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 3nu3_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.796 120.606 119.800 0.017 0.000 2.348 2 Q HA 0.637 4.977 4.340 -0.001 0.000 0.265 2 Q C -1.015 174.999 176.000 0.022 0.000 0.998 2 Q CA -0.608 55.205 55.803 0.016 0.000 0.831 2 Q CB 0.826 29.577 28.738 0.022 0.000 1.251 2 Q HN 0.351 nan 8.270 nan 0.000 0.456 3 I N 4.027 124.605 120.570 0.012 0.000 2.362 3 I HA 0.257 4.427 4.170 -0.001 0.000 0.289 3 I C 0.632 176.752 176.117 0.006 0.000 0.994 3 I CA -0.685 60.625 61.300 0.017 0.000 1.158 3 I CB 1.705 39.709 38.000 0.006 0.000 1.315 3 I HN 0.675 nan 8.210 nan 0.000 0.451 4 T N 3.640 118.212 114.554 0.029 0.000 2.754 4 T HA 0.418 4.767 4.350 -0.001 0.000 0.286 4 T C 0.448 175.107 174.700 -0.067 0.000 0.997 4 T CA -0.461 61.619 62.100 -0.032 0.000 0.982 4 T CB 1.136 70.054 68.868 0.083 0.000 1.027 4 T HN 0.498 nan 8.240 nan 0.000 0.529 5 L N -0.295 120.786 121.223 -0.238 0.000 3.168 5 L HA 0.328 4.668 4.340 -0.001 0.000 0.277 5 L C 1.091 177.866 176.870 -0.159 0.000 1.245 5 L CA -0.589 54.143 54.840 -0.180 0.000 1.035 5 L CB -0.154 41.784 42.059 -0.201 0.000 1.399 5 L HN 0.773 nan 8.230 nan 0.000 0.580 6 W N 1.759 123.053 121.300 -0.010 0.000 2.374 6 W HA -0.112 4.547 4.660 -0.001 0.000 0.288 6 W C 1.306 177.819 176.519 -0.011 0.000 1.218 6 W CA 0.488 57.826 57.345 -0.011 0.000 1.245 6 W CB 0.028 29.483 29.460 -0.008 0.000 1.126 6 W HN 0.121 nan 8.180 nan 0.000 0.545 7 K N -0.325 120.197 120.400 0.203 0.000 2.395 7 K HA 0.544 4.863 4.320 -0.001 0.000 0.245 7 K C -0.284 176.351 176.600 0.058 0.000 1.017 7 K CA -1.080 55.274 56.287 0.111 0.000 0.852 7 K CB 1.026 33.584 32.500 0.097 0.000 1.311 7 K HN -0.283 nan 8.250 nan 0.000 0.452 8 R N 1.249 121.770 120.500 0.036 0.000 2.585 8 R HA 0.061 4.401 4.340 -0.001 0.000 0.275 8 R C -1.921 174.389 176.300 0.017 0.000 1.018 8 R CA -1.112 54.997 56.100 0.016 0.000 1.072 8 R CB 0.038 30.344 30.300 0.011 0.000 0.953 8 R HN 0.475 nan 8.270 nan 0.000 0.419 9 P HA 0.104 nan 4.420 nan 0.000 0.247 9 P C -0.763 176.538 177.300 0.003 0.000 1.756 9 P CA 0.138 63.241 63.100 0.005 0.000 1.117 9 P CB 0.187 31.883 31.700 -0.007 0.000 1.869 10 L N 3.501 124.729 121.223 0.009 0.000 2.307 10 L HA 0.566 4.905 4.340 -0.001 0.000 0.282 10 L C 0.842 177.717 176.870 0.008 0.000 1.051 10 L CA -0.877 53.967 54.840 0.007 0.000 0.804 10 L CB 1.699 43.763 42.059 0.008 0.000 1.197 10 L HN 0.136 nan 8.230 nan 0.000 0.431 11 V N -0.871 119.047 119.914 0.006 0.000 3.130 11 V HA 0.610 4.730 4.120 -0.001 0.000 0.310 11 V C -0.174 175.926 176.094 0.009 0.000 1.158 11 V CA -0.658 61.648 62.300 0.010 0.000 1.029 11 V CB 1.924 33.752 31.823 0.009 0.000 1.057 11 V HN 0.644 nan 8.190 nan 0.000 0.436 12 T N 3.987 118.549 114.554 0.013 0.000 2.856 12 T HA 0.691 5.041 4.350 -0.001 0.000 0.292 12 T C -0.003 174.705 174.700 0.014 0.000 0.980 12 T CA 0.085 62.192 62.100 0.011 0.000 1.091 12 T CB 0.624 69.499 68.868 0.012 0.000 0.936 12 T HN 0.971 nan 8.240 nan 0.000 0.503 13 I N -0.391 120.184 120.570 0.008 0.000 2.846 13 I HA 0.768 4.937 4.170 -0.001 0.000 0.307 13 I C -0.678 175.441 176.117 0.004 0.000 1.053 13 I CA -1.285 60.020 61.300 0.009 0.000 1.050 13 I CB 2.197 40.200 38.000 0.005 0.000 1.239 13 I HN 0.357 nan 8.210 nan 0.000 0.439 14 K N 5.057 125.459 120.400 0.004 0.000 2.358 14 K HA 