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 1kjr_1_A DATA FIRST_RESID 113 DATA SEQUENCE PLIVPYNLPL PGGVVPRMLI TILGTVKPNA NRIALDFQRG NDVAFHFNPR DATA SEQUENCE FNENNRRVIV CNTKLDNNWG REERQSVFPF ESGKPFKIQV LVEPDHFKVA DATA SEQUENCE VNDAHLLQYN HRVKKLNEIS KLGISGDIDL TSASYTMI 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 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P C 0.000 177.262 177.300 -0.063 0.000 1.155 113 P CA 0.000 63.061 63.100 -0.064 0.000 0.800 113 P CB 0.000 31.673 31.700 -0.044 0.000 0.726 114 L N 0.949 122.112 121.223 -0.100 0.000 2.334 114 L HA 0.565 5.329 4.340 0.707 0.000 0.272 114 L C 0.092 176.959 176.870 -0.004 0.000 1.020 114 L CA -1.322 53.459 54.840 -0.099 0.000 0.812 114 L CB 1.070 42.886 42.059 -0.406 0.000 1.264 114 L HN 0.282 nan 8.230 nan 0.000 0.439 115 I N 2.440 123.074 120.570 0.107 0.000 2.441 115 I HA 0.179 4.773 4.170 0.707 0.000 0.287 115 I C 0.102 176.310 176.117 0.151 0.000 1.049 115 I CA -0.149 61.215 61.300 0.107 0.000 1.381 115 I CB 1.420 39.483 38.000 0.103 0.000 1.409 115 I HN 0.180 nan 8.210 nan 0.000 0.523 116 V N 8.299 128.266 119.914 0.089 0.000 2.483 116 V HA 0.357 4.901 4.120 0.707 0.000 0.295 116 V C -1.737 174.395 176.094 0.063 0.000 1.035 116 V CA -1.337 61.016 62.300 0.089 0.000 0.896 116 V CB 1.521 33.376 31.823 0.053 0.000 0.986 116 V HN 0.674 nan 8.190 nan 0.000 0.447 117 P HA 0.224 nan 4.420 nan 0.000 0.271 117 P C -1.496 175.874 177.300 0.117 0.000 1.216 117 P CA -0.143 63.000 63.100 0.073 0.000 0.776 117 P CB 0.652 32.375 31.700 0.038 0.000 0.881 118 Y N 1.939 122.231 120.300 -0.014 0.000 2.409 118 Y HA 0.349 5.320 4.550 0.703 0.000 0.343 118 Y C -0.384 175.502 175.900 -0.023 0.000 0.973 118 Y CA -0.789 57.302 58.100 -0.014 0.000 1.064 118 Y CB 1.737 40.189 38.460 -0.013 0.000 1.207 118 Y HN 0.283 nan 8.280 nan 0.000 0.452 119 N N 6.267 124.663 118.700 -0.506 0.000 2.446 119 N HA 0.263 5.427 4.740 0.707 0.000 0.265 119 N C -1.860 173.398 175.510 -0.420 0.000 0.975 119 N CA -0.552 52.306 53.050 -0.320 0.000 0.928 119 N CB 2.301 40.651 38.487 -0.228 0.000 1.160 119 N HN 0.567 nan 8.380 nan 0.000 0.495 120 L N 4.704 125.870 121.223 -0.094 0.000 2.276 120 L HA 0.529 5.294 4.340 0.707 0.000 0.286 120 L C -2.576 174.341 176.870 0.078 0.000 1.024 120 L CA -1.721 53.158 54.840 0.066 0.000 0.826 120 L CB 1.106 43.309 42.059 0.239 0.000 1.211 120 L HN 0.293 nan 8.230 nan 0.000 0.422 121 P HA 0.187 nan 4.420 nan 0.000 0.271 121 P C -1.069 176.321 177.300 0.150 0.000 1.216 121 P CA 0.157 63.308 63.100 0.085 0.000 0.776 121 P CB 0.542 32.285 31.700 0.071 0.000 0.881 122 L N 4.916 126.177 121.223 0.064 0.000 2.408 122 L HA 0.354 5.118 4.340 0.707 0.000 0.257 122 L C -2.359 174.470 176.870 -0.067 0.000 1.053 122 L CA -2.342 52.469 54.840 -0.048 0.000 0.922 122 L CB 1.425 43.502 42.059 0.029 0.000 1.261 122 L HN 0.130 nan 8.230 nan 0.000 0.458 123 P HA 0.071 nan 4.420 nan 0.000 0.262 123 P C 0.963 178.232 177.300 -0.053 0.000 1.199 123 P CA 0.584 63.661 63.100 -0.038 0.000 0.763 123 P CB 0.847 32.546 31.700 -0.002 0.000 0.790 124 G N 2.599 111.385 108.800 -0.024 0.000 2.143 124 G HA2 0.004 4.388 3.960 0.707 0.000 0.248 124 G HA3 0.004 4.388 3.960 0.707 0.000 0.248 124 G C 0.618 175.503 174.900 -0.025 0.000 0.991 124 G CA 0.325 45.411 45.100 -0.023 0.000 0.689 124 G HN 0.986 nan 8.290 nan 0.000 0.522 125 G N -2.264 106.527 108.800 -0.016 0.000 2.645 125 G HA2 0.228 4.612 3.960 0.707 0.000 0.239 125 G HA3 0.228 4.612 3.960 0.707 0.000 0.239 125 G C 0.612 175.506 174.900 -0.010 0.000 1.331 125 G CA 1.286 46.392 45.100 0.010 0.000 0.890 125 G HN 2.107 nan 8.290 nan 0.000 0.572 126 V N -2.822 117.104 119.914 0.019 0.000 3.096 126 V HA 0.938 5.482 4.120 0.707 0.000 0.319 126 V C 0.555 176.613 176.094 -0.059 0.000 1.082 126 V CA -0.029 62.272 62.300 0.002 0.000 1.022 126 V CB 1.448 33.321 31.823 0.083 0.000 1.103 126 V HN 2.380 nan 8.190 nan 0.000 0.455 127 V N 1.740 121.611 119.914 -0.072 0.000 3.147 127 V HA 0.611 5.155 4.120 0.707 0.000 0.299 127 V C -2.829 173.212 176.094 -0.090 0.000 1.302 127 V CA -1.843 60.402 62.300 -0.091 0.000 1.015 127 V CB 2.744 34.529 31.823 -0.064 0.000 1.086 127 V HN 0.976 nan 8.190 nan 0.000 0.437 128 P HA 0.403 nan 4.420 nan 0.000 0.267 128 P C -0.122 177.148 177.300 -0.050 0.000 1.200 128 P CA 0.446 63.493 63.100 -0.089 0.000 0.772 128 P CB 0.274 31.917 31.700 -0.096 0.000 0.855 129 R N -1.401 119.079 120.500 -0.033 0.000 3.584 129 R HA -0.165 4.599 4.340 0.707 0.000 0.488 129 R C 0.274 176.587 176.300 0.021 0.000 0.869 129 R CA 0.443 56.541 56.100 -0.005 0.000 1.325 129 R CB -2.046 28.250 30.300 -0.006 0.000 2.015 129 R HN 0.458 nan 8.270 nan 0.000 0.489 130 M N 1.983 121.596 119.600 0.022 0.000 2.146 130 M HA 0.319 5.223 4.480 0.707 0.000 0.357 130 M C -0.772 175.591 