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 1hwu_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKQVTAIIKP FKLDEVRESL AEVGVTGLTV TEVKGXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXPKVK IEVVVDDKVV EQAVDAIIKA ARTGKIGDGK IFVQEVEQVI DATA SEQUENCE RIRTGETGPD AV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 2.291 122.696 120.400 0.009 0.000 2.578 2 K HA 0.352 4.672 4.320 0.000 0.000 0.250 2 K C -1.512 175.098 176.600 0.016 0.000 0.955 2 K CA -0.604 55.691 56.287 0.013 0.000 0.825 2 K CB 2.266 34.774 32.500 0.013 0.000 1.151 2 K HN 0.787 nan 8.250 nan 0.000 0.432 3 Q N 2.276 122.089 119.800 0.021 0.000 2.296 3 Q HA 0.234 4.574 4.340 0.000 0.000 0.262 3 Q C -0.906 175.116 176.000 0.038 0.000 0.981 3 Q CA -0.257 55.562 55.803 0.026 0.000 0.905 3 Q CB 0.828 29.583 28.738 0.029 0.000 1.186 3 Q HN 0.286 nan 8.270 nan 0.000 0.399 4 V N 4.488 124.421 119.914 0.031 0.000 2.384 4 V HA 0.401 4.521 4.120 0.000 0.000 0.287 4 V C -0.349 175.766 176.094 0.034 0.000 1.020 4 V CA -0.568 61.749 62.300 0.029 0.000 0.850 4 V CB 1.823 33.650 31.823 0.006 0.000 0.987 4 V HN 0.861 nan 8.190 nan 0.000 0.436 5 T N 4.264 118.853 114.554 0.058 0.000 2.824 5 T HA 0.790 5.140 4.350 0.000 0.000 0.282 5 T C -0.241 174.445 174.700 -0.023 0.000 0.993 5 T CA -0.342 61.801 62.100 0.071 0.000 0.967 5 T CB 1.726 70.721 68.868 0.212 0.000 0.960 5 T HN 0.914 nan 8.240 nan 0.000 0.441 6 A N 3.318 126.111 122.820 -0.045 0.000 2.386 6 A HA 0.828 5.148 4.320 0.000 0.000 0.311 6 A C -1.087 176.448 177.584 -0.082 0.000 1.068 6 A CA -0.740 51.221 52.037 -0.125 0.000 0.743 6 A CB 0.969 19.901 19.000 -0.112 0.000 1.258 6 A HN 0.696 nan 8.150 nan 0.000 0.429 7 I N 3.553 124.056 120.570 -0.112 0.000 2.382 7 I HA 0.481 4.651 4.170 0.000 0.000 0.286 7 I C -0.215 175.857 176.117 -0.074 0.000 1.002 7 I CA -0.129 61.141 61.300 -0.051 0.000 1.135 7 I CB 0.504 38.507 38.000 0.005 0.000 1.288 7 I HN 0.745 nan 8.210 nan 0.000 0.448 8 I N 2.618 123.146 120.570 -0.069 0.000 3.264 8 I HA 0.593 4.763 4.170 0.000 0.000 0.315 8 I C -0.462 175.600 176.117 -0.092 0.000 1.154 8 I CA -1.270 59.972 61.300 -0.097 0.000 0.962 8 I CB 1.970 39.892 38.000 -0.129 0.000 1.265 8 I HN 0.240 nan 8.210 nan 0.000 0.463 9 K N 2.067 122.385 120.400 -0.136 0.000 2.270 9 K HA 0.307 4.627 4.320 0.000 0.000 0.276 9 K C -1.947 174.544 176.600 -0.182 0.000 1.023 9 K CA -1.195 55.023 56.287 -0.115 0.000 0.955 9 K CB 0.683 33.115 32.500 -0.113 0.000 0.975 9 K HN 0.344 nan 8.250 nan 0.000 0.471 10 P HA -0.225 nan 4.420 nan 0.000 0.216 10 P C 0.978 178.272 177.300 -0.010 0.000 1.157 10 P CA 1.423 64.519 63.100 -0.007 0.000 0.880 10 P CB -0.025 31.710 31.700 0.058 0.000 0.791 11 F N -0.961 118.987 119.950 -0.003 0.000 2.451 11 F HA 0.037 4.564 4.527 0.000 0.000 0.299 11 F C 1.390 177.187 175.800 -0.005 0.000 1.101 11 F CA 0.968 58.966 58.000 -0.004 0.000 1.436 11 F CB -0.936 38.062 39.000 -0.003 0.000 1.074 11 F HN -0.264 nan 8.300 nan 0.000 0.553 12 K N 1.449 121.364 120.400 -0.809 0.000 2.487 12 K HA 0.078 4.398 4.320 0.000 0.000 0.192 12 K C 2.124 