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 3nob_1_D DATA FIRST_RESID 0 DATA SEQUENCE HMQIFVKTLT GKTITLEVEP SDTIENVKAK IQDKEGIPPD QQRLIFAGKQ DATA SEQUENCE LEDGRTLSDY NIQKESTLHL VLRLR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.000 0 H C 0.000 175.298 175.328 -0.050 0.000 0.000 0 H CA 0.000 56.023 56.048 -0.042 0.000 0.000 0 H CB 0.000 29.738 29.762 -0.040 0.000 0.000 1 M N 1.089 120.714 119.600 0.041 0.000 2.690 1 M HA 0.531 5.010 4.480 -0.001 0.000 0.302 1 M C -1.106 175.160 176.300 -0.056 0.000 1.234 1 M CA -1.124 54.166 55.300 -0.017 0.000 0.853 1 M CB 2.871 35.443 32.600 -0.046 0.000 1.748 1 M HN 0.590 nan 8.290 nan 0.000 0.469 2 Q N 2.742 122.471 119.800 -0.119 0.000 2.245 2 Q HA 0.776 5.115 4.340 -0.001 0.000 0.256 2 Q C -1.247 174.554 176.000 -0.332 0.000 0.942 2 Q CA -0.856 54.817 55.803 -0.217 0.000 0.896 2 Q CB 1.857 30.440 28.738 -0.258 0.000 1.272 2 Q HN 0.871 nan 8.270 nan 0.000 0.442 3 I N -1.474 118.875 120.570 -0.368 0.000 3.002 3 I HA 0.640 4.809 4.170 -0.001 0.000 0.310 3 I C -1.339 174.471 176.117 -0.511 0.000 1.087 3 I CA -1.541 59.517 61.300 -0.404 0.000 1.017 3 I CB 1.749 39.629 38.000 -0.199 0.000 1.226 3 I HN 0.565 nan 8.210 nan 0.000 0.443 4 F N 2.407 122.329 119.950 -0.045 0.000 2.443 4 F HA 0.629 5.154 4.527 -0.003 0.000 0.335 4 F C -0.118 175.644 175.800 -0.064 0.000 1.104 4 F CA -1.005 56.968 58.000 -0.044 0.000 1.013 4 F CB 1.996 40.973 39.000 -0.039 0.000 1.136 4 F HN 0.083 nan 8.300 nan 0.000 0.470 5 V N 3.449 123.434 119.914 0.118 0.000 2.357 5 V HA 0.346 4.466 4.120 -0.001 0.000 0.284 5 V C -0.260 175.869 176.094 0.058 0.000 1.018 5 V CA -0.961 61.369 62.300 0.050 0.000 0.841 5 V CB 1.378 33.218 31.823 0.028 0.000 0.991 5 V HN 0.666 nan 8.190 nan 0.000 0.437 6 K N 3.074 123.486 120.400 0.021 0.000 2.164 6 K HA 0.711 5.030 4.320 -0.001 0.000 0.258 6 K C 0.065 176.729 176.600 0.107 0.000 0.951 6 K CA -0.403 55.915 56.287 0.051 0.000 0.844 6 K CB 1.762 34.275 32.500 0.022 0.000 1.099 6 K HN 0.847 nan 8.250 nan 0.000 0.435 7 T N -0.018 114.591 114.554 0.092 0.000 2.949 7 T HA 0.299 4.648 4.350 -0.001 0.000 0.287 7 T C 1.335 176.083 174.700 0.080 0.000 1.034 7 T CA -0.904 61.247 62.100 0.085 0.000 1.018 7 T CB 0.772 69.672 68.868 0.053 0.000 1.135 7 T HN 0.539 nan 8.240 nan 0.000 0.532 8 L N 0.830 122.086 121.223 0.055 0.000 2.353 8 L HA 0.002 4.341 4.340 -0.001 0.000 0.220 8 L C 2.827 179.712 176.870 0.024 0.000 1.133 8 L CA 1.456 56.315 54.840 0.032 0.000 0.798 8 L CB -0.685 41.382 42.059 0.012 0.000 0.922 8 L HN 1.007 nan 8.230 nan 0.000 0.445 9 T N -4.123 110.447 