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 1wvn_1_A DATA FIRST_RESID 1 DATA SEQUENCE PLGSQTTHEL TIPNNLIGCI IGRQGANINE IRQMSGAQIK IANPVEGSSG DATA SEQUENCE RQVTITGSAA SISLAQYLIN ARLS 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 0.000 1 P C 0.000 177.301 177.300 0.001 0.000 0.000 1 P CA 0.000 63.100 63.100 0.000 0.000 0.000 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.000 2 L N 0.356 121.579 121.223 0.001 0.000 2.095 2 L HA 0.079 4.417 4.340 -0.004 0.000 0.204 2 L C 2.101 178.972 176.870 0.002 0.000 1.080 2 L CA 1.916 56.757 54.840 0.002 0.000 0.759 2 L CB -0.369 41.691 42.059 0.002 0.000 0.914 2 L HN 0.789 nan 8.230 nan 0.000 0.439 3 G N -0.986 107.814 108.800 0.001 0.000 2.598 3 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.215 3 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.215 3 G C 1.634 176.534 174.900 0.000 0.000 1.131 3 G CA 0.868 45.968 45.100 0.001 0.000 0.785 3 G HN 0.495 nan 8.290 nan 0.000 0.539 4 S N -0.955 114.744 115.700 -0.000 0.000 2.501 4 S HA 0.138 4.606 4.470 -0.004 0.000 0.220 4 S C 1.065 175.665 174.600 0.001 0.000 0.997 4 S CA -0.081 58.118 58.200 -0.001 0.000 0.919 4 S CB 0.044 63.242 63.200 -0.003 0.000 0.778 4 S HN 0.350 nan 8.310 nan 0.000 0.523 5 Q N 1.608 121.410 119.800 0.004 0.000 2.297 5 Q HA 0.503 4.840 4.340 -0.004 0.000 0.267 5 Q C -0.124 175.882 176.000 0.010 0.000 1.006 5 Q CA 0.353 56.161 55.803 0.007 0.000 0.896 5 Q CB 0.693 29.435 28.738 0.008 0.000 1.186 5 Q HN 0.337 nan 8.270 nan 0.000 0.392 6 T N 1.751 116.313 114.554 0.014 0.000 2.654 6 T HA 0.673 5.020 4.350 -0.004 0.000 0.289 6 T C -1.225 173.497 174.700 0.035 0.000 1.062 6 T CA -0.495 61.617 62.100 0.021 0.000 1.041 6 T CB 1.627 70.504 68.868 0.014 0.000 1.417 6 T HN 0.577 nan 8.240 nan 0.000 0.510 7 T N 1.329 115.914 114.554 0.051 0.000 2.893 7 T HA 0.645 4.993 4.350 -0.004 0.000 0.293 7 T C -1.602 173.181 174.700 0.139 0.000 1.027 7 T CA -0.462 61.681 62.100 0.072 0.000 0.988 7 T CB 1.330 70.227 68.868 0.047 0.000 1.043 7 T HN 0.657 nan 8.240 nan 0.000 0.461 8 H N 0.870 119.944 119.070 0.006 0.000 2.834 8 H HA 0.740 5.297 4.556 0.002 0.000 0.369 8 H C -1.104 174.228 175.328 0.006 0.000 1.174 8 H CA -0.739 55.313 56.048 0.007 0.000 1.165 8 H CB 1.807 31.575 29.762 0.009 0.000 1.820 8 H HN 0.520 nan 8.280 nan 0.000 0.558 9 E N 2.508 122.358 120.200 -0.584 0.000 2.331 9 E HA 0.429 4.776 4.350 -0.004 0.000 0.275 9 E C -1.762 174.544 176.600 -0.491 0.000 0.895 9 E CA -0.781 55.396 56.400 -0.372 0.000 0.753 9 E CB 1.882 31.475 29.700 -0.179 0.000 1.216 9 E HN 0.510 