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 2dyr_1_G DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 S N -1.595 114.080 115.700 -0.042 0.000 2.893 2 S HA 0.543 5.013 4.470 -0.000 0.000 0.258 2 S C 0.834 175.395 174.600 -0.065 0.000 1.034 2 S CA 1.607 59.765 58.200 -0.070 0.000 1.167 2 S CB -0.575 62.570 63.200 -0.091 0.000 1.137 2 S HN 2.656 nan 8.310 nan 0.000 0.650 3 A N 1.300 124.094 122.820 -0.043 0.000 4.614 3 A HA 0.082 4.402 4.320 -0.000 0.000 0.295 3 A C 1.037 178.595 177.584 -0.043 0.000 2.112 3 A CA 1.018 53.031 52.037 -0.040 0.000 0.741 3 A CB -1.955 17.019 19.000 -0.044 0.000 1.227 3 A HN 1.965 nan 8.150 nan 0.000 0.382 4 A N -2.275 120.513 122.820 -0.054 0.000 2.402 4 A HA 0.404 4.724 4.320 -0.000 0.000 0.220 4 A C 0.532 178.080 177.584 -0.060 0.000 2.882 4 A CA 1.113 53.120 52.037 -0.050 0.000 1.576 4 A CB -0.501 18.477 19.000 -0.038 0.000 0.195 4 A HN 0.822 nan 8.150 nan 0.000 0.557 5 K N -1.332 119.021 120.400 -0.078 0.000 3.705 5 K HA 0.738 5.058 4.320 -0.000 0.000 0.259 5 K C 1.285 177.828 176.600 -0.094 0.000 0.995 5 K CA -0.017 56.211 56.287 -0.098 0.000 1.722 5 K CB 0.416 32.829 32.500 -0.144 0.000 3.149 5 K HN 0.402 nan 8.250 nan 0.000 0.897 6 G N -0.378 108.360 108.800 -0.103 0.000 4.253 6 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.169 6 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.169 6 G C 0.307 175.200 174.900 -0.012 0.000 1.295 6 G CA 0.790 45.849 45.100 -0.069 0.000 1.021 6 G HN 0.610 nan 8.290 nan 0.000 0.381 7 D N 0.444 120.814 120.400 -0.051 0.000 2.779 7 D HA -0.429 4.211 4.640 -0.000 0.000 0.587 7 D C 1.372 177.710 176.300 0.063 0.000 0.565 7 D CA 3.348 57.328 54.000 -0.034 0.000 1.496 7 D CB -0.792 39.930 40.800 -0.129 0.000 0.194 7 D HN 0.618 nan 8.370 nan 0.000 0.195 8 H N -2.340 116.676 119.070 -0.090 0.000 3.486 8 H HA -0.207 4.349 4.556 -0.000 0.000 0.251 8 H C 1.385 176.698 175.328 -0.025 0.000 1.043 8 H CA 1.631 57.649 56.048 -0.051 0.000 1.205 8 H CB -1.556 28.180 29.762 -0.043 0.000 1.257 8 H HN 0.367 nan 8.280 nan 0.000 0.318 9 G N -0.789 108.040 108.800 0.048 0.000 2.471 9 G HA2 0.315 4.275 3.960 -0.000 0.000 0.219 9 G HA3 0.315 4.275 3.960 -0.000 0.000 0.219 9 G C 0.848 175.756 174.900 0.014 0.000 1.125 9 G CA 0.883 46.001 45.100 0.030 0.000 0.775 9 G HN 0.834 nan 8.290 nan 0.000 0.548 13 A N -0.346 122.579 122.820 0.175 0.000 1.902 13 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 13 A C 2.223 179.910 177.584 0.173 0.000 1.181 13 A CA 2.319 54.461 52.037 0.175 0.000 0.623 13 A CB -0.486 18.575 19.000 0.103 0.000 0.818 13 A HN 0.629 nan 8.150 nan 0.000 0.443 14 R N -0.974 119.604 120.500 0.130 0.000 2.096 14 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 14 R C 