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 1kjl_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 0.000 177.268 177.300 -0.054 0.000 1.155 113 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 113 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 114 L N 1.025 122.192 121.223 -0.092 0.000 2.344 114 L HA 0.571 5.396 4.340 0.808 0.000 0.272 114 L C 0.188 177.061 176.870 0.005 0.000 1.035 114 L CA -1.308 53.481 54.840 -0.084 0.000 0.807 114 L CB 0.889 42.719 42.059 -0.382 0.000 1.237 114 L HN 0.268 nan 8.230 nan 0.000 0.442 115 I N 2.294 122.937 120.570 0.122 0.000 2.474 115 I HA 0.215 4.870 4.170 0.808 0.000 0.287 115 I C 0.158 176.368 176.117 0.155 0.000 1.048 115 I CA -0.202 61.166 61.300 0.114 0.000 1.383 115 I CB 1.534 39.597 38.000 0.106 0.000 1.412 115 I HN 0.202 nan 8.210 nan 0.000 0.531 116 V N 7.493 127.462 119.914 0.091 0.000 2.513 116 V HA 0.370 4.974 4.120 0.808 0.000 0.299 116 V C -1.946 174.186 176.094 0.063 0.000 1.035 116 V CA -1.478 60.877 62.300 0.092 0.000 0.889 116 V CB 1.485 33.342 31.823 0.057 0.000 0.988 116 V HN 0.671 nan 8.190 nan 0.000 0.440 117 P HA 0.250 nan 4.420 nan 0.000 0.271 117 P C -1.422 175.948 177.300 0.116 0.000 1.218 117 P CA -0.056 63.088 63.100 0.074 0.000 0.780 117 P CB 0.230 31.953 31.700 0.038 0.000 0.901 118 Y N 1.822 122.114 120.300 -0.012 0.000 2.393 118 Y HA 0.429 5.461 4.550 0.804 0.000 0.341 118 Y C -0.302 175.585 175.900 -0.022 0.000 0.988 118 Y CA -1.085 57.007 58.100 -0.013 0.000 1.078 118 Y CB 1.584 40.036 38.460 -0.012 0.000 1.203 118 Y HN 0.316 nan 8.280 nan 0.000 0.453 119 N N 5.101 123.493 118.700 -0.514 0.000 2.424 119 N HA 0.353 5.578 4.740 0.808 0.000 0.271 119 N C -2.073 173.178 175.510 -0.432 0.000 0.985 119 N CA -0.542 52.306 53.050 -0.336 0.000 0.921 119 N CB 0.994 39.340 38.487 -0.234 0.000 1.149 119 N HN 0.642 nan 8.380 nan 0.000 0.492 120 L N 5.873 127.035 121.223 -0.102 0.000 2.295 120 L HA 0.675 5.500 4.340 0.808 0.000 0.281 120 L C -2.577 174.339 176.870 0.076 0.000 1.018 120 L CA -2.019 52.862 54.840 0.068 0.000 0.841 120 L CB 1.075 43.286 42.059 0.254 0.000 1.218 120 L HN 0.515 nan 8.230 nan 0.000 0.424 121 P HA 0.169 nan 4.420 nan 0.000 0.268 121 P C -1.042 176.342 177.300 0.139 0.000 1.205 121 P CA 0.213 63.360 63.100 0.078 0.000 0.771 121 P CB 0.538 32.277 31.700 0.066 0.000 0.858 122 L N 4.816 126.073 121.223 0.056 0.000 2.387 122 L HA 0.350 5.175 4.340 0.808 0.000 0.259 122 L C -2.332 174.498 176.870 -0.067 0.000 1.050 122 L CA -2.344 52.459 54.840 -0.062 0.000 0.922 122 L CB 1.305 43.373 42.059 0.014 0.000 1.280 122 L HN 0.119 nan 8.230 nan 0.000 0.449 123 P HA 0.060 nan 4.420 nan 0.000 0.261 123 P C 0.997 178.269 177.300 -0.045 0.000 1.203 123 P CA 0.634 63.716 63.100 -0.030 0.000 0.767 123 P CB 0.812 32.518 31.700 0.010 0.000 0.785 124 G N 2.620 111.408 108.800 -0.020 0.000 2.148 124 G HA2 0.013 4.458 3.960 0.808 0.000 0.254 124 G HA3 0.013 4.458 3.960 0.808 0.000 0.254 124 G C 0.596 175.482 174.900 -0.022 0.000 0.981 124 G CA 0.288 45.377 45.100 -0.020 0.000 0.670 124 G HN 0.992 nan 8.290 nan 0.000 0.528 125 G N -2.334 106.458 108.800 -0.014 0.000 2.693 125 G HA2 0.263 4.708 3.960 0.808 0.000 0.226 125 G HA3 0.263 4.708 3.960 0.808 0.000 0.226 125 G C 0.557 175.453 174.900 -0.005 0.000 1.354 125 G CA 1.157 46.263 45.100 0.009 0.000 0.873 125 G HN 2.090 nan 8.290 nan 0.000 0.562 126 V N -2.861 117.068 119.914 0.024 0.000 3.211 126 V HA 0.946 5.551 4.120 0.808 0.000 0.319 126 V C 0.558 176.621 176.094 -0.052 0.000 1.096 126 V CA -0.055 62.251 62.300 0.010 0.000 1.029 126 V CB 1.449 33.330 31.823 0.097 0.000 1.137 126 V HN 2.403 nan 8.190 nan 0.000 0.453 127 V N 1.307 121.183 119.914 -0.063 0.000 3.167 127 V HA 0.579 5.184 4.120 0.808 0.000 0.293 127 V C -2.836 173.210 176.094 -0.080 0.000 1.379 127 V CA -1.771 60.478 62.300 -0.084 0.000 1.019 127 V CB 2.729 34.517 31.823 -0.058 0.000 1.115 127 V HN 0.972 nan 8.190 nan 0.000 0.442 128 P HA 0.358 nan 4.420 nan 0.000 0.266 128 P C -0.096 177.177 177.300 -0.045 0.000 1.195 128 P CA 0.541 63.591 63.100 -0.083 0.000 0.768 128 P CB 0.229 31.875 31.700 -0.090 0.000 0.838 129 R N -1.362 119.121 120.500 -0.028 0.000 3.584 129 R HA -0.170 4.655 4.340 0.808 0.000 0.488 129 R C 0.305 176.622 176.300 0.028 0.000 0.869 129 R CA 0.432 56.532 56.100 -0.000 0.000 1.325 129 R CB -2.130 28.169 30.300 -0.002 0.000 2.015 129 R HN 0.457 nan 8.270 nan 0.000 0.489 130 M N 1.950 121.569 119.600 0.031 0.000 2.146 130 M HA 0.345 5.310 4.480 0.808 0.000 0.357 130 M C -0.730 175.640 176.300 0.116 0.000 1.261 130 M CA -0.441 54.901 55.300 0.070 0.000 1.106 130 M CB 0.804 33.432 32.600 0.046 0.000 1.612 130 M HN 0.154 nan 8.290 nan 0.000 0.470 131 L N 6.985 128.298 121.223 0.149 0.000 2.325 131 L HA 0.610 5.435 