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 2cxl_1_A DATA FIRST_RESID 84 DATA SEQUENCE ANERXNLXNX AKLSIKGLIE SALNLGRTLD SDYAPLQQFF VVXEHCLKHG DATA SEQUENCE LKAXXXXXXX NKSFWGPLEL VEKLVPEAAE ITASVKDLPG LKTPVGRGRA DATA SEQUENCE WLRLALXQKK LSEYXKALIN KKELLSEFYE VNALXXEEEG AIIAGLLVGL DATA SEQUENCE NVIDANFCXK GEDL 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 84 A HA 0.000 nan 4.320 nan 0.000 0.244 84 A C 0.000 177.595 177.584 0.019 0.000 1.274 84 A CA 0.000 52.055 52.037 0.030 0.000 0.836 84 A CB 0.000 19.012 19.000 0.020 0.000 0.831 85 N N 0.965 119.683 118.700 0.029 0.000 2.550 85 N HA 0.040 4.782 4.740 0.003 0.000 0.186 85 N C 1.271 176.798 175.510 0.028 0.000 1.110 85 N CA 1.390 54.455 53.050 0.024 0.000 0.912 85 N CB 0.024 38.527 38.487 0.026 0.000 0.968 85 N HN 0.751 nan 8.380 nan 0.000 0.448 86 E N -0.319 119.907 120.200 0.042 0.000 2.162 86 E HA 0.117 4.469 4.350 0.003 0.000 0.193 86 E C 0.495 177.056 176.600 -0.064 0.000 0.953 86 E CA 0.115 56.545 56.400 0.050 0.000 0.849 86 E CB 0.419 30.242 29.700 0.204 0.000 0.810 86 E HN 0.249 nan 8.360 nan 0.000 0.470 95 K N 0.734 121.147 120.400 0.022 0.000 2.032 95 K HA -0.045 4.277 4.320 0.003 0.000 0.209 95 K C 1.744 178.353 176.600 0.015 0.000 1.048 95 K CA 1.833 58.129 56.287 0.015 0.000 0.927 95 K CB -0.363 32.141 32.500 0.006 0.000 0.712 95 K HN 0.541 nan 8.250 nan 0.000 0.441 96 L N 0.598 121.830 121.223 0.016 0.000 1.994 96 L HA -0.185 4.157 4.340 0.003 0.000 0.208 96 L C 2.499 179.383 176.870 0.024 0.000 1.071 96 L CA 1.162 56.011 54.840 0.014 0.000 0.745 96 L CB -0.636 41.430 42.059 0.012 0.000 0.892 96 L HN 0.111 nan 8.230 nan 0.000 0.431 97 S N 0.230 115.955 115.700 0.043 0.000 2.387 97 S HA -0.180 4.292 4.470 0.003 0.000 0.230 97 S C 1.930 176.582 174.600 0.087 0.000 1.035 97 S CA 1.529 59.778 58.200 0.082 0.000 1.014 97 S CB -0.327 62.942 63.200 0.116 0.000 0.836 97 S HN 0.298 nan 8.310 nan 0.000 0.466 98 I N 0.849 121.458 120.570 0.064 0.000 2.277 98 I HA -0.108 4.064 4.170 0.003 0.000 0.243 98 I C 2.503 178.594 176.117 -0.044 0.000 1.094 98 I CA 0.921 62.208 61.300 -0.022 0.000 1.393 98 I CB -0.324 37.671 38.000 -0.008 0.000 1.078 98 I HN 0.217 nan 8.210 nan 0.000 0.417 99 K N 1.498 121.888 120.400 -0.016 0.000 1.978 99 K HA -0.193 4.129 4.320 0.003 0.000 0.214 99 K C 2.149 178.740 176.600 -0.014 0.000 1.049 99 K CA 2.032 58.309 56.287 -0.017 0.000 0.939 99 K CB -0.605 31.891 32.500 -0.007 0.000 0.721 99 K HN 0.335 nan 8.250 nan 0.000 0.441 100 G N 1.820 110.618 108.800 -0.004 0.000 2.469 100 G HA2 -0.294 3.668 3.960 0.003 0.000 0.219 100 G HA3 -0.294 3.668 3.960 0.003 0.000 0.219 100 G C 1.437 176.343 174.900 0.009 0.000 1.150 100 G CA 1.161 46.262 45.100 0.002 0.000 0.763 100 G HN 0.360 nan 8.290 nan 0.000 0.561 101 L N 0.867 122.089 121.223 -0.001 0.000 2.005 101 L HA 0.081 4.423 4.340 0.003 0.000 0.207 101 L C 2.724 179.593 176.870 -0.003 0.000 1.072 101 L CA 1.403 56.250 54.840 0.012 0.000 0.744 101 L CB -0.651 41.369 42.059 -0.065 0.000 0.895 101 L HN 0.289 nan 8.230 nan 0.000 0.433 102 I N -0.340 120.198 120.570 -0.054 0.000 2.264 102 I HA -0.312 3.860 4.170 0.003 0.000 0.248 102 I C 2.399 178.501 176.117 -0.025 0.000 1.111 102 I CA 1.606 62.873 61.300 -0.056 0.000 1.382 102 I CB -0.421 37.537 38.000 -0.069 0.000 1.060 102 I HN 0.428 nan 8.210 nan 0.000 0.418 103 E N 0.517 120.711 120.200 -0.010 0.000 2.006 103 E HA -0.147 4.205 4.350 0.003 0.000 0.192 103 E C 2.340 178.952 176.600 0.019 0.000 0.993 103 E CA 1.540 57.940 56.400 0.000 0.000 0.808 103 E CB -0.160 29.541 29.700 0.002 0.000 0.764 103 E HN 0.313 nan 8.360 nan 0.000 0.449 104 S N 1.132 116.861 115.700 0.047 0.000 2.372 104 S HA -0.265 4.207 4.470 0.003 0.000 0.227 104 S C 2.182 176.833 174.600 0.084 0.000 1.044 104 S CA 1.239 59.495 58.200 0.094 0.000 1.050 104 S CB -0.419 62.881 63.200 0.167 0.000 0.901 104 S HN 0.412 nan 8.310 nan 0.000 0.447 105 A N 1.225 124.084 122.820 0.066 0.000 1.917 105 A HA -0.081 4.241 4.320 0.003 0.000 0.219 105 A C 2.140 179.699 177.584 -0.043 0.000 1.182 105 A CA 1.427 53.452 52.037 -0.020 0.000 0.633 105 A CB -0.727 18.253 19.000 -0.033 0.000 0.819 105 A HN 0.481 nan 8.150 nan 0.000 0.448 106 L N -0.550 120.657 121.223 -0.025 0.000 2.179 106 L HA -0.101 4.241 4.340 0.003 0.000 0.208 106 L C 1.945 178.802 176.870 -0.021 0.000 1.096 106 L CA 0.808 55.630 54.840 -0.029 0.000 0.779 106 L CB -0.520 41.523 42.059 -0.026 0.000 0.922 106 L HN 0.374 nan 8.230 nan 0.000 0.443 107 N N 0.030 118.725 118.700 -0.007 0.000 2.459 107 N HA -0.105 4.637 4.740 0.003 0.000 0.181 107 N C 1.740 177.247 175.510 -0.005 0.000 1.046 107 N CA 0.860 53.909 53.050 -0.002 0.000 0.904 107 N CB 0.184 38.677 38.487 0.011 0.000 0.964 107 N HN 0.210 nan 8.380 nan 0.000 0.444 108 L N 0.215 121.430 121.223 -0.015 0.000 2.168 108 L HA 0.215 4.556 4.340 0.003 0.000 0.203 108 L C 1.251 178.091 176.870 -0.050 0.000 1.078 108 L CA 1.347 56.168 54.840 -0.032 0.000 0.780 108 L CB -0.694 41.326 42.059 -0.065 0.000 0.939 108 L HN 0.286 nan 8.230 nan 0.000 0.451 109 G N 0.099 108.863 108.800 -0.060 0.000 2.153 109 G HA2 -0.327 3.635 3.960 0.003 0.000 0.252 109 G HA3 -0.327 3.635 3.960 0.003 0.000 0.252 109 G C 0.345 175.202 174.900 -0.071 0.000 0.994 109 G CA 0.590 45.655 45.100 -0.058 0.000 0.698 109 G HN 0.664 nan 8.290 nan 0.000 0.521 110 R N -1.387 119.052 120.500 -0.101 0.000 2.740 110 R HA 0.674 5.016 4.340 0.003 0.000 0.273 110 R C -0.272 175.938 176.300 -0.150 0.000 0.998 110 R CA -0.459 55.576 56.100 -0.108 0.000 0.900 110 R CB 0.572 30.813 30.300 -0.098 0.000 1.223 110 R HN 0.017 nan 8.270 nan 0.000 0.466 111 T N 3.264 117.739 114.554 -0.133 0.000 2.891 111 T HA 0.043 4.395 4.350 0.003 0.000 0.296 111 T C 0.425 174.993 174.700 -0.220 0.000 1.025 111 T CA 0.285 62.291 62.100 -0.157 0.000 1.149 111 T CB 0.008 68.800 68.868 -0.125 0.000 1.007 111 T HN 0.264 nan 8.240 nan 0.000 0.528 112 L N 3.872 124.930 121.223 -0.276 0.000 2.350 112 L HA 0.403 4.745 4.340 0.003 0.000 0.275 112 L C 0.654 177.333 176.870 -0.319 0.000 1.099 112 L CA -0.891 53.731 54.840 -0.364 0.000 0.808 112 L CB 0.741 42.567 42.059 -0.390 0.000 1.149 112 L HN 0.742 nan 8.230 nan 0.000 0.442 113 D N -0.646 119.617 120.400 -0.228 0.000 2.326 113 D HA 0.230 4.872 4.640 0.003 0.000 0.251 113 D C 0.946 177.188 176.300 -0.096 0.000 1.023 113 D CA -0.421 53.472 54.000 -0.178 0.000 0.966 113 D CB 1.291 42.046 40.800 -0.075 0.000 1.156 113 D HN 0.483 nan 8.370 nan 0.000 0.494 114 S N 0.383 116.042 115.700 -0.068 0.000 2.374 114 S HA -0.273 4.199 4.470 0.003 0.000 0.227 114 S C 0.791 175.505 174.600 0.189 0.000 1.037 114 S CA 1.283 59.574 58.200 0.152 0.000 1.024 114 S CB -0.775 62.547 63.200 0.204 0.000 0.861 114 S HN 0.549 nan 8.310 nan 0.000 0.456 115 D N 0.512 120.990 120.400 0.130 0.000 2.396 115 D HA 0.128 4.770 4.640 0.003 0.000 0.255 115 D C -0.567 175.841 176.300 0.180 0.000 1.224 115 D CA 0.157 54.234 54.000 0.129 0.000 0.894 115 D CB -0.521 40.331 40.800 0.086 0.000 0.939 115 D HN 0.544 nan 8.370 nan 0.000 0.506 116 Y N 0.724 121.067 120.300 0.071 0.000 2.518 116 Y HA 0.424 4.976 4.550 0.003 0.000 0.344 116 Y C 1.353 177.313 175.900 0.100 0.000 0.982 116 Y CA -1.330 56.809 58.100 0.066 0.000 1.234 116 Y CB 0.185 38.675 38.460 0.049 0.000 1.114 116 Y HN 0.024 nan 8.280 nan 0.000 0.515 117 A N 7.057 129.748 122.820 -0.214 0.000 1.894 117 A HA -0.238 4.084 4.320 0.003 0.000 0.220 117 A C -0.438 177.009 177.584 -0.228 0.000 1.237 117 A CA 2.292 54.217 52.037 -0.187 0.000 0.660 117 A CB -1.784 17.108 19.000 -0.179 0.000 0.835 117 A HN 0.694 nan 8.150 nan 0.000 0.461 118 P HA -0.115 nan 4.420 nan 0.000 0.219 118 P C 1.532 178.826 177.300 -0.010 0.000 1.146 118 P CA 0.973 63.903 63.100 -0.284 0.000 0.808 118 P CB -0.012 31.432 31.700 -0.427 0.000 0.779 119 L N -0.494 120.803 121.223 0.123 0.000 2.102 119 L HA -0.053 4.289 4.340 0.003 0.000 0.202 119 L C 2.174 179.337 176.870 0.489 0.000 1.076 119 L CA 1.810 56.888 54.840 0.396 0.000 0.761 119 L CB -1.383 41.042 42.059 0.610 0.000 0.921 119 L HN -0.104 nan 8.230 nan 0.000 0.444 120 Q N -0.949 119.089 119.800 0.397 0.000 2.124 120 Q HA -0.271 4.071 4.340 0.003 0.000 0.202 120 Q C 2.195 178.354 176.000 0.265 0.000 0.977 120 Q CA 1.589 57.627 55.803 0.393 0.000 0.850 120 Q CB -0.170 28.700 28.738 0.220 0.000 0.901 120 Q HN 0.493 nan 8.270 nan 0.000 0.429 121 Q N 0.315 120.205 119.800 0.151 0.000 2.170 121 Q HA -0.180 4.162 4.340 0.003 0.000 0.203 121 Q C 1.559 177.595 176.000 0.060 0.000 0.976 121 Q CA 1.241 57.084 55.803 0.068 0.000 0.858 121 Q CB -0.261 28.495 28.738 0.030 0.000 0.907 121 Q HN 0.419 nan 8.270 nan 0.000 0.433 122 F N -0.512 119.417 119.950 -0.036 0.000 2.075 122 F HA -0.148 4.381 4.527 0.003 0.000 0.297 122 F C 1.383 177.072 175.800 -0.186 0.000 1.113 122 F CA 1.433 59.340 58.000 -0.155 0.000 1.218 122 F CB -0.624 38.212 39.000 -0.274 0.000 0.984 122 F HN 0.120 nan 8.300 nan 0.000 0.472 123 F N 0.205 119.962 119.950 -0.322 0.000 2.161 123 F HA -0.200 4.329 4.527 0.003 0.000 0.300 123 F C 2.397 177.971 175.800 -0.376 0.000 1.089 123 F CA 1.482 59.221 58.000 -0.436 0.000 1.282 123 F CB -1.083 37.837 39.000 -0.134 0.000 1.010 123 F HN -0.165 nan 8.300 nan 0.000 0.485 124 V