2.090 178.482 176.300 0.153 0.000 1.127 14 R CA 1.917 58.093 56.100 0.126 0.000 0.968 14 R CB -0.451 29.910 30.300 0.100 0.000 0.861 14 R HN 0.505 nan 8.270 nan 0.000 0.440 15 T N -0.587 114.023 114.554 0.093 0.000 2.777 15 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 15 T C 1.063 175.681 174.700 -0.136 0.000 1.040 15 T CA 1.456 63.532 62.100 -0.041 0.000 1.141 15 T CB -0.248 68.489 68.868 -0.218 0.000 0.868 15 T HN 0.442 nan 8.240 nan 0.000 0.444 16 W N 1.604 122.924 121.300 0.034 0.000 2.425 16 W HA 0.110 4.770 4.660 -0.000 0.000 0.277 16 W C 2.655 179.173 176.519 -0.002 0.000 1.231 16 W CA 0.128 57.474 57.345 0.001 0.000 1.248 16 W CB -0.100 29.343 29.460 -0.028 0.000 1.117 16 W HN 0.052 nan 8.180 nan 0.000 0.568 17 R N 0.141 120.754 120.500 0.188 0.000 2.090 17 R HA -0.139 4.201 4.340 -0.000 0.000 0.228 17 R C 2.069 178.458 176.300 0.148 0.000 1.110 17 R CA 1.221 57.376 56.100 0.091 0.000 0.973 17 R CB -1.018 29.364 30.300 0.137 0.000 0.869 17 R HN 0.275 nan 8.270 nan 0.000 0.440 18 F N 1.231 121.196 119.950 0.025 0.000 2.095 18 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 18 F C 2.026 177.816 175.800 -0.017 0.000 1.104 18 F CA 1.116 59.130 58.000 0.023 0.000 1.232 18 F CB 0.009 38.988 39.000 -0.034 0.000 0.987 18 F HN 0.009 nan 8.300 nan 0.000 0.475 19 L N -0.536 120.789 121.223 0.170 0.000 2.093 19 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 19 L C 2.312 179.215 176.870 0.054 0.000 1.085 19 L CA 1.500 56.353 54.840 0.022 0.000 0.755 19 L CB -0.939 41.009 42.059 -0.186 0.000 0.904 19 L HN 0.131 nan 8.230 nan 0.000 0.435 20 T N -0.374 114.181 114.554 0.002 0.000 2.674 20 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 20 T C 1.554 176.173 174.700 -0.135 0.000 1.039 20 T CA 1.627 63.635 62.100 -0.153 0.000 1.150 20 T CB -0.313 68.301 68.868 -0.423 0.000 0.864 20 T HN 0.203 nan 8.240 nan 0.000 0.427 21 F N 0.461 120.460 119.950 0.083 0.000 2.569 21 F HA 0.262 4.789 4.527 -0.000 0.000 0.295 21 F C 2.553 178.389 175.800 0.059 0.000 1.115 21 F CA 0.091 58.120 58.000 0.048 0.000 1.450 21 F CB 0.024 39.030 39.000 0.010 0.000 1.107 21 F HN 0.226 nan 8.300 nan 0.000 0.563 22 G N -0.741 108.230 108.800 0.285 0.000 2.796 22 G HA2 0.061 4.021 3.960 -0.000 0.000 0.210 22 G HA3 0.061 4.021 3.960 -0.000 0.000 0.210 22 G C 1.080 176.076 174.900 0.161 0.000 1.146 22 G CA 0.453 45.703 45.100 0.250 0.000 0.779 22 G HN 0.253 nan 8.290 nan 0.000 0.535 23 L N -0.628 120.666 121.223 0.118 0.000 2.691 23 L HA 0.629 4.969 4.340 -0.000 0.000 0.185 23 L C 2.657 179.555 176.870 0.047 0.000 1.081 23 L CA 1.382 56.258 54.840 0.060 0.000 0.865 23 L CB -0.612 41.459 42.059 0.020 0.000 1.370 23 L HN 0.023 nan 8.230 nan 0.000 0.488 24 A N 0.556 123.402 