4.340 0.808 0.000 0.281 131 L C -1.622 175.383 176.870 0.225 0.000 1.004 131 L CA -0.208 54.731 54.840 0.166 0.000 0.823 131 L CB 1.391 43.525 42.059 0.124 0.000 1.236 131 L HN 0.710 nan 8.230 nan 0.000 0.415 132 I N 4.124 124.847 120.570 0.255 0.000 2.377 132 I HA 0.515 5.170 4.170 0.808 0.000 0.293 132 I C -0.077 176.160 176.117 0.200 0.000 0.987 132 I CA 0.095 61.567 61.300 0.287 0.000 1.185 132 I CB 1.961 40.201 38.000 0.400 0.000 1.341 132 I HN 0.561 nan 8.210 nan 0.000 0.455 133 T N 6.615 121.257 114.554 0.147 0.000 2.812 133 T HA 0.610 5.444 4.350 0.808 0.000 0.282 133 T C -0.498 174.245 174.700 0.070 0.000 0.990 133 T CA -0.353 61.805 62.100 0.098 0.000 0.960 133 T CB 1.052 69.956 68.868 0.061 0.000 0.948 133 T HN 0.123 nan 8.240 nan 0.000 0.438 134 I N 4.131 124.754 120.570 0.088 0.000 2.436 134 I HA 0.471 5.125 4.170 0.808 0.000 0.289 134 I C -0.439 175.702 176.117 0.040 0.000 1.010 134 I CA -0.912 60.433 61.300 0.074 0.000 1.098 134 I CB 1.467 39.562 38.000 0.157 0.000 1.266 134 I HN 0.507 nan 8.210 nan 0.000 0.434 135 L N 5.286 126.441 121.223 -0.112 0.000 2.346 135 L HA 0.918 5.743 4.340 0.808 0.000 0.276 135 L C 0.360 176.929 176.870 -0.502 0.000 1.006 135 L CA -0.265 54.399 54.840 -0.293 0.000 0.817 135 L CB 2.207 44.145 42.059 -0.202 0.000 1.272 135 L HN 0.807 nan 8.230 nan 0.000 0.421 136 G N 0.955 109.121 108.800 -1.057 0.000 2.548 136 G HA2 0.586 5.031 3.960 0.808 0.000 0.301 136 G HA3 0.586 5.031 3.960 0.808 0.000 0.301 136 G C -1.619 172.737 174.900 -0.908 0.000 1.349 136 G CA -0.318 44.269 45.100 -0.856 0.000 0.792 136 G HN 0.317 nan 8.290 nan 0.000 0.481 137 T N 0.272 114.668 114.554 -0.264 0.000 2.881 137 T HA 0.522 5.357 4.350 0.808 0.000 0.290 137 T C -0.130 174.716 174.700 0.243 0.000 1.000 137 T CA -0.330 61.783 62.100 0.023 0.000 0.978 137 T CB 1.771 70.633 68.868 -0.009 0.000 0.997 137 T HN 0.528 nan 8.240 nan 0.000 0.443 138 V N 4.157 124.286 119.914 0.359 0.000 2.637 138 V HA 0.170 4.775 4.120 0.808 0.000 0.296 138 V C 0.894 177.017 176.094 0.048 0.000 1.046 138 V CA -0.344 62.074 62.300 0.197 0.000 1.066 138 V CB 0.274 32.202 31.823 0.175 0.000 0.968 138 V HN 0.730 nan 8.190 nan 0.000 0.483 139 K N 5.174 125.554 120.400 -0.032 0.000 2.276 139 K HA 0.231 5.035 4.320 0.808 0.000 0.259 139 K C -2.367 174.179 176.600 -0.091 0.000 1.001 139 K CA -1.211 55.043 56.287 -0.056 0.000 0.927 139 K CB 0.135 32.593 32.500 -0.071 0.000 0.969 139 K HN 0.422 nan 8.250 nan 0.000 0.490 140 P HA 0.040 nan 4.420 nan 0.000 0.271 140 P C -0.973 176.271 177.300 -0.093 0.000 1.218 140 P CA 0.082 63.147 63.100 -0.058 0.000 0.780 140 P CB 0.226 31.907 31.700 -0.031 0.000 0.901 141 N N -1.370 117.272 118.700 -0.096 0.000 2.725 141 N HA -0.200 5.024 4.740 0.808 0.000 0.249 141 N C -0.078 175.326 175.510 -0.177 0.000 1.103 141 N CA 0.233 53.221 53.050 -0.104 0.000 0.707 141 N CB -1.543 36.905 38.487 -0.064 0.000 1.043 141 N HN 0.560 nan 8.380 nan 0.000 0.553 142 A N 0.095 122.715 122.820 -0.333 0.000 2.466 142 A HA 0.286 5.091 4.320 0.808 0.000 0.238 142 A C 1.226 178.566 177.584 -0.406 0.000 1.074 142 A CA 0.605 52.355 52.037 -0.478 0.000 0.774 142 A CB 0.364 18.814 19.000 -0.916 0.000 1.015 142 A HN 0.445 nan 8.150 nan 0.000 0.498 143 N N -0.388 118.190 118.700 -0.204 0.000 2.510 143 N HA 0.086 5.311 4.740 0.808 0.000 0.186 143 N C 0.262 175.884 175.510 0.186 0.000 1.051 143 N CA 0.851 53.902 53.050 0.002 0.000 0.877 143 N CB 0.272 38.753 38.487 -0.010 0.000 1.183 143 N HN 0.815 nan 8.380 nan 0.000 0.443 144 R N -0.739 119.831 120.500 0.116 0.000 2.716 144 R HA 0.477 5.302 4.340 0.808 0.000 0.271 144 R C -1.656 174.677 176.300 0.055 0.000 1.028 144 R CA -0.753 55.441 56.100 0.156 0.000 0.883 144 R CB 0.748 31.068 30.300 0.033 0.000 1.250 144 R HN -0.060 nan 8.270 nan 0.000 0.465 145 I N 0.399 120.945 120.570 -0.040 0.000 2.865 145 I HA 0.748 5.402 4.170 0.808 0.000 0.302 145 I C -1.007 174.984 176.117 -0.211 0.000 1.140 145 I CA -1.112 60.094 61.300 -0.157 0.000 1.021 145 I CB 2.479 40.265 38.000 -0.357 0.000 1.233 145 I HN 0.919 nan 8.210 nan 0.000 0.427 146 A N 5.940 128.665 122.820 -0.159 0.000 2.459 146 A HA 0.806 5.611 4.320 0.808 0.000 0.296 146 A C -1.502 176.005 177.584 -0.128 0.000 1.039 146 A CA -0.430 51.488 52.037 -0.198 0.000 0.698 146 A CB 1.421 20.343 19.000 -0.130 0.000 1.261 146 A HN 0.607 nan 8.150 nan 0.000 0.405 147 L N 2.094 123.223 121.223 -0.155 0.000 2.322 147 L HA 0.522 5.346 4.340 0.808 0.000 0.281 147 L C -1.014 175.731 176.870 -0.208 0.000 1.014 147 L CA -0.680 54.050 54.840 -0.184 0.000 0.815 147 L CB 1.957 43.894 42.059 -0.204 0.000 1.247 147 L HN 0.640 nan 8.230 nan 0.000 0.421 148 D N 3.796 124.091 120.400 -0.175 0.000 2.469 148 D HA 0.294 5.419 4.640 0.808 0.000 0.251 148 D C -0.874 175.358 