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 2v46_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.301 176.300 0.001 0.000 0.893 8 R CA 0.000 56.101 56.100 0.001 0.000 0.921 8 R CB 0.000 30.301 30.300 0.002 0.000 0.687 9 N N 2.270 120.971 118.700 0.002 0.000 2.255 9 N HA 0.259 4.999 4.740 -0.000 0.000 0.253 9 N C -0.680 174.831 175.510 0.002 0.000 1.313 9 N CA 0.076 53.127 53.050 0.002 0.000 0.912 9 N CB 0.782 39.271 38.487 0.004 0.000 1.145 9 N HN 0.180 nan 8.380 nan 0.000 0.511 10 L N 0.019 121.243 121.223 0.002 0.000 2.611 10 L HA 0.218 4.558 4.340 -0.000 0.000 0.263 10 L C -0.905 175.968 176.870 0.004 0.000 0.969 10 L CA -0.231 54.611 54.840 0.003 0.000 0.894 10 L CB 1.196 43.255 42.059 0.000 0.000 1.229 10 L HN 0.574 nan 8.230 nan 0.000 0.416 11 S N 3.583 119.288 115.700 0.007 0.000 3.225 11 S HA 0.336 4.806 4.470 -0.000 0.000 0.378 11 S C 0.949 175.555 174.600 0.010 0.000 1.190 11 S CA 0.756 58.962 58.200 0.011 0.000 1.104 11 S CB 0.241 63.447 63.200 0.011 0.000 0.795 11 S HN 0.910 nan 8.310 nan 0.000 0.517 12 A N 2.807 125.635 122.820 0.014 0.000 2.260 12 A HA 0.103 4.423 4.320 -0.000 0.000 0.153 12 A C 1.282 178.879 177.584 0.023 0.000 1.906 12 A CA -0.007 52.038 52.037 0.013 0.000 1.444 12 A CB -0.379 18.624 19.000 0.005 0.000 1.615 12 A HN 0.690 nan 8.150 nan 0.000 0.356 13 L N 0.781 122.020 121.223 0.026 0.000 2.551 13 L HA 0.009 4.349 4.340 -0.000 0.000 0.230 13 L C 1.463 178.383 176.870 0.084 0.000 1.163 13 L CA 2.473 57.343 54.840 0.051 0.000 0.826 13 L CB -1.999 40.089 42.059 0.048 0.000 0.943 13 L HN 0.534 nan 8.230 nan 0.000 0.452 14 K N 0.399 120.830 120.400 0.053 0.000 2.089 14 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 14 K C 2.189 178.823 176.600 0.058 0.000 1.048 14 K CA 1.373 57.687 56.287 0.045 0.000 0.926 14 K CB -0.018 32.498 32.500 0.028 0.000 0.714 14 K HN 0.252 nan 8.250 nan 0.000 0.448 15 R N 0.265 120.801 120.500 0.059 0.000 2.134 15 R HA -0.221 4.119 4.340 -0.000 0.000 0.248 15 R C 2.241 178.608 176.300 0.111 0.000 1.143 15 R CA 1.964 58.103 56.100 0.065 0.000 0.957 15 R CB -1.288 29.042 30.300 0.051 0.000 0.867 15 R HN 0.609 nan 8.270 nan 0.000 0.441 16 H N 0.481 119.553 119.070 0.003 0.000 2.252 16 H HA -0.160 4.396 4.556 -0.000 0.000 0.292 16 H C 2.260 177.590 175.328 0.003 0.000 1.082 16 H CA 2.078 58.128 56.048 0.003 0.000 1.229 16 H CB 0.145 29.908 29.762 0.002 0.000 1.353 16 H HN 0.142 nan 8.280 nan 0.000 0.488 17 R N 0.221 120.721 120.500 -0.000 0.000 2.140 17 R HA -0.231 4.109 4.340 -0.000 0.000 0.250 17 R C 2.678 178.946 176.300 -0.052 0.000 1.150 17 R CA 2.108 58.158 56.100 -0.084 0.000 0.966 17 R CB -0.330 29.953 30.300 -0.028 0.000 0.869 17 R HN 0.614 nan 8.270 nan 0.000 0.445 18 Q N 0.011 119.809 119.800 -0.003 0.000 2.030 18 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 18 Q C 2.329 178.328 176.000 -0.002 0.000 0.986 18 Q CA 1.973 57.777 55.803 0.003 0.000 0.843 18 Q CB -0.108 28.642 28.738 0.020 0.000 0.904 18 Q HN 0.290 nan 8.270 nan 0.000 0.420 19 S N 1.221 116.932 115.700 0.018 0.000 2.378 19 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 19 S C 2.004 176.594 174.600 -0.016 0.000 1.052 19 S CA 1.391 59.606 58.200 0.026 0.000 1.084 19 S CB -0.553 62.705 63.200 0.096 0.000 0.950 19 S HN 0.258 nan 8.310 nan 0.000 0.440 20 L N 1.237 122.415 121.223 -0.075 0.000 1.963 20 L HA -0.259 4.081 4.340 -0.000 0.000 0.220 20 L C 2.524 179.366 176.870 -0.047 0.000 1.076 20 