176.300 0.104 0.000 1.261 130 M CA -0.441 54.895 55.300 0.060 0.000 1.106 130 M CB 0.760 33.382 32.600 0.037 0.000 1.612 130 M HN 0.137 nan 8.290 nan 0.000 0.470 131 L N 7.153 128.460 121.223 0.140 0.000 2.305 131 L HA 0.598 5.363 4.340 0.707 0.000 0.284 131 L C -1.563 175.438 176.870 0.219 0.000 1.013 131 L CA -0.194 54.741 54.840 0.159 0.000 0.819 131 L CB 1.337 43.468 42.059 0.120 0.000 1.227 131 L HN 0.691 nan 8.230 nan 0.000 0.417 132 I N 4.141 124.864 120.570 0.254 0.000 2.377 132 I HA 0.504 5.098 4.170 0.707 0.000 0.293 132 I C -0.063 176.182 176.117 0.214 0.000 0.987 132 I CA 0.084 61.563 61.300 0.299 0.000 1.185 132 I CB 1.937 40.198 38.000 0.436 0.000 1.341 132 I HN 0.550 nan 8.210 nan 0.000 0.455 133 T N 6.846 121.494 114.554 0.156 0.000 2.812 133 T HA 0.650 5.424 4.350 0.707 0.000 0.282 133 T C -0.441 174.307 174.700 0.081 0.000 0.990 133 T CA -0.293 61.871 62.100 0.107 0.000 0.960 133 T CB 0.895 69.804 68.868 0.067 0.000 0.948 133 T HN 0.099 nan 8.240 nan 0.000 0.438 134 I N 3.553 124.185 120.570 0.102 0.000 2.404 134 I HA 0.480 5.074 4.170 0.707 0.000 0.293 134 I C -0.539 175.605 176.117 0.044 0.000 0.992 134 I CA -0.453 60.904 61.300 0.094 0.000 1.149 134 I CB 1.364 39.480 38.000 0.193 0.000 1.315 134 I HN 0.426 nan 8.210 nan 0.000 0.446 135 L N 5.669 126.831 121.223 -0.102 0.000 2.362 135 L HA 0.945 5.710 4.340 0.707 0.000 0.275 135 L C 0.248 176.832 176.870 -0.476 0.000 0.998 135 L CA -0.268 54.394 54.840 -0.297 0.000 0.820 135 L CB 1.810 43.747 42.059 -0.204 0.000 1.270 135 L HN 0.799 nan 8.230 nan 0.000 0.415 136 G N 0.956 109.143 108.800 -1.021 0.000 2.548 136 G HA2 0.603 4.987 3.960 0.707 0.000 0.301 136 G HA3 0.603 4.987 3.960 0.707 0.000 0.301 136 G C -1.621 172.788 174.900 -0.819 0.000 1.349 136 G CA -0.329 44.312 45.100 -0.765 0.000 0.792 136 G HN 0.297 nan 8.290 nan 0.000 0.481 137 T N 0.260 114.691 114.554 -0.206 0.000 2.848 137 T HA 0.538 5.312 4.350 0.707 0.000 0.285 137 T C -0.061 174.801 174.700 0.269 0.000 0.995 137 T CA -0.313 61.814 62.100 0.044 0.000 0.970 137 T CB 1.774 70.640 68.868 -0.002 0.000 0.976 137 T HN 0.506 nan 8.240 nan 0.000 0.441 138 V N 3.998 124.137 119.914 0.374 0.000 2.715 138 V HA 0.194 4.739 4.120 0.707 0.000 0.299 138 V C 0.853 176.986 176.094 0.066 0.000 1.054 138 V CA -0.372 62.059 62.300 0.218 0.000 1.077 138 V CB 0.427 32.373 31.823 0.204 0.000 0.972 138 V HN 0.732 nan 8.190 nan 0.000 0.484 139 K N 5.329 125.717 120.400 -0.020 0.000 2.180 139 K HA 0.275 5.019 4.320 0.707 0.000 0.251 139 K C -2.302 174.250 176.600 -0.080 0.000 1.014 139 K CA -1.248 55.012 56.287 -0.045 0.000 0.913 139 K CB 0.259 32.721 32.500 -0.063 0.000 1.008 139 K HN 0.462 nan 8.250 nan 0.000 0.490 140 P HA 0.013 nan 4.420 nan 0.000 0.271 140 P C -1.035 176.208 177.300 -0.094 0.000 1.218 140 P CA 0.063 63.130 63.100 -0.055 0.000 0.780 140 P CB 0.167 31.849 31.700 -0.028 0.000 0.901 141 N N -1.609 117.032 118.700 -0.099 0.000 2.721 141 N HA -0.182 4.982 4.740 0.707 0.000 0.249 141 N C 0.074 175.470 175.510 -0.191 0.000 1.072 141 N CA 0.259 53.242 53.050 -0.111 0.000 0.710 141 N CB -1.498 36.948 38.487 -0.068 0.000 0.993 141 N HN 0.633 nan 8.380 nan 0.000 0.547 142 A N -0.034 122.569 122.820 -0.362 0.000 2.483 142 A HA 0.262 5.007 4.320 0.707 0.000 0.238 142 A C 1.213 178.525 177.584 -0.453 0.000 1.070 142 A CA 0.614 52.325 52.037 -0.543 0.000 0.770 142 A CB 0.378 18.728 19.000 -1.082 0.000 1.008 142 A HN 0.485 nan 8.150 nan 0.000 0.497 143 N N -0.270 118.295 118.700 -0.226 0.000 2.564 143 N HA 0.099 5.263 4.740 0.707 0.000 0.202 143 N C 0.217 175.832 175.510 0.175 0.000 1.052 143 N CA 0.830 53.876 53.050 -0.006 0.000 0.872 143 N CB 0.310 38.789 38.487 -0.013 0.000 1.303 143 N HN 0.803 nan 8.380 nan 0.000 0.440 144 R N -0.581 119.978 120.500 0.097 0.000 2.692 144 R HA 0.497 5.262 4.340 0.707 0.000 0.269 144 R C -1.556 174.764 176.300 0.034 0.000 1.030 144 R CA -0.752 55.431 56.100 0.139 0.000 0.882 144 R CB 0.961 31.283 30.300 0.036 0.000 1.250 144 R HN -0.063 nan 8.270 nan 0.000 0.465 145 I N 0.502 121.041 120.570 -0.051 0.000 2.730 145 I HA 0.712 5.306 4.170 0.707 0.000 0.298 145 I C -0.912 175.078 176.117 -0.211 0.000 1.089 145 I CA -1.072 60.133 61.300 -0.158 0.000 1.041 145 I CB 2.427 40.231 38.000 -0.327 0.000 1.235 145 I HN 0.900 nan 8.210 nan 0.000 0.423 146 A N 6.387 129.111 122.820 -0.159 0.000 2.398 146 A HA 0.838 5.582 4.320 0.707 0.000 0.301 146 A C -1.362 176.140 177.584 -0.137 0.000 1.041 146 A CA -0.447 51.472 52.037 -0.197 0.000 0.711 146 A CB 1.372 20.302 19.000 -0.117 0.000 1.240 146 A HN 0.632 nan 8.150 nan 0.000 0.420 147 L N 2.209 123.334 121.223 -0.164 0.000 2.313 147 L HA 0.499 5.263 4.340 0.707 0.000 0.283 147 L C -1.006 175.730 176.870 -0.224 0.000 1.013 147 L CA -0.626 54.096 54.840 -0.197 0.000 0.816 147 L