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_E 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 0.000 175.410 175.328 0.136 0.000 0.993 108 H CA 0.000 56.092 56.048 0.073 0.000 1.023 108 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 109 R N 2.569 123.158 120.500 0.148 0.000 2.325 109 R HA 0.163 4.503 4.340 0.000 0.000 0.323 109 R C -0.193 176.186 176.300 0.131 0.000 1.177 109 R CA -0.225 55.964 56.100 0.148 0.000 1.018 109 R CB 0.116 30.464 30.300 0.080 0.000 1.070 109 R HN 0.396 nan 8.270 nan 0.000 0.495 110 H N 2.040 121.189 119.070 0.132 0.000 2.690 110 H HA 0.145 4.701 4.556 0.000 0.000 0.314 110 H C 0.501 175.916 175.328 0.146 0.000 1.069 110 H CA 0.147 56.281 56.048 0.143 0.000 1.436 110 H CB 1.306 31.132 29.762 0.106 0.000 1.462 110 H HN 0.568 nan 8.280 nan 0.000 0.511 111 T N 0.192 114.915 114.554 0.282 0.000 2.864 111 T HA 0.552 4.902 4.350 0.000 0.000 0.299 111 T C -0.102 174.817 174.700 0.365 0.000 1.166 111 T CA -0.909 61.339 62.100 0.247 0.000 1.007 111 T CB 1.329 70.270 68.868 0.122 0.000 1.219 111 T HN 0.823 nan 8.240 nan 0.000 0.506 112 C N 0.078 119.534 119.300 0.260 0.000 3.241 112 C HA 0.920 5.380 4.460 0.000 0.000 0.312 112 C C -1.366 173.708 174.990 0.139 0.000 1.350 112 C CA -0.893 58.235 59.018 0.184 0.000 1.415 112 C CB 0.905 28.604 27.740 -0.067 0.000 1.770 112 C HN 1.317 nan 8.230 nan 0.000 0.466 113 K N 2.060 122.528 120.400 0.113 0.000 2.541 113 K HA 0.690 5.010 4.320 0.000 0.000 0.250 113 K C -0.669 175.922 176.600 -0.015 0.000 0.950 113 K CA -0.391 55.944 56.287 0.080 0.000 0.805 113 K CB 2.022 34.636 32.500 0.189 0.000 1.166 113 K HN 0.748 nan 8.250 nan 0.000 0.430 117 L N 5.704 126.865 121.223 -0.103 0.000 2.617 117 L HA 0.789 5.130 4.340 0.000 0.000 0.259 117 L C -0.723 176.143 176.870 -0.007 0.000 0.995 117 L CA -0.061 54.756 54.840 -0.038 0.000 0.899 117 L CB 1.103 43.142 42.059 -0.033 0.000 1.181 117 L HN 0.840 nan 8.230 nan 0.000 0.437 118 K N 2.151 122.589 120.400 0.062 0.000 2.555 118 K HA 0.554 4.874 4.320 0.000 0.000 0.279 118 K C -1.373 175.393 176.600 0.277 0.000 0.986 118 K CA -0.892 55.464 56.287 0.115 0.000 0.880 118 K CB 2.050 34.598 32.500 0.081 0.000 1.474 118 K HN 0.390 nan 8.250 nan 0.000 0.433 119 E N 1.111 121.493 120.200 0.303 0.000 2.313 119 E HA 0.129 4.479 4.350 0.000 0.000 0.272 119 E C -1.079 175.668 176.600 0.245 0.000 1.038 119 E CA -0.307 56.342 56.400 0.415 0.000 0.863 119 E CB 0.938 30.891 29.700 0.422 0.000 1.060 119 E HN 0.618 nan 8.360 nan 0.000 0.402 120 E N 1.437 121.756 120.200 0.199 0.000 2.437 120 E HA 0.567 4.917 4.350 0.000 0.000 0.280 120 E C -1.515 175.129 176.600 0.074 0.000 1.044 120 E CA -1.205 55.278 56.400 0.139 0.000 0.826 120 E CB 0.535 30.346 29.700 0.186 0.000 1.358 120 E HN 0.445 nan 8.360 nan 0.000 0.459 121 A N 0.525 123.372 122.820 0.045 0.000 2.445 121 A HA 0.506 4.826 4.320 0.000 0.000 0.242 121 A C 1.180 178.753 177.584 -0.019 0.000 1.075 121 A CA 0.420 52.459 52.037 0.003 0.000 0.777 121 A CB 0.434 19.433 19.000 -0.002 0.000 1.013 121 A HN 0.848 nan 8.150 nan 0.000 0.493 122 A N 2.252 125.039 122.820 -0.055 0.000 1.883 122 A HA 0.365 4.685 4.320 0.000 0.000 0.217 122 A C 1.913 179.427 177.584 -0.116 0.000 1.186 122 A CA 2.093 54.070 52.037 -0.099 0.000 0.624 122 A CB -1.379 17.558 19.000 -0.107 0.000 0.822 122 A HN 2.922 nan 8.150 nan 0.000 0.444 123 G N -1.691 107.061 108.800 -0.080 0.000 2.752 123 G HA2 -0.182 3.778 3.960 0.000 0.000 0.234 123 G HA3 -0.182 3.778 3.960 0.000 0.000 0.234 123 G C 0.920 175.763 174.900 -0.096 0.000 1.367 123 G CA 0.951 46.005 45.100 -0.077 0.000 0.879 123 G HN 1.565 nan 8.290 nan 0.000 0.563 124 S N -1.039 114.610 115.700 -0.086 0.000 2.387 124 S HA -0.023 4.447 4.470 0.000 0.000 0.226 124 S C 1.873 176.409 174.600 -0.108 0.000 1.026 124 S CA 1.849 60.001 58.200 -0.081 0.000 0.972 124 S CB -0.062 63.102 63.200 -0.059 0.000 0.814 124 S HN 0.873 nan 8.310 nan 0.000 0.477 125 E N 1.051 121.164 120.200 -0.145 0.000 2.046 125 E HA -0.031 4.319 4.350 0.000 0.000 0.190 125 E C 2.301 178.763 176.600 -0.231 0.000 0.982 125 E CA 0.500 56.792 56.400 -0.179 0.000 0.800 125 E CB 0.007 29.579 29.700 -0.214 0.000 0.756 125 E HN 0.365 nan 8.360 nan 0.000 0.449 126 R N 0.169 120.487 120.500 -0.304 0.000 2.148 126 R HA 0.005 4.345 4.340 0.000 0.000 0.227 126 R C 2.117 178.299 176.300 -0.196 0.000 1.103 126 R CA 1.075 56.984 56.100 -0.317 0.000 0.983 126 R CB -0.309 29.768 30.300 -0.373 0.000 0.874 126 R HN 0.209 nan 8.270 nan 0.000 0.451 127 A N 0.707 123.436 122.820 -0.151 0.000 1.892 127 A HA -0.183 4.137 4.320 0.000 0.000 0.218 127 A C 2.046 179.577 177.584 -0.088 0.000 1.188 127 A CA 1.363 53.338 52.037 -0.104 0.000 0.631 127 A CB -0.630 18.321 19.000 -0.082 