L CA 1.694 56.481 54.840 -0.088 0.000 0.772 20 L CB -0.740 41.236 42.059 -0.139 0.000 0.892 20 L HN 0.274 nan 8.230 nan 0.000 0.435 21 K N -0.056 120.320 120.400 -0.040 0.000 2.000 21 K HA -0.244 4.076 4.320 -0.000 0.000 0.218 21 K C 2.157 178.748 176.600 -0.016 0.000 1.053 21 K CA 1.919 58.191 56.287 -0.025 0.000 0.946 21 K CB -0.377 32.112 32.500 -0.018 0.000 0.723 21 K HN 0.305 nan 8.250 nan 0.000 0.446 22 R N 0.627 121.122 120.500 -0.009 0.000 2.148 22 R HA -0.207 4.133 4.340 -0.000 0.000 0.230 22 R C 2.490 178.789 176.300 -0.003 0.000 1.120 22 R CA 1.804 57.903 56.100 -0.002 0.000 0.902 22 R CB -0.765 29.539 30.300 0.008 0.000 0.839 22 R HN 0.264 nan 8.270 nan 0.000 0.431 23 R N 0.668 121.167 120.500 -0.001 0.000 2.259 23 R HA -0.280 4.060 4.340 -0.000 0.000 0.247 23 R C 2.237 178.534 176.300 -0.005 0.000 1.114 23 R CA 2.374 58.474 56.100 -0.001 0.000 0.926 23 R CB -0.675 29.622 30.300 -0.004 0.000 0.937 23 R HN 0.218 nan 8.270 nan 0.000 0.434 24 L N 1.225 122.441 121.223 -0.012 0.000 1.924 24 L HA -0.252 4.088 4.340 -0.000 0.000 0.222 24 L C 2.506 179.370 176.870 -0.010 0.000 1.081 24 L CA 2.441 57.273 54.840 -0.012 0.000 0.780 24 L CB -1.534 40.515 42.059 -0.017 0.000 0.891 24 L HN 0.434 nan 8.230 nan 0.000 0.434 25 R N 0.226 120.720 120.500 -0.010 0.000 2.335 25 R HA -0.324 4.016 4.340 -0.000 0.000 0.219 25 R C 1.957 178.251 176.300 -0.010 0.000 1.088 25 R CA 3.145 59.239 56.100 -0.010 0.000 0.828 25 R CB -0.853 29.442 30.300 -0.009 0.000 0.902 25 R HN 0.833 nan 8.270 nan 0.000 0.409 26 N N -0.102 118.592 118.700 -0.009 0.000 2.289 26 N HA -0.207 4.533 4.740 -0.000 0.000 0.184 26 N C 1.743 177.248 175.510 -0.008 0.000 1.016 26 N CA 0.653 53.697 53.050 -0.011 0.000 0.872 26 N CB -0.245 38.236 38.487 -0.010 0.000 0.973 26 N HN 0.190 nan 8.380 nan 0.000 0.433 27 K N 2.022 122.418 120.400 -0.006 0.000 1.988 27 K HA -0.177 4.143 4.320 -0.000 0.000 0.221 27 K C 2.060 178.656 176.600 -0.006 0.000 1.053 27 K CA 1.817 58.101 56.287 -0.004 0.000 0.959 27 K CB -0.984 31.514 32.500 -0.004 0.000 0.728 27 K HN 0.229 nan 8.250 nan 0.000 0.447 28 A N 2.196 125.012 122.820 -0.007 0.000 2.007 28 A HA -0.340 3.980 4.320 -0.000 0.000 0.214 28 A C 2.056 179.634 177.584 -0.008 0.000 1.302 28 A CA 3.800 55.832 52.037 -0.008 0.000 0.770 28 A CB -1.243 17.752 19.000 -0.008 0.000 0.831 28 A HN 0.618 nan 8.150 nan 0.000 0.491 29 K N -0.744 119.650 120.400 -0.010 0.000 2.163 29 K HA -0.349 3.971 4.320 -0.000 0.000 0.210 29 K C 1.856 178.449 176.600 -0.012 0.000 1.048 29 K CA 2.175 58.455 56.287 -0.012 0.000 0.928 29 K CB -0.350 32.140 32.500 -0.016 0.000 0.716 29 K HN 0.357 nan 8.250 nan 0.000 0.459 30 K N 2.086 122.479 120.400 -0.012 0.000 1.991 30 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 30 K C 2.274 178.869 176.600 -0.008 0.000 1.049 30 K CA 2.501 58.782 56.287 -0.011 0.000 0.932 30 K CB -0.866 31.629 32.500 -0.008 0.000 0.717 30 K HN 0.416 nan 8.250 nan 0.000 0.441 31 S N 0.378 116.074 115.700 -0.006 0.000 2.380 31 S HA -0.246 4.224 4.470 -0.000 0.000 0.229 31 S C 2.125 176.722 174.600 -0.005 0.000 1.043 31 S CA 1.699 59.897 58.200 -0.005 0.000 1.038 31 S CB -1.112 62.086 63.200 -0.004 0.000 0.872 31 S HN 0.463 nan 8.310 nan 0.000 0.456 32 A N 2.900 125.716 122.820 -0.006 0.000 1.859 32 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 32 A C 2.214 179.794 177.584 -0.006 0.000 1.242 32 A CA 2.027 54.060 52.037 -0.007 0.000 0.661 32 A CB -1.391 