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_H 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 0.000 175.371 175.328 0.071 0.000 0.993 108 H CA 0.000 56.081 56.048 0.054 0.000 1.023 108 H CB 0.000 29.790 29.762 0.047 0.000 1.292 109 R N 3.782 124.317 120.500 0.058 0.000 2.502 109 R HA 0.264 4.604 4.340 0.000 0.000 0.300 109 R C -1.520 174.893 176.300 0.187 0.000 0.984 109 R CA -0.627 55.553 56.100 0.133 0.000 0.882 109 R CB 1.167 31.503 30.300 0.060 0.000 1.180 109 R HN 0.689 nan 8.270 nan 0.000 0.444 110 H N 3.895 123.051 119.070 0.143 0.000 2.504 110 H HA 0.383 4.939 4.556 0.000 0.000 0.322 110 H C -1.106 174.305 175.328 0.138 0.000 1.055 110 H CA -0.409 55.737 56.048 0.164 0.000 1.231 110 H CB 1.355 31.237 29.762 0.199 0.000 1.417 110 H HN 0.781 nan 8.280 nan 0.000 0.472 111 T N 1.879 116.472 114.554 0.066 0.000 2.888 111 T HA 0.602 4.952 4.350 0.000 0.000 0.288 111 T C -0.110 174.617 174.700 0.045 0.000 1.063 111 T CA -0.678 61.362 62.100 -0.100 0.000 1.010 111 T CB 1.299 70.100 68.868 -0.110 0.000 1.214 111 T HN 0.832 nan 8.240 nan 0.000 0.533 112 C N -0.583 118.710 119.300 -0.012 0.000 3.285 112 C HA 0.828 5.288 4.460 0.000 0.000 0.325 112 C C -1.668 173.342 174.990 0.034 0.000 1.304 112 C CA -0.997 58.091 59.018 0.115 0.000 1.319 112 C CB 0.791 28.520 27.740 -0.018 0.000 1.640 112 C HN 1.120 nan 8.230 nan 0.000 0.477 113 K N 2.278 122.744 120.400 0.109 0.000 2.413 113 K HA 0.673 4.993 4.320 0.000 0.000 0.257 113 K C -0.423 176.175 176.600 -0.004 0.000 0.946 113 K CA -0.351 55.965 56.287 0.049 0.000 0.823 113 K CB 2.207 34.781 32.500 0.123 0.000 1.109 113 K HN 0.661 nan 8.250 nan 0.000 0.427 117 L N 5.726 126.882 121.223 -0.111 0.000 2.568 117 L HA 0.793 5.133 4.340 0.000 0.000 0.262 117 L C -0.714 176.136 176.870 -0.033 0.000 0.980 117 L CA -0.092 54.714 54.840 -0.058 0.000 0.882 117 L CB 1.336 43.368 42.059 -0.045 0.000 1.198 117 L HN 0.847 nan 8.230 nan 0.000 0.425 118 K N 2.610 123.024 120.400 0.023 0.000 2.568 118 K HA 0.624 4.944 4.320 0.000 0.000 0.273 118 K C -1.470 175.259 176.600 0.214 0.000 0.951 118 K CA -0.935 55.398 56.287 0.077 0.000 0.854 118 K CB 2.056 34.587 32.500 0.052 0.000 1.424 118 K HN 0.410 nan 8.250 nan 0.000 0.427 119 E N 1.867 122.219 120.200 0.253 0.000 2.283 119 E HA 0.372 4.723 4.350 0.000 0.000 0.271 119 E C -0.865 175.873 176.600 0.231 0.000 1.031 119 E CA -0.708 55.906 56.400 0.357 0.000 0.868 119 E CB 1.416 31.382 29.700 0.442 0.000 1.094 119 E HN 0.725 nan 8.360 nan 0.000 0.401 120 E N 0.557 120.882 120.200 0.208 0.000 2.447 120 E HA 0.549 4.899 4.350 0.000 0.000 0.279 120 E C -1.404 175.258 176.600 0.103 0.000 1.053 120 E CA -1.363 55.130 56.400 0.155 0.000 0.840 120 E CB 0.709 30.531 29.700 0.204 0.000 1.409 120 E HN 0.583 nan 8.360 nan 0.000 0.461 121 A N 0.529 123.390 122.820 0.069 0.000 2.462 121 A HA 0.499 4.819 4.320 0.000 0.000 0.243 121 A C 1.186 178.775 177.584 0.009 0.000 1.076 121 A CA 0.421 52.474 52.037 0.027 0.000 0.773 121 A CB 0.419 19.428 19.000 0.014 0.000 1.010 121 A HN 0.843 nan 8.150 nan 0.000 0.493 122 A N 2.554 125.359 122.820 -0.026 0.000 1.908 122 A HA 0.357 4.677 4.320 0.000 0.000 0.218 122 A C 1.859 179.381 177.584 -0.103 0.000 1.181 122 A CA 2.041 54.035 52.037 -0.072 0.000 0.627 122 A CB -1.336 17.613 19.000 -0.085 0.000 0.818 122 A HN 2.934 nan 8.150 nan 0.000 0.445 123 G N -2.338 106.420 108.800 -0.070 0.000 2.860 123 G HA2 -0.138 3.822 3.960 0.000 0.000 0.553 123 G HA3 -0.138 3.822 3.960 0.000 0.000 0.553 123 G C 0.671 175.516 174.900 -0.091 0.000 1.439 123 G CA 0.182 45.238 45.100 -0.074 0.000 0.879 123 G HN 0.845 nan 8.290 nan 0.000 0.545 124 S N -0.133 115.520 115.700 -0.078 0.000 2.374 124 S HA -0.133 4.337 4.470 0.000 0.000 0.227 124 S C 1.970 176.507 174.600 -0.104 0.000 1.037 124 S CA 2.199 60.353 58.200 -0.076 0.000 1.024 124 S CB -0.299 62.866 63.200 -0.059 0.000 0.861 124 S HN 0.669 nan 8.310 nan 0.000 0.456 125 E N 0.477 120.593 120.200 -0.140 0.000 2.023 125 E HA -0.140 4.210 4.350 0.000 0.000 0.196 125 E C 2.440 178.904 176.600 -0.227 0.000 1.003 125 E CA 1.063 57.353 56.400 -0.184 0.000 0.809 125 E CB -0.063 29.494 29.700 -0.239 0.000 0.755 125 E HN 0.139 nan 8.360 nan 0.000 0.449 126 R N 0.181 120.506 120.500 -0.291 0.000 2.153 126 R HA 0.047 4.387 4.340 0.000 0.000 0.218 126 R C 1.949 178.144 176.300 -0.176 0.000 1.072 126 R CA 0.985 56.907 56.100 -0.296 0.000 0.990 126 R CB -0.548 29.534 30.300 -0.364 0.000 0.889 126 R HN 0.160 nan 8.270 nan 0.000 0.452 127 A N 0.412 123.149 122.820 -0.137 0.000 1.940 127 A HA -0.158 4.162 4.320 0.000 0.000 0.219 127 A C 2.028 179.564 177.584 -0.080 0.000 1.176 127 A CA 1.364 53.345 52.037 -0.093 0.000 0.631 127 A CB -0.516 18.440 19.000 -0.073 