0.000 0.822 127 A HN 0.239 nan 8.150 nan 0.000 0.447 128 L N -1.127 120.042 121.223 -0.091 0.000 2.027 128 L HA -0.176 4.164 4.340 0.000 0.000 0.206 128 L C 3.154 179.982 176.870 -0.071 0.000 1.074 128 L CA 1.139 55.938 54.840 -0.068 0.000 0.745 128 L CB -0.687 41.333 42.059 -0.065 0.000 0.898 128 L HN 0.465 nan 8.230 nan 0.000 0.433 129 A N -0.148 122.606 122.820 -0.110 0.000 1.902 129 A HA -0.121 4.199 4.320 0.000 0.000 0.217 129 A C 1.906 179.408 177.584 -0.136 0.000 1.181 129 A CA 1.450 53.414 52.037 -0.122 0.000 0.623 129 A CB -0.366 18.530 19.000 -0.173 0.000 0.818 129 A HN 0.445 nan 8.150 nan 0.000 0.443 130 L N -1.137 120.002 121.223 -0.140 0.000 3.014 130 L HA 0.207 4.547 4.340 0.000 0.000 0.263 130 L C 0.055 176.868 176.870 -0.095 0.000 1.207 130 L CA -0.214 54.535 54.840 -0.152 0.000 1.017 130 L CB -0.218 41.745 42.059 -0.161 0.000 1.360 130 L HN 0.409 nan 8.230 nan 0.000 0.560 134 E N 0.434 120.606 120.200 -0.047 0.000 2.204 134 E HA -0.110 4.240 4.350 0.000 0.000 0.195 134 E C 1.345 177.919 176.600 -0.044 0.000 0.990 134 E CA 1.459 57.829 56.400 -0.051 0.000 0.821 134 E CB 0.123 29.797 29.700 -0.044 0.000 0.750 134 E HN 0.752 nan 8.360 nan 0.000 0.477 135 G N 0.619 109.397 108.800 -0.036 0.000 3.042 135 G HA2 -0.048 3.912 3.960 0.000 0.000 0.212 135 G HA3 -0.048 3.912 3.960 0.000 0.000 0.212 135 G C 0.467 175.347 174.900 -0.035 0.000 1.166 135 G CA -0.305 44.778 45.100 -0.029 0.000 0.767 135 G HN 0.085 nan 8.290 nan 0.000 0.546 136 Q N 0.550 120.322 119.800 -0.047 0.000 2.394 136 Q HA 0.286 4.626 4.340 0.000 0.000 0.248 136 Q C -0.024 175.932 176.000 -0.074 0.000 0.992 136 Q CA -0.214 55.553 55.803 -0.060 0.000 0.888 136 Q CB 0.816 29.513 28.738 -0.069 0.000 1.257 136 Q HN 0.080 nan 8.270 nan 0.000 0.462 137 R N 0.931 121.372 120.500 -0.098 0.000 2.410 137 R HA 0.375 4.715 4.340 0.000 0.000 0.288 137 R C -0.297 175.877 176.300 -0.210 0.000 1.051 137 R CA -0.335 55.691 56.100 -0.124 0.000 1.021 137 R CB 0.471 30.694 30.300 -0.129 0.000 1.032 137 R HN 0.497 nan 8.270 nan 0.000 0.481 138 V N -0.897 118.920 119.914 -0.162 0.000 3.046 138 V HA 0.670 4.790 4.120 0.000 0.000 0.316 138 V C -0.598 175.412 176.094 -0.140 0.000 1.104 138 V CA -1.107 61.080 62.300 -0.189 0.000 1.006 138 V CB 1.729 33.550 31.823 -0.003 0.000 1.058 138 V HN 0.373 nan 8.190 nan 0.000 0.440 139 F N 0.778 120.752 119.950 0.041 0.000 2.425 139 F HA 0.656 5.183 4.527 0.000 0.000 0.331 139 F C 0.191 176.046 175.800 0.093 0.000 1.085 139 F CA -0.663 57.388 58.000 0.084 0.000 1.028 139 F CB 1.100 40.151 39.000 0.085 0.000 1.177 139 F HN 0.835 nan 8.300 nan 0.000 0.487 140 H N 0.621 119.821 119.070 0.217 0.000 2.840 140 H HA 0.548 5.104 4.556 0.000 0.000 0.340 140 H C -1.337 173.992 175.328 0.003 0.000 1.004 140 H CA -0.655 55.335 56.048 -0.097 0.000 1.288 140 H CB 1.442 31.126 29.762 -0.129 0.000 1.607 140 H HN 0.675 nan 8.280 nan 0.000 0.522 141 S N 5.411 121.135 115.700 0.040 0.000 2.503 141 S HA 0.521 4.991 4.470 0.000 0.000 0.301 141 S C -0.964 173.506 174.600 -0.217 0.000 1.087 141 S CA -0.982 57.176 58.200 -0.071 0.000 1.042 141 S CB 2.315 65.549 63.200 0.058 0.000 1.043 141 S HN 0.556 nan 8.310 nan 0.000 0.489 142 L N 3.122 124.195 121.223 -0.249 0.000 2.409 142 L HA 0.708 5.048 4.340 0.000 0.000 0.272 142 L C -1.772 175.009 176.870 -0.148 0.000 0.980 142 L CA -0.820 53.907 54.840 -0.189 0.000 0.826 142 L CB 1.179 43.107 42.059 -0.218 0.000 1.268 142 L HN 0.830 nan 8.230 nan 0.000 0.407 143 I N 4.851 125.332 120.570 -0.148 0.000 2.545 143 I HA 0.453 4.623 4.170 0.000 0.000 0.292 143 I C -0.834 175.119 176.117 -0.274 0.000 1.040 143 I CA -0.943 60.232 61.300 -0.209 0.000 1.068 143 I CB 2.368 40.218 38.000 -0.250 0.000 1.251 143 I HN 0.205 nan 8.210 nan 0.000 0.424 144 V N 4.982 124.711 119.914 -0.308 0.000 2.398 144 V HA 0.389 4.509 4.120 0.000 0.000 0.286 144 V C -0.311 175.434 176.094 -0.582 0.000 1.026 144 V CA -0.600 61.455 62.300 -0.408 0.000 0.868 144 V CB 1.271 32.868 31.823 -0.378 0.000 0.982 144 V HN 0.568 nan 8.190 nan 0.000 0.443 145 H N 4.199 123.029 119.070 -0.399 0.000 2.457 145 H HA 0.551 5.107 4.556 0.000 0.000 0.335 145 H C -1.180 173.866 175.328 -0.470 0.000 1.115 145 H CA -0.267 55.629 56.048 -0.255 0.000 1.219 145 H CB 1.757 31.447 29.762 -0.119 0.000 1.471 145 H HN 0.471 nan 8.280 nan 0.000 0.491 146 F N 0.686 120.693 119.950 0.094 0.000 2.532 146 F HA 0.303 4.830 4.527 0.000 0.000 0.321 146 F C 0.379 176.164 175.800 -0.024 0.000 1.089 146 F CA -0.755 57.263 58.000 0.029 0.000 0.926 146 F CB 1.959 40.967 39.000 0.013 0.000 1.168 146 F HN 0.369 nan 8.300 nan 0.000 0.459 147 E N 1.923 122.187 120.200 0.106 0.000 2.191 147 E HA 0.263 4.613 4.350 0.000 0.000 0.263 147 E C -0.832 175.802 176.600 