176.300 -0.113 0.000 1.173 148 D CA -0.235 53.751 54.000 -0.022 0.000 0.882 148 D CB 1.665 42.525 40.800 0.101 0.000 1.129 148 D HN 0.143 nan 8.370 nan 0.000 0.549 149 F N 1.795 121.717 119.950 -0.046 0.000 2.444 149 F HA 0.180 5.165 4.527 0.764 0.000 0.360 149 F C 1.142 176.990 175.800 0.079 0.000 1.106 149 F CA -0.134 57.880 58.000 0.023 0.000 1.170 149 F CB 0.943 39.950 39.000 0.012 0.000 1.113 149 F HN 0.002 nan 8.300 nan 0.000 0.521 150 Q N 2.695 122.606 119.800 0.186 0.000 2.266 150 Q HA 0.486 5.311 4.340 0.808 0.000 0.261 150 Q C -0.427 175.652 176.000 0.131 0.000 0.985 150 Q CA -1.070 54.813 55.803 0.133 0.000 0.873 150 Q CB 2.362 31.137 28.738 0.061 0.000 1.306 150 Q HN 0.510 nan 8.270 nan 0.000 0.447 151 R N 1.552 122.114 120.500 0.103 0.000 2.363 151 R HA 0.435 5.260 4.340 0.808 0.000 0.297 151 R C 0.215 176.540 176.300 0.042 0.000 1.208 151 R CA 0.532 56.680 56.100 0.079 0.000 1.121 151 R CB -0.006 30.347 30.300 0.088 0.000 1.124 151 R HN 0.875 nan 8.270 nan 0.000 0.561 152 G N 3.444 112.262 108.800 0.030 0.000 2.583 152 G HA2 -0.483 3.961 3.960 0.808 0.000 0.292 152 G HA3 -0.483 3.961 3.960 0.808 0.000 0.292 152 G C 0.570 175.470 174.900 0.001 0.000 1.203 152 G CA 0.654 45.761 45.100 0.011 0.000 0.987 152 G HN 0.642 nan 8.290 nan 0.000 0.554 153 N N 1.189 119.880 118.700 -0.014 0.000 2.457 153 N HA 0.086 5.311 4.740 0.808 0.000 0.180 153 N C 0.414 175.889 175.510 -0.058 0.000 1.050 153 N CA 1.264 54.292 53.050 -0.035 0.000 0.906 153 N CB -0.014 38.447 38.487 -0.044 0.000 0.968 153 N HN 0.498 nan 8.380 nan 0.000 0.445 154 D N -0.421 119.955 120.400 -0.039 0.000 2.339 154 D HA 0.100 5.225 4.640 0.808 0.000 0.245 154 D C -0.584 175.706 176.300 -0.016 0.000 1.115 154 D CA -0.045 53.924 54.000 -0.051 0.000 0.917 154 D CB 1.524 42.318 40.800 -0.010 0.000 1.192 154 D HN -0.226 nan 8.370 nan 0.000 0.428 155 V N 2.307 122.197 119.914 -0.040 0.000 2.293 155 V HA 0.308 4.913 4.120 0.808 0.000 0.275 155 V C 1.180 177.386 176.094 0.186 0.000 1.021 155 V CA -0.473 61.870 62.300 0.071 0.000 0.815 155 V CB 0.918 32.770 31.823 0.049 0.000 1.025 155 V HN 0.707 nan 8.190 nan 0.000 0.448 156 A N 4.740 127.715 122.820 0.258 0.000 1.933 156 A HA -0.006 4.799 4.320 0.808 0.000 0.218 156 A C 0.664 178.537 177.584 0.480 0.000 1.175 156 A CA 1.676 53.930 52.037 0.362 0.000 0.628 156 A CB -0.034 19.204 19.000 0.398 0.000 0.814 156 A HN 0.736 nan 8.150 nan 0.000 0.444 157 F N -0.541 119.507 119.950 0.163 0.000 2.787 157 F HA 0.488 5.461 4.527 0.743 0.000 0.340 157 F C -1.172 174.678 175.800 0.083 0.000 1.232 157 F CA -1.846 56.100 58.000 -0.090 0.000 1.051 157 F CB 0.605 39.248 39.000 -0.595 0.000 1.330 157 F HN 0.217 nan 8.300 nan 0.000 0.522 158 H N 6.398 125.401 119.070 -0.112 0.000 2.504 158 H HA 0.511 5.434 4.556 0.610 0.000 0.322 158 H C -1.867 173.209 175.328 -0.420 0.000 1.055 158 H CA -0.579 55.371 56.048 -0.163 0.000 1.231 158 H CB 1.020 30.883 29.762 0.168 0.000 1.417 158 H HN 0.496 nan 8.280 nan 0.000 0.472 159 F N 6.032 125.414 119.950 -0.947 0.000 2.403 159 F HA 0.335 5.326 4.527 0.774 0.000 0.355 159 F C -1.084 174.309 175.800 -0.679 0.000 1.119 159 F CA -0.591 56.951 58.000 -0.763 0.000 1.007 159 F CB 0.748 39.279 39.000 -0.781 0.000 1.194 159 F HN 0.691 nan 8.300 nan 0.000 0.443 160 N N 7.926 126.068 118.700 -0.931 0.000 2.716 160 N HA 0.360 5.585 4.740 0.808 0.000 0.253 160 N C -3.065 172.082 175.510 -0.604 0.000 1.170 160 N CA -1.764 50.843 53.050 -0.737 0.000 0.807 160 N CB 1.482 39.572 38.487 -0.662 0.000 1.183 160 N HN 0.221 nan 8.380 nan 0.000 0.524 161 P HA 0.119 nan 4.420 nan 0.000 0.271 161 P C -1.012 176.168 177.300 -0.199 0.000 1.220 161 P CA 0.218 63.026 63.100 -0.487 0.000 0.768 161 P CB 0.559 31.727 31.700 -0.887 0.000 0.848 162 R N 3.001 123.457 120.500 -0.073 0.000 2.409 162 R HA 0.340 5.165 4.340 0.808 0.000 0.313 162 R C 0.156 176.342 176.300 -0.189 0.000 0.953 162 R CA -0.477 55.592 56.100 -0.052 0.000 0.849 162 R CB 0.766 31.014 30.300 -0.087 0.000 1.171 162 R HN 0.418 nan 8.270 nan 0.000 0.458 163 F N 0.562 120.457 119.950 -0.091 0.000 2.512 163 F HA 0.053 5.064 4.527 0.807 0.000 0.296 163 F C 1.042 176.713 175.800 -0.216 0.000 1.110 163 F CA 0.421 58.303 58.000 -0.196 0.000 1.446 163 F CB 0.261 39.229 39.000 -0.054 0.000 1.092 163 F HN 0.371 nan 8.300 nan 0.000 0.554 164 N N 0.455 119.154 118.700 -0.003 0.000 2.751 164 N HA 0.013 5.237 4.740 0.808 0.000 0.238 164 N C -1.417 174.062 175.510 -0.052 0.000 1.351 164 N CA -0.061 52.964 53.050 -0.042 0.000 0.751 164 N CB 0.337 38.821 38.487 -0.005 0.000 1.342 164 N HN 0.164 nan 8.380 nan 0.000 0.540 165 E N 2.042 122.191 120.200 -0.086 0.000 2.063 165 E HA 0.257 5.092 4.350 0.808 0.000 0.265 165 E C -0.446 176.113 176.600 -0.068 0.000 0.919 165 E CA -0.285 