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 1j05_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT MScRAGIFGV GFLHWYQQKP GQPPKLLIYR DATA SEQUENCE ASNLESGIPV RFSGTGSRTD FTLIIDPVEA DDVATYYcQQ TNEDPYTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 I N 0.827 121.400 120.570 0.005 0.000 2.379 2 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 2 I C 0.200 176.320 176.117 0.005 0.000 1.063 2 I CA -0.849 60.452 61.300 0.003 0.000 1.351 2 I CB 1.170 39.166 38.000 -0.008 0.000 1.410 2 I HN 0.143 nan 8.210 nan 0.000 0.505 3 V N 8.069 127.992 119.914 0.016 0.000 2.530 3 V HA 0.226 4.346 4.120 -0.000 0.000 0.282 3 V C 0.313 176.422 176.094 0.025 0.000 1.048 3 V CA -0.300 62.016 62.300 0.025 0.000 0.997 3 V CB 1.115 32.957 31.823 0.032 0.000 0.987 3 V HN 0.466 nan 8.190 nan 0.000 0.477 4 L N 4.690 125.929 121.223 0.027 0.000 2.307 4 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 4 L C 0.039 176.942 176.870 0.055 0.000 1.023 4 L CA -0.211 54.643 54.840 0.024 0.000 0.810 4 L CB 1.920 43.969 42.059 -0.017 0.000 1.231 4 L HN 0.574 nan 8.230 nan 0.000 0.423 5 T N 2.535 117.128 114.554 0.065 0.000 2.786 5 T HA 0.386 4.736 4.350 -0.000 0.000 0.283 5 T C -0.434 174.324 174.700 0.096 0.000 0.992 5 T CA -0.586 61.561 62.100 0.078 0.000 0.954 5 T CB 1.507 70.417 68.868 0.070 0.000 0.934 5 T HN 0.475 nan 8.240 nan 0.000 0.440 6 Q N 1.624 121.488 119.800 0.107 0.000 2.274 6 Q HA 0.714 5.054 4.340 -0.000 0.000 0.260 6 Q C -0.745 175.323 176.000 0.113 0.000 0.974 6 Q CA -0.773 55.110 55.803 0.134 0.000 0.876 6 Q CB 1.771 30.602 28.738 0.154 0.000 1.297 6 Q HN 0.599 nan 8.270 nan 0.000 0.446 7 S N 2.414 118.186 115.700 0.121 0.000 2.540 7 S HA 0.589 5.059 4.470 -0.000 0.000 0.275 7 S C -2.569 172.082 174.600 0.086 0.000 1.123 7 S CA -1.123 57.130 58.200 0.089 0.000 0.907 7 S CB 1.875 65.119 63.200 0.074 0.000 1.081 7 S HN 0.456 nan 8.310 nan 0.000 0.476 8 P HA 0.410 nan 4.420 nan 0.000 0.278 8 P C 0.367 177.699 177.300 0.052 0.000 1.266 8 P CA -0.557 62.572 63.100 0.049 0.000 0.807 8 P CB 0.849 32.568 31.700 0.031 0.000 1.094 9 A N 1.038 123.884 122.820 0.044 0.000 1.969 9 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 9 A C 1.023 178.628 177.584 0.035 0.000 1.169 9 A CA 1.669 53.731 52.037 0.041 0.000 0.635 9 A CB -0.908 18.114 19.000 0.037 0.000 0.810 9 A HN 0.741 nan 8.150 nan 0.000 0.445 10 S N -2.335 113.384 115.700 0.032 0.000 2.550 10 S HA 0.651 5.121 4.470 -0.000 0.000 0.270 10 S C -1.272 173.343 174.600 0.026 0.000 1.145 10 S CA -0.719 57.500 58.200 0.032 0.000 0.852 10 S CB 1.478 64.695 63.200 0.028 0.000 1.119 10 S HN 0.864 nan 8.310 nan 0.000 0.465 11 L N 1.163 122.401 121.223 0.025 0.000 2.436 11 L HA 0.915 5.255 4.340 -0.000 0.000 0.268 11 L C -0.865 176.011 176.870 0.011 0.000 0.974 11 L CA -0.470 54.376 54.840 0.011 0.000 0.826 11 L CB 1.692 43.750 42.059 -0.003 0.000 1.291 11 L HN 1.210 nan 8.230 nan 0.000 0.406 12 A N 4.919 127.741 122.820 0.003 0.000 2.318 12 A HA 0.832 5.152 4.320 -0.000 0.000 0.317 12 A C -0.963 176.616 177.584 -0.008 0.000 1.159 12 A CA -0.226 51.813 52.037 0.004 0.000 0.799 12 A CB 1.176 20.180 19.000 0.006 0.000 1.194 12 A HN 1.118 nan 8.150 nan 0.000 0.479 13 V N -0.111 119.796 119.914 -0.011 0.000 3.074 13 V HA 0.768 4.888 4.120 -0.000 0.000 0.314 13 V C 0.224 176.307 176.094 -0.018 0.000 1.117 13 V CA -0.829 61.457 62.300 -0.023 0.000 1.014 13 V CB 1.473 33.271 31.823 -0.042 0.000 1.057 13 V HN 0.706 nan 8.190 nan 0.000 0.438 14 S N 1.778 117.464 115.700 -0.023 0.000 2.580 14 S HA 0.530 5.000 4.470 -0.000 0.000 0.274 14 S C 0.029 174.614 174.600 -0.025 0.000 1.329 14 S CA -0.484 57.704 