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 3hip_1_A DATA FIRST_RESID 102 DATA SEQUENCE VPANAVTESD PAAVALKYHR DAASSERVAA ARPGLPPEEQ HCENCQFMNP DATA SEQUENCE DSAAADWKGC QLFPGKLINL SGWCASWTLR AG 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 102 V HA 0.000 nan 4.120 nan 0.000 0.244 102 V C 0.000 175.854 176.094 -0.400 0.000 1.182 102 V CA 0.000 62.114 62.300 -0.309 0.000 1.235 102 V CB 0.000 31.734 31.823 -0.148 0.000 1.184 103 P HA 0.561 nan 4.420 nan 0.000 0.271 103 P C 0.912 178.015 177.300 -0.328 0.000 1.216 103 P CA 0.732 63.571 63.100 -0.434 0.000 0.771 103 P CB 1.487 32.876 31.700 -0.518 0.000 0.864 104 A N 3.325 126.026 122.820 -0.198 0.000 2.024 104 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 104 A C 1.529 179.031 177.584 -0.137 0.000 1.164 104 A CA 1.696 53.647 52.037 -0.143 0.000 0.643 104 A CB -0.834 18.110 19.000 -0.094 0.000 0.806 104 A HN 0.736 nan 8.150 nan 0.000 0.451 105 N N 0.047 118.659 118.700 -0.146 0.000 2.268 105 N HA 0.289 5.029 4.740 -0.001 0.000 0.204 105 N C 0.301 175.725 175.510 -0.143 0.000 1.124 105 N CA 0.572 53.554 53.050 -0.113 0.000 0.838 105 N CB -0.439 38.005 38.487 -0.072 0.000 0.994 105 N HN 0.323 nan 8.380 nan 0.000 0.489 106 A N 0.869 123.548 122.820 -0.236 0.000 2.450 106 A HA 0.353 4.673 4.320 -0.001 0.000 0.255 106 A C 0.325 177.811 177.584 -0.162 0.000 1.096 106 A CA -0.499 51.383 52.037 -0.258 0.000 0.778 106 A CB 0.346 18.988 19.000 -0.596 0.000 1.031 106 A HN 0.100 nan 8.150 nan 0.000 0.494 107 V N 3.754 123.556 119.914 -0.186 0.000 2.540 107 V HA 0.160 4.280 4.120 -0.001 0.000 0.297 107 V C 1.183 177.232 176.094 -0.076 0.000 1.024 107 V CA 0.607 62.733 62.300 -0.291 0.000 1.105 107 V CB 0.059 31.345 31.823 -0.894 0.000 0.938 107 V HN 1.031 nan 8.190 nan 0.000 0.482 108 T N 1.228 115.763 114.554 -0.031 0.000 2.913 108 T HA 0.338 4.688 4.350 -0.001 0.000 0.287 108 T C 0.735 175.501 174.700 0.110 0.000 1.008 108 T CA -0.728 61.406 62.100 0.058 0.000 1.067 108 T CB 1.394 70.279 68.868 0.028 0.000 0.996 108 T HN 0.666 nan 8.240 nan 0.000 0.513 109 E N 0.538 120.818 120.200 0.134 0.000 2.478 109 E HA -0.053 4.297 4.350 -0.001 0.000 0.198 109 E C 1.789 178.429 176.600 0.066 0.000 1.046 109 E CA 0.721 57.186 56.400 0.107 0.000 0.870 109 E CB 0.044 29.782 29.700 0.062 0.000 0.818 109 E HN 0.808 nan 8.360 nan 0.000 0.527 110 S N -0.213 115.525 115.700 0.063 0.000 2.511 110 S HA -0.024 4.445 4.470 -0.001 0.000 0.214 110 S C 0.753 175.383 174.600 0.051 0.000 0.997 110 S CA -0.455 57.775 58.200 0.050 0.000 0.908 110 S CB 0.208 63.432 63.200 0.041 0.000 0.803 110 S HN 0.075 nan 8.310 nan 0.000 0.504 111 D N 4.047 124.482 120.400 0.057 0.000 2.493 111 D HA 0.051 4.690 4.640 -0.001 0.000 0.240 111 D C -1.080 175.268 176.300 0.079 0.000 1.142 111 D CA -1.201 52.836 54.000 0.061 0.000 0.872 111 D CB 1.376 42.214 40.800 