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_B 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 56.079 56.048 0.052 0.000 1.023 108 H CB 0.000 29.789 29.762 0.044 0.000 1.292 109 R N 4.922 125.448 120.500 0.043 0.000 2.513 109 R HA 0.286 4.626 4.340 -0.000 0.000 0.301 109 R C -1.591 174.816 176.300 0.178 0.000 0.968 109 R CA -0.829 55.351 56.100 0.133 0.000 0.872 109 R CB 1.324 31.671 30.300 0.078 0.000 1.177 109 R HN 0.750 nan 8.270 nan 0.000 0.444 110 H N 3.290 122.441 119.070 0.135 0.000 2.488 110 H HA 0.360 4.916 4.556 -0.000 0.000 0.322 110 H C -0.988 174.424 175.328 0.139 0.000 1.078 110 H CA -0.231 55.913 56.048 0.159 0.000 1.260 110 H CB 1.403 31.279 29.762 0.192 0.000 1.425 110 H HN 0.877 nan 8.280 nan 0.000 0.471 111 T N 1.963 116.537 114.554 0.033 0.000 2.887 111 T HA 0.607 4.957 4.350 -0.000 0.000 0.292 111 T C -0.247 174.465 174.700 0.019 0.000 1.087 111 T CA -0.670 61.367 62.100 -0.105 0.000 1.009 111 T CB 1.263 70.073 68.868 -0.097 0.000 1.203 111 T HN 0.831 nan 8.240 nan 0.000 0.518 112 C N -0.343 118.938 119.300 -0.033 0.000 3.311 112 C HA 0.878 5.338 4.460 -0.000 0.000 0.325 112 C C -1.463 173.531 174.990 0.007 0.000 1.352 112 C CA -1.037 58.014 59.018 0.056 0.000 1.308 112 C CB 0.651 28.284 27.740 -0.178 0.000 1.619 112 C HN 1.295 nan 8.230 nan 0.000 0.469 113 K N 1.890 122.331 120.400 0.069 0.000 2.463 113 K HA 0.702 5.022 4.320 -0.000 0.000 0.255 113 K C -0.404 176.184 176.600 -0.019 0.000 0.942 113 K CA -0.374 55.931 56.287 0.031 0.000 0.814 113 K CB 1.807 34.383 32.500 0.128 0.000 1.122 113 K HN 0.724 nan 8.250 nan 0.000 0.425 117 L N 5.893 127.045 121.223 -0.118 0.000 2.620 117 L HA 0.795 5.135 4.340 -0.000 0.000 0.261 117 L C -0.762 176.091 176.870 -0.029 0.000 0.978 117 L CA -0.005 54.803 54.840 -0.054 0.000 0.897 117 L CB 1.165 43.209 42.059 -0.025 0.000 1.207 117 L HN 0.829 nan 8.230 nan 0.000 0.425 118 K N 2.464 122.878 120.400 0.023 0.000 2.587 118 K HA 0.483 4.803 4.320 -0.000 0.000 0.276 118 K C -1.534 175.200 176.600 0.222 0.000 0.956 118 K CA -0.873 55.462 56.287 0.080 0.000 0.857 118 K CB 1.942 34.477 32.500 0.058 0.000 1.431 118 K HN 0.384 nan 8.250 nan 0.000 0.420 119 E N 1.458 121.812 120.200 0.255 0.000 2.301 119 E HA 0.150 4.500 4.350 -0.000 0.000 0.275 119 E C -1.059 175.683 176.600 0.236 0.000 1.030 119 E CA -0.322 56.302 56.400 0.372 0.000 0.852 119 E CB 0.995 30.917 29.700 0.370 0.000 1.060 119 E HN 0.615 nan 8.360 nan 0.000 0.401 120 E N 1.481 121.808 120.200 0.212 0.000 2.447 120 E HA 0.569 4.919 4.350 -0.000 0.000 0.279 120 E C -1.458 175.202 176.600 0.101 0.000 1.053 120 E CA -1.225 55.268 56.400 0.154 0.000 0.840 120 E CB 0.594 30.410 29.700 0.194 0.000 1.409 120 E HN 0.442 nan 8.360 nan 0.000 0.461 121 A N 0.585 123.446 122.820 0.068 0.000 2.498 121 A HA 0.458 4.778 4.320 -0.000 0.000 0.239 121 A C 1.223 178.814 177.584 0.011 0.000 1.068 121 A CA 0.486 52.540 52.037 0.028 0.000 0.766 121 A CB 0.337 19.346 19.000 0.016 0.000 1.003 121 A HN 0.846 nan 8.150 nan 0.000 0.497 122 A N 2.602 125.408 122.820 -0.023 0.000 1.892 122 A HA 0.347 4.666 4.320 -0.000 0.000 0.218 122 A C 1.927 179.456 177.584 -0.093 0.000 1.188 122 A CA 2.155 54.154 52.037 -0.064 0.000 0.631 122 A CB -1.378 17.575 19.000 -0.078 0.000 0.822 122 A HN 2.951 nan 8.150 nan 0.000 0.447 123 G N -2.403 106.358 108.800 -0.066 0.000 2.877 123 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.279 123 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.279 123 G C 0.687 175.531 174.900 -0.093 0.000 1.431 123 G CA 0.259 45.315 45.100 -0.073 0.000 0.883 123 G HN 0.920 nan 8.290 nan 0.000 0.547 124 S N -0.278 115.372 115.700 -0.083 0.000 2.370 124 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 124 S C 1.926 176.462 174.600 -0.106 0.000 1.033 124 S CA 1.949 60.101 58.200 -0.079 0.000 1.011 124 S CB -0.237 62.926 63.200 -0.061 0.000 0.852 124 S HN 0.627 nan 8.310 nan 0.000 0.457 125 E N 0.657 120.769 120.200 -0.147 0.000 2.028 125 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 125 E C 2.367 178.831 176.600 -0.225 0.000 0.988 125 E CA 0.939 57.226 56.400 -0.189 0.000 0.799 125 E CB -0.034 29.510 29.700 -0.259 0.000 0.755 125 E HN 0.144 nan 8.360 nan 0.000 0.447 126 R N 0.220 120.548 120.500 -0.287 0.000 2.189 126 R HA 0.036 4.376 4.340 -0.000 0.000 0.218 126 R C 1.911 178.110 176.300 -0.168 0.000 1.074 126 R CA 0.944 56.872 56.100 -0.286 0.000 0.991 126 R CB -0.496 29.598 30.300 -0.344 0.000 0.883 126 R HN 0.142 nan 8.270 nan 0.000 0.457 127 A N 0.330 123.071 122.820 -0.132 0.000 1.902 127 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 127 A C 1.999 179.538 177.584 -0.074 0.000 1.181 127 A CA 1.239 53.222 52.037 -0.089 0.000 0.623 127 A CB -0.460 18.498 19.000 -0.070 0.000 0.818 127 A HN 0.241 nan 