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 2pkh_1_C DATA FIRST_RESID 108 DATA SEQUENCE HRHTCKVXVL KEEAAGSERA LALDXREGQR VFHSLIVHFE NDIPVQIEDR DATA SEQUENCE FVNAQVAPDY LKQDFTLQTP YAYLSQVAPL TEGEHVVEAI LAEADECKLL DATA SEQUENCE QIDAGEPCLL IRRRTWSGRQ PVTAARLIHP GSRHRLEGRF TK 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 108 H HA 0.000 nan 4.556 nan 0.000 0.296 108 H C 0.000 175.457 175.328 0.214 0.000 0.993 108 H CA 0.000 56.161 56.048 0.188 0.000 1.023 108 H CB 0.000 29.887 29.762 0.208 0.000 1.292 109 R N 1.751 122.429 120.500 0.298 0.000 2.287 109 R HA 0.242 4.582 4.340 0.000 0.000 0.327 109 R C -0.118 176.363 176.300 0.301 0.000 1.109 109 R CA -0.295 55.949 56.100 0.239 0.000 1.013 109 R CB 0.533 30.915 30.300 0.137 0.000 1.126 109 R HN 0.392 nan 8.270 nan 0.000 0.503 110 H N 1.408 120.550 119.070 0.120 0.000 2.819 110 H HA 0.103 4.659 4.556 0.000 0.000 0.303 110 H C -0.017 175.397 175.328 0.144 0.000 1.058 110 H CA 0.238 56.364 56.048 0.129 0.000 1.471 110 H CB 1.340 31.152 29.762 0.083 0.000 1.480 110 H HN 0.346 nan 8.280 nan 0.000 0.517 111 T N 3.017 117.731 114.554 0.266 0.000 2.909 111 T HA 0.412 4.762 4.350 0.000 0.000 0.299 111 T C -0.613 174.302 174.700 0.360 0.000 1.073 111 T CA -0.539 61.708 62.100 0.245 0.000 0.999 111 T CB 0.899 69.852 68.868 0.141 0.000 1.098 111 T HN 0.864 nan 8.240 nan 0.000 0.477 112 C N 2.278 121.740 119.300 0.269 0.000 3.236 112 C HA 0.947 5.407 4.460 0.000 0.000 0.312 112 C C -1.474 173.612 174.990 0.159 0.000 1.374 112 C CA -0.911 58.229 59.018 0.203 0.000 1.455 112 C CB 1.212 28.943 27.740 -0.014 0.000 1.834 112 C HN 0.977 nan 8.230 nan 0.000 0.460 113 K N 1.606 122.062 120.400 0.093 0.000 2.581 113 K HA 0.657 4.977 4.320 0.000 0.000 0.249 113 K C -0.908 175.680 176.600 -0.020 0.000 0.966 113 K CA -0.376 55.959 56.287 0.080 0.000 0.811 113 K CB 1.963 34.580 32.500 0.196 0.000 1.223 113 K HN 0.765 nan 8.250 nan 0.000 0.438 117 L N 6.347 127.512 121.223 -0.096 0.000 2.617 117 L HA 0.858 5.198 4.340 0.000 0.000 0.259 117 L C -0.733 176.141 176.870 0.007 0.000 0.995 117 L CA 0.199 55.026 54.840 -0.022 0.000 0.899 117 L CB 1.175 43.228 42.059 -0.008 0.000 1.181 117 L HN 1.029 nan 8.230 nan 0.000 0.437 118 K N 2.078 122.522 120.400 0.074 0.000 2.579 118 K HA 0.518 4.838 4.320 0.000 0.000 0.284 118 K C -1.359 175.414 176.600 0.287 0.000 0.990 118 K CA -0.943 55.418 56.287 0.124 0.000 0.880 118 K CB 1.912 34.461 32.500 0.082 0.000 1.488 118 K HN 0.338 nan 8.250 nan 0.000 0.425 119 E N 1.086 121.479 120.200 0.322 0.000 2.301 119 E HA 0.122 4.472 4.350 0.000 0.000 0.275 119 E C -1.030 175.705 176.600 0.225 0.000 1.030 119 E CA -0.262 56.376 56.400 0.396 0.000 0.852 119 E CB 0.901 30.827 29.700 0.377 0.000 1.060 119 E HN 0.588 nan 8.360 nan 0.000 0.401 120 E N 1.350 121.655 120.200 0.175 0.000 2.447 120 E HA 0.594 4.944 4.350 0.000 0.000 0.279 120 E C -1.564 175.074 176.600 0.063 0.000 1.053 120 E CA -1.236 55.240 56.400 0.127 0.000 0.840 120 E CB 0.613 30.418 29.700 0.176 0.000 1.409 120 E HN 0.411 nan 8.360 nan 0.000 0.461 121 A N 0.436 123.280 122.820 0.040 0.000 2.340 121 A HA 0.591 4.911 4.320 0.000 0.000 0.268 121 A C 1.118 178.691 177.584 -0.018 0.000 1.100 121 A CA 0.266 52.302 52.037 -0.002 0.000 0.803 121 A CB 0.682 19.680 19.000 -0.003 0.000 1.043 121 A HN 0.833 nan 8.150 nan 0.000 0.488 122 A N 2.108 124.895 122.820 -0.054 0.000 1.873 122 A HA 0.344 4.665 4.320 0.000 0.000 0.218 122 A C 1.883 179.401 177.584 -0.110 0.000 1.193 122 A CA 2.292 54.272 52.037 -0.095 0.000 0.629 122 A CB -1.357 17.581 19.000 -0.103 0.000 0.826 122 A HN 2.937 nan 8.150 nan 0.000 0.447 123 G N -2.119 106.635 108.800 -0.078 0.000 2.750 123 G HA2 -0.118 3.842 3.960 0.000 0.000 0.228 123 G HA3 -0.118 3.842 3.960 0.000 0.000 0.228 123 G C 0.836 175.681 174.900 -0.092 0.000 1.367 123 G CA 0.808 45.862 45.100 -0.075 0.000 0.871 123 G HN 1.601 nan 8.290 nan 0.000 0.560 124 S N -1.017 114.633 115.700 -0.083 0.000 2.428 124 S HA 0.016 4.486 4.470 0.000 0.000 0.230 124 S C 1.808 176.344 174.600 -0.106 0.000 1.014 124 S CA 1.788 59.940 58.200 -0.080 0.000 0.957 124 S CB 0.104 63.269 63.200 -0.059 0.000 0.784 124 S HN 0.881 nan 8.310 nan 0.000 0.499 125 E N 0.857 120.969 120.200 -0.145 0.000 2.060 125 E HA 0.011 4.361 4.350 0.000 0.000 0.189 125 E C 2.105 178.566 176.600 -0.232 0.000 0.974 125 E CA 0.298 56.590 56.400 -0.179 0.000 0.808 125 E CB 0.034 29.609 29.700 -0.209 0.000 0.768 125 E HN 0.218 nan 8.360 nan 0.000 0.453 126 R N 0.504 120.820 120.500 -0.307 0.000 2.148 126 R HA 0.059 4.399 4.340 0.000 0.000 0.227 126 R C 1.959 178.141 176.300 -0.197 0.000 1.103 126 R CA 1.037 56.944 56.100 -0.322 0.000 0.983 126 R CB -0.793 29.276 30.300 -0.385 0.000 0.874 126 R HN 0.260 nan 8.270 nan 0.000 0.451 