58.200 -0.020 0.000 1.036 14 S CB 0.646 63.834 63.200 -0.020 0.000 0.919 14 S HN 0.656 nan 8.310 nan 0.000 0.515 15 L N 2.474 123.686 121.223 -0.019 0.000 2.615 15 L HA 0.094 4.434 4.340 -0.000 0.000 0.284 15 L C 1.571 178.423 176.870 -0.030 0.000 1.237 15 L CA 0.909 55.736 54.840 -0.021 0.000 0.905 15 L CB -0.269 41.783 42.059 -0.012 0.000 1.149 15 L HN 1.102 nan 8.230 nan 0.000 0.499 16 G N 2.037 110.813 108.800 -0.040 0.000 2.225 16 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 16 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 16 G C 0.348 175.214 174.900 -0.056 0.000 0.988 16 G CA 0.009 45.082 45.100 -0.046 0.000 0.625 16 G HN 0.599 nan 8.290 nan 0.000 0.527 17 Q N -0.346 119.419 119.800 -0.058 0.000 2.222 17 Q HA 0.542 4.882 4.340 -0.000 0.000 0.211 17 Q C 0.619 176.565 176.000 -0.089 0.000 1.013 17 Q CA -0.679 55.086 55.803 -0.064 0.000 0.993 17 Q CB 0.827 29.532 28.738 -0.054 0.000 1.151 17 Q HN 0.388 nan 8.270 nan 0.000 0.544 18 R N -0.041 120.405 120.500 -0.090 0.000 2.297 18 R HA 0.534 4.874 4.340 -0.000 0.000 0.308 18 R C -1.505 174.721 176.300 -0.122 0.000 1.029 18 R CA -0.059 55.972 56.100 -0.115 0.000 0.929 18 R CB 0.728 30.969 30.300 -0.098 0.000 1.046 18 R HN 0.598 nan 8.270 nan 0.000 0.461 19 A N 2.889 125.609 122.820 -0.165 0.000 2.342 19 A HA 0.568 4.888 4.320 -0.000 0.000 0.323 19 A C -0.761 176.706 177.584 -0.195 0.000 1.125 19 A CA -0.609 51.327 52.037 -0.168 0.000 0.785 19 A CB 1.632 20.514 19.000 -0.197 0.000 1.221 19 A HN 0.834 nan 8.150 nan 0.000 0.463 20 T N 0.053 114.513 114.554 -0.156 0.000 2.909 20 T HA 0.769 5.119 4.350 -0.000 0.000 0.299 20 T C -0.467 174.160 174.700 -0.121 0.000 1.073 20 T CA -0.603 61.402 62.100 -0.159 0.000 0.999 20 T CB 1.343 70.143 68.868 -0.113 0.000 1.098 20 T HN 1.400 nan 8.240 nan 0.000 0.477 21 M N 0.333 119.854 119.600 -0.132 0.000 2.569 21 M HA 0.751 5.231 4.480 -0.000 0.000 0.279 21 M C -1.206 175.146 176.300 0.086 0.000 1.253 21 M CA -0.875 54.409 55.300 -0.026 0.000 0.867 21 M CB 2.162 34.749 32.600 -0.022 0.000 1.727 21 M HN 0.635 nan 8.290 nan 0.000 0.467 22 S N 0.679 116.492 115.700 0.188 0.000 2.501 22 S HA 0.724 5.194 4.470 -0.000 0.000 0.301 22 S C -1.303 173.521 174.600 0.373 0.000 1.096 22 S CA -0.490 57.867 58.200 0.262 0.000 1.063 22 S CB 1.482 64.774 63.200 0.154 0.000 1.042 22 S HN 0.874 nan 8.310 nan 0.000 0.494 23 c N 5.977 124.833 118.600 0.426 0.000 2.346 23 c HA 0.746 5.316 4.570 -0.000 0.000 0.326 23 c C -0.501 173.751 174.090 0.270 0.000 1.224 23 c CA -0.607 55.874 56.329 0.254 0.000 1.408 23 c CB 0.091 42.584 42.510 -0.029 0.000 2.089 23 c HN 1.070 nan 8.230 nan 0.000 0.456 24 R N 4.401 125.010 120.500 0.181 0.000 2.494 24 R HA 0.765 5.105 4.340 -0.000 0.000 0.305 24 R C -0.601 175.780 176.300 0.134 0.000 0.959 24 R CA -0.157 56.048 56.100 0.174 0.000 0.864 24 R CB 1.602 31.971 30.300 0.115 0.000 1.159 24 R HN 0.891 nan 8.270 nan 0.000 0.446 25 A N 2.151 125.067 122.820 0.159 0.000 2.312 25 A HA 0.464 4.784 4.320 -0.000 0.000 0.326 25 A C 0.785 178.415 177.584 0.078 0.000 1.172 25 A CA -0.485 51.615 52.037 0.104 0.000 0.821 25 A CB 1.473 20.551 19.000 0.131 0.000 1.166 25 A HN 0.951 nan 8.150 nan 0.000 0.493 26 G N 0.800 109.630 108.800 0.051 0.000 3.026 26 G HA2 0.362 4.321 3.960 -0.000 0.000 0.208 26 G HA3 0.362 4.321 3.960 -0.000 0.000 0.208 26 G C 0.131 175.053 174.900 0.036 0.000 1.169 26 G CA 0.403 45.527 45.100 0.041 0.000 0.788 26 G HN 0.484 nan 8.290 nan 0.000 0.533 27 I N 0.390 120.820 120.570 -0.234 0.000 2.529 27 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 27 I C -0.504 175.525 176.117 -0.146 0.000 1.088 27 I CA -0.997 60.027 