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 3ny2_1_C DATA FIRST_RESID 97 DATA SEQUENCE SLCGRVFKVG EPTYSCRDCA VDPTCVLCME CFLGSIHRDH RYRMTTSGGG DATA SEQUENCE GFCDCGDTEA WKEGPYCQKH E 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 97 S HA 0.000 nan 4.470 nan 0.000 0.000 97 S C 0.000 174.685 174.600 0.142 0.000 0.000 97 S CA 0.000 58.282 58.200 0.136 0.000 0.000 97 S CB 0.000 63.250 63.200 0.083 0.000 0.000 98 L N -0.735 120.491 121.223 0.004 0.000 2.375 98 L HA 0.872 5.271 4.340 0.097 0.000 0.268 98 L C 1.537 178.214 176.870 -0.321 0.000 1.058 98 L CA -0.664 54.103 54.840 -0.122 0.000 0.803 98 L CB 0.314 42.319 42.059 -0.091 0.000 1.212 98 L HN 0.994 nan 8.230 nan 0.000 0.451 99 C N 1.278 120.299 119.300 -0.465 0.000 2.548 99 C HA 0.247 4.765 4.460 0.097 0.000 0.284 99 C C 2.211 177.087 174.990 -0.189 0.000 1.252 99 C CA 1.572 60.286 59.018 -0.506 0.000 1.725 99 C CB -1.247 26.318 27.740 -0.291 0.000 2.098 99 C HN 1.349 nan 8.230 nan 0.000 0.471 100 G N 0.360 109.099 108.800 -0.101 0.000 2.184 100 G HA2 -0.297 3.721 3.960 0.097 0.000 0.264 100 G HA3 -0.297 3.721 3.960 0.097 0.000 0.264 100 G C 0.460 175.420 174.900 0.100 0.000 0.975 100 G CA 0.567 45.653 45.100 -0.024 0.000 0.642 100 G HN 0.938 nan 8.290 nan 0.000 0.536 101 R N 0.474 120.962 120.500 -0.020 0.000 2.537 101 R HA 0.287 4.685 4.340 0.097 0.000 0.281 101 R C 0.267 176.449 176.300 -0.197 0.000 0.988 101 R CA 0.121 56.166 56.100 -0.091 0.000 1.077 101 R CB 0.252 30.460 30.300 -0.153 0.000 0.932 101 R HN 0.111 nan 8.270 nan 0.000 0.409 102 V N 6.607 126.434 119.914 -0.145 0.000 2.488 102 V HA 0.135 4.313 4.120 0.097 0.000 0.277 102 V C 0.051 175.999 176.094 -0.243 0.000 1.046 102 V CA -0.187 61.955 62.300 -0.264 0.000 0.986 102 V CB 0.559 32.291 31.823 -0.152 0.000 0.989 102 V HN 0.513 nan 8.190 nan 0.000 0.475 103 F N 4.189 124.069 119.950 -0.117 0.000 2.484 103 F HA 0.333 4.915 4.527 0.093 0.000 0.360 103 F C 0.854 176.616 175.800 -0.062 0.000 1.101 103 F CA -0.189 57.774 58.000 -0.062 0.000 1.251 103 F CB 0.470 39.434 39.000 -0.060 0.000 1.132 103 F HN 0.357 nan 8.300 nan 0.000 0.570 104 K N 1.975 122.499 120.400 0.206 0.000 2.118 104 K HA 0.417 4.795 4.320 0.097 0.000 0.267 104 K C -0.845 175.796 176.600 0.068 0.000 0.991 104 K CA -0.897 55.448 56.287 0.097 0.000 0.916 104 K CB 1.459 34.006 32.500 0.078 0.000 1.041 104 K HN 0.281 nan 8.250 nan 0.000 0.455 105 V N 2.488 122.419 119.914 0.029 0.000 2.583 105 V HA -0.055 4.123 4.120 0.097 0.000 