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 2dyr_1_V DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.698 174.700 -0.003 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.003 0.000 0.000 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.000 3 A N 1.790 124.608 122.820 -0.003 0.000 2.310 3 A HA 0.830 5.150 4.320 0.000 0.000 0.260 3 A C -0.340 177.242 177.584 -0.004 0.000 1.112 3 A CA -0.405 51.630 52.037 -0.003 0.000 0.804 3 A CB 0.108 19.107 19.000 -0.003 0.000 1.081 3 A HN 0.745 nan 8.150 nan 0.000 0.499 4 L N 0.047 121.268 121.223 -0.004 0.000 2.334 4 L HA 0.615 4.955 4.340 0.000 0.000 0.276 4 L C 0.528 177.395 176.870 -0.005 0.000 1.014 4 L CA -0.684 54.153 54.840 -0.005 0.000 0.815 4 L CB 1.780 43.836 42.059 -0.005 0.000 1.268 4 L HN 0.792 nan 8.230 nan 0.000 0.428 5 A N 2.280 125.096 122.820 -0.006 0.000 2.316 5 A HA 0.277 4.597 4.320 0.000 0.000 0.284 5 A C -0.057 177.523 177.584 -0.007 0.000 1.115 5 A CA -0.478 51.556 52.037 -0.006 0.000 0.812 5 A CB 0.462 19.458 19.000 -0.007 0.000 1.064 5 A HN 0.746 nan 8.150 nan 0.000 0.489 6 K N 3.146 123.542 120.400 -0.006 0.000 2.361 6 K HA 0.154 4.474 4.320 0.000 0.000 0.283 6 K C -1.795 174.800 176.600 -0.008 0.000 1.078 6 K CA -0.843 55.440 56.287 -0.006 0.000 1.041 6 K CB 0.050 32.546 32.500 -0.006 0.000 0.932 6 K HN 0.609 nan 8.250 nan 0.000 0.462 7 P HA 0.057 nan 4.420 nan 0.000 0.278 7 P C -0.914 176.380 177.300 -0.010 0.000 1.266 7 P CA -0.597 62.497 63.100 -0.011 0.000 0.807 7 P CB 0.773 32.466 31.700 -0.011 0.000 1.094 8 Q N 0.781 120.573 119.800 -0.013 0.000 2.289 8 Q HA 0.125 4.465 4.340 0.000 0.000 0.273 8 Q C 0.437 176.432 176.000 -0.009 0.000 1.029 8 Q CA 0.651 56.447 55.803 -0.011 0.000 0.896 8 Q CB 0.964 29.693 28.738 -0.015 0.000 1.182 8 Q HN 0.479 nan 8.270 nan 0.000 0.385 9 M N 2.225 121.821 119.600 -0.007 0.000 2.304 9 M HA 0.194 4.674 4.480 0.000 0.000 0.281 9 M C 0.124 176.422 176.300 -0.003 0.000 1.014 9 M CA 0.259 55.556 55.300 -0.005 0.000 1.054 9 M CB 0.895 33.492 32.600 -0.004 0.000 1.551 9 M HN 0.232 nan 8.290 nan 0.000 0.548 10 R N 0.188 120.687 120.500 -0.002 0.000 2.664 10 R HA 0.549 4.889 4.340 0.000 0.000 0.286 10 R C 0.613 176.915 176.300 0.002 0.000 0.967 10 R CA -0.130 55.970 56.100 -0.000 0.000 0.933 10 R CB 1.359 31.659 30.300 -0.000 0.000 1.146 10 R HN 0.278 nan 8.270 nan 0.000 0.468 11 G N 1.942 110.745 108.800 0.005 0.000 2.305 11 G HA2 -0.265 3.695 3.960 0.000 0.000 0.287 11 G HA3 -0.265 3.695 3.960 