CB 1.876 43.809 42.059 -0.210 0.000 1.236 147 L HN 0.631 nan 8.230 nan 0.000 0.419 148 D N 3.853 124.132 120.400 -0.201 0.000 2.469 148 D HA 0.292 5.357 4.640 0.707 0.000 0.251 148 D C -0.899 175.307 176.300 -0.156 0.000 1.173 148 D CA -0.259 53.709 54.000 -0.053 0.000 0.882 148 D CB 1.775 42.623 40.800 0.079 0.000 1.129 148 D HN 0.146 nan 8.370 nan 0.000 0.549 149 F N 1.953 121.878 119.950 -0.042 0.000 2.413 149 F HA 0.182 5.103 4.527 0.657 0.000 0.359 149 F C 1.088 176.932 175.800 0.073 0.000 1.122 149 F CA -0.183 57.832 58.000 0.026 0.000 1.160 149 F CB 0.886 39.892 39.000 0.009 0.000 1.146 149 F HN -0.004 nan 8.300 nan 0.000 0.514 150 Q N 2.759 122.662 119.800 0.172 0.000 2.274 150 Q HA 0.481 5.245 4.340 0.707 0.000 0.260 150 Q C -0.402 175.673 176.000 0.125 0.000 0.974 150 Q CA -1.081 54.796 55.803 0.124 0.000 0.876 150 Q CB 2.429 31.199 28.738 0.053 0.000 1.297 150 Q HN 0.503 nan 8.270 nan 0.000 0.446 151 R N 1.558 122.119 120.500 0.102 0.000 2.312 151 R HA 0.442 5.206 4.340 0.707 0.000 0.310 151 R C 0.265 176.590 176.300 0.042 0.000 1.064 151 R CA 0.555 56.703 56.100 0.080 0.000 0.983 151 R CB -0.042 30.310 30.300 0.087 0.000 1.139 151 R HN 0.877 nan 8.270 nan 0.000 0.536 152 G N 3.471 112.289 108.800 0.030 0.000 2.583 152 G HA2 -0.478 3.906 3.960 0.707 0.000 0.292 152 G HA3 -0.478 3.906 3.960 0.707 0.000 0.292 152 G C 0.549 175.449 174.900 -0.000 0.000 1.203 152 G CA 0.621 45.727 45.100 0.010 0.000 0.987 152 G HN 0.650 nan 8.290 nan 0.000 0.554 153 N N 1.137 119.828 118.700 -0.015 0.000 2.494 153 N HA 0.094 5.258 4.740 0.707 0.000 0.182 153 N C 0.363 175.840 175.510 -0.055 0.000 1.076 153 N CA 1.218 54.247 53.050 -0.036 0.000 0.908 153 N CB 0.013 38.473 38.487 -0.046 0.000 0.967 153 N HN 0.487 nan 8.380 nan 0.000 0.449 154 D N -0.372 120.008 120.400 -0.033 0.000 2.339 154 D HA 0.114 5.179 4.640 0.707 0.000 0.245 154 D C -0.574 175.720 176.300 -0.009 0.000 1.115 154 D CA -0.104 53.871 54.000 -0.042 0.000 0.917 154 D CB 1.613 42.412 40.800 -0.002 0.000 1.192 154 D HN -0.226 nan 8.370 nan 0.000 0.428 155 V N 2.230 122.125 119.914 -0.030 0.000 2.313 155 V HA 0.335 4.879 4.120 0.707 0.000 0.278 155 V C 1.156 177.358 176.094 0.180 0.000 1.017 155 V CA -0.487 61.856 62.300 0.071 0.000 0.823 155 V CB 0.990 32.844 31.823 0.052 0.000 1.010 155 V HN 0.705 nan 8.190 nan 0.000 0.443 156 A N 4.793 127.766 122.820 0.254 0.000 1.930 156 A HA 0.073 4.817 4.320 0.707 0.000 0.217 156 A C 0.619 178.474 177.584 0.451 0.000 1.175 156 A CA 1.480 53.729 52.037 0.354 0.000 0.627 156 A CB 0.001 19.244 19.000 0.404 0.000 0.815 156 A HN 0.734 nan 8.150 nan 0.000 0.443 157 F N -0.386 119.632 119.950 0.113 0.000 2.653 157 F HA 0.513 5.430 4.527 0.649 0.000 0.327 157 F C -1.174 174.657 175.800 0.053 0.000 1.195 157 F CA -1.794 56.111 58.000 -0.159 0.000 0.993 157 F CB 0.770 39.308 39.000 -0.771 0.000 1.259 157 F HN 0.221 nan 8.300 nan 0.000 0.478 158 H N 6.441 125.420 119.070 -0.152 0.000 2.504 158 H HA 0.525 5.377 4.556 0.493 0.000 0.322 158 H C -1.939 173.130 175.328 -0.432 0.000 1.055 158 H CA -0.666 55.277 56.048 -0.175 0.000 1.231 158 H CB 1.114 30.975 29.762 0.165 0.000 1.417 158 H HN 0.516 nan 8.280 nan 0.000 0.472 159 F N 6.032 125.412 119.950 -0.950 0.000 2.445 159 F HA 0.336 5.266 4.527 0.670 0.000 0.348 159 F C -1.158 174.226 175.800 -0.694 0.000 1.125 159 F CA -0.590 56.932 58.000 -0.798 0.000 0.983 159 F CB 0.802 39.299 39.000 -0.839 0.000 1.198 159 F HN 0.688 nan 8.300 nan 0.000 0.436 160 N N 7.944 126.092 118.700 -0.921 0.000 2.716 160 N HA 0.361 5.525 4.740 0.707 0.000 0.253 160 N C -3.026 172.128 175.510 -0.593 0.000 1.170 160 N CA -1.797 50.818 53.050 -0.726 0.000 0.807 160 N CB 1.414 39.518 38.487 -0.638 0.000 1.183 160 N HN 0.219 nan 8.380 nan 0.000 0.524 161 P HA 0.099 nan 4.420 nan 0.000 0.267 161 P C -0.977 176.214 177.300 -0.182 0.000 1.209 161 P CA 0.282 63.089 63.100 -0.488 0.000 0.763 161 P CB 0.523 31.692 31.700 -0.885 0.000 0.816 162 R N 2.995 123.470 120.500 -0.042 0.000 2.393 162 R HA 0.352 5.116 4.340 0.707 0.000 0.315 162 R C 0.163 176.381 176.300 -0.136 0.000 0.952 162 R CA -0.479 55.606 56.100 -0.025 0.000 0.842 162 R CB 0.751 31.007 30.300 -0.074 0.000 1.163 162 R HN 0.419 nan 8.270 nan 0.000 0.450 163 F N 0.595 120.504 119.950 -0.069 0.000 2.743 163 F HA 0.095 5.046 4.527 0.706 0.000 0.297 163 F C 0.895 176.574 175.800 -0.203 0.000 1.131 163 F CA 0.233 58.127 58.000 -0.176 0.000 1.426 163 F CB 0.296 39.275 39.000 -0.035 0.000 1.116 163 F HN 0.381 nan 8.300 nan 0.000 0.583 164 N N 0.566 119.272 118.700 0.010 0.000 2.751 164 N HA 0.015 5.179 4.740 0.707 0.000 0.238 164 N C -1.475 174.008 175.510 -0.046 0.000 1.351 164 N CA -0.082 52.948 53.050 -0.034 0.000 0.751 164 N CB 0.402 38.889 38.487 0.000 0.000 1.342 164 N HN 0.167 nan 8.380 nan 0.000 0.540 