0.064 0.000 1.173 111 D HN 0.090 nan 8.370 nan 0.000 0.467 112 P HA -0.202 nan 4.420 nan 0.000 0.216 112 P C 0.979 178.316 177.300 0.061 0.000 1.153 112 P CA 1.548 64.678 63.100 0.051 0.000 0.858 112 P CB 0.102 31.821 31.700 0.031 0.000 0.789 113 A N 0.180 123.047 122.820 0.079 0.000 1.968 113 A HA 0.066 4.386 4.320 -0.001 0.000 0.217 113 A C 2.500 180.182 177.584 0.164 0.000 1.169 113 A CA 1.779 53.851 52.037 0.058 0.000 0.638 113 A CB -1.367 17.629 19.000 -0.006 0.000 0.812 113 A HN 0.238 nan 8.150 nan 0.000 0.446 114 A N -0.471 122.530 122.820 0.301 0.000 1.898 114 A HA 0.031 4.350 4.320 -0.001 0.000 0.216 114 A C 2.200 179.910 177.584 0.211 0.000 1.181 114 A CA 1.654 53.903 52.037 0.353 0.000 0.620 114 A CB -0.899 18.236 19.000 0.225 0.000 0.819 114 A HN 0.341 nan 8.150 nan 0.000 0.442 115 V N 0.008 119.998 119.914 0.126 0.000 2.343 115 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 115 V C 3.072 179.211 176.094 0.076 0.000 1.051 115 V CA 1.995 64.341 62.300 0.076 0.000 1.036 115 V CB -1.243 30.614 31.823 0.057 0.000 0.654 115 V HN 0.618 nan 8.190 nan 0.000 0.451 116 A N -0.407 122.453 122.820 0.067 0.000 1.908 116 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 116 A C 2.140 179.756 177.584 0.052 0.000 1.181 116 A CA 1.843 53.906 52.037 0.043 0.000 0.627 116 A CB -0.513 18.494 19.000 0.011 0.000 0.818 116 A HN 0.523 nan 8.150 nan 0.000 0.445 117 L N -2.010 119.257 121.223 0.073 0.000 2.492 117 L HA 0.024 4.363 4.340 -0.001 0.000 0.223 117 L C 0.441 177.391 176.870 0.133 0.000 1.132 117 L CA 0.665 55.552 54.840 0.079 0.000 0.850 117 L CB -0.135 41.974 42.059 0.083 0.000 0.966 117 L HN 0.403 nan 8.230 nan 0.000 0.454 118 K N -1.266 119.222 120.400 0.148 0.000 3.251 118 K HA -0.265 4.055 4.320 -0.001 0.000 0.282 118 K C -0.059 176.634 176.600 0.156 0.000 1.201 118 K CA 0.363 56.738 56.287 0.148 0.000 0.827 118 K CB -2.153 30.495 32.500 0.247 0.000 1.286 118 K HN 0.255 nan 8.250 nan 0.000 0.503 119 Y N 1.981 122.305 120.300 0.039 0.000 2.497 119 Y HA 0.103 4.652 4.550 -0.001 0.000 0.334 119 Y C 0.338 176.178 175.900 -0.100 0.000 1.199 119 Y CA 0.385 58.523 58.100 0.064 0.000 1.425 119 Y CB 0.517 39.026 38.460 0.081 0.000 1.291 119 Y HN 0.086 nan 8.280 nan 0.000 0.562 120 H N 5.749 124.410 119.070 -0.682 0.000 2.877 120 H HA 0.254 4.810 4.556 -0.001 0.000 0.347 120 H C 0.580 175.485 175.328 -0.706 0.000 1.042 120 H CA -0.728 55.025 56.048 -0.493 0.000 1.276 120 H CB 1.942 31.625 29.762 -0.131 0.000 1.681 120 H HN 0.748 nan 8.280 nan 0.000 0.521 121 R N 0.562 120.857 120.500 -0.342 0.000 2.127 121 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 121 R C 0.014 176.276 176.300 -0.063 0.000 1.134 121 R CA 1.285 57.302 56.100 -0.138 0.000 0.975 121 R CB 0.145 30.500 30.300 0.092 0.000 0.865 121 R HN 0.404 nan 8.270 nan 0.000 0.447 122 D N -1.450 118.935 120.400 -0.025 0.000 2.414 122 D HA 0.253 4.893 4.640 -0.001 0.000 0.232 122 D C 0.303 176.604 176.300 0.002 0.000 1.070 122 D CA -0.144 53.851 54.000 -0.008 0.000 0.839 122 D CB 1.546 42.331 40.800 -0.025 0.000 1.079 122 D HN 0.091 nan 8.370 nan 0.000 0.521 123 A N 3.563 126.428 122.820 0.075 0.000 2.131 123 A HA -0.055 4.264 4.320 -0.001 0.000 0.220 123 A C 1.971 179.470 177.584 -0.142 0.000 1.158 123 A CA 1.785 53.838 52.037 0.027 0.000 0.665 123 A CB -0.404 18.627 19.000 0.051 0.000 0.795 123 A HN 0.621 nan 8.150 nan 0.000 0.460 124 A N -1.022 121.736 122.820 -0.104 0.000 2.066 124 A HA 0.244 4.563 4.320 -0.001 0.000 0.218 124 A C 2.270 179.726 177.584 -0.213 0.000 1.157 124 A CA 1.797 53.744 52.037 -0.150 0.000 0.670 124 A CB -0.727 18.217 19.000 -0.093 0.000 0.804 124 A HN 0.871 nan 8.150 nan 0.000 0.453 125 S N -0.094 115.445 115.700 -0.268 0.000 2.575 125 S HA 0.350 4.819 4.470 -0.001 0.000 0.215 125 S C 1.147 175.313 174.600 -0.723 0.000 0.966 125 S CA 0.509 58.444 58.200 -0.441 0.000 0.911 125 S CB -0.370 62.548 63.200 -0.471 0.000 0.780 125 S HN 0.692 nan 8.310 nan 0.000 0.514 126 S N 0.560 115.976 115.700 -0.473 0.000 2.672 126 S HA 0.458 4.928 4.470 -0.001 0.000 0.276 126 S C -0.123 174.304 174.600 -0.289 0.000 1.207 126 S CA -0.551 57.506 58.200 -0.238 0.000 1.002 126 S CB 0.721 63.954 63.200 0.055 0.000 0.998 126 S HN 0.181 nan 8.310 nan 0.000 0.542 127 E N 1.024 121.137 120.200 -0.145 0.000 2.351 127 E HA 0.036 4.385 4.350 -0.001 0.000 0.236 127 E C 1.425 177.779 176.600 -0.410 0.000 1.341 127 E CA -0.154 56.145 56.400 -0.169 0.000 1.579 127 E CB -0.305 29.415 29.700 0.033 0.000 1.393 127 E HN 0.772 nan 8.360 nan 0.000 0.438 128 R N -0.522 119.442 120.500 -0.894 0.000 2.115 128 R HA -0.013 4.326 4.340 -0.001 0.000 0.226 128 R C 1.953 177.919 176.300 -0.557 0.000 1.100 128 R CA 0.775 56.130 56.100 -1.242 0.000 0.980 128 R CB -0.672 28.456 30.300 -1.953 0.000 0.875 128 R HN 0.093 nan 8.270 nan 0.000 0.445 129 V N 1.124 120.790 119.914 -0.413 0.000 2.515 129 V HA -0.046 4.074 4.120 -0.001 0.000 0.250 129 V C 2.189 178.190 176.094 -0.156 0.000 1.058 129 V CA 1.821 63.970 62.300 -0.251 0.000 1.064 129 V CB -0.079 31.619 31.823 -0.210 0.000 0.675 129 V HN 0.496 nan 8.190 nan 0.000 0.461 130 A N -0.210 122.526 122.820 -0.140 0.000 1.903 130 A HA 0.231 4.551 4.320 -0.001 0.000 0.213 130 A C 2.423 180.001 177.584 -0.011 0.000 1.185 130 A CA 1.450 53.450 52.037 -0.061 0.000 0.628 130 A CB -0.882 18.093 19.000 -0.042 0.000 0.830 130 A HN 0.803 nan 8.150 nan 0.000 0.446 131 A N -0.628 122.198 122.820 0.010 0.000 1.940 131 A HA 0.263 4.583 4.320 -0.001 0.000 0.219 131 A C 1.806 179.455 177.584 0.109 0.000 1.176 131 A CA 1.819 53.934 52.037 0.130 0.000 0.631 131 A CB -1.069 18.134 19.000 0.339 0.000 0.814 131 A HN 2.083 nan 8.150 nan 0.000 0.446 132 A N -1.149 121.698 122.820 