178.587 176.600 -0.228 0.000 1.027 12 K CA 0.065 56.028 56.287 -0.539 0.000 1.054 12 K CB -0.391 31.766 32.500 -0.571 0.000 0.824 12 K HN 0.436 nan 8.250 nan 0.000 0.510 13 L N 1.322 122.451 121.223 -0.156 0.000 1.978 13 L HA -0.311 4.029 4.340 0.000 0.000 0.218 13 L C 1.713 178.550 176.870 -0.055 0.000 1.075 13 L CA 2.213 57.002 54.840 -0.084 0.000 0.767 13 L CB -0.431 41.599 42.059 -0.047 0.000 0.890 13 L HN 0.212 nan 8.230 nan 0.000 0.434 14 D N -0.830 119.552 120.400 -0.031 0.000 2.144 14 D HA -0.261 4.379 4.640 0.000 0.000 0.199 14 D C 2.154 178.442 176.300 -0.020 0.000 0.984 14 D CA 1.343 55.334 54.000 -0.014 0.000 0.834 14 D CB 0.121 40.925 40.800 0.007 0.000 0.955 14 D HN 0.383 nan 8.370 nan 0.000 0.465 15 E N -0.663 119.520 120.200 -0.029 0.000 2.106 15 E HA -0.138 4.212 4.350 0.000 0.000 0.192 15 E C 2.002 178.579 176.600 -0.038 0.000 0.984 15 E CA 0.695 57.078 56.400 -0.027 0.000 0.806 15 E CB 0.203 29.886 29.700 -0.029 0.000 0.750 15 E HN 0.147 nan 8.360 nan 0.000 0.458 16 V N 1.917 121.796 119.914 -0.058 0.000 2.358 16 V HA -0.245 3.875 4.120 0.000 0.000 0.246 16 V C 2.623 178.694 176.094 -0.038 0.000 1.047 16 V CA 1.930 64.197 62.300 -0.055 0.000 1.035 16 V CB -0.707 31.073 31.823 -0.071 0.000 0.658 16 V HN 0.324 nan 8.190 nan 0.000 0.452 17 R N 0.862 121.343 120.500 -0.032 0.000 2.083 17 R HA -0.245 4.095 4.340 0.000 0.000 0.237 17 R C 2.203 178.493 176.300 -0.016 0.000 1.137 17 R CA 2.445 58.532 56.100 -0.022 0.000 0.951 17 R CB -0.383 29.906 30.300 -0.018 0.000 0.851 17 R HN 0.553 nan 8.270 nan 0.000 0.434 18 E N 0.462 120.653 120.200 -0.015 0.000 2.072 18 E HA -0.099 4.251 4.350 0.000 0.000 0.191 18 E C 1.957 178.550 176.600 -0.012 0.000 0.985 18 E CA 1.736 58.130 56.400 -0.010 0.000 0.801 18 E CB -0.373 29.323 29.700 -0.007 0.000 0.750 18 E HN 0.293 nan 8.360 nan 0.000 0.452 19 S N -0.922 114.768 115.700 -0.016 0.000 2.399 19 S HA -0.041 4.429 4.470 0.000 0.000 0.231 19 S C 1.799 176.389 174.600 -0.016 0.000 1.022 19 S CA 1.006 59.196 58.200 -0.017 0.000 0.983 19 S CB -0.202 62.984 63.200 -0.022 0.000 0.803 19 S HN 0.344 nan 8.310 nan 0.000 0.480 20 L N 0.665 121.877 121.223 -0.018 0.000 2.162 20 L HA 0.121 4.461 4.340 0.000 0.000 0.205 20 L C 2.859 179.722 176.870 -0.012 0.000 1.086 20 L CA 0.905 55.735 54.840 -0.016 0.000 0.778 20 L CB -0.588 41.460 42.059 -0.018 0.000 0.928 20 L HN 0.356 nan 8.230 nan 0.000 0.446 21 A N 0.032 122.845 122.820 -0.010 0.000 1.940 21 A HA -0.236 4.084 4.320 0.000 0.000 0.219 21 A C 2.115 179.695 177.584 -0.006 0.000 1.176 21 A CA 1.611 53.643 52.037 -0.007 0.000 0.631 21 A CB -0.424 18.572 19.000 -0.006 0.000 0.814 21 A HN 0.440 nan 8.150 nan 0.000 0.446 22 E N -0.810 119.386 120.200 -0.007 0.000 2.118 22 E HA -0.132 4.218 4.350 0.000 0.000 0.195 22 E C 1.308 177.904 176.600 -0.006 0.000 0.992 22 E CA 1.329 57.725 56.400 -0.006 0.000 0.804 22 E CB -0.136 29.560 29.700 -0.007 0.000 0.741 22 E HN 0.373 nan 8.360 nan 0.000 0.458 23 V N -0.320 119.590 119.914 -0.007 0.000 3.596 23 V HA 0.113 4.233 4.120 0.000 0.000 0.289 23 V C 