0.000 0.814 127 A HN 0.252 nan 8.150 nan 0.000 0.446 128 L N -1.356 119.816 121.223 -0.084 0.000 2.068 128 L HA -0.049 4.291 4.340 0.000 0.000 0.204 128 L C 3.087 179.918 176.870 -0.064 0.000 1.076 128 L CA 0.824 55.628 54.840 -0.059 0.000 0.753 128 L CB -0.479 41.548 42.059 -0.054 0.000 0.910 128 L HN 0.403 nan 8.230 nan 0.000 0.439 129 A N -0.174 122.583 122.820 -0.105 0.000 1.940 129 A HA -0.133 4.187 4.320 0.000 0.000 0.219 129 A C 2.030 179.525 177.584 -0.147 0.000 1.176 129 A CA 1.505 53.466 52.037 -0.126 0.000 0.631 129 A CB -0.411 18.488 19.000 -0.168 0.000 0.814 129 A HN 0.417 nan 8.150 nan 0.000 0.446 130 L N -1.609 119.533 121.223 -0.134 0.000 2.766 130 L HA 0.173 4.513 4.340 0.000 0.000 0.242 130 L C -0.581 176.240 176.870 -0.082 0.000 1.136 130 L CA -0.255 54.502 54.840 -0.137 0.000 0.933 130 L CB -0.272 41.705 42.059 -0.135 0.000 1.241 130 L HN 0.253 nan 8.230 nan 0.000 0.522 134 E N 0.480 120.657 120.200 -0.038 0.000 2.267 134 E HA -0.141 4.209 4.350 0.000 0.000 0.197 134 E C 1.393 177.974 176.600 -0.032 0.000 0.998 134 E CA 1.523 57.898 56.400 -0.041 0.000 0.830 134 E CB 0.124 29.802 29.700 -0.037 0.000 0.751 134 E HN 0.760 nan 8.360 nan 0.000 0.491 135 G N 0.467 109.252 108.800 -0.025 0.000 2.939 135 G HA2 -0.073 3.887 3.960 0.000 0.000 0.210 135 G HA3 -0.073 3.887 3.960 0.000 0.000 0.210 135 G C 0.596 175.485 174.900 -0.018 0.000 1.160 135 G CA -0.289 44.802 45.100 -0.016 0.000 0.770 135 G HN 0.088 nan 8.290 nan 0.000 0.543 136 Q N 0.385 120.167 119.800 -0.030 0.000 2.354 136 Q HA 0.325 4.665 4.340 0.000 0.000 0.244 136 Q C -0.054 175.917 176.000 -0.047 0.000 0.969 136 Q CA -0.435 55.344 55.803 -0.040 0.000 0.885 136 Q CB 0.874 29.581 28.738 -0.051 0.000 1.241 136 Q HN 0.056 nan 8.270 nan 0.000 0.461 137 R N 1.095 121.558 120.500 -0.061 0.000 2.357 137 R HA 0.341 4.681 4.340 0.000 0.000 0.296 137 R C -0.355 175.858 176.300 -0.144 0.000 1.052 137 R CA -0.242 55.821 56.100 -0.061 0.000 0.988 137 R CB 0.543 30.814 30.300 -0.048 0.000 1.025 137 R HN 0.497 nan 8.270 nan 0.000 0.469 138 V N -0.637 119.228 119.914 -0.081 0.000 3.074 138 V HA 0.669 4.789 4.120 0.000 0.000 0.314 138 V C -0.702 175.414 176.094 0.037 0.000 1.117 138 V CA -1.087 61.143 62.300 -0.116 0.000 1.014 138 V CB 1.886 33.720 31.823 0.018 0.000 1.057 138 V HN 0.361 nan 8.190 nan 0.000 0.438 139 F N 1.140 121.141 119.950 0.083 0.000 2.422 139 F HA 0.678 5.205 4.527 0.000 0.000 0.333 139 F C 0.171 176.032 175.800 0.102 0.000 1.095 139 F CA -0.638 57.427 58.000 0.109 0.000 1.038 139 F CB 1.057 40.119 39.000 0.104 0.000 1.156 139 F HN 0.885 nan 8.300 nan 0.000 0.483 140 H N 0.685 119.865 119.070 0.182 0.000 2.782 140 H HA 0.573 5.129 4.556 0.000 0.000 0.347 140 H C -1.423 173.874 175.328 -0.052 0.000 1.038 140 H CA -0.667 55.291 56.048 -0.150 0.000 1.255 140 H CB 1.635 31.307 29.762 -0.151 0.000 1.623 140 H HN 0.659 nan 8.280 nan 0.000 0.525 141 S N 5.199 120.899 115.700 0.001 0.000 2.513 141 S HA 0.478 4.948 4.470 0.000 0.000 0.299 141 S C -1.086 173.400 174.600 -0.190 0.000 1.087 141 S CA -1.000 57.151 58.200 -0.082 0.000 1.012 141 S CB 2.303 65.528 63.200 0.042 0.000 1.044 141 S HN 0.532 nan 8.310 nan 0.000 0.485 142 L N 3.287 124.372 121.223 -0.230 0.000 2.349 142 L HA 0.707 5.047 4.340 0.000 0.000 0.278 142 L C -1.593 175.203 176.870 -0.122 0.000 0.996 142 L CA -0.703 54.046 54.840 -0.151 0.000 0.825 142 L CB 0.918 42.884 42.059 -0.155 0.000 1.243 142 L HN 0.812 nan 8.230 nan 0.000 0.412 143 I N 5.226 125.722 120.570 -0.124 0.000 2.498 143 I HA 0.365 4.535 4.170 0.000 0.000 0.290 143 I C -0.775 175.191 176.117 -0.251 0.000 1.032 143 I CA -0.967 60.215 61.300 -0.198 0.000 1.073 143 I CB 2.261 40.095 38.000 -0.276 0.000 1.251 143 I HN 0.179 nan 8.210 nan 0.000 0.426 144 V N 5.448 125.244 119.914 -0.196 0.000 2.364 144 V HA 0.256 4.376 4.120 0.000 0.000 0.272 144 V C 0.041 176.010 176.094 -0.209 0.000 1.036 144 V CA -0.558 61.614 62.300 -0.213 0.000 0.880 144 V CB 0.466 32.179 31.823 -0.184 0.000 0.991 144 V HN 0.538 nan 8.190 nan 0.000 0.460 145 H N 4.741 123.797 119.070 -0.024 0.000 2.548 145 H HA 0.496 5.052 4.556 0.000 0.000 0.331 145 H C -0.777 174.552 175.328 0.002 0.000 1.093 145 H CA -0.065 56.078 56.048 0.159 0.000 1.367 145 H CB 1.150 30.960 29.762 0.081 0.000 1.455 145 H HN 0.484 nan 8.280 nan 0.000 0.519 146 F N 0.707 120.813 119.950 0.259 0.000 2.546 146 F HA 0.202 4.729 4.527 0.000 0.000 0.320 146 F C 0.521 176.423 175.800 0.170 0.000 1.076 146 F CA -0.798 57.289 58.000 0.146 0.000 0.928 146 F CB 2.245 41.292 39.000 0.079 0.000 1.189 146 F HN 0.422 nan 8.300 nan 0.000 0.465 147 E N 2.971 123.309 120.200 0.229 0.000 2.155 147 E HA 0.216 4.566 4.350 0.000 0.000 0.264 147 E C -0.792 175.827 176.600 