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 1e6k_1_A DATA FIRST_RESID -1 DATA SEQUENCE MXRSDKELKF LVVADFSTMR RIVRNLLKEL GFNNVEEAED GVDALNKLQA DATA SEQUENCE GGYGFVISDW NMPNMDGLEL LKTIRADGAM SALPVLMVTA EAKKENIIAA DATA SEQUENCE AQAGASGYVV KPFTAATLEE KLNKIFEKLG M 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 -1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 -1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 S N 2.358 118.052 115.700 -0.010 0.000 2.359 2 S HA -0.234 4.261 4.470 0.042 0.000 0.222 2 S C 1.563 176.171 174.600 0.013 0.000 1.038 2 S CA 1.981 60.181 58.200 0.000 0.000 1.051 2 S CB -0.709 62.488 63.200 -0.005 0.000 0.944 2 S HN 0.462 nan 8.310 nan 0.000 0.433 3 D N 1.309 121.710 120.400 0.003 0.000 2.264 3 D HA -0.104 4.562 4.640 0.042 0.000 0.208 3 D C 1.417 177.774 176.300 0.095 0.000 0.966 3 D CA 0.670 54.679 54.000 0.015 0.000 0.864 3 D CB -0.248 40.534 40.800 -0.030 0.000 0.933 3 D HN 0.280 nan 8.370 nan 0.000 0.499 4 K N 0.519 120.945 120.400 0.044 0.000 2.442 4 K HA -0.030 4.315 4.320 0.042 0.000 0.198 4 K C 1.612 178.323 176.600 0.185 0.000 1.042 4 K CA 0.336 56.641 56.287 0.030 0.000 0.958 4 K CB 0.101 32.532 32.500 -0.115 0.000 0.766 4 K HN 0.222 nan 8.250 nan 0.000 0.474 5 E N 0.610 120.894 120.200 0.139 0.000 2.427 5 E HA -0.062 4.313 4.350 0.042 0.000 0.196 5 E C 0.400 177.103 176.600 0.172 0.000 1.028 5 E CA -0.117 56.362 56.400 0.131 0.000 0.864 5 E CB -0.266 29.472 29.700 0.063 0.000 0.813 5 E HN 0.089 nan 8.360 nan 0.000 0.514 6 L N 2.232 123.590 121.223 0.225 0.000 2.706 6 L HA -0.117 4.248 4.340 0.042 0.000 0.282 6 L C 0.393 177.382 176.870 0.199 0.000 1.219 6 L CA 0.818 55.753 54.840 0.159 0.000 0.935 6 L CB 0.129 42.273 42.059 0.142 0.000 1.204 6 L HN -0.213 nan 8.230 nan 0.000 0.491 7 K N 4.920 125.363 120.400 0.072 0.000 2.276 7 K HA 0.272 4.617 4.320 0.042 0.000 0.285 7 K C -0.976 175.704 176.600 0.133 0.000 1.062 7 K CA -0.380 55.971 56.287 0.107 0.000 0.918 7 K CB 0.323 32.780 32.500 -0.072 0.000 1.055 7 K HN 0.420 nan 8.250 nan 0.000 0.477 8 F N 3.700 123.756 119.950 0.176 0.000 2.432 8 F HA 0.414 4.966 4.527 0.041 0.000 0.329 8 F C -0.174 175.788 175.800 0.270 0.000 1.076 8 F CA -0.915 57.205 58.000 0.201 0.000 1.018 8 F CB 1.222 40.255 39.000 0.055 0.000 1.201 8 F HN 0.323 nan 8.300 nan 0.000 0.489 9 L N 3.236 124.673 121.223 0.356 0.000 2.372 9 L HA 0.672 5.037 4.340 0.042 0.000 0.274 9 L C -1.449 175.506 176.870 0.142 0.000 0.988 9 L CA -0.455 54.483 54.840 0.164 0.000 0.833 9 L CB 1.447 43.391 42.059 -0.192 0.000 1.236 9 L HN 0.326 nan 8.230 nan 0.000 0.410 10 V N 5.821 125.811 119.914 0.126 0.000 2.394 10 V HA 0.519 4.665 4.120 0.042 0.000 0.282 10 V C -0.401 175.724 176.094 0.052 0.000 1.031 10 V CA -0.598 61.763 62.300 0.101 0.000 0.881 10 V CB 1.656 33.539 31.823 0.100 0.000 0.982 10 V HN 0.513 nan 8.190 nan 0.000 0.451 11 V N 3.942 123.876 119.914 0.033 0.000 2.378 11 V HA 0.935 5.080 4.120 0.042 0.000 0.288 11 V C 0.112 176.204 176.094 -0.003 0.000 1.016 11 V CA -0.316 61.981 62.300 -0.006 0.000 0.840 11 V CB 1.128 32.927 31.823 -0.041 0.000 0.994 11 V HN 1.071 nan 8.190 nan 0.000 0.431 12 A N 2.757 125.562 122.820 -0.024 0.000 2.582 12 A HA 0.578 4.923 4.320 0.042 0.000 0.297 12 A C 0.134 177.638 177.584 -0.133 0.000 1.059 12 A CA -0.266 51.736 