nan 8.360 nan 0.000 0.434 10 L N -0.383 120.686 121.223 -0.256 0.000 2.630 10 L HA 0.710 5.047 4.340 -0.004 0.000 0.258 10 L C -0.699 176.118 176.870 -0.088 0.000 1.072 10 L CA -0.705 54.035 54.840 -0.165 0.000 0.885 10 L CB 1.610 43.594 42.059 -0.125 0.000 1.502 10 L HN 0.264 nan 8.230 nan 0.000 0.406 11 T N 2.168 116.687 114.554 -0.058 0.000 2.812 11 T HA 0.719 5.066 4.350 -0.004 0.000 0.282 11 T C -0.558 174.125 174.700 -0.029 0.000 0.990 11 T CA -0.170 61.906 62.100 -0.039 0.000 0.960 11 T CB 1.057 69.905 68.868 -0.032 0.000 0.948 11 T HN 0.438 nan 8.240 nan 0.000 0.438 12 I N 4.838 125.393 120.570 -0.025 0.000 2.331 12 I HA 0.343 4.510 4.170 -0.004 0.000 0.292 12 I C -2.276 173.831 176.117 -0.017 0.000 0.998 12 I CA -3.556 57.732 61.300 -0.020 0.000 1.267 12 I CB 0.629 38.618 38.000 -0.019 0.000 1.386 12 I HN 0.278 nan 8.210 nan 0.000 0.476 13 P HA 0.095 nan 4.420 nan 0.000 0.265 13 P C 0.643 177.936 177.300 -0.012 0.000 1.193 13 P CA 0.048 63.141 63.100 -0.013 0.000 0.765 13 P CB 0.602 32.294 31.700 -0.012 0.000 0.823 14 N N 2.814 121.508 118.700 -0.011 0.000 2.137 14 N HA -0.170 4.567 4.740 -0.004 0.000 0.190 14 N C 1.267 176.772 175.510 -0.009 0.000 1.017 14 N CA 1.227 54.271 53.050 -0.010 0.000 0.859 14 N CB -0.613 37.869 38.487 -0.009 0.000 1.002 14 N HN 0.543 nan 8.380 nan 0.000 0.428 15 N N 0.464 119.158 118.700 -0.009 0.000 2.520 15 N HA -0.112 4.625 4.740 -0.004 0.000 0.185 15 N C 1.277 176.781 175.510 -0.010 0.000 1.068 15 N CA 0.598 53.643 53.050 -0.009 0.000 0.911 15 N CB -0.302 38.180 38.487 -0.008 0.000 0.961 15 N HN 0.346 nan 8.380 nan 0.000 0.446 16 L N -0.630 120.586 121.223 -0.011 0.000 2.701 16 L HA 0.260 4.597 4.340 -0.004 0.000 0.238 16 L C 1.891 178.753 176.870 -0.013 0.000 1.106 16 L CA -0.187 54.646 54.840 -0.013 0.000 0.898 16 L CB 0.049 42.098 42.059 -0.016 0.000 1.188 16 L HN -0.055 nan 8.230 nan 0.000 0.508 17 I N 0.961 121.524 120.570 -0.012 0.000 2.286 17 I HA -0.145 4.022 4.170 -0.004 0.000 0.248 17 I C 2.262 178.373 176.117 -0.009 0.000 1.115 17 I CA 1.553 62.847 61.300 -0.011 0.000 1.392 17 I CB -0.290 37.704 38.000 -0.010 0.000 1.065 17 I HN 0.137 nan 8.210 nan 0.000 0.418 18 G N -0.791 108.004 108.800 -0.008 0.000 2.432 18 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.219 18 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.219 18 G C 1.888 176.784 174.900 -0.007 0.000 1.135 18 G CA 0.895 45.991 45.100 -0.007 0.000 0.767 18 G HN 0.559 nan 8.290 nan 0.000 0.550 19 C N 0.294 119.589 119.300 -0.009 0.000 2.466 19 C HA 0.089 4.546 4.460 -0.004 0.000 0.278 