114.554 0.026 0.000 3.129 9 T HA 0.204 4.553 4.350 -0.001 0.000 0.251 9 T C 1.545 176.256 174.700 0.019 0.000 1.117 9 T CA 0.530 62.641 62.100 0.018 0.000 1.034 9 T CB 0.456 69.334 68.868 0.016 0.000 0.968 9 T HN 0.475 nan 8.240 nan 0.000 0.526 10 G N 1.112 109.929 108.800 0.028 0.000 2.284 10 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.247 10 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.247 10 G C 0.136 175.048 174.900 0.021 0.000 1.012 10 G CA 0.176 45.290 45.100 0.024 0.000 0.618 10 G HN 0.787 nan 8.290 nan 0.000 0.521 11 K N 2.272 122.686 120.400 0.023 0.000 2.472 11 K HA 0.485 4.804 4.320 -0.001 0.000 0.280 11 K C 0.167 176.788 176.600 0.034 0.000 1.028 11 K CA 0.997 57.298 56.287 0.024 0.000 1.045 11 K CB 0.203 32.717 32.500 0.023 0.000 0.902 11 K HN 0.242 nan 8.250 nan 0.000 0.478 12 T N 5.020 119.596 114.554 0.036 0.000 2.887 12 T HA 0.590 4.940 4.350 -0.001 0.000 0.288 12 T C -0.354 174.394 174.700 0.080 0.000 1.021 12 T CA -0.823 61.313 62.100 0.059 0.000 1.000 12 T CB 0.647 69.543 68.868 0.047 0.000 1.034 12 T HN 0.595 nan 8.240 nan 0.000 0.467 13 I N -0.380 120.248 120.570 0.096 0.000 2.646 13 I HA 0.806 4.975 4.170 -0.001 0.000 0.299 13 I C 0.033 176.212 176.117 0.103 0.000 1.036 13 I CA -0.959 60.391 61.300 0.083 0.000 1.074 13 I CB 2.374 40.401 38.000 0.045 0.000 1.258 13 I HN 0.652 nan 8.210 nan 0.000 0.430 14 T N 3.329 117.920 114.554 0.062 0.000 2.934 14 T HA 0.784 5.133 4.350 -0.001 0.000 0.283 14 T C -0.518 174.143 174.700 -0.065 0.000 1.005 14 T CA -0.723 61.358 62.100 -0.032 0.000 1.041 14 T CB 1.709 70.545 68.868 -0.054 0.000 1.042 14 T HN 0.628 nan 8.240 nan 0.000 0.505 15 L N 0.933 122.082 121.223 -0.123 0.000 2.472 15 L HA 0.484 4.823 4.340 -0.001 0.000 0.260 15 L C -0.620 176.191 176.870 -0.098 0.000 0.963 15 L CA -1.052 53.736 54.840 -0.086 0.000 0.829 15 L CB 2.553 44.573 42.059 -0.065 0.000 1.348 15 L HN 0.624 nan 8.230 nan 0.000 0.408 16 E N 2.986 123.152 120.200 -0.058 0.000 2.115 16 E HA 0.505 4.854 4.350 -0.001 0.000 0.282 16 E C -0.794 175.837 176.600 0.051 0.000 0.987 16 E CA -0.169 56.217 56.400 -0.023 0.000 0.797 16 E CB 2.183 31.853 29.700 -0.049 0.000 1.086 16 E HN 0.394 nan 8.360 nan 0.000 0.397 17 V N -0.063 119.884 119.914 0.056 0.000 3.130 17 V HA 0.600 4.719 4.120 -0.001 0.000 0.310 17 V C -0.296 175.788 176.094 -0.017 0.000 1.158 17 V CA -1.031 61.292 62.300 0.039 0.000 1.029 17 V CB 2.358 34.163 31.823 -0.030 0.000 1.057 17 V HN 0.448 nan 8.190 nan 0.000 0.436 18 E N 1.717 121.859 120.200 -0.098 0.000 2.221 18 E HA 0.442 4.791 4.350 -0.001 0.000 0.268 