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_B DATA FIRST_RESID 102 DATA SEQUENCE VPANAVTESD PAAVALKYHR DAASSERVAA ARPGLPPEEQ HCENCQFMNP DATA SEQUENCE DSAAADWKGC QLFPGKLINL SGWCASWTLR 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 0.000 175.847 176.094 -0.412 0.000 1.182 102 V CA 0.000 62.107 62.300 -0.321 0.000 1.235 102 V CB 0.000 31.725 31.823 -0.163 0.000 1.184 103 P HA 0.566 nan 4.420 nan 0.000 0.271 103 P C 0.929 178.030 177.300 -0.332 0.000 1.216 103 P CA 0.733 63.565 63.100 -0.447 0.000 0.771 103 P CB 1.512 32.894 31.700 -0.529 0.000 0.864 104 A N 3.314 126.013 122.820 -0.201 0.000 2.024 104 A HA -0.192 4.129 4.320 0.001 0.000 0.220 104 A C 1.512 179.014 177.584 -0.137 0.000 1.164 104 A CA 1.664 53.614 52.037 -0.145 0.000 0.643 104 A CB -0.842 18.100 19.000 -0.095 0.000 0.806 104 A HN 0.736 nan 8.150 nan 0.000 0.451 105 N N 0.110 118.724 118.700 -0.144 0.000 2.314 105 N HA 0.296 5.037 4.740 0.001 0.000 0.200 105 N C 0.211 175.639 175.510 -0.138 0.000 1.135 105 N CA 0.572 53.556 53.050 -0.110 0.000 0.835 105 N CB -0.387 38.059 38.487 -0.069 0.000 0.989 105 N HN 0.319 nan 8.380 nan 0.000 0.478 106 A N 0.784 123.468 122.820 -0.227 0.000 2.409 106 A HA 0.386 4.706 4.320 0.001 0.000 0.262 106 A C 0.307 177.800 177.584 -0.152 0.000 1.113 106 A CA -0.550 51.341 52.037 -0.243 0.000 0.790 106 A CB 0.428 19.078 19.000 -0.583 0.000 1.046 106 A HN 0.104 nan 8.150 nan 0.000 0.496 107 V N 3.775 123.583 119.914 -0.176 0.000 2.557 107 V HA 0.137 4.258 4.120 0.001 0.000 0.301 107 V C 1.205 177.257 176.094 -0.070 0.000 1.026 107 V CA 0.667 62.797 62.300 -0.283 0.000 1.137 107 V CB 0.005 31.288 31.823 -0.901 0.000 0.917 107 V HN 1.029 nan 8.190 nan 0.000 0.484 108 T N 1.308 115.843 114.554 -0.032 0.000 2.913 108 T HA 0.338 4.689 4.350 0.001 0.000 0.287 108 T C 0.714 175.467 174.700 0.089 0.000 1.008 108 T CA -0.733 61.393 62.100 0.045 0.000 1.067 108 T CB 1.371 70.248 68.868 0.016 0.000 0.996 108 T HN 0.667 nan 8.240 nan 0.000 0.513 109 E N 0.449 120.702 120.200 0.089 0.000 2.478 109 E HA -0.036 4.315 4.350 0.001 0.000 0.198 109 E C 1.724 178.337 176.600 0.023 0.000 1.046 109 E CA 0.598 57.022 56.400 0.041 0.000 0.870 109 E CB 0.050 29.700 29.700 -0.084 0.000 0.818 109 E HN 0.801 nan 8.360 nan 0.000 0.527 110 S N -0.261 115.459 115.700 0.034 0.000 2.511 110 S HA -0.021 4.450 4.470 0.001 0.000 0.214 110 S C 0.747 175.372 174.600 0.042 0.000 0.997 110 S CA -0.465 57.754 58.200 0.032 0.000 0.908 110 S CB 0.211 63.425 63.200 0.024 0.000 0.803 110 S HN 0.081 nan 8.310 nan 0.000 0.504 111 D N 4.167 124.598 120.400 0.050 0.000 2.487 111 D HA 0.052 4.692 4.640 0.001 0.000 0.243 111 D C -1.057 175.290 176.300 0.079 0.000 1.154 111 D CA -1.226 52.809 54.000 0.059 0.000 0.876 