N -0.366 119.489 119.914 -0.098 0.000 2.332 124 V HA -0.234 3.888 4.120 0.003 0.000 0.248 124 V C 1.411 177.194 176.094 -0.517 0.000 1.055 124 V CA 0.777 62.927 62.300 -0.250 0.000 1.038 124 V CB -0.772 30.933 31.823 -0.196 0.000 0.651 124 V HN -0.014 nan 8.190 nan 0.000 0.450 128 H N 0.357 119.345 119.070 -0.137 0.000 2.352 128 H HA -0.129 4.428 4.556 0.003 0.000 0.299 128 H C 2.075 177.402 175.328 -0.002 0.000 1.097 128 H CA 1.381 57.407 56.048 -0.037 0.000 1.311 128 H CB 0.076 29.831 29.762 -0.012 0.000 1.377 128 H HN 0.265 nan 8.280 nan 0.000 0.504 129 C N 0.665 120.012 119.300 0.079 0.000 2.413 129 C HA -0.136 4.326 4.460 0.003 0.000 0.277 129 C C 2.704 177.751 174.990 0.095 0.000 1.265 129 C CA 0.644 59.692 59.018 0.050 0.000 1.752 129 C CB -0.930 26.794 27.740 -0.027 0.000 1.998 129 C HN 0.478 nan 8.230 nan 0.000 0.489 130 L N 0.113 121.352 121.223 0.027 0.000 2.395 130 L HA -0.046 4.296 4.340 0.003 0.000 0.218 130 L C 2.493 179.538 176.870 0.292 0.000 1.130 130 L CA 1.102 56.022 54.840 0.134 0.000 0.826 130 L CB -0.446 41.562 42.059 -0.086 0.000 0.941 130 L HN 0.415 nan 8.230 nan 0.000 0.451 131 K N -1.348 119.164 120.400 0.186 0.000 2.166 131 K HA -0.044 4.278 4.320 0.003 0.000 0.201 131 K C 0.892 177.599 176.600 0.178 0.000 1.052 131 K CA -0.009 56.390 56.287 0.187 0.000 0.969 131 K CB 0.006 32.598 32.500 0.152 0.000 0.761 131 K HN 0.147 nan 8.250 nan 0.000 0.459 132 H N 0.531 119.681 119.070 0.133 0.000 3.217 132 H HA -0.065 4.493 4.556 0.003 0.000 0.272 132 H C 0.831 176.277 175.328 0.197 0.000 0.929 132 H CA 1.726 57.847 56.048 0.121 0.000 1.425 132 H CB 0.016 29.837 29.762 0.099 0.000 1.505 132 H HN 0.598 nan 8.280 nan 0.000 0.542 133 G N 4.508 113.249 108.800 -0.099 0.000 2.194 133 G HA2 -0.237 3.725 3.960 0.003 0.000 0.236 133 G HA3 -0.237 3.725 3.960 0.003 0.000 0.236 133 G C 0.544 175.448 174.900 0.007 0.000 0.987 133 G CA 0.061 45.196 45.100 0.058 0.000 0.635 133 G HN 0.624 nan 8.290 nan 0.000 0.520 134 L N 0.581 121.719 121.223 -0.142 0.000 2.499 134 L HA 0.276 4.618 4.340 0.003 0.000 0.281 134 L C 1.359 178.151 176.870 -0.130 0.000 1.234 134 L CA 0.576 55.240 54.840 -0.293 0.000 0.839 134 L CB 0.425 42.333 42.059 -0.252 0.000 1.104 134 L HN 0.248 nan 8.230 nan 0.000 0.500 135 K N 1.285 121.626 120.400 -0.097 0.000 2.415 135 K HA 0.743 5.065 4.320 0.003 0.000 0.275 135 K C -0.476 176.112 176.600 -0.020 0.000 1.019 135 K CA -0.767 55.497 56.287 -0.038 0.000 1.173 135 K CB 0.642 33.131 32.500 -0.018 0.000 1.602 135 K HN 0.625 nan 8.250 nan 0.000 0.717 145 K N 0.632 121.031 120.400 -0.002 0.000 2.504 145 K HA 0.017 4.338 4.320 0.003 0.000 0.195 145 K C 0.884 177.435 176.600 -0.082 0.000 1.036 145 K CA 0.648 56.952 56.287 0.028 0.000 0.984 145 K CB -0.054 32.460 32.500 0.024 0.000 0.788 145 K HN 0.547 nan 8.250 nan 0.000 0.488 146 S N 0.884 116.522 115.700 -0.103 0.000 4.050 146 S HA -0.302 4.170 4.470 0.003 0.000 0.602 146 S C 0.849 175.366 174.600 -0.138 0.000 2.030 146 S CA 1.730 59.861 58.200 -0.116 0.000 4.208 146 S CB -1.205 61.893 63.200 -0.170 0.000 0.290 146 S HN 0.470 nan 8.310 nan 0.000 0.615 147 F N 0.741 120.663 119.950 -0.046 0.000 2.773 147 F HA 0.407 4.936 4.527 0.003 0.000 0.304 147 F C 1.678 177.430 175.800 -0.081 0.000 1.129 147 F CA 0.477 58.438 58.000 -0.066 0.000 1.378 147 F CB -0.692 38.336 39.000 0.046 0.000 1.095 147 F HN 0.550 nan 8.300 nan 0.000 0.565 148 W N 1.984 122.941 121.300 -0.572 0.000 2.584 148 W HA 0.148 4.810 4.660 0.003 0.000 0.264 148 W C 1.613 177.856 176.519 -0.459 0.000 1.264 148 W CA 1.092 58.141 57.345 -0.493 0.000 1.306 148 W CB -0.330 28.837 29.460 -0.488 0.000 1.110 148 W HN 0.192 nan 8.180 nan 0.000 0.606 149 G N 1.896 110.263 108.800 -0.721 0.000 2.414 149 G HA2 -0.234 3.727 3.960 0.003 0.000 0.215 149 G HA3 -0.234 3.727 3.960 0.003 0.000 0.215 149 G C -0.915 173.210 174.900 -1.292 0.000 1.188 149 G CA 1.021 45.475 45.100 -1.076 0.000 0.783 149 G HN 0.171 nan 8.290 nan 0.000 0.537 150 P HA -0.007 nan 4.420 nan 0.000 0.218 150 P C 1.889 178.936 177.300 -0.422 0.000 1.149 150 P CA 0.650 63.425 63.100 -0.542 0.000 0.817 150 P CB -0.070 31.622 31.700 -0.014 0.000 0.785 151 L N -0.606 120.255 121.223 -0.602 0.000 2.291 151 L HA -0.095 4.246 4.340 0.003 0.000 0.214 151 L C 2.021 178.252 176.870 -1.066 0.000 1.120 151 L CA 1.190 55.493 54.840 -0.894 0.000 0.799 151 L CB -0.847 40.573 42.059 -1.065 0.000 0.925 151 L HN 0.039 nan 8.230 nan 0.000 0.446 152 E N 0.226 119.818 120.200 -1.013 0.000 2.418 152 E HA -0.116 4.236 4.350 0.003 0.000 0.197 152 E C 2.176 178.518 176.600 -0.430 0.000 1.026 152 E CA 0.544 56.449 