0.000 0.000 0.287 11 G C 0.568 175.475 174.900 0.012 0.000 1.036 11 G CA 0.318 45.423 45.100 0.009 0.000 0.887 11 G HN 0.562 nan 8.290 nan 0.000 0.505 12 L N -1.408 119.821 121.223 0.010 0.000 2.141 12 L HA 0.011 4.351 4.340 0.000 0.000 0.209 12 L C 2.799 179.683 176.870 0.024 0.000 1.094 12 L CA 1.283 56.130 54.840 0.011 0.000 0.763 12 L CB -0.408 41.654 42.059 0.005 0.000 0.908 12 L HN 0.407 nan 8.230 nan 0.000 0.437 13 L N 0.261 121.497 121.223 0.022 0.000 2.044 13 L HA -0.073 4.267 4.340 0.000 0.000 0.205 13 L C 2.666 179.561 176.870 0.042 0.000 1.075 13 L CA 1.901 56.758 54.840 0.029 0.000 0.747 13 L CB -0.585 41.485 42.059 0.018 0.000 0.903 13 L HN 0.117 nan 8.230 nan 0.000 0.435 14 A N -0.382 122.459 122.820 0.035 0.000 1.933 14 A HA -0.244 4.076 4.320 0.000 0.000 0.218 14 A C 2.535 180.154 177.584 0.058 0.000 1.175 14 A CA 1.785 53.846 52.037 0.040 0.000 0.628 14 A CB -0.688 18.328 19.000 0.027 0.000 0.814 14 A HN 0.511 nan 8.150 nan 0.000 0.444 15 R N -0.397 120.135 120.500 0.053 0.000 2.081 15 R HA -0.152 4.188 4.340 0.000 0.000 0.235 15 R C 2.440 178.810 176.300 0.117 0.000 1.131 15 R CA 1.669 57.807 56.100 0.063 0.000 0.960 15 R CB -0.301 30.016 30.300 0.029 0.000 0.856 15 R HN 0.567 nan 8.270 nan 0.000 0.436 16 R N 0.401 120.977 120.500 0.127 0.000 2.081 16 R HA -0.157 4.183 4.340 0.000 0.000 0.235 16 R C 2.350 178.844 176.300 0.323 0.000 1.131 16 R CA 1.548 57.790 56.100 0.236 0.000 0.960 16 R CB -0.391 30.009 30.300 0.167 0.000 0.856 16 R HN 0.276 nan 8.270 nan 0.000 0.436 17 L N 1.216 122.549 121.223 0.183 0.000 1.994 17 L HA -0.143 4.197 4.340 0.000 0.000 0.208 17 L C 2.407 179.369 176.870 0.153 0.000 1.071 17 L CA 1.796 56.725 54.840 0.150 0.000 0.745 17 L CB -0.511 41.596 42.059 0.080 0.000 0.892 17 L HN 0.115 nan 8.230 nan 0.000 0.431 18 R N -1.455 119.121 120.500 0.127 0.000 2.083 18 R HA -0.242 4.098 4.340 0.000 0.000 0.237 18 R C 2.360 178.727 176.300 0.111 0.000 1.137 18 R CA 2.191 58.349 56.100 0.096 0.000 0.951 18 R CB -0.683 29.665 30.300 0.079 0.000 0.851 18 R HN 0.477 nan 8.270 nan 0.000 0.434 19 F N 0.373 120.325 119.950 0.003 0.000 2.134 19 F HA -0.243 4.284 4.527 0.000 0.000 0.299 19 F C 1.896 177.620 175.800 -0.126 0.000 1.097 19 F CA 1.912 59.864 58.000 -0.079 0.000 1.264 19 F CB -0.072 38.847 39.000 -0.134 0.000 1.001 19 F HN 0.136 nan 8.300 nan 0.000 0.479 20 H N -0.730 118.329 119.070 -0.019 0.000 2.470 20 H HA -0.028 4.528 4.556 0.000 0.000 0.289 20 H C 2.179 177.453 175.328 -0.090 0.000 1.033 20 H CA 1.131 57.114 56.048 -0.108 0.000 1.331 20 H CB 0.042 29.821 29.762 0.028 0.000 1.414 20 H HN 0.197 nan 8.280 nan 0.000 0.545 21 I N -0.067 120.537 120.570 0.058 0.000 2.286 21 I HA -0.184 3.986 4.170 0.000 0.000 0.245 21 I C 2.121 178.245 176.117 0.011 0.000 1.104 21 I CA 0.871 62.194 61.300 0.038 0.000 1.397 21 I CB -0.669 37.350 38.000 0.031 0.000 1.072 21 I HN 0.146 nan 8.210 nan 0.000 0.417 22 V N 1.120 121.001 119.914 -0.055 0.000 2.343 22 V HA -0.184 3.936 4.120 0.000 0.000 0.247 22 V C 2.634 178.700 176.094 -0.046 0.000 1.051 22 V CA 1.982 64.246 62.300 -0.060 0.000 1.036 22 V CB -1.300 30.457 31.823 -0.110 0.000 0.654 22 V HN 0.498 nan 8.190 nan 0.000 0.451 23 G N -0.527 108.143 108.800 -0.215 0.000 2.422 23 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 23 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 23 G C 1.753 176.620 174.900 -0.056 0.000 1.146 23 G CA 0.967 45.941 45.100 -0.211 0.000 0.769 23 G HN 0.602 nan 8.290 nan 0.000 0.547 24 A N 0.369 123.187 122.820 -0.005 0.000 1.933 24 A HA 0.068 4.388 4.320 0.000 0.000 0.218 24 A C 2.137 179.759 177.584 0.063 0.000 1.175 24 A CA 1.517 53.570 52.037 0.027 0.000 0.628 24 A CB -0.502 18.523 19.000 0.042 0.000 0.814 24 A HN 0.436 nan 8.150 nan 0.000 0.444 25 F N 0.096 120.020 119.950 -0.044 0.000 2.146 25 F HA -0.171 4.356 4.527 0.000 0.000 0.298 25 F C 2.181 177.971 175.800 -0.016 0.000 1.096 25 F CA 1.826 59.811 58.000 -0.024 0.000 1.275 25 F CB -0.158 38.825 39.000 -0.028 0.000 1.008 25 F HN 0.084 nan 8.300 nan 0.000 0.480 26 M N 0.026 119.659 119.600 0.055 0.000 2.086 26 M HA -0.155 4.325 4.480 0.000 0.000 0.261 26 M C 2.267 178.506 176.300 -0.101 0.000 1.067 26 M CA 1.245 56.519 55.300 -0.044 0.000 1.116 26 M CB -1.559 31.050 32.600 0.015 0.000 1.348 26 M HN 0.081 nan 8.290 nan 0.000 0.407 27 V N -0.251 119.626 119.914 -0.062 0.000 2.515 27 V HA -0.204 3.916 4.120 0.000 0.000 0.250 27 V C 2.448 178.529 176.094 -0.021 0.000 1.058 27 V CA 1.609 63.886 62.300 -0.038 0.000 1.064 27 V CB -0.781 31.020 31.823 -0.037 0.000 0.675 27 V HN 0.434 nan 8.190 nan 0.000 0.461 28 S N -0.044 115.605 115.700 -0.084 0.000 2.368 28 S HA -0.115 4.355 4.470 0.000 0.000 0.224 28 S C 1.872 176.442 174.600 -0.051 0.000 1.029 28 S CA 1.163 59.331 58.200 -0.053 0.000 0.988 28 S CB -0.301 62.821 63.200 -0.131 0.000 0.838 28 S HN 0.350 nan 8.310 nan 0.000 0.462 29 L N 1.724 122.808 121.223 -0.232 0.000 2.017 29 L HA -0.010 4.330 4.340 