111 D CB 1.379 42.216 40.800 0.063 0.000 1.161 111 D HN 0.091 nan 8.370 nan 0.000 0.478 112 P HA -0.207 nan 4.420 nan 0.000 0.216 112 P C 1.007 178.346 177.300 0.064 0.000 1.153 112 P CA 1.510 64.642 63.100 0.053 0.000 0.858 112 P CB 0.125 31.845 31.700 0.033 0.000 0.789 113 A N 0.326 123.192 122.820 0.076 0.000 1.930 113 A HA 0.042 4.363 4.320 0.001 0.000 0.217 113 A C 2.531 180.204 177.584 0.149 0.000 1.175 113 A CA 1.861 53.927 52.037 0.049 0.000 0.627 113 A CB -1.424 17.566 19.000 -0.015 0.000 0.815 113 A HN 0.239 nan 8.150 nan 0.000 0.443 114 A N -0.446 122.548 122.820 0.289 0.000 1.902 114 A HA 0.004 4.324 4.320 0.001 0.000 0.217 114 A C 2.203 179.931 177.584 0.240 0.000 1.181 114 A CA 1.743 53.996 52.037 0.360 0.000 0.623 114 A CB -0.904 18.238 19.000 0.236 0.000 0.818 114 A HN 0.366 nan 8.150 nan 0.000 0.443 115 V N -0.080 119.924 119.914 0.149 0.000 2.343 115 V HA -0.253 3.867 4.120 0.001 0.000 0.247 115 V C 3.051 179.210 176.094 0.108 0.000 1.051 115 V CA 1.916 64.280 62.300 0.108 0.000 1.036 115 V CB -1.254 30.614 31.823 0.074 0.000 0.654 115 V HN 0.621 nan 8.190 nan 0.000 0.451 116 A N -0.187 122.686 122.820 0.087 0.000 1.877 116 A HA -0.151 4.169 4.320 0.001 0.000 0.216 116 A C 2.128 179.756 177.584 0.073 0.000 1.186 116 A CA 1.798 53.871 52.037 0.059 0.000 0.620 116 A CB -0.545 18.467 19.000 0.020 0.000 0.822 116 A HN 0.515 nan 8.150 nan 0.000 0.443 117 L N -1.768 119.510 121.223 0.092 0.000 2.478 117 L HA 0.002 4.343 4.340 0.001 0.000 0.223 117 L C 0.422 177.399 176.870 0.179 0.000 1.140 117 L CA 0.704 55.604 54.840 0.101 0.000 0.842 117 L CB -0.223 41.890 42.059 0.091 0.000 0.953 117 L HN 0.406 nan 8.230 nan 0.000 0.452 118 K N -1.134 119.399 120.400 0.221 0.000 3.192 118 K HA -0.268 4.052 4.320 0.001 0.000 0.278 118 K C -0.058 176.770 176.600 0.380 0.000 1.164 118 K CA 0.386 56.845 56.287 0.286 0.000 0.816 118 K CB -2.104 30.592 32.500 0.326 0.000 1.256 118 K HN 0.284 nan 8.250 nan 0.000 0.497 119 Y N 1.774 122.192 120.300 0.196 0.000 2.497 119 Y HA 0.123 4.674 4.550 0.001 0.000 0.334 119 Y C 0.309 176.256 175.900 0.079 0.000 1.199 119 Y CA 0.300 58.516 58.100 0.194 0.000 1.425 119 Y CB 0.541 39.095 38.460 0.157 0.000 1.291 119 Y HN 0.091 nan 8.280 nan 0.000 0.562 120 H N 6.127 124.852 119.070 -0.575 0.000 2.782 120 H HA 0.239 4.796 4.556 0.001 0.000 0.347 120 H C 0.606 175.538 175.328 -0.660 0.000 1.038 120 H CA -0.696 55.086 56.048 -0.443 0.000 1.255 120 H CB 1.895 31.588 29.762 -0.115 0.000 1.623 120 H HN 0.776 nan 8.280 nan 0.000 0.525 121 R N 0.653 120.920 120.500 -0.389 0.000 2.170 121 R HA -0.132 4.209 4.340 0.001 0.000 0.242 121 R C -0.017 176.239 176.300 -0.073 0.000 1.145 121 R CA 1.265 57.260 56.100 -0.175 0.000 0.984 121 R CB 0.112 30.448 30.300 