56.400 -0.825 0.000 0.862 152 E CB 0.079 29.280 29.700 -0.832 0.000 0.799 152 E HN 0.541 nan 8.360 nan 0.000 0.518 153 L N 0.008 121.034 121.223 -0.327 0.000 2.131 153 L HA -0.113 4.229 4.340 0.003 0.000 0.206 153 L C 2.360 179.162 176.870 -0.113 0.000 1.087 153 L CA 0.355 55.113 54.840 -0.137 0.000 0.767 153 L CB -0.380 41.662 42.059 -0.028 0.000 0.917 153 L HN 0.013 nan 8.230 nan 0.000 0.441 154 V N 1.381 121.199 119.914 -0.160 0.000 2.311 154 V HA -0.381 3.741 4.120 0.003 0.000 0.256 154 V C 2.609 178.693 176.094 -0.017 0.000 1.077 154 V CA 2.512 64.781 62.300 -0.052 0.000 1.067 154 V CB -0.907 30.890 31.823 -0.044 0.000 0.659 154 V HN 0.693 nan 8.190 nan 0.000 0.451 155 E N 0.460 120.625 120.200 -0.057 0.000 2.085 155 E HA -0.288 4.064 4.350 0.003 0.000 0.194 155 E C 2.123 178.729 176.600 0.011 0.000 0.994 155 E CA 1.623 58.018 56.400 -0.008 0.000 0.801 155 E CB -0.408 29.283 29.700 -0.014 0.000 0.743 155 E HN 0.573 nan 8.360 nan 0.000 0.453 156 K N 0.358 120.754 120.400 -0.007 0.000 2.211 156 K HA -0.018 4.303 4.320 0.003 0.000 0.203 156 K C 2.193 178.809 176.600 0.028 0.000 1.050 156 K CA 1.021 57.312 56.287 0.008 0.000 0.945 156 K CB 0.003 32.501 32.500 -0.003 0.000 0.732 156 K HN 0.221 nan 8.250 nan 0.000 0.451 157 L N 0.126 121.372 121.223 0.039 0.000 2.102 157 L HA -0.002 4.340 4.340 0.003 0.000 0.202 157 L C 0.719 177.643 176.870 0.090 0.000 1.076 157 L CA 0.494 55.371 54.840 0.061 0.000 0.761 157 L CB 0.241 42.343 42.059 0.072 0.000 0.921 157 L HN -0.160 nan 8.230 nan 0.000 0.444 158 V N 0.696 120.684 119.914 0.123 0.000 2.250 158 V HA 0.189 4.310 4.120 0.003 0.000 0.268 158 V C -1.661 174.520 176.094 0.146 0.000 1.043 158 V CA -0.943 61.462 62.300 0.175 0.000 0.814 158 V CB 0.958 32.986 31.823 0.342 0.000 1.072 158 V HN -0.003 nan 8.190 nan 0.000 0.451 159 P HA -0.228 nan 4.420 nan 0.000 0.218 159 P C 1.485 178.847 177.300 0.102 0.000 1.146 159 P CA 1.187 64.337 63.100 0.083 0.000 0.820 159 P CB 0.378 32.118 31.700 0.066 0.000 0.778 160 E N -0.638 119.647 120.200 0.142 0.000 2.463 160 E HA -0.133 4.219 4.350 0.003 0.000 0.201 160 E C 1.369 178.089 176.600 0.199 0.000 1.045 160 E CA 0.722 57.221 56.400 0.164 0.000 0.872 160 E CB -0.283 29.526 29.700 0.182 0.000 0.797 160 E HN 0.162 nan 8.360 nan 0.000 0.538 161 A N -0.168 122.742 122.820 0.150 0.000 2.348 161 A HA 0.414 4.736 4.320 0.003 0.000 0.224 161 A C 2.026 179.644 177.584 0.057 0.000 1.227 161 A CA 0.593 52.624 52.037 -0.010 0.000 0.885 161 A CB 0.090 18.850 19.000 -0.400 0.000 0.933 161 A HN 0.316 nan 8.150 nan 0.000 0.506 162 A N 1.635 124.499 122.820 0.074 0.000 1.917 162 A HA -0.242 4.080 4.320 0.003 0.000 0.219 162 A C 1.938 179.578 177.584 0.094 0.000 1.182 162 A CA 1.877 53.960 52.037 0.076 0.000 0.633 162 A CB -0.581 18.456 19.000 0.062 0.000 0.819 162 A HN 0.779 nan 8.150 nan 0.000 0.448 163 E N 0.708 120.959 120.200 0.085 0.000 2.012 163 E HA -0.235 4.117 4.350 0.003 0.000 0.197 163 E C 2.011 178.670 176.600 0.099 0.000 1.007 163 E CA 1.683 58.131 56.400 0.081 0.000 0.816 163 E CB -0.935 28.804 29.700 0.066 0.000 0.762 163 E HN 0.778 nan 8.360 nan 0.000 0.451 164 I N 0.056 120.677 120.570 0.084 0.000 2.423 164 I HA -0.164 4.008 4.170 0.003 0.000 0.254 164 I C 1.962 178.235 176.117 0.260 0.000 1.151 164 I CA 1.663 63.010 61.300 0.078 0.000 1.421 164 I CB -0.671 37.262 38.000 -0.112 0.000 1.079 164 I HN -0.001 nan 8.210 nan 0.000 0.431 165 T N 1.400 116.172 114.554 0.363 0.000 2.821 165 T HA 0.040 4.392 4.350 0.003 0.000 0.267 165 T C 1.910 176.807 174.700 0.327 0.000 1.046 165 T CA 1.573 63.951 62.100 0.463 0.000 1.139 165 T CB -0.171 68.853 68.868 0.260 0.000 0.871 165 T HN 0.617 nan 8.240 nan 0.000 0.454 166 A N 0.450 123.395 122.820 0.207 0.000 2.238 166 A HA 0.260 4.582 4.320 0.003 0.000 0.210 166 A C 2.329 179.986 177.584 0.123 0.000 1.179 166 A CA 0.419 52.547 52.037 0.151 0.000 0.827 166 A CB -0.148 18.913 19.000 0.103 0.000 0.856 166 A HN 0.365 nan 8.150 nan 0.000 0.488 167 S N -0.305 115.474 115.700 0.131 0.000 2.446 167 S HA -0.059 4.413 4.470 0.003 0.000 0.225 167 S C 1.842 176.488 174.600 0.076 0.000 1.016 167 S CA 1.220 59.474 58.200 0.089 0.000 0.943 167 S CB -0.097 63.149 63.200 0.077 0.000 0.786 167 S HN 0.736 nan 8.310 nan 0.000 0.508 168 V N -0.020 119.964 119.914 0.116 0.000 2.951 168 V HA 0.131 4.253 4.120 0.003 0.000 0.255 168 V C 1.662 177.729 176.094 -0.045 0.000 1.088 168 V CA 0.903 63.228 62.300 0.041 0.000 1.109 168 V CB -0.580 31.296 31.823 0.088 0.000 0.724 168 V HN 0.255 nan 8.190 nan 0.000 0.471 169 K N 0.977 121.388 120.400 0.018 0.000 2.021 169 K HA 0.008 