0.033 0.000 0.886 147 E CA -0.540 55.901 56.400 0.069 0.000 0.752 147 E CB 0.819 30.487 29.700 -0.054 0.000 1.133 147 E HN 0.765 nan 8.360 nan 0.000 0.414 148 N N 4.960 123.663 118.700 0.005 0.000 2.714 148 N HA -0.210 4.530 4.740 0.000 0.000 0.252 148 N C -0.736 174.810 175.510 0.060 0.000 1.014 148 N CA 1.497 54.550 53.050 0.006 0.000 0.735 148 N CB -0.919 37.544 38.487 -0.040 0.000 0.924 148 N HN 0.821 nan 8.380 nan 0.000 0.540 149 D N -2.682 117.786 120.400 0.113 0.000 2.946 149 D HA -0.216 4.424 4.640 0.000 0.000 0.202 149 D C 0.080 176.575 176.300 0.325 0.000 1.068 149 D CA 1.104 55.185 54.000 0.136 0.000 1.011 149 D CB -1.228 39.588 40.800 0.027 0.000 1.105 149 D HN 0.588 nan 8.370 nan 0.000 0.425 150 I N 1.026 121.771 120.570 0.291 0.000 2.378 150 I HA 0.275 4.445 4.170 0.000 0.000 0.291 150 I C -2.279 173.895 176.117 0.096 0.000 0.992 150 I CA -2.072 59.349 61.300 0.203 0.000 1.154 150 I CB 1.842 39.896 38.000 0.089 0.000 1.315 150 I HN -0.386 nan 8.210 nan 0.000 0.448 151 P HA -0.032 nan 4.420 nan 0.000 0.267 151 P C 0.600 177.775 177.300 -0.208 0.000 1.205 151 P CA 0.090 62.881 63.100 -0.515 0.000 0.765 151 P CB 0.724 32.109 31.700 -0.524 0.000 0.828 152 V N 0.369 120.180 119.914 -0.171 0.000 3.539 152 V HA 0.298 4.418 4.120 0.000 0.000 0.262 152 V C 0.273 176.342 176.094 -0.042 0.000 1.381 152 V CA 0.488 62.765 62.300 -0.039 0.000 1.060 152 V CB -0.156 31.677 31.823 0.017 0.000 0.842 152 V HN 0.460 nan 8.190 nan 0.000 0.445 153 Q N 0.097 119.830 119.800 -0.112 0.000 2.352 153 Q HA 0.575 4.915 4.340 0.000 0.000 0.270 153 Q C -2.001 173.916 176.000 -0.139 0.000 1.006 153 Q CA -0.670 55.018 55.803 -0.192 0.000 0.880 153 Q CB 2.952 31.585 28.738 -0.174 0.000 1.392 153 Q HN 0.523 nan 8.270 nan 0.000 0.401 154 I N 3.062 123.528 120.570 -0.173 0.000 2.315 154 I HA 0.248 4.418 4.170 0.000 0.000 0.291 154 I C -0.145 175.934 176.117 -0.063 0.000 1.006 154 I CA -0.236 61.002 61.300 -0.104 0.000 1.265 154 I CB 1.402 39.349 38.000 -0.088 0.000 1.387 154 I HN 0.542 nan 8.210 nan 0.000 0.475 155 E N 6.379 126.586 120.200 0.011 0.000 2.092 155 E HA 0.165 4.515 4.350 0.000 0.000 0.271 155 E C -1.309 175.299 176.600 0.014 0.000 0.919 155 E CA -0.620 55.806 56.400 0.043 0.000 0.760 155 E CB 1.093 30.897 29.700 0.174 0.000 1.106 155 E HN 0.426 nan 8.360 nan 0.000 0.408 156 D N 4.528 124.945 120.400 0.029 0.000 2.427 156 D HA 0.205 4.845 4.640 0.000 0.000 0.226 156 D C -1.007 175.289 176.300 -0.007 0.000 1.076 156 D CA -0.394 53.627 54.000 0.035 0.000 0.849 156 D CB 0.519 41.391 40.800 0.120 0.000 1.052 156 D HN 0.396 nan 8.370 nan 0.000 0.515 157 R N 3.611 124.024 120.500 -0.145 0.000 2.621 157 R HA 0.538 4.878 4.340 0.000 0.000 0.292 157 R C -1.355 174.699 176.300 -0.409 0.000 0.969 157 R CA -0.595 55.431 56.100 -0.123 0.000 0.887 157 R CB 0.827 31.127 30.300 0.000 0.000 1.180 157 R HN 0.183 nan 8.270 nan 0.000 0.450 158 F N 2.991 122.924 119.950 -0.028 0.000 2.495 158 F HA 0.553 5.080 4.527 0.000 0.000 0.327 158 F C -0.432 175.274 175.800 -0.157 0.000 1.103 158 F CA -0.886 57.067 58.000 -0.078 0.000 0.949 158 F CB 2.348 41.269 39.000 -0.132 0.000 1.142 158 F HN 0.056 nan 8.300 nan 0.000 0.457 159 V N 1.998 121.879 119.914 -0.057 0.000 2.709 159 V HA 0.303 4.423 4.120 0.000 0.000 0.308 159 V C -0.523 175.488 176.094 -0.137 0.000 1.062 159 V CA -1.198 60.991 62.300 -0.185 0.000 0.901 159 V CB 1.976 33.473 31.823 -0.544 0.000 1.003 159 V HN 0.718 nan 8.190 nan 0.000 0.425 160 N N 2.885 121.503 118.700 -0.138 0.000 2.427 160 N HA 0.109 4.849 4.740 0.000 0.000 0.269 160 N C 1.079 176.459 175.510 -0.216 0.000 1.235 160 N CA 0.621 53.573 53.050 -0.163 0.000 0.934 160 N CB 1.784 40.205 38.487 -0.109 0.000 1.121 160 N HN 0.868 nan 8.380 nan 0.000 0.480 161 A N 4.476 127.022 122.820 -0.456 0.000 2.019 161 A HA -0.179 4.141 4.320 0.000 0.000 0.219 161 A C 1.890 179.347 177.584 -0.212 0.000 1.164 161 A CA 1.093 52.698 52.037 -0.721 0.000 0.644 161 A CB -0.158 18.124 19.000 -1.197 0.000 0.805 161 A HN 0.764 nan 8.150 nan 0.000 0.449 162 Q N -0.298 119.422 119.800 -0.134 0.000 2.079 162 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 162 Q C 2.234 178.238 176.000 0.007 0.000 0.974 162 Q CA 1.623 57.401 55.803 -0.041 0.000 0.840 162 Q CB -0.959 27.754 28.738 -0.042 0.000 0.898 162 Q HN 0.501 nan 8.270 nan 0.000 0.430 163 V N 0.556 120.472 119.914 0.003 0.000 2.488 163 V HA 0.005 4.125 4.120 0.000 0.000 0.246 163 V C 1.148 177.289 176.094 0.078 0.000 1.046 163 V CA 1.377 63.692 62.300 0.025 0.000 1.053 163 V CB -0.316 31.507 31.823 -0.001 0.000 0.679 163 V HN 0.272 nan 8.190 nan 0.000 0.458 164 A N -0.166 122.745 122.820 0.151 0.000 3.105 164 A HA 0.600 4.920 4.320 0.000 0.000 0.336 164 A C -1.810 