122.820 0.043 0.000 1.835 24 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 24 A C 2.160 179.764 177.584 0.032 0.000 1.199 24 A CA 2.300 54.355 52.037 0.030 0.000 0.615 24 A CB -1.150 17.862 19.000 0.021 0.000 0.838 24 A HN 0.461 nan 8.150 nan 0.000 0.444 25 L N -0.663 120.592 121.223 0.054 0.000 2.083 25 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 25 L C -0.510 176.397 176.870 0.062 0.000 1.083 25 L CA 1.305 56.188 54.840 0.073 0.000 0.752 25 L CB -1.441 40.706 42.059 0.146 0.000 0.899 25 L HN 0.256 nan 8.230 nan 0.000 0.433 26 P HA -0.095 nan 4.420 nan 0.000 0.217 26 P C 1.773 179.084 177.300 0.019 0.000 1.150 26 P CA 1.204 64.332 63.100 0.046 0.000 0.832 26 P CB 0.142 31.875 31.700 0.055 0.000 0.787 27 S N -0.849 114.860 115.700 0.015 0.000 2.368 27 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 27 S C 1.954 176.539 174.600 -0.024 0.000 1.030 27 S CA 1.113 59.310 58.200 -0.005 0.000 0.999 27 S CB -1.117 62.082 63.200 -0.003 0.000 0.844 27 S HN -0.031 nan 8.310 nan 0.000 0.459 28 V N 1.843 121.746 119.914 -0.018 0.000 2.515 28 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 28 V C 2.555 178.618 176.094 -0.052 0.000 1.058 28 V CA 1.537 63.814 62.300 -0.039 0.000 1.064 28 V CB -1.094 30.716 31.823 -0.021 0.000 0.675 28 V HN 0.528 nan 8.190 nan 0.000 0.461 29 A N -0.421 122.385 122.820 -0.024 0.000 1.930 29 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 29 A C 2.217 179.775 177.584 -0.044 0.000 1.175 29 A CA 1.508 53.531 52.037 -0.023 0.000 0.627 29 A CB -0.414 18.589 19.000 0.005 0.000 0.815 29 A HN 0.481 nan 8.150 nan 0.000 0.443 30 L N -0.940 120.258 121.223 -0.043 0.000 2.027 30 L HA -0.220 4.120 4.340 -0.000 0.000 0.206 30 L C 2.647 179.459 176.870 -0.096 0.000 1.074 30 L CA 1.285 56.093 54.840 -0.054 0.000 0.745 30 L CB -0.479 41.557 42.059 -0.038 0.000 0.898 30 L HN 0.473 nan 8.230 nan 0.000 0.433 31 C N -0.907 118.326 119.300 -0.111 0.000 2.419 31 C HA -0.134 4.326 4.460 -0.000 0.000 0.281 31 C C 2.830 177.668 174.990 -0.253 0.000 1.336 31 C CA 1.251 60.172 59.018 -0.163 0.000 1.770 31 C CB -0.911 26.742 27.740 -0.144 0.000 1.929 31 C HN 0.530 nan 8.230 nan 0.000 0.509 32 T N 0.802 115.209 114.554 -0.245 0.000 2.904 32 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 32 T C 1.816 176.342 174.700 -0.289 0.000 1.059 32 T CA 0.688 62.564 62.100 -0.373 0.000 1.137 32 T CB -0.166 68.562 68.868 -0.234 0.000 0.879 32 T HN 0.340 nan 8.240 nan 0.000 0.467 33 L N 2.154 123.289 121.223 -0.147 0.000 2.005 33 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 33 L C 2.334 179.139 176.870 -0.108 0.000 1.072 33 L CA 1.689 56.489 54.840 -0.067 0.000 0.744 33 L CB -1.146 40.886 42.059 -0.044 0.000 0.895 33 L HN 0.315 nan 8.230 