0.045 0.000 2.745 132 A HA -0.206 4.113 4.320 -0.001 0.000 0.296 132 A C 0.470 178.116 177.584 0.103 0.000 1.500 132 A CA 0.963 53.022 52.037 0.037 0.000 0.766 132 A CB -1.957 17.056 19.000 0.023 0.000 1.030 132 A HN 0.617 nan 8.150 nan 0.000 0.489 133 R N 0.021 120.631 120.500 0.184 0.000 2.623 133 R HA 0.291 4.631 4.340 -0.001 0.000 0.271 133 R C -2.056 174.387 176.300 0.238 0.000 1.043 133 R CA -0.465 55.796 56.100 0.268 0.000 1.083 133 R CB 0.156 30.730 30.300 0.457 0.000 0.974 133 R HN 0.519 nan 8.270 nan 0.000 0.436 134 P HA 0.157 nan 4.420 nan 0.000 0.279 134 P C 0.355 177.842 177.300 0.312 0.000 1.252 134 P CA 0.000 63.222 63.100 0.203 0.000 0.811 134 P CB 1.467 33.250 31.700 0.139 0.000 1.035 135 G N 0.049 108.996 108.800 0.246 0.000 2.909 135 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.198 135 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.198 135 G C -0.788 174.273 174.900 0.270 0.000 1.124 135 G CA -0.155 45.119 45.100 0.290 0.000 0.796 135 G HN 0.605 nan 8.290 nan 0.000 0.489 136 L N 0.982 122.349 121.223 0.240 0.000 2.622 136 L HA 0.693 5.032 4.340 -0.001 0.000 0.258 136 L C -2.461 174.387 176.870 -0.036 0.000 0.996 136 L CA -1.690 53.214 54.840 0.107 0.000 0.858 136 L CB 1.865 44.025 42.059 0.168 0.000 1.449 136 L HN -0.011 nan 8.230 nan 0.000 0.411 137 P HA 0.131 nan 4.420 nan 0.000 0.265 137 P C -2.095 175.082 177.300 -0.205 0.000 1.187 137 P CA -0.660 62.381 63.100 -0.098 0.000 0.766 137 P CB 0.176 31.832 31.700 -0.072 0.000 0.820 138 P HA -0.230 nan 4.420 nan 0.000 0.216 138 P C 1.032 178.086 177.300 -0.410 0.000 1.154 138 P CA 1.612 64.500 63.100 -0.353 0.000 0.865 138 P CB -0.057 31.463 31.700 -0.299 0.000 0.789 139 E N -0.561 119.470 120.200 -0.282 0.000 2.160 139 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 139 E C 1.697 178.159 176.600 -0.231 0.000 0.991 139 E CA 1.128 57.385 56.400 -0.238 0.000 0.810 139 E CB -0.692 28.927 29.700 -0.136 0.000 0.742 139 E HN 0.310 nan 8.360 nan 0.000 0.466 140 E N 0.278 120.351 120.200 -0.212 0.000 2.478 140 E HA 0.028 4.378 4.350 -0.001 0.000 0.194 140 E C -0.234 176.234 176.600 -0.221 0.000 1.045 140 E CA 0.157 56.490 56.400 -0.113 0.000 0.868 140 E CB 0.147 29.824 29.700 -0.038 0.000 0.885 140 E HN 0.312 nan 8.360 nan 0.000 0.505 141 Q N 0.407 119.863 119.800 -0.574 0.000 2.296 141 Q HA 0.308 4.648 4.340 -0.001 0.000 0.263 141 Q C -0.665 174.973 176.000 -0.603 0.000 1.026 141 Q CA 0.386 55.682 55.803 -0.844 0.000 0.912 141 Q CB 0.655 28.684 28.738 -1.183 0.000 1.198 141 Q HN 0.261 nan 8.270 nan 0.000 0.407 142 H N -0.730 118.430 119.070 0.151 0.000 2.990 142 H HA 0.201 4.757 4.556 -0.001 0.000 0.336 142 H C -0.073 175.543 175.328 0.478 0.000 1.306 142 H CA -0.930 55.303 56.048 0.308 0.000 1.118 142 H CB 0.845 30.709 29.762 0.171 0.000 1.856 142 H HN 0.642 nan 8.280 nan 0.000 0.538 143 C N 