17.604 19.000 -0.008 0.000 0.842 32 A HN 0.602 nan 8.150 nan 0.000 0.455 33 I N -0.350 120.215 120.570 -0.008 0.000 2.178 33 I HA -0.473 3.697 4.170 -0.000 0.000 0.243 33 I C 2.503 178.617 176.117 -0.005 0.000 1.019 33 I CA 2.434 63.729 61.300 -0.007 0.000 1.294 33 I CB -0.640 37.355 38.000 -0.009 0.000 0.996 33 I HN 0.441 nan 8.210 nan 0.000 0.415 34 K N 0.410 120.807 120.400 -0.004 0.000 1.990 34 K HA -0.267 4.053 4.320 -0.000 0.000 0.225 34 K C 2.052 178.650 176.600 -0.003 0.000 1.053 34 K CA 2.901 59.186 56.287 -0.003 0.000 0.982 34 K CB -1.034 31.465 32.500 -0.002 0.000 0.734 34 K HN 0.562 nan 8.250 nan 0.000 0.448 35 T N 2.143 116.696 114.554 -0.003 0.000 2.531 35 T HA -0.251 4.099 4.350 -0.000 0.000 0.261 35 T C 1.926 176.625 174.700 -0.003 0.000 1.141 35 T CA 1.741 63.839 62.100 -0.003 0.000 1.176 35 T CB -0.807 68.059 68.868 -0.003 0.000 0.863 35 T HN 0.004 nan 8.240 nan 0.000 0.424 36 L N 1.689 122.909 121.223 -0.004 0.000 1.987 36 L HA -0.212 4.128 4.340 -0.000 0.000 0.230 36 L C 3.009 179.877 176.870 -0.003 0.000 1.089 36 L CA 2.472 57.310 54.840 -0.004 0.000 0.802 36 L CB -2.098 39.959 42.059 -0.004 0.000 0.905 36 L HN 0.430 nan 8.230 nan 0.000 0.441 37 S N -0.177 115.521 115.700 -0.003 0.000 2.412 37 S HA -0.321 4.149 4.470 -0.000 0.000 0.246 37 S C 1.844 176.443 174.600 -0.002 0.000 1.073 37 S CA 2.180 60.379 58.200 -0.002 0.000 1.186 37 S CB -0.394 62.805 63.200 -0.002 0.000 1.084 37 S HN 0.412 nan 8.310 nan 0.000 0.434 38 K N 0.932 121.331 120.400 -0.001 0.000 1.969 38 K HA -0.129 4.191 4.320 -0.000 0.000 0.216 38 K C 2.318 178.917 176.600 -0.001 0.000 1.048 38 K CA 1.384 57.671 56.287 -0.001 0.000 0.948 38 K CB -0.333 32.166 32.500 -0.001 0.000 0.726 38 K HN 0.210 nan 8.250 nan 0.000 0.442 39 K N 0.639 121.038 120.400 -0.002 0.000 2.127 39 K HA -0.291 4.029 4.320 -0.000 0.000 0.212 39 K C 2.129 178.729 176.600 -0.001 0.000 1.050 39 K CA 1.708 57.994 56.287 -0.002 0.000 0.929 39 K CB -0.244 32.255 32.500 -0.002 0.000 0.715 39 K HN 0.272 nan 8.250 nan 0.000 0.457 40 A N 1.452 124.271 122.820 -0.002 0.000 1.892 40 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 40 A C 2.104 179.688 177.584 -0.001 0.000 1.188 40 A CA 2.016 54.052 52.037 -0.001 0.000 0.631 40 A CB -0.804 18.195 19.000 -0.002 0.000 0.822 40 A HN 0.604 nan 8.150 nan 0.000 0.447 41 I N -3.337 117.232 120.570 -0.001 0.000 2.617 41 I HA -0.073 4.097 4.170 -0.000 0.000 0.256 41 I C 1.990 178.107 176.117 -0.001 0.000 1.167 41 I CA 1.798 63.098 61.300 -0.001 0.000 1.469 41 I CB -0.511 37.488 38.000 -0.000 0.000 1.098 41 I HN 0.254 nan 8.210 nan 0.000 0.436 42 Q N 1.683 121.483 119.800 -0.001 0.000 2.615 42 Q HA -0.017 4.323 4.340 -0.000 0.000 0.220 42 Q C 1.182 177.182 176.000 -0.001 0.000 0.981 42 Q CA 1.464 57.267 55.803 -0.001 0.000 0.939 42 Q CB -0.334 28.403 28.738 -0.001 0.000 0.982 42 Q HN 0.800 nan 8.270 nan 0.000 0.550 43 L N -3.350 117.872 121.223 -0.001 0.000 2.688 43 L HA 0.375 4.715 4.340 -0.000 0.000 0.216 43 L C 1.972 178.842 176.870 -0.001 0.000 1.036 43 L CA 0.473 55.312 54.840 -0.001 0.000 0.906 43 L CB -1.011 41.048 42.059 -0.001 0.000 1.501 43 L HN 0.031 nan 8.230 nan 0.000 0.489 44 A N 0.392 123.212 122.820 -0.001 0.000 1.903 44 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 44 A C 2.238 179.822 177.584 -0.000 0.000 1.191 44 A CA 2.345 54.382 52.037 -0.000 0.000 0.638 44 A CB -0.649 18.351 19.000 -0.000 0.000 0.823 44 A HN 0.472 nan 8.150 nan 0.000 