0.059 0.000 0.869 121 R HN 0.403 nan 8.270 nan 0.000 0.455 122 D N -1.619 118.774 120.400 -0.012 0.000 2.440 122 D HA 0.264 4.904 4.640 0.001 0.000 0.239 122 D C 0.306 176.614 176.300 0.013 0.000 1.084 122 D CA -0.138 53.868 54.000 0.009 0.000 0.843 122 D CB 1.523 42.325 40.800 0.005 0.000 1.097 122 D HN 0.062 nan 8.370 nan 0.000 0.531 123 A N 3.550 126.408 122.820 0.063 0.000 2.084 123 A HA -0.071 4.249 4.320 0.001 0.000 0.221 123 A C 1.997 179.474 177.584 -0.179 0.000 1.161 123 A CA 1.868 53.898 52.037 -0.011 0.000 0.653 123 A CB -0.425 18.567 19.000 -0.012 0.000 0.802 123 A HN 0.625 nan 8.150 nan 0.000 0.457 124 A N -0.989 121.761 122.820 -0.116 0.000 2.067 124 A HA 0.217 4.538 4.320 0.001 0.000 0.219 124 A C 2.292 179.748 177.584 -0.212 0.000 1.158 124 A CA 1.880 53.822 52.037 -0.157 0.000 0.661 124 A CB -0.774 18.172 19.000 -0.090 0.000 0.801 124 A HN 0.890 nan 8.150 nan 0.000 0.452 125 S N -0.087 115.468 115.700 -0.243 0.000 2.593 125 S HA 0.342 4.812 4.470 0.001 0.000 0.217 125 S C 1.168 175.339 174.600 -0.715 0.000 0.966 125 S CA 0.522 58.493 58.200 -0.381 0.000 0.914 125 S CB -0.392 62.634 63.200 -0.289 0.000 0.776 125 S HN 0.701 nan 8.310 nan 0.000 0.523 126 S N 0.581 115.952 115.700 -0.549 0.000 2.652 126 S HA 0.440 4.911 4.470 0.001 0.000 0.270 126 S C -0.075 174.272 174.600 -0.421 0.000 1.243 126 S CA -0.537 57.391 58.200 -0.454 0.000 0.999 126 S CB 0.706 63.796 63.200 -0.183 0.000 0.973 126 S HN 0.192 nan 8.310 nan 0.000 0.544 127 E N 0.919 120.954 120.200 -0.274 0.000 2.303 127 E HA 0.035 4.386 4.350 0.001 0.000 0.211 127 E C 1.474 177.810 176.600 -0.440 0.000 1.223 127 E CA -0.156 56.106 56.400 -0.230 0.000 1.344 127 E CB -0.271 29.422 29.700 -0.012 0.000 1.299 127 E HN 0.779 nan 8.360 nan 0.000 0.441 128 R N -0.471 119.456 120.500 -0.955 0.000 2.115 128 R HA -0.028 4.313 4.340 0.001 0.000 0.226 128 R C 1.998 177.961 176.300 -0.561 0.000 1.100 128 R CA 0.876 56.203 56.100 -1.288 0.000 0.980 128 R CB -0.729 28.348 30.300 -2.038 0.000 0.875 128 R HN 0.085 nan 8.270 nan 0.000 0.445 129 V N 1.206 120.865 119.914 -0.426 0.000 2.515 129 V HA -0.082 4.038 4.120 0.001 0.000 0.250 129 V C 2.271 178.270 176.094 -0.159 0.000 1.058 129 V CA 1.911 64.056 62.300 -0.258 0.000 1.064 129 V CB -0.187 31.505 31.823 -0.218 0.000 0.675 129 V HN 0.498 nan 8.190 nan 0.000 0.461 130 A N -0.176 122.557 122.820 -0.145 0.000 1.930 130 A HA 0.164 4.485 4.320 0.001 0.000 0.215 130 A C 2.438 180.015 177.584 -0.011 0.000 1.176 130 A CA 1.610 53.608 52.037 -0.065 0.000 0.632 130 A CB -0.930 18.040 19.000 -0.050 0.000 0.819 130 A HN 0.834 nan 8.150 nan 0.000 0.445 131 A N -0.667 122.160 122.820 0.011 0.000 1.940 131 A HA 0.249 4.569 4.320 0.001 0.000 0.219 131 A C 1.855 179.509 177.584 