0.571 120.169 119.300 0.496 0.000 2.432 143 C HA -0.127 4.333 4.460 -0.001 0.000 0.280 143 C C 2.442 177.600 174.990 0.280 0.000 1.353 143 C CA 1.521 60.760 59.018 0.369 0.000 1.766 143 C CB -0.913 27.003 27.740 0.293 0.000 1.924 143 C HN 0.910 nan 8.230 nan 0.000 0.509 144 E N 2.670 123.026 120.200 0.259 0.000 2.171 144 E HA -0.243 4.107 4.350 -0.001 0.000 0.197 144 E C 0.841 177.546 176.600 0.176 0.000 0.997 144 E CA 1.950 58.450 56.400 0.166 0.000 0.810 144 E CB -0.523 29.238 29.700 0.101 0.000 0.738 144 E HN 0.799 nan 8.360 nan 0.000 0.467 145 N N 0.393 119.265 118.700 0.287 0.000 2.401 145 N HA 0.091 4.830 4.740 -0.001 0.000 0.264 145 N C -0.989 174.599 175.510 0.129 0.000 1.238 145 N CA -0.544 52.648 53.050 0.237 0.000 0.889 145 N CB 0.079 38.754 38.487 0.314 0.000 1.196 145 N HN 0.177 nan 8.380 nan 0.000 0.511 146 C N 0.732 120.054 119.300 0.036 0.000 2.365 146 C HA 0.348 4.807 4.460 -0.001 0.000 0.351 146 C C 1.947 176.741 174.990 -0.327 0.000 1.240 146 C CA -0.388 58.440 59.018 -0.317 0.000 2.062 146 C CB 1.182 28.841 27.740 -0.135 0.000 2.387 146 C HN 0.626 nan 8.230 nan 0.000 0.537 147 Q N 2.746 122.193 119.800 -0.588 0.000 2.124 147 Q HA -0.062 4.278 4.340 -0.001 0.000 0.202 147 Q C 0.848 176.532 176.000 -0.527 0.000 0.977 147 Q CA 2.346 57.778 55.803 -0.618 0.000 0.850 147 Q CB -0.360 27.835 28.738 -0.906 0.000 0.901 147 Q HN 0.834 nan 8.270 nan 0.000 0.429 148 F N -0.081 119.797 119.950 -0.121 0.000 2.797 148 F HA 0.250 4.776 4.527 -0.001 0.000 0.302 148 F C 1.062 176.853 175.800 -0.016 0.000 1.130 148 F CA -0.105 57.856 58.000 -0.066 0.000 1.387 148 F CB -0.364 38.594 39.000 -0.070 0.000 1.107 148 F HN 0.146 nan 8.300 nan 0.000 0.577 149 M N 1.676 121.333 119.600 0.096 0.000 2.228 149 M HA 0.096 4.575 4.480 -0.001 0.000 0.351 149 M C -0.607 175.739 176.300 0.076 0.000 1.233 149 M CA 0.669 56.032 55.300 0.104 0.000 1.129 149 M CB 0.142 32.796 32.600 0.090 0.000 1.604 149 M HN 0.166 nan 8.290 nan 0.000 0.457 150 N N 7.572 126.324 118.700 0.086 0.000 2.699 150 N HA 0.256 4.995 4.740 -0.001 0.000 0.232 150 N C -1.906 173.640 175.510 0.061 0.000 1.027 150 N CA -1.371 51.719 53.050 0.066 0.000 0.920 150 N CB 0.977 39.505 38.487 0.069 0.000 1.148 150 N HN 0.494 nan 8.380 nan 0.000 0.509 151 P HA -0.112 nan 4.420 nan 0.000 0.222 151 P C 0.580 177.905 177.300 0.041 0.000 1.147 151 P CA 1.280 64.406 63.100 0.044 0.000 0.790 151 P CB 0.117 31.836 31.700 0.031 0.000 0.780 152 D N -0.527 119.895 120.400 0.037 0.000 2.336 152 D HA 0.117 4.757 4.640 -0.001 0.000 0.229 152 D C 0.660 176.983 176.300 0.039 0.000 1.061 152 D CA 0.122 54.142 54.000 0.033 0.000 0.875 152 D CB -0.044 40.772 40.800 0.026 0.000 0.904 152 D HN 0.137 nan 8.370 nan 0.000 0.525 153 S N -0.890 114.840 115.700 0.049 0.000 2.482 153 S HA 0.745 5.215 4.470 -0.001 0.000 0.303 153 S C 0.353 174.997 174.600 0.073 