0.685 5.005 4.320 -0.001 0.000 0.260 14 K C -1.740 174.855 176.600 -0.008 0.000 0.956 14 K CA -0.691 55.595 56.287 -0.003 0.000 0.834 14 K CB 1.978 34.477 32.500 -0.001 0.000 1.102 14 K HN 0.809 nan 8.250 nan 0.000 0.431 15 I N 2.771 123.331 120.570 -0.018 0.000 2.571 15 I HA 0.347 4.516 4.170 -0.001 0.000 0.289 15 I C 0.243 176.336 176.117 -0.040 0.000 1.115 15 I CA 0.060 61.343 61.300 -0.028 0.000 1.045 15 I CB 1.717 39.697 38.000 -0.033 0.000 1.238 15 I HN 0.874 nan 8.210 nan 0.000 0.424 16 G N 4.623 113.395 108.800 -0.046 0.000 2.249 16 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.273 16 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.273 16 G C 1.038 175.914 174.900 -0.039 0.000 1.036 16 G CA 0.447 45.514 45.100 -0.055 0.000 0.824 16 G HN 2.093 nan 8.290 nan 0.000 0.504 17 G N -2.041 106.742 108.800 -0.027 0.000 2.168 17 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.263 17 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.263 17 G C 0.225 175.114 174.900 -0.020 0.000 0.977 17 G CA 1.281 46.368 45.100 -0.020 0.000 0.659 17 G HN 1.191 nan 8.290 nan 0.000 0.533 18 Q N -0.765 119.022 119.800 -0.023 0.000 2.306 18 Q HA 0.723 5.062 4.340 -0.001 0.000 0.265 18 Q C 0.045 176.035 176.000 -0.016 0.000 1.022 18 Q CA -0.843 54.948 55.803 -0.021 0.000 0.853 18 Q CB 1.895 30.617 28.738 -0.028 0.000 1.327 18 Q HN 0.314 nan 8.270 nan 0.000 0.449 19 L N 2.063 123.278 121.223 -0.012 0.000 2.292 19 L HA 0.512 4.851 4.340 -0.001 0.000 0.284 19 L C -0.206 176.658 176.870 -0.009 0.000 1.065 19 L CA -0.244 54.591 54.840 -0.008 0.000 0.806 19 L CB 0.721 42.777 42.059 -0.005 0.000 1.175 19 L HN 0.417 nan 8.230 nan 0.000 0.431 20 K N 1.990 122.385 120.400 -0.008 0.000 2.512 20 K HA 0.381 4.701 4.320 -0.001 0.000 0.263 20 K C -1.231 175.366 176.600 -0.004 0.000 0.966 20 K CA -0.896 55.386 56.287 -0.008 0.000 0.851 20 K CB 2.855 35.347 32.500 -0.012 0.000 1.395 20 K HN 0.467 nan 8.250 nan 0.000 0.440 21 E N 1.046 121.244 120.200 -0.004 0.000 2.249 21 E HA 0.541 4.891 4.350 -0.001 0.000 0.280 21 E C -1.507 175.092 176.600 -0.003 0.000 1.016 21 E CA -0.512 55.887 56.400 -0.001 0.000 0.830 21 E CB 1.264 30.964 29.700 -0.000 0.000 1.081 21 E HN 0.618 nan 8.360 nan 0.000 0.395 22 A N 3.907 126.726 122.820 -0.001 0.000 2.572 22 A HA 0.483 4.803 4.320 -0.001 0.000 0.295 22 A C -1.761 175.821 177.584 -0.003 0.000 1.072 22 A CA -0.799 51.236 52.037 -0.003 0.000 0.691 22 A CB 1.336 20.334 19.000 -0.004 0.000 1.291 22 A HN 0.571 nan 8.150 nan 0.000 0.404 23 L N 1.575 122.795 121.223 -0.005 0.000 2.276 23 L HA 0.543 4.883 4.340 -0.001 0.000 0.286 23 L C -0.703 176.161 176.870 -0.010 0.000 1.061 23 L CA -0.212 54.624 54.840 -0.007 0.000 0.807 23 L CB 0.577 42.631 42.059 -0.009 0.000 1.177 23 L HN 0.569 nan 8.230 nan 0.000 0.429 24 L N 5.199 126.415 121.223 -0.011 0.000 2.407 24 L HA 0.265 4.605 4.340 -0.001 0.000 0.282 24 L C -0.425 176.434 176.870 -0.017 0.000 1.110 24 L CA 0.013 54.844 54.840 -0.015 0.000 0.863 24 L CB 0.175 42.222 42.059 -0.019 0.000 1.207 24 L HN 0.595 nan 8.230 nan 0.000 0.454 25 D N 1.887 122.277 120.400 -0.016 0.000 2.446 25 D HA 0.101 4.741 4.640 -0.001 0.000 0.251 25 D C 1.207 177.497 176.300 -0.016 0.000 1.137 25 D CA -0.383 53.606 54.000 -0.018 0.000 0.890 25 D CB 1.454 42.243 40.800 -0.018 0.000 1.071 25 D HN 0.567 nan 8.370 