0.056 0.000 0.881 147 E CA -0.810 55.570 56.400 -0.034 0.000 0.757 147 E CB 1.058 30.716 29.700 -0.070 0.000 1.147 147 E HN 0.534 nan 8.360 nan 0.000 0.414 148 N N 3.512 122.233 118.700 0.035 0.000 2.707 148 N HA -0.239 4.501 4.740 0.000 0.000 0.253 148 N C -0.786 174.754 175.510 0.050 0.000 0.998 148 N CA 1.418 54.487 53.050 0.032 0.000 0.751 148 N CB -0.858 37.634 38.487 0.009 0.000 0.920 148 N HN 0.826 nan 8.380 nan 0.000 0.539 149 D N -1.753 118.693 120.400 0.076 0.000 3.077 149 D HA -0.176 4.464 4.640 0.000 0.000 0.212 149 D C -0.320 176.107 176.300 0.210 0.000 1.125 149 D CA 1.098 55.124 54.000 0.042 0.000 0.970 149 D CB -0.889 39.886 40.800 -0.043 0.000 1.110 149 D HN 0.640 nan 8.370 nan 0.000 0.419 150 I N 0.442 121.170 120.570 0.263 0.000 2.339 150 I HA 0.311 4.481 4.170 0.000 0.000 0.290 150 I C -2.185 174.058 176.117 0.209 0.000 0.994 150 I CA -2.134 59.305 61.300 0.232 0.000 1.191 150 I CB 1.735 39.806 38.000 0.119 0.000 1.343 150 I HN -0.301 nan 8.210 nan 0.000 0.458 151 P HA -0.041 nan 4.420 nan 0.000 0.263 151 P C 0.636 177.858 177.300 -0.130 0.000 1.195 151 P CA 0.117 63.056 63.100 -0.267 0.000 0.762 151 P CB 0.618 32.168 31.700 -0.250 0.000 0.799 152 V N 0.455 120.281 119.914 -0.147 0.000 3.556 152 V HA 0.306 4.426 4.120 0.000 0.000 0.287 152 V C 0.285 176.325 176.094 -0.090 0.000 1.422 152 V CA 0.411 62.682 62.300 -0.048 0.000 1.038 152 V CB -0.287 31.541 31.823 0.008 0.000 0.850 152 V HN 0.457 nan 8.190 nan 0.000 0.437 153 Q N 0.139 119.830 119.800 -0.182 0.000 2.352 153 Q HA 0.580 4.920 4.340 0.000 0.000 0.270 153 Q C -1.999 173.868 176.000 -0.222 0.000 1.006 153 Q CA -0.650 54.975 55.803 -0.296 0.000 0.880 153 Q CB 3.029 31.573 28.738 -0.323 0.000 1.392 153 Q HN 0.496 nan 8.270 nan 0.000 0.401 154 I N 2.622 123.054 120.570 -0.231 0.000 2.353 154 I HA 0.269 4.439 4.170 0.000 0.000 0.293 154 I C -0.162 175.879 176.117 -0.127 0.000 0.992 154 I CA -0.243 60.962 61.300 -0.157 0.000 1.268 154 I CB 1.527 39.458 38.000 -0.115 0.000 1.387 154 I HN 0.532 nan 8.210 nan 0.000 0.478 155 E N 6.143 126.305 120.200 -0.063 0.000 2.092 155 E HA 0.170 4.520 4.350 0.000 0.000 0.271 155 E C -1.440 175.138 176.600 -0.037 0.000 0.919 155 E CA -0.589 55.791 56.400 -0.032 0.000 0.760 155 E CB 1.081 30.804 29.700 0.037 0.000 1.106 155 E HN 0.416 nan 8.360 nan 0.000 0.408 156 D N 4.618 125.011 120.400 -0.011 0.000 2.441 156 D HA 0.223 4.863 4.640 0.000 0.000 0.231 156 D C -1.042 175.246 176.300 -0.019 0.000 1.073 156 D CA -0.425 53.575 54.000 0.000 0.000 0.850 156 D CB 0.589 41.438 40.800 0.082 0.000 1.062 156 D HN 0.379 nan 8.370 nan 0.000 0.524 157 R N 3.489 123.915 120.500 -0.123 0.000 2.670 157 R HA 0.578 4.918 4.340 0.000 0.000 0.289 157 R C -1.292 174.842 176.300 -0.277 0.000 0.965 157 R CA -0.577 55.481 56.100 -0.070 0.000 0.899 157 R CB 0.919 31.218 30.300 -0.002 0.000 1.173 157 R HN 0.190 nan 8.270 nan 0.000 0.456 158 F N 2.749 122.688 119.950 -0.018 0.000 2.520 158 F HA 0.518 5.045 4.527 0.000 0.000 0.322 158 F C -0.519 175.192 175.800 -0.149 0.000 1.103 158 F CA -0.889 57.064 58.000 -0.078 0.000 0.926 158 F CB 2.375 41.289 39.000 -0.144 0.000 1.154 158 F HN 0.057 nan 8.300 nan 0.000 0.453 159 V N 2.240 122.128 119.914 -0.044 0.000 2.588 159 V HA 0.285 4.405 4.120 0.000 0.000 0.304 159 V C -0.330 175.664 176.094 -0.167 0.000 1.042 159 V CA -1.226 60.966 62.300 -0.179 0.000 0.877 159 V CB 1.797 33.346 31.823 -0.457 0.000 0.996 159 V HN 0.710 nan 8.190 nan 0.000 0.425 160 N N 3.027 121.633 118.700 -0.155 0.000 2.417 160 N HA 0.017 4.757 4.740 0.000 0.000 0.272 160 N C 1.125 176.490 175.510 -0.240 0.000 1.304 160 N CA 0.727 53.672 53.050 -0.176 0.000 0.906 160 N CB 1.682 40.093 38.487 -0.127 0.000 1.135 160 N HN 0.876 nan 8.380 nan 0.000 0.483 161 A N 4.360 126.920 122.820 -0.432 0.000 2.019 161 A HA -0.172 4.148 4.320 0.000 0.000 0.219 161 A C 1.939 179.367 177.584 -0.261 0.000 1.164 161 A CA 1.205 52.791 52.037 -0.752 0.000 0.644 161 A CB -0.241 17.945 19.000 -1.356 0.000 0.805 161 A HN 0.850 nan 8.150 nan 0.000 0.449 162 Q N -0.622 119.082 119.800 -0.159 0.000 2.170 162 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 162 Q C 1.999 177.997 176.000 -0.002 0.000 0.976 162 Q CA 1.505 57.278 55.803 -0.052 0.000 0.858 162 Q CB -0.215 28.493 28.738 -0.050 0.000 0.907 162 Q HN 0.537 nan 8.270 nan 0.000 0.433 163 V N -0.074 119.831 119.914 -0.015 0.000 2.488 163 V HA -0.056 4.064 4.120 0.000 0.000 0.246 163 V C 0.927 177.059 176.094 0.064 0.000 1.046 163 V CA 1.338 63.643 62.300 0.009 0.000 1.053 163 V CB 0.075 31.886 31.823 -0.021 0.000 0.679 163 V HN 0.242 nan 8.190 nan 0.000 0.458 164 A N 0.287 123.190 122.820 0.138 0.000 3.159 164 A HA 0.537 4.857 4.320 0.000 0.000 0.330 164 A C -1.441 