18 E C -2.253 174.280 176.600 -0.112 0.000 0.933 18 E CA -1.992 54.298 56.400 -0.182 0.000 0.809 18 E CB 2.288 31.816 29.700 -0.286 0.000 1.190 18 E HN 0.516 nan 8.360 nan 0.000 0.406 19 P HA -0.194 nan 4.420 nan 0.000 0.221 19 P C 1.115 178.374 177.300 -0.068 0.000 1.145 19 P CA 1.285 64.338 63.100 -0.077 0.000 0.795 19 P CB 0.177 31.835 31.700 -0.069 0.000 0.775 20 S N -2.909 112.745 115.700 -0.076 0.000 2.528 20 S HA 0.015 4.484 4.470 -0.001 0.000 0.219 20 S C 0.711 175.282 174.600 -0.049 0.000 0.985 20 S CA -0.110 58.053 58.200 -0.062 0.000 0.914 20 S CB -0.821 62.340 63.200 -0.065 0.000 0.776 20 S HN 0.004 nan 8.310 nan 0.000 0.526 21 D N 3.879 124.249 120.400 -0.051 0.000 2.488 21 D HA 0.172 4.811 4.640 -0.001 0.000 0.238 21 D C 0.771 177.063 176.300 -0.014 0.000 1.138 21 D CA 0.660 54.642 54.000 -0.030 0.000 0.873 21 D CB 1.117 41.900 40.800 -0.029 0.000 1.183 21 D HN 0.529 nan 8.370 nan 0.000 0.458 22 T N -0.596 113.956 114.554 -0.003 0.000 2.788 22 T HA 0.144 4.493 4.350 -0.001 0.000 0.287 22 T C 1.778 176.495 174.700 0.029 0.000 1.007 22 T CA -0.883 61.226 62.100 0.015 0.000 1.005 22 T CB 0.748 69.624 68.868 0.013 0.000 1.012 22 T HN 0.136 nan 8.240 nan 0.000 0.530 23 I N 0.361 120.966 120.570 0.059 0.000 2.361 23 I HA -0.073 4.096 4.170 -0.001 0.000 0.251 23 I C 2.498 178.634 176.117 0.033 0.000 1.133 23 I CA 1.422 62.757 61.300 0.057 0.000 1.413 23 I CB -1.443 36.613 38.000 0.094 0.000 1.073 23 I HN 0.816 nan 8.210 nan 0.000 0.424 24 E N 1.565 121.783 120.200 0.030 0.000 2.072 24 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 24 E C 1.905 178.513 176.600 0.014 0.000 0.985 24 E CA 1.231 57.643 56.400 0.021 0.000 0.801 24 E CB -0.107 29.605 29.700 0.019 0.000 0.750 24 E HN 0.323 nan 8.360 nan 0.000 0.452 25 N N -0.065 118.642 118.700 0.011 0.000 2.061 25 N HA -0.154 4.585 4.740 -0.001 0.000 0.193 25 N C 1.854 177.367 175.510 0.005 0.000 1.030 25 N CA 1.696 54.750 53.050 0.007 0.000 0.856 25 N CB -0.519 37.970 38.487 0.004 0.000 1.023 25 N HN 0.104 nan 8.380 nan 0.000 0.424 26 V N 1.671 121.587 119.914 0.003 0.000 2.343 26 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 26 V C 2.197 178.291 176.094 0.001 0.000 1.051 26 V CA 1.499 63.797 62.300 -0.003 0.000 1.036 26 V CB -0.408 31.409 31.823 -0.011 0.000 0.654 26 V HN 0.325 nan 8.190 nan 0.000 0.451 27 K N 0.276 120.680 120.400 0.006 0.000 2.103 27 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 27 K C 2.293 178.897 176.600 0.007 0.000 1.048 27 K CA 1.517 57.809 56.287 0.008 0.000 0.930 27 K CB -0.421 32.086 32.500 0.012 0.000 0.716 27 