127 A N 0.656 123.386 122.820 -0.151 0.000 1.883 127 A HA -0.161 4.159 4.320 0.000 0.000 0.217 127 A C 2.099 179.629 177.584 -0.090 0.000 1.186 127 A CA 1.425 53.399 52.037 -0.104 0.000 0.624 127 A CB -0.653 18.297 19.000 -0.083 0.000 0.822 127 A HN 0.240 nan 8.150 nan 0.000 0.444 128 L N -0.950 120.218 121.223 -0.091 0.000 2.017 128 L HA -0.183 4.157 4.340 0.000 0.000 0.208 128 L C 3.127 179.952 176.870 -0.075 0.000 1.073 128 L CA 1.139 55.938 54.840 -0.069 0.000 0.745 128 L CB -0.643 41.377 42.059 -0.064 0.000 0.894 128 L HN 0.440 nan 8.230 nan 0.000 0.432 129 A N -0.221 122.530 122.820 -0.116 0.000 1.933 129 A HA -0.107 4.213 4.320 0.000 0.000 0.218 129 A C 1.975 179.473 177.584 -0.144 0.000 1.175 129 A CA 1.466 53.426 52.037 -0.129 0.000 0.628 129 A CB -0.414 18.478 19.000 -0.181 0.000 0.814 129 A HN 0.435 nan 8.150 nan 0.000 0.444 130 L N -1.187 119.949 121.223 -0.145 0.000 2.959 130 L HA 0.196 4.536 4.340 0.000 0.000 0.259 130 L C 0.096 176.906 176.870 -0.099 0.000 1.185 130 L CA -0.197 54.549 54.840 -0.156 0.000 0.998 130 L CB -0.256 41.708 42.059 -0.160 0.000 1.337 130 L HN 0.418 nan 8.230 nan 0.000 0.555 134 E N 0.577 120.749 120.200 -0.046 0.000 2.268 134 E HA -0.107 4.243 4.350 0.000 0.000 0.195 134 E C 1.448 178.021 176.600 -0.045 0.000 0.995 134 E CA 1.410 57.779 56.400 -0.051 0.000 0.836 134 E CB 0.144 29.818 29.700 -0.043 0.000 0.763 134 E HN 0.779 nan 8.360 nan 0.000 0.491 135 G N 0.728 109.505 108.800 -0.037 0.000 2.712 135 G HA2 -0.100 3.860 3.960 0.000 0.000 0.212 135 G HA3 -0.100 3.860 3.960 0.000 0.000 0.212 135 G C 0.669 175.546 174.900 -0.037 0.000 1.142 135 G CA -0.218 44.863 45.100 -0.031 0.000 0.789 135 G HN 0.110 nan 8.290 nan 0.000 0.535 136 Q N 0.403 120.173 119.800 -0.050 0.000 2.417 136 Q HA 0.291 4.631 4.340 0.000 0.000 0.241 136 Q C -0.078 175.876 176.000 -0.077 0.000 1.008 136 Q CA -0.470 55.295 55.803 -0.062 0.000 0.901 136 Q CB 0.794 29.490 28.738 -0.071 0.000 1.259 136 Q HN 0.068 nan 8.270 nan 0.000 0.489 137 R N 0.946 121.386 120.500 -0.101 0.000 2.390 137 R HA 0.286 4.626 4.340 0.000 0.000 0.291 137 R C -0.166 175.989 176.300 -0.241 0.000 1.070 137 R CA -0.212 55.802 56.100 -0.143 0.000 1.014 137 R CB 0.102 30.305 30.300 -0.161 0.000 1.007 137 R HN 0.499 nan 8.270 nan 0.000 0.466 138 V N -0.754 119.035 119.914 -0.209 0.000 3.113 138 V HA 0.697 4.817 4.120 0.000 0.000 0.316 138 V C -0.658 175.297 176.094 -0.232 0.000 1.125 138 V CA -1.090 61.066 62.300 -0.241 0.000 1.026 138 V CB 1.845 33.653 31.823 -0.026 0.000 1.080 138 V HN 0.387 nan 8.190 nan 0.000 0.444 139 F N 0.545 120.502 119.950 0.012 0.000 2.507 139 F HA 0.663 5.190 4.527 0.000 0.000 0.327 139 F C 0.124 175.952 175.800 0.047 0.000 1.068 139 F CA -0.635 57.395 58.000 0.050 0.000 0.965 139 F CB 1.324 40.344 39.000 0.033 0.000 1.192 139 F HN 0.855 nan 8.300 nan 0.000 0.476 140 H N 0.606 119.777 119.070 0.169 0.000 2.744 140 H HA 0.569 5.125 4.556 0.000 0.000 0.339 140 H C -1.326 173.980 175.328 -0.036 0.000 1.004 140 H CA -0.640 55.322 56.048 -0.144 0.000 1.257 140 H CB 1.432 31.105 29.762 -0.149 0.000 1.552 140 H HN 0.678 nan 8.280 nan 0.000 0.522 141 S N 5.942 121.671 115.700 0.048 0.000 2.513 141 S HA 0.455 4.925 4.470 0.000 0.000 0.299 141 S C -1.304 173.189 174.600 -0.178 0.000 1.087 141 S CA -0.989 57.180 58.200 -0.051 0.000 1.012 141 S CB 2.257 65.497 63.200 0.067 0.000 1.044 141 S HN 0.442 nan 8.310 nan 0.000 0.485 142 L N 3.486 124.576 121.223 -0.221 0.000 2.404 142 L HA 0.651 4.991 4.340 0.000 0.000 0.272 142 L C -1.616 175.166 176.870 -0.147 0.000 0.980 142 L CA -1.035 53.703 54.840 -0.170 0.000 0.836 142 L CB 0.627 42.573 42.059 -0.188 0.000 1.238 142 L HN 0.911 nan 8.230 nan 0.000 0.408 143 I N 5.245 125.718 120.570 -0.161 0.000 2.509 143 I HA 0.509 4.679 4.170 0.000 0.000 0.293 143 I C -0.431 175.490 176.117 -0.328 0.000 1.020 143 I CA -0.964 60.193 61.300 -0.238 0.000 1.088 143 I CB 2.318 40.154 38.000 -0.274 0.000 1.267 143 I HN 0.228 nan 8.210 nan 0.000 0.430 144 V N 5.149 124.845 119.914 -0.362 0.000 2.435 144 V HA 0.372 4.492 4.120 0.000 0.000 0.290 144 V C -0.257 175.421 176.094 -0.693 0.000 1.030 144 V CA -0.622 61.390 62.300 -0.480 0.000 0.881 144 V CB 1.289 32.845 31.823 -0.446 0.000 0.983 144 V HN 0.567 nan 8.190 nan 0.000 0.445 145 H N 4.103 122.887 119.070 -0.477 0.000 2.457 145 H HA 0.540 5.096 4.556 0.000 0.000 0.335 145 H C -1.150 173.843 175.328 -0.558 0.000 1.115 145 H CA -0.289 55.547 56.048 -0.353 0.000 1.219 145 H CB 1.614 31.245 29.762 -0.219 0.000 1.471 145 H HN 0.472 nan 8.280 nan 0.000 0.491 146 F N 0.810 120.781 119.950 0.035 0.000 2.508 146 F HA 0.303 4.830 4.527 -0.000 0.000 0.325 146 F C 0.460 176.229 175.800 -0.052 0.000 1.090 146 F CA -0.771 57.226 58.000 -0.005 0.000 0.945 146 F CB 