52.037 -0.058 0.000 0.705 12 A CB 1.658 20.681 19.000 0.040 0.000 1.279 12 A HN 0.649 nan 8.150 nan 0.000 0.404 13 D N 0.759 120.964 120.400 -0.325 0.000 2.117 13 D HA 0.007 4.673 4.640 0.042 0.000 0.198 13 D C 0.231 176.358 176.300 -0.287 0.000 0.982 13 D CA 1.457 55.225 54.000 -0.387 0.000 0.828 13 D CB -0.143 40.291 40.800 -0.610 0.000 0.967 13 D HN 0.401 nan 8.370 nan 0.000 0.464 14 F N 0.784 120.758 119.950 0.039 0.000 2.472 14 F HA 0.211 4.743 4.527 0.009 0.000 0.364 14 F C 1.887 177.707 175.800 0.033 0.000 1.090 14 F CA -0.433 57.588 58.000 0.034 0.000 1.188 14 F CB 0.843 39.865 39.000 0.036 0.000 1.105 14 F HN -0.218 nan 8.300 nan 0.000 0.536 15 S N 1.814 117.631 115.700 0.196 0.000 2.382 15 S HA -0.174 4.321 4.470 0.042 0.000 0.228 15 S C 2.075 176.743 174.600 0.114 0.000 1.027 15 S CA 2.008 60.280 58.200 0.119 0.000 0.991 15 S CB -0.203 63.048 63.200 0.086 0.000 0.823 15 S HN 0.822 nan 8.310 nan 0.000 0.469 16 T N 2.133 116.760 114.554 0.122 0.000 2.684 16 T HA -0.171 4.204 4.350 0.042 0.000 0.267 16 T C 1.759 176.514 174.700 0.091 0.000 1.036 16 T CA 1.874 64.020 62.100 0.076 0.000 1.148 16 T CB -0.399 68.491 68.868 0.037 0.000 0.863 16 T HN 0.574 nan 8.240 nan 0.000 0.436 17 M N 1.066 120.760 119.600 0.157 0.000 2.108 17 M HA -0.117 4.388 4.480 0.042 0.000 0.261 17 M C 2.213 178.605 176.300 0.152 0.000 1.066 17 M CA 1.686 57.090 55.300 0.173 0.000 1.107 17 M CB -0.115 32.655 32.600 0.283 0.000 1.356 17 M HN 0.013 nan 8.290 nan 0.000 0.406 18 R N -0.666 119.914 120.500 0.133 0.000 2.120 18 R HA -0.093 4.272 4.340 0.042 0.000 0.234 18 R C 2.424 178.775 176.300 0.085 0.000 1.123 18 R CA 1.458 57.620 56.100 0.103 0.000 0.975 18 R CB -0.433 29.915 30.300 0.081 0.000 0.866 18 R HN 0.487 nan 8.270 nan 0.000 0.446 19 R N 0.706 121.252 120.500 0.076 0.000 2.062 19 R HA -0.003 4.362 4.340 0.042 0.000 0.229 19 R C 2.305 178.636 176.300 0.053 0.000 1.128 19 R CA 1.077 57.210 56.100 0.055 0.000 0.960 19 R CB -0.137 30.189 30.300 0.044 0.000 0.855 19 R HN 0.151 nan 8.270 nan 0.000 0.432 20 I N 0.152 120.756 120.570 0.057 0.000 2.099 20 I HA -0.316 3.880 4.170 0.042 0.000 0.239 20 I C 2.232 178.408 176.117 0.099 0.000 1.066 20 I CA 1.410 62.742 61.300 0.053 0.000 1.324 20 I CB -0.325 37.684 38.000 0.014 0.000 1.037 20 I HN 0.036 nan 8.210 nan 0.000 0.401 21 V N 0.805 120.808 119.914 0.147 0.000 2.332 21 V HA -0.309 3.836 4.120 0.042 0.000 0.248 21 V C 2.600 178.721 176.094 0.045 0.000 1.055 21 V CA 2.036 64.417 62.300 0.136 0.000 1.038 21 V CB -0.881 31.026 31.823 0.139 0.000 0.651 21 V HN 0.437 nan 8.190 nan 0.000 0.450 22 R N 0.046 120.572 120.500 0.043 0.000 2.152 22 R HA -0.149 4.217 4.340 0.042 0.000 0.232 22 R C 2.095 178.401 176.300 0.009 0.000 1.117 22 R CA 1.520 57.630 56.100 0.016 0.000 0.981 22 R CB -0.200 30.122 30.300 0.036 0.000 0.870 22 R HN 0.572 nan 8.270 nan 0.000 0.451 23 N N 0.423 119.137 118.700 0.023 0.000 2.290 23 N HA -0.073 4.692 4.740 0.042 0.000 0.179 23 N C 1.891 177.410 175.510 0.015 0.000 1.016 23 N CA 0.820 53.880 53.050 0.017 0.000 0.871 23 N CB 0.029 38.528 38.487 0.020 0.000 0.987 23 N HN 0.232 nan 8.380 nan 0.000 0.431 24 L N 1.114 122.354 121.223 0.028 0.000 2.046 24 L HA -0.123 4.242 4.340 0.042 0.000 0.208 24 L C 2.320 179.191 176.870 0.002 0.000 1.077 24 L CA 0.884 55.742 54.840 0.030 