1.067 177.158 176.094 -0.006 0.000 1.336 23 V CA 0.858 63.154 62.300 -0.007 0.000 1.137 23 V CB 0.332 32.150 31.823 -0.008 0.000 0.966 23 V HN 0.516 nan 8.190 nan 0.000 0.428 24 G N 0.312 109.109 108.800 -0.005 0.000 2.141 24 G HA2 -0.206 3.754 3.960 0.000 0.000 0.242 24 G HA3 -0.206 3.754 3.960 0.000 0.000 0.242 24 G C 0.147 175.045 174.900 -0.005 0.000 0.982 24 G CA 0.176 45.273 45.100 -0.004 0.000 0.662 24 G HN 0.417 nan 8.290 nan 0.000 0.527 25 V N 1.675 121.586 119.914 -0.006 0.000 2.333 25 V HA 0.612 4.732 4.120 0.000 0.000 0.274 25 V C 1.221 177.311 176.094 -0.006 0.000 1.028 25 V CA 0.744 63.041 62.300 -0.006 0.000 0.851 25 V CB 1.206 33.024 31.823 -0.008 0.000 1.000 25 V HN 0.688 nan 8.190 nan 0.000 0.456 26 T N 0.168 114.719 114.554 -0.005 0.000 2.969 26 T HA 0.145 4.495 4.350 0.000 0.000 0.258 26 T C 1.185 175.883 174.700 -0.004 0.000 0.962 26 T CA 0.555 62.653 62.100 -0.005 0.000 0.903 26 T CB 0.405 69.271 68.868 -0.004 0.000 1.177 26 T HN 0.656 nan 8.240 nan 0.000 0.511 27 G N 2.909 111.708 108.800 -0.003 0.000 3.101 27 G HA2 0.516 4.476 3.960 0.000 0.000 0.272 27 G HA3 0.516 4.476 3.960 0.000 0.000 0.272 27 G C -0.024 174.875 174.900 -0.002 0.000 0.801 27 G CA -0.519 44.580 45.100 -0.002 0.000 1.978 27 G HN 0.503 nan 8.290 nan 0.000 0.591 28 L N 1.006 122.227 121.223 -0.003 0.000 2.371 28 L HA 0.349 4.690 4.340 0.000 0.000 0.272 28 L C 0.313 177.182 176.870 -0.002 0.000 1.124 28 L CA -0.154 54.684 54.840 -0.004 0.000 0.816 28 L CB 1.280 43.334 42.059 -0.008 0.000 1.129 28 L HN 0.080 nan 8.230 nan 0.000 0.448 29 T N 2.554 117.108 114.554 0.000 0.000 2.770 29 T HA 0.472 4.822 4.350 0.000 0.000 0.283 29 T C -0.227 174.474 174.700 0.002 0.000 0.988 29 T CA -0.358 61.744 62.100 0.002 0.000 0.957 29 T CB 1.755 70.626 68.868 0.005 0.000 0.930 29 T HN 0.221 nan 8.240 nan 0.000 0.443 30 V N 4.102 124.017 119.914 0.001 0.000 2.448 30 V HA 0.590 4.710 4.120 0.000 0.000 0.295 30 V C 0.117 176.213 176.094 0.004 0.000 1.025 30 V CA -0.666 61.633 62.300 -0.000 0.000 0.859 30 V CB 1.892 33.713 31.823 -0.003 0.000 0.988 30 V HN 0.952 nan 8.190 nan 0.000 0.431 31 T N 3.708 118.265 114.554 0.006 0.000 2.863 31 T HA 0.460 4.810 4.350 0.000 0.000 0.285 31 T C -0.503 174.202 174.700 0.009 0.000 1.009 31 T CA -0.656 61.449 62.100 0.008 0.000 0.989 31 T CB 1.737 70.613 68.868 0.012 0.000 1.004 31 T HN 0.696 nan 8.240 nan 0.000 0.455 32 E N 1.624 121.829 120.200 0.009 0.000 2.259 32 E HA 0.503 4.853 4.350 0.000 0.000 0.281 32 E C -0.094 176.513 176.600 0.013 0.000 1.037 32 E CA -0.609 55.797 56.400 0.010 0.000 0.854 32 E CB 0.955 30.662 29.700 0.011 0.000 1.051 32 E HN 0.485 nan 8.360 nan 0.000 0.409 33 V N -0.361 119.562 119.914 0.015 0.000 3.130 33 V HA 0.596 4.716 4.120 0.000 0.000 0.310 33 V C -1.056 175.049 176.094 0.019 0.000 1.158 33 V CA -1.223 61.088 62.300 0.018 0.000 1.029 33 V CB 2.072 33.910 31.823 0.024 0.000 1.057 33 V HN 0.499 nan 8.190 nan 0.000 0.436 34 K N 1.220 121.632 120.400 0.020 0.000 2.270 34 K HA 0.775 5.095 4.320 0.000 0.000 0.255 34 K C 0.018 176.632 176.600 0.023 