1.866 40.868 39.000 0.003 0.000 1.156 146 F HN 0.361 nan 8.300 nan 0.000 0.463 147 E N 1.060 121.332 120.200 0.120 0.000 2.176 147 E HA 0.292 4.642 4.350 0.000 0.000 0.267 147 E C -0.780 175.909 176.600 0.148 0.000 0.893 147 E CA -0.837 55.615 56.400 0.088 0.000 0.761 147 E CB 1.067 30.807 29.700 0.066 0.000 1.133 147 E HN 0.656 nan 8.360 nan 0.000 0.409 148 N N 3.213 122.001 118.700 0.146 0.000 2.716 148 N HA -0.248 4.492 4.740 0.000 0.000 0.250 148 N C -0.832 174.727 175.510 0.081 0.000 1.033 148 N CA 0.636 53.744 53.050 0.097 0.000 0.727 148 N CB -0.649 37.880 38.487 0.069 0.000 0.950 148 N HN 0.699 nan 8.380 nan 0.000 0.541 149 D N -2.149 118.308 120.400 0.094 0.000 3.028 149 D HA -0.168 4.472 4.640 0.000 0.000 0.207 149 D C -0.527 175.873 176.300 0.167 0.000 1.100 149 D CA 1.134 55.152 54.000 0.030 0.000 0.995 149 D CB -0.825 39.945 40.800 -0.051 0.000 1.108 149 D HN 0.594 nan 8.370 nan 0.000 0.421 150 I N 0.587 121.303 120.570 0.243 0.000 2.354 150 I HA 0.298 4.468 4.170 0.000 0.000 0.292 150 I C -2.179 174.089 176.117 0.251 0.000 0.989 150 I CA -2.079 59.361 61.300 0.233 0.000 1.188 150 I CB 1.792 39.867 38.000 0.125 0.000 1.342 150 I HN -0.319 nan 8.210 nan 0.000 0.457 151 P HA -0.038 nan 4.420 nan 0.000 0.267 151 P C 0.610 177.846 177.300 -0.107 0.000 1.209 151 P CA 0.111 63.104 63.100 -0.179 0.000 0.763 151 P CB 0.645 32.248 31.700 -0.161 0.000 0.816 152 V N 0.571 120.392 119.914 -0.155 0.000 3.604 152 V HA 0.293 4.413 4.120 0.000 0.000 0.277 152 V C 0.270 176.297 176.094 -0.111 0.000 1.399 152 V CA 0.469 62.724 62.300 -0.075 0.000 1.034 152 V CB -0.175 31.619 31.823 -0.049 0.000 0.824 152 V HN 0.456 nan 8.190 nan 0.000 0.439 153 Q N 0.136 119.821 119.800 -0.193 0.000 2.352 153 Q HA 0.559 4.899 4.340 0.000 0.000 0.270 153 Q C -2.014 173.847 176.000 -0.232 0.000 1.006 153 Q CA -0.662 54.975 55.803 -0.276 0.000 0.880 153 Q CB 3.025 31.599 28.738 -0.273 0.000 1.392 153 Q HN 0.498 nan 8.270 nan 0.000 0.401 154 I N 2.774 123.195 120.570 -0.248 0.000 2.336 154 I HA 0.277 4.447 4.170 0.000 0.000 0.292 154 I C -0.194 175.840 176.117 -0.138 0.000 0.991 154 I CA -0.316 60.878 61.300 -0.177 0.000 1.227 154 I CB 1.585 39.504 38.000 -0.135 0.000 1.366 154 I HN 0.568 nan 8.210 nan 0.000 0.466 155 E N 6.404 126.557 120.200 -0.079 0.000 2.102 155 E HA 0.151 4.501 4.350 0.000 0.000 0.263 155 E C -1.382 175.194 176.600 -0.041 0.000 0.894 155 E CA -0.586 55.793 56.400 -0.037 0.000 0.746 155 E CB 1.068 30.788 29.700 0.034 0.000 1.129 155 E HN 0.418 nan 8.360 nan 0.000 0.416 156 D N 4.629 125.023 120.400 -0.011 0.000 2.427 156 D HA 0.216 4.856 4.640 0.000 0.000 0.226 156 D C -0.973 175.321 176.300 -0.010 0.000 1.076 156 D CA -0.366 53.640 54.000 0.010 0.000 0.849 156 D CB 0.562 41.419 40.800 0.096 0.000 1.052 156 D HN 0.369 nan 8.370 nan 0.000 0.515 157 R N 3.602 124.019 120.500 -0.138 0.000 2.599 157 R HA 0.533 4.873 4.340 0.000 0.000 0.295 157 R C -1.221 174.855 176.300 -0.374 0.000 0.963 157 R CA -0.584 55.451 56.100 -0.107 0.000 0.883 157 R CB 0.892 31.179 30.300 -0.023 0.000 1.171 157 R HN 0.197 nan 8.270 nan 0.000 0.450 158 F N 2.890 122.817 119.950 -0.039 0.000 2.532 158 F HA 0.542 5.069 4.527 0.000 0.000 0.321 158 F C -0.496 175.209 175.800 -0.160 0.000 1.089 158 F CA -0.912 57.027 58.000 -0.101 0.000 0.926 158 F CB 2.317 41.219 39.000 -0.164 0.000 1.168 158 F HN 0.044 nan 8.300 nan 0.000 0.459 159 V N 1.904 121.781 119.914 -0.061 0.000 2.709 159 V HA 0.303 4.423 4.120 0.000 0.000 0.308 159 V C -0.472 175.521 176.094 -0.169 0.000 1.062 159 V CA -1.211 60.982 62.300 -0.179 0.000 0.901 159 V CB 1.911 33.469 31.823 -0.441 0.000 1.003 159 V HN 0.714 nan 8.190 nan 0.000 0.425 160 N N 2.789 121.398 118.700 -0.152 0.000 2.429 160 N HA 0.066 4.806 4.740 0.000 0.000 0.271 160 N C 1.093 176.467 175.510 -0.226 0.000 1.272 160 N CA 0.699 53.646 53.050 -0.173 0.000 0.921 160 N CB 1.755 40.168 38.487 -0.123 0.000 1.128 160 N HN 0.881 nan 8.380 nan 0.000 0.481 161 A N 4.304 126.867 122.820 -0.429 0.000 2.019 161 A HA -0.168 4.152 4.320 0.000 0.000 0.219 161 A C 1.877 179.346 177.584 -0.192 0.000 1.164 161 A CA 1.225 52.834 52.037 -0.713 0.000 0.644 161 A CB -0.223 17.976 19.000 -1.335 0.000 0.805 161 A HN 0.854 nan 8.150 nan 0.000 0.449 162 Q N -0.656 119.067 119.800 -0.128 0.000 2.230 162 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 162 Q C 1.891 177.898 176.000 0.012 0.000 0.963 162 Q CA 1.275 57.059 55.803 -0.031 0.000 0.866 162 Q CB -0.146 28.568 28.738 -0.040 0.000 0.931 162 Q HN 0.529 nan 8.270 nan 0.000 0.452 163 V N -0.023 119.890 119.914 -0.001 0.000 2.591 163 V HA -0.017 4.103 4.120 0.000 0.000 0.249 163 V C 0.931 177.067 176.094 0.070 0.000 1.053 163 V CA 1.298 63.609 62.300 0.017 0.000 1.068 163 V CB 0.205 32.019 31.823 -0.014 0.000 0.689 163 V HN 0.236 nan 8.190 nan 0.000 0.462 164 A N 0.102 123.010 122.820 0.148 0.000 3.216 164 A HA 0.529 4.849 4.320 0.000 0.000 0.321 164 A C -1.506 176.347 177.584 0.449 0.000 1.042 164 A CA -0.797 51.402 52.037 0.270 0.000 0.838 164 A CB 0.359 19.546 19.000 0.313 0.000 1.136 164 A HN 0.255 nan 8.150 nan 0.000 0.483 165 P HA -0.129 nan 4.420 nan 0.000 0.221 165 P C 0.074 177.563 177.300 0.315 0.000 1.145 165 P CA 1.302 64.636 63.100 0.390 0.000 0.795 165 P CB 0.340 32.173 31.700 0.221 0.000 0.775 166 D N -2.416 118.144 120.400 0.266 0.000 2.363 166 D HA 0.010 4.650 4.640 0.000 0.000 0.214 166 D C 1.481 177.809 176.300 0.047 0.000 1.093 166 D CA -0.365 53.710 54.000 0.124 0.000 0.837 166 D CB -0.652 40.234 40.800 0.142 0.000 0.948 166 D HN 0.097 nan 8.370 nan 0.000 0.507 167 Y N 1.508 121.821 120.300 0.022 0.000 2.139 167 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 167 Y C 1.789 177.524 175.900 -0.274 0.000 1.179 167 Y CA 1.565 59.660 58.100 -0.010 0.000 1.161 167 Y CB -0.141 38.429 38.460 0.183 0.000 0.970 167 Y HN -0.012 nan 8.280 nan 0.000 0.511 168 L N -0.117 120.870 121.223 -0.393 0.000 2.551 168 L HA -0.119 4.221 4.340 0.000 0.000 0.228 168 L C 1.650 178.308 176.870 -0.354 0.000 1.153 168 L CA 0.914 55.533 54.840 -0.369 0.000 0.851 168 L CB -0.366 41.452 42.059 -0.402 0.000 0.959 168 L HN 0.149 nan 8.230 nan 0.000 0.451 169 K N -0.514 119.668 120.400 -0.364 0.000 2.444 169 K HA 0.063 4.383 4.320 0.000 0.000 0.193 169 K C 0.263 176.582 176.600 -0.468 0.000 1.024 169 K CA 0.011 56.101 56.287 -0.327 0.000 1.077 169 K CB 0.247 32.615 32.500 -0.220 0.000 0.833 169 K HN 0.236 nan 8.250 nan 0.000 0.517 170 Q N 0.934 120.275 119.800 -0.766 0.000 2.221 170 Q HA 0.108 4.448 4.340 0.000 0.000 0.242 170 Q C -0.637 174.768 176.000 -0.992 0.000 0.940 170 Q CA -0.222 54.944 55.803 -1.062 0.000 0.896 170 Q CB 1.088 28.702 28.738 -1.873 0.000 1.226 170 Q HN -0.040 nan 8.270 nan 0.000 0.463 171 D N 1.122 121.074 120.400 -0.745 0.000 2.443 171 D HA 0.170 4.810 4.640 0.000 0.000 0.221 171 D C -0.456 175.585 176.300 -0.433 0.000 1.097 171 D CA -0.436 53.272 54.000 -0.487 0.000 0.865 171 D CB 0.012 40.653 40.800 -0.265 0.000 1.034 171 D HN 0.253 nan 8.370 nan 0.000 0.511 172 F N 1.336 121.184 119.950 -0.171 0.000 2.731 172 F HA 0.047 4.574 4.527 0.000 0.000 0.304 172 F C 2.385 178.155 175.800 -0.050 0.000 1.133 172 F CA 0.190 58.116 58.000 -0.122 0.000 1.380 172 F CB -0.292 38.617 39.000 -0.153 0.000 1.079 172 F HN 0.338 nan 8.300 nan 0.000 0.550 173 T N -3.586 111.011 114.554 0.071 0.000 3.081 173 T HA 0.094 4.444 4.350 0.000 0.000 0.255 173 T C 1.540 176.279 174.700 0.066 0.000 1.113 173 T CA 0.669 62.811 62.100 0.070 0.000 1.082 173 T CB -0.159 68.728 68.868 0.031 0.000 0.939 173 T HN 0.344 nan 8.240 nan 0.000 0.506 174 L N -0.505 120.740 121.223 0.036 0.000 2.609 174 L HA 0.447 4.787 4.340 0.000 0.000 0.230 174 L C 0.826 177.735 176.870 0.065 0.000 1.087 174 L CA -0.044 54.813 54.840 0.028 0.000 0.874 174 L CB 0.222 42.266 42.059 -0.024 0.000 1.114 174 L HN 0.322 nan 8.230 nan 0.000 0.488 175 Q N 0.528 120.399 119.800 0.119 0.000 2.386 175 Q HA 0.251 4.591 4.340 0.000 0.000 0.274 175 Q C -0.794 175.385 176.000 0.297 0.000 1.011 175 Q CA -0.527 55.385 55.803 0.182 0.000 0.867 175 Q CB 2.212 31.055 28.738 0.174 0.000 1.409 175 Q HN 0.141 nan 8.270 nan 0.000 0.395 176 T N 0.614 115.319 114.554 0.252 0.000 2.898 176 T HA 0.277 4.627 4.350 0.000 0.000 0.301 176 T C -1.986 172.833 174.700 0.198 0.000 1.049 176 T CA -1.170 61.061 62.100 0.219 0.000 1.095 176 T CB 0.685 69.663 68.868 0.184 0.000 0.976 176 T HN 0.431 nan 8.240 nan 0.000 0.539 177 P HA -0.154 nan 4.420 nan 0.000 0.216 177 P C 1.137 178.527 177.300 0.150 0.000 1.154 177 P CA 1.073 63.985 63.100 -0.314 0.000 0.865 177 P CB -0.186 31.211 31.700 -0.505 0.000 0.789 178 Y N 0.597 120.936 120.300 0.065 0.000 2.128 178 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 178 Y C 2.442 178.409 175.900 0.113 0.000 1.154 178 Y CA 1.971 60.123 58.100 0.088 0.000 1.149 178 Y CB -1.030 37.464 38.460 0.057 0.000 0.976 178 Y HN -0.113 nan 8.280 nan 0.000 0.505 179 A N -0.505 122.439 122.820 0.206 0.000 1.883 179 A HA -0.286 4.034 4.320 0.000 0.000 0.217 179 A C 2.147 179.785 177.584 0.090 0.000 1.186 179 A CA 1.939 54.059 52.037 0.138 0.000 0.624 179 A CB -1.642 17.474 19.000 0.195 0.000 0.822 179 A HN 0.734 nan 8.150 nan 0.000 0.444 180 Y N 0.497 120.860 120.300 0.105 0.000 2.114 180 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 180 Y C 1.970 177.917 175.900 0.078 0.000 1.143 180 Y CA 1.823 60.005 58.100 0.135 0.000 1.135 180 Y CB -0.502 38.145 38.460 0.312 0.000 0.980 180 Y HN 0.201 nan 8.280 nan 0.000 0.499 181 L N 0.131 121.307 121.223 -0.079 0.000 2.079 