0.000 0.747 24 L CB -0.488 41.613 42.059 0.070 0.000 0.896 24 L HN 0.130 nan 8.230 nan 0.000 0.432 25 L N -0.209 120.991 121.223 -0.039 0.000 2.046 25 L HA -0.232 4.133 4.340 0.042 0.000 0.208 25 L C 2.668 179.548 176.870 0.017 0.000 1.077 25 L CA 1.336 56.138 54.840 -0.062 0.000 0.747 25 L CB -0.438 41.477 42.059 -0.240 0.000 0.896 25 L HN 0.240 nan 8.230 nan 0.000 0.432 26 K N 0.080 120.478 120.400 -0.004 0.000 2.148 26 K HA -0.237 4.108 4.320 0.042 0.000 0.204 26 K C 2.035 178.621 176.600 -0.023 0.000 1.050 26 K CA 1.263 57.546 56.287 -0.007 0.000 0.942 26 K CB 0.133 32.632 32.500 -0.001 0.000 0.724 26 K HN 0.056 nan 8.250 nan 0.000 0.446 27 E N 0.747 120.940 120.200 -0.012 0.000 2.150 27 E HA -0.111 4.264 4.350 0.042 0.000 0.193 27 E C 1.385 177.964 176.600 -0.035 0.000 0.985 27 E CA 1.061 57.451 56.400 -0.017 0.000 0.814 27 E CB -0.016 29.684 29.700 -0.001 0.000 0.752 27 E HN 0.328 nan 8.360 nan 0.000 0.466 28 L N -1.389 119.816 121.223 -0.029 0.000 2.591 28 L HA 0.266 4.631 4.340 0.042 0.000 0.228 28 L C 1.473 178.166 176.870 -0.295 0.000 1.133 28 L CA 0.456 55.256 54.840 -0.068 0.000 0.880 28 L CB 0.002 42.119 42.059 0.096 0.000 1.033 28 L HN 0.434 nan 8.230 nan 0.000 0.450 29 G N -0.446 108.198 108.800 -0.260 0.000 2.195 29 G HA2 -0.272 3.713 3.960 0.042 0.000 0.224 29 G HA3 -0.272 3.713 3.960 0.042 0.000 0.224 29 G C 0.046 174.709 174.900 -0.395 0.000 0.990 29 G CA -0.579 44.309 45.100 -0.354 0.000 0.639 29 G HN 0.145 nan 8.290 nan 0.000 0.514 30 F N 1.833 121.746 119.950 -0.061 0.000 2.413 30 F HA 0.475 5.027 4.527 0.042 0.000 0.359 30 F C 1.182 176.949 175.800 -0.055 0.000 1.122 30 F CA -0.389 57.577 58.000 -0.056 0.000 1.160 30 F CB 0.883 39.760 39.000 -0.206 0.000 1.146 30 F HN 0.062 nan 8.300 nan 0.000 0.514 31 N N 1.465 120.248 118.700 0.138 0.000 2.282 31 N HA -0.011 4.755 4.740 0.042 0.000 0.185 31 N C 0.123 175.702 175.510 0.116 0.000 1.099 31 N CA -0.118 52.986 53.050 0.090 0.000 0.878 31 N CB 0.117 38.632 38.487 0.046 0.000 0.993 31 N HN 0.429 nan 8.380 nan 0.000 0.481 32 N N 1.088 119.893 118.700 0.174 0.000 2.968 32 N HA 0.163 4.928 4.740 0.042 0.000 0.271 32 N C -1.623 174.024 175.510 0.228 0.000 1.174 32 N CA -0.068 53.082 53.050 0.168 0.000 1.096 32 N CB 0.339 38.924 38.487 0.164 0.000 1.403 32 N HN -0.134 nan 8.380 nan 0.000 0.522 33 V N 1.418 121.438 119.914 0.177 0.000 2.540 33 V HA 0.416 4.562 4.120 0.042 0.000 0.302 33 V C -0.047 176.155 176.094 0.180 0.000 1.035 33 V CA -0.801 61.618 62.300 0.199 0.000 0.873 33 V CB 1.821 33.708 31.823 0.107 0.000 0.992 33 V HN 0.374 nan 8.190 nan 0.000 0.428 34 E N 2.501 122.843 120.200 0.237 0.000 2.281 34 E HA 0.653 5.029 4.350 0.042 0.000 0.262 34 E C -1.063 175.630 176.600 0.156 0.000 0.933 34 E CA -0.620 55.906 56.400 0.211 0.000 0.809 34 E CB 2.908 32.810 29.700 0.337 0.000 1.242 34 E HN 0.752 nan 8.360 nan 0.000 0.418 35 E N -0.225 120.039 120.200 0.106 0.000 2.312 35 E HA 0.744 5.119 4.350 0.042 0.000 0.267 35 E C -1.313 175.307 176.600 0.033 0.000 0.894 35 E CA -0.943 55.496 56.400 0.066 0.000 0.773 35 E CB 2.227 31.963 29.700 0.060 0.000 1.241 35 E HN 0.456 nan 8.360 nan 0.000 0.432 36 A N 1.035 123.858 122.820 0.006 0.000 2.572 36 A HA 0.371 4.716 4.320 0.042 0.000 0.295 36 A C -0.265 177.303 177.584 -0.026 0.000 1.072 36 A CA -0.688 51.337 52.037 -0.020 0.000 0.691 36 A CB 1.111 20.079 19.000 -0.054 0.000 1.291 36 A HN 0.818 nan 8.150 nan 0.000 0.404 37 E N 0.013 120.192 120.200 -0.036 0.000 2.498 37 E HA 0.302 4.677 4.350 0.042 0.000 0.203 37 E C -0.383 176.168 176.600 -0.081 0.000 1.013 37 E CA 0.492 56.861 56.400 -0.053 0.000 0.927 37 E CB 0.098 29.773 29.700 -0.040 0.000 1.012 37 E HN 0.678 nan 8.360 nan 0.000 0.482 38 D N -1.799 118.555 120.400 -0.077 0.000 2.692 38 D HA 0.193 4.858 4.640 0.042 0.000 0.290 38 D C 0.844 177.091 176.300 -0.089 0.000 1.281 38 D CA -0.413 53.533 54.000 -0.090 0.000 0.804 38 D CB 0.214 40.966 40.800 -0.080 0.000 1.331 38 D HN -0.123 nan 8.370 nan 0.000 0.432 39 G N -0.580 108.161 108.800 -0.098 0.000 2.442 39 G HA2 -0.178 3.807 3.960 0.042 0.000 0.219 39 G HA3 -0.178 3.807 3.960 0.042 0.000 0.219 39 G C 1.251 176.099 174.900 -0.085 0.000 1.141 39 G CA 1.275 46.314 45.100 -0.102 0.000 0.763 39 G HN 0.309 nan 8.290 nan 0.000 0.554 40 V N 1.125 120.997 119.914 -0.071 0.000 2.307 40 V HA -0.138 4.007 4.120 0.042 0.000 0.245 40 V C 2.494 178.555 176.094 -0.055 0.000 1.045 40 V CA 2.152 64.418 62.300 -0.058 0.000 1.024 40 V CB -0.408 31.388 31.823 -0.046 0.000 0.651 40 V HN 0.398 nan 8.190 nan 0.000 0.449 41 D N 0.425 120.793 120.400 -0.053 0.000 2.123 41 D HA -0.161 4.504 4.640 0.042 0.000 0.196 41 D C 2.100 178.362 176.300 -0.064 0.000 0.992 41 D CA 1.662 55.634 54.000 -0.046 0.000 0.833 41 D CB -0.118 40.657 40.800 -0.041 0.000 0.954 41 D HN 0.366 nan 8.370 nan 0.000 0.455 42 A N 0.082 122.850 122.820 -0.086 0.000 1.877 42 A HA -0.091 4.255 4.320 0.042 0.000 0.216 42 A C 2.485 179.987 177.584 -0.138 0.000 1.186 42 A CA 1.211 53.172 52.037 -0.127 0.000 0.620 42 A CB -0.945 17.978 19.000 -0.129 0.000 0.822 42 A HN 0.358 nan 8.150 nan 0.000 0.443 43 L N -0.294 120.868 121.223 -0.103 0.000 2.131 43 L HA -0.228 4.137 4.340 0.042 0.000 0.210 43 L C 2.278 179.111 176.870 -0.062 0.000 1.092 43 L CA 1.577 56.365 54.840 -0.085 0.000 0.759 43 L CB -0.576 41.442 42.059 -0.069 0.000 0.903 43 L HN 0.510 nan 8.230 nan 0.000 0.435 44 N N -0.520 118.151 118.700 -0.050 0.000 2.244 44 N HA -0.167 4.598 4.740 0.042 0.000 0.183 44 N C 1.679 177.184 175.510 -0.008 0.000 1.016 44 N CA 0.839 53.875 53.050 -0.023 0.000 0.866 44 N CB 0.099 38.576 38.487 -0.017 0.000 0.980 44 N HN 0.337 nan 8.380 nan 0.000 0.430 45 K N 0.608 120.986 120.400 -0.037 0.000 2.137 45 K HA 0.087 4.432 4.320 0.042 0.000 0.202 45 K C 1.885 178.498 176.600 0.021 0.000 1.052 45 K CA 0.458 56.748 56.287 0.004 0.000 0.961 45 K CB 0.092 32.562 32.500 -0.050 0.000 0.741 45 K HN 0.090 nan 8.250 nan 0.000 0.452 46 L N 1.232 122.362 121.223 -0.156 0.000 2.083 46 L HA -0.204 4.161 4.340 0.042 0.000 0.209 46 L C 2.340 179.243 176.870 0.055 0.000 1.083 46 L CA 1.313 56.086 54.840 -0.111 0.000 0.752 46 L CB -0.353 41.602 42.059 -0.172 0.000 0.899 46 L HN 0.269 nan 8.230 nan 0.000 0.433 47 Q N -0.327 119.486 119.800 0.022 0.000 2.226 47 Q HA -0.158 4.207 4.340 0.042 0.000 0.204 47 Q C 2.308 178.341 176.000 0.055 0.000 0.975 47 Q CA 1.287 57.107 55.803 0.028 0.000 0.866 47 Q CB -0.166 28.576 28.738 0.006 0.000 0.915 47 Q HN 0.548 nan 8.270 nan 0.000 0.440 48 A N 0.726 123.599 122.820 0.089 0.000 2.121 48 A HA 0.192 4.537 4.320 0.042 0.000 0.218 48 A C 1.138 178.773 177.584 0.086 0.000 1.154 48 A