0.000 0.936 34 K CA -0.212 56.087 56.287 0.020 0.000 0.809 34 K CB 2.281 34.791 32.500 0.017 0.000 1.131 34 K HN 1.137 nan 8.250 nan 0.000 0.427 58 K N 0.228 120.639 120.400 0.019 0.000 2.409 58 K HA 0.802 5.122 4.320 0.000 0.000 0.252 58 K C -1.102 175.501 176.600 0.004 0.000 1.036 58 K CA -0.986 55.307 56.287 0.010 0.000 0.871 58 K CB 2.701 35.207 32.500 0.010 0.000 1.374 58 K HN 0.202 nan 8.250 nan 0.000 0.459 59 V N 1.444 121.351 119.914 -0.011 0.000 2.540 59 V HA 0.304 4.424 4.120 0.000 0.000 0.302 59 V C -0.293 175.794 176.094 -0.012 0.000 1.035 59 V CA -0.871 61.422 62.300 -0.012 0.000 0.873 59 V CB 1.824 33.632 31.823 -0.026 0.000 0.992 59 V HN 0.577 nan 8.190 nan 0.000 0.428 60 K N 5.217 125.619 120.400 0.002 0.000 2.211 60 K HA 0.648 4.968 4.320 0.000 0.000 0.275 60 K C -1.267 175.334 176.600 0.002 0.000 1.024 60 K CA -0.466 55.828 56.287 0.010 0.000 0.887 60 K CB 1.048 33.567 32.500 0.032 0.000 1.084 60 K HN 0.617 nan 8.250 nan 0.000 0.463 61 I N 3.499 124.066 120.570 -0.005 0.000 2.433 61 I HA 0.253 4.423 4.170 0.000 0.000 0.292 61 I C -0.468 175.652 176.117 0.004 0.000 1.001 61 I CA -0.670 60.626 61.300 -0.007 0.000 1.119 61 I CB 2.030 40.016 38.000 -0.023 0.000 1.289 61 I HN 0.628 nan 8.210 nan 0.000 0.438 62 E N 5.096 125.302 120.200 0.009 0.000 2.256 62 E HA 0.710 5.060 4.350 0.000 0.000 0.267 62 E C -1.387 175.218 176.600 0.009 0.000 0.892 62 E CA -0.774 55.636 56.400 0.016 0.000 0.775 62 E CB 3.114 32.827 29.700 0.022 0.000 1.207 62 E HN 0.394 nan 8.360 nan 0.000 0.420 63 V N -1.129 118.790 119.914 0.009 0.000 3.012 63 V HA 0.561 4.681 4.120 0.000 0.000 0.307 63 V C -1.085 175.014 176.094 0.008 0.000 1.166 63 V CA -0.922 61.381 62.300 0.005 0.000 0.974 63 V CB 1.780 33.602 31.823 -0.001 0.000 1.040 63 V HN 0.399 nan 8.190 nan 0.000 0.428 64 V N 4.793 124.711 119.914 0.007 0.000 2.328 64 V HA 0.674 4.794 4.120 0.000 0.000 0.278 64 V C 0.310 176.407 176.094 0.005 0.000 1.021 64 V CA 0.189 62.493 62.300 0.007 0.000 0.838 64 V CB 1.236 33.064 31.823 0.007 0.000 0.999 64 V HN 1.140 nan 8.190 nan 0.000 0.447 65 V N 1.661 121.577 119.914 0.005 0.000 3.204 65 V HA 0.675 4.795 4.120 0.000 0.000 0.316 65 V C -0.116 175.980 176.094 0.003 0.000 1.160 65 V CA -0.937 61.365 62.300 0.003 0.000 1.044 65 V CB 2.013 33.836 31.823 0.001 0.000 1.136 65 V HN 0.699 nan 8.190 nan 0.000 0.455 66 D N -0.004 120.397 120.400 0.002 0.000 2.313 66 D HA 0.085 4.725 4.640 0.000 0.000 0.247 66 D C 0.200 176.501 176.300 0.002 0.000 1.094 66 D CA -0.104 53.898 54.000 0.002 0.000 0.925 66 D CB 1.903 42.704 40.800 0.001 0.000 1.188 66 D HN 0.648 nan 8.370 nan 0.000 0.430 67 D N 2.531 122.932 120.400 0.003 0.000 2.182 67 D HA -0.162 4.478 4.640 0.000 0.000 0.201 67 D C 1.664 177.965 176.300 0.002 0.000 0.986 67 D CA 1.692 55.693 54.000 0.003 0.000 0.847 67 D CB -0.182 40.620 40.800 0.003 0.000 0.942 67 D HN 0.617 nan 8.370 nan 0.000 0.467 68 K N 0.359 120.760 120.400 0.001 0.000 2.525 68 K HA 0.117 4.437 4.320 0.000 0.000 0.192 68 K C 1.759 178.359 176.600 -0.001 0.000 1.029 68 K CA 0.478 56.765 