61.300 -0.461 0.000 1.062 27 I CB 0.987 38.374 38.000 -1.022 0.000 1.218 27 I HN -0.009 nan 8.210 nan 0.000 0.442 28 F N 5.486 125.406 119.950 -0.050 0.000 2.907 28 F HA -0.202 4.325 4.527 -0.000 0.000 0.244 28 F C 1.542 177.363 175.800 0.035 0.000 1.007 28 F CA 1.294 59.295 58.000 0.001 0.000 0.872 28 F CB -1.964 37.046 39.000 0.017 0.000 0.767 28 F HN 0.896 nan 8.300 nan 0.000 0.837 29 G N -2.028 106.890 108.800 0.196 0.000 2.253 29 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.251 29 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.251 29 G C 0.054 175.052 174.900 0.164 0.000 0.998 29 G CA -0.021 45.169 45.100 0.150 0.000 0.621 29 G HN 0.753 nan 8.290 nan 0.000 0.524 30 V N 1.696 121.736 119.914 0.210 0.000 2.394 30 V HA 0.672 4.792 4.120 -0.000 0.000 0.282 30 V C 1.131 177.433 176.094 0.346 0.000 1.031 30 V CA -0.100 62.365 62.300 0.275 0.000 0.881 30 V CB 1.432 33.465 31.823 0.350 0.000 0.982 30 V HN 0.782 nan 8.190 nan 0.000 0.451 31 G N 3.646 112.649 108.800 0.339 0.000 2.358 31 G HA2 0.351 4.311 3.960 -0.000 0.000 0.273 31 G HA3 0.351 4.311 3.960 -0.000 0.000 0.273 31 G C -0.403 174.666 174.900 0.282 0.000 1.215 31 G CA -0.205 45.112 45.100 0.361 0.000 0.910 31 G HN 0.509 nan 8.290 nan 0.000 0.467 32 F N 3.375 123.247 119.950 -0.131 0.000 2.640 32 F HA 0.287 4.814 4.527 -0.000 0.000 0.354 32 F C 0.318 175.710 175.800 -0.680 0.000 1.213 32 F CA -0.900 56.949 58.000 -0.252 0.000 1.314 32 F CB 0.347 39.268 39.000 -0.131 0.000 1.679 32 F HN 0.094 nan 8.300 nan 0.000 0.622 33 L N 3.582 124.361 121.223 -0.741 0.000 2.372 33 L HA 0.421 4.761 4.340 -0.000 0.000 0.274 33 L C -1.052 175.277 176.870 -0.901 0.000 0.988 33 L CA -0.251 53.996 54.840 -0.988 0.000 0.833 33 L CB 0.919 42.188 42.059 -1.317 0.000 1.236 33 L HN 0.287 nan 8.230 nan 0.000 0.410 34 H N 2.882 121.722 119.070 -0.383 0.000 2.670 34 H HA 0.410 4.966 4.556 -0.000 0.000 0.361 34 H C -1.480 173.626 175.328 -0.369 0.000 1.169 34 H CA -0.505 55.369 56.048 -0.290 0.000 1.198 34 H CB 1.430 31.041 29.762 -0.251 0.000 1.700 34 H HN 0.549 nan 8.280 nan 0.000 0.542 35 W N 1.075 122.305 121.300 -0.116 0.000 2.656 35 W HA 0.421 5.081 4.660 -0.000 0.000 0.327 35 W C -1.012 175.375 176.519 -0.221 0.000 1.041 35 W CA -0.534 56.799 57.345 -0.020 0.000 1.229 35 W CB 1.079 30.578 29.460 0.064 0.000 1.397 35 W HN 0.389 nan 8.180 nan 0.000 0.479 36 Y N 1.151 121.721 120.300 0.451 0.000 2.485 36 Y HA 0.361 4.910 4.550 -0.000 0.000 0.345 36 Y C 0.015 176.073 175.900 0.264 0.000 0.998 36 Y CA -1.384 56.898 58.100 0.303 0.000 1.059 36 Y CB 1.996 40.612 38.460 0.260 0.000 1.234 36 Y HN 0.296 nan 8.280 nan 0.000 0.461 37 Q N 2.953 122.889 119.800 0.226 0.000 2.325 37 Q HA 0.296 4.636 4.340 -0.000 0.000 0.262 37 Q C -1.308 174.660 176.000 -0.054 0.000 0.968 37 Q CA -0.765 54.962 55.803 -0.126 0.000 0.877 37 Q CB 1.349 30.017 28.738 -0.116 0.000 1.253 37 Q HN 0.789 nan 8.270 nan 0.000 0.448 38 Q N 4.413 124.149 119.800 -0.105 0.000 2.381 38 Q HA 0.293 4.633 4.340 -0.000 0.000 0.263 38 Q C -1.149 174.816 176.000 -0.060 0.000 1.030 38 Q CA -0.460 55.340 55.803 -0.004 0.000 0.772 38 Q CB 1.061 29.879 28.738 0.133 0.000 1.232 38 Q HN 0.509 nan 8.270 nan 0.000 0.476 39 K N 3.585 123.958 120.400 -0.044 0.000 2.168 39 K HA 0.296 4.616 4.320 -0.000 0.000 0.258 39 K C -2.413 174.181 176.600 -0.009 0.000 1.010 39 K CA -1.661 54.609 56.287 -0.028 0.000 0.929 39 K CB 0.377 32.873 32.500 -0.008 0.000 0.998 39 K HN 0.417 nan 8.250 nan 0.000 0.479 40 P HA -0.024 nan 4.420 nan 0.000 0.267 40 P C 0.258 177.560 177.300 0.003 0.000 1.209 40 P CA 0.727 63.830 63.100 0.004 0.000 0.763 40 P CB 0.531 32.236 31.700 