0.451 45 Q N -0.356 119.444 119.800 -0.000 0.000 2.016 45 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 45 Q C 1.958 177.958 176.000 -0.000 0.000 0.978 45 Q CA 2.003 57.806 55.803 -0.000 0.000 0.833 45 Q CB -0.351 28.387 28.738 -0.000 0.000 0.895 45 Q HN 0.825 nan 8.270 nan 0.000 0.427 46 E N -0.708 119.491 120.200 -0.000 0.000 2.463 46 E HA -0.102 4.248 4.350 -0.000 0.000 0.201 46 E C 0.289 176.888 176.600 -0.000 0.000 1.045 46 E CA 0.617 57.017 56.400 -0.000 0.000 0.872 46 E CB -0.335 29.365 29.700 -0.000 0.000 0.797 46 E HN 0.619 nan 8.360 nan 0.000 0.538 47 G N 1.191 109.991 108.800 -0.000 0.000 2.212 47 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.255 47 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.255 47 G C 0.330 175.230 174.900 -0.000 0.000 1.062 47 G CA 0.487 45.587 45.100 -0.000 0.000 0.815 47 G HN 0.090 nan 8.290 nan 0.000 0.497 48 K N -0.505 119.895 120.400 -0.000 0.000 3.551 48 K HA 0.887 5.207 4.320 -0.000 0.000 0.224 48 K C 1.446 178.046 176.600 -0.000 0.000 1.133 48 K CA 0.669 56.956 56.287 -0.001 0.000 1.644 48 K CB -0.125 32.374 32.500 -0.001 0.000 2.278 48 K HN 1.225 nan 8.250 nan 0.000 0.616 49 A N -0.071 122.748 122.820 -0.001 0.000 3.438 49 A HA -0.092 4.228 4.320 -0.000 0.000 0.089 49 A C 1.454 179.038 177.584 -0.001 0.000 1.331 49 A CA 0.785 52.822 52.037 -0.001 0.000 1.443 49 A CB -0.880 18.119 19.000 -0.000 0.000 1.232 49 A HN 0.514 nan 8.150 nan 0.000 0.553 50 E N 1.236 121.436 120.200 -0.001 0.000 2.132 50 E HA -0.377 3.973 4.350 -0.000 0.000 0.218 50 E C 1.556 178.156 176.600 -0.001 0.000 1.058 50 E CA 2.389 58.789 56.400 -0.001 0.000 0.882 50 E CB -0.825 28.874 29.700 -0.001 0.000 0.774 50 E HN 0.819 nan 8.360 nan 0.000 0.467 51 E N 1.284 121.484 120.200 -0.001 0.000 2.046 51 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 51 E C 2.370 178.969 176.600 -0.001 0.000 0.982 51 E CA 0.773 57.172 56.400 -0.001 0.000 0.800 51 E CB -0.344 29.355 29.700 -0.001 0.000 0.756 51 E HN 0.353 nan 8.360 nan 0.000 0.449 52 A N 2.463 125.282 122.820 -0.001 0.000 1.881 52 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 52 A C 2.396 179.980 177.584 -0.001 0.000 1.215 52 A CA 1.991 54.027 52.037 -0.001 0.000 0.648 52 A CB -1.028 17.972 19.000 -0.001 0.000 0.832 52 A HN 0.283 nan 8.150 nan 0.000 0.455 53 L N -1.012 120.210 121.223 -0.001 0.000 2.027 53 L HA -0.184 4.155 4.340 -0.000 0.000 0.206 53 L C 2.623 179.492 176.870 -0.001 0.000 1.074 53 L CA 1.797 56.636 54.840 -0.001 0.000 0.745 53 L CB -0.552 41.507 42.059 -0.001 0.000 0.898 53 L HN 0.530 nan 8.230 nan 0.000 0.433 54 K N 0.567 120.966 120.400 -0.001 0.000 2.163 54 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 54 K C 2.025 178.623 176.600 -0.002 0.000 1.048 54 K CA 1.703 57.989 56.287 -0.002 0.000 0.928 54 K CB -0.016 32.483 32.500 -0.002 0.000 0.716 54 K HN 0.157 nan 8.250 nan 0.000 0.459 55 I N 1.218 121.787 120.570 -0.002 0.000 2.076 55 I HA -0.329 3.841 4.170 -0.000 0.000 0.237 55 I C 2.560 178.675 176.117 -0.003 0.000 1.059 55 I CA 1.598 62.897 61.300 -0.002 0.000 1.317 55 I CB -1.308 36.691 38.000 -0.002 0.000 1.037 55 I HN 0.427 nan 8.210 nan 0.000 0.398 56 M N -0.105 119.494 119.600 -0.002 0.000 2.327 56 M HA -0.306 4.174 4.480 -0.000 0.000 0.258 56 M C 2.244 178.542 176.300 -0.003 0.000 1.079 56 M CA 1.704 57.002 55.300 -0.002 0.000 1.056 56 M CB -0.007 32.592 32.600 -0.002 0.000 1.387 56 M HN 0.094 nan 8.290 nan 0.000 0.423 