8.150 nan 0.000 0.443 128 L N -1.186 119.991 121.223 -0.078 0.000 2.131 128 L HA -0.049 4.290 4.340 -0.000 0.000 0.206 128 L C 3.066 179.901 176.870 -0.058 0.000 1.087 128 L CA 0.788 55.595 54.840 -0.054 0.000 0.767 128 L CB -0.484 41.545 42.059 -0.051 0.000 0.917 128 L HN 0.407 nan 8.230 nan 0.000 0.441 129 A N 0.061 122.821 122.820 -0.099 0.000 1.902 129 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 129 A C 2.007 179.511 177.584 -0.134 0.000 1.181 129 A CA 1.485 53.451 52.037 -0.117 0.000 0.623 129 A CB -0.424 18.477 19.000 -0.163 0.000 0.818 129 A HN 0.411 nan 8.150 nan 0.000 0.443 130 L N -1.407 119.741 121.223 -0.125 0.000 2.766 130 L HA 0.190 4.530 4.340 -0.000 0.000 0.242 130 L C -0.607 176.219 176.870 -0.074 0.000 1.136 130 L CA -0.325 54.438 54.840 -0.127 0.000 0.933 130 L CB -0.273 41.710 42.059 -0.127 0.000 1.241 130 L HN 0.240 nan 8.230 nan 0.000 0.522 134 E N 0.611 120.789 120.200 -0.037 0.000 2.209 134 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 134 E C 1.421 178.001 176.600 -0.032 0.000 0.993 134 E CA 1.576 57.952 56.400 -0.041 0.000 0.819 134 E CB 0.122 29.800 29.700 -0.037 0.000 0.745 134 E HN 0.761 nan 8.360 nan 0.000 0.477 135 G N 0.477 109.262 108.800 -0.024 0.000 3.042 135 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.212 135 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.212 135 G C 0.577 175.466 174.900 -0.018 0.000 1.166 135 G CA -0.329 44.762 45.100 -0.016 0.000 0.767 135 G HN 0.084 nan 8.290 nan 0.000 0.546 136 Q N 0.496 120.278 119.800 -0.030 0.000 2.354 136 Q HA 0.321 4.660 4.340 -0.000 0.000 0.244 136 Q C -0.057 175.915 176.000 -0.048 0.000 0.969 136 Q CA -0.535 55.245 55.803 -0.040 0.000 0.885 136 Q CB 0.702 29.409 28.738 -0.052 0.000 1.241 136 Q HN 0.074 nan 8.270 nan 0.000 0.461 137 R N 1.416 121.878 120.500 -0.063 0.000 2.390 137 R HA 0.345 4.685 4.340 -0.000 0.000 0.291 137 R C -0.496 175.699 176.300 -0.174 0.000 1.070 137 R CA -0.375 55.680 56.100 -0.075 0.000 1.014 137 R CB -0.028 30.240 30.300 -0.053 0.000 1.007 137 R HN 0.488 nan 8.270 nan 0.000 0.466 138 V N -0.940 118.899 119.914 -0.124 0.000 3.001 138 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 138 V C -0.762 175.307 176.094 -0.042 0.000 1.099 138 V CA -1.158 61.042 62.300 -0.167 0.000 0.989 138 V CB 1.925 33.747 31.823 -0.001 0.000 1.040 138 V HN 0.386 nan 8.190 nan 0.000 0.434 139 F N 1.325 121.308 119.950 0.055 0.000 2.425 139 F HA 0.663 5.190 4.527 -0.000 0.000 0.331 139 F C 0.235 176.076 175.800 0.068 0.000 1.085 139 F CA -0.629 57.421 58.000 0.083 0.000 1.028 139 F CB 0.993 40.048 39.000 0.092 0.000 1.177 139 F HN 0.869 nan 8.300 nan 0.000 0.487 140 H N 0.795 119.970 119.070 0.174 0.000 2.840 140 H HA 0.547 5.103 4.556 -0.000 0.000 0.340 140 H C -1.370 173.917 175.328 -0.068 0.000 1.004 140 H CA -0.629 55.333 56.048 -0.144 0.000 1.288 140 H CB 1.462 31.152 29.762 -0.120 0.000 1.607 140 H HN 0.683 nan 8.280 nan 0.000 0.522 141 S N 5.308 120.979 115.700 -0.048 0.000 2.513 141 S HA 0.492 4.962 4.470 -0.000 0.000 0.299 141 S C -0.996 173.463 174.600 -0.234 0.000 1.087 141 S CA -1.003 57.114 58.200 -0.138 0.000 1.012 141 S CB 2.334 65.523 63.200 -0.018 0.000 1.044 141 S HN 0.555 nan 8.310 nan 0.000 0.485 142 L N 3.318 124.389 121.223 -0.253 0.000 2.372 142 L HA 0.682 5.022 4.340 -0.000 0.000 0.274 142 L C -1.655 175.144 176.870 -0.119 0.000 0.988 142 L CA -0.731 54.019 54.840 -0.151 0.000 0.833 142 L CB 0.881 42.857 42.059 -0.139 0.000 1.236 142 L HN 0.800 nan 8.230 nan 0.000 0.410 143 I N 4.825 125.330 120.570 -0.107 0.000 2.608 143 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 143 I C -0.778 175.230 176.117 -0.182 0.000 1.049 143 I CA -1.020 60.181 61.300 -0.166 0.000 1.063 143 I CB 2.369 40.205 38.000 -0.273 0.000 1.248 143 I HN 0.178 nan 8.210 nan 0.000 0.424 144 V N 4.626 124.442 119.914 -0.163 0.000 2.398 144 V HA 0.314 4.434 4.120 -0.000 0.000 0.286 144 V C -0.607 175.375 176.094 -0.186 0.000 1.026 144 V CA -0.591 61.610 62.300 -0.164 0.000 0.868 144 V CB 1.152 32.885 31.823 -0.149 0.000 0.982 144 V HN 0.591 nan 8.190 nan 0.000 0.443 145 H N 4.112 123.141 119.070 -0.068 0.000 2.458 145 H HA 0.634 5.190 4.556 -0.000 0.000 0.330 145 H C -0.907 174.376 175.328 -0.075 0.000 1.111 145 H CA -0.092 56.029 56.048 0.121 0.000 1.245 145 H CB 1.167 31.018 29.762 0.148 0.000 1.456 145 H HN 0.530 nan 8.280 nan 0.000 0.488 146 F N 0.691 120.791 119.950 0.251 0.000 2.522 146 F HA 0.273 4.800 4.527 -0.000 0.000 0.324 146 F C 0.210 176.111 175.800 0.167 0.000 1.077 146 F CA -0.773 57.312 58.000 0.142 0.000 0.944 146 F CB 1.781 40.822 39.000 0.069 0.000 1.175 146 F HN 0.477 nan 8.300 nan 0.000 0.468 147 E N 2.811 123.142 120.200 0.217 0.000 2.185 147 E HA 0.228 4.578 4.350 -0.000 0.000 0.261 147 E C -0.811 175.811 176.600 0.037 0.000 0.879 147 E CA -0.587 55.856 56.400 0.073 0.000 0.756 147 E CB 0.625 30.304 29.700 -0.035 0.000 1.152 147 E HN 0.718 nan 8.360 nan 0.000 0.416 148 N N 5.086 123.793 118.700 0.011 0.000 2.714 148 N HA -0.213 4.527 4.740 -0.000 0.000 0.252 148 N C -0.762 174.787 175.510 0.066 0.000 1.014 148 N CA 1.521 54.578 53.050 0.013 0.000 0.735 148 N CB -0.896 37.572 38.487 -0.032 0.000 0.924 148 N HN 0.846 nan 8.380 nan 0.000 0.540 149 D N -2.684 117.790 120.400 0.124 0.000 2.946 149 D HA -0.217 4.423 4.640 -0.000 0.000 0.202 149 D C 0.125 176.626 176.300 0.334 0.000 1.068 149 D CA 1.193 55.282 54.000 0.148 0.000 1.011 149 D CB -1.191 39.627 40.800 0.030 0.000 1.105 149 D HN 0.602 nan 8.370 nan 0.000 0.425 150 I N 0.914 121.656 120.570 0.288 0.000 2.377 150 I HA 0.283 4.453 4.170 -0.000 0.000 0.293 150 I C -2.266 173.900 176.117 0.083 0.000 0.987 150 I CA -2.077 59.342 61.300 0.198 0.000 1.185 150 I CB 1.686 39.737 38.000 0.086 0.000 1.341 150 I HN -0.389 nan 8.210 nan 0.000 0.455 151 P HA -0.053 nan 4.420 nan 0.000 0.264 151 P C 0.633 177.808 177.300 -0.209 0.000 1.193 151 P CA 0.165 62.964 63.100 -0.502 0.000 0.763 151 P CB 0.654 32.103 31.700 -0.418 0.000 0.810 152 V N 0.349 120.155 119.914 -0.180 0.000 3.562 152 V HA 0.304 4.424 4.120 -0.000 0.000 0.270 152 V C 0.289 176.358 176.094 -0.042 0.000 1.418 152 V CA 0.475 62.746 62.300 -0.049 0.000 1.033 152 V CB -0.124 31.696 31.823 -0.004 0.000 0.820 152 V HN 0.448 nan 8.190 nan 0.000 0.441 153 Q N 0.157 119.893 119.800 -0.107 0.000 2.352 153 Q HA 0.574 4.914 4.340 -0.000 0.000 0.270 153 Q C -2.006 173.924 176.000 -0.117 0.000 1.006 153 Q CA -0.633 55.062 55.803 -0.180 0.000 0.880 153 Q CB 3.023 31.653 28.738 -0.180 0.000 1.392 153 Q HN 0.525 nan 8.270 nan 0.000 0.401 154 I N 2.684 123.161 120.570 -0.154 0.000 2.321 154 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 154 I C -0.163 175.923 176.117 -0.051 0.000 0.998 154 I CA -0.344 60.910 61.300 -0.078 0.000 1.227 154 I CB 1.503 39.462 38.000 -0.069 0.000 1.368 154 I HN 0.534 nan 8.210 nan 0.000 0.466 155 E N 6.086 126.306 120.200 0.033 0.000 2.114 155 E HA 0.185 4.535 4.350 -0.000 0.000 0.266 155 E C -1.387 175.228 176.600 0.025 0.000 0.896 155 E CA -0.618 55.809 56.400 0.045 0.000 0.750 155 E CB 1.232 31.033 29.700 0.169 0.000 1.121 155 E HN 0.442 nan 8.360 nan 0.000 0.413 156 D N 4.373 124.795 120.400 0.036 0.000 2.427 156 D HA 0.225 4.864 4.640 -0.000 0.000 0.226 156 D C -1.008 175.292 176.300 -0.001 0.000 1.076 156 D CA -0.376 53.649 54.000 0.042 0.000 0.849 156 D CB 0.590 41.481 40.800 0.152 0.000 1.052 156 D HN 0.385 nan 8.370 nan 0.000 0.515 157 R N 3.578 123.968 120.500 -0.184 0.000 2.621 157 R HA 0.555 4.895 4.340 -0.000 0.000 0.292 157 R C -1.313 174.733 176.300 -0.423 0.000 0.969 157 R CA -0.562 55.461 56.100 -0.130 0.000 0.887 157 R CB 0.837 31.126 30.300 -0.020 0.000 1.180 157 R HN 0.190 nan 8.270 nan 0.000 0.450 158 F N 2.859 122.794 119.950 -0.025 0.000 2.546 158 F HA 0.614 5.141 4.527 -0.000 0.000 0.320 158 F C -0.542 175.169 175.800 -0.149 0.000 1.076 158 F CA -1.005 56.951 58.000 -0.075 0.000 0.928 158 F CB 2.431 41.355 39.000 -0.128 0.000 1.189 158 F HN 0.049 nan 8.300 nan 0.000 0.465 159 V N 1.694 121.581 119.914 -0.045 0.000 2.733 159 V HA 0.240 4.360 4.120 -0.000 0.000 0.306 159 V C -0.586 175.409 176.094 -0.164 0.000 1.084 159 V CA -1.274 60.914 62.300 -0.186 0.000 0.905 159 V CB 1.919 33.428 31.823 -0.524 0.000 1.010 159 V HN 0.820 nan 8.190 nan 0.000 0.424 160 N N 3.201 121.811 118.700 -0.151 0.000 2.427 160 N HA 0.083 4.823 4.740 -0.000 0.000 0.269 160 N C 1.258 176.630 175.510 -0.231 0.000 1.235 160 N CA 0.511 53.457 53.050 -0.173 0.000 0.934 160 N CB 1.783 40.200 38.487 -0.117 0.000 1.121 160 N HN 0.897 nan 8.380 nan 0.000 0.480 161 A N 4.445 126.982 122.820 -0.471 0.000 1.986 161 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 161 A C 2.009 179.474 177.584 -0.199 0.000 1.171 161 A CA 1.303 52.910 52.037 -0.717 0.000 0.640 161 A CB -0.186 18.170 19.000 -1.074 0.000 0.811 161 A HN 0.832 nan 8.150 nan 0.000 0.451 162 Q N -0.640 119.084 119.800 -0.126 0.000 2.230 162 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 162 Q C 2.160 178.166 176.000 0.010 0.000 0.963 162 Q CA 1.410 57.192 55.803 -0.035 0.000 0.866 162 Q CB -0.549 28.167 28.738 -0.036 0.000 0.931 162 Q HN 0.533 nan 8.270 nan 0.000 0.452 163 V N 0.408 120.324 119.914 0.004 0.000 2.535 163 V HA 0.041 4.161 4.120 -0.000 0.000 0.246 163 V C 1.111 177.251 176.094 0.075 0.000 1.045 163 V CA 1.331 63.646 62.300 0.024 0.000 1.058 163 V CB -0.031 31.790 31.823 -0.003 0.000 0.689 163 V HN 0.234 nan 8.190 nan 0.000 0.461 164 A N 0.210 123.120 122.820 0.149 0.000 3.204 164 A HA 0.548 4.868 4.320 -0.000 0.000 0.327 164 A C -1.581 176.275 177.584 0.455 0.000 0.998 164 A CA -0.926 51.285 52.037 0.290 0.000 0.891 164 A CB 0.286 19.512 19.000 0.377 0.000 1.061 164 A HN 0.291 nan 8.150 nan 0.000 0.478 165 P HA -0.113 nan 4.420 nan 0.000 0.221 165 P C 0.105 177.636 177.300 0.385 0.000 1.145 165 P CA 1.291 64.633 63.100 0.405 0.000 0.795 165 P CB 0.290 32.126 31.700 0.227 0.000 0.775 166 D N -2.502 118.085 120.400 0.311 0.000 2.388 166 D HA 0.020 4.660 4.640 -0.000 0.000 0.221 166 D C 1.384 177.726 176.300 0.070 0.000 1.133 166 D CA -0.404 53.689 54.000 0.155 0.000 0.831 166 D CB -0.549 40.339 40.800 0.147 0.000 0.962 166 D HN 0.123 nan 8.370 nan 0.000 0.502 167 Y N 1.554 121.892 120.300 0.064 0.000 2.151 167 Y HA -0.218 4.331 4.550 -0.000 0.000 0.284 167 Y C 1.944 177.698 175.900 -0.243 0.000 1.166 167 Y CA 1.563 59.673 58.100 0.017 0.000 1.163 167 Y CB -0.118 38.518 38.460 0.293 0.000 0.974 167 Y HN -0.027 nan 8.280 nan 0.000 0.511 168 L N -0.157 120.825 121.223 -0.402 0.000 2.275 168 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 168 L C 1.872 178.540 176.870 -0.337 0.000 1.119 168 L CA 1.365 55.974 54.840 -0.385 0.000 0.790 168 L CB -0.410 41.347 42.059 -0.504 0.000 0.919 168 L HN 0.199 nan 8.230 nan 0.000 0.443 169 K N -0.817 119.377 120.400 -0.343 0.000 2.459 169 K HA 0.013 4.333 4.320 -0.000 0.000 0.193 169 K C 0.401 176.738 176.600 -0.438 0.000 1.030 169 K CA 0.062 56.164 56.287 -0.308 0.000 1.026 169 K CB 0.215 32.590 32.500 -0.208 0.000 0.809 169 K HN 0.211 nan 8.250 nan 0.000 0.504 170 Q N 0.995 120.364 119.800 -0.718 0.000 2.260 170 Q HA 0.061 4.401 4.340 -0.000 0.000 0.242 170 Q C -0.537 174.849 176.000 -1.024 0.000 0.932 170 Q CA -0.008 55.168 55.803 -1.046 0.000 0.891 170 Q CB 0.946 28.607 28.738 -1.794 0.000 1.222 170 Q HN -0.022 nan 8.270 nan 0.000 0.453 171 D N 1.216 121.141 120.400 -0.791 0.000 2.485 171 D HA 0.156 4.796 4.640 -0.000 0.000 0.229 171 D C -0.445 175.578 176.300 -0.462 0.000 1.101 171 D CA -0.483 53.214 54.000 -0.506 0.000 0.906 171 D CB -0.156 40.468 40.800 -0.293 0.000 1.019 171 D HN 0.254 nan 8.370 nan 0.000 0.516 172 F N 1.139 120.973 119.950 -0.193 0.000 2.769 172 F HA 0.023 4.550 4.527 -0.000 0.000 0.304 172 F C 2.468 178.207 175.800 -0.102 0.000 1.158 172 F CA 0.316 58.230 58.000 -0.143 0.000 1.398 172 F CB -0.341 38.566 39.000 -0.155 0.000 1.094 172 F HN 0.325 nan 8.300 nan 0.000 0.553 173 T N -3.228 111.326 114.554 0.001 0.000 3.085 173 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 173 T C 1.610 176.288 174.700 -0.035 0.000 1.127 173 T CA 0.882 62.961 62.100 -0.037 0.000 1.103 173 T CB -0.254 68.573 68.868 -0.069 0.000 0.921 173 T HN 0.373 nan 8.240 nan 0.000 0.510 174 L N -0.649 120.555 121.223 -0.032 0.000 2.556 174 L HA 0.432 4.772 4.340 -0.000 0.000 0.226 174 L C 0.983 177.877 176.870 0.041 0.000 1.089 174 L CA -0.033 54.797 54.840 -0.018 0.000 0.864 174 L CB 0.182 42.209 42.059 -0.053 0.000 1.067 174 L HN 0.298 nan 8.230 nan 0.000 0.477 175 Q N 0.247 120.106 119.800 0.099 0.000 2.391 175 Q HA 0.259 4.599 4.340 -0.000 0.000 0.279 175 Q C -0.778 175.417 176.000 0.326 0.000 1.028 175 Q CA -0.525 55.392 55.803 0.190 0.000 0.836 175 Q CB 2.351 31.189 28.738 0.168 0.000 1.414 175 Q HN 0.131 nan 8.270 nan 0.000 0.397 176 T N -0.019 114.736 114.554 0.335 0.000 2.899 176 T HA 0.323 4.673 4.350 -0.000 0.000 0.295 176 T C -1.996 172.907 174.700 0.339 0.000 1.033 176 T CA -1.271 61.038 62.100 0.349 0.000 1.084 176 T CB 0.791 69.848 68.868 0.315 0.000 0.979 176 T HN 0.398 nan 8.240 nan 0.000 0.532 177 P HA -0.144 nan 4.420 nan 0.000 0.216 177 P C 1.115 178.605 177.300 0.316 0.000 1.157 177 P CA 1.114 64.204 63.100 -0.018 0.000 0.880 177 P CB -0.199 31.355 31.700 -0.243 0.000 0.791 178 Y N 0.373 120.768 120.300 0.158 0.000 2.165 178 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 178 Y C 2.413 178.410 175.900 0.162 0.000 1.155 178 Y CA 1.817 60.003 58.100 0.143 0.000 1.164 178 Y CB -0.945 37.567 38.460 0.088 0.000 0.978 178 Y HN -0.120 nan 8.280 nan 0.000 0.513 179 A N -0.597 122.402 122.820 0.298 0.000 1.877 179 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 179 A C 2.113 179.795 177.584 0.163 0.000 1.186 179 A CA 1.700 53.864 52.037 0.212 0.000 0.620 179 A CB -1.646 17.498 19.000 0.241 0.000 0.822 179 A HN 0.685 nan 8.150 nan 0.000 0.443 180 Y N 0.703 121.098 120.300 0.159 0.000 2.053 180 Y HA -0.256 4.294 4.550 -0.000 0.000 0.277 180 Y C 2.007 177.971 175.900 0.107 0.000 1.159 180 Y CA 2.115 60.312 58.100 0.161 0.000 1.125 180 Y CB -0.530 38.111 38.460 0.303 0.000 0.969 180 Y HN 0.217 nan 8.280 nan 0.000 0.492 181 L N -0.034 121.186 121.223 -0.005 0.000 2.042 181 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 181 L C 2.674 179.383 176.870 -0.268 0.000 1.076 181 L CA 1.804 56.547 54.840 -0.161 