0.000 0.000 0.208 29 L C 2.541 179.378 176.870 -0.055 0.000 1.073 29 L CA 1.838 56.553 54.840 -0.207 0.000 0.745 29 L CB -1.484 40.381 42.059 -0.323 0.000 0.894 29 L HN 0.392 nan 8.230 nan 0.000 0.432 30 G N -1.951 106.837 108.800 -0.021 0.000 2.432 30 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 30 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 30 G C 1.671 176.643 174.900 0.120 0.000 1.135 30 G CA 0.741 45.862 45.100 0.034 0.000 0.767 30 G HN 0.410 nan 8.290 nan 0.000 0.550 31 F N 1.998 121.955 119.950 0.011 0.000 2.206 31 F HA 0.213 4.740 4.527 0.000 0.000 0.298 31 F C 2.765 178.678 175.800 0.189 0.000 1.090 31 F CA 1.202 59.257 58.000 0.092 0.000 1.323 31 F CB 0.026 39.040 39.000 0.024 0.000 1.028 31 F HN 0.214 nan 8.300 nan 0.000 0.492 32 A N -0.308 122.528 122.820 0.027 0.000 1.877 32 A HA -0.191 4.129 4.320 0.000 0.000 0.216 32 A C 2.176 179.748 177.584 -0.020 0.000 1.186 32 A CA 2.344 54.354 52.037 -0.045 0.000 0.620 32 A CB -1.475 17.523 19.000 -0.004 0.000 0.822 32 A HN 0.411 nan 8.150 nan 0.000 0.443 33 T N -1.004 113.558 114.554 0.013 0.000 2.746 33 T HA -0.125 4.225 4.350 0.000 0.000 0.267 33 T C 1.569 176.308 174.700 0.064 0.000 1.039 33 T CA 1.649 63.765 62.100 0.026 0.000 1.142 33 T CB -0.377 68.496 68.868 0.008 0.000 0.866 33 T HN 0.521 nan 8.240 nan 0.000 0.444 34 F N 0.452 120.355 119.950 -0.079 0.000 2.084 34 F HA -0.078 4.449 4.527 0.000 0.000 0.296 34 F C 2.127 177.917 175.800 -0.016 0.000 1.111 34 F CA 1.027 59.005 58.000 -0.036 0.000 1.224 34 F CB -0.569 38.401 39.000 -0.049 0.000 0.991 34 F HN 0.172 nan 8.300 nan 0.000 0.471 35 Y N 1.457 121.586 120.300 -0.285 0.000 2.181 35 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 35 Y C 1.726 177.469 175.900 -0.260 0.000 1.146 35 Y CA 1.809 59.668 58.100 -0.401 0.000 1.164 35 Y CB -0.375 37.772 38.460 -0.520 0.000 0.982 35 Y HN -0.053 nan 8.280 nan 0.000 0.515 36 K N -0.434 119.991 120.400 0.041 0.000 2.878 36 K HA -0.019 4.301 4.320 0.000 0.000 0.242 36 K C -0.072 176.544 176.600 0.026 0.000 0.985 36 K CA 0.455 56.763 56.287 0.034 0.000 1.168 36 K CB -0.383 32.153 32.500 0.061 0.000 0.993 36 K HN 0.441 nan 8.250 nan 0.000 0.476 37 F N -1.897 117.891 119.950 -0.270 0.000 1.992 37 F HA 0.193 4.720 4.527 0.000 0.000 0.291 37 F C 1.366 176.950 175.800 -0.360 0.000 0.983 37 F CA 0.095 57.940 58.000 -0.259 0.000 1.181 37 F CB -0.048 38.822 39.000 -0.217 0.000 1.419 37 F HN -0.105 nan 8.300 nan 0.000 0.616 38 A N 0.085 122.527 122.820 -0.630 0.000 2.169 38 A HA 0.365 4.685 4.320 0.000 0.000 0.212 38 A C 1.215 178.421 177.584 -0.630 0.000 1.153 38 A CA 1.769 53.349 52.037 -0.762 0.000 0.756 38 A CB -0.418 18.004 19.000 -0.963 0.000 0.813 38 A HN 0.283 nan 8.150 nan 0.000 0.471 39 V N -2.342 117.180 119.914 -0.654 0.000 3.279 39 V HA 0.182 4.301 4.120 0.000 0.000 0.213 39 V C 2.571 178.427 176.094 -0.396 0.000 1.335 39 V CA 0.649 62.587 62.300 -0.603 0.000 1.317 39 V CB -0.811 30.366 31.823 -1.077 0.000 1.209 39 V HN 0.357 nan 8.190 nan 0.000 0.525 40 A N 0.209 122.824 122.820 -0.342 0.000 1.835 40 A HA -0.177 4.143 4.320 0.000 0.000 0.215 40 A C 2.045 179.553 177.584 -0.126 0.000 1.199 40 A CA 1.970 53.923 52.037 -0.141 0.000 0.615 40 A CB -0.564 18.420 19.000 -0.027 0.000 0.838 40 A HN 0.472 nan 8.150 nan 0.000 0.444 41 E N -0.203 119.913 120.200 -0.140 0.000 2.077 41 E HA -0.192 4.158 4.350 0.000 0.000 0.193 41 E C 2.007 178.512 176.600 -0.159 0.000 0.989 41 E CA 1.275 57.603 56.400 -0.119 0.000 0.800 41 E CB -0.350 29.291 29.700 -0.099 0.000 0.746 41 E HN 0.647 nan 8.360 nan 0.000 0.452 42 K N 0.744 120.986 120.400 -0.264 0.000 2.044 42 K HA -0.223 4.097 4.320 0.000 0.000 0.210 42 K C 2.261 178.788 176.600 -0.121 0.000 1.049 42 K CA 1.590 57.726 56.287 -0.251 0.000 0.927 42 K CB -0.026 32.272 32.500 -0.337 0.000 0.713 42 K HN -0.122 nan 8.250 nan 0.000 0.443 43 R N 1.079 121.525 120.500 -0.090 0.000 2.073 43 R HA -0.088 4.252 4.340 0.000 0.000 0.234 43 R C 2.057 178.422 176.300 0.109 0.000 1.134 43 R CA 1.817 57.934 56.100 0.027 0.000 0.952 43 R CB 0.012 30.302 30.300 -0.018 0.000 0.850 43 R HN 0.122 nan 8.270 nan 0.000 0.433 44 K N 0.080 120.495 120.400 0.026 0.000 2.057 44 K HA -0.170 4.150 4.320 0.000 0.000 0.207 44 K C 2.098 178.750 176.600 0.086 0.000 1.049 44 K CA 1.674 57.990 56.287 0.049 0.000 0.931 44 K CB -0.135 32.369 32.500 0.007 0.000 0.714 44 K HN 0.106 nan 8.250 nan 0.000 0.440 45 K N 0.727 121.147 120.400 0.034 0.000 2.097 45 K HA -0.094 4.226 4.320 0.000 0.000 0.205 45 K C 2.130 178.755 176.600 0.043 0.000 1.050 45 K CA 1.079 57.382 56.287 0.026 0.000 0.938 45 K CB -0.053 32.432 32.500 -0.026 0.000 0.718 45 K HN 0.132 nan 8.250 nan 0.000 0.442 46 A N 0.304 123.145 122.820 0.034 0.000 1.902 46 A HA -0.175 4.145 4.320 0.000 0.000 0.217 46 A C 1.887 179.445 177.584 -0.042 0.000 1.181 46 A CA 1.340 53.362 52.037 -0.025 0.000 0.623 46 A CB -0.786 18.168 19.000 -0.077 0.000 0.818 46 A HN 0.397 nan 8.150 nan 0.000 0.443 47 Y N -0.357 119.957 120.300 0.022 0.000 2.220 47 Y HA 0.032 4.582 4.550 0.000 0.000 0.291 47 Y C 2.911 178.938 175.900 0.212 0.000 1.129 47 Y CA 0.832 58.994 58.100 0.102 0.000 1.161 47 Y CB -0.472 38.048 38.460 0.100 0.000 0.997 47 Y HN 0.320 nan 8.280 nan 0.000 0.522 48 A N 0.017 123.002 122.820 0.274 0.000 1.902 48 A HA -0.185 4.135 4.320 0.000 0.000 0.217 48 A C 1.835 179.519 177.584 0.165 0.000 1.181 48 A CA 2.071 54.232 52.037 0.208 0.000 0.623 48 A CB -0.664 18.413 19.000 0.128 0.000 0.818 48 A HN 0.334 nan 8.150 nan 0.000 0.443 49 D N -1.228 119.238 120.400 0.110 0.000 2.117 49 D HA -0.103 4.537 4.640 0.000 0.000 0.198 49 D C 1.622 177.951 176.300 0.048 0.000 0.982 49 D CA 1.085 55.121 54.000 0.060 0.000 0.828 49 D CB -0.424 40.390 40.800 0.024 0.000 0.967 49 D HN 0.473 nan 8.370 nan 0.000 0.464 50 F N 0.060 119.923 119.950 -0.145 0.000 2.102 50 F HA -0.225 4.302 4.527 0.000 0.000 0.298 50 F C 1.852 177.482 175.800 -0.284 0.000 1.105 50 F CA 1.440 59.255 58.000 -0.307 0.000 1.239 50 F CB -0.241 38.407 39.000 -0.588 0.000 0.991 50 F HN -0.016 nan 8.300 nan 0.000 0.474 51 Y N -0.529 119.895 120.300 0.207 0.000 2.544 51 Y HA 0.040 4.590 4.550 0.000 0.000 0.286 51 Y C 2.410 178.385 175.900 0.125 0.000 1.141 51 Y CA 0.410 58.612 58.100 0.172 0.000 1.299 51 Y CB -0.375 38.203 38.460 0.198 0.000 1.030 51 Y HN -0.025 nan 8.280 nan 0.000 0.543 52 R N 0.976 121.592 120.500 0.194 0.000 2.094 52 R HA -0.163 4.177 4.340 0.000 0.000 0.239 52 R C 0.418 176.776 176.300 0.096 0.000 1.137 52 R CA 1.971 58.146 56.100 0.125 0.000 0.943 52 R CB -0.049 30.295 30.300 0.074 0.000 0.850 52 R HN 0.208 nan 8.270 nan 0.000 0.433 53 N N -0.471 118.262 118.700 0.055 0.000 2.416 53 N HA -0.023 4.717 4.740 0.000 0.000 0.267 53 N C -1.385 174.137 175.510 0.020 0.000 1.294 53 N CA -0.231 52.835 53.050 0.026 0.000 0.891 53 N CB 0.671 39.152 38.487 -0.011 0.000 1.238 53 N HN 0.162 nan 8.380 nan 0.000 0.508 54 Y N 1.944 122.198 120.300 -0.077 0.000 2.442 54 Y HA 0.127 4.677 4.550 0.000 0.000 0.330 54 Y C -0.021 175.866 175.900 -0.021 0.000 1.129 54 Y CA -0.163 57.863 58.100 -0.122 0.000 1.365 54 Y CB 0.553 38.966 38.460 -0.078 0.000 1.233 54 Y HN -0.039 nan 8.280 nan 0.000 0.529 55 D N 3.843 123.848 120.400 -0.659 0.000 2.461 55 D HA 0.131 4.771 4.640 0.000 0.000 0.240 55 D C 0.602 176.430 176.300 -0.785 0.000 1.094 55 D CA 0.037 53.723 54.000 -0.523 0.000 0.868 55 D CB 1.072 41.719 40.800 -0.256 0.000 1.062 55 D HN 0.694 nan 8.370 nan 0.000 