K HN 0.498 nan 8.250 nan 0.000 0.444 28 A N 1.826 124.650 122.820 0.007 0.000 1.898 28 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 28 A C 1.858 179.444 177.584 0.004 0.000 1.181 28 A CA 1.453 53.494 52.037 0.006 0.000 0.620 28 A CB -0.231 18.772 19.000 0.006 0.000 0.819 28 A HN 0.194 nan 8.150 nan 0.000 0.442 29 K N -0.544 119.857 120.400 0.002 0.000 2.148 29 K HA 0.031 4.351 4.320 -0.001 0.000 0.204 29 K C 1.726 178.325 176.600 -0.000 0.000 1.050 29 K CA 1.250 57.537 56.287 -0.000 0.000 0.942 29 K CB -0.288 32.210 32.500 -0.003 0.000 0.724 29 K HN 0.515 nan 8.250 nan 0.000 0.446 30 I N 1.234 121.805 120.570 0.002 0.000 2.315 30 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 30 I C 2.805 178.926 176.117 0.006 0.000 1.117 30 I CA 1.137 62.440 61.300 0.005 0.000 1.404 30 I CB -0.153 37.852 38.000 0.008 0.000 1.071 30 I HN 0.271 nan 8.210 nan 0.000 0.419 31 Q N 0.960 120.764 119.800 0.006 0.000 2.050 31 Q HA -0.258 4.081 4.340 -0.001 0.000 0.202 31 Q C 1.696 177.699 176.000 0.004 0.000 0.980 31 Q CA 1.942 57.749 55.803 0.006 0.000 0.840 31 Q CB 0.034 28.776 28.738 0.006 0.000 0.898 31 Q HN 0.406 nan 8.270 nan 0.000 0.424 32 D N 0.070 120.471 120.400 0.003 0.000 2.190 32 D HA -0.164 4.475 4.640 -0.001 0.000 0.200 32 D C 1.635 177.936 176.300 0.001 0.000 0.992 32 D CA 1.095 55.096 54.000 0.001 0.000 0.854 32 D CB 0.087 40.887 40.800 -0.001 0.000 0.936 32 D HN 0.206 nan 8.370 nan 0.000 0.462 33 K N 0.085 120.487 120.400 0.002 0.000 2.202 33 K HA 0.063 4.383 4.320 -0.001 0.000 0.201 33 K C 1.445 178.049 176.600 0.006 0.000 1.051 33 K CA 0.602 56.891 56.287 0.003 0.000 0.977 33 K CB 0.461 32.963 32.500 0.003 0.000 0.792 33 K HN 0.118 nan 8.250 nan 0.000 0.469 34 E N -0.581 119.623 120.200 0.007 0.000 2.572 34 E HA 0.122 4.472 4.350 -0.001 0.000 0.220 34 E C 0.320 176.926 176.600 0.008 0.000 0.945 34 E CA 0.216 56.622 56.400 0.009 0.000 1.070 34 E CB 0.911 30.619 29.700 0.013 0.000 1.090 34 E HN 0.337 nan 8.360 nan 0.000 0.506 35 G N 2.468 111.272 108.800 0.007 0.000 2.295 35 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.287 35 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.287 35 G C 0.107 175.012 174.900 0.008 0.000 1.055 35 G CA 0.369 45.472 45.100 0.007 0.000 0.922 35 G HN 0.232 nan 8.290 nan 0.000 0.503 36 I N 0.518 121.093 120.570 0.009 0.000 2.382 36 I HA 0.276 4.445 4.170 -0.001 0.000 0.286 36 I C -2.158 173.965 176.117 0.009 0.000 1.002 36 I CA -2.629 58.677 61.300 0.010 0.000 1.135 36 I CB 2.166 40.173 38.000 0.012 0.000 1.288 36 I HN -0.141 nan 8.210 nan 0.000 0.448 37 P HA 0.049 