0.009 0.000 0.816 41 G N 1.835 110.635 108.800 0.001 0.000 2.155 41 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 41 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 41 G C -0.001 174.895 174.900 -0.007 0.000 0.983 41 G CA -0.087 45.011 45.100 -0.004 0.000 0.676 41 G HN 0.573 nan 8.290 nan 0.000 0.528 42 Q N -0.044 119.752 119.800 -0.007 0.000 2.416 42 Q HA 0.590 4.930 4.340 -0.000 0.000 0.279 42 Q C -2.389 173.601 176.000 -0.017 0.000 1.101 42 Q CA -2.097 53.700 55.803 -0.009 0.000 0.830 42 Q CB 2.394 31.130 28.738 -0.003 0.000 1.402 42 Q HN 0.216 nan 8.270 nan 0.000 0.445 43 P HA 0.202 nan 4.420 nan 0.000 0.274 43 P C -2.584 174.707 177.300 -0.015 0.000 1.246 43 P CA -1.404 61.676 63.100 -0.034 0.000 0.795 43 P CB -0.472 31.210 31.700 -0.029 0.000 1.006 44 P HA 0.145 nan 4.420 nan 0.000 0.268 44 P C -0.337 177.033 177.300 0.116 0.000 1.208 44 P CA 0.358 63.479 63.100 0.035 0.000 0.777 44 P CB 0.342 31.981 31.700 -0.102 0.000 0.875 45 K N 2.549 123.065 120.400 0.194 0.000 2.426 45 K HA 0.384 4.704 4.320 -0.000 0.000 0.254 45 K C -1.080 175.651 176.600 0.219 0.000 0.936 45 K CA -1.002 55.383 56.287 0.165 0.000 0.801 45 K CB 0.921 33.456 32.500 0.059 0.000 1.139 45 K HN 0.244 nan 8.250 nan 0.000 0.424 46 L N 5.961 127.280 121.223 0.161 0.000 2.410 46 L HA 0.123 4.463 4.340 -0.000 0.000 0.273 46 L C 0.139 176.954 176.870 -0.091 0.000 1.144 46 L CA 0.520 55.316 54.840 -0.073 0.000 0.863 46 L CB 0.409 42.425 42.059 -0.071 0.000 1.140 46 L HN 0.864 nan 8.230 nan 0.000 0.463 47 L N 5.288 126.437 121.223 -0.124 0.000 2.262 47 L HA 0.310 4.650 4.340 -0.000 0.000 0.197 47 L C 0.255 177.083 176.870 -0.071 0.000 1.073 47 L CA 0.353 55.112 54.840 -0.135 0.000 0.800 47 L CB 0.031 42.008 42.059 -0.136 0.000 0.987 47 L HN 0.470 nan 8.230 nan 0.000 0.470 48 I N -0.609 119.958 120.570 -0.005 0.000 2.607 48 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 48 I C -1.373 174.790 176.117 0.077 0.000 1.129 48 I CA -0.859 60.452 61.300 0.018 0.000 1.042 48 I CB 2.301 40.356 38.000 0.093 0.000 1.242 48 I HN -0.037 nan 8.210 nan 0.000 0.421 49 Y N 2.752 123.061 120.300 0.015 0.000 2.509 49 Y HA 0.688 5.238 4.550 0.000 0.000 0.341 49 Y C 0.411 176.375 175.900 0.106 0.000 1.038 49 Y CA -1.696 56.445 58.100 0.068 0.000 1.089 49 Y CB 0.936 39.294 38.460 -0.170 0.000 1.241 49 Y HN 0.517 nan 8.280 nan 0.000 0.468 50 R N 1.944 122.635 120.500 0.319 0.000 3.251 50 R HA -0.215 4.124 4.340 -0.000 0.000 0.249 50 R C 0.819 177.150 176.300 0.052 0.000 0.949 50 R CA 0.661 56.802 56.100 0.068 0.000 0.645 50 R CB -1.714 28.616 30.300 0.051 0.000 1.065 50 R HN 1.567 nan 8.270 nan 0.000 0.452 51 A N -1.770 121.095 122.820 0.074 0.000 2.617 51 A HA -0.377 3.943 4.320 -0.000 0.000 0.236 51 A C 1.297 178.994 177.584 0.189 0.000 0.551 51 A CA 2.274 54.437 52.037 0.210 0.000 1.144 51 A CB -1.834 17.358 19.000 0.321 0.000 1.384 51 A HN 1.269 nan 8.150 nan 0.000 0.694 52 S N -1.444 114.282 115.700 0.044 0.000 2.911 52 S HA 0.281 4.751 4.470 -0.000 0.000 0.261 52 S C -0.217 174.307 174.600 -0.125 0.000 1.021 52 S CA 0.214 58.412 58.200 -0.004 0.000 1.222 52 S CB -0.161 63.051 63.200 0.020 0.000 1.171 52 S HN 0.625 nan 8.310 nan 0.000 0.669 53 N N 2.783 121.294 118.700 -0.314 0.000 2.414 53 N HA 0.300 5.040 4.740 -0.000 0.000 0.256 53 N C -0.908 174.298 175.510 -0.507 0.000 1.029 53 N CA -0.367 52.364 53.050 -0.531 0.000 0.948 53 N CB 1.146 38.962 38.487 -1.118 0.000 1.102 53 N HN 0.258 nan 8.380 nan 0.000 0.496 54 L N 1.806 122.891 121.223 -0.229 0.000 2.416 54 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 54 L C 0.999 177.856 176.870 -0.022 0.000 1.161 54 L CA 0.090 