56.287 0.000 0.000 1.029 68 K CB -0.288 32.212 32.500 0.000 0.000 0.814 68 K HN 0.181 nan 8.250 nan 0.000 0.503 69 V N -0.459 119.454 119.914 -0.001 0.000 3.605 69 V HA -0.007 4.113 4.120 0.000 0.000 0.284 69 V C 2.074 178.166 176.094 -0.003 0.000 1.386 69 V CA 0.180 62.479 62.300 -0.002 0.000 1.053 69 V CB 0.868 32.690 31.823 -0.002 0.000 0.857 69 V HN 0.259 nan 8.190 nan 0.000 0.436 70 V N 0.641 120.554 119.914 -0.001 0.000 2.255 70 V HA -0.224 3.896 4.120 0.000 0.000 0.247 70 V C 2.651 178.742 176.094 -0.004 0.000 1.051 70 V CA 2.223 64.522 62.300 -0.001 0.000 1.018 70 V CB -0.434 31.390 31.823 0.003 0.000 0.641 70 V HN 0.579 nan 8.190 nan 0.000 0.445 71 E N -0.006 120.191 120.200 -0.004 0.000 2.077 71 E HA -0.249 4.101 4.350 0.000 0.000 0.193 71 E C 2.216 178.810 176.600 -0.009 0.000 0.989 71 E CA 1.318 57.714 56.400 -0.006 0.000 0.800 71 E CB -0.366 29.331 29.700 -0.005 0.000 0.746 71 E HN 0.723 nan 8.360 nan 0.000 0.452 72 Q N 0.731 120.526 119.800 -0.008 0.000 2.050 72 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 72 Q C 2.267 178.259 176.000 -0.013 0.000 0.980 72 Q CA 1.637 57.434 55.803 -0.009 0.000 0.840 72 Q CB -0.305 28.428 28.738 -0.008 0.000 0.898 72 Q HN 0.268 nan 8.270 nan 0.000 0.424 73 A N 0.481 123.294 122.820 -0.012 0.000 1.933 73 A HA -0.136 4.184 4.320 0.000 0.000 0.218 73 A C 2.359 179.930 177.584 -0.022 0.000 1.175 73 A CA 1.336 53.363 52.037 -0.016 0.000 0.628 73 A CB -0.657 18.336 19.000 -0.013 0.000 0.814 73 A HN 0.213 nan 8.150 nan 0.000 0.444 74 V N 0.499 120.400 119.914 -0.022 0.000 2.307 74 V HA -0.229 3.891 4.120 0.000 0.000 0.245 74 V C 2.201 178.275 176.094 -0.033 0.000 1.045 74 V CA 2.237 64.518 62.300 -0.031 0.000 1.024 74 V CB -0.807 30.999 31.823 -0.028 0.000 0.651 74 V HN 0.482 nan 8.190 nan 0.000 0.449 75 D N 0.614 120.999 120.400 -0.025 0.000 2.104 75 D HA -0.163 4.477 4.640 0.000 0.000 0.194 75 D C 2.251 178.536 176.300 -0.025 0.000 0.994 75 D CA 1.815 55.801 54.000 -0.023 0.000 0.830 75 D CB -0.446 40.344 40.800 -0.017 0.000 0.959 75 D HN 0.422 nan 8.370 nan 0.000 0.452 76 A N 0.539 123.344 122.820 -0.024 0.000 1.908 76 A HA -0.175 4.145 4.320 0.000 0.000 0.218 76 A C 2.405 179.969 177.584 -0.033 0.000 1.181 76 A CA 1.167 53.190 52.037 -0.025 0.000 0.627 76 A CB -0.777 18.210 19.000 -0.021 0.000 0.818 76 A HN 0.224 nan 8.150 nan 0.000 0.445 77 I N -0.431 120.115 120.570 -0.040 0.000 2.179 77 I HA -0.251 3.919 4.170 0.000 0.000 0.242 77 I C 2.326 178.408 176.117 -0.059 0.000 1.088 77 I CA 1.296 62.564 61.300 -0.054 0.000 1.357 77 I CB -0.311 37.651 38.000 -0.063 0.000 1.051 77 I HN 0.302 nan 8.210 nan 0.000 0.409 78 I N 0.603 121.142 120.570 -0.053 0.000 2.163 78 I HA -0.316 3.854 4.170 0.000 0.000 0.243 78 I C 2.506 178.599 176.117 -0.041 0.000 1.085 78 I CA 1.521 62.791 61.300 -0.050 0.000 1.347 78 I CB -0.426 37.549 38.000 -0.043 0.000 1.044 78 I HN 0.182 nan 8.210 nan 0.000 0.408 79 K N 0.715 121.096 120.400 -0.032 0.000 2.103 79 K HA -0.150 4.170 4.320 0.000 0.000 0.207 79 K C 2.125 178.709 176.600 -0.026 0.000 1.048 79 K CA 