nan 4.420 nan 0.000 0.264 37 P C -2.059 175.247 177.300 0.010 0.000 1.183 37 P CA -0.851 62.254 63.100 0.008 0.000 0.763 37 P CB 0.111 31.816 31.700 0.008 0.000 0.807 38 P HA -0.213 nan 4.420 nan 0.000 0.217 38 P C 0.991 178.298 177.300 0.012 0.000 1.148 38 P CA 1.547 64.654 63.100 0.011 0.000 0.828 38 P CB -0.206 31.501 31.700 0.011 0.000 0.783 39 D N -0.592 119.814 120.400 0.011 0.000 2.264 39 D HA -0.177 4.462 4.640 -0.001 0.000 0.208 39 D C 1.434 177.741 176.300 0.011 0.000 0.966 39 D CA 1.156 55.163 54.000 0.011 0.000 0.864 39 D CB -1.110 39.696 40.800 0.010 0.000 0.933 39 D HN 0.265 nan 8.370 nan 0.000 0.499 40 Q N -0.516 119.290 119.800 0.011 0.000 2.280 40 Q HA 0.168 4.507 4.340 -0.001 0.000 0.201 40 Q C -0.003 176.005 176.000 0.013 0.000 0.890 40 Q CA -0.023 55.786 55.803 0.011 0.000 0.947 40 Q CB 0.559 29.303 28.738 0.010 0.000 1.081 40 Q HN 0.381 nan 8.270 nan 0.000 0.502 41 Q N 0.749 120.557 119.800 0.014 0.000 2.316 41 Q HA 0.471 4.810 4.340 -0.001 0.000 0.264 41 Q C -0.932 175.079 176.000 0.018 0.000 0.987 41 Q CA -0.445 55.368 55.803 0.017 0.000 0.852 41 Q CB 2.263 31.011 28.738 0.017 0.000 1.287 41 Q HN -0.006 nan 8.270 nan 0.000 0.448 42 R N 2.923 123.435 120.500 0.020 0.000 2.534 42 R HA 0.504 4.843 4.340 -0.001 0.000 0.301 42 R C -1.446 174.871 176.300 0.027 0.000 0.961 42 R CA -0.449 55.663 56.100 0.020 0.000 0.871 42 R CB 0.935 31.246 30.300 0.017 0.000 1.170 42 R HN 0.566 nan 8.270 nan 0.000 0.446 43 L N 6.049 127.283 121.223 0.019 0.000 2.282 43 L HA 0.510 4.849 4.340 -0.001 0.000 0.288 43 L C -0.413 176.472 176.870 0.026 0.000 1.033 43 L CA -0.652 54.203 54.840 0.026 0.000 0.807 43 L CB 1.584 43.646 42.059 0.005 0.000 1.209 43 L HN 0.556 nan 8.230 nan 0.000 0.423 44 I N 3.317 123.938 120.570 0.084 0.000 2.465 44 I HA 0.390 4.560 4.170 -0.001 0.000 0.291 44 I C -1.120 175.131 176.117 0.223 0.000 1.014 44 I CA -0.506 60.855 61.300 0.102 0.000 1.093 44 I CB 2.154 40.208 38.000 0.091 0.000 1.267 44 I HN 0.368 nan 8.210 nan 0.000 0.431 45 F N 5.787 125.718 119.950 -0.031 0.000 2.557 45 F HA 0.645 5.173 4.527 0.001 0.000 0.316 45 F C 0.550 176.353 175.800 0.005 0.000 1.141 45 F CA -0.603 57.394 58.000 -0.004 0.000 0.922 45 F CB 1.768 40.720 39.000 -0.080 0.000 1.194 45 F HN 0.659 nan 8.300 nan 0.000 0.443 46 A N 3.773 126.183 122.820 -0.683 0.000 2.822 46 A HA 0.149 4.468 4.320 -0.001 0.000 0.287 46 A C 1.451 178.894 177.584 -0.235 0.000 1.479 46 A CA 1.440 53.140 52.037 -0.561 0.000 0.779 46 A CB -2.275 16.265 19.000 -0.766 0.000 1.022 46 A HN 2.741 nan 8.150 nan 0.000 0.532 47 G N -1.679 107.039 