54.866 54.840 -0.107 0.000 0.845 54 L CB 0.396 42.434 42.059 -0.036 0.000 1.119 54 L HN 0.522 nan 8.230 nan 0.000 0.464 55 E N 2.193 122.422 120.200 0.048 0.000 2.398 55 E HA -0.008 4.342 4.350 -0.000 0.000 0.263 55 E C -0.054 176.581 176.600 0.058 0.000 1.046 55 E CA 0.113 56.591 56.400 0.131 0.000 0.908 55 E CB 0.800 30.551 29.700 0.084 0.000 0.963 55 E HN 0.506 nan 8.360 nan 0.000 0.431 56 S N 2.719 118.456 115.700 0.062 0.000 2.563 56 S HA 0.339 4.809 4.470 -0.000 0.000 0.294 56 S C 1.021 175.630 174.600 0.015 0.000 1.279 56 S CA 1.081 59.300 58.200 0.033 0.000 1.069 56 S CB -0.406 62.812 63.200 0.029 0.000 0.828 56 S HN 0.983 nan 8.310 nan 0.000 0.497 57 G N 3.961 112.768 108.800 0.012 0.000 2.213 57 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.226 57 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.226 57 G C 0.061 174.959 174.900 -0.003 0.000 0.992 57 G CA -0.051 45.053 45.100 0.006 0.000 0.632 57 G HN 0.655 nan 8.290 nan 0.000 0.511 58 I N 3.572 124.131 120.570 -0.019 0.000 2.371 58 I HA 0.316 4.485 4.170 -0.000 0.000 0.290 58 I C -1.358 174.779 176.117 0.033 0.000 1.028 58 I CA -2.740 58.526 61.300 -0.057 0.000 1.345 58 I CB 0.436 38.353 38.000 -0.139 0.000 1.407 58 I HN 0.013 nan 8.210 nan 0.000 0.501 59 P HA 0.064 nan 4.420 nan 0.000 0.272 59 P C 0.887 178.304 177.300 0.196 0.000 1.230 59 P CA -0.224 62.969 63.100 0.156 0.000 0.788 59 P CB 1.018 32.832 31.700 0.190 0.000 0.949 60 V N -0.120 119.858 119.914 0.106 0.000 3.510 60 V HA -0.116 4.004 4.120 -0.000 0.000 0.270 60 V C 2.095 178.218 176.094 0.049 0.000 1.201 60 V CA 0.812 63.156 62.300 0.073 0.000 1.166 60 V CB -1.544 30.298 31.823 0.032 0.000 0.825 60 V HN 0.538 nan 8.190 nan 0.000 0.484 61 R N -0.388 120.135 120.500 0.040 0.000 2.285 61 R HA 0.031 4.371 4.340 -0.000 0.000 0.213 61 R C 0.125 176.293 176.300 -0.220 0.000 1.068 61 R CA 0.580 56.617 56.100 -0.105 0.000 1.004 61 R CB -0.566 29.629 30.300 -0.175 0.000 0.873 61 R HN 0.498 nan 8.270 nan 0.000 0.467 62 F N 2.002 121.910 119.950 -0.070 0.000 2.394 62 F HA 0.285 4.812 4.527 -0.000 0.000 0.340 62 F C 0.675 176.409 175.800 -0.110 0.000 1.105 62 F CA -0.172 57.766 58.000 -0.103 0.000 1.124 62 F CB 1.631 40.584 39.000 -0.078 0.000 1.145 62 F HN 0.078 nan 8.300 nan 0.000 0.505 63 S N 1.146 116.848 115.700 0.002 0.000 2.596 63 S HA 0.936 5.406 4.470 -0.000 0.000 0.270 63 S C -0.810 173.729 174.600 -0.102 0.000 1.155 63 S CA -0.800 57.380 58.200 -0.034 0.000 0.827 63 S CB 1.744 64.916 63.200 -0.046 0.000 1.130 63 S HN 0.971 nan 8.310 nan 0.000 0.467 64 G N 0.373 109.137 108.800 -0.059 0.000 2.667 64 G HA2 0.734 4.694 3.960 -0.000 0.000 0.298 64 G HA3 0.734 4.694 3.960 -0.000 0.000 0.298 64 G C -0.728 174.208 174.900 0.061 0.000 1.377 64 G CA -0.288 44.792 45.100 -0.032 0.000 0.964 64 G HN 1.280 nan 8.290 nan 0.000 0.493 65 T N -2.100 112.523 114.554 0.115 0.000 2.887 65 T HA 0.954 5.304 4.350 -0.000 0.000 0.292 65 T C 0.184 174.991 174.700 0.179 0.000 1.087 65 T CA -0.273 61.892 62.100 0.110 0.000 1.009 65 T CB 1.962 70.850 68.868 0.034 0.000 1.203 65 T HN 2.464 nan 8.240 nan 0.000 0.518 66 G N 0.075 108.904 108.800 0.048 0.000 2.362 66 G HA2 0.472 4.432 3.960 -0.000 0.000 0.656 66 G HA3 0.472 4.432 3.960 -0.000 0.000 0.656 66 G C -0.611 174.174 174.900 -0.191 0.000 1.376 66 G CA -0.041 44.934 45.100 -0.208 0.000 0.971 66 G HN 2.106 nan 8.290 nan 0.000 0.636 67 S N -0.645 114.740 115.700 -0.526 0.000 2.672 67 S HA 0.856 5.326 4.470 -0.000 0.000 0.271 67 S C 0.939 175.343 174.600 -0.327 0.000 1.171 67 S CA 0.407 58.496 58.200 -0.184 0.000 0.817 67 S CB 1.740 64.914 63.200 -0.043 0.000 1.150 67 S HN 1.928 nan 