0.116 0.000 1.176 131 A CA 1.865 53.985 52.037 0.137 0.000 0.631 131 A CB -1.077 18.138 19.000 0.358 0.000 0.814 131 A HN 2.074 nan 8.150 nan 0.000 0.446 132 A N -1.221 121.630 122.820 0.051 0.000 2.748 132 A HA -0.219 4.102 4.320 0.001 0.000 0.297 132 A C 0.521 178.171 177.584 0.110 0.000 1.508 132 A CA 1.028 53.091 52.037 0.043 0.000 0.799 132 A CB -1.946 17.070 19.000 0.026 0.000 1.011 132 A HN 0.632 nan 8.150 nan 0.000 0.500 133 R N -0.060 120.557 120.500 0.196 0.000 2.640 133 R HA 0.279 4.620 4.340 0.001 0.000 0.270 133 R C -2.021 174.428 176.300 0.247 0.000 1.024 133 R CA -0.357 55.908 56.100 0.275 0.000 1.085 133 R CB 0.091 30.671 30.300 0.467 0.000 0.963 133 R HN 0.518 nan 8.270 nan 0.000 0.426 134 P HA 0.164 nan 4.420 nan 0.000 0.279 134 P C 0.358 177.842 177.300 0.306 0.000 1.252 134 P CA -0.008 63.213 63.100 0.203 0.000 0.811 134 P CB 1.467 33.248 31.700 0.136 0.000 1.035 135 G N -0.114 108.831 108.800 0.241 0.000 2.909 135 G HA2 -0.095 3.866 3.960 0.001 0.000 0.198 135 G HA3 -0.095 3.866 3.960 0.001 0.000 0.198 135 G C -0.809 174.253 174.900 0.270 0.000 1.124 135 G CA -0.131 45.137 45.100 0.280 0.000 0.796 135 G HN 0.614 nan 8.290 nan 0.000 0.489 136 L N 1.160 122.537 121.223 0.256 0.000 2.518 136 L HA 0.706 5.047 4.340 0.001 0.000 0.257 136 L C -2.460 174.391 176.870 -0.033 0.000 0.980 136 L CA -1.776 53.132 54.840 0.113 0.000 0.837 136 L CB 1.936 44.096 42.059 0.168 0.000 1.410 136 L HN -0.008 nan 8.230 nan 0.000 0.410 137 P HA 0.127 nan 4.420 nan 0.000 0.266 137 P C -2.075 175.105 177.300 -0.200 0.000 1.195 137 P CA -0.656 62.386 63.100 -0.095 0.000 0.768 137 P CB 0.199 31.856 31.700 -0.072 0.000 0.838 138 P HA -0.256 nan 4.420 nan 0.000 0.217 138 P C 1.087 178.139 177.300 -0.414 0.000 1.158 138 P CA 1.690 64.580 63.100 -0.350 0.000 0.887 138 P CB -0.075 31.448 31.700 -0.295 0.000 0.792 139 E N -0.650 119.377 120.200 -0.287 0.000 2.171 139 E HA -0.210 4.141 4.350 0.001 0.000 0.197 139 E C 1.741 178.200 176.600 -0.235 0.000 0.997 139 E CA 1.214 57.467 56.400 -0.244 0.000 0.810 139 E CB -0.734 28.882 29.700 -0.141 0.000 0.738 139 E HN 0.329 nan 8.360 nan 0.000 0.467 140 E N 0.374 120.446 120.200 -0.213 0.000 2.435 140 E HA 0.011 4.362 4.350 0.001 0.000 0.195 140 E C -0.156 176.306 176.600 -0.229 0.000 1.029 140 E CA 0.220 56.553 56.400 -0.112 0.000 0.865 140 E CB 0.068 29.739 29.700 -0.048 0.000 0.833 140 E HN 0.344 nan 8.360 nan 0.000 0.510 141 Q N 0.577 120.027 119.800 -0.584 0.000 2.281 141 Q HA 0.272 4.612 4.340 0.001 0.000 0.267 141 Q C -0.647 174.978 176.000 -0.626 0.000 1.053 141 Q CA 0.457 55.744 55.803 -0.860 0.000 0.905 141 Q CB 0.499 28.544 28.738 -1.153 0.000 1.195 141 Q HN 0.269 nan 8.270 nan 0.000 0.398 142 H N -0.727 118.412 119.070 0.115 0.000 