108.800 -0.138 0.000 2.198 47 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.257 47 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.257 47 G C -0.138 174.726 174.900 -0.060 0.000 1.042 47 G CA 1.406 46.454 45.100 -0.087 0.000 0.791 47 G HN 1.823 nan 8.290 nan 0.000 0.502 48 K N -0.058 120.310 120.400 -0.054 0.000 2.482 48 K HA 0.420 4.739 4.320 -0.001 0.000 0.251 48 K C 0.089 176.658 176.600 -0.052 0.000 0.936 48 K CA -0.746 55.517 56.287 -0.039 0.000 0.791 48 K CB 1.188 33.672 32.500 -0.028 0.000 1.213 48 K HN 0.241 nan 8.250 nan 0.000 0.428 49 Q N 3.398 123.174 119.800 -0.039 0.000 2.332 49 Q HA 0.214 4.554 4.340 -0.001 0.000 0.263 49 Q C -0.449 175.486 176.000 -0.108 0.000 0.979 49 Q CA -0.024 55.752 55.803 -0.045 0.000 0.885 49 Q CB 0.911 29.643 28.738 -0.010 0.000 1.218 49 Q HN 0.421 nan 8.270 nan 0.000 0.405 50 L N 2.420 123.556 121.223 -0.145 0.000 2.307 50 L HA 0.345 4.684 4.340 -0.001 0.000 0.282 50 L C 0.130 177.006 176.870 0.010 0.000 1.051 50 L CA -0.464 54.233 54.840 -0.238 0.000 0.804 50 L CB 1.019 42.897 42.059 -0.303 0.000 1.197 50 L HN 0.518 nan 8.230 nan 0.000 0.431 51 E N 1.501 121.805 120.200 0.172 0.000 2.216 51 E HA 0.064 4.413 4.350 -0.001 0.000 0.279 51 E C -0.237 176.443 176.600 0.133 0.000 0.997 51 E CA -0.723 55.767 56.400 0.150 0.000 0.817 51 E CB 1.619 31.420 29.700 0.168 0.000 1.096 51 E HN 0.501 nan 8.360 nan 0.000 0.393 52 D N 2.806 123.254 120.400 0.079 0.000 2.191 52 D HA -0.174 4.465 4.640 -0.001 0.000 0.195 52 D C 1.758 178.092 176.300 0.057 0.000 1.003 52 D CA 1.532 55.568 54.000 0.059 0.000 0.867 52 D CB -0.148 40.675 40.800 0.039 0.000 0.926 52 D HN 0.721 nan 8.370 nan 0.000 0.450 53 G N 0.126 108.959 108.800 0.055 0.000 2.494 53 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.216 53 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.216 53 G C 0.921 175.836 174.900 0.025 0.000 1.140 53 G CA -0.086 45.034 45.100 0.033 0.000 0.801 53 G HN 0.072 nan 8.290 nan 0.000 0.536 54 R N 0.858 121.388 120.500 0.050 0.000 2.615 54 R HA 0.346 4.685 4.340 -0.001 0.000 0.270 54 R C 0.644 176.954 176.300 0.016 0.000 1.081 54 R CA -0.007 56.084 56.100 -0.015 0.000 1.154 54 R CB 0.176 30.417 30.300 -0.097 0.000 1.063 54 R HN 0.271 nan 8.270 nan 0.000 0.519 55 T N -2.415 112.103 114.554 -0.058 0.000 2.912 55 T HA 0.335 4.684 4.350 -0.001 0.000 0.280 55 T C 1.739 176.444 174.700 0.008 0.000 0.989 55 T CA -0.880 61.206 62.100 -0.023 0.000 0.995 55 T CB 0.711 69.549 68.868 -0.051 0.000 1.077 55 T HN 0.426 nan 8.240 nan 0.000 0.531 56 L N 0.967 122.198 121.223 0.013 0.000 2.141 