56.072 56.400 -0.072 0.000 0.756 165 E CB 0.085 29.735 29.700 -0.083 0.000 1.120 165 E HN 0.366 nan 8.360 nan 0.000 0.414 166 N N 4.851 123.520 118.700 -0.050 0.000 2.725 166 N HA -0.239 4.986 4.740 0.808 0.000 0.251 166 N C -0.724 174.756 175.510 -0.050 0.000 1.031 166 N CA 1.041 54.065 53.050 -0.044 0.000 0.720 166 N CB -1.202 37.261 38.487 -0.040 0.000 0.930 166 N HN 0.794 nan 8.380 nan 0.000 0.543 167 N N -1.811 116.856 118.700 -0.054 0.000 2.741 167 N HA -0.208 5.017 4.740 0.808 0.000 0.250 167 N C -0.663 174.797 175.510 -0.083 0.000 1.115 167 N CA 1.092 54.107 53.050 -0.059 0.000 0.724 167 N CB -0.358 38.103 38.487 -0.042 0.000 1.090 167 N HN 0.526 nan 8.380 nan 0.000 0.558 168 R N 0.438 120.872 120.500 -0.111 0.000 2.807 168 R HA 0.480 5.305 4.340 0.808 0.000 0.276 168 R C 0.337 176.484 176.300 -0.254 0.000 0.979 168 R CA -0.597 55.412 56.100 -0.151 0.000 0.928 168 R CB 1.657 31.887 30.300 -0.116 0.000 1.191 168 R HN 0.074 nan 8.270 nan 0.000 0.471 169 R N 0.546 120.809 120.500 -0.394 0.000 2.346 169 R HA 0.640 5.465 4.340 0.808 0.000 0.311 169 R C -0.588 175.404 176.300 -0.513 0.000 0.983 169 R CA -0.801 54.819 56.100 -0.801 0.000 0.880 169 R CB 1.943 31.336 30.300 -1.512 0.000 1.100 169 R HN 0.301 nan 8.270 nan 0.000 0.453 170 V N 4.535 124.267 119.914 -0.303 0.000 3.120 170 V HA 0.494 5.099 4.120 0.808 0.000 0.303 170 V C -1.350 174.785 176.094 0.068 0.000 1.238 170 V CA -0.814 61.473 62.300 -0.023 0.000 1.008 170 V CB 2.620 34.399 31.823 -0.073 0.000 1.064 170 V HN 0.651 nan 8.190 nan 0.000 0.434 171 I N 4.987 125.567 120.570 0.016 0.000 2.339 171 I HA 0.506 5.161 4.170 0.808 0.000 0.290 171 I C -0.618 175.395 176.117 -0.173 0.000 0.994 171 I CA -0.821 60.365 61.300 -0.190 0.000 1.191 171 I CB 1.827 39.645 38.000 -0.304 0.000 1.343 171 I HN 0.305 nan 8.210 nan 0.000 0.458 172 V N 5.794 125.570 119.914 -0.230 0.000 2.435 172 V HA 0.362 4.966 4.120 0.808 0.000 0.290 172 V C -0.248 175.761 176.094 -0.141 0.000 1.030 172 V CA -0.417 61.801 62.300 -0.136 0.000 0.881 172 V CB 1.538 33.282 31.823 -0.131 0.000 0.983 172 V HN 0.804 nan 8.190 nan 0.000 0.445 173 C N 4.798 124.115 119.300 0.029 0.000 2.507 173 C HA 0.810 5.755 4.460 0.808 0.000 0.319 173 C C 0.177 175.316 174.990 0.248 0.000 1.208 173 C CA -0.516 58.569 59.018 0.111 0.000 1.619 173 C CB 1.375 29.293 27.740 0.296 0.000 2.230 173 C HN 0.967 nan 8.230 nan 0.000 0.492 174 N N -0.280 118.578 118.700 0.262 0.000 3.179 174 N HA 0.542 5.767 4.740 0.808 0.000 0.250 174 N C -1.637 174.226 175.510 0.588 0.000 1.507 174 N CA -0.205 53.121 53.050 0.460 0.000 0.883 174 N CB 2.121 40.789 38.487 0.302 0.000 1.435 174 N HN 0.622 nan 8.380 nan 0.000 0.532 175 T N 0.862 115.802 114.554 0.643 0.000 2.893 175 T HA 0.437 5.272 4.350 0.808 0.000 0.293 175 T C -0.862 173.991 174.700 0.254 0.000 1.027 175 T CA -0.529 61.856 62.100 0.477 0.000 0.988 175 T CB 1.510 70.634 68.868 0.428 0.000 1.043 175 T HN 0.368 nan 8.240 nan 0.000 0.461 176 K N 3.425 123.743 120.400 -0.137 0.000 2.339 176 K HA 0.638 5.442 4.320 0.808 0.000 0.264 176 K C -1.309 175.132 176.600 -0.265 0.000 0.986 176 K CA -0.624 55.317 56.287 -0.577 0.000 0.866 176 K CB 0.556 32.254 32.500 -1.338 0.000 1.103 176 K HN 0.480 nan 8.250 nan 0.000 0.441 177 L N 4.097 125.214 121.223 -0.178 0.000 2.356 177 L HA 0.322 5.147 4.340 0.808 0.000 0.277 177 L C -0.569 176.239 176.870 -0.104 0.000 0.996 177 L CA -0.861 53.925 54.840 -0.091 0.000 0.822 177 L CB 1.813 43.861 42.059 -0.018 0.000 1.256 177 L HN 0.775 nan 8.230 nan 0.000 0.413 178 D N 2.757 123.103 120.400 -0.090 0.000 2.689 178 D HA -0.266 4.858 4.640 0.808 0.000 0.237 178 D C 0.677 176.914 176.300 -0.106 0.000 1.148 178 D CA 1.197 55.151 54.000 -0.077 0.000 0.656 178 D CB -0.932 39.841 40.800 -0.045 0.000 1.050 178 D HN 0.955 nan 8.370 nan 0.000 0.426 179 N N -1.557 117.042 118.700 -0.169 0.000 2.863 179 N HA -0.219 5.006 4.740 0.808 0.000 0.245 179 N C -0.827 174.537 175.510 -0.244 0.000 1.001 179 N CA 0.656 53.581 53.050 -0.209 0.000 0.901 179 N CB -0.318 38.098 38.487 -0.120 0.000 1.124 179 N HN 0.286 nan 8.380 nan 0.000 0.582 180 N N 0.150 118.716 118.700 -0.223 0.000 2.392 180 N HA 0.214 5.439 4.740 0.808 0.000 0.283 180 N C -0.638 174.762 175.510 -0.184 0.000 1.003 180 N CA -0.081 52.880 53.050 -0.148 0.000 0.892 180 N CB 0.479 38.941 38.487 -0.041 0.000 1.193 180 N HN 0.156 nan 8.380 nan 0.000 0.487 181 W N 0.943 122.245 121.300 0.004 0.000 2.190 181 W HA 0.355 5.149 4.660 0.223 0.000 0.330 181 W C 1.434 177.977 176.519 0.040 0.000 1.299 181 W CA -0.276 57.076 57.345 0.012 0.000 1.215 181 W CB 0.678 30.131 29.460 -0.012 0.000 1.147 181 W HN 0.502 nan 8.180 nan 0.000 0.563 182 G N 1.673 110.685 108.800 0.355 0.000 2.714 182 G HA2 0.241 4.685 3.960 0.808 0.000 0.197 