8.310 nan 0.000 0.478 68 R N -0.156 120.352 120.500 0.014 0.000 3.736 68 R HA -0.289 4.051 4.340 -0.000 0.000 0.347 68 R C 1.429 177.802 176.300 0.121 0.000 0.518 68 R CA 2.710 58.837 56.100 0.046 0.000 1.088 68 R CB -2.448 27.833 30.300 -0.030 0.000 0.808 68 R HN 1.117 nan 8.270 nan 0.000 0.532 69 T N -2.988 111.535 114.554 -0.051 0.000 2.986 69 T HA 0.218 4.568 4.350 -0.000 0.000 0.264 69 T C -0.218 174.497 174.700 0.025 0.000 0.964 69 T CA -0.216 61.944 62.100 0.101 0.000 0.895 69 T CB 0.602 69.504 68.868 0.056 0.000 1.163 69 T HN 0.266 nan 8.240 nan 0.000 0.517 70 D N 1.133 121.323 120.400 -0.351 0.000 2.471 70 D HA 0.499 5.139 4.640 -0.000 0.000 0.245 70 D C -1.415 174.605 176.300 -0.466 0.000 1.116 70 D CA -0.265 53.603 54.000 -0.219 0.000 0.853 70 D CB 1.399 42.118 40.800 -0.134 0.000 1.123 70 D HN 0.213 nan 8.370 nan 0.000 0.540 71 F N 0.254 120.280 119.950 0.126 0.000 2.579 71 F HA 0.490 5.017 4.527 -0.000 0.000 0.324 71 F C 0.614 176.602 175.800 0.313 0.000 1.058 71 F CA -0.523 57.609 58.000 0.219 0.000 0.944 71 F CB 2.266 41.408 39.000 0.236 0.000 1.245 71 F HN -0.092 nan 8.300 nan 0.000 0.477 72 T N 2.565 117.402 114.554 0.472 0.000 2.971 72 T HA 0.509 4.859 4.350 -0.000 0.000 0.304 72 T C -1.685 172.960 174.700 -0.091 0.000 1.038 72 T CA -0.474 61.749 62.100 0.205 0.000 1.007 72 T CB 1.846 70.749 68.868 0.058 0.000 1.055 72 T HN 0.438 nan 8.240 nan 0.000 0.451 73 L N 3.695 124.581 121.223 -0.562 0.000 2.307 73 L HA 0.788 5.128 4.340 -0.000 0.000 0.284 73 L C -1.554 175.020 176.870 -0.494 0.000 1.023 73 L CA -0.529 53.754 54.840 -0.928 0.000 0.810 73 L CB 0.717 41.702 42.059 -1.789 0.000 1.231 73 L HN 0.587 nan 8.230 nan 0.000 0.423 74 I N 5.888 126.237 120.570 -0.370 0.000 2.509 74 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 74 I C -0.689 175.220 176.117 -0.346 0.000 1.020 74 I CA -0.123 61.004 61.300 -0.290 0.000 1.088 74 I CB 1.860 39.741 38.000 -0.197 0.000 1.267 74 I HN 0.406 nan 8.210 nan 0.000 0.430 75 I N 4.891 125.222 120.570 -0.398 0.000 2.439 75 I HA 0.476 4.646 4.170 -0.000 0.000 0.285 75 I C -1.291 174.601 176.117 -0.376 0.000 1.021 75 I CA -0.320 60.647 61.300 -0.556 0.000 1.091 75 I CB 1.656 39.240 38.000 -0.692 0.000 1.242 75 I HN 0.446 nan 8.210 nan 0.000 0.439 76 D N 8.649 128.849 120.400 -0.333 0.000 2.591 76 D HA 0.321 4.961 4.640 -0.000 0.000 0.222 76 D C -2.866 173.330 176.300 -0.174 0.000 1.360 76 D CA -1.187 52.685 54.000 -0.213 0.000 0.967 76 D CB 2.940 43.643 40.800 -0.162 0.000 1.456 76 D HN 0.107 nan 8.370 nan 0.000 0.588 77 P HA 0.245 nan 4.420 nan 0.000 0.281 77 P C -0.159 177.038 177.300 -0.171 0.000 1.249 77 P CA -0.564 62.455 63.100 -0.135 0.000 0.810 77 P CB 1.189 32.837 31.700 -0.087 0.000 1.008 78 V N 3.236 123.057 119.914 -0.155 0.000 2.637 78 V HA 0.086 4.206 4.120 -0.000 0.000 0.296 78 V C 0.851 176.899 176.094 -0.077 0.000 1.046 78 V CA 0.523 62.738 62.300 -0.142 0.000 1.066 78 V CB 0.042 31.797 31.823 -0.113 0.000 0.968 78 V HN 0.555 nan 8.190 nan 0.000 0.483 79 E N 2.368 122.541 120.200 -0.046 0.000 2.320 79 E HA 0.567 4.917 4.350 -0.000 0.000 0.264 79 E C 0.865 177.481 176.600 0.026 0.000 0.923 79 E CA -0.333 56.065 56.400 -0.004 0.000 0.796 79 E CB 1.972 31.680 29.700 0.014 0.000 1.262 79 E HN 0.535 nan 8.360 nan 0.000 0.428 80 A N 1.108 123.945 122.820 0.029 0.000 2.024 80 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 80 A C 1.176 178.796 177.584 0.059 0.000 1.164 80 A CA 1.594 53.654 52.037 0.038 0.000 0.643 80 A CB -0.285 18.732 19.000 0.029 0.000 0.806 80 A HN 0.424 nan 8.150 nan 0.000 0.451 81 D N 0.437 120.881 120.400 0.073 0.000 2.310 81 D HA -0.083 4.557 4.640 -0.000 0.000 0.212 81 D C 0.456 176.837 176.300 0.135 0.000 0.965 81 D CA 0.910 54.966 54.000 0.092 0.000 0.879 81 D CB -0.251 40.609 40.800 0.101 0.000 0.921 81 D HN 0.412 nan 8.370 nan 0.000 0.510 82 D N 0.090 120.588 120.400 0.162 0.000 2.340 82 D HA -0.004 4.636 4.640 -0.000 0.000 0.220 82 D C 0.304 176.762 176.300 0.262 0.000 1.039 82 D CA 0.000 54.164 54.000 0.273 0.000 0.866 82 D CB 0.442 41.383 40.800 0.235 0.000 0.913 82 D HN 0.011 nan 8.370 nan 0.000 0.523 83 V N 1.307 121.311 119.914 0.151 0.000 2.509 83 V HA 0.372 4.492 4.120 -0.000 0.000 0.297 83 V C 0.628 176.769 176.094 0.079 0.000 1.014 83 V CA 0.228 62.599 62.300 0.119 0.000 1.127 83 V CB -0.085 31.780 31.823 0.070 0.000 0.925 83 V HN 0.292 nan 8.190 nan 0.000 0.480 84 A N 4.389 127.248 122.820 0.065 0.000 2.489 84 A HA 0.637 4.957 4.320 -0.000 0.000 0.293 84 A C -0.502 177.015 177.584 -0.112 0.000 1.004 84 A CA -0.668 51.310 52.037 -0.098 0.000 0.626 84 A CB 0.925 19.724 19.000 -0.334 0.000 1.345 84 A HN 0.529 nan 8.150 nan 0.000 0.447 85 T N 1.422 115.860 114.554 -0.194 0.000 2.767 85 T HA 0.585 4.935 4.350 -0.000 0.000 0.288 85 T C -1.174 173.279 174.700 -0.412 0.000 0.963 85 T CA 0.427 62.397 62.100 -0.218 0.000 1.019 85 T CB 0.054 68.799 68.868 -0.206 0.000 0.923 85 T HN 0.338 nan 8.240 nan 0.000 0.468 86 Y N 2.247 122.474 120.300 -0.123 0.000 2.330 86 Y HA 0.486 5.036 4.550 -0.000 0.000 0.336 86 Y C -0.349 175.536 175.900 -0.024 0.000 1.036 86 Y CA -0.802 57.342 58.100 0.073 0.000 1.125 86 Y CB 0.821 39.400 38.460 0.198 0.000 1.194 86 Y HN 0.569 nan 8.280 nan 0.000 0.469 87 Y N 1.745 122.318 120.300 0.455 0.000 2.409 87 Y HA 0.520 5.070 4.550 -0.000 0.000 0.343 87 Y C 0.066 176.139 175.900 0.288 0.000 0.973 87 Y CA -1.481 56.827 58.100 0.346 0.000 1.064 87 Y CB 1.324 39.942 38.460 0.264 0.000 1.207 87 Y HN 0.720 nan 8.280 nan 0.000 0.452 88 c N 1.628 120.289 118.600 0.102 0.000 2.364 88 c HA 0.814 5.384 4.570 -0.000 0.000 0.356 88 c C -0.492 173.564 174.090 -0.056 0.000 1.201 88 c CA -0.697 55.406 56.329 -0.377 0.000 2.227 88 c CB 1.092 42.994 42.510 -1.012 0.000 2.387 88 c HN 0.899 nan 8.230 nan 0.000 0.546 89 Q N 1.205 120.895 119.800 -0.183 0.000 2.345 89 Q HA 0.531 4.871 4.340 -0.000 0.000 0.275 89 Q C -1.449 174.305 176.000 -0.410 0.000 1.063 89 Q CA -0.169 55.465 55.803 -0.283 0.000 0.819 89 Q CB 2.187 30.823 28.738 -0.169 0.000 1.356 89 Q HN 0.933 nan 8.270 nan 0.000 0.418 90 Q N 0.415 119.974 119.800 -0.401 0.000 2.274 90 Q HA 0.513 4.852 4.340 -0.000 0.000 0.260 90 Q C -0.379 175.422 176.000 -0.332 0.000 0.974 90 Q CA -0.447 55.130 55.803 -0.377 0.000 0.876 90 Q CB 1.781 30.362 28.738 -0.261 0.000 1.297 90 Q HN 0.608 nan 8.270 nan 0.000 0.446 91 T N -2.072 112.324 114.554 -0.264 0.000 3.252 91 T HA 0.145 4.495 4.350 -0.000 0.000 0.286 91 T C 0.681 175.428 174.700 0.079 0.000 1.013 91 T CA -0.167 61.734 62.100 -0.331 0.000 0.914 91 T CB -0.211 68.377 68.868 -0.468 0.000 1.131 91 T HN 0.700 nan 8.240 nan 0.000 0.529 92 N N 2.805 121.540 118.700 0.059 0.000 2.149 92 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 92 N C 0.466 175.980 175.510 0.007 0.000 1.019 92 N CA 1.418 54.456 53.050 -0.020 0.000 0.857 92 N CB 0.217 38.658 38.487 -0.077 0.000 0.997 92 N HN 0.918 nan 8.380 nan 0.000 0.426 93 E N -0.609 119.640 120.200 0.082 0.000 2.392 93 E HA 0.259 4.609 4.350 -0.000 0.000 0.279 93 E C -1.737 174.958 176.600 0.158 0.000 0.964 93 E CA -0.941 55.513 56.400 0.089 0.000 0.777 93 E CB 0.947 30.656 29.700 0.015 0.000 1.249 93 E HN -0.160 nan 8.360 nan 0.000 0.449 94 D N 2.972 123.409 120.400 0.061 0.000 2.382 94 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 