176.048 177.584 0.456 0.000 1.042 164 A CA -0.944 51.270 52.037 0.294 0.000 0.851 164 A CB 0.436 19.666 19.000 0.382 0.000 1.068 164 A HN 0.295 nan 8.150 nan 0.000 0.477 165 P HA -0.078 nan 4.420 nan 0.000 0.222 165 P C 0.161 177.705 177.300 0.408 0.000 1.147 165 P CA 1.246 64.598 63.100 0.420 0.000 0.790 165 P CB 0.305 32.144 31.700 0.231 0.000 0.780 166 D N -2.643 117.943 120.400 0.311 0.000 2.388 166 D HA 0.019 4.659 4.640 0.000 0.000 0.221 166 D C 1.283 177.636 176.300 0.088 0.000 1.133 166 D CA -0.327 53.767 54.000 0.157 0.000 0.831 166 D CB -0.653 40.238 40.800 0.153 0.000 0.962 166 D HN 0.145 nan 8.370 nan 0.000 0.502 167 Y N 1.440 121.795 120.300 0.092 0.000 2.114 167 Y HA -0.207 4.343 4.550 0.000 0.000 0.282 167 Y C 1.721 177.477 175.900 -0.239 0.000 1.165 167 Y CA 1.627 59.748 58.100 0.034 0.000 1.148 167 Y CB -0.090 38.546 38.460 0.293 0.000 0.972 167 Y HN -0.016 nan 8.280 nan 0.000 0.504 168 L N 0.036 121.017 121.223 -0.404 0.000 2.610 168 L HA -0.082 4.258 4.340 0.000 0.000 0.232 168 L C 1.707 178.349 176.870 -0.379 0.000 1.149 168 L CA 0.804 55.397 54.840 -0.412 0.000 0.872 168 L CB -0.342 41.420 42.059 -0.496 0.000 0.992 168 L HN 0.196 nan 8.230 nan 0.000 0.447 169 K N -0.646 119.528 120.400 -0.376 0.000 2.426 169 K HA 0.026 4.346 4.320 0.000 0.000 0.193 169 K C 0.418 176.749 176.600 -0.449 0.000 1.028 169 K CA 0.085 56.179 56.287 -0.322 0.000 1.047 169 K CB 0.295 32.671 32.500 -0.207 0.000 0.821 169 K HN 0.225 nan 8.250 nan 0.000 0.513 170 Q N 1.058 120.413 119.800 -0.740 0.000 2.260 170 Q HA 0.063 4.403 4.340 0.000 0.000 0.242 170 Q C -0.571 174.829 176.000 -1.000 0.000 0.932 170 Q CA -0.074 55.120 55.803 -1.015 0.000 0.891 170 Q CB 0.994 28.725 28.738 -1.680 0.000 1.222 170 Q HN -0.019 nan 8.270 nan 0.000 0.453 171 D N 1.026 120.986 120.400 -0.733 0.000 2.443 171 D HA 0.150 4.790 4.640 0.000 0.000 0.221 171 D C -0.425 175.611 176.300 -0.440 0.000 1.097 171 D CA -0.509 53.196 54.000 -0.492 0.000 0.865 171 D CB 0.030 40.664 40.800 -0.277 0.000 1.034 171 D HN 0.252 nan 8.370 nan 0.000 0.511 172 F N 1.362 121.208 119.950 -0.175 0.000 2.811 172 F HA 0.012 4.539 4.527 0.000 0.000 0.301 172 F C 2.506 178.260 175.800 -0.077 0.000 1.151 172 F CA 0.478 58.403 58.000 -0.125 0.000 1.412 172 F CB -0.333 38.587 39.000 -0.134 0.000 1.113 172 F HN 0.397 nan 8.300 nan 0.000 0.579 173 T N -3.048 111.517 114.554 0.018 0.000 3.055 173 T HA -0.029 4.321 4.350 0.000 0.000 0.265 173 T C 1.728 176.412 174.700 -0.027 0.000 1.111 173 T CA 0.908 62.994 62.100 -0.024 0.000 1.118 173 T CB -0.297 68.535 68.868 -0.060 0.000 0.909 173 T HN 0.344 nan 8.240 nan 0.000 0.501 174 L N -0.596 120.615 121.223 -0.019 0.000 2.408 174 L HA 0.389 4.729 4.340 0.000 0.000 0.215 174 L C 1.168 178.069 176.870 0.051 0.000 1.081 174 L CA 0.145 54.979 54.840 -0.009 0.000 0.840 174 L CB 0.054 42.086 42.059 -0.044 0.000 1.002 174 L HN 0.332 nan 8.230 nan 0.000 0.468 175 Q N 0.410 120.277 119.800 0.112 0.000 2.353 175 Q HA 0.242 4.582 4.340 0.000 0.000 0.275 175 Q C -0.721 175.483 176.000 0.339 0.000 1.029 175 Q CA -0.523 55.399 55.803 0.198 0.000 0.848 175 Q CB 2.245 31.085 28.738 0.171 0.000 1.390 175 Q HN 0.145 nan 8.270 nan 0.000 0.401 176 T N 0.544 115.290 114.554 0.320 0.000 2.898 176 T HA 0.275 4.625 4.350 0.000 0.000 0.301 176 T C -1.979 172.896 174.700 0.290 0.000 1.049 176 T CA -1.064 61.223 62.100 0.312 0.000 1.095 176 T CB 0.721 69.744 68.868 0.259 0.000 0.976 176 T HN 0.433 nan 8.240 nan 0.000 0.539 177 P HA -0.112 nan 4.420 nan 0.000 0.216 177 P C 1.074 178.547 177.300 0.289 0.000 1.153 177 P CA 1.050 64.073 63.100 -0.128 0.000 0.858 177 P CB -0.167 31.347 31.700 -0.311 0.000 0.789 178 Y N 0.139 120.524 120.300 0.142 0.000 2.293 178 Y HA -0.096 4.454 4.550 0.000 0.000 0.291 178 Y C 2.320 178.317 175.900 0.162 0.000 1.137 178 Y CA 1.431 59.616 58.100 0.140 0.000 1.202 178 Y CB -0.705 37.803 38.460 0.081 0.000 0.990 178 Y HN -0.137 nan 8.280 nan 0.000 0.537 179 A N -0.470 122.547 122.820 0.327 0.000 1.898 179 A HA -0.220 4.100 4.320 0.000 0.000 0.216 179 A C 2.056 179.759 177.584 0.198 0.000 1.181 179 A CA 1.605 53.791 52.037 0.248 0.000 0.620 179 A CB -1.511 17.638 19.000 0.248 0.000 0.819 179 A HN 0.695 nan 8.150 nan 0.000 0.442 180 Y N 0.641 121.039 120.300 0.163 0.000 2.070 180 Y HA -0.228 4.322 4.550 0.000 0.000 0.280 180 Y C 2.005 177.967 175.900 0.104 0.000 1.148 180 Y CA 2.006 60.201 58.100 0.158 0.000 1.125 180 Y CB -0.566 38.064 38.460 0.284 0.000 0.975 180 Y HN 0.201 nan 8.280 nan 0.000 0.492 181 L N 0.183 121.446 121.223 0.066 0.000 2.089 181 L HA -0.308 4.032 4.340 0.000 0.000 0.213 181 L C 2.685 179.403 176.870 -0.253 0.000 1.079 181 L CA 1.994 56.761 54.840 -0.122 0.000 0.758 181 L CB -0.954 