0.302 105 V C 1.397 177.490 176.094 -0.002 0.000 1.033 105 V CA 1.598 63.900 62.300 0.003 0.000 1.194 105 V CB -0.332 31.490 31.823 -0.003 0.000 0.879 105 V HN 1.195 nan 8.190 nan 0.000 0.482 106 G N 3.219 112.003 108.800 -0.026 0.000 2.175 106 G HA2 -0.251 3.767 3.960 0.097 0.000 0.244 106 G HA3 -0.251 3.767 3.960 0.097 0.000 0.244 106 G C 0.147 175.026 174.900 -0.036 0.000 0.982 106 G CA 0.260 45.339 45.100 -0.035 0.000 0.641 106 G HN 0.771 nan 8.290 nan 0.000 0.527 107 E N 1.680 121.869 120.200 -0.018 0.000 2.360 107 E HA 0.401 4.810 4.350 0.097 0.000 0.269 107 E C -2.152 174.377 176.600 -0.117 0.000 1.022 107 E CA -1.700 54.706 56.400 0.010 0.000 0.887 107 E CB 0.830 30.624 29.700 0.157 0.000 0.990 107 E HN 0.170 nan 8.360 nan 0.000 0.426 108 P HA 0.026 nan 4.420 nan 0.000 0.271 108 P C -1.097 175.982 177.300 -0.368 0.000 1.220 108 P CA -0.043 62.907 63.100 -0.250 0.000 0.768 108 P CB 0.894 32.504 31.700 -0.151 0.000 0.848 109 T N 0.421 114.612 114.554 -0.605 0.000 2.912 109 T HA 0.641 5.050 4.350 0.097 0.000 0.288 109 T C -1.097 173.236 174.700 -0.613 0.000 1.030 109 T CA -0.666 61.090 62.100 -0.573 0.000 1.020 109 T CB 0.827 69.276 68.868 -0.697 0.000 1.056 109 T HN 0.132 nan 8.240 nan 0.000 0.480 110 Y N 0.239 120.466 120.300 -0.121 0.000 2.391 110 Y HA 0.672 5.277 4.550 0.092 0.000 0.341 110 Y C 0.390 176.317 175.900 0.046 0.000 0.965 110 Y CA -0.843 57.157 58.100 -0.168 0.000 1.067 110 Y CB 2.518 40.663 38.460 -0.524 0.000 1.199 110 Y HN 0.812 nan 8.280 nan 0.000 0.450 111 S N 2.135 117.956 115.700 0.202 0.000 2.532 111 S HA 0.476 5.005 4.470 0.097 0.000 0.299 111 S C -1.275 173.529 174.600 0.340 0.000 1.105 111 S CA -0.571 57.796 58.200 0.279 0.000 1.018 111 S CB 0.747 64.035 63.200 0.146 0.000 1.021 111 S HN 0.850 nan 8.310 nan 0.000 0.483 112 C N 6.813 126.359 119.300 0.410 0.000 2.255 112 C HA 0.520 5.038 4.460 0.097 0.000 0.326 112 C C 1.638 176.815 174.990 0.312 0.000 1.258 112 C CA -0.611 58.643 59.018 0.393 0.000 1.676 112 C CB -0.697 27.236 27.740 0.322 0.000 2.314 112 C HN 1.089 nan 8.230 nan 0.000 0.509 113 R N 2.577 123.220 120.500 0.237 0.000 2.189 113 R HA -0.051 4.347 4.340 0.097 0.000 0.218 113 R C 1.081 177.460 176.300 0.131 0.000 1.074 113 R CA 1.241 57.429 56.100 0.147 0.000 0.991 113 R CB 0.088 30.448 30.300 0.100 0.000 0.883 113 R HN 0.780 nan 8.270 nan 0.000 0.457 114 D N 0.216 120.711 120.400 0.158 0.000 2.162 114 D HA -0.066 4.633 4.640 0.097 0.000 0.203 114 D C 1.537 177.920 176.300 