176.421 177.584 0.463 0.000 1.032 164 A CA -0.903 51.302 52.037 0.281 0.000 0.841 164 A CB 0.364 19.575 19.000 0.352 0.000 1.093 164 A HN 0.279 nan 8.150 nan 0.000 0.478 165 P HA -0.110 nan 4.420 nan 0.000 0.221 165 P C -0.043 177.469 177.300 0.353 0.000 1.145 165 P CA 1.248 64.593 63.100 0.408 0.000 0.795 165 P CB 0.306 32.142 31.700 0.226 0.000 0.775 166 D N -2.164 118.411 120.400 0.292 0.000 2.424 166 D HA 0.023 4.663 4.640 0.000 0.000 0.220 166 D C 1.358 177.689 176.300 0.051 0.000 1.150 166 D CA -0.462 53.618 54.000 0.134 0.000 0.831 166 D CB -0.640 40.243 40.800 0.137 0.000 0.981 166 D HN 0.128 nan 8.370 nan 0.000 0.500 167 Y N 1.569 121.879 120.300 0.017 0.000 2.165 167 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 167 Y C 1.814 177.541 175.900 -0.289 0.000 1.155 167 Y CA 1.546 59.635 58.100 -0.017 0.000 1.164 167 Y CB -0.143 38.480 38.460 0.272 0.000 0.978 167 Y HN -0.038 nan 8.280 nan 0.000 0.513 168 L N 0.100 121.063 121.223 -0.434 0.000 2.549 168 L HA -0.167 4.173 4.340 0.000 0.000 0.230 168 L C 1.642 178.284 176.870 -0.380 0.000 1.162 168 L CA 1.176 55.770 54.840 -0.410 0.000 0.834 168 L CB -0.465 41.332 42.059 -0.437 0.000 0.947 168 L HN 0.177 nan 8.230 nan 0.000 0.452 169 K N -0.663 119.504 120.400 -0.388 0.000 2.374 169 K HA 0.097 4.417 4.320 0.000 0.000 0.196 169 K C 0.281 176.599 176.600 -0.470 0.000 1.023 169 K CA -0.080 56.003 56.287 -0.339 0.000 1.103 169 K CB 0.355 32.721 32.500 -0.223 0.000 0.848 169 K HN 0.233 nan 8.250 nan 0.000 0.528 170 Q N 0.887 120.227 119.800 -0.768 0.000 2.221 170 Q HA 0.107 4.447 4.340 0.000 0.000 0.242 170 Q C -0.662 174.747 176.000 -0.984 0.000 0.940 170 Q CA -0.214 54.982 55.803 -1.012 0.000 0.896 170 Q CB 1.135 28.848 28.738 -1.708 0.000 1.226 170 Q HN -0.050 nan 8.270 nan 0.000 0.463 171 D N 1.109 121.081 120.400 -0.714 0.000 2.456 171 D HA 0.163 4.803 4.640 0.000 0.000 0.219 171 D C -0.370 175.692 176.300 -0.396 0.000 1.126 171 D CA -0.393 53.325 54.000 -0.469 0.000 0.890 171 D CB -0.022 40.623 40.800 -0.258 0.000 1.025 171 D HN 0.240 nan 8.370 nan 0.000 0.511 172 F N 1.545 121.390 119.950 -0.174 0.000 2.804 172 F HA 0.067 4.594 4.527 -0.000 0.000 0.303 172 F C 2.339 178.104 175.800 -0.059 0.000 1.154 172 F CA 0.164 58.087 58.000 -0.130 0.000 1.401 172 F CB -0.066 38.833 39.000 -0.169 0.000 1.106 172 F HN 0.290 nan 8.300 nan 0.000 0.568 173 T N -0.327 114.267 114.554 0.067 0.000 3.043 173 T HA 0.111 4.461 4.350 0.000 0.000 0.263 173 T C 1.911 176.644 174.700 0.053 0.000 1.094 173 T CA 0.854 62.985 62.100 0.051 0.000 1.127 173 T CB 0.074 68.944 68.868 0.003 0.000 0.905 173 T HN 0.187 nan 8.240 nan 0.000 0.490 174 L N -0.399 120.843 121.223 0.031 0.000 2.609 174 L HA 0.407 4.747 4.340 0.000 0.000 0.230 174 L C 0.666 177.574 176.870 0.064 0.000 1.087 174 L CA 0.138 54.995 54.840 0.028 0.000 0.874 174 L CB 0.398 42.445 42.059 -0.019 0.000 1.114 174 L HN 0.146 nan 8.230 nan 0.000 0.488 175 Q N 0.826 120.695 119.800 0.115 0.000 2.320 175 Q HA 0.248 4.588 4.340 0.000 0.000 0.272 175 Q C -0.516 175.645 176.000 0.268 0.000 1.023 175 Q CA -0.506 55.400 55.803 0.171 0.000 0.855 175 Q CB 2.159 31.000 28.738 0.173 0.000 1.367 175 Q HN 0.170 nan 8.270 nan 0.000 0.406 176 T N 1.178 115.864 114.554 0.220 0.000 2.932 176 T HA 0.168 4.518 4.350 0.000 0.000 0.312 176 T C -1.901 172.900 174.700 0.168 0.000 1.071 176 T CA -0.885 61.332 62.100 0.194 0.000 1.128 176 T CB 0.491 69.459 68.868 0.166 0.000 0.984 176 T HN 0.461 nan 8.240 nan 0.000 0.549 177 P HA -0.141 nan 4.420 nan 0.000 0.216 177 P C 1.138 178.525 177.300 0.144 0.000 1.154 177 P CA 1.096 64.012 63.100 -0.307 0.000 0.865 177 P CB -0.181 31.224 31.700 -0.492 0.000 0.789 178 Y N 0.472 120.804 120.300 0.054 0.000 2.145 178 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 178 Y C 2.375 178.337 175.900 0.104 0.000 1.145 178 Y CA 1.696 59.844 58.100 0.079 0.000 1.148 178 Y CB -1.016 37.473 38.460 0.047 0.000 0.981 178 Y HN -0.127 nan 8.280 nan 0.000 0.507 179 A N -0.061 122.863 122.820 0.174 0.000 1.873 179 A HA -0.319 4.001 4.320 0.000 0.000 0.218 179 A C 2.165 179.794 177.584 0.076 0.000 1.193 179 A CA 2.096 54.198 52.037 0.108 0.000 0.629 179 A CB -1.773 17.332 19.000 0.174 0.000 0.826 179 A HN 0.741 nan 8.150 nan 0.000 0.447 180 Y N 0.500 120.853 120.300 0.089 0.000 2.097 180 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 180 Y C 2.008 177.953 175.900 0.075 0.000 1.152 180 Y CA 1.947 60.123 58.100 0.127 0.000 1.136 180 Y CB -0.482 38.160 38.460 0.304 0.000 0.975 180 Y HN 0.215 nan 8.280 nan 0.000 0.498 181 L N -0.726 120.451 121.223 -0.076 0.000 2.079 181 L HA -0.271 4.069 4.340 0.000 0.000 0.210 181 L C 2.547 179.238 176.870 -0.298 0.000 1.081 181 L CA 1.526 56.242 54.840 -0.206 0.000 0.752 181 L CB -0.880 41.141 42.059 -0.063 0.000 0.896 181 L HN 0.161 nan 8.230 nan 0.000 0.433 182 S N -0.384 115.095 115.700 -0.367 0.000 2.400 182 S HA -0.317 4.153 4.470 0.000 0.000 0.234 182 S C 1.901 176.385 174.600 -0.193 0.000 1.049 182 S CA 1.711 59.727 58.200 -0.306 0.000 1.039 182 S CB -0.274 62.760 63.200 -0.277 0.000 0.856 182 S HN 0.535 nan 8.310 nan 0.000 0.465 183 Q N -0.452 119.224 119.800 -0.206 0.000 2.354 183 Q HA 0.135 4.475 4.340 0.000 0.000 0.203 183 Q C 2.038 177.926 176.000 -0.186 0.000 0.933 183 Q CA 0.544 56.251 55.803 -0.161 0.000 0.901 183 Q CB 0.073 28.734 28.738 -0.129 0.000 1.007 183 Q HN 0.360 nan 8.270 nan 0.000 0.495 184 V N 0.131 119.874 119.914 -0.285 0.000 2.649 184 V HA 0.086 4.206 4.120 0.000 0.000 0.248 184 V C 0.630 176.651 176.094 -0.121 0.000 1.054 184 V CA 1.030 63.191 62.300 -0.231 0.000 1.073 184 V CB 0.277 31.898 31.823 -0.335 0.000 0.699 184 V HN 0.272 nan 8.190 nan 0.000 0.463 185 A N 0.308 123.057 122.820 -0.118 0.000 2.515 185 A HA 0.746 5.066 4.320 0.000 0.000 0.298 185 A C -3.025 174.521 177.584 -0.063 0.000 1.059 185 A CA -1.478 50.519 52.037 -0.067 0.000 0.698 185 A CB 1.455 20.424 19.000 -0.051 0.000 1.289 185 A HN 0.054 nan 8.150 nan 0.000 0.404 186 P HA 0.351 nan 4.420 nan 0.000 0.280 186 P C -0.959 176.345 177.300 0.007 0.000 1.300 186 P CA 0.206 63.297 63.100 -0.015 0.000 0.785 186 P CB 0.348 32.048 31.700 0.000 0.000 0.874 187 L N 3.982 125.207 121.223 0.004 0.000 2.265 187 L HA 0.317 4.657 4.340 0.000 0.000 0.288 187 L C 1.580 178.511 176.870 0.102 0.000 1.058 187 L CA -0.149 54.726 54.840 0.058 0.000 0.809 187 L CB 0.906 42.984 42.059 0.032 0.000 1.179 187 L HN 0.378 nan 8.230 nan 0.000 0.429 188 T N -1.763 112.869 114.554 0.131 0.000 2.975 188 T HA 0.209 4.559 4.350 0.000 0.000 0.257 188 T C 0.272 175.039 174.700 0.112 0.000 1.003 188 T CA -0.231 61.929 62.100 0.100 0.000 0.932 188 T CB 0.516 69.428 68.868 0.073 0.000 1.087 188 T HN 0.584 nan 8.240 nan 0.000 0.512 189 E N -0.598 119.716 120.200 0.189 0.000 2.375 189 E HA 0.558 4.908 4.350 0.000 0.000 0.280 189 E C -1.476 175.347 176.600 0.373 0.000 0.972 189 E CA -0.927 55.586 56.400 0.189 0.000 0.782 189 E CB 1.701 31.430 29.700 0.049 0.000 1.229 189 E HN 0.332 nan 8.360 nan 0.000 0.439 190 G N 1.972 110.946 108.800 0.289 0.000 2.660 190 G HA2 0.510 4.470 3.960 0.000 0.000 0.294 190 G HA3 0.510 4.470 3.960 0.000 0.000 0.294 190 G C -1.563 173.515 174.900 0.295 0.000 1.369 190 G CA -0.492 44.817 45.100 0.349 0.000 0.912 190 G HN 0.451 nan 8.290 nan 0.000 0.479 191 E N -0.625 119.772 120.200 0.328 0.000 2.317 191 E HA 0.594 4.944 4.350 0.000 0.000 0.270 191 E C -1.411 175.257 176.600 0.114 0.000 0.885 191 E CA -0.823 55.676 56.400 0.166 0.000 0.760 191 E CB 1.975 31.887 29.700 0.354 0.000 1.227 191 E HN 0.770 nan 8.360 nan 0.000 0.434 192 H N -0.226 118.895 119.070 0.086 0.000 2.851 192 H HA 0.689 5.245 4.556 0.000 0.000 0.372 192 H C -1.530 173.825 175.328 0.045 0.000 1.158 192 H CA -0.933 55.147 56.048 0.054 0.000 1.159 192 H CB 1.600 31.381 29.762 0.031 0.000 1.757 192 H HN 0.162 nan 8.280 nan 0.000 0.546 193 V N 3.060 123.109 119.914 0.226 0.000 2.525 193 V HA 0.374 4.494 4.120 0.000 0.000 0.299 193 V C -0.714 175.463 176.094 0.137 0.000 1.034 193 V CA -0.809 61.585 62.300 0.158 0.000 0.863 193 V CB 1.805 33.681 31.823 0.089 0.000 0.999 193 V HN 0.751 nan 8.190 nan 0.000 0.423 194 V N 4.700 124.684 119.914 0.117 0.000 2.398 194 V HA 0.592 4.712 4.120 0.000 0.000 0.286 194 V C -0.150 175.976 176.094 0.053 0.000 1.026 194 V CA -0.459 61.882 62.300 0.067 0.000 0.868 194 V CB 1.598 33.436 31.823 0.025 0.000 0.982 194 V HN 0.935 nan 8.190 nan 0.000 0.443 195 E N 2.243 122.473 120.200 0.050 0.000 2.367 195 E HA 0.754 5.104 4.350 0.000 0.000 0.273 195 E C -0.864 175.761 176.600 0.040 0.000 0.903 195 E CA -0.996 55.428 56.400 0.041 0.000 0.764 195 E CB 2.587 32.312 29.700 0.040 0.000 1.252 195 E HN 0.751 nan 8.360 nan 0.000 0.446 196 A N 2.810 125.649 122.820 0.032 0.000 2.252 196 A HA 0.625 4.945 4.320 0.000 0.000 0.309 196 A C -0.224 177.378 177.584 0.032 0.000 1.285 196 A CA -0.364 51.692 52.037 0.032 0.000 0.900 196 A CB -0.410 18.603 19.000 0.022 0.000 1.157 196 A HN 0.570 nan 8.150 nan 0.000 0.536 197 I N -0.379 120.213 120.570 0.037 0.000 3.239 197 I HA 0.693 4.863 4.170 0.000 0.000 0.314 197 I C -1.027 175.109 176.117 0.031 0.000 1.126 197 I CA -1.328 59.991 61.300 0.032 0.000 0.973 197 I CB 1.787 39.807 38.000 0.034 0.000 1.252 197 I HN 0.385 nan 8.210 nan 0.000 0.463 198 L N 2.760 123.998 121.223 0.026 0.000 2.307 198 L HA 0.705 5.045 4.340 0.000 0.000 0.282 198 L C 0.496 177.381 176.870 0.024 0.000 1.051 198 L CA -0.629 54.226 54.840 0.024 0.000 0.804 198 L CB 