41.099 42.059 -0.011 0.000 0.891 181 L HN 0.491 nan 8.230 nan 0.000 0.433 182 S N -1.035 114.498 115.700 -0.278 0.000 2.507 182 S HA -0.240 4.230 4.470 0.000 0.000 0.235 182 S C 1.795 176.318 174.600 -0.130 0.000 0.988 182 S CA 1.115 59.183 58.200 -0.220 0.000 0.944 182 S CB -0.228 62.858 63.200 -0.190 0.000 0.762 182 S HN 0.655 nan 8.310 nan 0.000 0.526 183 Q N 1.186 120.889 119.800 -0.161 0.000 2.339 183 Q HA 0.022 4.362 4.340 0.000 0.000 0.205 183 Q C 1.901 177.779 176.000 -0.203 0.000 0.925 183 Q CA 1.131 56.845 55.803 -0.148 0.000 0.898 183 Q CB -0.126 28.542 28.738 -0.117 0.000 1.013 183 Q HN 0.594 nan 8.270 nan 0.000 0.504 184 V N -2.284 117.445 119.914 -0.307 0.000 2.878 184 V HA 0.465 4.585 4.120 0.000 0.000 0.250 184 V C 0.750 176.772 176.094 -0.120 0.000 1.075 184 V CA 0.402 62.557 62.300 -0.242 0.000 1.096 184 V CB -0.067 31.564 31.823 -0.320 0.000 0.724 184 V HN 0.347 nan 8.190 nan 0.000 0.467 185 A N 0.646 123.399 122.820 -0.112 0.000 2.574 185 A HA 0.797 5.117 4.320 0.000 0.000 0.297 185 A C -3.260 174.293 177.584 -0.051 0.000 1.062 185 A CA -1.556 50.445 52.037 -0.061 0.000 0.686 185 A CB 1.253 20.227 19.000 -0.043 0.000 1.285 185 A HN 0.128 nan 8.150 nan 0.000 0.403 186 P HA 0.365 nan 4.420 nan 0.000 0.276 186 P C -0.922 176.387 177.300 0.015 0.000 1.253 186 P CA 0.241 63.340 63.100 -0.002 0.000 0.766 186 P CB 0.352 32.059 31.700 0.013 0.000 0.845 187 L N 3.803 125.034 121.223 0.014 0.000 2.260 187 L HA 0.294 4.634 4.340 0.000 0.000 0.289 187 L C 1.592 178.526 176.870 0.106 0.000 1.057 187 L CA -0.127 54.746 54.840 0.054 0.000 0.811 187 L CB 0.874 42.939 42.059 0.011 0.000 1.184 187 L HN 0.406 nan 8.230 nan 0.000 0.429 188 T N -1.618 113.016 114.554 0.135 0.000 2.971 188 T HA 0.199 4.549 4.350 0.000 0.000 0.252 188 T C 0.349 175.125 174.700 0.127 0.000 1.022 188 T CA -0.177 61.990 62.100 0.113 0.000 0.980 188 T CB 0.532 69.451 68.868 0.085 0.000 1.044 188 T HN 0.548 nan 8.240 nan 0.000 0.501 189 E N -0.634 119.692 120.200 0.209 0.000 2.354 189 E HA 0.553 4.903 4.350 0.000 0.000 0.283 189 E C -1.311 175.534 176.600 0.407 0.000 0.938 189 E CA -0.850 55.677 56.400 0.211 0.000 0.777 189 E CB 1.703 31.432 29.700 0.048 0.000 1.222 189 E HN 0.363 nan 8.360 nan 0.000 0.423 190 G N 2.051 111.052 108.800 0.336 0.000 2.605 190 G HA2 0.520 4.480 3.960 0.000 0.000 0.296 190 G HA3 0.520 4.480 3.960 0.000 0.000 0.296 190 G C -1.408 173.726 174.900 0.390 0.000 1.304 190 G CA -0.485 44.861 45.100 0.410 0.000 0.941 190 G HN 0.457 nan 8.290 nan 0.000 0.475 191 E N -0.827 119.619 120.200 0.409 0.000 2.288 191 E HA 0.594 4.944 4.350 0.000 0.000 0.268 191 E C -1.417 175.291 176.600 0.181 0.000 0.885 191 E CA -0.826 55.727 56.400 0.255 0.000 0.767 191 E CB 1.893 31.835 29.700 0.403 0.000 1.220 191 E HN 0.763 nan 8.360 nan 0.000 0.427 192 H N -0.327 118.807 119.070 0.107 0.000 2.894 192 H HA 0.631 5.187 4.556 0.000 0.000 0.367 192 H C -1.616 173.747 175.328 0.059 0.000 1.144 192 H CA -0.914 55.178 56.048 0.073 0.000 1.180 192 H CB 1.552 31.349 29.762 0.058 0.000 1.758 192 H HN 0.165 nan 8.280 nan 0.000 0.541 193 V N 3.557 123.561 119.914 0.151 0.000 2.483 193 V HA 0.431 4.551 4.120 0.000 0.000 0.297 193 V C -0.653 175.525 176.094 0.140 0.000 1.027 193 V CA -0.774 61.592 62.300 0.110 0.000 0.855 193 V CB 1.615 33.473 31.823 0.058 0.000 0.995 193 V HN 0.742 nan 8.190 nan 0.000 0.424 194 V N 4.619 124.619 119.914 0.143 0.000 2.495 194 V HA 0.630 4.750 4.120 0.000 0.000 0.298 194 V C -0.270 175.869 176.094 0.074 0.000 1.031 194 V CA -0.480 61.885 62.300 0.108 0.000 0.871 194 V CB 1.875 33.755 31.823 0.095 0.000 0.988 194 V HN 0.959 nan 8.190 nan 0.000 0.432 195 E N 1.842 122.082 120.200 0.066 0.000 2.408 195 E HA 0.798 5.148 4.350 0.000 0.000 0.275 195 E C -0.994 175.634 176.600 0.048 0.000 0.935 195 E CA -0.898 55.532 56.400 0.050 0.000 0.775 195 E CB 2.562 32.290 29.700 0.047 0.000 1.277 195 E HN 0.805 nan 8.360 nan 0.000 0.455 196 A N 2.175 125.017 122.820 0.036 0.000 2.304 196 A HA 0.798 5.118 4.320 0.000 0.000 0.323 196 A C -0.490 177.113 177.584 0.031 0.000 1.195 196 A CA -0.422 51.635 52.037 0.034 0.000 0.826 196 A CB -0.005 19.010 19.000 0.024 0.000 1.184 196 A HN 0.582 nan 8.150 nan 0.000 0.496 197 I N -0.833 119.757 120.570 0.034 0.000 3.279 197 I HA 0.652 4.822 4.170 0.000 0.000 0.315 197 I C -1.472 174.661 176.117 0.026 0.000 1.225 197 I CA -1.282 60.036 61.300 0.029 0.000 0.947 197 I CB 1.766 39.785 38.000 0.031 0.000 1.293 197 I HN 0.434 nan 8.210 nan 0.000 0.468 198 L N 2.794 124.029 121.223 0.022 0.000 2.307 198 L HA 0.704 5.044 4.340 0.000 0.000 0.282 198 L C 0.659 177.541 176.870 0.019 0.000 1.051 198 L CA -0.649 54.202 54.840 0.019 0.000 0.804 198 L CB 1.555 43.623 42.059 0.015 