165 E N 2.127 122.280 120.200 -0.079 0.000 2.102 165 E HA 0.286 5.060 4.350 0.707 0.000 0.263 165 E C -0.421 176.140 176.600 -0.064 0.000 0.894 165 E CA -0.309 56.051 56.400 -0.066 0.000 0.746 165 E CB 0.175 29.828 29.700 -0.078 0.000 1.129 165 E HN 0.394 nan 8.360 nan 0.000 0.416 166 N N 4.718 123.390 118.700 -0.048 0.000 2.727 166 N HA -0.244 4.920 4.740 0.707 0.000 0.249 166 N C -0.712 174.768 175.510 -0.049 0.000 1.048 166 N CA 1.138 54.162 53.050 -0.042 0.000 0.714 166 N CB -1.208 37.255 38.487 -0.040 0.000 0.959 166 N HN 0.802 nan 8.380 nan 0.000 0.544 167 N N -1.889 116.779 118.700 -0.053 0.000 2.776 167 N HA -0.212 4.953 4.740 0.707 0.000 0.250 167 N C -0.485 174.976 175.510 -0.082 0.000 1.112 167 N CA 1.200 54.216 53.050 -0.057 0.000 0.733 167 N CB -0.628 37.834 38.487 -0.041 0.000 1.097 167 N HN 0.627 nan 8.380 nan 0.000 0.558 168 R N 0.200 120.634 120.500 -0.110 0.000 2.795 168 R HA 0.501 5.265 4.340 0.707 0.000 0.275 168 R C -0.109 176.041 176.300 -0.251 0.000 0.981 168 R CA -0.765 55.242 56.100 -0.154 0.000 0.917 168 R CB 2.001 32.229 30.300 -0.119 0.000 1.202 168 R HN -0.017 nan 8.270 nan 0.000 0.469 169 R N 1.031 121.289 120.500 -0.403 0.000 2.346 169 R HA 0.572 5.336 4.340 0.707 0.000 0.311 169 R C -0.898 175.067 176.300 -0.558 0.000 0.983 169 R CA -0.731 54.881 56.100 -0.814 0.000 0.880 169 R CB 1.943 31.330 30.300 -1.521 0.000 1.100 169 R HN 0.246 nan 8.270 nan 0.000 0.453 170 V N 4.655 124.368 119.914 -0.335 0.000 3.087 170 V HA 0.491 5.035 4.120 0.707 0.000 0.306 170 V C -1.284 174.851 176.094 0.067 0.000 1.187 170 V CA -0.817 61.459 62.300 -0.041 0.000 0.999 170 V CB 2.705 34.479 31.823 -0.082 0.000 1.049 170 V HN 0.646 nan 8.190 nan 0.000 0.431 171 I N 4.901 125.488 120.570 0.028 0.000 2.354 171 I HA 0.521 5.115 4.170 0.707 0.000 0.292 171 I C -0.699 175.321 176.117 -0.163 0.000 0.989 171 I CA -0.803 60.396 61.300 -0.168 0.000 1.188 171 I CB 1.896 39.726 38.000 -0.283 0.000 1.342 171 I HN 0.297 nan 8.210 nan 0.000 0.457 172 V N 5.874 125.653 119.914 -0.226 0.000 2.417 172 V HA 0.368 4.913 4.120 0.707 0.000 0.291 172 V C -0.301 175.710 176.094 -0.138 0.000 1.024 172 V CA -0.433 61.786 62.300 -0.135 0.000 0.861 172 V CB 1.523 33.267 31.823 -0.131 0.000 0.985 172 V HN 0.803 nan 8.190 nan 0.000 0.436 173 C N 4.754 124.071 119.300 0.028 0.000 2.493 173 C HA 0.827 5.711 4.460 0.707 0.000 0.326 173 C C 0.197 175.337 174.990 0.251 0.000 1.200 173 C CA -0.492 58.593 59.018 0.111 0.000 1.739 173 C CB 1.474 29.392 27.740 0.297 0.000 2.300 173 C HN 0.964 nan 8.230 nan 0.000 0.500 174 N N -0.456 118.402 118.700 0.263 0.000 3.261 174 N HA 0.511 5.675 4.740 0.707 0.000 0.248 174 N C -1.668 174.184 175.510 0.571 0.000 1.498 174 N CA -0.209 53.116 53.050 0.458 0.000 0.884 174 N CB 2.001 40.658 38.487 0.284 0.000 1.428 174 N HN 0.631 nan 8.380 nan 0.000 0.517 175 T N 0.926 115.855 114.554 0.625 0.000 2.876 175 T HA 0.461 5.235 4.350 0.707 0.000 0.289 175 T C -0.869 174.007 174.700 0.294 0.000 1.014 175 T CA -0.528 61.858 62.100 0.476 0.000 0.986 175 T CB 1.526 70.655 68.868 0.434 0.000 1.021 175 T HN 0.352 nan 8.240 nan 0.000 0.458 176 K N 3.167 123.534 120.400 -0.056 0.000 2.358 176 K HA 0.641 5.386 4.320 0.707 0.000 0.260 176 K C -1.390 175.081 176.600 -0.215 0.000 0.956 176 K CA -0.631 55.381 56.287 -0.457 0.000 0.834 176 K CB 0.683 32.488 32.500 -1.158 0.000 1.102 176 K HN 0.476 nan 8.250 nan 0.000 0.431 177 L N 4.206 125.342 121.223 -0.145 0.000 2.349 177 L HA 0.307 5.072 4.340 0.707 0.000 0.278 177 L C -0.631 176.185 176.870 -0.090 0.000 0.996 177 L CA -0.782 54.016 54.840 -0.071 0.000 0.825 177 L CB 1.822 43.878 42.059 -0.005 0.000 1.243 177 L HN 0.782 nan 8.230 nan 0.000 0.412 178 D N 2.374 122.725 120.400 -0.082 0.000 2.708 178 D HA -0.229 4.835 4.640 0.707 0.000 0.236 178 D C 0.298 176.537 176.300 -0.102 0.000 1.146 178 D CA 0.936 54.893 54.000 -0.073 0.000 0.662 178 D CB -0.891 39.884 40.800 -0.042 0.000 1.059 178 D HN 0.836 nan 8.370 nan 0.000 0.428 179 N N -0.786 117.815 118.700 -0.164 0.000 2.741 179 N HA -0.198 4.967 4.740 0.707 0.000 0.251 179 N C -1.225 174.149 175.510 -0.227 0.000 1.112 179 N CA 1.040 53.962 53.050 -0.212 0.000 0.750 179 N CB -0.515 37.894 38.487 -0.130 0.000 1.119 179 N HN 0.423 nan 8.380 nan 0.000 0.561 180 N N -0.198 118.366 118.700 -0.225 0.000 2.354 180 N HA 0.260 5.424 4.740 0.707 0.000 0.287 180 N C -0.438 174.971 175.510 -0.169 0.000 1.016 180 N CA -0.330 52.631 53.050 -0.148 0.000 0.871 180 N CB 0.485 38.949 38.487 -0.038 0.000 1.299 180 N HN 0.150 nan 8.380 nan 0.000 0.482 181 W N 0.961 122.262 121.300 0.001 0.000 2.190 181 W HA 0.386 5.180 4.660 0.223 0.000 0.330 181 W C 1.422 177.963 176.519 0.037 0.000 1.299 181 W CA -0.242 57.108 57.345 0.008 0.000 1.215 181 W CB 0.684 30.135 29.460 -0.014 0.000 1.147 181 