1.570 43.641 42.059 0.020 0.000 1.197 198 L HN 0.872 nan 8.230 nan 0.000 0.431 199 A N 2.869 125.703 122.820 0.024 0.000 2.287 199 A HA 0.412 4.732 4.320 0.000 0.000 0.273 199 A C -0.002 177.595 177.584 0.020 0.000 1.091 199 A CA -0.599 51.451 52.037 0.023 0.000 0.817 199 A CB 0.412 19.423 19.000 0.019 0.000 1.069 199 A HN 0.655 nan 8.150 nan 0.000 0.492 200 E N -0.027 120.186 120.200 0.022 0.000 2.408 200 E HA 0.257 4.607 4.350 0.000 0.000 0.259 200 E C 1.488 178.100 176.600 0.019 0.000 1.110 200 E CA 0.577 56.990 56.400 0.022 0.000 0.929 200 E CB 0.543 30.259 29.700 0.027 0.000 0.971 200 E HN 0.664 nan 8.360 nan 0.000 0.438 201 A N 2.859 125.691 122.820 0.019 0.000 1.892 201 A HA -0.243 4.077 4.320 0.000 0.000 0.218 201 A C 1.510 179.104 177.584 0.017 0.000 1.188 201 A CA 2.022 54.069 52.037 0.017 0.000 0.631 201 A CB -0.302 18.707 19.000 0.016 0.000 0.822 201 A HN 0.546 nan 8.150 nan 0.000 0.447 202 D N -0.668 119.743 120.400 0.019 0.000 2.183 202 D HA -0.094 4.546 4.640 0.000 0.000 0.203 202 D C 1.903 178.210 176.300 0.013 0.000 0.969 202 D CA 1.271 55.282 54.000 0.018 0.000 0.842 202 D CB -0.326 40.488 40.800 0.023 0.000 0.957 202 D HN 0.669 nan 8.370 nan 0.000 0.484 203 E N 0.381 120.589 120.200 0.013 0.000 2.038 203 E HA -0.159 4.191 4.350 0.000 0.000 0.195 203 E C 2.390 178.988 176.600 -0.003 0.000 1.000 203 E CA 1.008 57.410 56.400 0.002 0.000 0.803 203 E CB -0.133 29.572 29.700 0.007 0.000 0.750 203 E HN 0.221 nan 8.360 nan 0.000 0.448 204 C N 1.159 120.462 119.300 0.006 0.000 2.385 204 C HA -0.188 4.272 4.460 0.000 0.000 0.275 204 C C 2.470 177.465 174.990 0.009 0.000 1.207 204 C CA 0.893 59.916 59.018 0.008 0.000 1.760 204 C CB -0.759 26.989 27.740 0.013 0.000 2.051 204 C HN 0.400 nan 8.230 nan 0.000 0.467 205 K N 0.315 120.721 120.400 0.011 0.000 2.032 205 K HA -0.155 4.165 4.320 0.000 0.000 0.209 205 K C 1.936 178.546 176.600 0.015 0.000 1.048 205 K CA 1.311 57.606 56.287 0.015 0.000 0.927 205 K CB -0.361 32.148 32.500 0.015 0.000 0.712 205 K HN 0.492 nan 8.250 nan 0.000 0.441 206 L N 0.649 121.875 121.223 0.005 0.000 2.093 206 L HA -0.161 4.179 4.340 0.000 0.000 0.208 206 L C 2.082 178.939 176.870 -0.022 0.000 1.085 206 L CA 1.037 55.874 54.840 -0.004 0.000 0.755 206 L CB -0.145 41.899 42.059 -0.025 0.000 0.904 206 L HN 0.219 nan 8.230 nan 0.000 0.435 207 L N -0.980 120.225 121.223 -0.030 0.000 2.554 207 L HA -0.016 4.324 4.340 0.000 0.000 0.226 207 L C 0.471 177.341 176.870 -0.001 0.000 1.137 207 L CA 0.102 54.917 54.840 -0.042 0.000 0.863 207 L CB -0.144 41.891 42.059 -0.039 0.000 0.985 207 L HN 0.334 nan 8.230 nan 0.000 0.451 208 Q N 1.063 120.874 119.800 0.018 0.000 2.460 208 Q HA -0.193 4.147 4.340 0.000 0.000 0.311 208 Q C -0.504 175.511 176.000 0.026 0.000 1.396 208 Q CA 0.588 56.410 55.803 0.031 0.000 0.838 208 Q CB -1.742 27.026 28.738 0.051 0.000 1.140 208 Q HN 0.651 nan 8.270 nan 0.000 0.415 209 I N -4.132 116.450 120.570 0.020 0.000 2.934 209 I HA 0.603 4.773 4.170 0.000 0.000 0.306 209 I C -0.020 176.108 176.117 0.019 0.000 1.110 209 I CA -1.413 59.900 61.300 0.021 0.000 1.019 209 I CB 1.923 39.936 38.000 0.021 0.000 1.227 209 I HN -0.250 nan 8.210 nan 0.000 0.434 210 D N 2.251 122.663 120.400 0.019 0.000 2.360 210 D HA 0.255 4.895 4.640 0.000 0.000 0.242 210 D C 1.032 177.342 176.300 0.017 0.000 1.184 210 D CA 0.110 54.121 54.000 0.017 0.000 0.930 210 D CB 1.744 42.554 40.800 0.016 0.000 1.161 210 D HN 0.751 nan 8.370 nan 0.000 0.447 211 A N 0.953 123.782 122.820 0.016 0.000 2.015 211 A HA -0.006 4.314 4.320 0.000 0.000 0.219 211 A C 1.763 179.356 177.584 0.016 0.000 1.163 211 A CA 1.642 53.688 52.037 0.016 0.000 0.646 211 A CB -0.372 18.636 19.000 0.014 0.000 0.806 211 A HN 0.566 nan 8.150 nan 0.000 0.448 212 G N -0.881 107.928 108.800 0.016 0.000 3.189 212 G HA2 0.212 4.172 3.960 0.000 0.000 0.225 212 G HA3 0.212 4.172 3.960 0.000 0.000 0.225 212 G C 0.308 175.219 174.900 0.018 0.000 1.159 212 G CA 0.068 45.177 45.100 0.016 0.000 0.763 212 G HN 0.572 nan 8.290 nan 0.000 0.549 213 E N 1.708 121.921 120.200 0.020 0.000 2.217 213 E HA 0.243 4.593 4.350 0.000 0.000 0.279 213 E C -2.251 174.365 176.600 0.027 0.000 1.068 213 E CA -1.939 54.475 56.400 0.024 0.000 0.882 213 E CB 0.951 30.666 29.700 0.026 0.000 1.039 213 E HN 0.037 nan 8.360 nan 0.000 0.418 214 P HA 0.021 nan 4.420 nan 0.000 0.268 214 P C -1.006 176.319 177.300 0.041 0.000 1.205 214 P CA -0.330 62.789 63.100 0.030 0.000 0.771 214 P CB 0.697 32.412 31.700 0.025 0.000 0.858 215 C N 3.025 122.355 119.300 0.049 0.000 2.561 215 C HA 0.515 4.975 4.460 0.000 0.000 0.319 215 C C -0.263 174.778 174.990 0.083 0.000 1.198 215 C CA -0.394 58.667 59.018 0.072 0.000 1.665 215 C CB 1.206 28.984 27.740 0.064 0.000 2.258 