19 C C 2.699 177.683 174.990 -0.010 0.000 1.288 19 C CA 0.473 59.485 59.018 -0.010 0.000 1.722 19 C CB -0.817 26.916 27.740 -0.013 0.000 2.017 19 C HN 0.354 nan 8.230 nan 0.000 0.488 20 I N 1.149 121.712 120.570 -0.011 0.000 2.226 20 I HA -0.124 4.043 4.170 -0.004 0.000 0.245 20 I C 2.330 178.443 176.117 -0.006 0.000 1.100 20 I CA 1.768 63.062 61.300 -0.010 0.000 1.374 20 I CB -1.133 36.860 38.000 -0.011 0.000 1.057 20 I HN 0.382 nan 8.210 nan 0.000 0.413 21 I N -0.089 120.477 120.570 -0.006 0.000 2.235 21 I HA 0.039 4.206 4.170 -0.004 0.000 0.241 21 I C 1.362 177.477 176.117 -0.003 0.000 1.085 21 I CA 0.908 62.205 61.300 -0.004 0.000 1.378 21 I CB -0.661 37.337 38.000 -0.004 0.000 1.076 21 I HN 0.374 nan 8.210 nan 0.000 0.415 22 G N 0.907 109.705 108.800 -0.004 0.000 2.795 22 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.664 22 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.664 22 G C -0.175 174.724 174.900 -0.002 0.000 1.381 22 G CA -0.518 44.580 45.100 -0.003 0.000 0.853 22 G HN 0.409 nan 8.290 nan 0.000 0.545 23 R N 0.707 121.206 120.500 -0.002 0.000 2.480 23 R HA 0.339 4.676 4.340 -0.004 0.000 0.303 23 R C 1.307 177.606 176.300 -0.000 0.000 0.985 23 R CA 1.338 57.437 56.100 -0.001 0.000 1.051 23 R CB -0.245 30.055 30.300 -0.001 0.000 0.935 23 R HN 0.776 nan 8.270 nan 0.000 0.410 24 Q N 2.507 122.307 119.800 -0.001 0.000 2.481 24 Q HA -0.238 4.100 4.340 -0.004 0.000 0.258 24 Q C 0.634 176.635 176.000 0.000 0.000 0.961 24 Q CA 0.861 56.664 55.803 -0.000 0.000 1.121 24 Q CB -1.452 27.286 28.738 0.000 0.000 1.503 24 Q HN 1.190 nan 8.270 nan 0.000 0.544 25 G N -1.539 107.261 108.800 -0.000 0.000 2.160 25 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.251 25 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.251 25 G C 0.742 175.642 174.900 0.001 0.000 1.008 25 G CA 0.827 45.927 45.100 0.000 0.000 0.724 25 G HN 0.895 nan 8.290 nan 0.000 0.514 26 A N 0.115 122.935 122.820 0.001 0.000 1.902 26 A HA -0.070 4.247 4.320 -0.004 0.000 0.217 26 A C 2.268 179.853 177.584 0.003 0.000 1.181 26 A CA 2.247 54.286 52.037 0.002 0.000 0.623 26 A CB -0.363 18.638 19.000 0.002 0.000 0.818 26 A HN 0.511 nan 8.150 nan 0.000 0.443 27 N N -0.226 118.475 118.700 0.002 0.000 2.106 27 N HA -0.112 4.625 4.740 -0.004 0.000 0.188 27 N C 1.510 177.022 175.510 0.004 0.000 1.029 27 N CA 1.470 54.521 53.050 0.002 0.000 0.848 27 N CB -0.528 37.958 38.487 -0.001 0.000 1.007 27 N HN 0.444 nan 8.380 nan 0.000 0.423 28 I N 1.490 122.062 120.570 0.003 0.000 2.394 28 I HA -0.161 4.007 4.170 -0.004 0.000 0.251 28 I C 