0.000 0.749 181 L CB -0.930 41.111 42.059 -0.029 0.000 0.893 181 L HN 0.440 nan 8.230 nan 0.000 0.432 182 S N -1.352 114.162 115.700 -0.310 0.000 2.507 182 S HA -0.172 4.297 4.470 -0.000 0.000 0.235 182 S C 1.748 176.257 174.600 -0.151 0.000 0.988 182 S CA 0.686 58.732 58.200 -0.257 0.000 0.944 182 S CB -0.130 62.907 63.200 -0.273 0.000 0.762 182 S HN 0.497 nan 8.310 nan 0.000 0.526 183 Q N 0.055 119.750 119.800 -0.174 0.000 2.250 183 Q HA 0.137 4.477 4.340 -0.000 0.000 0.200 183 Q C 2.063 177.955 176.000 -0.181 0.000 0.941 183 Q CA 0.955 56.670 55.803 -0.148 0.000 0.872 183 Q CB -0.026 28.618 28.738 -0.156 0.000 0.965 183 Q HN 0.503 nan 8.270 nan 0.000 0.480 184 V N 0.221 119.966 119.914 -0.282 0.000 2.591 184 V HA 0.027 4.147 4.120 -0.000 0.000 0.249 184 V C 0.568 176.591 176.094 -0.118 0.000 1.053 184 V CA 1.083 63.242 62.300 -0.234 0.000 1.068 184 V CB 0.346 31.975 31.823 -0.324 0.000 0.689 184 V HN 0.272 nan 8.190 nan 0.000 0.462 185 A N -0.230 122.524 122.820 -0.111 0.000 2.574 185 A HA 0.725 5.045 4.320 -0.000 0.000 0.297 185 A C -3.079 174.473 177.584 -0.053 0.000 1.062 185 A CA -1.292 50.709 52.037 -0.060 0.000 0.686 185 A CB 1.361 20.335 19.000 -0.043 0.000 1.285 185 A HN 0.035 nan 8.150 nan 0.000 0.403 186 P HA 0.342 nan 4.420 nan 0.000 0.276 186 P C -0.883 176.426 177.300 0.014 0.000 1.253 186 P CA 0.273 63.370 63.100 -0.005 0.000 0.766 186 P CB 0.354 32.061 31.700 0.011 0.000 0.845 187 L N 3.936 125.166 121.223 0.012 0.000 2.260 187 L HA 0.271 4.611 4.340 -0.000 0.000 0.289 187 L C 1.554 178.488 176.870 0.106 0.000 1.057 187 L CA -0.102 54.770 54.840 0.054 0.000 0.811 187 L CB 0.901 42.964 42.059 0.006 0.000 1.184 187 L HN 0.411 nan 8.230 nan 0.000 0.429 188 T N -1.544 113.093 114.554 0.139 0.000 2.985 188 T HA 0.198 4.548 4.350 -0.000 0.000 0.254 188 T C 0.320 175.100 174.700 0.133 0.000 1.021 188 T CA -0.201 61.968 62.100 0.116 0.000 0.957 188 T CB 0.573 69.495 68.868 0.090 0.000 1.047 188 T HN 0.558 nan 8.240 nan 0.000 0.511 189 E N -0.696 119.636 120.200 0.219 0.000 2.378 189 E HA 0.551 4.901 4.350 -0.000 0.000 0.283 189 E C -1.477 175.380 176.600 0.428 0.000 0.979 189 E CA -0.902 55.637 56.400 0.231 0.000 0.795 189 E CB 1.659 31.410 29.700 0.084 0.000 1.221 189 E HN 0.343 nan 8.360 nan 0.000 0.428 190 G N 2.186 111.203 108.800 0.362 0.000 2.620 190 G HA2 0.503 4.463 3.960 -0.000 0.000 0.301 190 G HA3 0.503 4.463 3.960 -0.000 0.000 0.301 190 G C -1.508 173.640 174.900 0.413 0.000 1.347 190 G CA -0.450 44.888 45.100 0.396 0.000 0.971 190 G HN 0.416 nan 8.290 nan 0.000 0.488 191 E N -0.072 120.390 120.200 0.437 0.000 2.288 191 E HA 0.499 4.849 4.350 -0.000 0.000 0.268 191 E C -1.258 175.491 176.600 0.248 0.000 0.885 191 E CA -0.849 55.748 56.400 0.330 0.000 0.767 191 E CB 1.845 31.807 29.700 0.436 0.000 1.220 191 E HN 0.764 nan 8.360 nan 0.000 0.427 192 H N 0.374 119.507 119.070 0.106 0.000 2.930 192 H HA 0.596 5.152 4.556 -0.000 0.000 0.371 192 H C -1.676 173.687 175.328 0.058 0.000 1.169 192 H CA -0.831 55.260 56.048 0.072 0.000 1.157 192 H CB 1.384 31.180 29.762 0.057 0.000 1.789 192 H HN 0.194 nan 8.280 nan 0.000 0.547 193 V N 2.831 122.810 119.914 0.109 0.000 2.623 193 V HA 0.311 4.431 4.120 -0.000 0.000 0.304 193 V C -0.503 175.660 176.094 0.116 0.000 1.054 193 V CA -0.753 61.579 62.300 0.054 0.000 0.882 193 V CB 1.728 33.568 31.823 0.028 0.000 1.002 193 V HN 0.646 nan 8.190 nan 0.000 0.424 194 V N 4.382 124.368 119.914 0.118 0.000 2.540 194 V HA 0.636 4.756 4.120 -0.000 0.000 0.302 194 V C -0.362 175.775 176.094 0.072 0.000 1.035 194 V CA -0.514 61.853 62.300 0.112 0.000 0.873 194 V CB 1.978 33.879 31.823 0.128 0.000 0.992 194 V HN 0.945 nan 8.190 nan 0.000 0.428 195 E N 1.846 122.085 120.200 0.066 0.000 2.393 195 E HA 0.790 5.139 4.350 -0.000 0.000 0.273 195 E C -0.976 175.653 176.600 0.050 0.000 0.918 195 E CA -0.898 55.531 56.400 0.049 0.000 0.773 195 E CB 2.619 32.346 29.700 0.044 0.000 1.275 195 E HN 0.815 nan 8.360 nan 0.000 0.451 196 A N 2.526 125.369 122.820 0.038 0.000 2.288 196 A HA 0.751 5.071 4.320 -0.000 0.000 0.320 196 A C -0.451 177.152 177.584 0.032 0.000 1.217 196 A CA -0.425 51.634 52.037 0.036 0.000 0.840 196 A CB -0.082 18.934 19.000 0.026 0.000 1.179 196 A HN 0.573 nan 8.150 nan 0.000 0.504 197 I N -0.643 119.948 120.570 0.036 0.000 3.279 197 I HA 0.669 4.839 4.170 -0.000 0.000 0.315 197 I C -1.266 174.867 176.117 0.028 0.000 1.187 197 I CA -1.288 60.029 61.300 0.030 0.000 0.953 197 I CB 1.775 39.794 38.000 0.031 0.000 1.279 197 I HN 0.427 nan 8.210 nan 0.000 0.465 198 L N 2.819 124.056 121.223 0.023 0.000 2.312 198 L HA 0.693 5.033 4.340 -0.000 0.000 0.281 198 L C 0.649 177.531 176.870 0.020 0.000 1.070 198 L CA -0.603 54.249 54.840 0.020 0.000 0.805 198 L CB 1.522 43.591 42.059 0.017 0.000 