181 L HA -0.259 4.081 4.340 0.000 0.000 0.210 181 L C 2.753 179.446 176.870 -0.296 0.000 1.081 181 L CA 1.790 56.504 54.840 -0.210 0.000 0.752 181 L CB -0.984 41.013 42.059 -0.103 0.000 0.896 181 L HN 0.431 nan 8.230 nan 0.000 0.433 182 S N -0.820 114.669 115.700 -0.351 0.000 2.442 182 S HA -0.238 4.232 4.470 0.000 0.000 0.236 182 S C 1.786 176.284 174.600 -0.170 0.000 1.007 182 S CA 1.135 59.163 58.200 -0.286 0.000 0.965 182 S CB -0.242 62.774 63.200 -0.307 0.000 0.773 182 S HN 0.540 nan 8.310 nan 0.000 0.504 183 Q N 0.161 119.849 119.800 -0.186 0.000 2.250 183 Q HA 0.162 4.502 4.340 0.000 0.000 0.200 183 Q C 2.236 178.133 176.000 -0.171 0.000 0.941 183 Q CA 0.992 56.709 55.803 -0.143 0.000 0.872 183 Q CB -0.113 28.556 28.738 -0.115 0.000 0.965 183 Q HN 0.491 nan 8.270 nan 0.000 0.480 184 V N 0.470 120.216 119.914 -0.279 0.000 2.488 184 V HA -0.008 4.112 4.120 0.000 0.000 0.246 184 V C 0.740 176.765 176.094 -0.114 0.000 1.046 184 V CA 1.150 63.318 62.300 -0.221 0.000 1.053 184 V CB -0.027 31.609 31.823 -0.313 0.000 0.679 184 V HN 0.272 nan 8.190 nan 0.000 0.458 185 A N 0.369 123.123 122.820 -0.111 0.000 2.449 185 A HA 0.721 5.041 4.320 0.000 0.000 0.302 185 A C -2.915 174.635 177.584 -0.057 0.000 1.048 185 A CA -1.665 50.335 52.037 -0.061 0.000 0.708 185 A CB 1.304 20.275 19.000 -0.048 0.000 1.274 185 A HN 0.099 nan 8.150 nan 0.000 0.410 186 P HA 0.212 nan 4.420 nan 0.000 0.269 186 P C -0.833 176.475 177.300 0.012 0.000 1.263 186 P CA 0.416 63.511 63.100 -0.008 0.000 0.813 186 P CB 0.130 31.834 31.700 0.006 0.000 0.868 187 L N 4.129 125.358 121.223 0.010 0.000 2.281 187 L HA 0.268 4.608 4.340 0.000 0.000 0.285 187 L C 1.648 178.579 176.870 0.103 0.000 1.074 187 L CA -0.127 54.748 54.840 0.057 0.000 0.817 187 L CB 0.786 42.859 42.059 0.024 0.000 1.168 187 L HN 0.358 nan 8.230 nan 0.000 0.434 188 T N -1.735 112.899 114.554 0.133 0.000 2.959 188 T HA 0.194 4.544 4.350 0.000 0.000 0.254 188 T C 0.286 175.055 174.700 0.116 0.000 1.003 188 T CA -0.237 61.926 62.100 0.104 0.000 0.950 188 T CB 0.575 69.490 68.868 0.077 0.000 1.090 188 T HN 0.570 nan 8.240 nan 0.000 0.503 189 E N -0.544 119.772 120.200 0.194 0.000 2.372 189 E HA 0.576 4.926 4.350 0.000 0.000 0.279 189 E C -1.362 175.464 176.600 0.378 0.000 0.946 189 E CA -0.952 55.564 56.400 0.193 0.000 0.769 189 E CB 1.774 31.507 29.700 0.056 0.000 1.230 189 E HN 0.348 nan 8.360 nan 0.000 0.442 190 G N 1.914 110.897 108.800 0.305 0.000 2.619 190 G HA2 0.502 4.462 3.960 0.000 0.000 0.296 190 G HA3 0.502 4.462 3.960 0.000 0.000 0.296 190 G C -1.555 173.542 174.900 0.328 0.000 1.334 190 G CA -0.510 44.813 45.100 0.372 0.000 0.934 190 G HN 0.458 nan 8.290 nan 0.000 0.476 191 E N -0.617 119.797 120.200 0.356 0.000 2.317 191 E HA 0.563 4.913 4.350 0.000 0.000 0.270 191 E C -1.455 175.226 176.600 0.135 0.000 0.885 191 E CA -0.807 55.709 56.400 0.194 0.000 0.760 191 E CB 1.947 31.870 29.700 0.371 0.000 1.227 191 E HN 0.763 nan 8.360 nan 0.000 0.434 192 H N 0.024 119.151 119.070 0.094 0.000 2.768 192 H HA 0.698 5.254 4.556 0.000 0.000 0.371 192 H C -1.473 173.885 175.328 0.051 0.000 1.151 192 H CA -0.930 55.155 56.048 0.061 0.000 1.165 192 H CB 1.658 31.443 29.762 0.039 0.000 1.722 192 H HN 0.164 nan 8.280 nan 0.000 0.543 193 V N 3.196 123.238 119.914 0.213 0.000 2.577 193 V HA 0.402 4.522 4.120 0.000 0.000 0.303 193 V C -0.742 175.441 176.094 0.148 0.000 1.042 193 V CA -0.824 61.568 62.300 0.153 0.000 0.872 193 V CB 1.927 33.799 31.823 0.082 0.000 0.998 193 V HN 0.756 nan 8.190 nan 0.000 0.423 194 V N 4.619 124.612 119.914 0.132 0.000 2.448 194 V HA 0.589 4.709 4.120 0.000 0.000 0.295 194 V C -0.204 175.929 176.094 0.065 0.000 1.025 194 V CA -0.489 61.863 62.300 0.087 0.000 0.859 194 V CB 1.663 33.519 31.823 0.054 0.000 0.988 194 V HN 0.931 nan 8.190 nan 0.000 0.431 195 E N 2.126 122.362 120.200 0.060 0.000 2.369 195 E HA 0.785 5.135 4.350 0.000 0.000 0.270 195 E C -0.854 175.774 176.600 0.047 0.000 0.909 195 E CA -0.995 55.433 56.400 0.047 0.000 0.775 195 E CB 2.615 32.341 29.700 0.044 0.000 1.270 195 E HN 0.760 nan 8.360 nan 0.000 0.445 196 A N 2.550 125.392 122.820 0.037 0.000 2.260 196 A HA 0.653 4.973 4.320 0.000 0.000 0.314 196 A C -0.319 177.285 177.584 0.033 0.000 1.257 196 A CA -0.402 51.657 52.037 0.036 0.000 0.871 196 A CB -0.292 18.724 19.000 0.027 0.000 1.166 196 A HN 0.562 nan 8.150 nan 0.000 0.522 197 I N -0.396 120.196 120.570 0.037 0.000 3.145 197 I HA 0.670 4.840 4.170 0.000 0.000 0.313 197 I C -1.075 175.060 176.117 0.029 0.000 1.122 197 I CA -1.322 59.997 61.300 0.031 0.000 0.987 197 I CB 1.816 39.835 38.000 0.032 0.000 1.236 197 I HN 0.396 nan 8.210 nan 0.000 0.453 198 L N 2.961 124.198 121.223 0.023 0.000 2.312 198 L HA 0.665 5.005 4.340 0.000 0.000 0.281 198 L C 