nan 0.000 0.528 26 T N -0.236 114.308 114.554 -0.017 0.000 2.962 26 T HA -0.016 4.334 4.350 -0.001 0.000 0.270 26 T C 1.735 176.427 174.700 -0.013 0.000 1.088 26 T CA 0.853 62.946 62.100 -0.012 0.000 1.127 26 T CB 0.009 68.872 68.868 -0.009 0.000 0.883 26 T HN 0.298 nan 8.240 nan 0.000 0.493 27 G N 0.722 109.510 108.800 -0.020 0.000 2.813 27 G HA2 0.470 4.430 3.960 -0.001 0.000 0.209 27 G HA3 0.470 4.430 3.960 -0.001 0.000 0.209 27 G C 0.493 175.379 174.900 -0.023 0.000 1.150 27 G CA 0.055 45.141 45.100 -0.022 0.000 0.785 27 G HN 0.830 nan 8.290 nan 0.000 0.535 28 A N 0.538 123.347 122.820 -0.019 0.000 2.260 28 A HA 0.512 4.832 4.320 -0.001 0.000 0.308 28 A C 0.761 178.339 177.584 -0.009 0.000 1.254 28 A CA -0.464 51.562 52.037 -0.018 0.000 0.874 28 A CB 0.759 19.750 19.000 -0.016 0.000 1.153 28 A HN 0.053 nan 8.150 nan 0.000 0.527 29 D N 1.305 121.701 120.400 -0.007 0.000 2.117 29 D HA -0.070 4.570 4.640 -0.001 0.000 0.197 29 D C 0.318 176.622 176.300 0.007 0.000 0.987 29 D CA 2.205 56.206 54.000 0.001 0.000 0.829 29 D CB 0.107 40.910 40.800 0.005 0.000 0.961 29 D HN 0.866 nan 8.370 nan 0.000 0.460 30 D N -2.094 118.311 120.400 0.008 0.000 2.614 30 D HA 0.319 4.959 4.640 -0.001 0.000 0.264 30 D C -0.877 175.430 176.300 0.012 0.000 1.092 30 D CA -0.765 53.244 54.000 0.015 0.000 1.071 30 D CB 0.682 41.497 40.800 0.026 0.000 1.443 30 D HN -0.354 nan 8.370 nan 0.000 0.528 31 T N 0.029 114.595 114.554 0.019 0.000 2.806 31 T HA 0.548 4.898 4.350 -0.001 0.000 0.290 31 T C -0.600 174.113 174.700 0.021 0.000 0.966 31 T CA -0.491 61.618 62.100 0.016 0.000 1.060 31 T CB 0.806 69.686 68.868 0.019 0.000 0.927 31 T HN 0.299 nan 8.240 nan 0.000 0.485 32 V N 5.245 125.166 119.914 0.012 0.000 2.525 32 V HA 0.513 4.632 4.120 -0.001 0.000 0.299 32 V C -0.668 175.428 176.094 0.004 0.000 1.034 32 V CA -0.946 61.361 62.300 0.013 0.000 0.863 32 V CB 1.628 33.455 31.823 0.006 0.000 0.999 32 V HN 0.710 nan 8.190 nan 0.000 0.423 33 I N 3.241 123.812 120.570 0.003 0.000 2.646 33 I HA 0.452 4.622 4.170 -0.001 0.000 0.299 33 I C 0.635 176.743 176.117 -0.014 0.000 1.036 33 I CA -0.649 60.645 61.300 -0.010 0.000 1.074 33 I CB 2.183 40.172 38.000 -0.019 0.000 1.258 33 I HN 0.907 nan 8.210 nan 0.000 0.430 34 E N 4.367 124.556 120.200 -0.018 0.000 2.447 34 E HA 0.028 4.377 4.350 -0.001 0.000 0.259 34 E C -0.542 176.039 176.600 -0.031 0.000 1.196 34 E CA -0.488 55.899 56.400 -0.021 0.000 0.995 34 E CB 0.608 30.296 29.700 -0.019 0.000 0.974 34 E HN 0.331 nan 8.360 nan 0.000 0.465 35 E N 1.168 121.348 120.200 -0.033 0.000 2.529 35 E HA 0.020 4.369 4.350 -0.001 0.000 0.259 35 E C 0.129 176.698 176.600 -0.052 0.000 0.966 35 E CA 0.774 57.147 56.400 -0.044 0.000 0.937 35 E CB 0.219 29.895 29.700 -0.041 0.000 0.923 35 E HN 0.509 nan 8.360 nan 0.000 0.468 36 M N -0.823 118.734 119.600 -0.072 0.000 2.732 36 M HA 0.341 4.821 4.480 -0.001 0.000 0.272 36 M C -0.840 175.386 176.300 -0.122 0.000 1.203 36 M CA -0.969 54.280 55.300 -0.086 0.000 0.841 36 M CB 1.765 34.312 32.600 -0.088 0.000 1.685 36 M HN 0.197 nan 8.290 nan 0.000 0.492 37 S N 1.434 117.064 115.700 -0.117 0.000 2.554 37 S HA 0.859 5.329 4.470 -0.001 0.000 0.278 37 S C -0.744 173.716 174.600 -0.234 0.000 1.242 37 S CA -0.644 57.470 58.200 -0.143 0.000 1.051 37 S CB 1.054 64.211 63.200 -0.071 0.000 0.986 37 S HN 0.708 nan 8.310 nan 