W HN 0.490 nan 8.180 nan 0.000 0.563 182 G N 1.459 110.479 108.800 0.367 0.000 2.630 182 G HA2 0.265 4.649 3.960 0.707 0.000 0.223 182 G HA3 0.265 4.649 3.960 0.707 0.000 0.223 182 G C -0.779 174.251 174.900 0.217 0.000 1.434 182 G CA -0.965 44.279 45.100 0.240 0.000 1.057 182 G HN 0.475 nan 8.290 nan 0.000 0.570 183 R N 0.744 121.346 120.500 0.172 0.000 2.347 183 R HA 0.145 4.909 4.340 0.707 0.000 0.304 183 R C -0.335 176.061 176.300 0.160 0.000 1.072 183 R CA 0.074 56.254 56.100 0.133 0.000 0.980 183 R CB 0.218 30.575 30.300 0.095 0.000 0.986 183 R HN 0.519 nan 8.270 nan 0.000 0.448 184 E N 2.994 123.264 120.200 0.117 0.000 2.366 184 E HA 0.044 4.818 4.350 0.707 0.000 0.266 184 E C -0.699 175.977 176.600 0.127 0.000 1.051 184 E CA 0.066 56.537 56.400 0.118 0.000 0.884 184 E CB 1.060 30.784 29.700 0.040 0.000 1.006 184 E HN 0.499 nan 8.360 nan 0.000 0.417 185 E N 2.463 122.773 120.200 0.184 0.000 2.145 185 E HA 0.311 5.085 4.350 0.707 0.000 0.270 185 E C -0.682 175.995 176.600 0.128 0.000 0.906 185 E CA -0.464 56.038 56.400 0.170 0.000 0.761 185 E CB 1.597 31.458 29.700 0.268 0.000 1.116 185 E HN 0.184 nan 8.360 nan 0.000 0.408 186 R N 2.034 122.580 120.500 0.076 0.000 2.589 186 R HA 0.330 5.094 4.340 0.707 0.000 0.293 186 R C -0.758 175.567 176.300 0.043 0.000 0.963 186 R CA -0.848 55.276 56.100 0.040 0.000 0.905 186 R CB 1.590 31.899 30.300 0.015 0.000 1.144 186 R HN 0.281 nan 8.270 nan 0.000 0.459 187 Q N 0.676 120.496 119.800 0.032 0.000 2.290 187 Q HA 0.276 5.040 4.340 0.707 0.000 0.269 187 Q C -0.764 175.262 176.000 0.043 0.000 1.016 187 Q CA -0.164 55.663 55.803 0.040 0.000 0.754 187 Q CB 2.043 30.811 28.738 0.050 0.000 1.247 187 Q HN 0.564 nan 8.270 nan 0.000 0.451 188 S N 1.936 117.658 115.700 0.037 0.000 2.527 188 S HA 0.103 4.997 4.470 0.707 0.000 0.222 188 S C 0.291 174.935 174.600 0.074 0.000 0.985 188 S CA -0.026 58.197 58.200 0.040 0.000 0.921 188 S CB 0.324 63.529 63.200 0.009 0.000 0.772 188 S HN 0.537 nan 8.310 nan 0.000 0.529 189 V N 2.619 122.570 119.914 0.063 0.000 2.529 189 V HA 0.142 4.686 4.120 0.707 0.000 0.292 189 V C -0.548 175.614 176.094 0.114 0.000 1.028 189 V CA 0.459 62.797 62.300 0.063 0.000 1.074 189 V CB 0.172 32.007 31.823 0.020 0.000 0.958 189 V HN 0.388 nan 8.190 nan 0.000 0.481 190 F N 8.361 128.268 119.950 -0.072 0.000 2.771 190 F HA 0.505 5.453 4.527 0.702 0.000 0.365 190 F C -1.426 174.307 175.800 -0.111 0.000 1.169 190 F CA -1.733 56.217 58.000 -0.085 0.000 1.093 190 F CB 2.062 40.998 39.000 -0.107 0.000 1.363 190 F HN 0.434 nan 8.300 nan 0.000 0.496 191 P HA 0.015 nan 4.420 nan 0.000 0.236 191 P C -0.043 176.965 177.300 -0.487 0.000 1.177 191 P CA 0.552 63.403 63.100 -0.415 0.000 0.773 191 P CB 0.041 31.433 31.700 -0.514 0.000 0.878 192 F N 1.090 120.824 119.950 -0.360 0.000 2.382 192 F HA 0.374 5.325 4.527 0.707 0.000 0.331 192 F C 1.157 177.095 175.800 0.231 0.000 1.121 192 F CA -0.048 57.867 58.000 -0.141 0.000 1.183 192 F CB 0.587 39.348 39.000 -0.398 0.000 1.207 192 F HN -0.243 nan 8.300 nan 0.000 0.555 193 E N 0.596 121.106 120.200 0.516 0.000 2.290 193 E HA 0.206 4.980 4.350 0.707 0.000 0.274 193 E C -1.089 175.744 176.600 0.390 0.000 0.889 193 E CA -0.681 55.995 56.400 0.459 0.000 0.760 193 E CB 2.082 31.939 29.700 0.263 0.000 1.206 193 E HN 0.429 nan 8.360 nan 0.000 0.419 194 S N 0.333 116.215 115.700 0.304 0.000 2.558 194 S HA 0.244 5.138 4.470 0.707 0.000 0.293 194 S C 1.288 175.942 174.600 0.089 0.000 1.292 194 S CA 1.294 59.535 58.200 0.068 0.000 1.063 194 S CB 0.312 63.495 63.200 -0.030 0.000 0.831 194 S HN 0.848 nan 8.310 nan 0.000 0.499 195 G N 2.696 111.534 108.800 0.063 0.000 2.179 195 G HA2 -0.238 4.147 3.960 0.707 0.000 0.260 195 G HA3 -0.238 4.147 3.960 0.707 0.000 0.260 195 G C -0.116 174.841 174.900 0.094 0.000 0.977 195 G CA 0.231 45.369 45.100 0.063 0.000 0.641 195 G HN 0.600 nan 8.290 nan 0.000 0.533 196 K N 1.233 121.725 120.400 0.152 0.000 2.203 196 K HA 0.518 5.262 4.320 0.707 0.000 0.251 196 K C -2.618 174.103 176.600 0.201 0.000 0.944 196 K CA -2.020 54.359 56.287 0.152 0.000 0.829 196 K CB 2.589 35.185 32.500 0.160 0.000 1.125 196 K HN 0.020 nan 8.250 nan 0.000 0.430 197 P HA 0.102 nan 4.420 nan 0.000 0.275 197 P C -1.063 176.296 177.300 0.098 0.000 1.227 197 P CA -0.098 63.013 63.100 0.018 0.000 0.781 197 P CB 0.260 31.931 31.700 -0.048 0.000 0.906 198 F N -0.448 119.554 119.950 0.086 0.000 2.629 198 F HA 0.788 5.742 4.527 0.712 0.000 0.316 198 F C -0.846 174.996 175.800 0.071 0.000 1.081 198 F CA -1.566 56.489 58.000 0.091 0.000 0.954 198 F CB 2.042 41.181 39.000 0.232 0.000 1.337 198 F HN 0.154 nan 8.300 nan 0.000 0.474 199 K N 2.663 123.208 120.400 0.242 0.000 2.507 199 K HA 0.655 5.399 4.320 0.707 0.000 0.252 199 K C -1.995 174.777 176.600 0.287 0.000 0.943 199 K CA -0.503 55.885 