0.634 177.517 176.870 0.020 0.000 1.070 198 L CA -0.570 54.283 54.840 0.021 0.000 0.805 198 L CB 1.428 43.498 42.059 0.018 0.000 1.174 198 L HN 0.863 nan 8.230 nan 0.000 0.434 199 A N 3.097 125.929 122.820 0.020 0.000 2.313 199 A HA 0.344 4.664 4.320 0.000 0.000 0.261 199 A C 0.131 177.724 177.584 0.015 0.000 1.090 199 A CA -0.556 51.491 52.037 0.016 0.000 0.807 199 A CB 0.341 19.347 19.000 0.011 0.000 1.055 199 A HN 0.669 nan 8.150 nan 0.000 0.492 200 E N -0.090 120.120 120.200 0.016 0.000 2.408 200 E HA 0.271 4.621 4.350 0.000 0.000 0.259 200 E C 1.519 178.128 176.600 0.015 0.000 1.110 200 E CA 0.569 56.979 56.400 0.017 0.000 0.929 200 E CB 0.554 30.267 29.700 0.021 0.000 0.971 200 E HN 0.664 nan 8.360 nan 0.000 0.438 201 A N 2.630 125.459 122.820 0.015 0.000 1.884 201 A HA -0.274 4.046 4.320 0.000 0.000 0.219 201 A C 1.545 179.137 177.584 0.014 0.000 1.197 201 A CA 2.455 54.500 52.037 0.014 0.000 0.637 201 A CB -0.642 18.367 19.000 0.014 0.000 0.827 201 A HN 0.706 nan 8.150 nan 0.000 0.450 202 D N -0.336 120.073 120.400 0.016 0.000 2.178 202 D HA -0.147 4.493 4.640 0.000 0.000 0.202 202 D C 1.522 177.828 176.300 0.009 0.000 0.974 202 D CA 1.459 55.468 54.000 0.015 0.000 0.841 202 D CB -0.788 40.023 40.800 0.020 0.000 0.953 202 D HN 0.674 nan 8.370 nan 0.000 0.478 203 E N -0.104 120.101 120.200 0.009 0.000 2.077 203 E HA -0.107 4.243 4.350 0.000 0.000 0.193 203 E C 2.249 178.844 176.600 -0.007 0.000 0.989 203 E CA 1.202 57.600 56.400 -0.003 0.000 0.800 203 E CB -0.259 29.440 29.700 -0.001 0.000 0.746 203 E HN 0.293 nan 8.360 nan 0.000 0.452 204 C N 1.181 120.483 119.300 0.002 0.000 2.429 204 C HA -0.115 4.345 4.460 0.000 0.000 0.277 204 C C 2.409 177.403 174.990 0.007 0.000 1.262 204 C CA 0.693 59.714 59.018 0.005 0.000 1.733 204 C CB -0.595 27.152 27.740 0.011 0.000 2.010 204 C HN 0.386 nan 8.230 nan 0.000 0.483 205 K N 0.473 120.878 120.400 0.009 0.000 2.057 205 K HA -0.092 4.228 4.320 0.000 0.000 0.207 205 K C 1.893 178.502 176.600 0.015 0.000 1.049 205 K CA 1.121 57.416 56.287 0.014 0.000 0.931 205 K CB -0.307 32.202 32.500 0.014 0.000 0.714 205 K HN 0.484 nan 8.250 nan 0.000 0.440 206 L N 0.792 122.017 121.223 0.003 0.000 2.093 206 L HA -0.138 4.202 4.340 0.000 0.000 0.208 206 L C 2.079 178.937 176.870 -0.019 0.000 1.085 206 L CA 0.929 55.767 54.840 -0.004 0.000 0.755 206 L CB -0.152 41.890 42.059 -0.029 0.000 0.904 206 L HN 0.187 nan 8.230 nan 0.000 0.435 207 L N -0.764 120.441 121.223 -0.029 0.000 2.554 207 L HA -0.045 4.295 4.340 0.000 0.000 0.226 207 L C 0.475 177.348 176.870 0.005 0.000 1.137 207 L CA 0.103 54.921 54.840 -0.037 0.000 0.863 207 L CB -0.251 41.785 42.059 -0.039 0.000 0.985 207 L HN 0.344 nan 8.230 nan 0.000 0.451 208 Q N 0.983 120.797 119.800 0.023 0.000 2.439 208 Q HA -0.201 4.139 4.340 0.000 0.000 0.325 208 Q C -0.438 175.579 176.000 0.028 0.000 1.372 208 Q CA 0.602 56.425 55.803 0.034 0.000 0.909 208 Q CB -1.877 26.895 28.738 0.056 0.000 1.167 208 Q HN 0.660 nan 8.270 nan 0.000 0.418 209 I N -4.306 116.277 120.570 0.021 0.000 3.002 209 I HA 0.617 4.787 4.170 0.000 0.000 0.310 209 I C -0.070 176.059 176.117 0.019 0.000 1.087 209 I CA -1.460 59.853 61.300 0.021 0.000 1.017 209 I CB 1.896 39.909 38.000 0.021 0.000 1.226 209 I HN -0.229 nan 8.210 nan 0.000 0.443 210 D N 1.919 122.330 120.400 0.019 0.000 2.344 210 D HA 0.280 4.920 4.640 0.000 0.000 0.244 210 D C 0.953 177.262 176.300 0.016 0.000 1.134 210 D CA -0.012 53.998 54.000 0.017 0.000 0.930 210 D CB 1.962 42.772 40.800 0.016 0.000 1.175 210 D HN 0.750 nan 8.370 nan 0.000 0.437 211 A N 1.219 124.047 122.820 0.015 0.000 2.067 211 A HA -0.023 4.297 4.320 0.000 0.000 0.219 211 A C 1.796 179.389 177.584 0.015 0.000 1.158 211 A CA 1.614 53.660 52.037 0.014 0.000 0.661 211 A CB -0.397 18.610 19.000 0.013 0.000 0.801 211 A HN 0.589 nan 8.150 nan 0.000 0.452 212 G N -0.745 108.064 108.800 0.015 0.000 3.042 212 G HA2 0.195 4.155 3.960 0.000 0.000 0.212 212 G HA3 0.195 4.155 3.960 0.000 0.000 0.212 212 G C 0.380 175.290 174.900 0.018 0.000 1.166 212 G CA 0.293 45.402 45.100 0.015 0.000 0.767 212 G HN 0.606 nan 8.290 nan 0.000 0.546 213 E N 1.746 121.958 120.200 0.020 0.000 2.223 213 E HA 0.304 4.654 4.350 0.000 0.000 0.282 213 E C -2.278 174.338 176.600 0.026 0.000 1.046 213 E CA -2.038 54.376 56.400 0.023 0.000 0.857 213 E CB 1.020 30.735 29.700 0.025 0.000 1.055 213 E HN 0.009 nan 8.360 nan 0.000 0.409 214 P HA 0.048 nan 4.420 nan 0.000 0.271 214 P C -0.961 176.364 177.300 0.042 0.000 1.216 214 P CA -0.414 62.704 63.100 0.031 0.000 0.776 214 P CB 0.736 32.452 31.700 0.027 0.000 0.881 215 C N 2.785 122.115 119.300 0.050 0.000 2.614 215 C HA 0.467 4.927 4.460 0.000 0.000 0.320 215 C C 0.147 175.191 174.990 0.090 0.000 1.200 215 C CA -0.700 58.361 