nan 0.000 0.433 34 N N -0.678 117.911 118.700 -0.185 0.000 2.069 34 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 34 N C 1.727 177.012 175.510 -0.374 0.000 1.031 34 N CA 1.951 54.809 53.050 -0.320 0.000 0.852 34 N CB 0.213 38.513 38.487 -0.313 0.000 1.018 34 N HN 0.269 nan 8.380 nan 0.000 0.423 35 S N -0.234 115.273 115.700 -0.322 0.000 2.356 35 S HA -0.077 4.393 4.470 -0.000 0.000 0.223 35 S C 0.573 175.214 174.600 0.069 0.000 1.032 35 S CA 0.823 58.853 58.200 -0.283 0.000 1.005 35 S CB -0.329 62.480 63.200 -0.652 0.000 0.867 35 S HN 0.478 nan 8.310 nan 0.000 0.449 36 W N 1.476 122.748 121.300 -0.047 0.000 1.992 36 W HA 0.445 5.105 4.660 -0.000 0.000 0.449 36 W C 0.649 177.158 176.519 -0.017 0.000 0.617 36 W CA -0.631 56.702 57.345 -0.021 0.000 2.341 36 W CB 0.087 29.537 29.460 -0.017 0.000 1.156 36 W HN 0.253 nan 8.180 nan 0.000 0.538 37 L N -1.180 120.177 121.223 0.223 0.000 1.906 37 L HA 0.107 4.447 4.340 -0.000 0.000 0.169 37 L C 1.631 178.657 176.870 0.260 0.000 1.261 37 L CA 0.609 55.550 54.840 0.168 0.000 1.110 37 L CB -0.198 41.909 42.059 0.079 0.000 2.318 37 L HN -0.083 nan 8.230 nan 0.000 0.489 38 H N 0.518 119.647 119.070 0.098 0.000 2.563 38 H HA 0.241 4.797 4.556 -0.000 0.000 0.272 38 H C 1.708 177.100 175.328 0.106 0.000 1.005 38 H CA 0.444 56.541 56.048 0.080 0.000 1.171 38 H CB -0.702 29.096 29.762 0.059 0.000 1.351 38 H HN 0.489 nan 8.280 nan 0.000 0.602 39 S N -0.252 115.607 115.700 0.265 0.000 2.118 39 S HA 0.171 4.641 4.470 -0.000 0.000 0.160 39 S C 1.040 175.726 174.600 0.142 0.000 1.407 39 S CA 0.019 58.356 58.200 0.228 0.000 2.425 39 S CB -0.749 62.605 63.200 0.255 0.000 0.270 39 S HN 0.605 nan 8.310 nan 0.000 0.349 40 G N 1.139 109.978 108.800 0.065 0.000 3.276 40 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.679 40 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.679 40 G C -0.662 174.297 174.900 0.098 0.000 0.911 40 G CA -0.169 44.927 45.100 -0.007 0.000 0.797 40 G HN 0.924 nan 8.290 nan 0.000 0.503 41 H N 2.405 121.486 119.070 0.019 0.000 3.226 41 H HA 0.132 4.688 4.556 -0.000 0.000 0.260 41 H C 1.612 176.950 175.328 0.017 0.000 0.967 41 H CA 0.411 56.468 56.048 0.016 0.000 1.435 41 H CB 0.278 30.040 29.762 0.001 0.000 1.533 41 H HN 0.508 nan 8.280 nan 0.000 0.525 42 R N 2.257 122.843 120.500 0.145 0.000 2.438 42 R HA 0.029 4.369 4.340 -0.000 0.000 0.287 42 R C 0.738 177.078 176.300 0.067 0.000 1.077 42 R CA -0.483 55.668 56.100 0.086 0.000 1.034 42 R CB 1.033 31.376 30.300 0.073 0.000 0.993 42 R HN 0.613 nan 8.270 nan 0.000 0.459 43 E N 4.695 124.923 120.200 0.047 0.000 2.493 43 E HA -0.104 4.246 4.350 -0.000 0.000 0.255 43 E C -0.228 176.385 176.600 0.020 0.000 0.999 43 E CA 0.078 56.493 56.400 0.024 0.000 