0.138 0.000 0.967 114 D CA 0.956 55.011 54.000 0.092 0.000 0.840 114 D CB 0.074 40.854 40.800 -0.033 0.000 0.972 114 D HN 0.226 nan 8.370 nan 0.000 0.482 115 C N 0.950 120.408 119.300 0.263 0.000 3.019 115 C HA 0.441 4.959 4.460 0.097 0.000 0.295 115 C C 1.226 176.431 174.990 0.358 0.000 1.256 115 C CA -0.781 58.451 59.018 0.357 0.000 1.706 115 C CB -0.333 27.738 27.740 0.551 0.000 2.153 115 C HN 0.219 nan 8.230 nan 0.000 0.618 116 A N 0.975 123.946 122.820 0.252 0.000 2.488 116 A HA 0.372 4.751 4.320 0.097 0.000 0.249 116 A C 1.224 178.749 177.584 -0.098 0.000 1.083 116 A CA 0.254 52.246 52.037 -0.075 0.000 0.768 116 A CB 0.332 19.276 19.000 -0.094 0.000 1.017 116 A HN 0.235 nan 8.150 nan 0.000 0.496 117 V N 2.066 121.855 119.914 -0.210 0.000 2.453 117 V HA -0.046 4.132 4.120 0.097 0.000 0.247 117 V C 0.815 176.840 176.094 -0.115 0.000 1.048 117 V CA 2.338 64.561 62.300 -0.130 0.000 1.049 117 V CB -1.041 30.697 31.823 -0.141 0.000 0.672 117 V HN 1.103 nan 8.190 nan 0.000 0.457 118 D N -2.939 117.366 120.400 -0.158 0.000 2.579 118 D HA 0.321 5.019 4.640 0.097 0.000 0.257 118 D C -2.560 173.675 176.300 -0.109 0.000 1.176 118 D CA -1.604 52.332 54.000 -0.108 0.000 0.914 118 D CB 1.512 42.258 40.800 -0.090 0.000 1.431 118 D HN -0.183 nan 8.370 nan 0.000 0.454 119 P HA -0.056 nan 4.420 nan 0.000 0.225 119 P C 1.143 178.410 177.300 -0.055 0.000 1.148 119 P CA 1.239 64.309 63.100 -0.051 0.000 0.779 119 P CB -0.120 31.558 31.700 -0.036 0.000 0.780 120 T N -4.587 109.926 114.554 -0.068 0.000 3.085 120 T HA -0.021 4.387 4.350 0.097 0.000 0.263 120 T C 0.748 175.411 174.700 -0.062 0.000 1.127 120 T CA -0.006 62.063 62.100 -0.051 0.000 1.103 120 T CB -1.385 67.461 68.868 -0.037 0.000 0.921 120 T HN -0.025 nan 8.240 nan 0.000 0.510 121 C N 2.328 121.534 119.300 -0.156 0.000 2.657 121 C HA 0.662 5.180 4.460 0.097 0.000 0.404 121 C C 0.418 175.389 174.990 -0.032 0.000 1.369 121 C CA -0.913 57.927 59.018 -0.297 0.000 1.665 121 C CB -1.142 26.115 27.740 -0.805 0.000 2.453 121 C HN 0.456 nan 8.230 nan 0.000 0.599 122 V N 6.055 126.091 119.914 0.203 0.000 2.888 122 V HA 0.618 4.796 4.120 0.097 0.000 0.309 122 V C -0.786 175.644 176.094 0.561 0.000 1.114 122 V CA -0.465 62.054 62.300 0.365 0.000 0.940 122 V CB 2.038 33.989 31.823 0.213 0.000 1.021 122 V HN 0.774 nan 8.190 nan 0.000 0.426 123 L N 5.233 126.777 121.223 0.534 0.000 2.342 123 L HA 0.637 5.035 4.340 0.097 0.000 0.271 123 L C 0.259 177.505 176.870 0.627 0.000 1.008 123 L CA -0.678 54.468 54.840 0.509 0.000 0.818 123 L CB 1.855 44.124 42.059 0.350 0.000 1.296 123 L HN 0.921 nan 8.230 nan 0.000 0.427 124 C N 0.722 120.381 119.300 0.599 0.000 2.553 124 C HA 0.225 4.743 4.460 0.097 0.000 0.345 124 C C 1.802 177.045 174.990 0.421 0.000 1.369 124 C CA -0.579 58.813 59.018 0.623 0.000 2.447 124 C CB 0.626 28.581 27.740 0.359 0.000 2.358 124 C HN 1.059 nan 8.230 nan 0.000 0.676 125 M N 0.603 120.433 119.600 0.383 0.000 2.067 125 M HA -0.134 4.404 4.480 0.097 0.000 0.260 125 M C 2.465 178.790 176.300 0.043 0.000 1.069 125 M CA 2.492 57.883 55.300 0.151 0.000 1.117 125 M CB -0.619 32.130 32.600 0.249 0.000 1.334 125 M HN 1.000 nan 8.290 nan 0.000 0.407 126 E N -0.537 119.715 120.200 0.087 0.000 2.150 126 E HA -0.188 4.220 4.350 0.097 0.000 0.193 126 E C 1.814 178.419 176.600 0.009 0.000 0.985 126 E CA 1.550 57.969 56.400 0.032 0.000 0.814 126 E CB -0.113 29.611 29.700 0.040 0.000 0.752 126 E HN 0.653 nan 8.360 nan 0.000 0.466 127 C N 0.292 119.637 119.300 0.075 0.000 2.476 127 C HA -0.043 4.475 4.460 0.097 0.000 0.278 127 C C 2.376 177.366 174.990 0.001 0.000 1.274 127 C CA 0.480 59.539 59.018 0.068 0.000 1.713 127 C CB -1.352 26.487 27.740 0.165 0.000 2.039 127 C HN 0.588 nan 8.230 nan 0.000 0.484 128 F N 1.663 121.520 119.950 -0.155 0.000 2.120 128 F HA -0.141 4.437 4.527 0.086 0.000 0.300 128 F C 2.000 177.616 175.800 -0.307 0.000 1.095 128 F CA 1.648 59.479 58.000 -0.281 0.000 1.249 128 F CB -0.440 38.212 39.000 -0.581 0.000 0.995 128 F HN 0.110 nan 8.300 nan 0.000 0.480 129 L N -0.451 120.546 121.223 -0.377 0.000 2.395 129 L HA 0.032 4.430 4.340 0.097 0.000 0.218 129 L C 2.079 178.747 176.870 -0.337 0.000 1.130 129 L CA 0.903 55.483 54.840 -0.434 0.000 0.826 129 L CB -0.968 40.963 42.059 -0.214 0.000 0.941 129 L HN 0.355 nan 8.230 nan 0.000 0.451 130 G N -0.840 107.806 108.800 -0.256 0.000 3.523 130 G HA2 0.125 4.143 3.960 0.097 0.000 0.270 130 G HA3 0.125 4.143 3.960 0.097 0.000 0.270 130 G C 0.374 175.142 174.900 -0.221 0.000 1.134 130 G CA 0.282 45.258 45.100 -0.206 0.000 0.825 130 G HN 0.324 nan 8.290 nan 0.000 0.534 131 S N -0.673 114.840 115.700 -0.312 0.000 2.709 131 S HA 0.473 5.001 4.470 0.097 0.000 0.302 131 S C 1.382 175.702 174.600 -0.467 0.000 1.127 131 S CA -0.506 57.496 58.200 -0.330 0.000 0.905 131 S CB 1.307 64.358 63.200 -0.248 0.000 1.151 131 S HN 0.373 nan 8.310 nan 0.000 0.510 132 I N -1.592 118.632 120.570 -0.577 0.000 2.830 132 I HA 0.021 4.249 4.170 0.097 0.000 0.263 