0.000 1.197 198 L HN 0.867 nan 8.230 nan 0.000 0.431 199 A N 3.104 125.934 122.820 0.017 0.000 2.346 199 A HA 0.282 4.602 4.320 0.000 0.000 0.252 199 A C 0.155 177.746 177.584 0.012 0.000 1.089 199 A CA -0.453 51.592 52.037 0.013 0.000 0.797 199 A CB 0.264 19.269 19.000 0.008 0.000 1.047 199 A HN 0.669 nan 8.150 nan 0.000 0.494 200 E N -0.131 120.077 120.200 0.012 0.000 2.371 200 E HA 0.324 4.674 4.350 0.000 0.000 0.257 200 E C 1.463 178.068 176.600 0.010 0.000 1.134 200 E CA 0.490 56.898 56.400 0.013 0.000 0.919 200 E CB 0.721 30.430 29.700 0.016 0.000 1.025 200 E HN 0.659 nan 8.360 nan 0.000 0.438 201 A N 2.173 124.999 122.820 0.010 0.000 1.917 201 A HA -0.230 4.090 4.320 0.000 0.000 0.219 201 A C 1.472 179.060 177.584 0.008 0.000 1.182 201 A CA 1.962 54.005 52.037 0.009 0.000 0.633 201 A CB -0.288 18.718 19.000 0.009 0.000 0.819 201 A HN 0.468 nan 8.150 nan 0.000 0.448 202 D N -0.551 119.854 120.400 0.009 0.000 2.178 202 D HA -0.077 4.563 4.640 0.000 0.000 0.202 202 D C 1.901 178.202 176.300 0.003 0.000 0.974 202 D CA 1.242 55.247 54.000 0.008 0.000 0.841 202 D CB -0.361 40.446 40.800 0.012 0.000 0.953 202 D HN 0.658 nan 8.370 nan 0.000 0.478 203 E N -0.229 119.972 120.200 0.002 0.000 2.110 203 E HA -0.122 4.228 4.350 0.000 0.000 0.193 203 E C 2.086 178.677 176.600 -0.015 0.000 0.988 203 E CA 0.644 57.039 56.400 -0.009 0.000 0.804 203 E CB 0.003 29.700 29.700 -0.005 0.000 0.745 203 E HN 0.236 nan 8.360 nan 0.000 0.458 204 C N 0.773 120.069 119.300 -0.006 0.000 2.435 204 C HA -0.065 4.395 4.460 0.000 0.000 0.279 204 C C 2.368 177.354 174.990 -0.007 0.000 1.321 204 C CA 0.482 59.497 59.018 -0.006 0.000 1.752 204 C CB -0.499 27.241 27.740 0.002 0.000 1.959 204 C HN 0.366 nan 8.230 nan 0.000 0.500 205 K N 0.563 120.961 120.400 -0.003 0.000 2.025 205 K HA -0.054 4.266 4.320 0.000 0.000 0.207 205 K C 1.888 178.487 176.600 -0.002 0.000 1.049 205 K CA 1.139 57.427 56.287 0.002 0.000 0.933 205 K CB -0.241 32.264 32.500 0.007 0.000 0.714 205 K HN 0.459 nan 8.250 nan 0.000 0.438 206 L N 0.697 121.912 121.223 -0.014 0.000 2.083 206 L HA -0.159 4.181 4.340 0.000 0.000 0.209 206 L C 2.078 178.901 176.870 -0.078 0.000 1.083 206 L CA 1.043 55.866 54.840 -0.030 0.000 0.752 206 L CB -0.203 41.831 42.059 -0.041 0.000 0.899 206 L HN 0.210 nan 8.230 nan 0.000 0.433 207 L N -0.833 120.343 121.223 -0.077 0.000 2.558 207 L HA -0.002 4.338 4.340 0.000 0.000 0.225 207 L C 0.459 177.288 176.870 -0.068 0.000 1.128 207 L CA 0.084 54.859 54.840 -0.108 0.000 0.868 207 L CB -0.114 41.898 42.059 -0.078 0.000 1.006 207 L HN 0.343 nan 8.230 nan 0.000 0.454 208 Q N 1.148 120.931 119.800 -0.029 0.000 2.452 208 Q HA -0.199 4.141 4.340 0.000 0.000 0.318 208 Q C -0.512 175.487 176.000 -0.001 0.000 1.386 208 Q CA 0.555 56.358 55.803 -0.001 0.000 0.872 208 Q CB -1.783 26.967 28.738 0.021 0.000 1.151 208 Q HN 0.617 nan 8.270 nan 0.000 0.417 209 I N -3.900 116.669 120.570 -0.003 0.000 2.785 209 I HA 0.548 4.718 4.170 0.000 0.000 0.302 209 I C 0.079 176.199 176.117 0.006 0.000 1.069 209 I CA -1.539 59.763 61.300 0.002 0.000 1.045 209 I CB 1.641 39.642 38.000 0.001 0.000 1.236 209 I HN -0.241 nan 8.210 nan 0.000 0.429 210 D N 2.702 123.107 120.400 0.008 0.000 2.443 210 D HA 0.086 4.726 4.640 0.000 0.000 0.234 210 D C 1.112 177.417 176.300 0.009 0.000 1.172 210 D CA 0.451 54.456 54.000 0.009 0.000 0.878 210 D CB 1.338 42.144 40.800 0.009 0.000 1.204 210 D HN 0.763 nan 8.370 nan 0.000 0.453 211 A N 2.032 124.857 122.820 0.008 0.000 1.972 211 A HA -0.036 4.284 4.320 0.000 0.000 0.219 211 A C 1.841 179.430 177.584 0.010 0.000 1.169 211 A CA 1.703 53.745 52.037 0.009 0.000 0.635 211 A CB -0.415 18.590 19.000 0.008 0.000 0.810 211 A HN 0.575 nan 8.150 nan 0.000 0.446 212 G N -0.493 108.313 108.800 0.010 0.000 3.314 212 G HA2 0.308 4.268 3.960 0.000 0.000 0.238 212 G HA3 0.308 4.268 3.960 0.000 0.000 0.238 212 G C 0.213 175.120 174.900 0.012 0.000 1.184 212 G CA 0.304 45.411 45.100 0.010 0.000 0.806 212 G HN 0.520 nan 8.290 nan 0.000 0.536 213 E N 2.395 122.603 120.200 0.013 0.000 2.351 213 E HA 0.195 4.545 4.350 0.000 0.000 0.266 213 E C -2.042 174.569 176.600 0.019 0.000 1.031 213 E CA -1.905 54.505 56.400 0.015 0.000 0.911 213 E CB 0.695 30.404 29.700 0.016 0.000 0.986 213 E HN 0.074 nan 8.360 nan 0.000 0.446 214 P HA 0.077 nan 4.420 nan 0.000 0.276 214 P C -0.771 176.548 177.300 0.033 0.000 1.230 214 P CA -0.402 62.711 63.100 0.023 0.000 0.776 214 P CB 0.767 32.477 31.700 0.018 0.000 0.888 215 C N 3.564 122.889 119.300 0.041 0.000 2.507 215 C HA 0.434 4.894 4.460 0.000 0.000 0.319 215 C C 0.113 175.150 174.990 0.078 0.000 1.208 215 C CA -0.504 58.551 59.018 0.062 0.000 1.619 215 C CB 1.151 28.924 27.740 0.054 0.000 2.230 215 