56.287 0.169 0.000 0.808 199 K CB 1.557 34.090 32.500 0.055 0.000 1.142 199 K HN 0.850 nan 8.250 nan 0.000 0.426 200 I N 3.891 124.660 120.570 0.331 0.000 2.378 200 I HA 0.238 4.833 4.170 0.707 0.000 0.291 200 I C -0.499 175.695 176.117 0.128 0.000 0.992 200 I CA -0.724 60.704 61.300 0.212 0.000 1.154 200 I CB 1.961 40.083 38.000 0.203 0.000 1.315 200 I HN 0.510 nan 8.210 nan 0.000 0.448 201 Q N 5.344 125.196 119.800 0.087 0.000 2.333 201 Q HA 0.528 5.292 4.340 0.707 0.000 0.268 201 Q C -1.263 174.799 176.000 0.104 0.000 1.007 201 Q CA -0.651 55.212 55.803 0.100 0.000 0.810 201 Q CB 3.026 31.817 28.738 0.089 0.000 1.264 201 Q HN 0.411 nan 8.270 nan 0.000 0.452 202 V N 4.011 124.019 119.914 0.156 0.000 2.334 202 V HA 0.305 4.849 4.120 0.707 0.000 0.281 202 V C -0.815 175.395 176.094 0.193 0.000 1.016 202 V CA -0.716 61.696 62.300 0.187 0.000 0.832 202 V CB 1.271 33.257 31.823 0.271 0.000 0.999 202 V HN 0.558 nan 8.190 nan 0.000 0.439 203 L N 7.024 128.344 121.223 0.162 0.000 2.272 203 L HA 0.579 5.343 4.340 0.707 0.000 0.289 203 L C -0.144 176.774 176.870 0.081 0.000 1.032 203 L CA 0.088 54.999 54.840 0.120 0.000 0.810 203 L CB 1.664 43.782 42.059 0.098 0.000 1.205 203 L HN 0.428 nan 8.230 nan 0.000 0.422 204 V N 5.715 125.649 119.914 0.034 0.000 2.455 204 V HA 0.332 4.876 4.120 0.707 0.000 0.273 204 V C 0.394 176.413 176.094 -0.125 0.000 1.045 204 V CA -0.421 61.818 62.300 -0.103 0.000 0.976 204 V CB 0.509 32.260 31.823 -0.120 0.000 0.993 204 V HN 0.735 nan 8.190 nan 0.000 0.475 205 E N 5.915 125.985 120.200 -0.217 0.000 2.281 205 E HA 0.370 5.144 4.350 0.707 0.000 0.257 205 E C -1.846 174.606 176.600 -0.247 0.000 0.971 205 E CA -1.925 54.307 56.400 -0.279 0.000 0.839 205 E CB 1.413 30.809 29.700 -0.506 0.000 1.238 205 E HN 0.245 nan 8.360 nan 0.000 0.412 206 P HA -0.113 nan 4.420 nan 0.000 0.216 206 P C 0.316 177.572 177.300 -0.075 0.000 1.150 206 P CA 1.417 64.433 63.100 -0.139 0.000 0.837 206 P CB 0.329 31.957 31.700 -0.120 0.000 0.786 207 D N -2.958 117.297 120.400 -0.241 0.000 2.441 207 D HA 0.071 5.135 4.640 0.707 0.000 0.210 207 D C 0.567 176.616 176.300 -0.419 0.000 1.102 207 D CA 0.341 54.248 54.000 -0.155 0.000 0.840 207 D CB 0.253 41.009 40.800 -0.074 0.000 0.990 207 D HN 0.412 nan 8.370 nan 0.000 0.505 208 H N -2.708 115.982 119.070 -0.634 0.000 3.003 208 H HA 0.243 5.220 4.556 0.702 0.000 0.327 208 H C -1.311 173.573 175.328 -0.740 0.000 1.353 208 H CA -0.785 54.741 56.048 -0.869 0.000 1.142 208 H CB -0.053 29.493 29.762 -0.360 0.000 1.864 208 H HN -0.309 nan 8.280 nan 0.000 0.529 209 F N 1.208 120.951 119.950 -0.345 0.000 2.404 209 F HA 0.356 5.336 4.527 0.755 0.000 0.345 209 F C 0.762 176.540 175.800 -0.036 0.000 1.110 209 F CA -0.267 57.587 58.000 -0.243 0.000 1.130 209 F CB 1.470 40.098 39.000 -0.621 0.000 1.129 209 F HN 0.340 nan 8.300 nan 0.000 0.500 210 K N 3.233 123.779 120.400 0.244 0.000 2.274 210 K HA 0.666 5.410 4.320 0.707 0.000 0.262 210 K C -1.701 175.015 176.600 0.194 0.000 0.961 210 K CA -0.529 55.910 56.287 0.254 0.000 0.833 210 K CB 1.357 34.026 32.500 0.281 0.000 1.102 210 K HN 0.483 nan 8.250 nan 0.000 0.436 211 V N 2.961 122.960 119.914 0.141 0.000 2.459 211 V HA 0.676 5.220 4.120 0.707 0.000 0.295 211 V C -0.480 175.612 176.094 -0.004 0.000 1.029 211 V CA -0.841 61.492 62.300 0.055 0.000 0.874 211 V CB 1.335 33.160 31.823 0.005 0.000 0.985 211 V HN 0.919 nan 8.190 nan 0.000 0.438 212 A N 4.364 127.197 122.820 0.021 0.000 2.365 212 A HA 0.917 5.661 4.320 0.707 0.000 0.318 212 A C -1.066 176.512 177.584 -0.010 0.000 1.091 212 A CA -0.593 51.449 52.037 0.008 0.000 0.763 212 A CB 1.911 20.953 19.000 0.069 0.000 1.248 212 A HN 0.655 nan 8.150 nan 0.000 0.442 213 V N 2.733 122.614 119.914 -0.056 0.000 2.487 213 V HA 0.352 4.897 4.120 0.707 0.000 0.298 213 V C -0.352 175.696 176.094 -0.077 0.000 1.028 213 V CA -0.772 61.475 62.300 -0.089 0.000 0.860 213 V CB 1.377 33.017 31.823 -0.304 0.000 0.991 213 V HN 0.985 nan 8.190 nan 0.000 0.427 214 N N 3.861 122.550 118.700 -0.018 0.000 2.725 214 N HA -0.192 4.972 4.740 0.707 0.000 0.251 214 N C 0.314 175.821 175.510 -0.006 0.000 1.031 214 N CA 1.200 54.245 53.050 -0.009 0.000 0.720 214 N CB -0.937 37.530 38.487 -0.033 0.000 0.930 214 N HN 0.958 nan 8.380 nan 0.000 0.543 215 D N -3.865 116.541 120.400 0.010 0.000 3.046 215 D HA -0.213 4.851 4.640 0.707 0.000 0.210 215 D C 0.134 176.450 176.300 0.026 0.000 1.124 215 D CA 1.679 55.692 54.000 0.021 0.000 0.986 215 D CB -1.274 39.537 40.800 0.018 0.000 1.118 215 D HN 0.743 nan 8.370 nan 0.000 0.416 216 A N 0.257 123.084 122.820 0.011 0.000 2.318 216 A HA 0.498 5.242 4.320 0.707 0.000 0.324 216 A C -0.146 177.458 177.584 0.034 0.000 1.170 216 A CA -0.519 51.532 52.037 0.024 0.000 0.810 216 A CB 1.022 20.018 19.000 -0.006 0.000 1.198 216 A