2.990 142 H HA 0.195 4.752 4.556 0.001 0.000 0.343 142 H C -0.033 175.575 175.328 0.467 0.000 1.270 142 H CA -0.927 55.295 56.048 0.290 0.000 1.118 142 H CB 0.867 30.723 29.762 0.157 0.000 1.861 142 H HN 0.643 nan 8.280 nan 0.000 0.544 143 C N 0.599 120.196 119.300 0.495 0.000 2.419 143 C HA -0.131 4.330 4.460 0.001 0.000 0.281 143 C C 2.409 177.571 174.990 0.287 0.000 1.336 143 C CA 1.475 60.720 59.018 0.378 0.000 1.770 143 C CB -0.925 26.996 27.740 0.302 0.000 1.929 143 C HN 0.903 nan 8.230 nan 0.000 0.509 144 E N 2.811 123.167 120.200 0.261 0.000 2.130 144 E HA -0.245 4.105 4.350 0.001 0.000 0.196 144 E C 0.895 177.601 176.600 0.176 0.000 0.998 144 E CA 1.945 58.444 56.400 0.165 0.000 0.806 144 E CB -0.569 29.191 29.700 0.100 0.000 0.738 144 E HN 0.798 nan 8.360 nan 0.000 0.459 145 N N 0.448 119.319 118.700 0.285 0.000 2.328 145 N HA 0.087 4.828 4.740 0.001 0.000 0.247 145 N C -0.815 174.794 175.510 0.166 0.000 1.165 145 N CA -0.507 52.691 53.050 0.247 0.000 0.873 145 N CB 0.035 38.714 38.487 0.320 0.000 1.125 145 N HN 0.182 nan 8.380 nan 0.000 0.513 146 C N -0.001 119.345 119.300 0.077 0.000 2.364 146 C HA 0.342 4.803 4.460 0.001 0.000 0.356 146 C C 1.929 176.738 174.990 -0.301 0.000 1.201 146 C CA -0.257 58.600 59.018 -0.268 0.000 2.227 146 C CB 1.277 28.955 27.740 -0.104 0.000 2.387 146 C HN 0.558 nan 8.230 nan 0.000 0.546 147 Q N 2.194 121.650 119.800 -0.574 0.000 2.167 147 Q HA -0.050 4.291 4.340 0.001 0.000 0.202 147 Q C 1.038 176.710 176.000 -0.548 0.000 0.970 147 Q CA 1.839 57.265 55.803 -0.629 0.000 0.855 147 Q CB -0.363 27.807 28.738 -0.946 0.000 0.911 147 Q HN 0.902 nan 8.270 nan 0.000 0.438 148 F N -0.005 119.877 119.950 -0.114 0.000 2.765 148 F HA 0.400 4.928 4.527 0.001 0.000 0.302 148 F C 1.097 176.890 175.800 -0.012 0.000 1.111 148 F CA -0.153 57.811 58.000 -0.061 0.000 1.359 148 F CB -0.063 38.898 39.000 -0.066 0.000 1.097 148 F HN 0.218 nan 8.300 nan 0.000 0.577 149 M N 1.675 121.340 119.600 0.108 0.000 2.228 149 M HA 0.102 4.582 4.480 0.001 0.000 0.351 149 M C -0.607 175.742 176.300 0.081 0.000 1.233 149 M CA 0.655 56.023 55.300 0.112 0.000 1.129 149 M CB 0.115 32.775 32.600 0.099 0.000 1.604 149 M HN 0.167 nan 8.290 nan 0.000 0.457 150 N N 7.648 126.402 118.700 0.090 0.000 2.699 150 N HA 0.254 4.994 4.740 0.001 0.000 0.232 150 N C -1.893 173.655 175.510 0.063 0.000 1.027 150 N CA -1.370 51.722 53.050 0.069 0.000 0.920 150 N CB 1.010 39.540 38.487 0.073 0.000 1.148 150 N HN 0.489 nan 8.380 nan 0.000 0.509 151 P HA -0.110 nan 4.420 nan 0.000 0.221 151 P C 0.627 177.952 177.300 0.042 0.000 1.150 151 P CA 1.277 64.404 63.100 0.045 0.000 0.800 151 P CB 0.115 31.835 31.700 0.033 0.000 0.787 152 D N -0.394 120.029 120.400 0.038 0.000 2.349 152 D HA 0.096 