C HN 0.498 nan 8.230 nan 0.000 0.492 216 L N 3.763 125.059 121.223 0.121 0.000 2.283 216 L HA 0.519 4.859 4.340 0.000 0.000 0.287 216 L C -0.401 176.598 176.870 0.216 0.000 1.073 216 L CA 0.033 54.954 54.840 0.135 0.000 0.822 216 L CB 0.463 42.577 42.059 0.092 0.000 1.186 216 L HN 0.602 nan 8.230 nan 0.000 0.436 217 L N 7.015 128.323 121.223 0.141 0.000 2.282 217 L HA 0.594 4.934 4.340 0.000 0.000 0.288 217 L C -0.827 176.126 176.870 0.137 0.000 1.033 217 L CA 0.123 55.041 54.840 0.129 0.000 0.807 217 L CB 0.889 42.995 42.059 0.078 0.000 1.209 217 L HN 0.494 nan 8.230 nan 0.000 0.423 218 I N 5.729 126.395 120.570 0.160 0.000 2.439 218 I HA 0.454 4.624 4.170 0.000 0.000 0.285 218 I C -0.296 175.893 176.117 0.120 0.000 1.021 218 I CA -0.608 60.782 61.300 0.150 0.000 1.091 218 I CB 1.322 39.432 38.000 0.184 0.000 1.242 218 I HN 0.527 nan 8.210 nan 0.000 0.439 219 R N 6.371 126.936 120.500 0.108 0.000 2.338 219 R HA 0.642 4.982 4.340 0.000 0.000 0.317 219 R C -0.632 175.727 176.300 0.099 0.000 0.968 219 R CA -0.763 55.389 56.100 0.087 0.000 0.849 219 R CB 1.877 32.215 30.300 0.063 0.000 1.128 219 R HN 0.526 nan 8.270 nan 0.000 0.448 220 R N 2.150 122.701 120.500 0.085 0.000 2.807 220 R HA 0.530 4.870 4.340 0.000 0.000 0.276 220 R C -0.405 175.911 176.300 0.027 0.000 0.979 220 R CA -1.037 55.117 56.100 0.089 0.000 0.928 220 R CB 2.598 32.958 30.300 0.099 0.000 1.191 220 R HN 0.392 nan 8.270 nan 0.000 0.471 221 R N 0.440 120.934 120.500 -0.010 0.000 2.686 221 R HA 0.450 4.790 4.340 0.000 0.000 0.283 221 R C -1.036 175.131 176.300 -0.221 0.000 0.978 221 R CA -0.639 55.328 56.100 -0.222 0.000 0.897 221 R CB 2.773 32.799 30.300 -0.457 0.000 1.192 221 R HN 0.512 nan 8.270 nan 0.000 0.457 222 T N 1.604 116.002 114.554 -0.261 0.000 2.876 222 T HA 0.463 4.813 4.350 0.000 0.000 0.289 222 T C -0.852 173.741 174.700 -0.179 0.000 1.014 222 T CA -0.663 61.425 62.100 -0.019 0.000 0.986 222 T CB 1.333 70.294 68.868 0.154 0.000 1.021 222 T HN 0.266 nan 8.240 nan 0.000 0.458 223 W N 1.061 122.392 121.300 0.050 0.000 2.639 223 W HA 0.556 5.216 4.660 0.000 0.000 0.347 223 W C 0.259 176.788 176.519 0.017 0.000 1.067 223 W CA -0.803 56.557 57.345 0.025 0.000 1.218 223 W CB 1.909 31.381 29.460 0.019 0.000 1.393 223 W HN 0.497 nan 8.180 nan 0.000 0.557 224 S N 1.822 117.662 115.700 0.234 0.000 2.516 224 S HA 0.537 5.007 4.470 0.000 0.000 0.268 224 S C 0.480 175.165 174.600 0.141 0.000 1.251 224 S CA 0.663 58.948 58.200 0.141 0.000 1.153 224 S CB -0.241 62.997 63.200 0.064 0.000 1.009 224 S HN 0.909 nan 8.310 nan 0.000 0.479 225 G N 5.221 114.096 108.800 0.125 0.000 2.536 225 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 225 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 225 G C 0.472 175.436 174.900 0.107 0.000 1.152 225 G CA 0.126 45.276 45.100 0.083 0.000 0.970 225 G HN 0.627 nan 8.290 nan 0.000 0.549 226 R N 1.155 121.717 120.500 0.103 0.000 2.359 226 R HA 0.178 4.518 4.340 0.000 0.000 0.231 226 R C 1.131 177.605 176.300 0.290 0.000 0.913 226 R CA 0.390 56.564 56.100 0.124 0.000 1.075 226 R CB 0.475 30.804 30.300 0.048 0.000 1.087 226 R HN 0.625 nan 8.270 nan 0.000 0.515 227 Q N 2.074 122.040 119.800 0.275 0.000 2.314 227 Q HA 0.271 4.611 4.340 0.000 0.000 0.259 227 Q C -2.528 173.565 176.000 0.155 0.000 0.951 227 Q CA -2.230 53.687 55.803 0.190 0.000 0.909 227 Q CB 1.723 30.514 28.738 0.088 0.000 1.236 227 Q HN -0.140 nan 8.270 nan 0.000 0.444 228 P HA -0.048 nan 4.420 nan 0.000 0.270 228 P C -0.164 176.986 177.300 -0.249 0.000 1.242 228 P CA 0.069 62.890 63.100 -0.465 0.000 0.768 228 P CB 1.066 32.492 31.700 -0.457 0.000 0.820 229 V N 2.069 121.845 119.914 -0.230 0.000 2.500 229 V HA 0.053 4.173 4.120 0.000 0.000 0.243 229 V C 1.171 177.179 176.094 -0.142 0.000 1.039 229 V CA 1.628 63.848 62.300 -0.133 0.000 1.053 229 V CB -0.042 31.731 31.823 -0.084 0.000 0.695 229 V HN 0.593 nan 8.190 nan 0.000 0.463 230 T N -1.025 113.428 114.554 -0.168 0.000 2.889 230 T HA 0.721 5.071 4.350 0.000 0.000 0.315 230 T C -1.744 172.892 174.700 -0.107 0.000 1.291 230 T CA 0.168 62.205 62.100 -0.105 0.000 1.028 230 T CB 1.778 70.613 68.868 -0.054 0.000 1.235 230 T HN 0.409 nan 8.240 nan 0.000 0.491 231 A N 1.670 124.480 122.820 -0.017 0.000 2.435 231 A HA 1.008 5.328 4.320 0.000 0.000 0.304 231 A C -0.666 176.993 177.584 0.126 0.000 1.064 231 A CA -0.309 51.728 52.037 0.001 0.000 0.727 231 A CB 1.569 20.537 19.000 -0.054 0.000 1.284 231 A HN 1.509 nan 8.150 nan 0.000 0.415 232 A N 1.101 123.986 122.820 0.109 0.000 2.498 232 A HA 0.866 5.186 4.320 0.000 0.000 0.298 232 A C -0.530 177.127 177.584 0.122 0.000 1.075 232 A CA -0.658 51.463 52.037 0.140 0.000 0.714 232 A CB 1.357 20.418 19.000 0.101 0.000 1.299 232 A