0.530 56 S N 3.494 118.762 115.700 -0.720 0.000 2.399 56 S HA -0.167 4.303 4.470 0.000 0.000 0.231 56 S C 1.854 176.411 174.600 -0.072 0.000 1.022 56 S CA 0.409 58.376 58.200 -0.388 0.000 0.983 56 S CB -0.049 63.114 63.200 -0.063 0.000 0.803 56 S HN 0.420 nan 8.310 nan 0.000 0.480 57 M N 1.824 121.388 119.600 -0.059 0.000 2.156 57 M HA 0.107 4.587 4.480 0.000 0.000 0.264 57 M C 2.313 178.671 176.300 0.097 0.000 1.067 57 M CA 1.476 56.813 55.300 0.063 0.000 1.131 57 M CB -1.052 31.562 32.600 0.023 0.000 1.368 57 M HN 0.460 nan 8.290 nan 0.000 0.416 58 K N 0.054 120.447 120.400 -0.012 0.000 2.057 58 K HA -0.220 4.100 4.320 0.000 0.000 0.207 58 K C 1.686 178.295 176.600 0.016 0.000 1.049 58 K CA 1.828 58.108 56.287 -0.012 0.000 0.931 58 K CB -0.096 32.368 32.500 -0.061 0.000 0.714 58 K HN 0.108 nan 8.250 nan 0.000 0.440 59 D N 0.037 120.446 120.400 0.015 0.000 2.097 59 D HA -0.209 4.431 4.640 0.000 0.000 0.195 59 D C 1.730 178.140 176.300 0.184 0.000 0.989 59 D CA 1.099 55.168 54.000 0.115 0.000 0.827 59 D CB -0.212 40.721 40.800 0.222 0.000 0.966 59 D HN 0.307 nan 8.370 nan 0.000 0.456 60 F N 0.904 120.919 119.950 0.109 0.000 2.134 60 F HA -0.122 4.405 4.527 0.000 0.000 0.299 60 F C 2.199 178.105 175.800 0.178 0.000 1.097 60 F CA 1.330 59.438 58.000 0.180 0.000 1.264 60 F CB -0.077 38.981 39.000 0.096 0.000 1.001 60 F HN -0.136 nan 8.300 nan 0.000 0.479 61 E N 0.819 120.958 120.200 -0.102 0.000 2.085 61 E HA -0.214 4.136 4.350 0.000 0.000 0.194 61 E C 2.055 178.538 176.600 -0.194 0.000 0.994 61 E CA 1.876 58.151 56.400 -0.209 0.000 0.801 61 E CB -0.269 29.418 29.700 -0.021 0.000 0.743 61 E HN 0.589 nan 8.360 nan 0.000 0.453 62 E N -0.532 119.610 120.200 -0.096 0.000 2.077 62 E HA -0.199 4.151 4.350 0.000 0.000 0.193 62 E C 2.116 178.646 176.600 -0.116 0.000 0.989 62 E CA 1.387 57.741 56.400 -0.077 0.000 0.800 62 E CB -0.171 29.511 29.700 -0.029 0.000 0.746 62 E HN 0.328 nan 8.360 nan 0.000 0.452 63 M N 0.024 119.551 119.600 -0.123 0.000 2.175 63 M HA -0.131 4.349 4.480 0.000 0.000 0.264 63 M C 2.470 178.587 176.300 -0.306 0.000 1.063 63 M CA 1.198 56.373 55.300 -0.208 0.000 1.119 63 M CB -0.174 32.335 32.600 -0.151 0.000 1.377 63 M HN -0.015 nan 8.290 nan 0.000 0.415 64 R N 1.000 121.332 120.500 -0.281 0.000 2.066 64 R HA -0.129 4.211 4.340 0.000 0.000 0.232 64 R C 1.925 178.145 176.300 -0.134 0.000 1.131 64 R CA 1.530 57.522 56.100 -0.179 0.000 0.955 64 R CB 0.014 30.073 30.300 -0.402 0.000 0.851 64 R HN 0.256 nan 