4.737 4.640 0.001 0.000 0.224 152 D C 0.699 177.023 176.300 0.040 0.000 1.029 152 D CA 0.203 54.223 54.000 0.034 0.000 0.879 152 D CB -0.100 40.716 40.800 0.027 0.000 0.906 152 D HN 0.157 nan 8.370 nan 0.000 0.528 153 S N -0.864 114.866 115.700 0.051 0.000 2.472 153 S HA 0.744 5.215 4.470 0.001 0.000 0.303 153 S C 0.494 175.139 174.600 0.075 0.000 1.099 153 S CA 0.132 58.366 58.200 0.057 0.000 1.077 153 S CB 1.413 64.650 63.200 0.062 0.000 1.031 153 S HN 1.514 nan 8.310 nan 0.000 0.487 154 A N 1.813 124.677 122.820 0.074 0.000 6.058 154 A HA 0.348 4.669 4.320 0.001 0.000 0.237 154 A C -0.090 177.550 177.584 0.093 0.000 2.308 154 A CA -0.151 51.944 52.037 0.098 0.000 0.701 154 A CB -1.451 nan 19.000 nan 0.000 0.931 154 A HN 2.168 nan 8.150 nan 0.000 0.347 155 A N -1.718 121.178 122.820 0.127 0.000 2.574 155 A HA 1.083 5.404 4.320 0.001 0.000 0.297 155 A C 0.252 177.919 177.584 0.138 0.000 1.062 155 A CA 1.248 53.350 52.037 0.108 0.000 0.686 155 A CB 0.237 nan 19.000 nan 0.000 1.285 155 A HN 3.100 nan 8.150 nan 0.000 0.403 156 A N 0.406 123.278 122.820 0.086 0.000 5.585 156 A HA -0.006 4.314 4.320 0.001 0.000 0.295 156 A C 1.665 179.253 177.584 0.006 0.000 1.985 156 A CA 2.637 54.707 52.037 0.055 0.000 0.716 156 A CB -1.914 nan 19.000 nan 0.000 1.237 156 A HN 2.542 nan 8.150 nan 0.000 0.371 157 D N -1.979 118.364 120.400 -0.096 0.000 2.264 157 D HA 0.152 4.793 4.640 0.001 0.000 0.208 157 D C 0.760 176.851 176.300 -0.348 0.000 0.966 157 D CA 1.464 55.286 54.000 -0.296 0.000 0.864 157 D CB -0.450 40.038 40.800 -0.520 0.000 0.933 157 D HN 0.737 nan 8.370 nan 0.000 0.499 158 W N 1.549 122.870 121.300 0.035 0.000 2.085 158 W HA 0.410 5.070 4.660 0.001 0.000 0.392 158 W C 0.293 176.831 176.519 0.032 0.000 0.862 158 W CA -0.989 56.377 57.345 0.035 0.000 1.542 158 W CB 0.685 30.160 29.460 0.024 0.000 1.672 158 W HN -0.181 nan 8.180 nan 0.000 0.309 159 K N 1.101 121.617 120.400 0.193 0.000 2.210 159 K HA 0.682 5.002 4.320 0.001 0.000 0.236 159 K C 0.549 177.237 176.600 0.145 0.000 1.016 159 K CA -0.844 55.529 56.287 0.142 0.000 0.913 159 K CB 0.834 33.391 32.500 0.095 0.000 1.141 159 K HN 0.414 nan 8.250 nan 0.000 0.462 160 G N -0.595 108.274 108.800 0.114 0.000 2.502 160 G HA2 0.427 4.388 3.960 0.001 0.000 0.305 160 G HA3 0.427 4.388 3.960 0.001 0.000 0.305 160 G C -0.925 174.049 174.900 0.124 0.000 1.190 160 G CA -0.320 44.846 45.100 0.109 0.000 0.933 160 G HN 0.516 nan 8.290 nan 0.000 0.503 161 C N 0.019 119.405 119.300 0.143 0.000 2.609 161 C HA 0.460 4.921 4.460 0.001 0.000 0.313 161 C C 1.364 176.438 174.990 0.141 0.000 1.175 161 C CA -0.623 58.505 59.018 0.184 0.000 1.434 161 C CB 1.379 29.290 27.740 0.285 0.000 2.005 161 C HN 0.852 nan 8.230 nan 0.000 0.471 162 Q N 2.148 122.013 