182 G HA3 0.241 4.685 3.960 0.808 0.000 0.197 182 G C -0.796 174.237 174.900 0.223 0.000 1.449 182 G CA -0.948 44.295 45.100 0.239 0.000 1.065 182 G HN 0.477 nan 8.290 nan 0.000 0.575 183 R N 0.782 121.390 120.500 0.179 0.000 2.347 183 R HA 0.172 4.997 4.340 0.808 0.000 0.304 183 R C -0.274 176.129 176.300 0.170 0.000 1.072 183 R CA 0.003 56.188 56.100 0.141 0.000 0.980 183 R CB 0.208 30.569 30.300 0.102 0.000 0.986 183 R HN 0.505 nan 8.270 nan 0.000 0.448 184 E N 3.121 123.400 120.200 0.131 0.000 2.373 184 E HA -0.000 4.835 4.350 0.808 0.000 0.267 184 E C -0.684 175.998 176.600 0.136 0.000 1.032 184 E CA 0.320 56.797 56.400 0.129 0.000 0.889 184 E CB 0.939 30.670 29.700 0.052 0.000 0.984 184 E HN 0.509 nan 8.360 nan 0.000 0.425 185 E N 2.730 123.045 120.200 0.191 0.000 2.155 185 E HA 0.291 5.126 4.350 0.808 0.000 0.264 185 E C -0.686 175.994 176.600 0.132 0.000 0.886 185 E CA -0.460 56.046 56.400 0.176 0.000 0.752 185 E CB 1.549 31.411 29.700 0.270 0.000 1.133 185 E HN 0.194 nan 8.360 nan 0.000 0.414 186 R N 2.064 122.611 120.500 0.078 0.000 2.589 186 R HA 0.334 5.158 4.340 0.808 0.000 0.293 186 R C -0.645 175.682 176.300 0.045 0.000 0.963 186 R CA -0.859 55.266 56.100 0.042 0.000 0.905 186 R CB 1.459 31.769 30.300 0.016 0.000 1.144 186 R HN 0.266 nan 8.270 nan 0.000 0.459 187 Q N 0.792 120.612 119.800 0.033 0.000 2.290 187 Q HA 0.234 5.059 4.340 0.808 0.000 0.269 187 Q C -0.478 175.547 176.000 0.042 0.000 1.016 187 Q CA -0.144 55.683 55.803 0.040 0.000 0.754 187 Q CB 2.078 30.847 28.738 0.051 0.000 1.247 187 Q HN 0.549 nan 8.270 nan 0.000 0.451 188 S N 2.417 118.139 115.700 0.038 0.000 2.496 188 S HA 0.139 5.094 4.470 0.808 0.000 0.224 188 S C 0.199 174.844 174.600 0.075 0.000 0.996 188 S CA 0.052 58.277 58.200 0.041 0.000 0.927 188 S CB 0.286 63.495 63.200 0.015 0.000 0.774 188 S HN 0.532 nan 8.310 nan 0.000 0.524 189 V N 2.618 122.569 119.914 0.061 0.000 2.529 189 V HA 0.184 4.789 4.120 0.808 0.000 0.292 189 V C -0.504 175.648 176.094 0.097 0.000 1.028 189 V CA 0.376 62.711 62.300 0.058 0.000 1.074 189 V CB 0.244 32.077 31.823 0.016 0.000 0.958 189 V HN 0.411 nan 8.190 nan 0.000 0.481 190 F N 8.432 128.340 119.950 -0.069 0.000 2.646 190 F HA 0.519 5.528 4.527 0.803 0.000 0.364 190 F C -1.459 174.278 175.800 -0.104 0.000 1.137 190 F CA -1.793 56.158 58.000 -0.082 0.000 1.085 190 F CB 2.106 41.042 39.000 -0.106 0.000 1.331 190 F HN 0.428 nan 8.300 nan 0.000 0.472 191 P HA 0.044 nan 4.420 nan 0.000 0.245 191 P C -0.126 176.897 177.300 -0.461 0.000 1.206 191 P CA 0.471 63.332 63.100 -0.398 0.000 0.781 191 P CB 0.057 31.461 31.700 -0.494 0.000 0.994 192 F N 1.025 120.764 119.950 -0.353 0.000 2.371 192 F HA 0.409 5.421 4.527 0.808 0.000 0.329 192 F C 1.140 177.092 175.800 0.255 0.000 1.107 192 F CA -0.059 57.863 58.000 -0.130 0.000 1.137 192 F CB 0.681 39.450 39.000 -0.386 0.000 1.214 192 F HN -0.248 nan 8.300 nan 0.000 0.536 193 E N 0.495 121.015 120.200 0.532 0.000 2.304 193 E HA 0.209 5.044 4.350 0.808 0.000 0.277 193 E C -1.167 175.659 176.600 0.376 0.000 0.898 193 E CA -0.657 56.016 56.400 0.454 0.000 0.764 193 E CB 2.142 31.999 29.700 0.261 0.000 1.216 193 E HN 0.427 nan 8.360 nan 0.000 0.419 194 S N 0.228 116.097 115.700 0.281 0.000 2.552 194 S HA 0.290 5.244 4.470 0.808 0.000 0.289 194 S C 1.277 175.925 174.600 0.080 0.000 1.304 194 S CA 1.174 59.410 58.200 0.059 0.000 1.063 194 S CB 0.462 63.644 63.200 -0.030 0.000 0.848 194 S HN 0.843 nan 8.310 nan 0.000 0.499 195 G N 2.658 111.488 108.800 0.051 0.000 2.205 195 G HA2 -0.239 4.206 3.960 0.808 0.000 0.261 195 G HA3 -0.239 4.206 3.960 0.808 0.000 0.261 195 G C -0.098 174.855 174.900 0.089 0.000 0.980 195 G CA 0.229 45.363 45.100 0.056 0.000 0.632 195 G HN 0.598 nan 8.290 nan 0.000 0.533 196 K N 1.367 121.856 120.400 0.147 0.000 2.156 196 K HA 0.523 5.327 4.320 0.808 0.000 0.254 196 K C -2.578 174.146 176.600 0.207 0.000 0.950 196 K CA -1.979 54.401 56.287 0.154 0.000 0.849 196 K CB 2.533 35.129 32.500 0.159 0.000 1.100 196 K HN 0.040 nan 8.250 nan 0.000 0.434 197 P HA 0.119 nan 4.420 nan 0.000 0.275 197 P C -1.071 176.317 177.300 0.148 0.000 1.228 197 P CA -0.114 63.015 63.100 0.048 0.000 0.786 197 P CB 0.304 31.986 31.700 -0.030 0.000 0.927 198 F N -0.770 119.231 119.950 0.084 0.000 2.643 198 F HA 0.780 5.795 4.527 0.813 0.000 0.314 198 F C -1.000 174.840 175.800 0.067 0.000 1.096 198 F CA -1.542 56.509 58.000 0.086 0.000 0.953 198 F CB 2.006 41.137 39.000 0.219 0.000 1.345 198 F HN 0.166 nan 8.300 nan 0.000 0.468 199 K N 2.590 123.167 120.400 0.295 0.000 2.507 199 K HA 0.656 5.461 4.320 0.808 0.000 0.252 199 K C -2.004 174.763 176.600 0.279 0.000 0.943 199 K CA -0.482 55.920 56.287 0.192 0.000 0.808 199 K CB 1.522 34.062 32.500 0.068 0.000 1.142 199 K HN 0.834 nan 8.250 