57 R N 0.540 121.039 120.500 -0.003 0.000 2.124 57 R HA -0.140 4.200 4.340 -0.000 0.000 0.215 57 R C 2.041 178.339 176.300 -0.004 0.000 1.145 57 R CA 2.113 58.211 56.100 -0.003 0.000 0.898 57 R CB -0.537 29.762 30.300 -0.003 0.000 0.790 57 R HN 0.157 nan 8.270 nan 0.000 0.458 58 K N 0.432 120.829 120.400 -0.004 0.000 2.077 58 K HA -0.179 4.141 4.320 -0.000 0.000 0.213 58 K C 1.756 178.353 176.600 -0.006 0.000 1.051 58 K CA 2.173 58.457 56.287 -0.005 0.000 0.929 58 K CB -0.805 31.692 32.500 -0.004 0.000 0.715 58 K HN 0.349 nan 8.250 nan 0.000 0.451 59 A N 0.793 123.610 122.820 -0.005 0.000 1.859 59 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 59 A C 2.225 179.806 177.584 -0.006 0.000 1.198 59 A CA 2.202 54.236 52.037 -0.005 0.000 0.629 59 A CB -0.963 18.035 19.000 -0.004 0.000 0.830 59 A HN 0.669 nan 8.150 nan 0.000 0.446 60 E N -0.475 119.722 120.200 -0.005 0.000 2.019 60 E HA -0.252 4.098 4.350 -0.000 0.000 0.208 60 E C 2.255 178.851 176.600 -0.007 0.000 1.030 60 E CA 1.791 58.188 56.400 -0.005 0.000 0.856 60 E CB -0.389 29.309 29.700 -0.004 0.000 0.781 60 E HN 0.511 nan 8.360 nan 0.000 0.471 61 S N 0.122 115.817 115.700 -0.007 0.000 2.380 61 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 61 S C 2.148 176.741 174.600 -0.012 0.000 1.050 61 S CA 1.773 59.968 58.200 -0.009 0.000 1.100 61 S CB -0.636 62.559 63.200 -0.007 0.000 0.984 61 S HN 0.425 nan 8.310 nan 0.000 0.434 62 L N 0.794 122.011 121.223 -0.011 0.000 2.103 62 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 62 L C 2.156 179.016 176.870 -0.017 0.000 1.080 62 L CA 1.594 56.426 54.840 -0.013 0.000 0.764 62 L CB -0.465 41.588 42.059 -0.011 0.000 0.890 62 L HN 0.463 nan 8.230 nan 0.000 0.435 63 I N -0.395 120.166 120.570 -0.016 0.000 2.104 63 I HA -0.349 3.821 4.170 -0.000 0.000 0.218 63 I C 1.962 178.063 176.117 -0.027 0.000 1.048 63 I CA 1.633 62.922 61.300 -0.019 0.000 1.344 63 I CB -0.668 37.324 38.000 -0.013 0.000 1.116 63 I HN 0.208 nan 8.210 nan 0.000 0.392 64 D N 0.910 121.296 120.400 -0.023 0.000 3.181 64 D HA -0.277 4.363 4.640 -0.000 0.000 0.190 64 D C 1.545 177.821 176.300 -0.039 0.000 1.155 64 D CA 1.686 55.670 54.000 -0.027 0.000 0.901 64 D CB -0.340 40.451 40.800 -0.016 0.000 0.891 64 D HN 0.286 nan 8.370 nan 0.000 0.498 65 K N -0.289 120.091 120.400 -0.033 0.000 2.699 65 K HA 0.176 4.496 4.320 -0.000 0.000 0.205 65 K C 0.943 177.511 176.600 -0.053 0.000 1.008 65 K CA 0.249 56.513 56.287 -0.037 0.000 1.100 65 K CB 0.157 32.641 32.500 -0.026 0.000 0.878 65 K HN 0.200 nan 8.250 nan 0.000 0.496 66 A N -0.226 122.552 122.820 -0.070 0.000 2.229 66 A HA 0.236 4.556 4.320 -0.000 0.000 0.211 66 A C 1.971 179.451 177.584 -0.172 0.000 1.193 66 A CA 0.451 52.433 52.037 -0.091 0.000 0.879 66 A CB 0.246 19.204 19.000 -0.069 0.000 0.911 66 A HN 0.265 nan 8.150 nan 0.000 0.492 67 A N 0.748 123.453 122.820 -0.192 0.000 1.970 67 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 67 A C 1.833 179.218 177.584 -0.332 0.000 1.170 67 A CA 1.252 53.076 52.037 -0.355 0.000 0.645 67 A CB -0.350 18.549 19.000 -0.169 0.000 0.816 67 A HN 0.409 nan 8.150 nan 0.000 0.447 68 K N -0.184 120.126 120.400 -0.150 0.000 2.519 68 K HA -0.022 4.298 4.320 -0.000 0.000 0.196 68 K C 1.044 177.600 176.600 -0.074 0.000 1.041 68 K CA 0.595 56.836 56.287 -0.077 0.000 0.954 68 K CB -0.125 32.350 32.500 -0.043 0.000 0.774 68 K HN 0.476 nan 8.250 nan 0.000 0.480 69 G N -0.363 108.358 108.800 -0.133 0.000 