0.934 43 E CB 0.449 30.160 29.700 0.018 0.000 0.940 43 E HN 0.422 nan 8.360 nan 0.000 0.473 44 R N 5.377 125.872 120.500 -0.009 0.000 2.570 44 R HA 0.184 4.524 4.340 -0.000 0.000 0.277 44 R C -2.012 174.312 176.300 0.039 0.000 1.039 44 R CA -1.048 55.056 56.100 0.008 0.000 1.065 44 R CB -0.100 30.147 30.300 -0.087 0.000 0.964 44 R HN 0.217 nan 8.270 nan 0.000 0.428 45 P HA 0.056 nan 4.420 nan 0.000 0.272 45 P C -0.516 176.908 177.300 0.206 0.000 1.230 45 P CA -0.346 62.839 63.100 0.142 0.000 0.788 45 P CB 0.732 32.524 31.700 0.153 0.000 0.949 46 A N 2.649 125.566 122.820 0.162 0.000 2.531 46 A HA 0.100 4.420 4.320 -0.000 0.000 0.236 46 A C -0.061 177.687 177.584 0.274 0.000 1.062 46 A CA -0.193 51.959 52.037 0.191 0.000 0.760 46 A CB -0.679 18.387 19.000 0.109 0.000 0.995 46 A HN 0.596 nan 8.150 nan 0.000 0.501 47 F N 2.511 122.581 119.950 0.200 0.000 2.427 47 F HA 0.593 5.120 4.527 -0.000 0.000 0.352 47 F C -0.211 175.576 175.800 -0.023 0.000 1.100 47 F CA -0.290 57.773 58.000 0.105 0.000 1.191 47 F CB 0.394 39.453 39.000 0.098 0.000 1.128 47 F HN 0.393 nan 8.300 nan 0.000 0.533 48 I N 7.996 128.007 120.570 -0.931 0.000 2.478 48 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 48 I C -2.217 173.104 176.117 -1.325 0.000 1.042 48 I CA -2.109 58.603 61.300 -0.980 0.000 1.067 48 I CB 2.069 39.533 38.000 -0.893 0.000 1.233 48 I HN 0.448 nan 8.210 nan 0.000 0.431 49 P HA 0.084 nan 4.420 nan 0.000 0.231 49 P C -0.812 176.166 177.300 -0.537 0.000 1.756 49 P CA -0.142 62.517 63.100 -0.734 0.000 0.990 49 P CB -0.652 30.823 31.700 -0.376 0.000 1.973 50 Y N 0.590 120.666 120.300 -0.372 0.000 2.712 50 Y HA -0.068 4.482 4.550 -0.000 0.000 0.333 50 Y C 2.227 177.980 175.900 -0.245 0.000 1.225 50 Y CA 0.562 58.542 58.100 -0.200 0.000 1.499 50 Y CB 0.103 38.436 38.460 -0.211 0.000 1.288 50 Y HN 0.362 nan 8.280 nan 0.000 0.575 51 H N 1.921 121.130 119.070 0.232 0.000 2.547 51 H HA -0.076 4.480 4.556 -0.000 0.000 0.272 51 H C 1.401 176.818 175.328 0.148 0.000 0.989 51 H CA 1.316 57.449 56.048 0.143 0.000 1.214 51 H CB 0.249 30.083 29.762 0.120 0.000 1.389 51 H HN 0.773 nan 8.280 nan 0.000 0.577 52 H N -0.985 118.169 119.070 0.139 0.000 2.539 52 H HA 0.256 4.812 4.556 -0.000 0.000 0.269 52 H C 0.497 175.856 175.328 0.051 0.000 0.980 52 H CA -0.064 56.028 56.048 0.072 0.000 1.152 52 H CB 0.044 29.823 29.762 0.029 0.000 1.407 52 H HN 0.144 nan 8.280 nan 0.000 0.564 53 L N 0.068 121.127 121.223 -0.273 0.000 2.256 53 L HA 0.410 4.750 4.340 -0.000 0.000 0.261 53 L C 0.394 177.228 176.870 -0.060 0.000 1.022 53 L CA -1.598 53.125 54.840 -0.194 0.000 0.828 53 L CB 1.338 43.237 42.059 -0.267 0.000 1.374 53 L HN -0.095 nan 8.230 nan 0.000 0.436 54 R N 0.743 121.242 120.500 -0.002 0.000 