215 C HN 0.471 nan 8.230 nan 0.000 0.493 216 L N 3.506 124.804 121.223 0.126 0.000 2.257 216 L HA 0.613 4.953 4.340 0.000 0.000 0.290 216 L C -0.475 176.520 176.870 0.208 0.000 1.044 216 L CA -0.062 54.849 54.840 0.120 0.000 0.810 216 L CB 0.773 42.868 42.059 0.060 0.000 1.193 216 L HN 0.632 nan 8.230 nan 0.000 0.425 217 L N 6.692 127.996 121.223 0.136 0.000 2.289 217 L HA 0.606 4.946 4.340 0.000 0.000 0.285 217 L C -0.888 176.057 176.870 0.126 0.000 1.049 217 L CA 0.161 55.078 54.840 0.129 0.000 0.804 217 L CB 0.963 43.070 42.059 0.079 0.000 1.195 217 L HN 0.529 nan 8.230 nan 0.000 0.428 218 I N 5.553 126.209 120.570 0.143 0.000 2.411 218 I HA 0.447 4.617 4.170 0.000 0.000 0.284 218 I C -0.172 176.001 176.117 0.094 0.000 1.012 218 I CA -0.588 60.780 61.300 0.113 0.000 1.119 218 I CB 1.099 39.170 38.000 0.118 0.000 1.261 218 I HN 0.510 nan 8.210 nan 0.000 0.448 219 R N 6.471 127.026 120.500 0.091 0.000 2.254 219 R HA 0.560 4.900 4.340 0.000 0.000 0.318 219 R C -0.516 175.838 176.300 0.090 0.000 1.031 219 R CA -0.637 55.509 56.100 0.076 0.000 0.905 219 R CB 1.350 31.688 30.300 0.064 0.000 1.050 219 R HN 0.522 nan 8.270 nan 0.000 0.456 220 R N 2.802 123.342 120.500 0.067 0.000 2.670 220 R HA 0.502 4.842 4.340 0.000 0.000 0.289 220 R C -0.277 176.029 176.300 0.010 0.000 0.965 220 R CA -0.893 55.246 56.100 0.065 0.000 0.899 220 R CB 2.575 32.905 30.300 0.049 0.000 1.173 220 R HN 0.445 nan 8.270 nan 0.000 0.456 221 R N 0.714 121.205 120.500 -0.015 0.000 2.673 221 R HA 0.465 4.805 4.340 0.000 0.000 0.281 221 R C -1.037 175.133 176.300 -0.217 0.000 0.991 221 R CA -0.725 55.243 56.100 -0.219 0.000 0.896 221 R CB 2.855 32.894 30.300 -0.435 0.000 1.201 221 R HN 0.504 nan 8.270 nan 0.000 0.457 222 T N 1.252 115.614 114.554 -0.319 0.000 2.886 222 T HA 0.480 4.830 4.350 0.000 0.000 0.292 222 T C -0.852 173.710 174.700 -0.231 0.000 1.012 222 T CA -0.720 61.348 62.100 -0.054 0.000 0.982 222 T CB 1.371 70.328 68.868 0.149 0.000 1.018 222 T HN 0.270 nan 8.240 nan 0.000 0.451 223 W N 0.898 122.224 121.300 0.044 0.000 2.639 223 W HA 0.597 5.257 4.660 -0.000 0.000 0.347 223 W C 0.216 176.744 176.519 0.016 0.000 1.067 223 W CA -0.847 56.510 57.345 0.020 0.000 1.218 223 W CB 1.949 31.415 29.460 0.011 0.000 1.393 223 W HN 0.493 nan 8.180 nan 0.000 0.557 224 S N 1.323 117.151 115.700 0.212 0.000 2.601 224 S HA 0.544 5.014 4.470 0.000 0.000 0.312 224 S C 0.498 175.175 174.600 0.129 0.000 1.107 224 S CA 0.663 58.940 58.200 0.128 0.000 1.129 224 S CB 0.012 63.247 63.200 0.058 0.000 0.982 224 S HN 0.898 nan 8.310 nan 0.000 0.469 225 G N 5.382 114.249 108.800 0.113 0.000 2.596 225 G HA2 -0.327 3.633 3.960 0.000 0.000 0.304 225 G HA3 -0.327 3.633 3.960 0.000 0.000 0.304 225 G C 0.640 175.605 174.900 0.109 0.000 1.189 225 G CA 0.639 45.786 45.100 0.077 0.000 0.986 225 G HN 0.688 nan 8.290 nan 0.000 0.548 226 R N 1.225 121.784 120.500 0.099 0.000 2.280 226 R HA 0.219 4.559 4.340 0.000 0.000 0.195 226 R C 1.434 177.894 176.300 0.267 0.000 0.935 226 R CA 0.887 57.056 56.100 0.115 0.000 1.033 226 R CB 0.220 30.552 30.300 0.053 0.000 0.964 226 R HN 0.703 nan 8.270 nan 0.000 0.489 227 Q N 1.598 121.534 119.800 0.228 0.000 2.257 227 Q HA 0.296 4.636 4.340 0.000 0.000 0.255 227 Q C -2.550 173.533 176.000 0.139 0.000 0.920 227 Q CA -2.482 53.432 55.803 0.185 0.000 0.927 227 Q CB 1.484 30.268 28.738 0.077 0.000 1.229 227 Q HN -0.222 nan 8.270 nan 0.000 0.433 228 P HA -0.066 nan 4.420 nan 0.000 0.267 228 P C -0.397 176.749 177.300 -0.255 0.000 1.205 228 P CA -0.079 62.742 63.100 -0.465 0.000 0.765 228 P CB 1.154 32.590 31.700 -0.440 0.000 0.828 229 V N 1.741 121.497 119.914 -0.263 0.000 2.788 229 V HA 0.134 4.254 4.120 0.000 0.000 0.241 229 V C 0.990 176.992 176.094 -0.154 0.000 1.083 229 V CA 1.421 63.633 62.300 -0.147 0.000 1.103 229 V CB 0.405 32.176 31.823 -0.087 0.000 0.800 229 V HN 0.622 nan 8.190 nan 0.000 0.476 230 T N -0.612 113.831 114.554 -0.185 0.000 2.942 230 T HA 0.716 5.066 4.350 0.000 0.000 0.327 230 T C -1.821 172.801 174.700 -0.130 0.000 1.360 230 T CA 0.193 62.224 62.100 -0.114 0.000 1.055 230 T CB 1.671 70.510 68.868 -0.049 0.000 1.261 230 T HN 0.401 nan 8.240 nan 0.000 0.485 231 A N 2.034 124.827 122.820 -0.046 0.000 2.393 231 A HA 0.999 5.319 4.320 0.000 0.000 0.306 231 A C -0.597 177.042 177.584 0.092 0.000 1.050 231 A CA -0.312 51.710 52.037 -0.026 0.000 0.724 231 A CB 1.488 20.455 19.000 -0.054 0.000 1.248 231 A HN 1.510 nan 8.150 nan 0.000 0.424 232 A N 1.872 124.739 122.820 0.077 0.000 2.515 232 A HA 0.831 5.151 4.320 0.000 0.000 0.298 232 A C -0.695 176.940 177.584 0.084 0.000 1.059 232 A CA -0.719 51.378 52.037 0.100 0.000 0.698 232 A CB 1.325 20.362 19.000 0.062 0.000 1.289 232 A HN 0.792 nan 8.150 