3.175 69 G HA2 0.165 4.125 3.960 -0.000 0.000 0.255 69 G HA3 0.165 4.125 3.960 -0.000 0.000 0.255 69 G C -0.338 174.506 174.900 -0.093 0.000 1.352 69 G CA -0.586 44.468 45.100 -0.077 0.000 1.037 69 G HN -0.050 nan 8.290 nan 0.000 0.556 70 S N 0.292 115.988 115.700 -0.006 0.000 2.602 70 S HA 0.212 4.682 4.470 -0.000 0.000 0.246 70 S C 1.075 175.695 174.600 0.033 0.000 1.009 70 S CA -0.145 58.098 58.200 0.072 0.000 1.052 70 S CB -0.251 62.994 63.200 0.076 0.000 0.778 70 S HN 0.656 nan 8.310 nan 0.000 0.455 71 T N 1.216 115.740 114.554 -0.050 0.000 4.510 71 T HA 0.340 4.690 4.350 -0.000 0.000 0.300 71 T C 0.568 175.244 174.700 -0.039 0.000 1.079 71 T CA -0.681 61.395 62.100 -0.041 0.000 1.123 71 T CB -0.253 68.579 68.868 -0.060 0.000 2.102 71 T HN 0.141 nan 8.240 nan 0.000 0.438 72 L N 2.451 123.643 121.223 -0.052 0.000 2.565 72 L HA 0.157 4.497 4.340 -0.000 0.000 0.275 72 L C 0.551 177.393 176.870 -0.048 0.000 1.137 72 L CA -0.062 54.764 54.840 -0.024 0.000 0.915 72 L CB -0.450 41.594 42.059 -0.025 0.000 1.232 72 L HN 0.502 nan 8.230 nan 0.000 0.473 73 H N 5.623 124.694 119.070 0.002 0.000 2.496 73 H HA 0.239 4.795 4.556 0.000 0.000 0.342 73 H C 0.315 175.644 175.328 0.001 0.000 1.170 73 H CA -0.504 55.545 56.048 0.002 0.000 1.274 73 H CB 1.560 31.323 29.762 0.002 0.000 1.538 73 H HN 0.554 nan 8.280 nan 0.000 0.542 74 K N 1.424 121.977 120.400 0.255 0.000 1.895 74 K HA -0.401 3.919 4.320 -0.000 0.000 0.109 74 K C 0.885 177.526 176.600 0.068 0.000 1.156 74 K CA 1.816 58.180 56.287 0.127 0.000 0.435 74 K CB -1.289 31.261 32.500 0.083 0.000 0.569 74 K HN 0.659 nan 8.250 nan 0.000 0.960 75 N N 2.255 120.985 118.700 0.049 0.000 2.322 75 N HA -0.151 4.589 4.740 -0.000 0.000 0.189 75 N C 1.911 177.438 175.510 0.029 0.000 1.012 75 N CA 1.844 54.913 53.050 0.031 0.000 0.880 75 N CB -0.577 37.924 38.487 0.024 0.000 0.967 75 N HN 0.607 nan 8.380 nan 0.000 0.439 76 A N 1.506 124.350 122.820 0.039 0.000 1.892 76 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 76 A C 2.514 180.107 177.584 0.016 0.000 1.188 76 A CA 2.220 54.273 52.037 0.028 0.000 0.631 76 A CB -0.959 18.062 19.000 0.034 0.000 0.822 76 A HN 0.359 nan 8.150 nan 0.000 0.447 77 A N -0.198 122.631 122.820 0.016 0.000 1.859 77 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 77 A C 2.553 180.142 177.584 0.008 0.000 1.198 77 A CA 2.846 54.886 52.037 0.007 0.000 0.629 77 A CB -1.421 17.583 19.000 0.008 0.000 0.830 77 A HN 1.277 nan 8.150 nan 0.000 0.446 78 A N -0.694 122.134 122.820 0.013 0.000 1.862 78 A HA -0.271 4.049 4.320 -0.000 0.000 0.214 78 A C 2.143 179.732 177.584 0.008 0.000 1.228 78 A CA 2.367 54.410 52.037 0.010 0.000 0.665 78 A CB -1.011 17.997 19.000 0.012 0.000 0.845 78 A HN 0.545 nan 8.150 nan 0.000 0.459 79 R N -1.164 119.342 120.500 0.010 0.000 2.224 79 R HA -0.285 4.055 4.340 -0.000 0.000 0.255 79 R C 2.445 178.748 176.300 0.005 0.000 1.130 79 R CA 2.455 58.560 56.100 0.008 0.000 0.957 79 R CB -0.312 29.994 30.300 0.009 0.000 0.907 79 R HN 0.550 nan 8.270 nan 0.000 0.446 80 R N 0.303 120.806 120.500 0.005 0.000 2.081 80 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 80 R C 2.155 178.456 176.300 0.001 0.000 1.131 80 R CA 1.647 57.748 56.100 0.002 0.000 0.960 80 R CB -0.350 29.950 30.300 0.000 0.000 0.856 80 R HN 0.412 nan 8.270 nan 0.000 0.436 81 K N 0.796 121.197 120.400 0.002 0.000 2.067 81 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 81 K C 2.027 178.628 