3.322 54 R HA -0.149 4.191 4.340 -0.000 0.000 0.253 54 R C -0.543 175.773 176.300 0.025 0.000 0.987 54 R CA 0.284 56.407 56.100 0.038 0.000 0.666 54 R CB -1.957 28.370 30.300 0.045 0.000 1.072 54 R HN 0.275 nan 8.270 nan 0.000 0.447 55 I N 0.971 121.558 120.570 0.029 0.000 2.710 55 I HA -0.038 4.132 4.170 -0.000 0.000 0.286 55 I C 0.860 176.950 176.117 -0.045 0.000 1.181 55 I CA 0.768 62.071 61.300 0.005 0.000 1.430 55 I CB 0.400 38.411 38.000 0.018 0.000 1.367 55 I HN 0.180 nan 8.210 nan 0.000 0.577 56 R N 4.554 125.006 120.500 -0.080 0.000 2.680 56 R HA 0.190 4.530 4.340 -0.000 0.000 0.278 56 R C 0.564 176.780 176.300 -0.139 0.000 1.582 56 R CA -0.186 55.816 56.100 -0.164 0.000 1.177 56 R CB 1.114 31.327 30.300 -0.144 0.000 1.232 56 R HN 0.742 nan 8.270 nan 0.000 0.528 57 T N -2.134 112.326 114.554 -0.158 0.000 3.022 57 T HA 0.201 4.551 4.350 -0.000 0.000 0.250 57 T C 0.584 175.199 174.700 -0.141 0.000 1.060 57 T CA 0.161 62.192 62.100 -0.114 0.000 1.013 57 T CB 0.840 69.659 68.868 -0.081 0.000 0.982 57 T HN 0.327 nan 8.240 nan 0.000 0.508 58 K N 1.650 121.918 120.400 -0.220 0.000 2.569 58 K HA 0.443 4.763 4.320 -0.000 0.000 0.259 58 K C -3.147 173.235 176.600 -0.362 0.000 0.932 58 K CA -1.545 54.607 56.287 -0.225 0.000 0.833 58 K CB 1.839 34.232 32.500 -0.178 0.000 1.340 58 K HN -0.118 nan 8.250 nan 0.000 0.429 59 P HA 0.104 nan 4.420 nan 0.000 0.271 59 P C -0.613 176.417 177.300 -0.451 0.000 1.218 59 P CA -0.043 62.836 63.100 -0.367 0.000 0.780 59 P CB 0.294 31.872 31.700 -0.204 0.000 0.901 60 F N 0.173 119.852 119.950 -0.451 0.000 2.506 60 F HA -0.012 4.515 4.527 -0.000 0.000 0.351 60 F C 1.900 177.270 175.800 -0.716 0.000 1.136 60 F CA 0.277 57.763 58.000 -0.855 0.000 1.298 60 F CB 0.122 38.207 39.000 -1.526 0.000 1.145 60 F HN 0.237 nan 8.300 nan 0.000 0.593 61 S N 1.717 117.204 115.700 -0.355 0.000 2.851 61 S HA 0.030 4.500 4.470 -0.000 0.000 0.227 61 S C -0.859 173.877 174.600 0.227 0.000 0.958 61 S CA -0.186 58.022 58.200 0.014 0.000 0.990 61 S CB -0.928 62.381 63.200 0.182 0.000 0.790 61 S HN 0.569 nan 8.310 nan 0.000 0.509 62 W N -1.957 119.432 121.300 0.149 0.000 3.042 62 W HA 0.709 5.369 4.660 -0.000 0.000 0.342 62 W C 0.512 177.059 176.519 0.048 0.000 1.240 62 W CA -0.591 56.800 57.345 0.077 0.000 1.166 62 W CB -0.134 29.358 29.460 0.054 0.000 1.469 62 W HN 0.131 nan 8.180 nan 0.000 0.579 63 G N 1.863 110.807 108.800 0.240 0.000 2.634 63 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.309 63 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.309 63 G C 0.450 175.377 174.900 0.044 0.000 1.265 63 G CA 1.520 46.683 45.100 0.105 0.000 0.998 63 G HN 1.338 nan 8.290 nan 0.000 0.551 64 D N 1.158 121.588 120.400 0.050 0.000 2.325 64 D HA 