0.000 0.502 38 L N 2.260 123.253 121.223 -0.384 0.000 2.393 38 L HA 0.623 4.963 4.340 -0.001 0.000 0.260 38 L C -2.280 174.445 176.870 -0.241 0.000 1.002 38 L CA -2.332 52.224 54.840 -0.473 0.000 0.818 38 L CB 2.553 44.023 42.059 -0.981 0.000 1.369 38 L HN 0.578 nan 8.230 nan 0.000 0.412 39 P HA 0.439 nan 4.420 nan 0.000 0.276 39 P C -0.026 177.392 177.300 0.196 0.000 1.252 39 P CA 0.206 63.342 63.100 0.059 0.000 0.802 39 P CB 1.361 33.080 31.700 0.031 0.000 1.035 40 G N 0.698 109.628 108.800 0.217 0.000 2.698 40 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.225 40 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.225 40 G C -0.611 174.468 174.900 0.299 0.000 1.345 40 G CA -0.824 44.409 45.100 0.222 0.000 0.871 40 G HN 0.687 nan 8.290 nan 0.000 0.540 41 R N -0.151 120.453 120.500 0.173 0.000 2.615 41 R HA 0.567 4.907 4.340 -0.001 0.000 0.270 41 R C 0.474 176.798 176.300 0.040 0.000 1.081 41 R CA 0.275 56.404 56.100 0.049 0.000 1.154 41 R CB 0.485 30.760 30.300 -0.042 0.000 1.063 41 R HN 0.919 nan 8.270 nan 0.000 0.519 42 W N 0.144 121.300 121.300 -0.240 0.000 3.075 42 W HA 0.557 5.218 4.660 0.001 0.000 0.334 42 W C -1.300 175.070 176.519 -0.248 0.000 1.243 42 W CA -0.980 56.098 57.345 -0.446 0.000 1.170 42 W CB 0.851 29.694 29.460 -1.029 0.000 1.452 42 W HN 0.468 nan 8.180 nan 0.000 0.572 43 K N 1.293 121.726 120.400 0.057 0.000 2.469 43 K HA 0.605 4.924 4.320 -0.001 0.000 0.254 43 K C -2.974 173.772 176.600 0.244 0.000 0.939 43 K CA -1.836 54.452 56.287 0.002 0.000 0.812 43 K CB 2.813 35.279 32.500 -0.057 0.000 1.301 43 K HN 0.014 nan 8.250 nan 0.000 0.433 44 P HA 0.185 nan 4.420 nan 0.000 0.277 44 P C -1.316 176.056 177.300 0.119 0.000 1.240 44 P CA -0.307 62.933 63.100 0.234 0.000 0.798 44 P CB 1.126 32.962 31.700 0.227 0.000 0.979 45 K N 1.677 122.139 120.400 0.103 0.000 2.532 45 K HA 0.544 4.864 4.320 -0.001 0.000 0.265 45 K C -1.104 175.551 176.600 0.091 0.000 0.948 45 K CA -0.773 55.564 56.287 0.083 0.000 0.842 45 K CB 1.843 34.390 32.500 0.078 0.000 1.392 45 K HN 0.398 nan 8.250 nan 0.000 0.436 46 M N 4.654 124.318 119.600 0.107 0.000 2.364 46 M HA 0.479 4.958 4.480 -0.001 0.000 0.334 46 M C -0.398 176.041 176.300 0.232 0.000 1.107 46 M CA -0.980 54.422 55.300 0.170 0.000 0.988 46 M CB 1.447 34.134 32.600 0.145 0.000 1.673 46 M HN 0.533 nan 8.290 nan 0.000 0.441 47 I N -0.765 119.936 120.570 0.218 0.000 2.689 47 I HA 1.066 5.236 4.170 -0.001 0.000 0.299 47 I C -0.431 175.633 176.117 -0.088 0.000 1.059 47 I CA -0.630 60.727 61.300 0.094 0.000 1.055 47 I CB 2.299 40.314 38.000 0.026 0.000 1.243 47 I HN 0.688 nan 8.210 nan 0.000 0.425 48 G N 1.668 110.177 108.800 -0.486 0.000 2.766 48 G HA2 0.867 4.827 3.960 -0.001 0.000 0.288 48 G HA3 0.867 4.827 3.960 -0.001 0.000 0.288 48 G C -0.834 173.724 174.900 -0.570 0.000 1.408 48 G CA -0.454 44.031 45.100 -1.026 0.000 0.852 48 G HN 1.207 nan 8.290 nan 0.000 0.487 49 G N -1.377 107.131 108.800 -0.488 0.000 2.539 49 G HA2 0.331 4.290 3.960 -0.001 0.000 0.138 49 G HA3 0.331 4.290 3.960 -0.001 0.000 0.138 49 G C -0.821 173.973 174.900 -0.177 0.000 1.148 49 G CA -0.734 44.209 45.100 -0.262 0.000 1.057 49 G HN 0.715 nan 8.290 nan 0.000 0.511 50 I N 2.399 122.904 120.570 -0.108 0.000 2.683 50 I HA 0.299 4.468 4.170 -0.001 0.000 0.286 50 I C 1.695 177.776 176.117 -0.059 0.000 1.175 50 I CA 2.030 