59.018 0.073 0.000 1.700 215 C CB 1.237 29.013 27.740 0.060 0.000 2.275 215 C HN 0.514 nan 8.230 nan 0.000 0.492 216 L N 2.944 124.251 121.223 0.140 0.000 2.265 216 L HA 0.475 4.815 4.340 0.000 0.000 0.288 216 L C -0.480 176.523 176.870 0.222 0.000 1.058 216 L CA -0.312 54.616 54.840 0.146 0.000 0.809 216 L CB 1.015 43.144 42.059 0.117 0.000 1.179 216 L HN 0.549 nan 8.230 nan 0.000 0.429 217 L N 6.366 127.675 121.223 0.144 0.000 2.307 217 L HA 0.552 4.892 4.340 0.000 0.000 0.284 217 L C -0.727 176.223 176.870 0.133 0.000 1.023 217 L CA 0.135 55.054 54.840 0.131 0.000 0.810 217 L CB 1.350 43.456 42.059 0.077 0.000 1.231 217 L HN 0.389 nan 8.230 nan 0.000 0.423 218 I N 5.557 126.218 120.570 0.151 0.000 2.382 218 I HA 0.449 4.619 4.170 0.000 0.000 0.285 218 I C -0.155 176.023 176.117 0.102 0.000 1.007 218 I CA -0.583 60.793 61.300 0.127 0.000 1.142 218 I CB 1.057 39.142 38.000 0.142 0.000 1.289 218 I HN 0.542 nan 8.210 nan 0.000 0.453 219 R N 6.459 127.017 120.500 0.096 0.000 2.297 219 R HA 0.575 4.915 4.340 0.000 0.000 0.308 219 R C -0.520 175.835 176.300 0.092 0.000 1.029 219 R CA -0.690 55.456 56.100 0.077 0.000 0.929 219 R CB 1.498 31.834 30.300 0.061 0.000 1.046 219 R HN 0.514 nan 8.270 nan 0.000 0.461 220 R N 2.706 123.248 120.500 0.070 0.000 2.621 220 R HA 0.481 4.821 4.340 0.000 0.000 0.292 220 R C -0.304 176.005 176.300 0.015 0.000 0.969 220 R CA -0.875 55.270 56.100 0.075 0.000 0.887 220 R CB 2.583 32.923 30.300 0.066 0.000 1.180 220 R HN 0.449 nan 8.270 nan 0.000 0.450 221 R N 0.698 121.190 120.500 -0.012 0.000 2.744 221 R HA 0.530 4.870 4.340 0.000 0.000 0.279 221 R C -0.931 175.239 176.300 -0.218 0.000 0.977 221 R CA -0.761 55.200 56.100 -0.232 0.000 0.906 221 R CB 2.797 32.811 30.300 -0.476 0.000 1.197 221 R HN 0.488 nan 8.270 nan 0.000 0.463 222 T N 1.018 115.365 114.554 -0.345 0.000 2.912 222 T HA 0.463 4.813 4.350 0.000 0.000 0.299 222 T C -1.148 173.423 174.700 -0.215 0.000 1.052 222 T CA -0.725 61.350 62.100 -0.042 0.000 0.996 222 T CB 1.417 70.373 68.868 0.147 0.000 1.070 222 T HN 0.294 nan 8.240 nan 0.000 0.465 223 W N 1.091 122.418 121.300 0.045 0.000 2.761 223 W HA 0.596 5.256 4.660 0.000 0.000 0.340 223 W C 0.045 176.574 176.519 0.016 0.000 1.072 223 W CA -0.784 56.573 57.345 0.021 0.000 1.215 223 W CB 2.096 31.564 29.460 0.013 0.000 1.420 223 W HN 0.525 nan 8.180 nan 0.000 0.519 224 S N 1.829 117.654 115.700 0.209 0.000 2.601 224 S HA 0.576 5.046 4.470 0.000 0.000 0.312 224 S C 0.473 175.149 174.600 0.127 0.000 1.107 224 S CA 0.722 58.997 58.200 0.125 0.000 1.129 224 S CB 0.040 63.274 63.200 0.057 0.000 0.982 224 S HN 0.925 nan 8.310 nan 0.000 0.469 225 G N 5.533 114.400 108.800 0.112 0.000 2.556 225 G HA2 -0.298 3.662 3.960 0.000 0.000 0.283 225 G HA3 -0.298 3.662 3.960 0.000 0.000 0.283 225 G C 0.538 175.503 174.900 0.109 0.000 1.177 225 G CA 0.329 45.476 45.100 0.079 0.000 0.978 225 G HN 0.716 nan 8.290 nan 0.000 0.554 226 R N 0.891 121.448 120.500 0.095 0.000 2.310 226 R HA 0.163 4.503 4.340 0.000 0.000 0.202 226 R C 1.383 177.844 176.300 0.268 0.000 0.933 226 R CA 0.469 56.639 56.100 0.116 0.000 1.054 226 R CB 0.220 30.550 30.300 0.050 0.000 0.985 226 R HN 0.609 nan 8.270 nan 0.000 0.489 227 Q N 2.430 122.367 119.800 0.228 0.000 2.279 227 Q HA 0.232 4.572 4.340 0.000 0.000 0.256 227 Q C -2.457 173.618 176.000 0.126 0.000 0.937 227 Q CA -2.281 53.626 55.803 0.173 0.000 0.933 227 Q CB 1.420 30.203 28.738 0.076 0.000 1.189 227 Q HN -0.105 nan 8.270 nan 0.000 0.417 228 P HA -0.009 nan 4.420 nan 0.000 0.276 228 P C -0.404 176.747 177.300 -0.248 0.000 1.230 228 P CA -0.064 62.793 63.100 -0.406 0.000 0.776 228 P CB 1.235 32.685 31.700 -0.415 0.000 0.888 229 V N 1.200 120.952 119.914 -0.270 0.000 3.013 229 V HA 0.176 4.296 4.120 0.000 0.000 0.238 229 V C 0.836 176.841 176.094 -0.148 0.000 1.161 229 V CA 1.254 63.465 62.300 -0.148 0.000 1.170 229 V CB 0.593 32.364 31.823 -0.087 0.000 0.917 229 V HN 0.636 nan 8.190 nan 0.000 0.478 230 T N -0.502 113.947 114.554 -0.175 0.000 2.942 230 T HA 0.718 5.068 4.350 0.000 0.000 0.327 230 T C -1.952 172.676 174.700 -0.119 0.000 1.360 230 T CA 0.215 62.250 62.100 -0.107 0.000 1.055 230 T CB 1.694 70.533 68.868 -0.047 0.000 1.261 230 T HN 0.422 nan 8.240 nan 0.000 0.485 231 A N 2.054 124.852 122.820 -0.036 0.000 2.398 231 A HA 0.963 5.283 4.320 0.000 0.000 0.301 231 A C -0.521 177.127 177.584 0.107 0.000 1.041 231 A CA -0.264 51.761 52.037 -0.021 0.000 0.711 231 A CB 1.346 20.300 19.000 -0.077 0.000 1.240 231 A HN 1.442 nan 8.150 nan 0.000 0.420 232 A N 2.157 125.028 122.820 0.085 0.000 2.454 232 A HA 0.893 5.213 4.320 0.000 0.000 0.302 232 A C -0.511 177.126 177.584 0.088 0.000 1.079 232 A CA -0.764 51.336 52.037 0.105 0.000 0.731 232 A CB 1.347 20.388 19.000 0.069 0.000 