0.383 5.023 4.640 -0.000 0.000 0.225 64 D C 1.748 178.061 176.300 0.022 0.000 1.096 64 D CA 1.008 55.036 54.000 0.046 0.000 0.844 64 D CB -0.399 40.448 40.800 0.078 0.000 0.925 64 D HN 2.148 nan 8.370 nan 0.000 0.513 65 G N 0.905 109.693 108.800 -0.021 0.000 2.189 65 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.267 65 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.267 65 G C 0.926 175.828 174.900 0.003 0.000 0.975 65 G CA 0.502 45.554 45.100 -0.080 0.000 0.644 65 G HN 0.525 nan 8.290 nan 0.000 0.537 66 N N -0.485 118.259 118.700 0.073 0.000 2.171 66 N HA 0.192 4.932 4.740 -0.000 0.000 0.212 66 N C 0.122 175.593 175.510 -0.066 0.000 1.184 66 N CA 0.028 53.084 53.050 0.011 0.000 0.888 66 N CB 0.411 38.833 38.487 -0.109 0.000 1.038 66 N HN 0.548 nan 8.380 nan 0.000 0.517 67 H N -0.537 118.536 119.070 0.005 0.000 2.459 67 H HA 0.300 4.856 4.556 -0.000 0.000 0.332 67 H C 0.232 175.499 175.328 -0.100 0.000 1.094 67 H CA -0.608 55.367 56.048 -0.121 0.000 1.224 67 H CB 1.256 30.874 29.762 -0.240 0.000 1.449 67 H HN 0.032 nan 8.280 nan 0.000 0.484 68 T N -0.495 114.064 114.554 0.008 0.000 2.802 68 T HA -0.050 4.300 4.350 -0.000 0.000 0.305 68 T C 1.381 176.138 174.700 0.095 0.000 1.053 68 T CA -0.404 61.591 62.100 -0.174 0.000 1.058 68 T CB 0.473 69.350 68.868 0.016 0.000 0.988 68 T HN 0.530 nan 8.240 nan 0.000 0.539 69 F N 0.402 120.225 119.950 -0.212 0.000 2.120 69 F HA 0.067 4.594 4.527 -0.000 0.000 0.300 69 F C 1.218 176.598 175.800 -0.700 0.000 1.095 69 F CA 1.345 58.893 58.000 -0.754 0.000 1.249 69 F CB -0.066 38.179 39.000 -1.258 0.000 0.995 69 F HN 0.571 nan 8.300 nan 0.000 0.480 70 F N -1.265 118.731 119.950 0.077 0.000 2.893 70 F HA 0.170 4.697 4.527 -0.000 0.000 0.340 70 F C 0.000 175.833 175.800 0.054 0.000 1.300 70 F CA -0.846 57.170 58.000 0.027 0.000 1.227 70 F CB -0.631 38.405 39.000 0.060 0.000 1.044 70 F HN -0.191 nan 8.300 nan 0.000 0.512 71 H N 1.792 120.926 119.070 0.105 0.000 3.070 71 H HA 0.016 4.572 4.556 -0.000 0.000 0.313 71 H C -0.059 175.331 175.328 0.104 0.000 0.997 71 H CA 0.489 56.606 56.048 0.114 0.000 1.438 71 H CB 0.414 30.267 29.762 0.152 0.000 1.455 71 H HN 0.206 nan 8.280 nan 0.000 0.575 72 N N 6.165 124.621 118.700 -0.406 0.000 2.518 72 N HA 0.198 4.938 4.740 -0.000 0.000 0.254 72 N C -2.171 173.101 175.510 -0.396 0.000 0.979 72 N CA -2.484 50.408 53.050 -0.263 0.000 0.930 72 N CB 1.592 40.005 38.487 -0.122 0.000 1.152 72 N HN 0.412 nan 8.380 nan 0.000 0.505 73 P HA -0.149 nan 4.420 nan 0.000 0.217 73 P C 1.344 178.658 177.300 0.023 0.000 1.151 73 P CA 0.970 64.052 63.100 -0.031 0.000 0.849 73 P CB 0.391 32.144 31.700 0.087 0.000 0.787 74 R N 0.037 120.521 120.500 -0.026 0.000 2.096 74 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 