HN 0.219 nan 8.150 nan 0.000 0.484 217 H N 1.750 120.822 119.070 0.002 0.000 3.034 217 H HA 0.200 5.181 4.556 0.708 0.000 0.324 217 H C 0.462 175.797 175.328 0.012 0.000 1.015 217 H CA 0.671 56.726 56.048 0.012 0.000 1.429 217 H CB 0.645 30.413 29.762 0.010 0.000 1.429 217 H HN 0.572 nan 8.280 nan 0.000 0.585 218 L N 4.922 125.721 121.223 -0.706 0.000 2.519 218 L HA 0.316 5.081 4.340 0.707 0.000 0.194 218 L C -0.926 175.671 176.870 -0.454 0.000 1.072 218 L CA 0.971 55.564 54.840 -0.411 0.000 0.845 218 L CB 0.135 42.110 42.059 -0.141 0.000 1.138 218 L HN 0.706 nan 8.230 nan 0.000 0.487 219 L N -2.867 118.073 121.223 -0.473 0.000 2.838 219 L HA 0.598 5.362 4.340 0.707 0.000 0.266 219 L C -1.427 175.468 176.870 0.042 0.000 1.040 219 L CA -0.724 54.052 54.840 -0.107 0.000 0.906 219 L CB 1.364 43.482 42.059 0.098 0.000 1.501 219 L HN 0.061 nan 8.230 nan 0.000 0.407 220 Q N 0.184 120.035 119.800 0.084 0.000 2.387 220 Q HA 0.593 5.357 4.340 0.707 0.000 0.273 220 Q C -2.000 174.029 176.000 0.049 0.000 1.089 220 Q CA -0.651 55.151 55.803 -0.002 0.000 0.824 220 Q CB 3.177 31.716 28.738 -0.332 0.000 1.367 220 Q HN 0.691 nan 8.270 nan 0.000 0.443 221 Y N 1.447 121.658 120.300 -0.149 0.000 2.327 221 Y HA 0.322 5.361 4.550 0.816 0.000 0.325 221 Y C -0.969 174.836 175.900 -0.157 0.000 0.999 221 Y CA -0.848 57.154 58.100 -0.164 0.000 1.195 221 Y CB 1.121 39.322 38.460 -0.430 0.000 1.132 221 Y HN 0.651 nan 8.280 nan 0.000 0.455 222 N N 3.787 122.252 118.700 -0.391 0.000 2.458 222 N HA 0.019 5.183 4.740 0.707 0.000 0.258 222 N C -0.801 174.553 175.510 -0.261 0.000 1.219 222 N CA 0.222 53.091 53.050 -0.301 0.000 0.902 222 N CB 0.276 38.631 38.487 -0.219 0.000 1.076 222 N HN 0.517 nan 8.380 nan 0.000 0.455 223 H N 2.977 122.023 119.070 -0.041 0.000 3.091 223 H HA 0.042 5.015 4.556 0.697 0.000 0.289 223 H C 0.913 176.263 175.328 0.036 0.000 0.995 223 H CA 0.616 56.678 56.048 0.024 0.000 1.461 223 H CB 0.669 30.389 29.762 -0.070 0.000 1.510 223 H HN 0.536 nan 8.280 nan 0.000 0.546 224 R N 2.024 122.677 120.500 0.255 0.000 2.123 224 R HA 0.120 4.884 4.340 0.707 0.000 0.209 224 R C 0.304 176.709 176.300 0.175 0.000 1.078 224 R CA 0.170 56.376 56.100 0.176 0.000 1.028 224 R CB 0.564 30.981 30.300 0.194 0.000 0.939 224 R HN 0.173 nan 8.270 nan 0.000 0.463 225 V N 3.312 123.363 119.914 0.228 0.000 2.455 225 V HA 0.047 4.591 4.120 0.707 0.000 0.273 225 V C 0.838 176.989 176.094 0.094 0.000 1.045 225 V CA 0.176 62.571 62.300 0.159 0.000 0.976 225 V CB 1.480 33.422 31.823 0.198 0.000 0.993 225 V HN 0.196 nan 8.190 nan 0.000 0.475 226 K N 3.090 123.514 120.400 0.040 0.000 2.323 226 K HA 0.127 4.871 4.320 0.707 0.000 0.197 226 K C 0.536 177.104 176.600 -0.054 0.000 1.043 226 K CA 0.314 56.590 56.287 -0.018 0.000 0.997 226 K CB 0.238 32.737 32.500 -0.002 0.000 0.807 226 K HN 0.463 nan 8.250 nan 0.000 0.497 227 K N 2.377 122.765 120.400 -0.020 0.000 2.187 227 K HA 0.220 4.964 4.320 0.707 0.000 0.242 227 K C 1.086 177.666 176.600 -0.033 0.000 1.179 227 K CA -0.169 56.103 56.287 -0.026 0.000 1.097 227 K CB 0.032 32.531 32.500 -0.001 0.000 1.634 227 K HN -0.032 nan 8.250 nan 0.000 0.335 228 L N 1.033 122.200 121.223 -0.095 0.000 2.079 228 L HA -0.261 4.503 4.340 0.707 0.000 0.210 228 L C 1.835 178.679 176.870 -0.043 0.000 1.081 228 L CA 1.599 56.371 54.840 -0.112 0.000 0.752 228 L CB -0.651 41.265 42.059 -0.239 0.000 0.896 228 L HN 0.676 nan 8.230 nan 0.000 0.433 229 N N -0.390 118.284 118.700 -0.042 0.000 2.571 229 N HA -0.143 5.022 4.740 0.707 0.000 0.189 229 N C 1.083 176.593 175.510 -0.000 0.000 1.154 229 N CA 0.303 53.339 53.050 -0.023 0.000 0.907 229 N CB 0.050 38.520 38.487 -0.030 0.000 0.977 229 N HN 0.483 nan 8.380 nan 0.000 0.449 230 E N 0.278 120.487 120.200 0.015 0.000 2.526 230 E HA 0.218 4.992 4.350 0.707 0.000 0.208 230 E C -0.173 176.463 176.600 0.061 0.000 0.997 230 E CA -0.202 56.216 56.400 0.030 0.000 0.961 230 E CB 0.608 30.323 29.700 0.025 0.000 1.030 230 E HN 0.457 nan 8.360 nan 0.000 0.483 231 I N 1.992 122.616 120.570 0.091 0.000 2.227 231 I HA 0.048 4.642 4.170 0.707 0.000 0.297 231 I C 0.409 176.615 176.117 0.148 0.000 1.173 231 I CA 0.136 61.533 61.300 0.162 0.000 1.356 231 I CB 0.569 38.720 38.000 0.251 0.000 1.485 231 I HN -0.078 nan 8.210 nan 0.000 0.604 232 S N 4.702 120.462 115.700 0.100 0.000 2.582 232 S HA 0.274 5.168 4.470 0.707 0.000 0.234 232 S C 0.154 174.790 174.600 0.060 0.000 0.961 232 S CA -0.288 57.952 58.200 0.066 0.000 0.953 232 S CB -0.093 63.129 63.200 0.037 0.000 0.800 232 S HN 0.526 nan 8.310 nan 0.000 0.471 233 K N 1.072 121.518 120.400 0.076 0.000 2.557 233 K HA 0.413 5.157 4.320 0.707 0.000 0.261 233 K C -1.946 174.646 176.600 -0.012 0.000 0.932 233 K CA -0.744 55.561 56.287 0.031 0.000 0.829 233 K CB 2.151 34.654 32.500 0.004 0.000 1.358 233 K