132 I C 1.696 177.253 176.117 -0.934 0.000 1.230 132 I CA 0.850 61.755 61.300 -0.657 0.000 1.480 132 I CB -0.661 36.997 38.000 -0.569 0.000 1.095 132 I HN 0.614 nan 8.210 nan 0.000 0.455 133 H N 2.591 121.291 119.070 -0.617 0.000 2.529 133 H HA 0.047 4.640 4.556 0.063 0.000 0.277 133 H C 1.950 176.999 175.328 -0.465 0.000 0.999 133 H CA 1.063 56.792 56.048 -0.531 0.000 1.256 133 H CB -0.269 29.401 29.762 -0.152 0.000 1.402 133 H HN 0.589 nan 8.280 nan 0.000 0.566 134 R N 1.041 121.108 120.500 -0.721 0.000 2.316 134 R HA -0.053 4.345 4.340 0.097 0.000 0.202 134 R C -0.311 175.806 176.300 -0.304 0.000 1.029 134 R CA 0.953 56.545 56.100 -0.846 0.000 1.018 134 R CB 0.116 29.746 30.300 -1.116 0.000 0.888 134 R HN 0.061 nan 8.270 nan 0.000 0.471 135 D N 0.248 120.495 120.400 -0.254 0.000 2.440 135 D HA 0.151 4.849 4.640 0.097 0.000 0.216 135 D C -0.245 176.156 176.300 0.168 0.000 1.150 135 D CA 0.033 54.000 54.000 -0.055 0.000 0.832 135 D CB 0.243 40.976 40.800 -0.111 0.000 0.992 135 D HN 0.410 nan 8.370 nan 0.000 0.502 136 H N -0.515 118.659 119.070 0.174 0.000 2.693 136 H HA 0.646 5.287 4.556 0.142 0.000 0.348 136 H C 0.941 176.478 175.328 0.347 0.000 1.222 136 H CA -1.129 55.059 56.048 0.234 0.000 1.270 136 H CB 1.084 31.003 29.762 0.262 0.000 1.798 136 H HN -0.186 nan 8.280 nan 0.000 0.592 137 R N 1.306 122.036 120.500 0.382 0.000 2.399 137 R HA 0.186 4.585 4.340 0.097 0.000 0.324 137 R C -1.020 175.488 176.300 0.346 0.000 1.030 137 R CA 0.061 56.319 56.100 0.264 0.000 0.984 137 R CB -1.639 28.744 30.300 0.138 0.000 0.961 137 R HN 0.613 nan 8.270 nan 0.000 0.433 138 Y N -1.281 119.147 120.300 0.212 0.000 2.665 138 Y HA 0.829 5.431 4.550 0.087 0.000 0.336 138 Y C -0.128 175.834 175.900 0.104 0.000 1.085 138 Y CA -2.067 56.159 58.100 0.209 0.000 1.096 138 Y CB 1.745 40.412 38.460 0.345 0.000 1.301 138 Y HN 0.719 nan 8.280 nan 0.000 0.493 139 R N 2.490 123.074 120.500 0.140 0.000 2.604 139 R HA 0.524 4.922 4.340 0.097 0.000 0.281 139 R C -1.812 174.467 176.300 -0.034 0.000 1.020 139 R CA -0.846 55.230 56.100 -0.041 0.000 0.899 139 R CB 1.900 32.173 30.300 -0.046 0.000 1.205 139 R HN 0.962 nan 8.270 nan 0.000 0.450 140 M N 4.427 123.938 119.600 -0.148 0.000 2.205 140 M HA 0.361 4.899 4.480 0.097 0.000 0.344 140 M C -1.305 174.817 176.300 -0.298 0.000 1.085 140 M CA -0.042 55.028 55.300 -0.384 0.000 1.001 140 M CB 1.405 33.745 32.600 -0.433 0.000 1.626 140 M HN 0.905 nan 8.290 nan 0.000 0.442 141 T N 0.973 115.325 114.554 -0.337 0.000 2.906 141 T HA 0.574 4.982 4.350 0.097 0.000 0.295 141 T C -0.350 174.177 174.700 -0.289 0.000 1.075 141 T CA -0.667 61.283 62.100 -0.251 0.000 1.005 141 T CB 1.403 70.159 68.868 -0.187 0.000 1.136 141 T HN 0.605 nan 8.240 nan 0.000 0.498 142 T N 2.520 116.946 114.554 -0.214 0.000 2.851 142 T HA 0.369 4.777 4.350 0.097 0.000 0.298 142 T C 0.573 175.148 174.700 -0.208 0.000 0.977 142 T CA -0.230 61.752 62.100 -0.196 0.000 1.126 142 T CB 0.864 69.655 68.868 -0.128 0.000 0.916 142 T HN 0.791 nan 8.240 nan 0.000 0.529 143 S N 1.893 117.442 115.700 -0.252 0.000 2.564 143 S HA 0.333 4.862 4.470 0.097 0.000 0.278 143 S C 1.557 176.085 174.600 -0.119 0.000 1.333 143 S CA -0.484 57.576 58.200 -0.234 0.000 1.048 143 S CB 0.402 63.417 63.200 -0.308 0.000 0.900 143 S HN 0.877 nan 8.310 nan 0.000 0.505 144 G N 2.292 111.037 108.800 -0.091 0.000 2.920 144 G HA2 0.460 4.479 3.960 0.097 0.000 0.208 144 G HA3 0.460 4.479 3.960 0.097 0.000 0.208 144 G C 0.777 175.657 174.900 -0.034 0.000 1.159 144 G CA 0.181 45.248 45.100 -0.056 0.000 0.784 144 G HN 1.491 nan 8.290 nan 0.000 0.535 145 G N -1.779 107.008 108.800 -0.022 0.000 2.712 145 G HA2 0.496 4.514 3.960 0.097 0.000 0.686 145 G HA3 0.496 4.514 3.960 0.097 0.000 0.686 145 G C 0.442 175.336 174.900 -0.009 0.000 1.181 145 G CA -0.052 45.051 45.100 0.006 0.000 0.762 145 G HN 2.121 nan 8.290 nan 0.000 0.641 146 G N -0.433 108.351 108.800 -0.026 0.000 2.725 146 G HA2 0.475 4.494 3.960 0.097 0.000 0.220 146 G HA3 0.475 4.494 3.960 0.097 0.000 0.220 146 G C 1.398 176.212 174.900 -0.144 0.000 1.357 146 G CA 1.190 46.213 45.100 -0.128 0.000 0.866 146 G HN 3.241 nan 8.290 nan 0.000 0.548 147 G N -2.250 106.353 108.800 -0.328 0.000 2.804 147 G HA2 0.341 4.360 3.960 0.097 0.000 0.230 147 G HA3 0.341 4.360 3.960 0.097 0.000 0.230 147 G C -0.322 174.174 174.900 -0.674 0.000 1.386 147 G CA 0.465 45.382 45.100 -0.304 0.000 0.875 147 G HN 1.874 nan 8.290 nan 0.000 0.557 148 F N -1.311 118.690 119.950 0.085 0.000 2.613 148 F HA 0.568 5.152 4.527 0.094 0.000 0.314 148 F C 0.873 176.645 175.800 -0.048 0.000 1.075 148 F CA -0.525 57.431 58.000 -0.074 0.000 0.945 148 F CB 1.682 40.652 39.000 -0.051 0.000 1.310 148 F HN 0.738 nan 8.300 nan 0.000 0.467 149 C N 2.414 121.676 119.300 -0.062 0.000 2.648 149 C HA 0.135 4.654 4.460 0.097 0.000 0.415 149 C C 0.994 176.098 174.990 0.189 0.000 1.366 149 C CA -0.247 58.816 59.018 0.075 0.000 1.756 149 C CB -0.879 26.832 27.740 -0.049 0.000 2.549 149 C