74 R C 1.615 177.923 176.300 0.013 0.000 1.127 74 R CA 2.027 58.106 56.100 -0.036 0.000 0.968 74 R CB -0.537 29.704 30.300 -0.097 0.000 0.861 74 R HN 0.230 nan 8.270 nan 0.000 0.440 75 V N -3.275 116.666 119.914 0.044 0.000 3.548 75 V HA 0.307 4.427 4.120 -0.000 0.000 0.279 75 V C -0.334 175.875 176.094 0.193 0.000 1.446 75 V CA -0.438 61.953 62.300 0.152 0.000 1.023 75 V CB 0.358 32.207 31.823 0.045 0.000 0.820 75 V HN -0.022 nan 8.190 nan 0.000 0.438 76 N N 3.759 122.480 118.700 0.036 0.000 2.546 76 N HA 0.474 5.214 4.740 -0.000 0.000 0.238 76 N C -2.936 172.527 175.510 -0.079 0.000 0.984 76 N CA -1.197 51.828 53.050 -0.041 0.000 0.935 76 N CB 1.698 40.119 38.487 -0.109 0.000 1.122 76 N HN 0.380 nan 8.380 nan 0.000 0.510 77 P HA 0.235 nan 4.420 nan 0.000 0.276 77 P C 0.095 177.270 177.300 -0.209 0.000 1.244 77 P CA -0.386 62.394 63.100 -0.532 0.000 0.801 77 P CB 1.575 32.650 31.700 -1.042 0.000 1.006 78 L N 2.534 123.608 121.223 -0.248 0.000 2.469 78 L HA 0.228 4.568 4.340 -0.000 0.000 0.253 78 L C -1.104 175.678 176.870 -0.147 0.000 1.143 78 L CA -2.062 52.672 54.840 -0.178 0.000 0.804 78 L CB 0.051 41.970 42.059 -0.234 0.000 1.214 78 L HN 0.193 nan 8.230 nan 0.000 0.476 79 P HA -0.138 nan 4.420 nan 0.000 0.220 79 P C 1.021 178.364 177.300 0.072 0.000 1.144 79 P CA 1.217 64.332 63.100 0.024 0.000 0.800 79 P CB 0.041 31.732 31.700 -0.016 0.000 0.772 80 T N -5.447 109.058 114.554 -0.080 0.000 3.086 80 T HA 0.513 4.863 4.350 -0.000 0.000 0.250 80 T C 0.846 175.316 174.700 -0.384 0.000 1.074 80 T CA 0.111 62.153 62.100 -0.097 0.000 0.988 80 T CB -0.080 68.737 68.868 -0.085 0.000 0.988 80 T HN 0.267 nan 8.240 nan 0.000 0.530 81 G N 0.327 108.532 108.800 -0.992 0.000 2.371 81 G HA2 0.100 4.060 3.960 -0.000 0.000 0.663 81 G HA3 0.100 4.060 3.960 -0.000 0.000 0.663 81 G C -1.117 173.265 174.900 -0.863 0.000 1.311 81 G CA -1.228 42.838 45.100 -1.723 0.000 0.985 81 G HN 0.245 nan 8.290 nan 0.000 0.566 82 Y N 1.079 121.043 120.300 -0.561 0.000 2.511 82 Y HA 0.361 4.911 4.550 -0.000 0.000 0.347 82 Y C 1.648 177.464 175.900 -0.140 0.000 1.257 82 Y CA 0.730 58.692 58.100 -0.230 0.000 1.469 82 Y CB 0.444 38.830 38.460 -0.124 0.000 1.353 82 Y HN 0.565 nan 8.280 nan 0.000 0.617 83 E N 1.208 121.494 120.200 0.143 0.000 2.312 83 E HA 0.168 4.518 4.350 -0.000 0.000 0.259 83 E C -0.350 176.298 176.600 0.081 0.000 1.122 83 E CA -0.979 55.480 56.400 0.099 0.000 0.922 83 E CB 0.732 30.527 29.700 0.157 0.000 1.109 83 E HN 0.389 nan 8.360 nan 0.000 0.442 84 K N 0.000 120.433 120.400 0.055 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.308 56.287 0.035 0.000 0.838 84 K CB 0.000 32.516 32.500 0.027 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543