1.794 177.916 176.117 0.007 0.000 1.136 28 I CA 0.983 62.285 61.300 0.004 0.000 1.425 28 I CB -0.628 37.374 38.000 0.002 0.000 1.079 28 I HN 0.081 nan 8.210 nan 0.000 0.425 29 N N 0.801 119.504 118.700 0.006 0.000 2.043 29 N HA -0.272 4.465 4.740 -0.004 0.000 0.193 29 N C 1.970 177.486 175.510 0.010 0.000 1.037 29 N CA 2.039 55.093 53.050 0.007 0.000 0.851 29 N CB -0.267 38.224 38.487 0.006 0.000 1.027 29 N HN 0.452 nan 8.380 nan 0.000 0.422 30 E N -0.412 119.794 120.200 0.010 0.000 2.097 30 E HA -0.185 4.162 4.350 -0.004 0.000 0.196 30 E C 1.986 178.596 176.600 0.017 0.000 1.000 30 E CA 1.364 57.771 56.400 0.013 0.000 0.804 30 E CB -0.144 29.563 29.700 0.012 0.000 0.740 30 E HN 0.488 nan 8.360 nan 0.000 0.454 31 I N 0.232 120.812 120.570 0.018 0.000 2.252 31 I HA -0.270 3.897 4.170 -0.004 0.000 0.245 31 I C 2.546 178.678 176.117 0.025 0.000 1.102 31 I CA 0.991 62.305 61.300 0.024 0.000 1.385 31 I CB -0.219 37.793 38.000 0.020 0.000 1.064 31 I HN 0.025 nan 8.210 nan 0.000 0.414 32 R N 0.443 120.954 120.500 0.019 0.000 2.080 32 R HA -0.210 4.127 4.340 -0.004 0.000 0.236 32 R C 2.375 178.685 176.300 0.017 0.000 1.137 32 R CA 1.603 57.714 56.100 0.018 0.000 0.943 32 R CB -0.450 29.858 30.300 0.014 0.000 0.846 32 R HN 0.433 nan 8.270 nan 0.000 0.431 33 Q N 0.023 119.832 119.800 0.015 0.000 2.061 33 Q HA -0.155 4.182 4.340 -0.004 0.000 0.204 33 Q C 2.208 178.218 176.000 0.016 0.000 0.984 33 Q CA 1.704 57.516 55.803 0.014 0.000 0.846 33 Q CB -0.002 28.743 28.738 0.012 0.000 0.902 33 Q HN 0.368 nan 8.270 nan 0.000 0.421 34 M N -0.271 119.341 119.600 0.020 0.000 2.132 34 M HA -0.139 4.339 4.480 -0.004 0.000 0.263 34 M C 2.365 178.680 176.300 0.025 0.000 1.065 34 M CA 1.630 56.944 55.300 0.024 0.000 1.122 34 M CB -0.052 32.567 32.600 0.032 0.000 1.365 34 M HN 0.205 nan 8.290 nan 0.000 0.411 35 S N -0.958 114.759 115.700 0.029 0.000 2.446 35 S HA 0.146 4.614 4.470 -0.004 0.000 0.225 35 S C 1.674 176.287 174.600 0.022 0.000 1.016 35 S CA 0.618 58.836 58.200 0.031 0.000 0.943 35 S CB -0.235 62.989 63.200 0.040 0.000 0.786 35 S HN 0.647 nan 8.310 nan 0.000 0.508 36 G N 1.159 109.970 108.800 0.019 0.000 2.155 36 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.257 36 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.257 36 G C 0.182 175.092 174.900 0.016 0.000 0.983 36 G CA 0.179 45.288 45.100 0.015 0.000 0.676 36 G HN 1.284 nan 8.290 nan 0.000 0.528 37 A N -0.469 122.364 122.820 0.021 0.000 2.303 37 A HA 0.765 5.082 4.320 -0.004 0.000 0.317 37 A C 0.418 178.015 177.584 0.022 0.000 1.149 37 A CA 0.400 52.451 