4.330 4.320 0.003 0.000 0.205 169 K C 0.723 177.315 176.600 -0.013 0.000 1.047 169 K CA 1.491 57.771 56.287 -0.012 0.000 0.943 169 K CB -0.250 32.295 32.500 0.075 0.000 0.725 169 K HN 0.436 nan 8.250 nan 0.000 0.439 170 D N 1.207 121.616 120.400 0.015 0.000 3.032 170 D HA 0.065 4.707 4.640 0.003 0.000 0.241 170 D C -1.054 175.246 176.300 -0.001 0.000 1.196 170 D CA 0.297 54.303 54.000 0.009 0.000 0.927 170 D CB 0.035 40.848 40.800 0.023 0.000 1.129 170 D HN -0.082 nan 8.370 nan 0.000 0.458 171 L N 0.643 121.854 121.223 -0.021 0.000 2.529 171 L HA 0.418 4.760 4.340 0.003 0.000 0.258 171 L C -2.628 174.218 176.870 -0.041 0.000 1.032 171 L CA -2.019 52.806 54.840 -0.025 0.000 0.899 171 L CB 1.170 43.214 42.059 -0.026 0.000 1.174 171 L HN -0.142 nan 8.230 nan 0.000 0.458 172 P HA 0.335 nan 4.420 nan 0.000 0.270 172 P C 0.830 178.106 177.300 -0.040 0.000 1.221 172 P CA 1.180 64.259 63.100 -0.036 0.000 0.788 172 P CB 0.563 32.249 31.700 -0.024 0.000 0.904 173 G N -0.630 108.144 108.800 -0.043 0.000 2.205 173 G HA2 -0.252 3.710 3.960 0.003 0.000 0.261 173 G HA3 -0.252 3.710 3.960 0.003 0.000 0.261 173 G C -0.121 174.743 174.900 -0.060 0.000 0.980 173 G CA -0.010 45.064 45.100 -0.043 0.000 0.632 173 G HN 0.550 nan 8.290 nan 0.000 0.533 174 L N 1.557 122.733 121.223 -0.079 0.000 2.360 174 L HA 0.563 4.904 4.340 0.003 0.000 0.265 174 L C 1.276 178.063 176.870 -0.140 0.000 1.066 174 L CA -0.716 54.055 54.840 -0.115 0.000 0.929 174 L CB 0.492 42.470 42.059 -0.135 0.000 1.306 174 L HN 0.044 nan 8.230 nan 0.000 0.434 175 K N 0.532 120.859 120.400 -0.122 0.000 2.027 175 K HA 0.152 4.474 4.320 0.003 0.000 0.215 175 K C 0.709 177.210 176.600 -0.165 0.000 1.027 175 K CA 0.942 57.156 56.287 -0.122 0.000 0.967 175 K CB -1.184 31.264 32.500 -0.087 0.000 0.867 175 K HN 0.613 nan 8.250 nan 0.000 0.449 176 T N 1.364 115.830 114.554 -0.146 0.000 2.902 176 T HA -0.063 4.289 4.350 0.003 0.000 0.317 176 T C -1.977 172.562 174.700 -0.270 0.000 1.064 176 T CA -0.637 61.363 62.100 -0.167 0.000 1.130 176 T CB 0.127 68.917 68.868 -0.130 0.000 1.073 176 T HN -0.041 nan 8.240 nan 0.000 0.524 177 P HA -0.008 nan 4.420 nan 0.000 0.216 177 P C 1.787 178.797 177.300 -0.485 0.000 1.153 177 P CA 0.361 63.190 63.100 -0.453 0.000 0.844 177 P CB -0.143 31.430 31.700 -0.211 0.000 0.787 178 V N -0.035 119.664 119.914 -0.358 0.000 2.568 178 V HA -0.197 3.925 4.120 0.003 0.000 0.253 178 V C 2.501 178.417 176.094 -0.297 0.000 1.072 178 V CA 2.350 64.392 62.300 -0.430 0.000 1.084 178 V CB -1.955 29.741 31.823 -0.211 0.000 0.676 178 V HN 0.199 nan 8.190 nan 0.000 0.469 179 G N -0.137 108.507 108.800 -0.260 0.000 2.402 179 G HA2 -0.202 3.760 3.960 0.003 0.000 0.216 179 G HA3 -0.202 3.760 3.960 0.003 0.000 0.216 179 G C 1.733 176.481 174.900 -0.254 0.000 1.162 179 G CA 0.396 45.377 45.100 -0.198 0.000 0.777 179 G HN 0.425 nan 8.290 nan 0.000 0.539 180 R N 0.194 120.394 120.500 -0.500 0.000 2.193 180 R HA -0.019 4.323 4.340 0.003 0.000 0.229 180 R C 2.715 178.851 176.300 -0.273 0.000 1.110 180 R CA 0.799 56.463 56.100 -0.726 0.000 0.988 180 R CB -0.210 28.972 30.300 -1.863 0.000 0.871 180 R HN 0.386 nan 8.270 nan 0.000 0.458 181 G N 0.543 109.275 108.800 -0.115 0.000 2.408 181 G HA2 -0.177 3.785 3.960 0.003 0.000 0.213 181 G HA3 -0.177 3.785 3.960 0.003 0.000 0.213 181 G C 1.345 176.566 174.900 0.534 0.000 1.177 181 G CA -0.073 45.196 45.100 0.282 0.000 0.802 181 G HN 0.186 nan 8.290 nan 0.000 0.533 182 R N 0.596 121.303 120.500 0.346 0.000 2.120 182 R HA 0.053 4.395 4.340 0.003 0.000 0.234 182 R C 2.850 179.183 176.300 0.054 0.000 1.123 182 R CA 1.016 57.263 56.100 0.245 0.000 0.975 182 R CB -0.247 30.123 30.300 0.118 0.000 0.866 182 R HN 0.355 nan 8.270 nan 0.000 0.446 183 A N 0.164 123.016 122.820 0.053 0.000 1.929 183 A HA -0.154 4.168 4.320 0.003 0.000 0.216 183 A C 1.793 179.438 177.584 0.102 0.000 1.176 183 A CA 0.604 52.639 52.037 -0.004 0.000 0.628 183 A CB -0.598 18.388 19.000 -0.023 0.000 0.816 183 A HN 0.499 nan 8.150 nan 0.000 0.444 184 W N 0.856 122.208 121.300 0.088 0.000 2.354 184 W HA -0.144 4.517 4.660 0.003 0.000 0.315 184 W C 1.860 178.475 176.519 0.161 0.000 1.206 184 W CA 1.946 59.391 57.345 0.165 0.000 1.290 184 W CB -0.343 29.300 29.460 0.306 0.000 1.152 184 W HN 0.247 nan 8.180 nan 0.000 0.489 185 L N 0.235 121.713 121.223 0.426 0.000 1.990 185 L HA -0.287 4.055 4.340 0.003 0.000 0.213 185 L C 2.596 179.598 176.870 0.220 0.000 1.072 185 L CA 1.922 56.975 54.840 0.354 0.000 0.755 185 L CB -1.112 41.248 42.059 0.501 0.000 0.889 185 L HN -0.032 nan 8.230 nan 0.000 0.432 186 R N -0.117 120.351 120.500 -0.053 0.000 2.159 186 R HA -0.141 4.200 4.340 0.003 0.000 0.237 186 R C 2.218 178.370 176.300 -0.248 0.000 1.131 186 R CA 1.071 56.868 56.100 -0.504 0.000 0.982 186 R CB -0.296 29.295 30.300 -1.182 0.000 0.868 186 R HN 0.402 nan 8.270 nan 0.000 0.453 187 L N -0.527 120.613 121.223 -0.138 0.000 2.179 187 L HA 0.000 4.342 4.340 0.003 0.000 0.208 187 L C 2.574 179.407 176.870 -0.061 0.000 1.096 187 L CA 0.735 55.533 54.840 -0.071 0.000 0.779 187 L CB -0.453 41.536 42.059 -0.118 0.000 0.922 187 L HN 0.201 nan 8.230 nan 0.000 0.443 188 A N -0.098 122.635 122.820 -0.144 0.000 1.930 188 A HA -0.074 4.248 4.320 0.003 0.000 0.217 188 A C 1.463 179.069 177.584 0.037 0.000 1.175 188 A CA 0.585 52.579 52.037 -0.071 0.000 0.627 188 A CB -0.384 18.531 19.000 -0.141 0.000 0.815 188 A HN 0.175 nan 8.150 nan 0.000 0.443 192 K N 0.736 121.123 120.400 -0.023 0.000 3.071 192 K HA -0.195 4.127 4.320 0.003 0.000 0.265 192 K C 0.181 176.705 176.600 -0.125 0.000 1.060 192 K CA 0.774 57.027 56.287 -0.057 0.000 0.767 192 K CB -0.559 31.914 32.500 -0.045 0.000 1.241 192 K HN 0.007 nan 8.250 nan 0.000 0.486 193 K N -0.129 120.151 120.400 -0.201 0.000 2.477 193 K HA 0.130 4.452 4.320 0.003 0.000 0.208 193 K C 1.218 177.449 176.600 -0.616 0.000 1.117 193 K CA -0.166 55.843 56.287 -0.464 0.000 1.039 193 K CB 0.411 32.522 32.500 -0.649 0.000 0.937 193 K HN 0.107 nan 8.250 nan 0.000 0.570 194 L N 2.200 123.283 121.223 -0.233 0.000 2.013 194 L HA -0.237 4.105 4.340 0.003 0.000 0.212 194 L C 2.001 178.860 176.870 -0.019 0.000 1.073 194 L CA 2.404 57.227 54.840 -0.028 0.000 0.753 194 L CB -0.856 41.246 42.059 0.070 0.000 0.890 194 L HN 0.202 nan 8.230 nan 0.000 0.432 195 S N -1.509 114.148 115.700 -0.072 0.000 2.382 195 S HA -0.268 4.204 4.470 0.003 0.000 0.228 195 S C 1.948 176.516 174.600 -0.053 0.000 1.027 195 S CA 1.255 59.431 58.200 -0.039 0.000 0.991 195 S CB -0.774 62.392 63.200 -0.056 0.000 0.823 195 S HN 0.684 nan 8.310 nan 0.000 0.469 196 E N 0.172 120.271 120.200 -0.168 0.000 2.072 196 E HA -0.089 4.263 4.350 0.003 0.000 0.191 196 E C 0.019 176.614 176.600 -0.009 0.000 0.985 196 E CA 0.550 56.864 56.400 -0.144 0.000 0.801 196 E CB -0.100 29.445 29.700 -0.258 0.000 0.750 196 E HN 0.603 nan 8.360 nan 0.000 0.452 200 A N 1.631 124.509 122.820 0.098 0.000 2.070 200 A HA -0.029 4.293 4.320 0.003 0.000 0.220 200 A C 1.897 179.531 177.584 0.082 0.000 1.159 200 A CA 1.220 53.318 52.037 0.102 0.000 0.656 200 A CB -0.428 18.668 19.000 0.160 0.000 0.800 200 A HN 0.171 nan 8.150 nan 0.000 0.453 201 L N -0.549 120.722 121.223 0.080 0.000 2.130 201 L HA 0.007 4.349 4.340 0.003 0.000 0.200 201 L C 2.548 179.429 176.870 0.018 0.000 1.075 201 L CA 1.092 55.962 54.840 0.050 0.000 0.768 201 L CB -0.631 41.456 42.059 0.047 0.000 0.933 201 L HN 0.576 nan 8.230 nan 0.000 0.451 202 I N -1.800 118.774 120.570 0.006 0.000 2.315 202 I HA -0.263 3.909 4.170 0.003 0.000 0.251 202 I C 1.484 177.600 176.117 -0.002 0.000 1.125 202 I CA 1.642 62.933 61.300 -0.014 0.000 1.392 202 I CB -0.591 37.400 38.000 -0.015 0.000 1.065 202 I HN 0.296 nan 8.210 nan 0.000 0.424 203 N N 1.486 120.193 118.700 0.012 0.000 2.449 203 N HA 0.019 4.761 4.740 0.003 0.000 0.191 203 N C 0.199 175.718 175.510 0.015 0.000 1.161 203 N CA 0.528 53.585 53.050 0.013 0.000 0.863 203 N CB 0.179 38.677 38.487 0.018 0.000 0.980 203 N HN 0.475 nan 8.380 nan 0.000 0.458 204 K N 0.354 120.764 120.400 0.015 0.000 3.123 204 K HA 0.217 4.539 4.320 0.003 0.000 0.209 204 K C 0.738 177.347 176.600 0.014 0.000 1.132 204 K CA -0.160 56.138 56.287 0.017 0.000 0.992 204 K CB 0.657 33.173 32.500 0.027 0.000 0.773 204 K HN 0.037 nan 8.250 nan 0.000 0.458 205 K N 0.821 121.225 120.400 0.006 0.000 2.218 205 K HA -0.207 4.114 4.320 0.003 0.000 0.205 205 K C 1.010 177.616 176.600 0.009 0.000 1.046 205 K CA 1.844 58.134 56.287 0.004 0.000 0.933 205 K CB 0.126 32.625 32.500 -0.001 0.000 0.728 205 K HN 0.251 nan 8.250 nan 0.000 0.454 206 E N 0.556 120.759 120.200 0.005 0.000 2.510 206 E HA -0.116 4.236 4.350 0.003 0.000 0.202 206 E C 1.245 177.840 176.600 -0.009 0.000 1.072 206 E CA 0.824 57.222 56.400 -0.003 0.000 0.883 206 E CB -0.206 29.491 29.700 -0.004 0.000 0.818 206 E HN 0.327 nan 8.360 nan 0.000 0.548 207 L N -0.838 120.388 121.223 0.005 0.000 2.694 207 L HA 0.131 4.473 4.340 0.003 0.000 0.228 207 L C 1.441 178.330 176.870 0.031 0.000 1.048 207 L CA -0.157 54.685 54.840 0.003 0.000 0.887 207 L CB -0.012 42.066 42.059 0.031 0.000 1.265 207 L HN 0.124 nan 8.230 nan 0.000 0.492 208 L N 0.442 121.719 121.223 0.089 0.000 2.141 208 L HA -0.101 4.241 4.340 0.003 0.000 0.209 208 