CA 1.001 53.089 52.037 0.085 0.000 0.679 48 A CB -0.696 18.369 19.000 0.107 0.000 0.795 48 A HN 0.438 nan 8.150 nan 0.000 0.458 49 G N -2.729 106.154 108.800 0.138 0.000 2.828 49 G HA2 0.342 4.328 3.960 0.042 0.000 0.463 49 G HA3 0.342 4.328 3.960 0.042 0.000 0.463 49 G C 1.064 175.999 174.900 0.059 0.000 1.394 49 G CA 0.358 45.527 45.100 0.114 0.000 0.862 49 G HN 2.136 nan 8.290 nan 0.000 0.540 50 G N -2.098 106.706 108.800 0.006 0.000 2.147 50 G HA2 -0.061 3.924 3.960 0.042 0.000 0.244 50 G HA3 -0.061 3.924 3.960 0.042 0.000 0.244 50 G C 0.249 175.011 174.900 -0.229 0.000 1.005 50 G CA 1.293 46.329 45.100 -0.106 0.000 0.713 50 G HN 1.613 nan 8.290 nan 0.000 0.515 51 Y N -0.822 119.469 120.300 -0.015 0.000 2.419 51 Y HA 0.550 5.126 4.550 0.043 0.000 0.328 51 Y C 1.476 177.344 175.900 -0.054 0.000 1.162 51 Y CA 0.461 58.548 58.100 -0.023 0.000 1.174 51 Y CB 2.144 40.591 38.460 -0.021 0.000 1.228 51 Y HN 0.080 nan 8.280 nan 0.000 0.473 52 G N 0.922 109.764 108.800 0.070 0.000 2.945 52 G HA2 0.145 4.130 3.960 0.042 0.000 0.225 52 G HA3 0.145 4.130 3.960 0.042 0.000 0.225 52 G C -1.048 173.795 174.900 -0.096 0.000 1.046 52 G CA 0.249 45.331 45.100 -0.028 0.000 0.842 52 G HN 0.356 nan 8.290 nan 0.000 0.543 53 F N 0.459 120.225 119.950 -0.306 0.000 2.650 53 F HA 0.602 5.153 4.527 0.041 0.000 0.310 53 F C -1.440 174.225 175.800 -0.226 0.000 1.112 53 F CA -1.170 56.586 58.000 -0.408 0.000 0.986 53 F CB 2.072 40.451 39.000 -1.036 0.000 1.285 53 F HN -0.124 nan 8.300 nan 0.000 0.440 54 V N 6.189 126.154 119.914 0.085 0.000 2.604 54 V HA 0.562 4.708 4.120 0.042 0.000 0.305 54 V C -0.510 175.716 176.094 0.220 0.000 1.043 54 V CA -0.692 61.671 62.300 0.106 0.000 0.888 54 V CB 2.078 33.871 31.823 -0.050 0.000 0.995 54 V HN 0.568 nan 8.190 nan 0.000 0.429 55 I N 3.386 124.078 120.570 0.204 0.000 2.410 55 I HA 0.481 4.676 4.170 0.042 0.000 0.286 55 I C -0.238 175.933 176.117 0.089 0.000 1.009 55 I CA -0.090 61.312 61.300 0.170 0.000 1.111 55 I CB 1.938 40.036 38.000 0.163 0.000 1.262 55 I HN 0.617 nan 8.210 nan 0.000 0.443 56 S N 4.423 120.160 115.700 0.063 0.000 2.513 56 S HA 0.383 4.878 4.470 0.042 0.000 0.299 56 S C -0.741 173.904 174.600 0.076 0.000 1.087 56 S CA -0.619 57.599 58.200 0.030 0.000 1.012 56 S CB 1.724 64.898 63.200 -0.042 0.000 1.044 56 S HN 0.603 nan 8.310 nan 0.000 0.485 57 D N 1.968 122.415 120.400 0.079 0.000 2.398 57 D HA 0.168 4.833 4.640 0.042 0.000 0.247 57 D C 0.696 177.081 176.300 0.142 0.000 1.227 57 D CA -0.509 53.585 54.000 0.157 0.000 0.980 57 D CB 0.436 41.312 40.800 0.126 0.000 1.106 57 D HN 0.665 nan 8.370 nan 0.000 0.493 58 W N 0.754 122.086 121.300 0.054 0.000 2.539 58 W HA 0.054 4.736 4.660 0.038 0.000 0.299 58 W C -0.148 176.375 176.519 0.008 0.000 1.165 58 W CA 0.293 57.659 57.345 0.035 0.000 1.400 58 W CB 0.075 29.569 29.460 0.058 0.000 1.123 58 W HN 0.294 nan 8.180 nan 0.000 0.533 59 N N 1.377 120.234 118.700 0.262 0.000 2.422 59 N HA 0.289 5.054 4.740 0.042 0.000 0.266 59 N C -0.486 175.000 175.510 -0.041 0.000 1.007 59 N CA 0.429 53.560 53.050 0.134 0.000 0.941 59 N CB 1.355 39.963 38.487 0.200 0.000 1.115 59 N HN -0.038 nan 8.380 nan 0.000 0.492 60 M N 1.751 121.302 119.600 -0.081 0.000 2.520 60 M HA 0.432 4.937 4.480 0.042 0.000 0.283 60 M C -2.582 173.663 176.300 -0.092 0.000 1.237 60 M CA -1.550 53.667 55.300 -0.139 0.000 0.885 60 M CB 3.180 35.691 32.600 -0.150 0.000 1.727 60 M HN 0.215 nan 8.290 nan 0.000 0.468 61 P HA 0.415 nan 4.420 nan 0.000 0.278 61 P C -0.612 176.655 177.300 -0.056 0.000 1.266 61 P CA 0.021 63.089 63.100 -0.054 0.000 0.807 61 P CB 1.020 32.694 31.700 -0.045 0.000 1.094 62 N N -1.691 116.984 118.700 -0.043 0.000 1.823 62 N HA -0.215 4.551 4.740 0.042 0.000 0.214 62 N C 0.277 175.756 175.510 -0.051 0.000 0.706 62 N CA 1.909 54.934 53.050 -0.042 0.000 4.239 62 N CB -1.153 37.308 38.487 -0.042 0.000 0.705 62 N HN 0.631 nan 8.380 nan 0.000 0.239 63 M N 1.896 121.455 119.600 -0.068 0.000 2.265 63 M HA 0.175 4.680 4.480 0.042 0.000 0.262 63 M C -1.569 174.664 176.300 -0.112 0.000 1.026 63 M CA -0.565 54.685 55.300 -0.083 0.000 0.987 63 M CB 1.392 33.943 32.600 -0.082 0.000 1.937 63 M HN 0.226 nan 8.290 nan 0.000 0.481 64 D N 3.191 123.513 120.400 -0.131 0.000 2.414 64 D HA 0.329 4.994 4.640 0.042 0.000 0.259 64 D C 1.120 177.254 176.300 -0.276 0.000 1.269 64 D CA 0.198 54.085 54.000 -0.188 0.000 1.028 64 D CB 0.313 41.003 40.800 -0.184 0.000 1.093 64 D HN 0.655 nan 8.370 nan 0.000 0.545 65 G N -0.888 107.665 108.800 -0.411 0.000 2.402 65 G HA2 -0.200 3.785 3.960 0.042 0.000 0.216 65 G HA3 -0.200 3.785 3.960 0.042 0.000 0.216 65 G C 1.315 175.870 174.900 -0.574 0.000 1.162 65 G CA 0.837 45.652 45.100 -0.475 0.000 0.777 65 G HN 0.404 nan 8.290 nan 0.000 0.539 66 L N 0.737 121.468 121.223 -0.820 0.000 2.046 66 L HA 0.053 4.418 4.340 0.042 0.000 0.208 66 L C 2.554 179.245 176.870 -0.299 0.000 1.077 66 L CA 2.367 56.847 54.840 -0.600 0.000 0.747 66 L CB -0.633 41.123 42.059 -0.506 0.000 0.896 66 L HN 0.282 nan 8.230 nan 0.000 0.432 67 E N -0.726 119.323 120.200 -0.251 0.000 2.106 67 E HA -0.221 4.154 4.350 0.042 0.000 0.192 67 E C 2.062 178.573 176.600 -0.148 0.000 0.984 67 E CA 1.293 57.599 56.400 -0.157 0.000 0.806 67 E CB -0.461 29.162 29.700 -0.128 0.000 0.750 67 E HN 0.411 nan 8.360 nan 0.000 0.458 68 L N 0.090 121.207 121.223 -0.178 0.000 2.046 68 L HA -0.082 4.283 4.340 0.042 0.000 0.208 68 L C 2.163 178.950 176.870 -0.139 0.000 1.077 68 L CA 1.657 56.407 54.840 -0.149 0.000 0.747 68 L CB -0.862 41.101 42.059 -0.160 0.000 0.896 68 L HN 0.356 nan 8.230 nan 0.000 0.432 69 L N -0.182 120.943 121.223 -0.164 0.000 2.017 69 L HA -0.217 4.148 4.340 0.042 0.000 0.208 69 L C 2.465 179.275 176.870 -0.101 0.000 1.073 69 L CA 1.929 56.689 54.840 -0.133 0.000 0.745 69 L CB -0.749 41.222 42.059 -0.145 0.000 0.894 69 L HN 0.274 nan 8.230 nan 0.000 0.432 70 K N -1.255 119.086 120.400 -0.098 0.000 2.097 70 K HA -0.126 4.219 4.320 0.042 0.000 0.206 70 K C 1.879 178.440 176.600 -0.065 0.000 1.049 70 K CA 1.815 58.060 56.287 -0.071 0.000 0.933 70 K CB -0.505 31.957 32.500 -0.064 0.000 0.717 70 K HN 0.419 nan 8.250 nan 0.000 0.442 71 T N 1.903 116.413 114.554 -0.074 0.000 2.746 71 T HA -0.095 4.280 4.350 0.042 0.000 0.267 71 T C 1.981 176.644 174.700 -0.063 0.000 1.039 71 T CA 1.076 63.138 62.100 -0.065 0.000 1.142 71 T CB -0.190 68.636 68.868 -0.070 0.000 0.866 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 I N 0.632 121.158 120.570 -0.074 0.000 2.179 72 I HA -0.175 4.020 4.170 0.042 0.000 0.242 72 I C 2.747 178.826 176.117 -0.062 0.000 1.088 72 I CA 1.150 62.407 61.300 -0.072 0.000 1.357 72 I CB -0.214 37.733 38.000 -0.088 0.000 1.051 72 I HN 0.027 nan 8.210 nan 0.000 0.409 73 R N 0.677 121.141 120.500 -0.061 0.000 2.193 73 R HA -0.043 4.322 4.340 0.042 0.000 0.229 73 R C 1.908 178.183 176.300 -0.041 0.000 1.110 73 R CA 1.283 57.352 56.100 -0.051 0.000 0.988 73 R CB -0.640 29.631 30.300 -0.048 0.000 0.871 73 R HN 0.386 nan 8.270 nan 0.000 0.458 74 A N 0.462 123.257 122.820 -0.041 0.000 2.238 74 A HA -0.002 4.343 4.320 0.042 0.000 0.210 74 A C 0.486 178.052 177.584 -0.031 0.000 1.179 74 A CA -0.222 51.795 52.037 -0.033 0.000 0.827 74 A CB 0.137 19.118 19.000 -0.033 0.000 0.856 74 A HN 0.061 nan 8.150 nan 0.000 0.488 75 D N -0.264 120.115 120.400 -0.035 0.000 2.249 75 D HA 0.345 5.010 4.640 0.042 0.000 0.246 75 D C 1.328 177.612 176.300 -0.027 0.000 1.114 75 D CA 0.446 54.428 54.000 -0.030 0.000 0.854 75 D CB 1.660 42.440 40.800 -0.033 0.000 1.132 75 D HN 0.041 nan 8.370 nan 0.000 0.461 76 G N 3.230 112.017 108.800 -0.022 0.000 2.446 76 G HA2 -0.276 3.709 3.960 0.042 0.000 0.217 76 G HA3 -0.276 3.709 3.960 0.042 0.000 0.217 76 G C 1.354 176.242 174.900 -0.019 0.000 1.168 76 G CA 1.117 46.205 45.100 -0.019 0.000 0.771 76 G HN 0.614 nan 8.290 nan 0.000 0.551 77 A N -0.128 122.682 122.820 -0.017 0.000 2.015 77 A HA 0.226 4.571 4.320 0.042 0.000 0.219 77 A C 2.326 179.900 177.584 -0.018 0.000 1.163 77 A CA 1.533 53.562 52.037 -0.014 0.000 0.646 77 A CB -0.188 18.808 19.000 -0.008 0.000 0.806 77 A HN 0.418 nan 8.150 nan 0.000 0.448 78 M N -0.386 119.199 119.600 -0.025 0.000 2.367 78 M HA -0.009 4.496 4.480 0.042 0.000 0.256 78 M C 1.835 178.106 176.300 -0.048 0.000 1.091 78 M CA 0.724 56.003 55.300 -0.035 0.000 1.049 78 M CB 0.239 32.815 32.600 -0.040 0.000 1.406 78 M HN 0.471 nan 8.290 nan 0.000 0.498 79 S N 0.852 116.527 115.700 -0.042 0.000 2.493 79 S HA -0.086 4.409 4.470 0.042 0.000 0.243 79 S C 1.762 176.330 174.600 -0.054 0.000 0.991 79 S CA 1.086 59.258 58.200 -0.047 0.000 0.957 79 S CB -0.505 62.673 63.200 -0.037 0.000 0.756 79 S HN 0.491 nan 8.310 nan 0.000 0.521 80 A N 0.763 123.551 122.820 -0.054 0.000 2.195 80 A HA 0.458 4.803 4.320 0.042 0.000 0.210 80 A C 0.840 178.369 177.584 -0.091 0.000 1.165 80 A CA -0.319 51.681 52.037 -0.061 0.000 0.806 80 A CB -0.295 18.678 19.000 -0.045 0.000 0.847 80 A HN 0.497 nan 8.150 nan 0.000 0.482 81 L N 1.524 122.686 121.223 -0.102 0.000 2.559 81 L HA 0.097 4.462 4.340 0.042 0.000 0.274 81 L C -2.313 174.414 176.870 -0.238 0.000 1.205 81 L CA -1.285 53.463 54.840 -0.153 0.000 0.907 81 L CB 0.373 42.354 42.059 -0.130 0.000 1.153 81 L HN 0.105 nan 8.230 nan 0.000 0.490 82 P HA 0.123 nan 4.420 nan 0.000 0.276 82 P C -1.030 175.897 177.300 -0.623 0.000 1.243 82 P CA -0.111 62.638 63.100 -0.585 0.000 0.768 82 P CB 0.974 32.078 31.700 -0.992 0.000 0.856 83 V N 5.169 124.859 119.914 -0.375 0.000 2.443 83 V HA 0.265 4.410 4.120 0.042 0.000 0.293 83 V C -0.339 175.707 176.094 -0.080 0.000 1.021 83 V CA -0.676 61.499 62.300 -0.207 0.000 0.848 83 V CB 1.693 33.440 31.823 -0.128 0.000 0.998 83 V HN 0.349 nan 8.190 nan 0.000 0.424 84 L N 6.723 127.978 121.223 0.052 0.000 2.265 84 L HA 0.622 4.987 4.340 0.042 0.000 0.289 84 L C -0.220 176.714 176.870 0.107 0.000 1.033 84 L CA 0.037 54.947 54.840 0.118 0.000 0.814 84 L CB 1.155 43.346 42.059 0.220 0.000 1.203 84 L HN 0.497 nan 8.230 nan 