN 0.208 nan 8.290 nan 0.000 0.537 96 V N 1.304 121.207 119.914 -0.019 0.000 2.417 96 V HA 0.274 4.394 4.120 0.000 0.000 0.291 96 V C -1.017 175.048 176.094 -0.048 0.000 1.024 96 V CA -1.109 61.166 62.300 -0.043 0.000 0.861 96 V CB 1.890 33.696 31.823 -0.029 0.000 0.985 96 V HN 0.113 nan 8.190 nan 0.000 0.436 97 D N 4.253 124.610 120.400 -0.073 0.000 2.428 97 D HA 0.297 4.937 4.640 0.000 0.000 0.221 97 D C 0.154 176.423 176.300 -0.050 0.000 1.123 97 D CA -0.026 53.938 54.000 -0.061 0.000 0.869 97 D CB 2.044 42.795 40.800 -0.082 0.000 1.032 97 D HN 0.471 nan 8.370 nan 0.000 0.506 98 V N 0.910 120.803 119.914 -0.035 0.000 2.881 98 V HA 0.299 4.419 4.120 0.000 0.000 0.303 98 V C 0.030 176.108 176.094 -0.026 0.000 1.070 98 V CA -0.433 61.850 62.300 -0.029 0.000 1.074 98 V CB 1.433 33.244 31.823 -0.021 0.000 1.012 98 V HN 0.524 nan 8.190 nan 0.000 0.482 99 Q N 3.537 123.323 119.800 -0.024 0.000 3.147 99 Q HA 0.386 4.726 4.340 0.000 0.000 0.224 99 Q C -0.895 175.095 176.000 -0.016 0.000 0.901 99 Q CA -0.637 55.154 55.803 -0.020 0.000 0.729 99 Q CB 1.221 29.946 28.738 -0.023 0.000 1.363 99 Q HN 0.965 nan 8.270 nan 0.000 0.467 100 I N 0.000 120.562 120.570 -0.013 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 100 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494