HN 0.752 nan 8.230 nan 0.000 0.597 150 D N 3.543 124.134 120.400 0.319 0.000 2.325 150 D HA 0.040 4.738 4.640 0.097 0.000 0.234 150 D C 0.698 177.254 176.300 0.427 0.000 1.122 150 D CA 0.222 54.423 54.000 0.336 0.000 0.850 150 D CB -0.047 40.946 40.800 0.322 0.000 0.921 150 D HN 0.681 nan 8.370 nan 0.000 0.513 151 C N 0.408 119.848 119.300 0.233 0.000 2.651 151 C HA 0.398 4.916 4.460 0.097 0.000 0.410 151 C C 1.843 176.793 174.990 -0.067 0.000 1.372 151 C CA 1.132 60.195 59.018 0.075 0.000 1.707 151 C CB -1.254 26.546 27.740 0.101 0.000 2.501 151 C HN 0.709 nan 8.230 nan 0.000 0.598 152 G N 4.769 113.403 108.800 -0.276 0.000 2.254 152 G HA2 -0.189 3.829 3.960 0.097 0.000 0.225 152 G HA3 -0.189 3.829 3.960 0.097 0.000 0.225 152 G C -0.007 174.703 174.900 -0.317 0.000 1.003 152 G CA 0.289 45.079 45.100 -0.517 0.000 0.622 152 G HN 0.814 nan 8.290 nan 0.000 0.507 153 D N 2.131 122.484 120.400 -0.077 0.000 2.348 153 D HA 0.414 5.113 4.640 0.097 0.000 0.259 153 D C 2.039 178.361 176.300 0.037 0.000 1.296 153 D CA 0.792 54.784 54.000 -0.013 0.000 0.931 153 D CB 0.717 41.518 40.800 0.001 0.000 1.067 153 D HN 0.381 nan 8.370 nan 0.000 0.503 154 T N 0.320 114.876 114.554 0.002 0.000 2.915 154 T HA -0.113 4.295 4.350 0.097 0.000 0.269 154 T C 1.637 176.378 174.700 0.068 0.000 1.071 154 T CA 1.377 63.513 62.100 0.061 0.000 1.132 154 T CB -0.232 68.690 68.868 0.090 0.000 0.878 154 T HN 0.380 nan 8.240 nan 0.000 0.479 155 E N 0.934 121.142 120.200 0.013 0.000 2.481 155 E HA 0.556 4.964 4.350 0.097 0.000 0.195 155 E C 2.016 178.560 176.600 -0.092 0.000 1.047 155 E CA 0.734 57.123 56.400 -0.020 0.000 0.867 155 E CB -0.743 28.941 29.700 -0.028 0.000 0.858 155 E HN 0.841 nan 8.360 nan 0.000 0.513 156 A N -0.918 121.795 122.820 -0.177 0.000 2.195 156 A HA 0.430 4.809 4.320 0.097 0.000 0.210 156 A C 0.192 177.336 177.584 -0.733 0.000 1.165 156 A CA -0.039 51.698 52.037 -0.500 0.000 0.806 156 A CB -0.086 18.518 19.000 -0.660 0.000 0.847 156 A HN 0.473 nan 8.150 nan 0.000 0.482 157 W N -0.754 120.550 121.300 0.008 0.000 2.883 157 W HA 0.505 5.180 4.660 0.025 0.000 0.335 157 W C 0.680 177.235 176.519 0.060 0.000 1.083 157 W CA -0.848 56.519 57.345 0.036 0.000 1.233 157 W CB 1.522 31.017 29.460 0.057 0.000 1.412 157 W HN -0.120 nan 8.180 nan 0.000 0.490 158 K N 1.069 121.652 120.400 0.305 0.000 2.155 158 K HA 0.076 4.455 4.320 0.097 0.000 0.203 158 K C 0.791 177.523 176.600 0.219 0.000 1.052 158 K CA 1.329 57.738 56.287 0.204 0.000 0.948 