L C 2.711 179.695 176.870 0.190 0.000 1.094 208 L CA 1.924 56.890 54.840 0.210 0.000 0.763 208 L CB -1.558 40.557 42.059 0.092 0.000 0.908 208 L HN 0.371 nan 8.230 nan 0.000 0.437 209 S N -0.659 115.083 115.700 0.070 0.000 2.520 209 S HA -0.245 4.227 4.470 0.003 0.000 0.249 209 S C 1.662 176.242 174.600 -0.035 0.000 0.983 209 S CA 1.384 59.608 58.200 0.040 0.000 0.958 209 S CB -0.505 62.698 63.200 0.005 0.000 0.750 209 S HN 0.636 nan 8.310 nan 0.000 0.527 210 E N -0.236 119.870 120.200 -0.157 0.000 2.250 210 E HA 0.038 4.390 4.350 0.003 0.000 0.192 210 E C 0.664 176.959 176.600 -0.509 0.000 0.986 210 E CA 0.560 56.712 56.400 -0.413 0.000 0.849 210 E CB 0.058 29.341 29.700 -0.694 0.000 0.797 210 E HN 0.661 nan 8.360 nan 0.000 0.482 211 F N -1.136 118.846 119.950 0.052 0.000 2.712 211 F HA 0.271 4.800 4.527 0.003 0.000 0.297 211 F C -0.020 175.661 175.800 -0.199 0.000 1.114 211 F CA -0.235 57.721 58.000 -0.073 0.000 1.305 211 F CB 0.378 39.323 39.000 -0.091 0.000 1.086 211 F HN -0.133 nan 8.300 nan 0.000 0.599 212 Y N 0.877 121.272 120.300 0.159 0.000 2.446 212 Y HA 0.403 4.955 4.550 0.003 0.000 0.338 212 Y C 0.791 176.727 175.900 0.060 0.000 1.055 212 Y CA -1.814 56.353 58.100 0.112 0.000 1.101 212 Y CB 0.619 39.152 38.460 0.121 0.000 1.221 212 Y HN -0.220 nan 8.280 nan 0.000 0.460 213 E N 0.597 120.913 120.200 0.193 0.000 2.451 213 E HA -0.067 4.285 4.350 0.003 0.000 0.256 213 E C 1.303 177.974 176.600 0.119 0.000 1.294 213 E CA 0.147 56.615 56.400 0.112 0.000 1.005 213 E CB 0.819 30.566 29.700 0.077 0.000 0.990 213 E HN 0.599 nan 8.360 nan 0.000 0.505 214 V N 1.238 121.198 119.914 0.075 0.000 2.324 214 V HA -0.234 3.888 4.120 0.003 0.000 0.250 214 V C 0.970 177.106 176.094 0.071 0.000 1.060 214 V CA 2.478 64.814 62.300 0.061 0.000 1.042 214 V CB -0.285 31.562 31.823 0.041 0.000 0.650 214 V HN 0.661 nan 8.190 nan 0.000 0.450 215 N N -0.192 118.562 118.700 0.089 0.000 2.696 215 N HA 0.400 5.141 4.740 0.003 0.000 0.308 215 N C -0.389 175.214 175.510 0.155 0.000 1.915 215 N CA 0.332 53.438 53.050 0.094 0.000 0.906 215 N CB 0.812 39.343 38.487 0.074 0.000 1.284 215 N HN 0.435 nan 8.380 nan 0.000 0.488 216 A N 0.805 123.740 122.820 0.192 0.000 2.287 216 A HA 0.457 4.779 4.320 0.003 0.000 0.273 216 A C 0.652 178.322 177.584 0.143 0.000 1.091 216 A CA -0.731 51.499 52.037 0.322 0.000 0.817 216 A CB 0.516 19.786 19.000 0.450 0.000 1.069 216 A HN 0.592 nan 8.150 nan 0.000 0.492 221 E N 0.777 120.965 120.200 -0.020 0.000 2.065 221 E HA -0.277 4.074 4.350 0.003 0.000 0.201 221 E C 0.944 177.528 176.600 -0.025 0.000 1.016 221 E CA 2.290 58.678 56.400 -0.019 0.000 0.818 221 E CB 0.041 29.733 29.700 -0.015 0.000 0.749 221 E HN 0.360 nan 8.360 nan 0.000 0.453 222 E N -0.227 119.953 120.200 -0.034 0.000 2.219 222 E HA -0.161 4.191 4.350 0.003 0.000 0.198 222 E C 1.842 178.419 176.600 -0.039 0.000 0.998 222 E CA 1.175 57.551 56.400 -0.039 0.000 0.818 222 E CB -0.635 29.029 29.700 -0.059 0.000 0.741 222 E HN 0.497 nan 8.360 nan 0.000 0.477 223 G N -0.104 108.668 108.800 -0.046 0.000 2.471 223 G HA2 -0.119 3.843 3.960 0.003 0.000 0.219 223 G HA3 -0.119 3.843 3.960 0.003 0.000 0.219 223 G C 1.471 176.354 174.900 -0.029 0.000 1.125 223 G CA 0.796 45.867 45.100 -0.048 0.000 0.775 223 G HN 0.403 nan 8.290 nan 0.000 0.548 224 A N 0.658 123.465 122.820 -0.022 0.000 1.942 224 A HA 0.297 4.619 4.320 0.003 0.000 0.209 224 A C 2.227 179.806 177.584 -0.008 0.000 1.214 224 A CA 0.457 52.487 52.037 -0.012 0.000 0.686 224 A CB -0.052 18.941 19.000 -0.011 0.000 0.871 224 A HN 0.178 nan 8.150 nan 0.000 0.460 225 I N 0.806 121.369 120.570 -0.011 0.000 2.194 225 I HA -0.271 3.901 4.170 0.003 0.000 0.246 225 I C 2.307 178.422 176.117 -0.003 0.000 1.093 225 I CA 1.580 62.875 61.300 -0.008 0.000 1.355 225 I CB -1.277 36.717 38.000 -0.011 0.000 1.046 225 I HN 0.306 nan 8.210 nan 0.000 0.413 226 I N 0.853 121.422 120.570 -0.001 0.000 2.353 226 I HA -0.162 4.010 4.170 0.003 0.000 0.248 226 I C 2.699 178.829 176.117 0.021 0.000 1.119 226 I CA 1.033 62.341 61.300 0.012 0.000 1.417 226 I CB -0.482 37.524 38.000 0.011 0.000 1.078 226 I HN 0.085 nan 8.210 nan 0.000 0.421 227 A N 0.980 123.809 122.820 0.015 0.000 2.024 227 A HA -0.110 4.212 4.320 0.003 0.000 0.220 227 A C 2.346 179.936 177.584 0.010 0.000 1.164 227 A CA 1.889 53.939 52.037 0.021 0.000 0.643 227 A CB -1.137 17.874 19.000 0.017 0.000 0.806 227 A HN 0.485 nan 8.150 nan 0.000 0.451 228 G N -0.759 108.043 108.800 0.002 0.000 2.492 228 G HA2 0.081 4.043 3.960 0.003 0.000 0.214 228 G HA3 0.081 4.043 3.960 0.003 0.000 0.214 228 G C 1.418 176.311 174.900 -0.011 