1.174 198 L HN 0.874 nan 8.230 nan 0.000 0.434 199 A N 3.067 125.898 122.820 0.019 0.000 2.313 199 A HA 0.323 4.643 4.320 -0.000 0.000 0.261 199 A C 0.078 177.671 177.584 0.014 0.000 1.090 199 A CA -0.521 51.526 52.037 0.016 0.000 0.807 199 A CB 0.308 19.315 19.000 0.011 0.000 1.055 199 A HN 0.665 nan 8.150 nan 0.000 0.492 200 E N -0.113 120.096 120.200 0.015 0.000 2.392 200 E HA 0.304 4.654 4.350 -0.000 0.000 0.259 200 E C 1.452 178.060 176.600 0.013 0.000 1.108 200 E CA 0.513 56.922 56.400 0.015 0.000 0.916 200 E CB 0.769 30.480 29.700 0.018 0.000 0.989 200 E HN 0.664 nan 8.360 nan 0.000 0.432 201 A N 2.693 125.520 122.820 0.013 0.000 1.917 201 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 201 A C 1.465 179.055 177.584 0.011 0.000 1.182 201 A CA 1.986 54.030 52.037 0.011 0.000 0.633 201 A CB -0.269 18.738 19.000 0.011 0.000 0.819 201 A HN 0.491 nan 8.150 nan 0.000 0.448 202 D N -0.639 119.768 120.400 0.013 0.000 2.183 202 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 202 D C 1.899 178.204 176.300 0.008 0.000 0.969 202 D CA 1.245 55.253 54.000 0.012 0.000 0.842 202 D CB -0.339 40.471 40.800 0.016 0.000 0.957 202 D HN 0.670 nan 8.370 nan 0.000 0.484 203 E N -0.064 120.140 120.200 0.007 0.000 2.106 203 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 203 E C 2.211 178.807 176.600 -0.006 0.000 0.984 203 E CA 0.614 57.013 56.400 -0.001 0.000 0.806 203 E CB 0.017 29.718 29.700 0.002 0.000 0.750 203 E HN 0.227 nan 8.360 nan 0.000 0.458 204 C N 1.126 120.427 119.300 0.001 0.000 2.425 204 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 204 C C 2.376 177.366 174.990 0.000 0.000 1.280 204 C CA 0.643 59.661 59.018 0.001 0.000 1.744 204 C CB -0.598 27.145 27.740 0.006 0.000 1.989 204 C HN 0.382 nan 8.230 nan 0.000 0.491 205 K N 0.615 121.018 120.400 0.004 0.000 2.026 205 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 205 K C 1.946 178.550 176.600 0.006 0.000 1.048 205 K CA 1.104 57.397 56.287 0.009 0.000 0.929 205 K CB -0.314 32.193 32.500 0.012 0.000 0.713 205 K HN 0.474 nan 8.250 nan 0.000 0.439 206 L N 0.845 122.066 121.223 -0.003 0.000 2.042 206 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 206 L C 2.150 178.986 176.870 -0.056 0.000 1.076 206 L CA 1.217 56.048 54.840 -0.016 0.000 0.749 206 L CB -0.332 41.711 42.059 -0.027 0.000 0.893 206 L HN 0.225 nan 8.230 nan 0.000 0.432 207 L N -0.857 120.329 121.223 -0.061 0.000 2.599 207 L HA -0.013 4.326 4.340 -0.000 0.000 0.230 207 L C 0.458 177.299 176.870 -0.049 0.000 1.141 207 L CA 0.060 54.848 54.840 -0.087 0.000 0.877 207 L CB -0.210 41.811 42.059 -0.063 0.000 1.009 207 L HN 0.345 nan 8.230 nan 0.000 0.447 208 Q N 1.206 120.996 119.800 -0.016 0.000 2.443 208 Q HA -0.197 4.143 4.340 -0.000 0.000 0.337 208 Q C -0.552 175.451 176.000 0.006 0.000 1.401 208 Q CA 0.553 56.361 55.803 0.008 0.000 0.943 208 Q CB -1.512 27.242 28.738 0.027 0.000 1.177 208 Q HN 0.639 nan 8.270 nan 0.000 0.394 209 I N -4.283 116.289 120.570 0.004 0.000 3.042 209 I HA 0.579 4.749 4.170 -0.000 0.000 0.310 209 I C -0.079 176.044 176.117 0.010 0.000 1.117 209 I CA -1.561 59.743 61.300 0.008 0.000 1.003 209 I CB 1.733 39.737 38.000 0.007 0.000 1.228 209 I HN -0.261 nan 8.210 nan 0.000 0.443 210 D N 2.069 122.476 120.400 0.012 0.000 2.423 210 D HA 0.212 4.852 4.640 -0.000 0.000 0.238 210 D C 1.048 177.355 176.300 0.011 0.000 1.142 210 D CA 0.401 54.408 54.000 0.011 0.000 0.884 210 D CB 1.696 42.503 40.800 0.012 0.000 1.199 210 D HN 0.734 nan 8.370 nan 0.000 0.438 211 A N 2.211 125.038 122.820 0.011 0.000 1.933 211 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 211 A C 1.917 179.508 177.584 0.012 0.000 1.175 211 A CA 1.758 53.801 52.037 0.011 0.000 0.628 211 A CB -0.541 18.465 19.000 0.010 0.000 0.814 211 A HN 0.590 nan 8.150 nan 0.000 0.444 212 G N -0.612 108.195 108.800 0.012 0.000 3.088 212 G HA2 0.228 4.188 3.960 -0.000 0.000 0.212 212 G HA3 0.228 4.188 3.960 -0.000 0.000 0.212 212 G C 0.383 175.291 174.900 0.014 0.000 1.173 212 G CA 0.427 45.534 45.100 0.012 0.000 0.779 212 G HN 0.563 nan 8.290 nan 0.000 0.540 213 E N 2.285 122.494 120.200 0.015 0.000 2.366 213 E HA 0.178 4.528 4.350 -0.000 0.000 0.266 213 E C -2.060 174.553 176.600 0.021 0.000 1.015 213 E CA -1.972 54.439 56.400 0.018 0.000 0.906 213 E CB 0.655 30.366 29.700 0.019 0.000 0.979 213 E HN 0.072 nan 8.360 nan 0.000 0.443 214 P HA 0.070 nan 4.420 nan 0.000 0.276 214 P C -0.751 176.571 177.300 0.037 0.000 1.235 214 P CA -0.381 62.735 63.100 0.026 0.000 0.772 214 P CB 0.693 32.406 31.700 0.021 0.000 0.871 215 C N 3.796 123.123 119.300 0.045 0.000 2.493 215 C HA 0.476 4.936 4.460 -0.000 0.000 0.326 215 C C 0.169 175.209 174.990 0.083 0.000 1.200 215 C CA -0.497 58.562 59.018 0.068 0.000 1.739 215 C CB 1.182 28.957 