nan 0.000 0.426 200 I N 3.867 124.631 120.570 0.323 0.000 2.377 200 I HA 0.251 4.906 4.170 0.808 0.000 0.293 200 I C -0.489 175.697 176.117 0.115 0.000 0.987 200 I CA -0.755 60.661 61.300 0.194 0.000 1.185 200 I CB 1.953 40.069 38.000 0.193 0.000 1.341 200 I HN 0.517 nan 8.210 nan 0.000 0.455 201 Q N 5.334 125.178 119.800 0.073 0.000 2.325 201 Q HA 0.546 5.371 4.340 0.808 0.000 0.270 201 Q C -1.308 174.749 176.000 0.095 0.000 1.020 201 Q CA -0.692 55.165 55.803 0.091 0.000 0.785 201 Q CB 3.175 31.963 28.738 0.084 0.000 1.259 201 Q HN 0.405 nan 8.270 nan 0.000 0.452 202 V N 3.840 123.845 119.914 0.151 0.000 2.334 202 V HA 0.336 4.940 4.120 0.808 0.000 0.281 202 V C -0.833 175.388 176.094 0.211 0.000 1.016 202 V CA -0.724 61.693 62.300 0.195 0.000 0.832 202 V CB 1.270 33.268 31.823 0.293 0.000 0.999 202 V HN 0.567 nan 8.190 nan 0.000 0.439 203 L N 6.911 128.242 121.223 0.179 0.000 2.282 203 L HA 0.627 5.452 4.340 0.808 0.000 0.288 203 L C -0.218 176.715 176.870 0.104 0.000 1.033 203 L CA 0.069 54.990 54.840 0.135 0.000 0.807 203 L CB 1.749 43.869 42.059 0.102 0.000 1.209 203 L HN 0.420 nan 8.230 nan 0.000 0.423 204 V N 5.561 125.508 119.914 0.056 0.000 2.408 204 V HA 0.374 4.979 4.120 0.808 0.000 0.267 204 V C 0.305 176.330 176.094 -0.115 0.000 1.047 204 V CA -0.478 61.776 62.300 -0.077 0.000 0.937 204 V CB 0.501 32.271 31.823 -0.089 0.000 0.999 204 V HN 0.753 nan 8.190 nan 0.000 0.472 205 E N 5.784 125.858 120.200 -0.210 0.000 2.264 205 E HA 0.361 5.196 4.350 0.808 0.000 0.260 205 E C -1.855 174.601 176.600 -0.239 0.000 0.961 205 E CA -1.923 54.318 56.400 -0.266 0.000 0.834 205 E CB 1.540 30.964 29.700 -0.461 0.000 1.230 205 E HN 0.242 nan 8.360 nan 0.000 0.412 206 P HA -0.134 nan 4.420 nan 0.000 0.216 206 P C 0.316 177.574 177.300 -0.071 0.000 1.150 206 P CA 1.438 64.456 63.100 -0.136 0.000 0.843 206 P CB 0.323 31.953 31.700 -0.117 0.000 0.787 207 D N -3.120 117.146 120.400 -0.223 0.000 2.441 207 D HA 0.067 5.192 4.640 0.808 0.000 0.210 207 D C 0.551 176.633 176.300 -0.364 0.000 1.102 207 D CA 0.387 54.314 54.000 -0.121 0.000 0.840 207 D CB 0.236 41.012 40.800 -0.039 0.000 0.990 207 D HN 0.407 nan 8.370 nan 0.000 0.505 208 H N -2.442 116.275 119.070 -0.589 0.000 3.003 208 H HA 0.250 5.288 4.556 0.803 0.000 0.327 208 H C -1.210 173.662 175.328 -0.760 0.000 1.353 208 H CA -0.797 54.735 56.048 -0.859 0.000 1.142 208 H CB -0.090 29.455 29.762 -0.361 0.000 1.864 208 H HN -0.310 nan 8.280 nan 0.000 0.529 209 F N 1.169 120.879 119.950 -0.401 0.000 2.410 209 F HA 0.331 5.362 4.527 0.840 0.000 0.348 209 F C 0.875 176.656 175.800 -0.031 0.000 1.106 209 F CA -0.193 57.661 58.000 -0.243 0.000 1.163 209 F CB 1.274 39.954 39.000 -0.534 0.000 1.129 209 F HN 0.331 nan 8.300 nan 0.000 0.516 210 K N 3.290 123.839 120.400 0.248 0.000 2.307 210 K HA 0.636 5.441 4.320 0.808 0.000 0.263 210 K C -1.643 175.081 176.600 0.206 0.000 0.973 210 K CA -0.506 55.944 56.287 0.272 0.000 0.846 210 K CB 1.224 33.891 32.500 0.278 0.000 1.100 210 K HN 0.482 nan 8.250 nan 0.000 0.438 211 V N 3.073 123.074 119.914 0.144 0.000 2.459 211 V HA 0.666 5.271 4.120 0.808 0.000 0.295 211 V C -0.411 175.665 176.094 -0.029 0.000 1.029 211 V CA -0.824 61.498 62.300 0.036 0.000 0.874 211 V CB 1.301 33.100 31.823 -0.040 0.000 0.985 211 V HN 0.914 nan 8.190 nan 0.000 0.438 212 A N 4.428 127.248 122.820 0.001 0.000 2.365 212 A HA 0.904 5.709 4.320 0.808 0.000 0.318 212 A C -1.050 176.514 177.584 -0.033 0.000 1.091 212 A CA -0.584 51.446 52.037 -0.011 0.000 0.763 212 A CB 1.899 20.934 19.000 0.058 0.000 1.248 212 A HN 0.635 nan 8.150 nan 0.000 0.442 213 V N 2.758 122.623 119.914 -0.081 0.000 2.540 213 V HA 0.347 4.952 4.120 0.808 0.000 0.302 213 V C -0.252 175.788 176.094 -0.091 0.000 1.035 213 V CA -0.703 61.525 62.300 -0.121 0.000 0.873 213 V CB 1.363 32.970 31.823 -0.360 0.000 0.992 213 V HN 0.993 nan 8.190 nan 0.000 0.428 214 N N 3.876 122.560 118.700 -0.027 0.000 2.727 214 N HA -0.197 5.028 4.740 0.808 0.000 0.249 214 N C 0.324 175.830 175.510 -0.007 0.000 1.048 214 N CA 1.240 54.284 53.050 -0.010 0.000 0.714 214 N CB -0.939 37.529 38.487 -0.032 0.000 0.959 214 N HN 0.954 nan 8.380 nan 0.000 0.544 215 D N -4.109 116.295 120.400 0.007 0.000 2.946 215 D HA -0.198 4.926 4.640 0.808 0.000 0.202 215 D C 0.116 176.430 176.300 0.024 0.000 1.068 215 D CA 1.656 55.667 54.000 0.019 0.000 1.011 215 D CB -1.315 39.496 40.800 0.018 0.000 1.105 215 D HN 0.716 nan 8.370 nan 0.000 0.425 216 A N 0.413 123.238 122.820 0.008 0.000 2.318 216 A HA 0.435 5.240 4.320 0.808 0.000 0.324 216 A C 0.112 177.715 177.584 0.031 0.000 1.170 216 A CA -0.478 51.573 52.037 0.023 0.000 0.810 216 A CB 1.076 20.073 19.000 -0.005 0.000 1.198 216 A HN 0.273 nan 8.150 nan 0.000 0.484 217 H N 2.495 121.566 119.070 