HN 0.013 nan 8.250 nan 0.000 0.430 234 L N 1.148 122.319 121.223 -0.087 0.000 2.319 234 L HA 0.595 5.359 4.340 0.707 0.000 0.281 234 L C -0.450 176.313 176.870 -0.179 0.000 1.005 234 L CA 0.163 54.822 54.840 -0.302 0.000 0.828 234 L CB 1.605 43.403 42.059 -0.435 0.000 1.227 234 L HN 0.723 nan 8.230 nan 0.000 0.415 235 G N 5.972 114.667 108.800 -0.175 0.000 2.332 235 G HA2 0.621 5.005 3.960 0.707 0.000 0.310 235 G HA3 0.621 5.005 3.960 0.707 0.000 0.310 235 G C -0.855 173.999 174.900 -0.078 0.000 1.123 235 G CA -0.439 44.613 45.100 -0.079 0.000 0.873 235 G HN 0.618 nan 8.290 nan 0.000 0.460 236 I N 2.107 122.680 120.570 0.006 0.000 2.418 236 I HA 0.455 5.049 4.170 0.707 0.000 0.287 236 I C 0.091 176.232 176.117 0.039 0.000 1.008 236 I CA -0.463 60.845 61.300 0.014 0.000 1.104 236 I CB 2.060 40.097 38.000 0.063 0.000 1.264 236 I HN 0.626 nan 8.210 nan 0.000 0.438 237 S N 3.710 119.416 115.700 0.009 0.000 2.671 237 S HA 1.016 5.910 4.470 0.707 0.000 0.277 237 S C -0.267 174.328 174.600 -0.008 0.000 1.165 237 S CA -0.287 57.922 58.200 0.015 0.000 0.822 237 S CB 2.126 65.338 63.200 0.020 0.000 1.150 237 S HN 1.317 nan 8.310 nan 0.000 0.479 238 G N 0.495 109.293 108.800 -0.004 0.000 2.466 238 G HA2 0.042 4.426 3.960 0.707 0.000 0.316 238 G HA3 0.042 4.426 3.960 0.707 0.000 0.316 238 G C -1.669 173.217 174.900 -0.024 0.000 1.270 238 G CA -0.320 44.767 45.100 -0.022 0.000 0.982 238 G HN 0.802 nan 8.290 nan 0.000 0.506 239 D N 1.420 121.790 120.400 -0.051 0.000 2.801 239 D HA 0.384 5.449 4.640 0.707 0.000 0.232 239 D C 0.874 177.147 176.300 -0.045 0.000 1.128 239 D CA 0.890 54.848 54.000 -0.070 0.000 1.003 239 D CB -0.573 40.144 40.800 -0.139 0.000 1.110 239 D HN 0.759 nan 8.370 nan 0.000 0.477 240 I N -3.303 117.275 120.570 0.013 0.000 2.969 240 I HA 0.480 5.074 4.170 0.707 0.000 0.307 240 I C -0.975 175.179 176.117 0.061 0.000 1.149 240 I CA -1.119 60.233 61.300 0.087 0.000 1.008 240 I CB 2.745 40.870 38.000 0.208 0.000 1.232 240 I HN -0.387 nan 8.210 nan 0.000 0.435 241 D N 4.030 124.468 120.400 0.063 0.000 2.329 241 D HA 0.427 5.492 4.640 0.707 0.000 0.232 241 D C -0.865 175.430 176.300 -0.009 0.000 1.088 241 D CA -0.027 53.981 54.000 0.012 0.000 0.835 241 D CB 2.222 43.018 40.800 -0.006 0.000 1.078 241 D HN 0.397 nan 8.370 nan 0.000 0.495 242 L N 2.452 123.654 121.223 -0.034 0.000 2.276 242 L HA 0.274 5.038 4.340 0.707 0.000 0.286 242 L C 1.057 177.840 176.870 -0.144 0.000 1.061 242 L CA 0.322 55.110 54.840 -0.086 0.000 0.807 242 L CB 1.358 43.352 42.059 -0.107 0.000 1.177 242 L HN 0.272 nan 8.230 nan 0.000 0.429 243 T N 1.471 115.921 114.554 -0.174 0.000 3.033 243 T HA 0.200 4.974 4.350 0.707 0.000 0.248 243 T C 0.189 174.785 174.700 -0.173 0.000 1.040 243 T CA 0.774 62.776 62.100 -0.163 0.000 1.133 243 T CB 0.003 68.770 68.868 -0.168 0.000 0.895 243 T HN 0.755 nan 8.240 nan 0.000 0.465 244 S N -0.292 115.292 115.700 -0.193 0.000 2.595 244 S HA 0.751 5.645 4.470 0.707 0.000 0.270 244 S C -1.935 172.554 174.600 -0.185 0.000 1.145 244 S CA -0.783 57.302 58.200 -0.191 0.000 0.825 244 S CB 1.788 64.909 63.200 -0.132 0.000 1.107 244 S HN 0.453 nan 8.310 nan 0.000 0.461 245 A N 0.976 123.691 122.820 -0.176 0.000 2.466 245 A HA 0.891 5.636 4.320 0.707 0.000 0.284 245 A C -0.300 177.252 177.584 -0.052 0.000 1.049 245 A CA -0.008 51.976 52.037 -0.088 0.000 0.760 245 A CB 0.812 19.758 19.000 -0.091 0.000 1.274 245 A HN 2.253 nan 8.150 nan 0.000 0.412 246 S N 0.838 116.516 115.700 -0.036 0.000 2.672 246 S HA 0.931 5.825 4.470 0.707 0.000 0.271 246 S C -1.014 173.554 174.600 -0.053 0.000 1.171 246 S CA -0.574 57.533 58.200 -0.156 0.000 0.817 246 S CB 1.204 64.298 63.200 -0.177 0.000 1.150 246 S HN 1.834 nan 8.310 nan 0.000 0.478 247 Y N -1.818 118.530 120.300 0.080 0.000 2.588 247 Y HA 0.914 5.887 4.550 0.705 0.000 0.343 247 Y C -0.378 175.564 175.900 0.069 0.000 1.065 247 Y CA -0.877 57.277 58.100 0.091 0.000 1.038 247 Y CB 1.330 39.859 38.460 0.115 0.000 1.297 247 Y HN 0.954 nan 8.280 nan 0.000 0.467 248 T N 2.248 116.980 114.554 0.297 0.000 2.853 248 T HA 0.574 5.348 4.350 0.707 0.000 0.311 248 T C -1.517 173.278 174.700 0.160 0.000 1.307 248 T CA -0.872 61.349 62.100 0.201 0.000 1.019 248 T CB 0.973 69.905 68.868 0.107 0.000 1.264 248 T HN 0.646 nan 8.240 nan 0.000 0.497 249 M N 4.023 123.692 119.600 0.115 0.000 2.209 249 M HA 0.507 5.411 4.480 0.707 0.000 0.355 249 M C 0.182 176.517 176.300 0.058 0.000 1.171 249 M CA -0.725 54.621 55.300 0.076 0.000 1.069 249 M CB 0.367 33.002 32.600 0.057 0.000 1.622 249 M HN 0.643 nan 8.290 nan 0.000 0.459 250 I N 0.000 120.599 120.570 0.048 0.000 2.984 250 I HA 0.000 4.594 4.170 0.707 0.000 0.288 250 I CA 0.000 61.322 61.300 0.037 0.000 1.566 250 I CB 0.000 38.024 38.000 0.040 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494