0.000 1.091 153 S CA 0.226 58.460 58.200 0.056 0.000 1.057 153 S CB 1.239 64.475 63.200 0.059 0.000 1.031 153 S HN 1.532 nan 8.310 nan 0.000 0.485 154 A N 2.141 125.004 122.820 0.072 0.000 6.171 154 A HA 0.368 4.688 4.320 -0.001 0.000 0.224 154 A C -0.185 177.454 177.584 0.092 0.000 2.376 154 A CA -0.199 51.895 52.037 0.095 0.000 0.695 154 A CB -1.446 nan 19.000 nan 0.000 0.858 154 A HN 2.139 nan 8.150 nan 0.000 0.344 155 A N -1.528 121.367 122.820 0.126 0.000 2.547 155 A HA 1.088 5.408 4.320 -0.001 0.000 0.297 155 A C 0.195 177.864 177.584 0.142 0.000 1.056 155 A CA 1.327 53.429 52.037 0.109 0.000 0.688 155 A CB 0.284 nan 19.000 nan 0.000 1.282 155 A HN 3.117 nan 8.150 nan 0.000 0.400 156 A N 0.717 123.590 122.820 0.089 0.000 5.570 156 A HA 0.065 4.384 4.320 -0.001 0.000 0.277 156 A C 1.579 179.165 177.584 0.003 0.000 2.110 156 A CA 2.260 54.332 52.037 0.058 0.000 0.715 156 A CB -1.856 nan 19.000 nan 0.000 1.145 156 A HN 2.498 nan 8.150 nan 0.000 0.356 157 D N -1.769 118.568 120.400 -0.105 0.000 2.312 157 D HA 0.212 4.852 4.640 -0.001 0.000 0.211 157 D C 0.650 176.731 176.300 -0.366 0.000 0.964 157 D CA 1.406 55.225 54.000 -0.302 0.000 0.877 157 D CB -0.426 40.072 40.800 -0.504 0.000 0.924 157 D HN 0.730 nan 8.370 nan 0.000 0.515 158 W N 1.386 122.707 121.300 0.035 0.000 2.292 158 W HA 0.435 5.094 4.660 -0.000 0.000 0.352 158 W C 0.243 176.781 176.519 0.032 0.000 0.962 158 W CA -1.002 56.364 57.345 0.035 0.000 1.496 158 W CB 0.853 30.327 29.460 0.024 0.000 1.381 158 W HN -0.212 nan 8.180 nan 0.000 0.363 159 K N 1.195 121.714 120.400 0.200 0.000 2.245 159 K HA 0.689 5.008 4.320 -0.001 0.000 0.234 159 K C 0.528 177.215 176.600 0.145 0.000 1.021 159 K CA -0.886 55.487 56.287 0.144 0.000 0.898 159 K CB 0.928 33.486 32.500 0.095 0.000 1.163 159 K HN 0.447 nan 8.250 nan 0.000 0.459 160 G N -0.561 108.307 108.800 0.113 0.000 2.547 160 G HA2 0.413 4.372 3.960 -0.001 0.000 0.291 160 G HA3 0.413 4.372 3.960 -0.001 0.000 0.291 160 G C -0.895 174.078 174.900 0.122 0.000 1.211 160 G CA -0.294 44.870 45.100 0.107 0.000 0.950 160 G HN 0.510 nan 8.290 nan 0.000 0.504 161 C N -0.187 119.197 119.300 0.139 0.000 2.686 161 C HA 0.449 4.908 4.460 -0.001 0.000 0.318 161 C C 1.318 176.390 174.990 0.137 0.000 1.160 161 C CA -0.639 58.487 59.018 0.180 0.000 1.396 161 C CB 1.322 29.228 27.740 0.277 0.000 1.924 161 C HN 0.846 nan 8.230 nan 0.000 0.471 162 Q N 2.247 122.110 119.800 0.105 0.000 2.181 162 Q HA -0.117 4.222 4.340 -0.001 0.000 0.205 162 Q C 1.578 177.506 176.000 -0.119 0.000 0.980 162 Q CA 1.639 57.451 55.803 0.015 0.000 0.862 162 Q CB 0.065 28.838 28.738 0.059 0.000 0.905 162 Q HN 0.828 nan 8.270 nan 0.000 0.429 163 L N -1.280 119.815 121.223 -0.213 0.000 2.418 163 L HA 0.043 4.383 4.340 -0.001 0.000 0.218 163 L C 0.278 176.770 176.870 -0.629 0.000 1.125 163 L CA 0.207 54.758 54.840 -0.482 0.000 0.835 163 L CB 0.064 41.722 42.059 -0.668 0.000 0.953 163 L HN 0.012 nan 8.230 nan 0.000 0.454 164 F N 0.287 120.172 119.950 -0.108 0.000 2.449 164 F HA 0.379 4.905 4.527 -0.001 0.000 0.329 164 F C -2.233 173.525 175.800 -0.069 0.000 1.245 164 F CA -2.516 55.422 58.000 -0.102 0.000 1.193 164 F CB 0.097 39.013 39.000 -0.141 0.000 1.425 164 F HN -0.245 nan 8.300 nan 0.000 0.544 165 P HA 0.107 nan 4.420 nan 0.000 0.262 165 P C 1.010 178.334 177.300 0.040 0.000 1.182 165 P CA 1.137 64.254 63.100 0.028 0.000 0.761 165 P CB 0.737 32.431 31.700 -0.011 0.000 0.795 166 G N 1.887 110.707 108.800 0.033 0.000 2.189 166 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.267 166 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.267 166 G C 0.165 175.076 174.900 0.019 0.000 0.975 166 G CA 0.295 45.408 45.100 0.022 0.000 0.644 166 G HN 0.544 nan 8.290 nan 0.000 0.537 167 K N -0.674 119.749 120.400 0.038 0.000 2.258 167 K HA 0.814 5.134 4.320 -0.001 0.000 0.236 167 K C -0.179 176.425 176.600 0.008 0.000 1.008 167 K CA -0.902 55.388 56.287 0.005 0.000 0.869 167 K CB 1.600 34.097 32.500 -0.005 0.000 1.171 167 K HN 0.098 nan 8.250 nan 0.000 0.447 168 L N 2.779 123.988 121.223 -0.023 0.000 2.341 168 L HA 0.475 4.815 4.340 -0.001 0.000 0.278 168 L C -0.474 176.461 176.870 0.107 0.000 1.005 168 L CA -1.124 53.755 54.840 0.065 0.000 0.818 168 L CB 1.246 43.372 42.059 0.111 0.000 1.259 168 L HN 0.548 nan 8.230 nan 0.000 0.418 169 I N -0.441 120.214 120.570 0.141 0.000 2.793 169 I HA 0.491 4.661 4.170 -0.001 0.000 0.313 169 I C -0.068 176.253 176.117 0.340 0.000 0.998 169 I CA -0.481 60.927 61.300 0.181 0.000 1.140 169 I CB 0.812 38.841 38.000 0.049 0.000 1.327 169 I HN 0.419 nan 8.210 nan 0.000 0.491 170 N N 2.676 121.540 118.700 0.274 0.000 2.455 170 N HA 0.287 5.026 4.740 -0.001 0.000 0.280 170 N C 0.654 176.137 175.510 -0.045 0.000 1.055 170 N CA -0.277 52.648 53.050 -0.209 0.000 0.961 170 N CB 1.446 39.687 38.487 -0.410 0.000 1.121 170 N HN 0.811 nan 8.380 nan 0.000 0.476 171 L N 1.777 122.924 121.223 -0.125 0.000 2.261 171 L HA -0.132 4.208 4.340 -0.001 0.000 0.216 171 L C 1.592 178.466 176.870 0.007 0.000 1.114 171 L CA 0.904 55.730 54.840 -0.022 0.000 0.777 171 L CB -0.106 41.916 42.059 -0.063 0.000 0.910 171 L HN 0.482 nan 8.230 nan 0.000 0.440 172 S N -0.721 114.945 115.700 -0.056 0.000 2.575 172 S HA 0.141 4.611 4.470 -0.001 0.000 0.215 172 S C 1.115 175.819 174.600 0.172 0.000 0.966 172 S CA 0.169 58.352 58.200 -0.028 0.000 0.911 172 S CB 0.192 63.318 63.200 -0.124 0.000 0.780 172 S HN 0.497 nan 8.310 nan 0.000 0.514 173 G N 0.434 109.329 108.800 0.159 0.000 2.525 173 G HA2 0.413 4.373 3.960 -0.001 0.000 0.276 173 G HA3 0.413 4.373 3.960 -0.001 0.000 0.276 173 G C -0.901 174.211 174.900 0.353 0.000 1.388 173 G CA -0.412 44.784 45.100 0.161 0.000 1.050 173 G HN 0.441 nan 