0.001 0.000 3.001 217 H HA 0.083 5.124 4.556 0.809 0.000 0.334 217 H C -0.033 175.302 175.328 0.011 0.000 1.034 217 H CA 0.748 56.803 56.048 0.011 0.000 1.420 217 H CB 0.859 30.629 29.762 0.013 0.000 1.405 217 H HN 0.627 nan 8.280 nan 0.000 0.593 218 L N 5.884 126.694 121.223 -0.689 0.000 2.541 218 L HA 0.214 5.039 4.340 0.808 0.000 0.187 218 L C -0.789 175.806 176.870 -0.457 0.000 1.098 218 L CA 0.809 55.402 54.840 -0.411 0.000 0.846 218 L CB 0.224 42.187 42.059 -0.160 0.000 1.151 218 L HN 0.676 nan 8.230 nan 0.000 0.492 219 L N -2.937 117.995 121.223 -0.485 0.000 2.838 219 L HA 0.600 5.425 4.340 0.808 0.000 0.266 219 L C -1.448 175.463 176.870 0.068 0.000 1.040 219 L CA -0.695 54.080 54.840 -0.109 0.000 0.906 219 L CB 1.424 43.544 42.059 0.102 0.000 1.501 219 L HN 0.056 nan 8.230 nan 0.000 0.407 220 Q N 0.206 120.077 119.800 0.119 0.000 2.394 220 Q HA 0.567 5.391 4.340 0.808 0.000 0.273 220 Q C -2.012 174.027 176.000 0.065 0.000 1.089 220 Q CA -0.646 55.190 55.803 0.055 0.000 0.812 220 Q CB 3.182 31.782 28.738 -0.229 0.000 1.353 220 Q HN 0.690 nan 8.270 nan 0.000 0.438 221 Y N 1.852 122.071 120.300 -0.136 0.000 2.327 221 Y HA 0.204 5.301 4.550 0.913 0.000 0.325 221 Y C -0.531 175.263 175.900 -0.177 0.000 0.999 221 Y CA -0.706 57.284 58.100 -0.183 0.000 1.195 221 Y CB 1.017 39.167 38.460 -0.516 0.000 1.132 221 Y HN 0.674 nan 8.280 nan 0.000 0.455 222 N N 4.432 122.882 118.700 -0.418 0.000 2.412 222 N HA -0.075 5.149 4.740 0.808 0.000 0.254 222 N C -0.636 174.699 175.510 -0.291 0.000 1.232 222 N CA 0.083 52.944 53.050 -0.316 0.000 0.880 222 N CB 0.416 38.760 38.487 -0.239 0.000 1.076 222 N HN 0.696 nan 8.380 nan 0.000 0.458 223 H N 4.204 123.230 119.070 -0.073 0.000 3.091 223 H HA 0.020 5.055 4.556 0.798 0.000 0.289 223 H C 0.909 176.244 175.328 0.012 0.000 0.995 223 H CA 0.481 56.523 56.048 -0.010 0.000 1.461 223 H CB 0.758 30.463 29.762 -0.096 0.000 1.510 223 H HN 0.559 nan 8.280 nan 0.000 0.546 224 R N 2.032 122.666 120.500 0.224 0.000 2.123 224 R HA 0.109 4.934 4.340 0.808 0.000 0.209 224 R C 0.288 176.686 176.300 0.163 0.000 1.078 224 R CA 0.243 56.440 56.100 0.162 0.000 1.028 224 R CB 0.568 30.985 30.300 0.196 0.000 0.939 224 R HN 0.175 nan 8.270 nan 0.000 0.463 225 V N 2.853 122.899 119.914 0.220 0.000 2.408 225 V HA 0.076 4.681 4.120 0.808 0.000 0.267 225 V C 0.757 176.899 176.094 0.081 0.000 1.047 225 V CA 0.277 62.668 62.300 0.152 0.000 0.937 225 V CB 1.414 33.352 31.823 0.192 0.000 0.999 225 V HN 0.246 nan 8.190 nan 0.000 0.472 226 K N 2.847 123.264 120.400 0.029 0.000 2.379 226 K HA 0.161 4.966 4.320 0.808 0.000 0.194 226 K C 0.470 177.030 176.600 -0.067 0.000 1.031 226 K CA 0.154 56.420 56.287 -0.034 0.000 1.037 226 K CB 0.318 32.810 32.500 -0.013 0.000 0.824 226 K HN 0.452 nan 8.250 nan 0.000 0.516 227 K N 2.166 122.548 120.400 -0.030 0.000 2.307 227 K HA 0.160 4.965 4.320 0.808 0.000 0.240 227 K C 0.762 177.338 176.600 -0.040 0.000 1.214 227 K CA -0.163 56.105 56.287 -0.031 0.000 1.149 227 K CB 0.139 32.637 32.500 -0.004 0.000 1.668 227 K HN 0.053 nan 8.250 nan 0.000 0.314 228 L N 0.912 122.073 121.223 -0.105 0.000 2.079 228 L HA -0.269 4.556 4.340 0.808 0.000 0.210 228 L C 1.881 178.723 176.870 -0.046 0.000 1.081 228 L CA 1.597 56.365 54.840 -0.120 0.000 0.752 228 L CB -0.691 41.220 42.059 -0.248 0.000 0.896 228 L HN 0.669 nan 8.230 nan 0.000 0.433 229 N N -0.279 118.394 118.700 -0.045 0.000 2.571 229 N HA -0.159 5.066 4.740 0.808 0.000 0.189 229 N C 1.119 176.629 175.510 0.001 0.000 1.154 229 N CA 0.392 53.428 53.050 -0.023 0.000 0.907 229 N CB -0.009 38.461 38.487 -0.029 0.000 0.977 229 N HN 0.505 nan 8.380 nan 0.000 0.449 230 E N 0.337 120.545 120.200 0.014 0.000 2.498 230 E HA 0.211 5.046 4.350 0.808 0.000 0.203 230 E C -0.136 176.501 176.600 0.061 0.000 1.013 230 E CA -0.176 56.241 56.400 0.030 0.000 0.927 230 E CB 0.551 30.266 29.700 0.024 0.000 1.012 230 E HN 0.457 nan 8.360 nan 0.000 0.482 231 I N 1.868 122.493 120.570 0.091 0.000 2.243 231 I HA 0.042 4.697 4.170 0.808 0.000 0.297 231 I C 0.510 176.717 176.117 0.150 0.000 1.161 231 I CA 0.119 61.517 61.300 0.164 0.000 1.298 231 I CB 0.710 38.859 38.000 0.249 0.000 1.475 231 I HN -0.074 nan 8.210 nan 0.000 0.561 232 S N 4.473 120.236 115.700 0.105 0.000 2.554 232 S HA 0.260 5.215 4.470 0.808 0.000 0.226 232 S C 0.252 174.890 174.600 0.063 0.000 0.980 232 S CA -0.184 58.058 58.200 0.070 0.000 0.939 232 S CB 0.051 63.275 63.200 0.040 0.000 0.832 232 S HN 0.524 nan 8.310 nan 0.000 0.486 233 K N 0.936 121.382 120.400 0.077 0.000 2.527 233 K HA 0.514 5.318 4.320 0.808 0.000 0.260 233 K C -1.928 174.665 176.600 -0.012 0.000 0.937 233 K CA -0.746 55.560 56.287 0.031 0.000 0.826 233 K CB 2.249 34.752 32.500 0.005 0.000 1.359 233 K HN -0.007 nan 8.250 nan 0.000 0.434 