52.037 0.024 0.000 0.822 37 A CB 0.765 19.785 19.000 0.033 0.000 1.131 37 A HN 0.846 nan 8.150 nan 0.000 0.493 38 Q N 1.252 121.064 119.800 0.021 0.000 2.288 38 Q HA 0.534 4.871 4.340 -0.004 0.000 0.258 38 Q C -1.431 174.580 176.000 0.020 0.000 0.957 38 Q CA 0.097 55.910 55.803 0.018 0.000 0.919 38 Q CB 0.316 29.062 28.738 0.015 0.000 1.185 38 Q HN 0.604 nan 8.270 nan 0.000 0.408 39 I N 4.481 125.061 120.570 0.016 0.000 2.447 39 I HA 0.402 4.570 4.170 -0.004 0.000 0.287 39 I C -0.708 175.414 176.117 0.008 0.000 1.023 39 I CA -0.863 60.446 61.300 0.014 0.000 1.083 39 I CB 1.678 39.688 38.000 0.016 0.000 1.245 39 I HN 0.438 nan 8.210 nan 0.000 0.434 40 K N 7.173 127.575 120.400 0.004 0.000 2.376 40 K HA 0.603 4.921 4.320 -0.004 0.000 0.257 40 K C -0.805 175.792 176.600 -0.005 0.000 0.939 40 K CA -0.683 55.604 56.287 -0.000 0.000 0.809 40 K CB 2.866 35.366 32.500 -0.000 0.000 1.121 40 K HN 0.502 nan 8.250 nan 0.000 0.425 41 I N 2.286 122.853 120.570 -0.005 0.000 2.371 41 I HA 0.153 4.320 4.170 -0.004 0.000 0.290 41 I C 0.731 176.842 176.117 -0.009 0.000 1.028 41 I CA -0.389 60.906 61.300 -0.008 0.000 1.345 41 I CB 1.364 39.360 38.000 -0.007 0.000 1.407 41 I HN 0.568 nan 8.210 nan 0.000 0.501 42 A N 6.012 128.824 122.820 -0.012 0.000 2.425 42 A HA 0.219 4.537 4.320 -0.004 0.000 0.242 42 A C 0.184 177.762 177.584 -0.009 0.000 1.077 42 A CA -0.509 51.521 52.037 -0.011 0.000 0.781 42 A CB 0.022 19.013 19.000 -0.015 0.000 1.020 42 A HN 0.742 nan 8.150 nan 0.000 0.494 43 N N 1.937 120.632 118.700 -0.008 0.000 2.356 43 N HA 0.144 4.881 4.740 -0.004 0.000 0.252 43 N C -2.330 173.176 175.510 -0.007 0.000 1.241 43 N CA -0.422 52.624 53.050 -0.007 0.000 0.861 43 N CB -0.134 38.350 38.487 -0.006 0.000 1.075 43 N HN 0.432 nan 8.380 nan 0.000 0.461 44 P HA 0.092 nan 4.420 nan 0.000 0.275 44 P C -0.430 176.866 177.300 -0.006 0.000 1.228 44 P CA -0.429 62.666 63.100 -0.007 0.000 0.786 44 P CB 0.825 32.521 31.700 -0.006 0.000 0.927 45 V N 0.107 120.017 119.914 -0.007 0.000 2.555 45 V HA 0.476 4.594 4.120 -0.004 0.000 0.302 45 V C -0.108 175.982 176.094 -0.006 0.000 1.038 45 V CA -1.153 61.143 62.300 -0.006 0.000 0.887 45 V CB 1.528 33.347 31.823 -0.006 0.000 0.991 45 V HN 0.419 nan 8.190 nan 0.000 0.434 46 E N 4.362 124.559 120.200 -0.005 0.000 2.415 46 E HA 0.446 4.793 4.350 -0.004 0.000 0.263 46 E C 1.182 177.779 176.600 -0.005 0.000 0.995 46 E CA 1.535 57.933 56.400 -0.005 0.000 0.915 46 E CB 0.405 30.103 29.700 -0.004 0.000 0.951 46 E HN 1.991 nan 8.360 nan 0.000 0.449 47 G N 3.386 112.183 108.800 -0.005 0.000 2.160 