63.289 61.300 -0.068 0.000 1.429 50 I CB 0.303 38.273 38.000 -0.049 0.000 1.371 50 I HN 1.611 nan 8.210 nan 0.000 0.569 51 G N 4.059 112.839 108.800 -0.034 0.000 2.199 51 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.254 51 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.254 51 G C 0.611 175.513 174.900 0.005 0.000 0.982 51 G CA 0.108 45.201 45.100 -0.013 0.000 0.632 51 G HN 1.576 nan 8.290 nan 0.000 0.529 52 G N -1.339 107.447 108.800 -0.022 0.000 2.416 52 G HA2 0.285 4.245 3.960 -0.001 0.000 0.203 52 G HA3 0.285 4.245 3.960 -0.001 0.000 0.203 52 G C -0.291 174.568 174.900 -0.069 0.000 1.227 52 G CA -0.187 44.947 45.100 0.056 0.000 1.041 52 G HN 1.151 nan 8.290 nan 0.000 0.546 53 F N 0.751 120.703 119.950 0.004 0.000 2.507 53 F HA 0.800 5.327 4.527 -0.001 0.000 0.327 53 F C 1.009 176.812 175.800 0.005 0.000 1.068 53 F CA -0.419 57.583 58.000 0.005 0.000 0.965 53 F CB 1.905 40.909 39.000 0.006 0.000 1.192 53 F HN 0.663 nan 8.300 nan 0.000 0.476 54 I N -0.778 119.899 120.570 0.179 0.000 2.892 54 I HA 0.575 4.744 4.170 -0.001 0.000 0.306 54 I C -1.290 174.896 176.117 0.116 0.000 1.078 54 I CA -1.115 60.252 61.300 0.113 0.000 1.032 54 I CB 2.230 40.261 38.000 0.052 0.000 1.229 54 I HN 0.474 nan 8.210 nan 0.000 0.435 55 K N 3.786 124.233 120.400 0.078 0.000 2.156 55 K HA 0.684 5.004 4.320 -0.001 0.000 0.271 55 K C -0.825 175.798 176.600 0.039 0.000 0.995 55 K CA -0.615 55.711 56.287 0.065 0.000 0.890 55 K CB 1.588 34.120 32.500 0.052 0.000 1.073 55 K HN 0.675 nan 8.250 nan 0.000 0.454 56 V N 0.566 120.505 119.914 0.041 0.000 3.141 56 V HA 0.631 4.750 4.120 -0.001 0.000 0.312 56 V C -0.944 175.152 176.094 0.004 0.000 1.157 56 V CA -1.241 61.068 62.300 0.016 0.000 1.041 56 V CB 1.818 33.662 31.823 0.035 0.000 1.071 56 V HN 0.762 nan 8.190 nan 0.000 0.441 57 R N 1.477 121.942 120.500 -0.059 0.000 2.294 57 R HA 0.458 4.798 4.340 -0.001 0.000 0.319 57 R C -0.661 175.627 176.300 -0.019 0.000 0.984 57 R CA -0.433 55.592 56.100 -0.125 0.000 0.861 57 R CB 1.755 31.704 30.300 -0.585 0.000 1.104 57 R HN 0.890 nan 8.270 nan 0.000 0.451 58 Q N 3.583 123.400 119.800 0.027 0.000 2.331 58 Q HA 0.186 4.525 4.340 -0.001 0.000 0.257 58 Q C -1.427 174.561 176.000 -0.021 0.000 0.957 58 Q CA -0.384 55.451 55.803 0.054 0.000 0.923 58 Q CB 0.667 29.446 28.738 0.069 0.000 1.212 58 Q HN 0.503 nan 8.270 nan 0.000 0.443 59 Y N 2.512 122.885 120.300 0.122 0.000 2.341 59 Y HA 0.299 4.849 4.550 -0.001 0.000 0.337 59 Y C -0.059 175.888 175.900 0.078 0.000 1.014 59 Y CA -0.684 57.488 58.100 0.120 0.000 1.111 59 Y CB 1.385 39.897 38.460 0.087 0.000 1.194 59 Y HN 0.581 nan 8.280 nan 0.000 0.462 60 D N 2.018 122.541 120.400 0.204 0.000 2.326 60 D HA 0.197 4.837 4.640 -0.001 0.000 0.251 60 D C -0.361 176.011 176.300 0.120 0.000 1.023 60 D CA -0.422 53.656 54.000 0.130 0.000 0.966 60 D CB 1.290 42.141 40.800 0.084 0.000 1.156 60 D HN 0.590 nan 8.370 nan 0.000 0.494 61 Q N -0.346 119.504 119.800 0.082 0.000 2.468 61 Q HA -0.158 4.182 4.340 -0.001 0.000 0.289 61 Q C -0.576 175.460 176.000 0.060 0.000 1.299 61 Q CA 0.372 56.212 55.803 0.063 0.000 0.838 61 Q CB -0.889 27.883 28.738 0.056 0.000 1.195 61 Q HN 0.353 nan 8.270 nan 0.000 0.456 62 I N 1.091 121.697 120.570 0.060 0.000 2.353 62 I HA 0.348 4.517 4.170 -0.001 0.000 0.293 62 I C 0.884 177.015 176.117 0.023 0.000 0.992 