1.299 232 A HN 0.793 nan 8.150 nan 0.000 0.413 233 R N 0.859 121.411 120.500 0.087 0.000 2.439 233 R HA 0.535 4.875 4.340 0.000 0.000 0.310 233 R C -1.422 174.883 176.300 0.008 0.000 0.955 233 R CA -0.397 55.736 56.100 0.055 0.000 0.853 233 R CB 1.578 31.918 30.300 0.068 0.000 1.171 233 R HN 0.613 nan 8.270 nan 0.000 0.449 234 L N 5.391 126.606 121.223 -0.013 0.000 2.265 234 L HA 0.523 4.863 4.340 0.000 0.000 0.289 234 L C -0.336 176.399 176.870 -0.225 0.000 1.033 234 L CA -0.555 54.205 54.840 -0.135 0.000 0.814 234 L CB 0.834 42.859 42.059 -0.057 0.000 1.203 234 L HN 0.481 nan 8.230 nan 0.000 0.423 235 I N 2.671 123.040 120.570 -0.335 0.000 2.406 235 I HA 0.355 4.525 4.170 0.000 0.000 0.290 235 I C -0.663 175.227 176.117 -0.377 0.000 0.999 235 I CA -0.473 60.695 61.300 -0.219 0.000 1.124 235 I CB 1.460 39.407 38.000 -0.089 0.000 1.289 235 I HN 0.529 nan 8.210 nan 0.000 0.441 236 H N 5.364 124.430 119.070 -0.007 0.000 2.589 236 H HA 0.416 4.972 4.556 0.000 0.000 0.351 236 H C -2.590 172.750 175.328 0.021 0.000 1.074 236 H CA -2.221 53.820 56.048 -0.012 0.000 1.203 236 H CB 1.296 31.077 29.762 0.031 0.000 1.558 236 H HN 0.292 nan 8.280 nan 0.000 0.522 237 P HA -0.025 nan 4.420 nan 0.000 0.265 237 P C 1.052 178.420 177.300 0.114 0.000 1.193 237 P CA 0.439 63.593 63.100 0.091 0.000 0.765 237 P CB 0.819 32.557 31.700 0.063 0.000 0.823 238 G N 1.983 110.832 108.800 0.083 0.000 2.484 238 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 238 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 238 G C 1.238 176.170 174.900 0.053 0.000 1.130 238 G CA 0.644 45.785 45.100 0.069 0.000 0.784 238 G HN 0.558 nan 8.290 nan 0.000 0.543 239 S N -0.451 115.281 115.700 0.053 0.000 2.562 239 S HA 0.172 4.642 4.470 0.000 0.000 0.221 239 S C 1.794 176.428 174.600 0.057 0.000 0.975 239 S CA -0.078 58.148 58.200 0.044 0.000 0.918 239 S CB 0.128 63.351 63.200 0.038 0.000 0.772 239 S HN 0.416 nan 8.310 nan 0.000 0.531 240 R N -0.324 120.227 120.500 0.084 0.000 2.476 240 R HA 0.354 4.694 4.340 0.000 0.000 0.276 240 R C -0.531 175.871 176.300 0.169 0.000 0.941 240 R CA -0.036 56.128 56.100 0.107 0.000 1.088 240 R CB 0.416 30.775 30.300 0.099 0.000 1.216 240 R HN 0.517 nan 8.270 nan 0.000 0.533 241 H N 0.736 119.815 119.070 0.015 0.000 3.086 241 H HA 0.324 4.880 4.556 0.000 0.000 0.353 241 H C -1.426 173.858 175.328 -0.072 0.000 1.134 241 H CA -0.964 55.066 56.048 -0.031 0.000 1.248 241 H CB 1.098 30.828 29.762 -0.053 0.000 1.878 241 H HN 0.037 nan 8.280 nan 0.000 0.527 242 R N 4.389 124.500 120.500 -0.647 0.000 2.771 242 R HA 0.583 4.923 4.340 0.000 0.000 0.274 242 R C -1.389 174.538 176.300 -0.622 0.000 0.987 242 R CA -1.116 54.709 56.100 -0.457 0.000 0.908 242 R CB 1.857 32.024 30.300 -0.222 0.000 1.213 242 R HN 0.340 nan 8.270 nan 0.000 0.468 243 L N 1.629 122.633 121.223 -0.365 0.000 2.312 243 L HA 0.449 4.789 4.340 0.000 0.000 0.281 243 L C -0.051 176.723 176.870 -0.160 0.000 1.070 243 L CA -0.317 54.367 54.840 -0.260 0.000 0.805 243 L CB 1.297 43.255 42.059 -0.168 0.000 1.174 243 L HN 0.668 nan 8.230 nan 0.000 0.434 244 E N 1.312 121.443 120.200 -0.116 0.000 2.292 244 E HA 0.730 5.080 4.350 0.000 0.000 0.272 244 E C -0.623 175.966 176.600 -0.017 0.000 0.881 244 E CA -0.631 55.733 56.400 -0.060 0.000 0.754 244 E CB 2.748 32.411 29.700 -0.062 0.000 1.201 244 E HN 0.750 nan 8.360 nan 0.000 0.425 245 G N 1.399 110.215 108.800 0.027 0.000 2.608 245 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 245 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 245 G C -1.687 173.264 174.900 0.086 0.000 1.425 245 G CA -0.735 44.404 45.100 0.065 0.000 0.787 245 G HN 0.368 nan 8.290 nan 0.000 0.484 246 R N -0.792 119.757 120.500 0.082 0.000 2.651 246 R HA 0.737 5.077 4.340 0.000 0.000 0.278 246 R C -1.810 174.522 176.300 0.053 0.000 1.010 246 R CA -0.863 55.200 56.100 -0.061 0.000 0.896 246 R CB 1.609 31.847 30.300 -0.103 0.000 1.211 246 R HN 0.803 nan 8.270 nan 0.000 0.456 247 F N -0.357 119.589 119.950 -0.007 0.000 2.596 247 F HA 0.442 4.969 4.527 0.000 0.000 0.311 247 F C -0.296 175.503 175.800 -0.002 0.000 1.116 247 F CA -1.031 56.967 58.000 -0.003 0.000 0.957 247 F CB 1.393 40.392 39.000 -0.002 0.000 1.250 247 F HN 0.496 nan 8.300 nan 0.000 0.444 248 T N -0.429 114.218 114.554 0.155 0.000 2.788 248 T HA 0.568 4.918 4.350 0.000 0.000 0.287 248 T C -0.411 174.412 174.700 0.206 0.000 1.007 248 T CA -0.626 61.533 62.100 0.099 0.000 1.005 248 T CB 1.558 70.460 68.868 0.056 0.000 1.012 248 T HN 0.814 nan 8.240 nan 0.000 0.530 249 K N 0.000 120.480 120.400 0.133 0.000 2.780 249 K HA 0.000 4.320 4.320 0.000 0.000 0.191 249 K CA 0.000 56.372 56.287 0.141 0.000 0.838 249 K CB 0.000 32.577 32.500 0.128 0.000 1.064 249 K HN 0.000 nan 8.250 nan 0.000 0.543