47 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.251 47 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.251 47 G C 0.137 175.034 174.900 -0.005 0.000 1.008 47 G CA 0.563 45.660 45.100 -0.005 0.000 0.724 47 G HN 0.908 nan 8.290 nan 0.000 0.514 48 S N -0.741 114.956 115.700 -0.006 0.000 2.632 48 S HA 0.715 5.182 4.470 -0.004 0.000 0.271 48 S C 1.379 175.975 174.600 -0.007 0.000 1.260 48 S CA 0.561 58.757 58.200 -0.007 0.000 1.010 48 S CB 1.879 65.074 63.200 -0.008 0.000 0.965 48 S HN 1.260 nan 8.310 nan 0.000 0.534 49 S N 0.454 116.150 115.700 -0.008 0.000 2.502 49 S HA 0.408 4.875 4.470 -0.004 0.000 0.215 49 S C 0.788 175.383 174.600 -0.010 0.000 1.009 49 S CA -0.066 58.129 58.200 -0.008 0.000 0.908 49 S CB -0.256 62.940 63.200 -0.007 0.000 0.801 49 S HN 1.179 nan 8.310 nan 0.000 0.505 50 G N 0.640 109.433 108.800 -0.011 0.000 2.574 50 G HA2 0.663 4.620 3.960 -0.004 0.000 0.299 50 G HA3 0.663 4.620 3.960 -0.004 0.000 0.299 50 G C -1.590 173.301 174.900 -0.015 0.000 1.298 50 G CA -1.090 44.002 45.100 -0.013 0.000 0.952 50 G HN 0.219 nan 8.290 nan 0.000 0.477 51 R N 0.423 120.913 120.500 -0.016 0.000 2.387 51 R HA 0.412 4.750 4.340 -0.004 0.000 0.314 51 R C 0.015 176.301 176.300 -0.022 0.000 0.958 51 R CA -0.482 55.608 56.100 -0.017 0.000 0.846 51 R CB 1.048 31.339 30.300 -0.015 0.000 1.147 51 R HN 0.570 nan 8.270 nan 0.000 0.447 52 Q N 1.904 121.690 119.800 -0.024 0.000 2.327 52 Q HA 0.392 4.730 4.340 -0.004 0.000 0.254 52 Q C -0.838 175.143 176.000 -0.031 0.000 0.952 52 Q CA -0.400 55.384 55.803 -0.032 0.000 0.884 52 Q CB 1.716 30.435 28.738 -0.031 0.000 1.224 52 Q HN 0.330 nan 8.270 nan 0.000 0.422 53 V N 2.004 121.893 119.914 -0.042 0.000 2.569 53 V HA 0.308 4.425 4.120 -0.004 0.000 0.301 53 V C -0.193 175.871 176.094 -0.050 0.000 1.044 53 V CA -0.823 61.456 62.300 -0.036 0.000 0.874 53 V CB 1.951 33.757 31.823 -0.029 0.000 1.002 53 V HN 0.940 nan 8.190 nan 0.000 0.424 54 T N 3.095 117.631 114.554 -0.031 0.000 2.902 54 T HA 0.855 5.202 4.350 -0.004 0.000 0.283 54 T C -0.601 174.100 174.700 0.002 0.000 1.009 54 T CA -0.559 61.526 62.100 -0.026 0.000 1.051 54 T CB 1.538 70.397 68.868 -0.014 0.000 0.999 54 T HN 0.405 nan 8.240 nan 0.000 0.474 55 I N 2.600 123.186 120.570 0.026 0.000 2.478 55 I HA 0.432 4.599 4.170 -0.004 0.000 0.287 55 I C 0.131 176.288 176.117 0.067 0.000 1.042 55 I CA -0.870 60.462 61.300 0.054 0.000 1.067 55 I CB 2.320 40.373 38.000 0.089 0.000 1.233 55 I HN 0.928 nan 8.210 nan 0.000 0.431 56 T N 1.925 116.506 114.554 0.045 0.000 2.887 56 T HA 0.959 5.307 4.350 -0.004 