56 L HA -0.057 4.283 4.340 -0.001 0.000 0.209 56 L C 3.146 180.009 176.870 -0.011 0.000 1.094 56 L CA 1.431 56.280 54.840 0.015 0.000 0.763 56 L CB -0.830 41.199 42.059 -0.050 0.000 0.908 56 L HN 0.928 nan 8.230 nan 0.000 0.437 57 S N -0.940 114.735 115.700 -0.042 0.000 2.383 57 S HA -0.190 4.279 4.470 -0.001 0.000 0.227 57 S C 1.549 176.109 174.600 -0.066 0.000 1.026 57 S CA 1.186 59.359 58.200 -0.046 0.000 0.981 57 S CB -0.429 62.740 63.200 -0.052 0.000 0.818 57 S HN 0.332 nan 8.310 nan 0.000 0.472 58 D N 0.989 121.304 120.400 -0.141 0.000 2.190 58 D HA -0.083 4.556 4.640 -0.001 0.000 0.200 58 D C 0.889 176.996 176.300 -0.321 0.000 0.992 58 D CA 1.204 55.038 54.000 -0.278 0.000 0.854 58 D CB -0.359 40.173 40.800 -0.447 0.000 0.936 58 D HN 0.689 nan 8.370 nan 0.000 0.462 59 Y N -0.178 120.133 120.300 0.018 0.000 2.524 59 Y HA 0.143 4.691 4.550 -0.003 0.000 0.266 59 Y C 0.365 176.323 175.900 0.097 0.000 1.180 59 Y CA -0.577 57.568 58.100 0.076 0.000 1.244 59 Y CB 0.093 38.605 38.460 0.087 0.000 1.125 59 Y HN -0.208 nan 8.280 nan 0.000 0.524 60 N N 0.932 119.709 118.700 0.128 0.000 2.721 60 N HA -0.222 4.518 4.740 -0.001 0.000 0.249 60 N C -0.707 174.851 175.510 0.079 0.000 1.072 60 N CA 0.803 53.915 53.050 0.102 0.000 0.710 60 N CB -1.560 37.008 38.487 0.136 0.000 0.993 60 N HN 0.428 nan 8.380 nan 0.000 0.547 61 I N 1.188 121.721 120.570 -0.061 0.000 2.406 61 I HA -0.027 4.142 4.170 -0.001 0.000 0.293 61 I C 1.178 177.215 176.117 -0.134 0.000 1.101 61 I CA 0.196 61.327 61.300 -0.282 0.000 1.334 61 I CB 0.314 38.030 38.000 -0.472 0.000 1.421 61 I HN 0.022 nan 8.210 nan 0.000 0.513 62 Q N 5.910 125.674 119.800 -0.060 0.000 2.185 62 Q HA 0.318 4.657 4.340 -0.001 0.000 0.225 62 Q C -0.129 175.851 176.000 -0.033 0.000 0.983 62 Q CA -1.087 54.703 55.803 -0.022 0.000 0.950 62 Q CB 1.103 29.858 28.738 0.028 0.000 1.176 62 Q HN 0.478 nan 8.270 nan 0.000 0.510 63 K N 1.185 121.572 120.400 -0.023 0.000 2.489 63 K HA -0.092 4.228 4.320 -0.001 0.000 0.278 63 K C -0.487 176.111 176.600 -0.004 0.000 1.000 63 K CA 0.072 56.338 56.287 -0.035 0.000 1.012 63 K CB 0.451 32.938 32.500 -0.022 0.000 0.903 63 K HN 0.512 nan 8.250 nan 0.000 0.485 64 E N -0.868 119.300 120.200 -0.054 0.000 3.628 64 E HA -0.158 4.192 4.350 -0.001 0.000 0.309 64 E C -0.811 175.924 176.600 0.226 0.000 0.839 64 E CA 1.018 57.455 56.400 0.062 0.000 1.123 64 E CB -2.077 27.737 29.700 0.190 0.000 1.568 64 E HN 0.721 nan 8.360 nan 0.000 0.440 65 S N 0.662 116.419 115.700 0.096 0.000 2.572 65 S HA 0.288 4.758 4.470 -0.001 0.000 0.279 65 S C 0.447 175.171 174.600 0.206 