94 D C -1.899 174.381 176.300 -0.034 0.000 1.120 94 D CA -0.956 53.002 54.000 -0.069 0.000 0.890 94 D CB 0.721 41.429 40.800 -0.152 0.000 1.201 94 D HN 0.299 nan 8.370 nan 0.000 0.433 95 P HA 0.130 nan 4.420 nan 0.000 0.284 95 P C -0.541 176.777 177.300 0.030 0.000 1.253 95 P CA -0.485 62.566 63.100 -0.082 0.000 0.800 95 P CB 0.376 32.045 31.700 -0.051 0.000 0.961 96 Y N 1.022 121.273 120.300 -0.082 0.000 2.712 96 Y HA 0.209 4.759 4.550 -0.000 0.000 0.333 96 Y C 1.593 177.362 175.900 -0.218 0.000 1.225 96 Y CA 0.002 58.001 58.100 -0.169 0.000 1.499 96 Y CB -0.559 37.777 38.460 -0.206 0.000 1.288 96 Y HN 0.362 nan 8.280 nan 0.000 0.575 97 T N 0.304 114.776 114.554 -0.137 0.000 2.906 97 T HA 0.817 5.167 4.350 -0.000 0.000 0.295 97 T C -1.069 173.435 174.700 -0.327 0.000 1.075 97 T CA -0.945 61.079 62.100 -0.126 0.000 1.005 97 T CB 1.651 70.506 68.868 -0.022 0.000 1.136 97 T HN 0.191 nan 8.240 nan 0.000 0.498 98 F N -0.069 119.874 119.950 -0.012 0.000 2.546 98 F HA 0.690 5.217 4.527 -0.000 0.000 0.320 98 F C 1.101 176.919 175.800 0.030 0.000 1.076 98 F CA -0.746 57.246 58.000 -0.014 0.000 0.928 98 F CB 1.950 40.908 39.000 -0.069 0.000 1.189 98 F HN 1.025 nan 8.300 nan 0.000 0.465 99 G N 0.196 109.145 108.800 0.249 0.000 2.634 99 G HA2 0.361 4.321 3.960 -0.000 0.000 0.255 99 G HA3 0.361 4.321 3.960 -0.000 0.000 0.255 99 G C 0.999 176.085 174.900 0.311 0.000 1.205 99 G CA -0.215 45.009 45.100 0.207 0.000 0.884 99 G HN 0.968 nan 8.290 nan 0.000 0.549 100 G N -1.167 107.764 108.800 0.219 0.000 2.625 100 G HA2 0.453 4.413 3.960 -0.000 0.000 0.214 100 G HA3 0.453 4.413 3.960 -0.000 0.000 0.214 100 G C 1.008 176.027 174.900 0.200 0.000 1.132 100 G CA 0.976 46.204 45.100 0.214 0.000 0.782 100 G HN 1.992 nan 8.290 nan 0.000 0.538 101 G N -1.895 106.958 108.800 0.088 0.000 2.785 101 G HA2 0.114 4.074 3.960 -0.000 0.000 0.686 101 G HA3 0.114 4.074 3.960 -0.000 0.000 0.686 101 G C -0.550 174.295 174.900 -0.092 0.000 1.155 101 G CA -0.369 44.538 45.100 -0.321 0.000 0.760 101 G HN 0.561 nan 8.290 nan 0.000 0.624 102 T N 2.194 116.717 114.554 -0.050 0.000 2.791 102 T HA 0.495 4.845 4.350 -0.000 0.000 0.288 102 T C 0.343 175.084 174.700 0.068 0.000 0.999 102 T CA -0.522 61.611 62.100 0.055 0.000 0.952 102 T CB 1.383 70.329 68.868 0.129 0.000 0.938 102 T HN 0.705 nan 8.240 nan 0.000 0.444 103 K N 3.888 124.312 120.400 0.041 0.000 2.285 103 K HA 0.419 4.739 4.320 -0.000 0.000 0.286 103 K C -0.707 175.950 176.600 0.094 0.000 1.072 103 K CA -0.741 55.579 56.287 0.055 0.000 0.913 103 K CB 0.383 32.898 32.500 0.024 0.000 1.067 103 K HN 0.307 nan 8.250 nan 0.000 0.479 104 L N 4.467 125.787 121.223 0.162 0.000 2.275 104 L HA 0.356 4.696 4.340 -0.000 0.000 0.288 104 L C -1.057 175.875 176.870 0.104 0.000 1.046 104 L CA 0.288 55.215 54.840 0.146 0.000 0.805 104 L CB 1.168 43.374 42.059 0.244 0.000 1.193 104 L HN 0.712 nan 8.230 nan 0.000 0.426 105 E N 4.311 124.547 120.200 0.061 0.000 2.312 105 E HA 0.474 4.824 4.350 -0.000 0.000 0.267 105 E C -1.276 175.343 176.600 0.031 0.000 0.894 105 E CA -0.939 55.488 56.400 0.045 0.000 0.773 105 E CB 2.862 32.581 29.700 0.033 0.000 1.241 105 E HN 0.601 nan 8.360 nan 0.000 0.432 106 I N 0.242 120.828 120.570 0.028 0.000 2.392 106 I HA 0.291 4.461 4.170 -0.000 0.000 0.295 106 I C -0.603 175.521 176.117 0.011 0.000 0.985 106 I CA -0.331 60.978 61.300 0.015 0.000 1.221 106 I CB 0.739 38.748 38.000 0.015 0.000 1.366 106 I HN 0.374 nan 8.210 nan 0.000 0.467 107 K N 0.000 120.403 120.400 0.005 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.289 56.287 0.003 0.000 0.838 107 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543