1.605 57.878 56.287 -0.024 0.000 0.930 79 K CB -0.215 32.274 32.500 -0.019 0.000 0.716 79 K HN 0.353 nan 8.250 nan 0.000 0.444 80 A N 0.925 123.724 122.820 -0.036 0.000 1.975 80 A HA 0.121 4.442 4.320 0.000 0.000 0.215 80 A C 2.187 179.732 177.584 -0.066 0.000 1.170 80 A CA 1.251 53.262 52.037 -0.042 0.000 0.656 80 A CB -0.118 18.853 19.000 -0.048 0.000 0.821 80 A HN 0.281 nan 8.150 nan 0.000 0.449 81 A N -0.713 122.059 122.820 -0.079 0.000 2.044 81 A HA 0.209 4.530 4.320 0.000 0.000 0.213 81 A C 1.437 178.970 177.584 -0.085 0.000 1.169 81 A CA 0.055 52.024 52.037 -0.114 0.000 0.724 81 A CB -0.242 18.687 19.000 -0.118 0.000 0.840 81 A HN 0.395 nan 8.150 nan 0.000 0.463 82 R N 1.544 122.013 120.500 -0.050 0.000 2.473 82 R HA 0.069 4.409 4.340 0.000 0.000 0.315 82 R C 1.037 177.338 176.300 0.003 0.000 0.972 82 R CA 0.998 57.083 56.100 -0.025 0.000 1.047 82 R CB 0.296 30.584 30.300 -0.020 0.000 0.932 82 R HN 0.455 nan 8.270 nan 0.000 0.411 83 T N 0.634 115.203 114.554 0.024 0.000 3.015 83 T HA 0.175 4.525 4.350 0.000 0.000 0.250 83 T C 1.365 176.089 174.700 0.040 0.000 1.057 83 T CA 0.465 62.602 62.100 0.063 0.000 1.066 83 T CB 0.423 69.365 68.868 0.123 0.000 0.959 83 T HN 0.744 nan 8.240 nan 0.000 0.488 84 G N 1.496 110.310 108.800 0.024 0.000 2.176 84 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 84 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 84 G C 0.086 174.997 174.900 0.019 0.000 0.979 84 G CA 0.329 45.439 45.100 0.016 0.000 0.641 84 G HN 0.680 nan 8.290 nan 0.000 0.530 85 K N -0.337 120.081 120.400 0.029 0.000 2.179 85 K HA 0.594 4.914 4.320 0.000 0.000 0.238 85 K C 0.593 177.208 176.600 0.025 0.000 1.033 85 K CA -1.070 55.235 56.287 0.030 0.000 0.926 85 K CB 0.739 33.264 32.500 0.043 0.000 1.151 85 K HN 0.010 nan 8.250 nan 0.000 0.492 86 I N 1.389 121.974 120.570 0.024 0.000 2.588 86 I HA 0.001 4.171 4.170 0.000 0.000 0.283 86 I C 1.243 177.375 176.117 0.026 0.000 1.119 86 I CA 1.188 62.501 61.300 0.021 0.000 1.419 86 I CB 0.139 38.150 38.000 0.019 0.000 1.394 86 I HN 0.970 nan 8.210 nan 0.000 0.562 87 G N 5.484 114.295 108.800 0.019 0.000 2.141 87 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 87 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 87 G C 0.754 175.660 174.900 0.009 0.000 0.982 87 G CA 0.310 45.421 45.100 0.018 0.000 0.662 87 G HN 0.583 nan 8.290 nan 0.000 0.527 88 D N 0.506 120.906 120.400 -0.001 0.000 2.149 88 D HA 0.293 4.933 4.640 0.000 0.000 0.198 88 D C 1.889 178.157 176.300 -0.053 0.000 0.990 88 D CA 2.785 56.770 54.000 -0.026 0.000 0.839 88 D CB -0.147 40.637 40.800 -0.027 0.000 0.948 88 D HN 1.778 nan 8.370 nan 0.000 0.460 89 G N -1.060 107.711 108.800 -0.049 0.000 2.362 89 G HA2 0.043 4.003 3.960 0.000 0.000 0.517 89 G HA3 0.043 4.003 3.960 0.000 0.000 0.517 89 G C -1.127 173.703 174.900 -0.117 0.000 1.256 89 G CA -0.647 44.409 45.100 -0.073 0.000 1.027 89 G HN 0.131 nan 8.290 nan 0.000 0.491 90 K N -1.196 119.081 120.400 -0.204 0.000 2.466 90 K HA 0.865 5.185 4.320 0.000 0.000 0.260 90 K C -0.545 175.730 176.600 -0.542 0.000 