176.600 0.002 0.000 1.048 81 K CA 1.298 57.586 56.287 0.001 0.000 0.954 81 K CB -0.107 32.394 32.500 0.001 0.000 0.737 81 K HN 0.160 nan 8.250 nan 0.000 0.444 82 S N 0.936 116.638 115.700 0.003 0.000 2.584 82 S HA -0.054 4.416 4.470 -0.000 0.000 0.240 82 S C 1.639 176.241 174.600 0.003 0.000 0.975 82 S CA 0.824 59.026 58.200 0.003 0.000 0.949 82 S CB -0.084 63.118 63.200 0.005 0.000 0.761 82 S HN 0.226 nan 8.310 nan 0.000 0.536 83 R N -1.200 119.302 120.500 0.003 0.000 2.507 83 R HA 0.371 4.711 4.340 -0.000 0.000 0.230 83 R C 1.791 178.092 176.300 0.001 0.000 0.897 83 R CA -0.160 55.941 56.100 0.002 0.000 1.006 83 R CB -0.111 30.190 30.300 0.003 0.000 1.341 83 R HN 0.239 nan 8.270 nan 0.000 0.604 84 L N 1.979 123.202 121.223 0.001 0.000 1.961 84 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 84 L C 2.082 178.952 176.870 0.000 0.000 1.072 84 L CA 2.210 57.051 54.840 0.000 0.000 0.749 84 L CB -0.643 41.416 42.059 -0.000 0.000 0.889 84 L HN 0.222 nan 8.230 nan 0.000 0.432 85 M N -1.470 118.130 119.600 0.000 0.000 2.319 85 M HA -0.107 4.373 4.480 -0.000 0.000 0.265 85 M C 2.229 178.529 176.300 0.001 0.000 1.068 85 M CA 1.368 56.669 55.300 0.000 0.000 1.118 85 M CB -0.836 31.764 32.600 0.000 0.000 1.395 85 M HN 0.127 nan 8.290 nan 0.000 0.435 86 R N 1.402 121.903 120.500 0.001 0.000 2.105 86 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 86 R C 2.035 178.335 176.300 0.001 0.000 1.135 86 R CA 2.018 58.119 56.100 0.001 0.000 0.967 86 R CB -0.078 30.223 30.300 0.002 0.000 0.861 86 R HN 0.346 nan 8.270 nan 0.000 0.442 87 K N -0.265 120.135 120.400 0.001 0.000 2.128 87 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 87 K C 1.855 178.455 176.600 0.000 0.000 1.050 87 K CA 1.022 57.309 56.287 0.001 0.000 0.966 87 K CB 0.060 32.561 32.500 0.001 0.000 0.759 87 K HN 0.036 nan 8.250 nan 0.000 0.454 88 V N 1.559 121.473 119.914 0.000 0.000 2.255 88 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 88 V C 2.492 178.586 176.094 0.000 0.000 1.051 88 V CA 2.285 64.585 62.300 0.000 0.000 1.018 88 V CB -0.625 31.198 31.823 -0.000 0.000 0.641 88 V HN 0.401 nan 8.190 nan 0.000 0.445 89 R N 0.328 120.829 120.500 0.000 0.000 2.139 89 R HA -0.206 4.134 4.340 -0.000 0.000 0.243 89 R C 1.468 177.768 176.300 0.000 0.000 1.145 89 R CA 1.649 57.749 56.100 0.000 0.000 0.976 89 R CB -0.123 30.178 30.300 0.000 0.000 0.866 89 R HN 0.622 nan 8.270 nan 0.000 0.449 90 Q N 0.081 119.882 119.800 0.000 0.000 2.526 90 Q HA 0.185 4.525 4.340 -0.000 0.000 0.353 90 Q C 0.367 176.367 176.000 0.000 0.000 0.977 90 Q CA -0.160 55.643 55.803 0.000 0.000 1.027 90 Q CB 0.764 29.502 28.738 0.001 0.000 1.272 90 Q HN 0.377 nan 8.270 nan 0.000 0.420 91 L N -1.737 119.486 121.223 0.000 0.000 2.627 91 L HA 0.110 4.450 4.340 -0.000 0.000 0.253 91 L C 0.979 177.849 176.870 0.000 0.000 1.042 91 L CA 0.059 54.899 54.840 0.000 0.000 1.110 91 L CB 0.422 42.481 42.059 0.000 0.000 2.151 91 L HN 0.218 nan 8.230 nan 0.000 0.539 92 L N 2.070 123.293 121.223 0.000 0.000 2.653 92 L HA 0.069 4.409 4.340 -0.000 0.000 0.232 92 L C 1.567 178.438 176.870 0.000 0.000 1.169 92 L CA 0.113 54.953 54.840 -0.000 0.000 0.951 92 L CB -0.030 42.029 42.059 -0.000 0.000 1.181 92 L HN 0.325 nan 8.230 nan 0.000 0.460 93 E N 0.505 120.706 120.200 0.000 0.000 2.463 93 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 93 E C 0.574 177.174 176.600 0.000 0.000 1.041 93 E CA -0.049 56.351 56.400 0.000 0.000 0.879 93 E