HN 0.944 nan 8.150 nan 0.000 0.407 233 R N 1.659 122.236 120.500 0.129 0.000 2.409 233 R HA 0.635 4.975 4.340 0.000 0.000 0.313 233 R C -1.896 174.434 176.300 0.051 0.000 0.953 233 R CA -0.409 55.748 56.100 0.094 0.000 0.849 233 R CB 0.611 30.978 30.300 0.112 0.000 1.171 233 R HN 0.671 nan 8.270 nan 0.000 0.458 234 L N 6.542 127.783 121.223 0.030 0.000 2.319 234 L HA 0.550 4.890 4.340 0.000 0.000 0.281 234 L C -0.289 176.502 176.870 -0.132 0.000 1.005 234 L CA -0.743 54.053 54.840 -0.072 0.000 0.828 234 L CB 1.796 43.841 42.059 -0.024 0.000 1.227 234 L HN 0.582 nan 8.230 nan 0.000 0.415 235 I N 2.247 122.674 120.570 -0.238 0.000 2.404 235 I HA 0.471 4.641 4.170 0.000 0.000 0.293 235 I C -1.025 174.889 176.117 -0.340 0.000 0.992 235 I CA -0.275 60.934 61.300 -0.152 0.000 1.149 235 I CB 1.271 39.242 38.000 -0.049 0.000 1.315 235 I HN 0.625 nan 8.210 nan 0.000 0.446 236 H N 6.127 125.212 119.070 0.025 0.000 2.600 236 H HA 0.486 5.042 4.556 0.000 0.000 0.357 236 H C -2.573 172.773 175.328 0.030 0.000 1.106 236 H CA -2.102 53.963 56.048 0.030 0.000 1.193 236 H CB 1.388 31.207 29.762 0.095 0.000 1.594 236 H HN 0.362 nan 8.280 nan 0.000 0.526 237 P HA 0.027 nan 4.420 nan 0.000 0.268 237 P C 0.979 178.339 177.300 0.100 0.000 1.204 237 P CA 0.242 63.391 63.100 0.082 0.000 0.768 237 P CB 0.911 32.639 31.700 0.047 0.000 0.842 238 G N 1.851 110.690 108.800 0.066 0.000 2.484 238 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 238 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 238 G C 1.290 176.207 174.900 0.028 0.000 1.130 238 G CA 0.645 45.772 45.100 0.045 0.000 0.784 238 G HN 0.558 nan 8.290 nan 0.000 0.543 239 S N -0.445 115.274 115.700 0.031 0.000 2.607 239 S HA 0.158 4.628 4.470 0.000 0.000 0.224 239 S C 1.821 176.440 174.600 0.032 0.000 0.969 239 S CA 0.131 58.345 58.200 0.023 0.000 0.927 239 S CB 0.074 63.286 63.200 0.020 0.000 0.772 239 S HN 0.433 nan 8.310 nan 0.000 0.533 240 R N -0.669 119.865 120.500 0.057 0.000 2.521 240 R HA 0.326 4.666 4.340 0.000 0.000 0.289 240 R C -0.571 175.812 176.300 0.138 0.000 0.936 240 R CA -0.048 56.098 56.100 0.078 0.000 1.089 240 R CB 0.488 30.832 30.300 0.072 0.000 1.348 240 R HN 0.508 nan 8.270 nan 0.000 0.536 241 H N 0.998 120.066 119.070 -0.003 0.000 3.029 241 H HA 0.364 4.920 4.556 0.000 0.000 0.358 241 H C -1.295 173.969 175.328 -0.106 0.000 1.129 241 H CA -0.908 55.103 56.048 -0.061 0.000 1.230 241 H CB 1.078 30.782 29.762 -0.097 0.000 1.827 241 H HN 0.024 nan 8.280 nan 0.000 0.530 242 R N 4.304 124.373 120.500 -0.718 0.000 2.836 242 R HA 0.575 4.915 4.340 0.000 0.000 0.269 242 R C -1.416 174.506 176.300 -0.630 0.000 1.010 242 R CA -1.142 54.637 56.100 -0.536 0.000 0.930 242 R CB 1.750 31.896 30.300 -0.256 0.000 1.218 242 R HN 0.364 nan 8.270 nan 0.000 0.473 243 L N 1.386 122.392 121.223 -0.362 0.000 2.289 243 L HA 0.475 4.815 4.340 0.000 0.000 0.285 243 L C -0.219 176.558 176.870 -0.155 0.000 1.049 243 L CA -0.515 54.176 54.840 -0.247 0.000 0.804 243 L CB 1.341 43.301 42.059 -0.165 0.000 1.195 243 L HN 0.639 nan 8.230 nan 0.000 0.428 244 E N 1.744 121.873 120.200 -0.118 0.000 2.293 244 E HA 0.765 5.115 4.350 0.000 0.000 0.270 244 E C -0.553 176.014 176.600 -0.054 0.000 0.879 244 E CA -0.828 55.523 56.400 -0.080 0.000 0.756 244 E CB 2.744 32.386 29.700 -0.096 0.000 1.208 244 E HN 0.729 nan 8.360 nan 0.000 0.428 245 G N 1.326 110.106 108.800 -0.033 0.000 2.720 245 G HA2 0.600 4.560 3.960 0.000 0.000 0.295 245 G HA3 0.600 4.560 3.960 0.000 0.000 0.295 245 G C -1.571 173.215 174.900 -0.190 0.000 1.437 245 G CA -0.712 44.317 45.100 -0.118 0.000 0.886 245 G HN 0.354 nan 8.290 nan 0.000 0.509 246 R N 0.249 120.406 120.500 -0.571 0.000 2.604 246 R HA 0.762 5.102 4.340 0.000 0.000 0.281 246 R C -1.897 174.035 176.300 -0.612 0.000 1.020 246 R CA -0.677 55.221 56.100 -0.336 0.000 0.899 246 R CB 1.423 31.589 30.300 -0.224 0.000 1.205 246 R HN 0.404 nan 8.270 nan 0.000 0.450 247 F N 0.779 120.721 119.950 -0.013 0.000 2.650 247 F HA 0.240 4.767 4.527 0.000 0.000 0.310 247 F C 0.044 175.840 175.800 -0.007 0.000 1.112 247 F CA -0.790 57.204 58.000 -0.009 0.000 0.986 247 F CB 2.388 41.384 39.000 -0.008 0.000 1.285 247 F HN 0.494 nan 8.300 nan 0.000 0.440 248 T N -0.427 114.236 114.554 0.182 0.000 2.900 248 T HA 0.445 4.795 4.350 0.000 0.000 0.307 248 T C -0.212 174.547 174.700 0.099 0.000 1.065 248 T CA -0.710 61.453 62.100 0.106 0.000 1.105 248 T CB 1.075 69.986 68.868 0.072 0.000 0.979 248 T HN 0.541 nan 8.240 nan 0.000 0.544 249 K N 0.000 120.436 120.400 0.060 0.000 2.780 249 K HA 0.000 4.320 4.320 0.000 0.000 0.191 249 K CA 0.000 56.309 56.287 0.036 0.000 0.838 249 K CB 0.000 32.517 32.500 0.029 0.000 1.064 249 K HN 0.000 nan 8.250 nan 0.000 0.543