158 K CB 0.301 32.893 32.500 0.154 0.000 0.728 158 K HN 0.559 nan 8.250 nan 0.000 0.448 159 E N -0.199 120.181 120.200 0.301 0.000 2.412 159 E HA 0.450 4.858 4.350 0.097 0.000 0.279 159 E C -0.061 176.710 176.600 0.284 0.000 0.984 159 E CA -0.566 55.980 56.400 0.244 0.000 0.788 159 E CB 0.584 30.398 29.700 0.189 0.000 1.277 159 E HN 0.193 nan 8.360 nan 0.000 0.455 160 G N 1.945 110.827 108.800 0.138 0.000 2.372 160 G HA2 -0.177 3.842 3.960 0.097 0.000 0.297 160 G HA3 -0.177 3.842 3.960 0.097 0.000 0.297 160 G C -0.627 174.312 174.900 0.066 0.000 1.005 160 G CA 0.322 45.434 45.100 0.020 0.000 1.173 160 G HN 0.610 nan 8.290 nan 0.000 0.511 161 P HA -0.028 nan 4.420 nan 0.000 0.230 161 P C 0.061 177.168 177.300 -0.321 0.000 1.158 161 P CA 1.068 64.128 63.100 -0.067 0.000 0.769 161 P CB 0.242 31.939 31.700 -0.005 0.000 0.807 162 Y N -0.358 119.938 120.300 -0.007 0.000 2.524 162 Y HA 0.370 4.979 4.550 0.098 0.000 0.344 162 Y C 1.245 177.119 175.900 -0.044 0.000 1.012 162 Y CA -1.098 57.007 58.100 0.009 0.000 1.068 162 Y CB 1.001 39.481 38.460 0.034 0.000 1.249 162 Y HN -0.001 nan 8.280 nan 0.000 0.468 163 C N 0.063 119.457 119.300 0.157 0.000 2.354 163 C HA 0.415 4.933 4.460 0.097 0.000 0.381 163 C C 1.562 176.551 174.990 -0.001 0.000 1.240 163 C CA -0.553 58.478 59.018 0.021 0.000 2.089 163 C CB 1.024 28.766 27.740 0.003 0.000 2.234 163 C HN 1.048 nan 8.230 nan 0.000 0.544 164 Q N 1.397 121.151 119.800 -0.076 0.000 2.181 164 Q HA -0.013 4.385 4.340 0.097 0.000 0.205 164 Q C 1.867 177.799 176.000 -0.113 0.000 0.980 164 Q CA 2.914 58.662 55.803 -0.090 0.000 0.862 164 Q CB -0.718 27.957 28.738 -0.105 0.000 0.905 164 Q HN 0.920 nan 8.270 nan 0.000 0.429 165 K N 0.492 120.777 120.400 -0.191 0.000 2.243 165 K HA -0.009 4.370 4.320 0.097 0.000 0.201 165 K C 1.428 177.842 176.600 -0.311 0.000 1.051 165 K CA 1.377 57.483 56.287 -0.303 0.000 0.970 165 K CB -0.756 31.470 32.500 -0.456 0.000 0.755 165 K HN 0.773 nan 8.250 nan 0.000 0.465 166 H N -0.056 119.047 119.070 0.055 0.000 2.750 166 H HA 0.136 4.749 4.556 0.095 0.000 0.263 166 H C 0.933 176.322 175.328 0.101 0.000 0.964 166 H CA 0.057 56.172 56.048 0.111 0.000 1.205 166 H CB 0.492 30.360 29.762 0.176 0.000 1.454 166 H HN 0.765 nan 8.280 nan 0.000 0.503 167 E N 0.000 120.264 120.200 0.106 0.000 0.000 167 E HA 0.000 4.408 4.350 0.097 0.000 0.000 167 E CA 0.000 56.287 56.400 -0.188 0.000 0.000 167 E CB 0.000 29.637 29.700 -0.105 0.000 0.000 167 E HN 0.000 nan 8.360 nan 0.000 0.000