8.290 nan 0.000 0.520 174 W N -1.731 119.614 121.300 0.074 0.000 3.319 174 W HA 0.425 5.085 4.660 -0.000 0.000 0.300 174 W C -0.832 175.820 176.519 0.222 0.000 1.244 174 W CA -0.898 56.542 57.345 0.160 0.000 1.193 174 W CB 0.673 30.139 29.460 0.010 0.000 1.359 174 W HN 0.921 nan 8.180 nan 0.000 0.568 175 C N 2.416 121.434 119.300 -0.471 0.000 3.288 175 C HA 0.807 5.266 4.460 -0.001 0.000 0.318 175 C C 1.216 175.477 174.990 -1.214 0.000 1.356 175 C CA -0.174 58.618 59.018 -0.377 0.000 1.359 175 C CB 1.198 29.017 27.740 0.132 0.000 1.688 175 C HN 1.497 nan 8.230 nan 0.000 0.467 176 A N 1.038 123.513 122.820 -0.575 0.000 2.131 176 A HA 0.001 4.321 4.320 -0.001 0.000 0.220 176 A C 1.889 179.360 177.584 -0.189 0.000 1.158 176 A CA 2.265 54.101 52.037 -0.335 0.000 0.665 176 A CB -0.746 18.272 19.000 0.030 0.000 0.795 176 A HN 1.130 nan 8.150 nan 0.000 0.460 177 S N -1.817 113.784 115.700 -0.165 0.000 2.671 177 S HA 0.044 4.513 4.470 -0.001 0.000 0.220 177 S C 0.027 174.681 174.600 0.090 0.000 0.951 177 S CA -0.680 57.512 58.200 -0.013 0.000 0.932 177 S CB -0.375 62.788 63.200 -0.062 0.000 0.777 177 S HN 0.662 nan 8.310 nan 0.000 0.508 178 W N 2.962 124.112 121.300 -0.249 0.000 2.385 178 W HA 0.097 4.757 4.660 -0.001 0.000 0.336 178 W C -0.457 176.062 176.519 -0.000 0.000 1.351 178 W CA 0.876 58.127 57.345 -0.156 0.000 1.295 178 W CB 0.196 29.479 29.460 -0.294 0.000 1.239 178 W HN -0.113 nan 8.180 nan 0.000 0.565 179 T N 8.213 122.223 114.554 -0.908 0.000 2.937 179 T HA 0.171 4.521 4.350 -0.001 0.000 0.297 179 T C -0.869 172.967 174.700 -1.441 0.000 0.991 179 T CA -0.845 60.702 62.100 -0.922 0.000 0.990 179 T CB 0.959 69.486 68.868 -0.568 0.000 0.991 179 T HN 0.400 nan 8.240 nan 0.000 0.440 180 L N 3.950 124.344 121.223 -1.381 0.000 2.601 180 L HA 0.212 4.552 4.340 -0.001 0.000 0.277 180 L C 0.832 177.417 176.870 -0.475 0.000 1.219 180 L CA 0.283 54.639 54.840 -0.807 0.000 0.915 180 L CB -0.072 41.859 42.059 -0.214 0.000 1.160 180 L HN 0.578 nan 8.230 nan 0.000 0.494 181 R N 3.985 124.276 120.500 -0.349 0.000 2.504 181 R HA 0.010 4.349 4.340 -0.001 0.000 0.291 181 R C 1.382 177.578 176.300 -0.173 0.000 0.974 181 R CA 0.579 56.531 56.100 -0.248 0.000 1.077 181 R CB 0.512 30.730 30.300 -0.136 0.000 0.926 181 R HN 1.001 nan 8.270 nan 0.000 0.407 182 A N 4.128 126.842 122.820 -0.178 0.000 1.862 182 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 182 A C 1.112 178.652 177.584 -0.073 0.000 1.251 182 A CA 1.703 53.668 52.037 -0.120 0.000 0.673 182 A CB -1.155 17.777 19.000 -0.113 0.000 0.843 182 A HN 1.075 nan 8.150 nan 0.000 0.458 183 G N 0.000 108.764 108.800 -0.060 0.000 5.446 183 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 183 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 183 G CA 0.000 45.079 45.100 -0.036 0.000 0.502 183 G HN 0.000 nan 8.290 nan 0.000 0.925