0.000 1.341 65 S CA 0.206 58.494 58.200 0.146 0.000 1.043 65 S CB 1.019 64.201 63.200 -0.030 0.000 0.887 65 S HN 0.151 nan 8.310 nan 0.000 0.516 66 T N 3.844 118.542 114.554 0.239 0.000 2.756 66 T HA 0.417 4.766 4.350 -0.001 0.000 0.290 66 T C -0.072 174.630 174.700 0.004 0.000 0.985 66 T CA -0.455 61.728 62.100 0.138 0.000 0.955 66 T CB 0.134 69.018 68.868 0.027 0.000 0.930 66 T HN 0.328 nan 8.240 nan 0.000 0.451 67 L N 3.307 124.504 121.223 -0.044 0.000 2.379 67 L HA 0.484 4.823 4.340 -0.001 0.000 0.269 67 L C 0.029 176.782 176.870 -0.195 0.000 1.084 67 L CA -0.905 53.907 54.840 -0.048 0.000 0.802 67 L CB 0.628 42.669 42.059 -0.029 0.000 1.175 67 L HN 0.677 nan 8.230 nan 0.000 0.448 68 H N 1.709 120.842 119.070 0.105 0.000 2.504 68 H HA 0.372 4.928 4.556 0.001 0.000 0.322 68 H C -0.658 174.695 175.328 0.041 0.000 1.055 68 H CA -0.627 55.459 56.048 0.063 0.000 1.231 68 H CB 1.739 31.529 29.762 0.046 0.000 1.417 68 H HN 0.258 nan 8.280 nan 0.000 0.472 69 L N 4.789 126.093 121.223 0.135 0.000 2.276 69 L HA 0.460 4.800 4.340 -0.001 0.000 0.286 69 L C -1.097 175.818 176.870 0.075 0.000 1.061 69 L CA -0.313 54.576 54.840 0.082 0.000 0.807 69 L CB 0.723 42.815 42.059 0.056 0.000 1.177 69 L HN 0.444 nan 8.230 nan 0.000 0.429 70 V N 5.569 125.515 119.914 0.054 0.000 2.735 70 V HA 0.352 4.471 4.120 -0.001 0.000 0.310 70 V C -0.256 175.853 176.094 0.025 0.000 1.061 70 V CA -1.028 61.293 62.300 0.036 0.000 0.913 70 V CB 1.900 33.739 31.823 0.027 0.000 1.005 70 V HN 0.720 nan 8.190 nan 0.000 0.428 71 L N 4.448 125.683 121.223 0.020 0.000 2.559 71 L HA 0.138 4.477 4.340 -0.001 0.000 0.282 71 L C 0.544 177.422 176.870 0.013 0.000 1.232 71 L CA 0.906 55.755 54.840 0.015 0.000 0.885 71 L CB -0.102 41.965 42.059 0.012 0.000 1.131 71 L HN 0.754 nan 8.230 nan 0.000 0.498 72 R N 5.511 126.018 120.500 0.012 0.000 2.396 72 R HA 0.314 4.653 4.340 -0.001 0.000 0.292 72 R C -1.254 175.052 176.300 0.009 0.000 1.240 72 R CA -0.848 55.259 56.100 0.011 0.000 1.270 72 R CB 0.290 30.597 30.300 0.012 0.000 1.108 72 R HN 0.529 nan 8.270 nan 0.000 0.573 73 L N 3.504 124.731 121.223 0.007 0.000 2.455 73 L HA 0.169 4.508 4.340 -0.001 0.000 0.272 73 L C 1.425 178.299 176.870 0.006 0.000 1.174 73 L CA 0.850 55.694 54.840 0.006 0.000 0.869 73 L CB 0.072 42.134 42.059 0.005 0.000 1.130 73 L HN 0.705 nan 8.230 nan 0.000 0.474 74 R N 0.000 120.504 120.500 0.006 0.000 2.786 74 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 74 R CA 0.000 56.104 56.100 0.006 0.000 0.921 74 R CB 0.000 nan 30.300 nan 0.000 0.687 74 R HN 0.000 nan 8.270 nan 0.000 0.535