nan 0.000 0.404 233 R N 0.960 121.514 120.500 0.091 0.000 2.360 233 R HA 0.541 4.881 4.340 0.000 0.000 0.318 233 R C -1.594 174.716 176.300 0.017 0.000 0.950 233 R CA -0.701 55.437 56.100 0.063 0.000 0.837 233 R CB 1.414 31.761 30.300 0.079 0.000 1.165 233 R HN 0.413 nan 8.270 nan 0.000 0.458 234 L N 5.270 126.491 121.223 -0.004 0.000 2.265 234 L HA 0.476 4.816 4.340 0.000 0.000 0.289 234 L C -0.368 176.407 176.870 -0.158 0.000 1.033 234 L CA -0.358 54.413 54.840 -0.115 0.000 0.814 234 L CB 1.129 43.157 42.059 -0.052 0.000 1.203 234 L HN 0.551 nan 8.230 nan 0.000 0.423 235 I N 3.532 123.940 120.570 -0.269 0.000 2.406 235 I HA 0.365 4.535 4.170 0.000 0.000 0.290 235 I C -0.769 175.189 176.117 -0.265 0.000 0.999 235 I CA -0.555 60.664 61.300 -0.134 0.000 1.124 235 I CB 1.317 39.284 38.000 -0.055 0.000 1.289 235 I HN 0.538 nan 8.210 nan 0.000 0.441 236 H N 5.437 124.505 119.070 -0.004 0.000 2.589 236 H HA 0.393 4.949 4.556 0.000 0.000 0.351 236 H C -2.585 172.758 175.328 0.025 0.000 1.074 236 H CA -2.238 53.807 56.048 -0.005 0.000 1.203 236 H CB 1.329 31.112 29.762 0.035 0.000 1.558 236 H HN 0.286 nan 8.280 nan 0.000 0.522 237 P HA -0.080 nan 4.420 nan 0.000 0.258 237 P C 1.135 178.505 177.300 0.117 0.000 1.172 237 P CA 0.662 63.821 63.100 0.099 0.000 0.762 237 P CB 0.699 32.442 31.700 0.073 0.000 0.764 238 G N 2.938 111.788 108.800 0.083 0.000 2.450 238 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 238 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 238 G C 1.392 176.320 174.900 0.047 0.000 1.130 238 G CA 0.953 46.089 45.100 0.061 0.000 0.760 238 G HN 0.562 nan 8.290 nan 0.000 0.557 239 S N -0.463 115.266 115.700 0.048 0.000 2.562 239 S HA 0.150 4.620 4.470 0.000 0.000 0.221 239 S C 1.843 176.475 174.600 0.052 0.000 0.975 239 S CA 0.182 58.406 58.200 0.040 0.000 0.918 239 S CB 0.064 63.285 63.200 0.035 0.000 0.772 239 S HN 0.459 nan 8.310 nan 0.000 0.531 240 R N -0.325 120.223 120.500 0.080 0.000 2.476 240 R HA 0.345 4.685 4.340 0.000 0.000 0.276 240 R C -0.537 175.860 176.300 0.163 0.000 0.941 240 R CA -0.049 56.114 56.100 0.105 0.000 1.088 240 R CB 0.383 30.743 30.300 0.101 0.000 1.216 240 R HN 0.533 nan 8.270 nan 0.000 0.533 241 H N 0.759 119.836 119.070 0.011 0.000 3.129 241 H HA 0.293 4.849 4.556 0.000 0.000 0.342 241 H C -1.379 173.895 175.328 -0.090 0.000 1.092 241 H CA -0.938 55.088 56.048 -0.038 0.000 1.310 241 H CB 1.011 30.744 29.762 -0.049 0.000 1.932 241 H HN 0.042 nan 8.280 nan 0.000 0.507 242 R N 4.390 124.506 120.500 -0.639 0.000 2.854 242 R HA 0.620 4.960 4.340 0.000 0.000 0.271 242 R C -1.267 174.655 176.300 -0.629 0.000 0.994 242 R CA -1.161 54.656 56.100 -0.471 0.000 0.945 242 R CB 1.953 32.115 30.300 -0.230 0.000 1.194 242 R HN 0.321 nan 8.270 nan 0.000 0.476 243 L N 1.341 122.348 121.223 -0.361 0.000 2.312 243 L HA 0.464 4.804 4.340 0.000 0.000 0.281 243 L C -0.101 176.677 176.870 -0.153 0.000 1.070 243 L CA -0.360 54.331 54.840 -0.249 0.000 0.805 243 L CB 1.388 43.348 42.059 -0.165 0.000 1.174 243 L HN 0.678 nan 8.230 nan 0.000 0.434 244 E N 1.194 121.328 120.200 -0.110 0.000 2.292 244 E HA 0.729 5.079 4.350 0.000 0.000 0.272 244 E C -0.749 175.843 176.600 -0.013 0.000 0.881 244 E CA -0.639 55.727 56.400 -0.057 0.000 0.754 244 E CB 2.772 32.434 29.700 -0.064 0.000 1.201 244 E HN 0.746 nan 8.360 nan 0.000 0.425 245 G N 1.538 110.358 108.800 0.033 0.000 2.601 245 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 245 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 245 G C -1.724 173.245 174.900 0.114 0.000 1.456 245 G CA -0.713 44.435 45.100 0.080 0.000 0.804 245 G HN 0.337 nan 8.290 nan 0.000 0.499 246 R N -0.322 120.238 120.500 0.100 0.000 2.621 246 R HA 0.731 5.071 4.340 0.000 0.000 0.284 246 R C -1.667 174.669 176.300 0.060 0.000 0.998 246 R CA -0.872 55.201 56.100 -0.044 0.000 0.895 246 R CB 1.497 31.744 30.300 -0.089 0.000 1.195 246 R HN 0.694 nan 8.270 nan 0.000 0.450 247 F N -0.109 119.837 119.950 -0.006 0.000 2.581 247 F HA 0.447 4.974 4.527 0.000 0.000 0.311 247 F C -0.203 175.596 175.800 -0.001 0.000 1.113 247 F CA -1.054 56.944 58.000 -0.002 0.000 0.935 247 F CB 1.398 40.398 39.000 -0.001 0.000 1.232 247 F HN 0.425 nan 8.300 nan 0.000 0.445 248 T N -0.304 114.315 114.554 0.107 0.000 2.813 248 T HA 0.489 4.839 4.350 0.000 0.000 0.297 248 T C -0.337 174.467 174.700 0.172 0.000 1.036 248 T CA -0.692 61.444 62.100 0.061 0.000 1.044 248 T CB 1.480 70.372 68.868 0.040 0.000 0.993 248 T HN 0.801 nan 8.240 nan 0.000 0.535 249 K N 0.000 120.467 120.400 0.111 0.000 2.780 249 K HA 0.000 4.320 4.320 0.000 0.000 0.191 249 K CA 0.000 56.369 56.287 0.136 0.000 0.838 249 K CB 0.000 32.568 32.500 0.113 0.000 1.064 249 K HN 0.000 nan 8.250 nan 0.000 0.543