27.740 0.059 0.000 2.300 215 C HN 0.515 nan 8.230 nan 0.000 0.500 216 L N 3.472 124.773 121.223 0.130 0.000 2.265 216 L HA 0.624 4.964 4.340 -0.000 0.000 0.288 216 L C -0.564 176.436 176.870 0.217 0.000 1.058 216 L CA -0.059 54.864 54.840 0.138 0.000 0.809 216 L CB 0.722 42.844 42.059 0.106 0.000 1.179 216 L HN 0.626 nan 8.230 nan 0.000 0.429 217 L N 6.894 128.205 121.223 0.147 0.000 2.296 217 L HA 0.621 4.961 4.340 -0.000 0.000 0.286 217 L C -0.938 176.017 176.870 0.142 0.000 1.023 217 L CA 0.066 54.986 54.840 0.133 0.000 0.812 217 L CB 0.978 43.085 42.059 0.080 0.000 1.223 217 L HN 0.523 nan 8.230 nan 0.000 0.421 218 I N 5.431 126.100 120.570 0.164 0.000 2.436 218 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 218 I C -0.308 175.880 176.117 0.119 0.000 1.010 218 I CA -0.710 60.683 61.300 0.155 0.000 1.098 218 I CB 1.658 39.779 38.000 0.202 0.000 1.266 218 I HN 0.528 nan 8.210 nan 0.000 0.434 219 R N 6.026 126.590 120.500 0.107 0.000 2.437 219 R HA 0.637 4.976 4.340 -0.000 0.000 0.310 219 R C -0.813 175.544 176.300 0.094 0.000 0.955 219 R CA -0.813 55.337 56.100 0.082 0.000 0.851 219 R CB 2.238 32.572 30.300 0.055 0.000 1.161 219 R HN 0.546 nan 8.270 nan 0.000 0.446 220 R N 2.154 122.702 120.500 0.081 0.000 2.750 220 R HA 0.511 4.851 4.340 -0.000 0.000 0.281 220 R C -0.578 175.734 176.300 0.021 0.000 0.972 220 R CA -1.034 55.118 56.100 0.086 0.000 0.912 220 R CB 2.745 33.096 30.300 0.086 0.000 1.187 220 R HN 0.377 nan 8.270 nan 0.000 0.464 221 R N 0.025 120.512 120.500 -0.022 0.000 2.750 221 R HA 0.493 4.833 4.340 -0.000 0.000 0.281 221 R C -1.147 175.000 176.300 -0.256 0.000 0.972 221 R CA -0.443 55.508 56.100 -0.249 0.000 0.912 221 R CB 2.690 32.692 30.300 -0.496 0.000 1.187 221 R HN 0.486 nan 8.270 nan 0.000 0.464 222 T N 1.485 115.839 114.554 -0.333 0.000 2.886 222 T HA 0.442 4.792 4.350 -0.000 0.000 0.292 222 T C -1.131 173.435 174.700 -0.224 0.000 1.012 222 T CA -0.689 61.376 62.100 -0.058 0.000 0.982 222 T CB 0.925 69.877 68.868 0.139 0.000 1.018 222 T HN 0.250 nan 8.240 nan 0.000 0.451 223 W N 1.141 122.475 121.300 0.056 0.000 2.578 223 W HA 0.578 5.238 4.660 -0.000 0.000 0.346 223 W C 0.331 176.863 176.519 0.022 0.000 1.075 223 W CA -0.816 56.547 57.345 0.030 0.000 1.233 223 W CB 1.859 31.334 29.460 0.024 0.000 1.358 223 W HN 0.491 nan 8.180 nan 0.000 0.574 224 S N 1.571 117.408 115.700 0.228 0.000 2.601 224 S HA 0.547 5.017 4.470 -0.000 0.000 0.312 224 S C 0.477 175.164 174.600 0.145 0.000 1.107 224 S CA 0.665 58.948 58.200 0.139 0.000 1.129 224 S CB -0.087 63.150 63.200 0.062 0.000 0.982 224 S HN 0.903 nan 8.310 nan 0.000 0.469 225 G N 5.236 114.112 108.800 0.128 0.000 2.565 225 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.295 225 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.295 225 G C 0.513 175.475 174.900 0.102 0.000 1.165 225 G CA 0.272 45.423 45.100 0.085 0.000 0.977 225 G HN 0.657 nan 8.290 nan 0.000 0.546 226 R N 0.995 121.553 120.500 0.097 0.000 2.362 226 R HA 0.205 4.545 4.340 -0.000 0.000 0.227 226 R C 1.142 177.610 176.300 0.279 0.000 0.905 226 R CA 0.277 56.447 56.100 0.117 0.000 1.067 226 R CB 0.380 30.704 30.300 0.041 0.000 1.078 226 R HN 0.580 nan 8.270 nan 0.000 0.516 227 Q N 1.875 121.824 119.800 0.249 0.000 2.274 227 Q HA 0.249 4.589 4.340 -0.000 0.000 0.256 227 Q C -2.505 173.588 176.000 0.155 0.000 0.927 227 Q CA -2.221 53.691 55.803 0.182 0.000 0.939 227 Q CB 1.496 30.284 28.738 0.084 0.000 1.201 227 Q HN -0.145 nan 8.270 nan 0.000 0.426 228 P HA -0.030 nan 4.420 nan 0.000 0.271 228 P C -0.370 176.798 177.300 -0.219 0.000 1.220 228 P CA -0.042 62.816 63.100 -0.402 0.000 0.768 228 P CB 1.235 32.699 31.700 -0.394 0.000 0.848 229 V N 1.594 121.373 119.914 -0.225 0.000 2.788 229 V HA 0.122 4.242 4.120 -0.000 0.000 0.241 229 V C 0.991 177.003 176.094 -0.137 0.000 1.083 229 V CA 1.422 63.645 62.300 -0.128 0.000 1.103 229 V CB 0.321 32.095 31.823 -0.081 0.000 0.800 229 V HN 0.616 nan 8.190 nan 0.000 0.476 230 T N -0.796 113.660 114.554 -0.164 0.000 2.885 230 T HA 0.719 5.068 4.350 -0.000 0.000 0.322 230 T C -1.897 172.738 174.700 -0.107 0.000 1.387 230 T CA 0.188 62.227 62.100 -0.101 0.000 1.041 230 T CB 1.741 70.584 68.868 -0.043 0.000 1.287 230 T HN 0.405 nan 8.240 nan 0.000 0.491 231 A N 1.778 124.586 122.820 -0.019 0.000 2.422 231 A HA 0.982 5.302 4.320 -0.000 0.000 0.302 231 A C -0.640 177.024 177.584 0.133 0.000 1.041 231 A CA -0.284 51.752 52.037 -0.001 0.000 0.708 231 A CB 1.489 20.453 19.000 -0.059 0.000 1.257 231 A HN 1.472 nan 8.150 nan 0.000 0.414 232 A N 1.538 124.425 122.820 0.110 0.000 2.498 232 A HA 0.878 5.198 4.320 -0.000 0.000 0.298 232 A C -0.483 177.173 177.584 0.120 0.000 1.075 232 A CA -0.671 51.451 52.037 0.141 0.000 0.714 232 A CB 1.368 20.425 19.000 0.096 0.000 