62 I CA -0.571 60.751 61.300 0.036 0.000 1.268 62 I CB 1.023 39.040 38.000 0.030 0.000 1.387 62 I HN 0.165 nan 8.210 nan 0.000 0.478 63 I N 6.702 127.280 120.570 0.013 0.000 2.472 63 I HA 0.408 4.578 4.170 -0.001 0.000 0.290 63 I C 0.117 176.237 176.117 0.006 0.000 1.016 63 I CA -0.252 61.055 61.300 0.012 0.000 1.348 63 I CB 1.715 39.721 38.000 0.010 0.000 1.417 63 I HN 0.469 nan 8.210 nan 0.000 0.521 64 I N 4.351 124.929 120.570 0.013 0.000 3.074 64 I HA 0.398 4.567 4.170 -0.001 0.000 0.310 64 I C -1.177 174.952 176.117 0.021 0.000 1.153 64 I CA -0.513 60.794 61.300 0.011 0.000 0.993 64 I CB 2.562 40.569 38.000 0.012 0.000 1.237 64 I HN 0.627 nan 8.210 nan 0.000 0.443 65 E N 6.000 126.213 120.200 0.021 0.000 2.220 65 E HA 0.458 4.808 4.350 -0.001 0.000 0.256 65 E C -1.658 174.968 176.600 0.042 0.000 0.881 65 E CA -0.541 55.880 56.400 0.033 0.000 0.766 65 E CB 1.394 31.107 29.700 0.021 0.000 1.187 65 E HN 0.469 nan 8.360 nan 0.000 0.419 66 I N 3.889 124.500 120.570 0.067 0.000 2.359 66 I HA 0.329 4.499 4.170 -0.001 0.000 0.284 66 I C 0.561 176.733 176.117 0.092 0.000 1.018 66 I CA -0.344 60.989 61.300 0.055 0.000 1.173 66 I CB 1.569 39.588 38.000 0.033 0.000 1.326 66 I HN 0.809 nan 8.210 nan 0.000 0.462 67 A N 4.961 127.824 122.820 0.072 0.000 2.748 67 A HA -0.132 4.188 4.320 -0.001 0.000 0.297 67 A C 1.504 179.192 177.584 0.174 0.000 1.508 67 A CA 1.008 53.104 52.037 0.098 0.000 0.799 67 A CB -1.834 17.210 19.000 0.073 0.000 1.011 67 A HN 1.735 nan 8.150 nan 0.000 0.500 68 G N -2.767 106.103 108.800 0.116 0.000 2.175 68 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.244 68 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.244 68 G C -0.143 174.751 174.900 -0.010 0.000 0.982 68 G CA 0.849 45.978 45.100 0.049 0.000 0.641 68 G HN 1.711 nan 8.290 nan 0.000 0.527 69 H N 0.834 119.905 119.070 0.002 0.000 2.511 69 H HA 0.592 5.147 4.556 -0.001 0.000 0.328 69 H C 0.258 175.587 175.328 0.003 0.000 1.044 69 H CA -0.383 55.666 56.048 0.003 0.000 1.212 69 H CB 1.070 30.834 29.762 0.004 0.000 1.428 69 H HN 0.256 nan 8.280 nan 0.000 0.483 70 K N 2.022 122.466 120.400 0.075 0.000 2.174 70 K HA 0.733 5.053 4.320 -0.001 0.000 0.275 70 K C -0.408 176.226 176.600 0.057 0.000 1.015 70 K CA -0.585 55.731 56.287 0.049 0.000 0.933 70 K CB 1.448 33.960 32.500 0.020 0.000 1.025 70 K HN 0.636 nan 8.250 nan 0.000 0.463 71 A N 2.711 125.557 122.820 0.044 0.000 2.564 71 A HA 0.784 5.103 4.320 -0.001 0.000 0.288 71 A C -1.552 176.049 177.584 0.029 0.000 1.164 71 A CA -0.793 51.266 52.037 0.038 0.000 0.712 71 A CB 1.223 20.246 19.000 0.038 0.000 1.303 71 A HN 0.741 nan 8.150 nan 0.000 0.418 72 I N -0.625 119.962 120.570 0.028 0.000 2.722 72 I HA 0.724 4.893 4.170 -0.001 0.000 0.295 72 I C 0.009 176.145 176.117 0.030 0.000 1.161 72 I CA 0.273 61.589 61.300 0.028 0.000 1.032 72 I CB 2.189 40.205 38.000 0.026 0.000 1.244 72 I HN 1.302 nan 8.210 nan 0.000 0.421 73 G N 3.407 112.228 108.800 0.036 0.000 2.341 73 G HA2 0.229 4.189 3.960 -0.001 0.000 0.299 73 G HA3 0.229 4.189 3.960 -0.001 0.000 0.299 73 G C -1.339 173.594 174.900 0.055 0.000 1.274 73 G CA -0.573 44.551 45.100 0.040 0.000 0.853 73 G HN 0.469 nan 8.290 nan 0.000 0.493 74 T N 0.214 114.803 114.554 0.058 0.000 2.884 74 T HA 0.507 4.857 4.350 -0.001 0.000 0.298 74 T C -0.145 174.602 174.700 0.079 0.000 0.998 74 