1.011 90 K CA -0.627 55.441 56.287 -0.366 0.000 0.871 90 K CB 2.067 34.273 32.500 -0.491 0.000 1.404 90 K HN 0.581 nan 8.250 nan 0.000 0.450 91 I N 1.989 122.184 120.570 -0.626 0.000 2.533 91 I HA 0.441 4.611 4.170 0.000 0.000 0.290 91 I C -1.203 174.544 176.117 -0.616 0.000 1.056 91 I CA -0.679 60.301 61.300 -0.534 0.000 1.057 91 I CB 1.223 39.080 38.000 -0.239 0.000 1.240 91 I HN 0.395 nan 8.210 nan 0.000 0.423 92 F N 4.812 124.756 119.950 -0.010 0.000 2.546 92 F HA 0.700 5.227 4.527 0.000 0.000 0.320 92 F C -0.202 175.594 175.800 -0.007 0.000 1.076 92 F CA -1.195 56.801 58.000 -0.008 0.000 0.928 92 F CB 2.077 41.073 39.000 -0.007 0.000 1.189 92 F HN -0.041 nan 8.300 nan 0.000 0.465 93 V N 1.998 122.023 119.914 0.184 0.000 2.588 93 V HA 0.473 4.593 4.120 0.000 0.000 0.304 93 V C -0.797 175.346 176.094 0.081 0.000 1.042 93 V CA -0.682 61.677 62.300 0.098 0.000 0.877 93 V CB 1.869 33.725 31.823 0.055 0.000 0.996 93 V HN 0.774 nan 8.190 nan 0.000 0.425 94 Q N 1.845 121.679 119.800 0.058 0.000 2.397 94 Q HA 0.468 4.808 4.340 0.000 0.000 0.275 94 Q C -1.013 175.001 176.000 0.023 0.000 1.090 94 Q CA -0.959 54.864 55.803 0.034 0.000 0.809 94 Q CB 2.724 31.478 28.738 0.026 0.000 1.362 94 Q HN 0.561 nan 8.270 nan 0.000 0.431 95 E N 1.228 121.436 120.200 0.014 0.000 2.384 95 E HA 0.148 4.498 4.350 0.000 0.000 0.266 95 E C -1.131 175.473 176.600 0.008 0.000 1.012 95 E CA 0.101 56.507 56.400 0.010 0.000 0.901 95 E CB 1.082 30.785 29.700 0.006 0.000 0.967 95 E HN 0.276 nan 8.360 nan 0.000 0.435 96 V N 4.372 124.291 119.914 0.007 0.000 2.495 96 V HA 0.146 4.267 4.120 0.000 0.000 0.298 96 V C 1.182 177.278 176.094 0.004 0.000 1.031 96 V CA -0.419 61.884 62.300 0.005 0.000 0.871 96 V CB 1.722 33.549 31.823 0.006 0.000 0.988 96 V HN 0.689 nan 8.190 nan 0.000 0.432 97 E N 2.147 122.348 120.200 0.002 0.000 2.086 97 E HA 0.001 4.351 4.350 0.000 0.000 0.190 97 E C 0.397 176.997 176.600 0.001 0.000 0.975 97 E CA 0.521 56.922 56.400 0.002 0.000 0.813 97 E CB 0.440 30.140 29.700 0.000 0.000 0.768 97 E HN 0.601 nan 8.360 nan 0.000 0.457 98 Q N -0.114 119.687 119.800 0.001 0.000 2.389 98 Q HA 0.386 4.726 4.340 0.000 0.000 0.277 98 Q C -1.841 174.160 176.000 0.002 0.000 1.082 98 Q CA -0.684 55.119 55.803 0.001 0.000 0.810 98 Q CB 2.401 31.139 28.738 0.001 0.000 1.374 98 Q HN -0.106 nan 8.270 nan 0.000 0.422 99 V N 4.396 124.311 119.914 0.002 0.000 2.577 99 V HA 0.607 4.728 4.120 0.000 0.000 0.303 99 V C -0.801 175.294 176.094 0.001 0.000 1.042 99 V CA -0.508 61.794 62.300 0.002 0.000 0.872 99 V CB 1.704 33.529 31.823 0.002 0.000 0.998 99 V HN 0.738 nan 8.190 nan 0.000 0.423 100 I N 4.224 124.795 120.570 0.001 0.000 2.498 100 I HA 0.558 4.728 4.170 0.000 0.000 0.290 100 I C -0.037 176.080 176.117 0.001 0.000 1.032 100 I CA -0.539 60.762 61.300 0.001 0.000 1.073 100 I CB 2.029 40.030 38.000 0.001 0.000 1.251 100 I HN 0.469 nan 8.210 nan 0.000 0.426 101 R N 5.558 126.059 120.500 0.001 0.000 2.229 101 R HA 0.477 4.818 4.340 0.000 0.000 0.328 101 R C 0.683 176.984 176.300 0.001 0.000 1.009 101 R CA -0.332 