119.800 0.108 0.000 2.135 162 Q HA -0.125 4.215 4.340 0.001 0.000 0.204 162 Q C 1.660 177.598 176.000 -0.104 0.000 0.981 162 Q CA 1.703 57.519 55.803 0.022 0.000 0.856 162 Q CB 0.018 28.792 28.738 0.060 0.000 0.902 162 Q HN 0.833 nan 8.270 nan 0.000 0.425 163 L N -1.172 119.932 121.223 -0.198 0.000 2.395 163 L HA 0.008 4.349 4.340 0.001 0.000 0.218 163 L C 0.356 176.866 176.870 -0.600 0.000 1.130 163 L CA 0.311 54.875 54.840 -0.460 0.000 0.826 163 L CB -0.007 41.665 42.059 -0.645 0.000 0.941 163 L HN 0.018 nan 8.230 nan 0.000 0.451 164 F N 0.238 120.125 119.950 -0.104 0.000 2.449 164 F HA 0.372 4.900 4.527 0.001 0.000 0.329 164 F C -2.224 173.536 175.800 -0.066 0.000 1.245 164 F CA -2.520 55.420 58.000 -0.100 0.000 1.193 164 F CB 0.082 38.998 39.000 -0.139 0.000 1.425 164 F HN -0.255 nan 8.300 nan 0.000 0.544 165 P HA 0.111 nan 4.420 nan 0.000 0.261 165 P C 1.003 178.328 177.300 0.042 0.000 1.183 165 P CA 1.128 64.247 63.100 0.032 0.000 0.761 165 P CB 0.718 32.413 31.700 -0.007 0.000 0.785 166 G N 2.145 110.967 108.800 0.037 0.000 2.212 166 G HA2 -0.278 3.682 3.960 0.001 0.000 0.266 166 G HA3 -0.278 3.682 3.960 0.001 0.000 0.266 166 G C 0.150 175.064 174.900 0.023 0.000 0.978 166 G CA 0.172 45.287 45.100 0.025 0.000 0.632 166 G HN 0.541 nan 8.290 nan 0.000 0.537 167 K N -0.537 119.888 120.400 0.042 0.000 2.238 167 K HA 0.807 5.127 4.320 0.001 0.000 0.239 167 K C -0.194 176.413 176.600 0.011 0.000 0.987 167 K CA -0.875 55.417 56.287 0.008 0.000 0.857 167 K CB 1.679 34.178 32.500 -0.002 0.000 1.154 167 K HN 0.115 nan 8.250 nan 0.000 0.439 168 L N 2.696 123.910 121.223 -0.015 0.000 2.346 168 L HA 0.504 4.845 4.340 0.001 0.000 0.276 168 L C -0.363 176.569 176.870 0.105 0.000 1.006 168 L CA -1.116 53.767 54.840 0.073 0.000 0.817 168 L CB 1.243 43.385 42.059 0.137 0.000 1.272 168 L HN 0.553 nan 8.230 nan 0.000 0.421 169 I N -0.818 119.839 120.570 0.146 0.000 2.947 169 I HA 0.516 4.687 4.170 0.001 0.000 0.314 169 I C -0.200 176.112 176.117 0.326 0.000 1.028 169 I CA -0.543 60.871 61.300 0.191 0.000 1.077 169 I CB 0.960 38.999 38.000 0.066 0.000 1.274 169 I HN 0.414 nan 8.210 nan 0.000 0.485 170 N N 2.321 121.172 118.700 0.253 0.000 2.426 170 N HA 0.312 5.053 4.740 0.001 0.000 0.275 170 N C 0.607 176.085 175.510 -0.054 0.000 1.019 170 N CA -0.322 52.601 53.050 -0.212 0.000 0.941 170 N CB 1.505 39.754 38.487 -0.396 0.000 1.123 170 N HN 0.816 nan 8.380 nan 0.000 0.486 171 L N 1.826 122.974 121.223 -0.125 0.000 2.351 171 L HA -0.139 4.201 4.340 0.001 0.000 0.220 171 L C 1.483 178.354 176.870 0.001 0.000 1.127 171 L CA 0.902 55.728 54.840 -0.024 0.000 0.786 171 L CB -0.100 41.921 42.059 -0.064 0.000 0.914 171 L HN 0.474 nan 8.230 nan 0.000 0.443 172 S N -0.884 114.782 115.700 -0.055 