8.270 nan 0.000 0.432 65 K N -0.373 119.941 120.400 -0.143 0.000 2.280 65 K HA -0.069 4.251 4.320 0.000 0.000 0.202 65 K C 1.711 178.259 176.600 -0.086 0.000 1.047 65 K CA 1.181 57.413 56.287 -0.091 0.000 0.942 65 K CB 0.052 32.506 32.500 -0.077 0.000 0.739 65 K HN 0.212 nan 8.250 nan 0.000 0.457 66 A N 0.334 123.084 122.820 -0.116 0.000 2.169 66 A HA 0.180 4.500 4.320 0.000 0.000 0.212 66 A C 1.380 178.895 177.584 -0.116 0.000 1.153 66 A CA 0.732 52.703 52.037 -0.109 0.000 0.756 66 A CB -0.245 18.680 19.000 -0.124 0.000 0.813 66 A HN 0.363 nan 8.150 nan 0.000 0.471 67 G N 0.175 108.899 108.800 -0.126 0.000 2.160 67 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 67 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 67 G C 0.720 175.534 174.900 -0.144 0.000 1.022 67 G CA 0.527 45.569 45.100 -0.098 0.000 0.741 67 G HN 1.217 nan 8.290 nan 0.000 0.508 68 I N -3.560 116.825 120.570 -0.308 0.000 2.761 68 I HA 0.406 4.576 4.170 0.000 0.000 0.261 68 I C 1.222 177.146 176.117 -0.321 0.000 1.198 68 I CA -0.089 60.992 61.300 -0.365 0.000 1.482 68 I CB -0.082 37.611 38.000 -0.513 0.000 1.100 68 I HN 0.097 nan 8.210 nan 0.000 0.445 69 F N 1.554 121.517 119.950 0.020 0.000 2.375 69 F HA 0.252 4.779 4.527 0.000 0.000 0.333 69 F C 1.642 177.469 175.800 0.045 0.000 1.104 69 F CA -0.341 57.691 58.000 0.053 0.000 1.149 69 F CB 1.068 40.129 39.000 0.102 0.000 1.190 69 F HN -0.040 nan 8.300 nan 0.000 0.533 70 Q N 0.847 120.823 119.800 0.293 0.000 2.297 70 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 70 Q C 1.727 177.810 176.000 0.138 0.000 0.931 70 Q CA 1.172 57.072 55.803 0.163 0.000 0.885 70 Q CB 0.227 29.041 28.738 0.128 0.000 0.991 70 Q HN 0.783 nan 8.270 nan 0.000 0.498 71 S N -1.141 114.647 115.700 0.146 0.000 2.535 71 S HA 0.430 4.900 4.470 0.000 0.000 0.214 71 S C 0.268 174.922 174.600 0.091 0.000 0.980 71 S CA -0.021 58.226 58.200 0.080 0.000 0.907 71 S CB 0.980 64.193 63.200 0.022 0.000 0.790 71 S HN 0.299 nan 8.310 nan 0.000 0.510 72 A N 1.521 124.445 122.820 0.173 0.000 2.446 72 A HA 0.711 5.031 4.320 0.000 0.000 0.282 72 A C -0.374 177.343 177.584 0.222 0.000 1.102 72 A CA -0.793 51.369 52.037 0.208 0.000 0.737 72 A CB 1.100 20.290 19.000 0.317 0.000 1.212 72 A HN 0.111 nan 8.150 nan 0.000 0.434 73 K N 0.000 120.482 120.400 0.137 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.344 56.287 0.094 0.000 0.838 73 K CB 0.000 32.540 32.500 0.066 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543