1.299 232 A HN 0.946 nan 8.150 nan 0.000 0.407 233 R N 1.837 122.415 120.500 0.130 0.000 2.409 233 R HA 0.639 4.979 4.340 -0.000 0.000 0.313 233 R C -1.955 174.374 176.300 0.048 0.000 0.953 233 R CA -0.403 55.753 56.100 0.093 0.000 0.849 233 R CB 0.628 30.998 30.300 0.117 0.000 1.171 233 R HN 0.677 nan 8.270 nan 0.000 0.458 234 L N 6.379 127.614 121.223 0.020 0.000 2.325 234 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 234 L C -0.346 176.416 176.870 -0.180 0.000 1.004 234 L CA -0.809 53.970 54.840 -0.101 0.000 0.823 234 L CB 1.961 43.983 42.059 -0.061 0.000 1.236 234 L HN 0.589 nan 8.230 nan 0.000 0.415 235 I N 2.559 122.961 120.570 -0.280 0.000 2.433 235 I HA 0.455 4.625 4.170 -0.000 0.000 0.292 235 I C -0.914 175.012 176.117 -0.318 0.000 1.001 235 I CA -0.137 61.058 61.300 -0.174 0.000 1.119 235 I CB 1.058 39.031 38.000 -0.046 0.000 1.289 235 I HN 0.605 nan 8.210 nan 0.000 0.438 236 H N 6.420 125.506 119.070 0.028 0.000 2.538 236 H HA 0.397 4.953 4.556 -0.000 0.000 0.353 236 H C -2.578 172.769 175.328 0.032 0.000 1.109 236 H CA -2.087 53.979 56.048 0.029 0.000 1.192 236 H CB 1.761 31.580 29.762 0.096 0.000 1.555 236 H HN 0.364 nan 8.280 nan 0.000 0.518 237 P HA -0.024 nan 4.420 nan 0.000 0.267 237 P C 1.203 178.565 177.300 0.103 0.000 1.205 237 P CA 0.208 63.360 63.100 0.087 0.000 0.765 237 P CB 0.569 32.298 31.700 0.049 0.000 0.828 238 G N 2.411 111.255 108.800 0.073 0.000 2.470 238 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 238 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 238 G C 1.282 176.203 174.900 0.034 0.000 1.121 238 G CA 0.747 45.877 45.100 0.051 0.000 0.766 238 G HN 0.559 nan 8.290 nan 0.000 0.553 239 S N -0.420 115.303 115.700 0.037 0.000 2.561 239 S HA 0.146 4.616 4.470 -0.000 0.000 0.225 239 S C 1.891 176.513 174.600 0.037 0.000 0.977 239 S CA 0.169 58.385 58.200 0.027 0.000 0.926 239 S CB 0.101 63.316 63.200 0.024 0.000 0.769 239 S HN 0.453 nan 8.310 nan 0.000 0.533 240 R N -0.495 120.043 120.500 0.063 0.000 2.446 240 R HA 0.345 4.685 4.340 -0.000 0.000 0.254 240 R C -0.404 175.984 176.300 0.148 0.000 0.918 240 R CA 0.045 56.194 56.100 0.083 0.000 1.069 240 R CB 0.419 30.761 30.300 0.070 0.000 1.194 240 R HN 0.503 nan 8.270 nan 0.000 0.534 241 H N 0.765 119.829 119.070 -0.011 0.000 3.038 241 H HA 0.385 4.941 4.556 -0.000 0.000 0.362 241 H C -1.299 173.962 175.328 -0.112 0.000 1.167 241 H CA -0.942 55.063 56.048 -0.073 0.000 1.197 241 H CB 1.182 30.864 29.762 -0.133 0.000 1.840 241 H HN 0.018 nan 8.280 nan 0.000 0.540 242 R N 3.766 123.859 120.500 -0.679 0.000 2.781 242 R HA 0.553 4.893 4.340 -0.000 0.000 0.269 242 R C -1.468 174.435 176.300 -0.661 0.000 1.025 242 R CA -1.146 54.624 56.100 -0.551 0.000 0.914 242 R CB 1.594 31.742 30.300 -0.253 0.000 1.236 242 R HN 0.358 nan 8.270 nan 0.000 0.465 243 L N 1.220 122.212 121.223 -0.384 0.000 2.289 243 L HA 0.490 4.830 4.340 -0.000 0.000 0.285 243 L C -0.284 176.491 176.870 -0.158 0.000 1.049 243 L CA -0.496 54.189 54.840 -0.258 0.000 0.804 243 L CB 1.453 43.411 42.059 -0.168 0.000 1.195 243 L HN 0.633 nan 8.230 nan 0.000 0.428 244 E N 1.659 121.787 120.200 -0.121 0.000 2.293 244 E HA 0.737 5.087 4.350 -0.000 0.000 0.270 244 E C -0.606 175.954 176.600 -0.068 0.000 0.879 244 E CA -0.757 55.590 56.400 -0.088 0.000 0.756 244 E CB 2.766 32.405 29.700 -0.102 0.000 1.208 244 E HN 0.727 nan 8.360 nan 0.000 0.428 245 G N 1.419 110.186 108.800 -0.055 0.000 2.718 245 G HA2 0.601 4.561 3.960 -0.000 0.000 0.295 245 G HA3 0.601 4.561 3.960 -0.000 0.000 0.295 245 G C -1.571 173.170 174.900 -0.265 0.000 1.421 245 G CA -0.688 44.301 45.100 -0.184 0.000 0.902 245 G HN 0.349 nan 8.290 nan 0.000 0.501 246 R N 0.237 120.350 120.500 -0.645 0.000 2.604 246 R HA 0.765 5.105 4.340 -0.000 0.000 0.281 246 R C -1.923 173.988 176.300 -0.647 0.000 1.020 246 R CA -0.686 55.178 56.100 -0.394 0.000 0.899 246 R CB 1.454 31.613 30.300 -0.236 0.000 1.205 246 R HN 0.385 nan 8.270 nan 0.000 0.450 247 F N 0.758 120.701 119.950 -0.013 0.000 2.650 247 F HA 0.231 4.758 4.527 -0.000 0.000 0.310 247 F C 0.064 175.860 175.800 -0.007 0.000 1.112 247 F CA -0.687 57.307 58.000 -0.010 0.000 0.986 247 F CB 2.415 41.410 39.000 -0.009 0.000 1.285 247 F HN 0.514 nan 8.300 nan 0.000 0.440 248 T N -0.604 114.059 114.554 0.183 0.000 2.898 248 T HA 0.497 4.847 4.350 -0.000 0.000 0.301 248 T C -0.131 174.629 174.700 0.100 0.000 1.049 248 T CA -0.779 61.384 62.100 0.105 0.000 1.095 248 T CB 1.187 70.097 68.868 0.069 0.000 0.976 248 T HN 0.531 nan 8.240 nan 0.000 0.539 249 K N 0.000 120.437 120.400 0.061 0.000 2.780 249 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 249 K CA 0.000 56.311 56.287 0.040 0.000 0.838 249 K CB 0.000 32.519 32.500 0.031 0.000 1.064 249 K HN 0.000 nan 8.250 nan 0.000 0.543