234 L N 0.885 122.054 121.223 -0.091 0.000 2.372 234 L HA 0.607 5.432 4.340 0.808 0.000 0.274 234 L C -0.646 176.117 176.870 -0.179 0.000 0.988 234 L CA 0.103 54.761 54.840 -0.303 0.000 0.833 234 L CB 1.708 43.479 42.059 -0.481 0.000 1.236 234 L HN 0.696 nan 8.230 nan 0.000 0.410 235 G N 5.856 114.557 108.800 -0.166 0.000 2.332 235 G HA2 0.619 5.063 3.960 0.808 0.000 0.310 235 G HA3 0.619 5.063 3.960 0.808 0.000 0.310 235 G C -0.833 174.026 174.900 -0.069 0.000 1.123 235 G CA -0.442 44.614 45.100 -0.073 0.000 0.873 235 G HN 0.617 nan 8.290 nan 0.000 0.460 236 I N 2.128 122.707 120.570 0.015 0.000 2.389 236 I HA 0.451 5.106 4.170 0.808 0.000 0.288 236 I C 0.163 176.308 176.117 0.047 0.000 0.999 236 I CA -0.448 60.867 61.300 0.025 0.000 1.129 236 I CB 2.015 40.063 38.000 0.079 0.000 1.288 236 I HN 0.617 nan 8.210 nan 0.000 0.444 237 S N 3.728 119.438 115.700 0.017 0.000 2.685 237 S HA 1.024 5.979 4.470 0.808 0.000 0.282 237 S C -0.292 174.308 174.600 -0.001 0.000 1.159 237 S CA -0.328 57.885 58.200 0.021 0.000 0.833 237 S CB 2.216 65.430 63.200 0.024 0.000 1.151 237 S HN 1.268 nan 8.310 nan 0.000 0.485 238 G N 0.333 109.133 108.800 0.000 0.000 2.373 238 G HA2 0.099 4.543 3.960 0.808 0.000 0.634 238 G HA3 0.099 4.543 3.960 0.808 0.000 0.634 238 G C -1.855 173.033 174.900 -0.020 0.000 1.267 238 G CA -0.454 44.635 45.100 -0.019 0.000 1.008 238 G HN 0.754 nan 8.290 nan 0.000 0.497 239 D N 1.343 121.714 120.400 -0.049 0.000 2.713 239 D HA 0.392 5.517 4.640 0.808 0.000 0.229 239 D C 0.836 177.107 176.300 -0.047 0.000 1.136 239 D CA 0.739 54.697 54.000 -0.070 0.000 1.010 239 D CB -0.411 40.305 40.800 -0.140 0.000 1.084 239 D HN 0.750 nan 8.370 nan 0.000 0.495 240 I N -3.281 117.298 120.570 0.015 0.000 2.969 240 I HA 0.485 5.139 4.170 0.808 0.000 0.307 240 I C -1.039 175.111 176.117 0.055 0.000 1.149 240 I CA -1.086 60.266 61.300 0.087 0.000 1.008 240 I CB 2.839 40.971 38.000 0.220 0.000 1.232 240 I HN -0.382 nan 8.210 nan 0.000 0.435 241 D N 3.961 124.390 120.400 0.047 0.000 2.280 241 D HA 0.427 5.552 4.640 0.808 0.000 0.236 241 D C -0.878 175.403 176.300 -0.030 0.000 1.082 241 D CA -0.033 53.965 54.000 -0.003 0.000 0.834 241 D CB 2.318 43.107 40.800 -0.018 0.000 1.100 241 D HN 0.399 nan 8.370 nan 0.000 0.486 242 L N 2.519 123.712 121.223 -0.050 0.000 2.276 242 L HA 0.264 5.089 4.340 0.808 0.000 0.286 242 L C 1.065 177.843 176.870 -0.154 0.000 1.061 242 L CA 0.326 55.103 54.840 -0.105 0.000 0.807 242 L CB 1.323 43.310 42.059 -0.120 0.000 1.177 242 L HN 0.278 nan 8.230 nan 0.000 0.429 243 T N 1.413 115.855 114.554 -0.187 0.000 3.021 243 T HA 0.187 5.021 4.350 0.808 0.000 0.245 243 T C 0.145 174.738 174.700 -0.179 0.000 1.028 243 T CA 0.785 62.783 62.100 -0.171 0.000 1.139 243 T CB 0.020 68.782 68.868 -0.178 0.000 0.884 243 T HN 0.733 nan 8.240 nan 0.000 0.457 244 S N -0.222 115.359 115.700 -0.198 0.000 2.552 244 S HA 0.743 5.697 4.470 0.808 0.000 0.272 244 S C -1.793 172.700 174.600 -0.178 0.000 1.150 244 S CA -0.854 57.233 58.200 -0.189 0.000 0.849 244 S CB 1.854 64.975 63.200 -0.131 0.000 1.113 244 S HN 0.465 nan 8.310 nan 0.000 0.458 245 A N 1.428 124.139 122.820 -0.182 0.000 2.414 245 A HA 0.924 5.729 4.320 0.808 0.000 0.286 245 A C -0.228 177.320 177.584 -0.060 0.000 1.073 245 A CA -0.125 51.852 52.037 -0.100 0.000 0.727 245 A CB 0.978 19.902 19.000 -0.126 0.000 1.215 245 A HN 2.182 nan 8.150 nan 0.000 0.430 246 S N 0.714 116.392 115.700 -0.037 0.000 2.672 246 S HA 0.922 5.876 4.470 0.808 0.000 0.271 246 S C -0.997 173.587 174.600 -0.027 0.000 1.171 246 S CA -0.640 57.473 58.200 -0.144 0.000 0.817 246 S CB 1.072 64.174 63.200 -0.163 0.000 1.150 246 S HN 1.739 nan 8.310 nan 0.000 0.478 247 Y N -1.916 118.429 120.300 0.075 0.000 2.615 247 Y HA 0.924 5.958 4.550 0.807 0.000 0.341 247 Y C -0.267 175.673 175.900 0.068 0.000 1.089 247 Y CA -0.845 57.307 58.100 0.088 0.000 1.049 247 Y CB 1.315 39.842 38.460 0.111 0.000 1.296 247 Y HN 0.967 nan 8.280 nan 0.000 0.470 248 T N 1.614 116.351 114.554 0.306 0.000 2.769 248 T HA 0.572 5.406 4.350 0.808 0.000 0.306 248 T C -1.648 173.153 174.700 0.169 0.000 1.400 248 T CA -0.882 61.342 62.100 0.208 0.000 1.007 248 T CB 1.116 70.049 68.868 0.109 0.000 1.392 248 T HN 0.646 nan 8.240 nan 0.000 0.500 249 M N 3.389 123.061 119.600 0.119 0.000 2.205 249 M HA 0.506 5.471 4.480 0.808 0.000 0.344 249 M C 0.098 176.434 176.300 0.060 0.000 1.085 249 M CA -0.736 54.612 55.300 0.080 0.000 1.001 249 M CB 0.564 33.201 32.600 0.062 0.000 1.626 249 M HN 0.662 nan 8.290 nan 0.000 0.442 250 I N 0.000 120.600 120.570 0.051 0.000 2.984 250 I HA 0.000 4.655 4.170 0.808 0.000 0.288 250 I CA 0.000 61.323 61.300 0.039 0.000 1.566 250 I CB 0.000 38.024 38.000 0.041 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494