0.000 0.288 56 T C -0.130 174.589 174.700 0.032 0.000 1.021 56 T CA -0.442 61.682 62.100 0.039 0.000 1.000 56 T CB 2.263 71.147 68.868 0.027 0.000 1.034 56 T HN 1.115 nan 8.240 nan 0.000 0.467 57 G N 1.431 110.247 108.800 0.027 0.000 2.352 57 G HA2 0.413 4.371 3.960 -0.004 0.000 0.283 57 G HA3 0.413 4.371 3.960 -0.004 0.000 0.283 57 G C -0.436 174.472 174.900 0.013 0.000 1.308 57 G CA -0.298 44.813 45.100 0.019 0.000 0.892 57 G HN 1.512 nan 8.290 nan 0.000 0.504 58 S N -0.142 115.562 115.700 0.007 0.000 2.608 58 S HA 0.586 5.054 4.470 -0.004 0.000 0.261 58 S C 1.908 176.504 174.600 -0.006 0.000 1.314 58 S CA 0.886 59.087 58.200 0.000 0.000 0.992 58 S CB 1.373 64.572 63.200 -0.002 0.000 0.935 58 S HN 2.228 nan 8.310 nan 0.000 0.564 59 A N 1.386 124.197 122.820 -0.016 0.000 1.948 59 A HA 0.041 4.358 4.320 -0.004 0.000 0.220 59 A C 2.386 179.955 177.584 -0.026 0.000 1.177 59 A CA 2.034 54.052 52.037 -0.032 0.000 0.636 59 A CB -1.727 17.250 19.000 -0.039 0.000 0.815 59 A HN 1.313 nan 8.150 nan 0.000 0.449 60 A N 0.189 122.999 122.820 -0.017 0.000 1.877 60 A HA -0.105 4.213 4.320 -0.004 0.000 0.216 60 A C 2.554 180.135 177.584 -0.004 0.000 1.186 60 A CA 2.481 54.510 52.037 -0.014 0.000 0.620 60 A CB -1.011 17.980 19.000 -0.015 0.000 0.822 60 A HN 1.080 nan 8.150 nan 0.000 0.443 61 S N -0.286 115.416 115.700 0.002 0.000 2.406 61 S HA -0.044 4.424 4.470 -0.004 0.000 0.228 61 S C 1.863 176.479 174.600 0.026 0.000 1.020 61 S CA 1.211 59.419 58.200 0.014 0.000 0.965 61 S CB -0.664 62.544 63.200 0.014 0.000 0.798 61 S HN 0.453 nan 8.310 nan 0.000 0.488 62 I N 1.828 122.411 120.570 0.022 0.000 2.202 62 I HA -0.130 4.037 4.170 -0.004 0.000 0.242 62 I C 3.023 179.166 176.117 0.043 0.000 1.091 62 I CA 1.325 62.648 61.300 0.039 0.000 1.368 62 I CB -0.549 37.465 38.000 0.024 0.000 1.058 62 I HN 0.442 nan 8.210 nan 0.000 0.410 63 S N 1.048 116.756 115.700 0.014 0.000 2.370 63 S HA -0.207 4.260 4.470 -0.004 0.000 0.226 63 S C 2.058 176.704 174.600 0.076 0.000 1.033 63 S CA 1.431 59.648 58.200 0.029 0.000 1.011 63 S CB -0.360 62.839 63.200 -0.002 0.000 0.852 63 S HN 0.321 nan 8.310 nan 0.000 0.457 64 L N 2.029 123.286 121.223 0.056 0.000 2.017 64 L HA 0.121 4.459 4.340 -0.004 0.000 0.208 64 L C 2.593 179.536 176.870 0.121 0.000 1.073 64 L CA 2.207 57.095 54.840 0.080 0.000 0.745 64 L CB -1.534 40.548 42.059 0.037 0.000 0.894 64 L HN 0.344 nan 8.230 nan 0.000 0.432 65 A N -1.159 121.712 122.820 0.086 0.000 1.908 65 A HA -0.297 4.020 4.320 -0.004 0.000 0.218 65 A C 2.232 179.868 177.584 0.087 0.000 1.181 65 A CA 2.055 54.139 