T CA 0.083 62.231 62.100 0.080 0.000 1.124 74 T CB 1.263 70.173 68.868 0.070 0.000 0.931 74 T HN 0.632 nan 8.240 nan 0.000 0.531 75 V N 4.911 124.892 119.914 0.113 0.000 2.531 75 V HA 0.414 4.533 4.120 -0.001 0.000 0.301 75 V C -0.234 175.951 176.094 0.153 0.000 1.034 75 V CA -0.886 61.474 62.300 0.100 0.000 0.865 75 V CB 1.599 33.459 31.823 0.061 0.000 0.995 75 V HN 0.700 nan 8.190 nan 0.000 0.424 76 L N 5.116 126.403 121.223 0.106 0.000 2.289 76 L HA 0.669 5.009 4.340 -0.001 0.000 0.285 76 L C -0.580 176.341 176.870 0.084 0.000 1.049 76 L CA -0.705 54.198 54.840 0.106 0.000 0.804 76 L CB 1.666 43.765 42.059 0.066 0.000 1.195 76 L HN 0.337 nan 8.230 nan 0.000 0.428 77 V N 2.314 122.287 119.914 0.098 0.000 2.448 77 V HA 0.938 5.057 4.120 -0.001 0.000 0.295 77 V C 0.382 176.478 176.094 0.003 0.000 1.025 77 V CA -0.188 62.140 62.300 0.046 0.000 0.859 77 V CB 1.291 33.154 31.823 0.067 0.000 0.988 77 V HN 1.027 nan 8.190 nan 0.000 0.431 78 G N 5.253 114.048 108.800 -0.010 0.000 2.335 78 G HA2 0.396 4.356 3.960 -0.001 0.000 0.291 78 G HA3 0.396 4.356 3.960 -0.001 0.000 0.291 78 G C -3.143 171.750 174.900 -0.013 0.000 1.261 78 G CA -0.424 44.665 45.100 -0.018 0.000 0.871 78 G HN 0.387 nan 8.290 nan 0.000 0.491 79 P HA 0.207 nan 4.420 nan 0.000 0.218 79 P C 0.178 177.476 177.300 -0.004 0.000 1.793 79 P CA 0.206 63.302 63.100 -0.006 0.000 0.941 79 P CB 0.002 31.701 31.700 -0.002 0.000 1.919 80 T N 2.455 117.005 114.554 -0.006 0.000 2.884 80 T HA 0.209 4.559 4.350 -0.001 0.000 0.298 80 T C -1.028 173.667 174.700 -0.009 0.000 0.998 80 T CA -1.564 60.531 62.100 -0.008 0.000 1.124 80 T CB 0.478 69.341 68.868 -0.009 0.000 0.931 80 T HN 0.126 nan 8.240 nan 0.000 0.531 81 P HA 0.181 nan 4.420 nan 0.000 0.241 81 P C 0.002 177.297 177.300 -0.009 0.000 1.191 81 P CA 0.202 63.296 63.100 -0.009 0.000 0.771 81 P CB 0.307 32.002 31.700 -0.009 0.000 0.929 82 V N 0.411 120.319 119.914 -0.011 0.000 2.888 82 V HA 0.345 4.464 4.120 -0.001 0.000 0.309 82 V C -1.197 174.891 176.094 -0.010 0.000 1.114 82 V CA -1.066 61.228 62.300 -0.010 0.000 0.940 82 V CB 2.308 34.126 31.823 -0.010 0.000 1.021 82 V HN -0.151 nan 8.190 nan 0.000 0.426 83 N N 5.135 123.830 118.700 -0.009 0.000 2.497 83 N HA 0.464 5.204 4.740 -0.001 0.000 0.268 83 N C -0.777 174.728 175.510 -0.008 0.000 1.171 83 N CA 0.273 53.318 53.050 -0.009 0.000 0.948 83 N CB 1.169 39.650 38.487 -0.009 0.000 1.069 83 N HN 0.564 nan 8.380 nan 0.000 0.460 84 I N 2.884 123.450 120.570 -0.007 0.000 2.466 84 I HA 0.278 4.448 4.170 -0.001 0.000 0.289 84 I C -0.388 175.726 176.117 -0.004 0.000 1.026 84 I CA -0.738 60.557 61.300 -0.007 0.000 1.078 84 I CB 1.834 39.828 38.000 -0.010 0.000 1.249 84 I HN 0.161 nan 8.210 nan 0.000 0.429 85 I N 5.510 126.077 120.570 -0.005 0.000 2.297 85 I HA 0.354 4.524 4.170 -0.001 0.000 0.291 85 I C 0.865 176.979 176.117 -0.005 0.000 1.033 85 I CA 0.095 61.393 61.300 -0.003 0.000 1.253 85 I CB 0.493 38.490 38.000 -0.005 0.000 1.396 85 I HN 0.613 nan 8.210 nan 0.000 0.476 86 G N 5.757 114.556 108.800 -0.001 0.000 2.557 86 G HA2 0.391 4.351 3.960 -0.001 0.000 0.302 86 G HA3 0.391 4.351 3.960 -0.001 0.000 0.302 86 G C 0.893 175.792 174.900 -0.000 0.000 1.311 86 G CA -0.542 44.557 45.100 -0.002 0.000 1.030 86 G HN 0.562 nan 8.290 nan 0.000 0.509 87 R N 0.125 120.625 120.500 -0.000 0.000 2.127 87 R HA -0.143 4.197 4.340 -0.001 0.000 0.238 87 R C 2.387 178.690 176.300 0.004 0.000 1.134 87 R CA 1.492 57.593 56.100 0.001 0.000 0.975 87 R CB -0.194 30.106 30.300 0.001 0.000 0.865 87 R HN 0.709 nan 8.270 nan 0.000 0.447 88 N N 1.271 119.977 118.700 0.009 0.000 2.272 88 N HA -0.192 4.548 4.740 -0.001 0.000 0.185 88 N C 1.505 177.023 175.510 0.014 0.000 1.014 88 N CA 1.460 54.518 53.050 0.014 0.000 0.870 88 N CB -0.198 38.301 38.487 0.020 0.000 0.975 88 N HN 0.309 nan 8.380 nan 0.000 0.433 89 L N -0.260 120.970 121.223 0.011 0.000 2.470 89 L HA 0.220 4.560 4.340 -0.001 0.000 0.219 89 L C 2.407 179.278 176.870 0.002 0.000 1.071 89 L CA -0.020 54.827 54.840 0.011 0.000 0.850 89 L CB -0.131 41.935 42.059 0.013 0.000 1.040 89 L HN -0.024 nan 8.230 nan 0.000 0.475 90 L N 0.245 121.465 121.223 -0.005 0.000 2.079 90 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 90 L C 2.839 179.700 176.870 -0.015 0.000 1.081 90 L CA 1.961 56.791 54.840 -0.016 0.000 0.752 90 L CB -1.039 41.010 42.059 -0.017 0.000 0.896 90 L HN 0.457 nan 8.230 nan 0.000 0.433 91 T N -3.511 111.040 114.554 -0.005 0.000 2.759 91 T HA -0.220 4.130 4.350 -0.001 0.000 0.269 91 T C 1.831 176.532 174.700 0.001 0.000 1.042 91 T CA 0.915 63.013 62.100 -0.002 0.000 1.140 91 T CB -0.238 68.632 68.868 0.003 0.000 0.864 91 T HN 0.255 nan 8.240 nan 0.000 0.455 92 Q N 1.307 121.111 119.800 0.007 0.000 2.230 92 Q HA 0.137 4.477 4.340 -0.001 0.000 0.202 92 Q C 2.432 178.448 176.000 0.025 0.000 0.963 92 Q CA 1.065 56.878 55.803 0.018 0.000 0.866 92 Q CB -0.446 28.306 28.738 0.023 0.000 0.931 92 Q HN 0.912 nan 8.270 nan 0.000 0.452 93 I N -3.823 116.751 120.570 0.006 0.000 3.793 93 I HA 0.337 4.506 4.170 -0.001 0.000 0.315 93 I C 0.816 176.907 176.117 -0.044 0.000 1.275 93 I CA 0.625 61.918 61.300 -0.011 0.000 1.214 93 I CB -0.175 37.774 38.000 -0.084 0.000 1.018 93 I HN 0.122 nan 8.210 nan 0.000 0.439 94 G N 1.749 110.537 108.800 -0.021 0.000 2.160 94 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.244 94 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.244 94 G C 0.325 175.202 174.900 -0.040 0.000 1.022 94 G CA 0.047 45.135 45.100 -0.020 0.000 0.741 94 G HN 0.953 nan 8.290 nan 0.000 0.508 95 A N 0.152 122.942 122.820 -0.050 0.000 2.401 95 A HA 0.822 5.142 4.320 -0.001 0.000 0.259 95 A C 0.790 178.357 177.584 -0.027 0.000 1.103 95 A CA 1.061 53.069 52.037 -0.050 0.000 0.789 95 A CB 0.537 19.504 19.000 -0.054 0.000 1.035 95 A HN 1.880 nan 8.150 nan 0.000 0.491 96 T N 0.197 114.738 114.554 -0.022 0.000 2.906 96 T HA 0.646 4.996 4.350 -0.001 0.000 0.295 96 T C -0.509 174.192 174.700 0.003 0.000 1.061 96 T CA -0.724 61.370 62.100 -0.010 0.000 1.000 96 T CB 0.810 69.668 68.868 -0.016 0.000 1.103 96 T HN 0.425 nan 8.240 nan 0.000 0.486 97 L N 2.441 123.679 121.223 0.024 0.000 2.326 97 L HA 0.501 4.841 4.340 -0.001 0.000 0.278 97 L C 0.282 177.192 176.870 0.065 0.000 1.092 97 L CA -0.651 54.231 54.840 0.070 0.000 0.810 97 L CB 0.647 42.788 42.059 0.136 0.000 1.153 97 L HN 0.677 nan 8.230 nan 0.000 0.439 98 N N 4.044 122.805 118.700 0.102 0.000 2.295 98 N HA 0.633 5.372 4.740 -0.001 0.000 0.293 98 N C -1.221 174.389 175.510 0.167 0.000 1.040 98 N CA -0.330 52.742 53.050 0.036 0.000 0.840 98 N CB 2.680 41.168 38.487 0.002 0.000 1.468 98 N HN 0.383 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574