CB 0.393 30.093 29.700 0.000 0.000 0.997 93 E HN 0.186 nan 8.360 nan 0.000 0.478 94 A N 1.434 124.254 122.820 0.000 0.000 3.157 94 A HA 0.604 4.924 4.320 -0.000 0.000 0.276 94 A C 0.557 178.141 177.584 0.000 0.000 1.524 94 A CA 0.074 52.111 52.037 0.000 0.000 1.236 94 A CB -0.865 18.135 19.000 0.000 0.000 1.173 94 A HN 0.616 nan 8.150 nan 0.000 0.595 95 A N 0.185 123.005 122.820 0.000 0.000 1.786 95 A HA 0.238 4.558 4.320 -0.000 0.000 0.237 95 A C 1.065 178.649 177.584 -0.000 0.000 1.309 95 A CA 1.185 53.222 52.037 0.000 0.000 0.713 95 A CB -1.201 17.799 19.000 0.000 0.000 1.194 95 A HN 2.493 nan 8.150 nan 0.000 0.252 96 G N 0.179 108.979 108.800 -0.000 0.000 4.571 96 G HA2 0.627 4.587 3.960 -0.000 0.000 0.226 96 G HA3 0.627 4.587 3.960 -0.000 0.000 0.226 96 G C 0.442 175.342 174.900 -0.000 0.000 1.529 96 G CA 1.070 46.170 45.100 -0.000 0.000 1.161 96 G HN 2.510 nan 8.290 nan 0.000 0.572 97 A N 0.600 123.420 122.820 -0.000 0.000 2.534 97 A HA 0.230 4.550 4.320 -0.000 0.000 0.264 97 A C -1.291 176.293 177.584 -0.000 0.000 0.960 97 A CA 0.639 52.676 52.037 -0.000 0.000 1.000 97 A CB -0.010 18.990 19.000 -0.000 0.000 0.798 97 A HN 0.167 nan 8.150 nan 0.000 0.413 98 P HA 0.097 nan 4.420 nan 0.000 0.235 98 P C 0.937 178.237 177.300 -0.000 0.000 1.720 98 P CA -0.097 63.003 63.100 -0.000 0.000 1.003 98 P CB -0.163 31.537 31.700 -0.000 0.000 1.968 99 L N -0.757 120.465 121.223 -0.000 0.000 2.230 99 L HA -0.220 4.120 4.340 -0.000 0.000 0.217 99 L C 0.904 177.774 176.870 -0.000 0.000 1.090 99 L CA 1.303 56.143 54.840 -0.000 0.000 0.771 99 L CB -0.665 41.394 42.059 -0.000 0.000 0.892 99 L HN 0.214 nan 8.230 nan 0.000 0.438 100 I N -1.408 119.162 120.570 -0.000 0.000 2.577 100 I HA 0.223 4.393 4.170 -0.000 0.000 0.305 100 I C 1.461 177.578 176.117 -0.000 0.000 0.986 100 I CA 0.045 61.345 61.300 -0.000 0.000 1.189 100 I CB 1.110 39.110 38.000 -0.001 0.000 1.355 100 I HN -0.199 nan 8.210 nan 0.000 0.476 101 G N 2.265 111.065 108.800 -0.000 0.000 2.464 101 G HA2 0.179 4.139 3.960 -0.000 0.000 0.217 101 G HA3 0.179 4.139 3.960 -0.000 0.000 0.217 101 G C 1.298 176.198 174.900 -0.000 0.000 1.138 101 G CA 0.596 45.696 45.100 -0.000 0.000 0.793 101 G HN 1.053 nan 8.290 nan 0.000 0.539 102 G N 0.399 109.199 108.800 -0.001 0.000 3.089 102 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.369 102 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.369 102 G C 1.360 176.260 174.900 -0.001 0.000 1.391 102 G CA 1.605 46.705 45.100 -0.001 0.000 1.324 102 G HN 1.538 nan 8.290 nan 0.000 0.748 103 G N -1.094 107.706 108.800 -0.001 0.000 3.430 103 G HA2 0.493 4.453 3.960 -0.000 0.000 0.222 103 G HA3 0.493 4.453 3.960 -0.000 0.000 0.222 103 G C 0.223 175.122 174.900 -0.000 0.000 1.102 103 G CA 0.688 45.788 45.100 -0.001 0.000 0.927 103 G HN 0.867 nan 8.290 nan 0.000 0.597 104 L N 2.368 123.591 121.223 -0.000 0.000 2.344 104 L HA 0.690 5.030 4.340 -0.000 0.000 0.272 104 L C 0.187 177.057 176.870 0.000 0.000 1.035 104 L CA -0.856 53.984 54.840 0.000 0.000 0.807 104 L CB 2.026 44.085 42.059 0.000 0.000 1.237 104 L HN 0.090 nan 8.230 nan 0.000 0.442 105 S N 3.414 119.114 115.700 0.000 0.000 2.411 105 S HA 0.643 5.113 4.470 -0.000 0.000 0.294 105 S C 0.129 174.729 174.600 0.000 0.000 1.115 105 S CA -0.652 57.549 58.200 0.000 0.000 1.071 105 S CB 1.178 64.378 63.200 0.001 0.000 0.967 105 S HN 0.818 nan 8.310 nan 0.000 0.488 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486