52.037 0.079 0.000 0.627 65 A CB -0.643 18.395 19.000 0.063 0.000 0.818 65 A HN 0.670 nan 8.150 nan 0.000 0.445 66 Q N -2.213 117.650 119.800 0.105 0.000 2.050 66 Q HA -0.201 4.136 4.340 -0.004 0.000 0.202 66 Q C 2.034 178.083 176.000 0.082 0.000 0.980 66 Q CA 1.811 57.672 55.803 0.097 0.000 0.840 66 Q CB -0.352 28.458 28.738 0.119 0.000 0.898 66 Q HN 0.821 nan 8.270 nan 0.000 0.424 67 Y N 1.176 121.489 120.300 0.020 0.000 2.114 67 Y HA -0.272 4.274 4.550 -0.007 0.000 0.282 67 Y C 1.808 177.715 175.900 0.012 0.000 1.165 67 Y CA 1.556 59.664 58.100 0.014 0.000 1.148 67 Y CB -0.112 38.353 38.460 0.009 0.000 0.972 67 Y HN 0.049 nan 8.280 nan 0.000 0.504 68 L N -0.774 120.512 121.223 0.104 0.000 2.141 68 L HA -0.207 4.130 4.340 -0.004 0.000 0.209 68 L C 2.339 179.185 176.870 -0.041 0.000 1.094 68 L CA 1.169 56.032 54.840 0.037 0.000 0.763 68 L CB -0.517 41.593 42.059 0.085 0.000 0.908 68 L HN 0.282 nan 8.230 nan 0.000 0.437 69 I N 0.191 120.743 120.570 -0.030 0.000 2.142 69 I HA -0.319 3.849 4.170 -0.004 0.000 0.240 69 I C 2.111 178.181 176.117 -0.078 0.000 1.078 69 I CA 1.720 62.998 61.300 -0.037 0.000 1.343 69 I CB -0.411 37.582 38.000 -0.012 0.000 1.046 69 I HN 0.320 nan 8.210 nan 0.000 0.405 70 N N 0.670 119.294 118.700 -0.125 0.000 2.061 70 N HA -0.221 4.516 4.740 -0.004 0.000 0.193 70 N C 1.947 177.332 175.510 -0.208 0.000 1.030 70 N CA 1.283 54.229 53.050 -0.172 0.000 0.856 70 N CB -0.263 38.085 38.487 -0.232 0.000 1.023 70 N HN 0.363 nan 8.380 nan 0.000 0.424 71 A N 1.246 123.887 122.820 -0.299 0.000 1.933 71 A HA -0.137 4.180 4.320 -0.004 0.000 0.218 71 A C 2.150 179.669 177.584 -0.108 0.000 1.175 71 A CA 1.347 53.245 52.037 -0.230 0.000 0.628 71 A CB -0.439 18.425 19.000 -0.227 0.000 0.814 71 A HN 0.121 nan 8.150 nan 0.000 0.444 72 R N -0.097 120.354 120.500 -0.082 0.000 2.148 72 R HA 0.066 4.404 4.340 -0.004 0.000 0.227 72 R C 1.451 177.725 176.300 -0.044 0.000 1.103 72 R CA 1.140 57.212 56.100 -0.046 0.000 0.983 72 R CB -0.627 29.654 30.300 -0.031 0.000 0.874 72 R HN 0.518 nan 8.270 nan 0.000 0.451 73 L N 0.121 121.310 121.223 -0.056 0.000 2.591 73 L HA 0.167 4.505 4.340 -0.004 0.000 0.228 73 L C 0.264 177.108 176.870 -0.045 0.000 1.133 73 L CA -0.140 54.673 54.840 -0.046 0.000 0.880 73 L CB 0.048 42.079 42.059 -0.046 0.000 1.033 73 L HN 0.035 nan 8.230 nan 0.000 0.450 74 S N 0.000 115.669 115.700 -0.051 0.000 0.000 74 S HA 0.000 4.467 4.470 -0.004 0.000 0.000 74 S CA 0.000 58.175 58.200 -0.041 0.000 0.000 74 S CB 0.000 63.169 63.200 -0.051 0.000 0.000 74 S HN 0.000 nan 8.310 nan 0.000 0.000