0.000 1.147 228 G CA 0.562 45.658 45.100 -0.006 0.000 0.809 228 G HN 0.417 nan 8.290 nan 0.000 0.533 229 L N 0.321 121.540 121.223 -0.006 0.000 2.217 229 L HA 0.148 4.490 4.340 0.003 0.000 0.211 229 L C 2.393 179.247 176.870 -0.027 0.000 1.107 229 L CA 0.236 55.068 54.840 -0.013 0.000 0.783 229 L CB -0.241 41.818 42.059 -0.001 0.000 0.919 229 L HN 0.151 nan 8.230 nan 0.000 0.442 230 L N -0.701 120.516 121.223 -0.011 0.000 2.633 230 L HA -0.094 4.248 4.340 0.003 0.000 0.235 230 L C 2.079 178.916 176.870 -0.056 0.000 1.163 230 L CA 0.111 54.935 54.840 -0.025 0.000 0.859 230 L CB -0.311 41.768 42.059 0.032 0.000 0.973 230 L HN 0.118 nan 8.230 nan 0.000 0.451 231 V N -0.292 119.593 119.914 -0.048 0.000 3.041 231 V HA -0.041 4.081 4.120 0.003 0.000 0.260 231 V C 2.346 178.401 176.094 -0.065 0.000 1.105 231 V CA 1.490 63.757 62.300 -0.055 0.000 1.125 231 V CB -0.428 31.370 31.823 -0.041 0.000 0.730 231 V HN 0.542 nan 8.190 nan 0.000 0.479 232 G N -0.473 108.283 108.800 -0.073 0.000 2.813 232 G HA2 0.021 3.983 3.960 0.003 0.000 0.209 232 G HA3 0.021 3.983 3.960 0.003 0.000 0.209 232 G C 1.240 176.075 174.900 -0.107 0.000 1.150 232 G CA 0.040 45.093 45.100 -0.078 0.000 0.785 232 G HN 0.505 nan 8.290 nan 0.000 0.535 233 L N -0.066 121.074 121.223 -0.138 0.000 2.592 233 L HA 0.189 4.531 4.340 0.003 0.000 0.227 233 L C 1.515 178.313 176.870 -0.120 0.000 1.127 233 L CA -0.108 54.624 54.840 -0.180 0.000 0.884 233 L CB 0.031 41.910 42.059 -0.300 0.000 1.065 233 L HN 0.016 nan 8.230 nan 0.000 0.457 234 N N -0.533 118.111 118.700 -0.093 0.000 2.521 234 N HA -0.081 4.661 4.740 0.003 0.000 0.188 234 N C 1.290 176.763 175.510 -0.061 0.000 1.146 234 N CA 0.369 53.375 53.050 -0.073 0.000 0.893 234 N CB 0.407 38.851 38.487 -0.071 0.000 0.975 234 N HN 0.054 nan 8.380 nan 0.000 0.451 235 V N 0.393 120.267 119.914 -0.066 0.000 3.483 235 V HA 0.232 4.353 4.120 0.003 0.000 0.301 235 V C -0.359 175.698 176.094 -0.061 0.000 1.389 235 V CA -0.009 62.257 62.300 -0.057 0.000 1.101 235 V CB -0.199 31.591 31.823 -0.055 0.000 0.971 235 V HN 0.026 nan 8.190 nan 0.000 0.434 236 I N 1.853 122.384 120.570 -0.065 0.000 2.312 236 I HA 0.342 4.514 4.170 0.003 0.000 0.291 236 I C -0.552 175.540 176.117 -0.041 0.000 1.031 236 I CA 0.085 61.348 61.300 -0.062 0.000 1.293 236 I CB 0.699 38.657 38.000 -0.069 0.000 1.403 236 I HN 0.260 nan 8.210 nan 0.000 0.484 237 D N 6.112 126.474 120.400 -0.063 0.000 2.505 237 D HA 0.485 5.127 4.640 0.003 0.000 0.242 237 D C 0.226 176.463 176.300 -0.106 0.000 1.136 237 D CA -0.022 53.940 54.000 -0.063 0.000 0.954 237 D CB 1.051 41.810 40.800 -0.068 0.000 1.002 237 D HN 0.601 nan 8.370 nan 0.000 0.512 238 A N 2.173 124.933 122.820 -0.100 0.000 2.320 238 A HA 0.648 4.970 4.320 0.003 0.000 0.334 238 A C -0.241 177.136 177.584 -0.346 0.000 1.147 238 A CA -0.790 51.079 52.037 -0.279 0.000 0.820 238 A CB 1.011 19.814 19.000 -0.329 0.000 1.218 238 A HN 0.348 nan 8.150 nan 0.000 0.482 239 N N 1.251 119.643 118.700 -0.513 0.000 2.531 239 N HA 0.469 5.211 4.740 0.003 0.000 0.268 239 N C -1.949 173.307 175.510 -0.424 0.000 1.023 239 N CA -0.141 52.716 53.050 -0.322 0.000 0.896 239 N CB 0.596 38.986 38.487 -0.162 0.000 1.233 239 N HN 0.383 nan 8.380 nan 0.000 0.512 240 F N 1.404 121.364 119.950 0.016 0.000 2.422 240 F HA 0.489 5.017 4.527 0.003 0.000 0.333 240 F C 1.112 176.909 175.800 -0.005 0.000 1.095 240 F CA -0.651 57.351 58.000 0.003 0.000 1.038 240 F CB 0.902 39.892 39.000 -0.017 0.000 1.156 240 F HN 0.217 nan 8.300 nan 0.000 0.483 244 G N 1.063 109.866 108.800 0.006 0.000 2.667 244 G HA2 0.474 4.436 3.960 0.003 0.000 0.294 244 G HA3 0.474 4.436 3.960 0.003 0.000 0.294 244 G C -2.042 172.860 174.900 0.003 0.000 1.467 244 G CA -0.413 44.690 45.100 0.005 0.000 0.852 244 G HN 0.460 nan 8.290 nan 0.000 0.521 245 E N 0.789 120.990 120.200 0.003 0.000 2.313 245 E HA 0.320 4.672 4.350 0.003 0.000 0.280 245 E C -1.713 174.888 176.600 0.001 0.000 0.898 245 E CA -0.612 55.789 56.400 0.001 0.000 0.803 245 E CB 1.629 31.330 29.700 0.000 0.000 1.286 245 E HN 0.323 nan 8.360 nan 0.000 0.401 246 D N 6.300 126.701 120.400 0.001 0.000 2.434 246 D HA 0.343 4.984 4.640 0.003 0.000 0.275 246 D C -0.292 176.008 176.300 0.001 0.000 1.172 246 D CA -0.036 53.964 54.000 0.001 0.000 0.916 246 D CB 0.777 41.578 40.800 0.001 0.000 1.041 246 D HN 0.358 nan 8.370 nan 0.000 0.501 247 L N 0.000 121.223 121.223 0.000 0.000 2.949 247 L HA 0.000 4.342 4.340 0.003 0.000 0.249 247 L CA 0.000 54.840 54.840 0.000 0.000 0.813 247 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 247 L HN 0.000 nan 8.230 nan 0.000 0.502