0.000 2.556 172 S HA 0.155 4.625 4.470 0.001 0.000 0.216 172 S C 1.100 175.802 174.600 0.170 0.000 0.970 172 S CA 0.140 58.329 58.200 -0.019 0.000 0.912 172 S CB 0.314 63.447 63.200 -0.112 0.000 0.790 172 S HN 0.491 nan 8.310 nan 0.000 0.504 173 G N 0.472 109.356 108.800 0.139 0.000 2.525 173 G HA2 0.417 4.378 3.960 0.001 0.000 0.276 173 G HA3 0.417 4.378 3.960 0.001 0.000 0.276 173 G C -0.956 174.143 174.900 0.331 0.000 1.388 173 G CA -0.419 44.760 45.100 0.132 0.000 1.050 173 G HN 0.429 nan 8.290 nan 0.000 0.520 174 W N -1.555 119.773 121.300 0.047 0.000 3.298 174 W HA 0.437 5.098 4.660 0.001 0.000 0.302 174 W C -0.766 175.886 176.519 0.222 0.000 1.255 174 W CA -0.957 56.476 57.345 0.146 0.000 1.196 174 W CB 0.792 30.246 29.460 -0.011 0.000 1.364 174 W HN 0.893 nan 8.180 nan 0.000 0.566 175 C N 2.434 121.505 119.300 -0.381 0.000 3.241 175 C HA 0.820 5.281 4.460 0.001 0.000 0.312 175 C C 1.217 175.499 174.990 -1.180 0.000 1.350 175 C CA -0.165 58.664 59.018 -0.313 0.000 1.415 175 C CB 1.235 29.079 27.740 0.174 0.000 1.770 175 C HN 1.429 nan 8.230 nan 0.000 0.466 176 A N 0.972 123.453 122.820 -0.566 0.000 2.131 176 A HA 0.020 4.341 4.320 0.001 0.000 0.220 176 A C 1.871 179.328 177.584 -0.211 0.000 1.158 176 A CA 2.153 53.974 52.037 -0.360 0.000 0.665 176 A CB -0.734 18.279 19.000 0.021 0.000 0.795 176 A HN 1.092 nan 8.150 nan 0.000 0.460 177 S N -1.719 113.871 115.700 -0.184 0.000 2.671 177 S HA 0.047 4.517 4.470 0.001 0.000 0.220 177 S C -0.008 174.629 174.600 0.062 0.000 0.951 177 S CA -0.704 57.469 58.200 -0.043 0.000 0.932 177 S CB -0.386 62.748 63.200 -0.110 0.000 0.777 177 S HN 0.662 nan 8.310 nan 0.000 0.508 178 W N 3.074 124.221 121.300 -0.256 0.000 2.443 178 W HA 0.076 4.737 4.660 0.001 0.000 0.335 178 W C -0.477 176.050 176.519 0.012 0.000 1.382 178 W CA 0.859 58.107 57.345 -0.161 0.000 1.305 178 W CB 0.114 29.389 29.460 -0.307 0.000 1.283 178 W HN -0.116 nan 8.180 nan 0.000 0.567 179 T N 8.490 122.486 114.554 -0.931 0.000 2.949 179 T HA 0.147 4.498 4.350 0.001 0.000 0.300 179 T C -0.777 173.106 174.700 -1.363 0.000 0.988 179 T CA -0.838 60.703 62.100 -0.932 0.000 0.993 179 T CB 0.784 69.328 68.868 -0.539 0.000 0.984 179 T HN 0.382 nan 8.240 nan 0.000 0.442 180 L N 4.308 124.695 121.223 -1.393 0.000 2.667 180 L HA 0.131 4.471 4.340 0.001 0.000 0.278 180 L C 1.025 177.619 176.870 -0.460 0.000 1.217 180 L CA 0.582 54.949 54.840 -0.788 0.000 0.935 180 L CB -0.192 41.726 42.059 -0.235 0.000 1.193 180 L HN 0.608 nan 8.230 nan 0.000 0.493 181 R N 0.000 120.309 120.500 -0.318 0.000 2.786 181 R HA 0.000 4.341 4.340 0.001 0.000 0.208 181 R CA 0.000 55.962 56.100 -0.230 0.000 0.921 181 R CB 0.000 30.229 30.300 -0.118 0.000 0.687 181 R HN 0.000 nan 8.270 nan 0.000 0.535