55.769 56.100 0.001 0.000 0.864 101 R CB 0.870 31.171 30.300 0.001 0.000 1.085 101 R HN 0.735 nan 8.270 nan 0.000 0.453 102 I N 3.237 123.807 120.570 0.001 0.000 2.142 102 I HA -0.292 3.878 4.170 0.000 0.000 0.240 102 I C 2.576 178.693 176.117 0.001 0.000 1.078 102 I CA 1.066 62.366 61.300 0.001 0.000 1.343 102 I CB -0.241 37.759 38.000 0.001 0.000 1.046 102 I HN 0.677 nan 8.210 nan 0.000 0.405 103 R N 0.501 121.002 120.500 0.001 0.000 2.113 103 R HA -0.225 4.115 4.340 0.000 0.000 0.244 103 R C 2.276 178.577 176.300 0.000 0.000 1.142 103 R CA 2.540 58.640 56.100 0.001 0.000 0.953 103 R CB -0.510 29.791 30.300 0.001 0.000 0.860 103 R HN 0.542 nan 8.270 nan 0.000 0.438 104 T N -5.130 109.424 114.554 0.000 0.000 3.015 104 T HA 0.199 4.549 4.350 0.000 0.000 0.250 104 T C 1.257 175.957 174.700 0.000 0.000 1.057 104 T CA 0.759 62.859 62.100 0.000 0.000 1.066 104 T CB 0.843 69.711 68.868 0.000 0.000 0.959 104 T HN 0.401 nan 8.240 nan 0.000 0.488 105 G N 1.443 110.243 108.800 0.000 0.000 2.159 105 G HA2 -0.235 3.725 3.960 0.000 0.000 0.256 105 G HA3 -0.235 3.725 3.960 0.000 0.000 0.256 105 G C -0.198 174.702 174.900 0.000 0.000 0.977 105 G CA 0.132 45.232 45.100 0.000 0.000 0.652 105 G HN 0.675 nan 8.290 nan 0.000 0.531 106 E N 0.191 120.392 120.200 0.000 0.000 2.404 106 E HA 0.490 4.840 4.350 0.000 0.000 0.261 106 E C 0.240 176.841 176.600 0.001 0.000 1.074 106 E CA 0.704 57.104 56.400 0.000 0.000 0.917 106 E CB 0.663 30.363 29.700 0.000 0.000 0.965 106 E HN 0.129 nan 8.360 nan 0.000 0.433 107 T N 0.289 114.843 114.554 0.001 0.000 2.896 107 T HA 0.523 4.873 4.350 0.000 0.000 0.297 107 T C 0.268 174.968 174.700 0.001 0.000 1.108 107 T CA 0.075 62.175 62.100 0.001 0.000 1.004 107 T CB 1.584 70.452 68.868 0.001 0.000 1.159 107 T HN 0.774 nan 8.240 nan 0.000 0.499 108 G N 3.608 112.409 108.800 0.001 0.000 2.634 108 G HA2 -0.242 3.718 3.960 0.000 0.000 0.309 108 G HA3 -0.242 3.718 3.960 0.000 0.000 0.309 108 G C -1.494 173.406 174.900 0.001 0.000 1.265 108 G CA 0.500 45.600 45.100 0.001 0.000 0.998 108 G HN 0.633 nan 8.290 nan 0.000 0.551 109 P HA -0.077 nan 4.420 nan 0.000 0.215 109 P C 1.214 178.514 177.300 0.001 0.000 1.163 109 P CA 2.160 65.260 63.100 0.001 0.000 0.894 109 P CB -0.348 31.353 31.700 0.001 0.000 0.791 110 D N -0.844 119.556 120.400 0.001 0.000 2.265 110 D HA -0.102 4.538 4.640 0.000 0.000 0.208 110 D C 1.700 178.000 176.300 0.001 0.000 0.977 110 D CA 1.520 55.520 54.000 0.001 0.000 0.871 110 D CB -0.559 40.242 40.800 0.000 0.000 0.925 110 D HN 0.212 nan 8.370 nan 0.000 0.485 111 A N -0.162 122.659 122.820 0.001 0.000 2.348 111 A HA 0.239 4.559 4.320 0.000 0.000 0.224 111 A C 1.100 178.685 177.584 0.001 0.000 1.227 111 A CA -0.207 51.830 52.037 0.001 0.000 0.885 111 A CB 0.414 19.415 19.000 0.001 0.000 0.933 111 A HN 0.002 nan 8.150 nan 0.000 0.506 112 V N 0.000 119.915 119.914 0.001 0.000 2.409 112 V HA 0.000 4.120 4.120 0.000 0.000 0.244 112 V CA 0.000 62.301 62.300 0.001 0.000 1.235 112 V CB 0.000 31.824 31.823 0.001 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556