0.000 0.423 85 M N 5.606 125.292 119.600 0.144 0.000 2.144 85 M HA 0.361 4.866 4.480 0.042 0.000 0.356 85 M C -0.548 175.909 176.300 0.261 0.000 1.217 85 M CA -0.432 54.998 55.300 0.218 0.000 1.087 85 M CB 1.343 34.145 32.600 0.337 0.000 1.609 85 M HN 0.248 nan 8.290 nan 0.000 0.467 86 V N 2.656 122.728 119.914 0.264 0.000 2.439 86 V HA 0.572 4.717 4.120 0.042 0.000 0.282 86 V C 0.438 176.746 176.094 0.356 0.000 1.039 86 V CA -0.321 62.133 62.300 0.258 0.000 0.913 86 V CB 1.487 33.461 31.823 0.252 0.000 0.983 86 V HN 0.963 nan 8.190 nan 0.000 0.460 87 T N 3.063 117.775 114.554 0.264 0.000 2.887 87 T HA 0.787 5.162 4.350 0.042 0.000 0.292 87 T C -0.494 174.254 174.700 0.080 0.000 1.087 87 T CA 0.018 62.186 62.100 0.113 0.000 1.009 87 T CB 1.816 70.620 68.868 -0.106 0.000 1.203 87 T HN 0.977 nan 8.240 nan 0.000 0.518 88 A N 1.492 124.295 122.820 -0.028 0.000 2.295 88 A HA 0.668 5.013 4.320 0.042 0.000 0.318 88 A C 0.166 177.728 177.584 -0.037 0.000 1.134 88 A CA -0.587 51.448 52.037 -0.003 0.000 0.827 88 A CB 0.483 19.477 19.000 -0.010 0.000 1.136 88 A HN 0.918 nan 8.150 nan 0.000 0.493 89 E N 0.441 120.638 120.200 -0.005 0.000 2.410 89 E HA 0.363 4.739 4.350 0.042 0.000 0.255 89 E C 0.993 177.570 176.600 -0.038 0.000 1.194 89 E CA 0.819 57.213 56.400 -0.011 0.000 0.955 89 E CB 0.312 30.016 29.700 0.007 0.000 0.988 89 E HN 1.742 nan 8.360 nan 0.000 0.461 90 A N 1.818 124.615 122.820 -0.039 0.000 3.396 90 A HA -0.251 4.094 4.320 0.042 0.000 0.267 90 A C 0.121 177.662 177.584 -0.072 0.000 1.139 90 A CA 1.890 53.899 52.037 -0.046 0.000 1.115 90 A CB -1.629 17.350 19.000 -0.036 0.000 1.133 90 A HN 0.517 nan 8.150 nan 0.000 0.920 91 K N -0.384 119.953 120.400 -0.105 0.000 2.606 91 K HA 0.289 4.634 4.320 0.042 0.000 0.196 91 K C 0.825 177.307 176.600 -0.196 0.000 1.048 91 K CA 0.055 56.247 56.287 -0.159 0.000 1.017 91 K CB 0.910 33.279 32.500 -0.219 0.000 1.413 91 K HN 0.392 nan 8.250 nan 0.000 0.568 92 K N 2.373 122.683 120.400 -0.151 0.000 2.155 92 K HA -0.136 4.209 4.320 0.042 0.000 0.203 92 K C 1.389 177.880 176.600 -0.182 0.000 1.052 92 K CA 1.321 57.508 56.287 -0.166 0.000 0.948 92 K CB 0.452 32.885 32.500 -0.112 0.000 0.728 92 K HN 0.494 nan 8.250 nan 0.000 0.448 93 E N 0.666 120.775 120.200 -0.150 0.000 2.130 93 E HA -0.238 4.137 4.350 0.042 0.000 0.196 93 E C 1.239 177.740 176.600 -0.165 0.000 0.998 93 E CA 1.309 57.635 56.400 -0.123 0.000 0.806 93 E CB -0.535 29.111 29.700 -0.091 0.000 0.738 93 E HN 0.260 nan 8.360 nan 0.000 0.459 94 N N 1.035 119.554 118.700 -0.301 0.000 2.188 94 N HA -0.016 4.749 4.740 0.042 0.000 0.184 94 N C 2.048 177.320 175.510 -0.398 0.000 1.018 94 N CA 0.993 53.719 53.050 -0.540 0.000 0.858 94 N CB -0.242 37.648 38.487 -0.995 0.000 0.989 94 N HN 0.276 nan 8.380 nan 0.000 0.426 95 I N 0.457 120.808 120.570 -0.365 0.000 2.202 95 I HA -0.197 3.998 4.170 0.042 0.000 0.242 95 I C 1.725 177.700 176.117 -0.237 0.000 1.091 95 I CA 0.864 61.912 61.300 -0.420 0.000 1.368 95 I CB -0.196 37.438 38.000 -0.611 0.000 1.058 95 I HN 0.048 nan 8.210 nan 0.000 0.410 96 I N 0.903 121.375 120.570 -0.164 0.000 2.179 96 I HA -0.277 3.918 4.170 0.042 0.000 0.242 96 I C 2.840 178.945 176.117 -0.019 0.000 1.088 96 I CA 1.368 62.619 61.300 -0.082 0.000 1.357 96 I CB -0.658 37.305 38.000 -0.062 0.000 1.051 96 I HN 0.155 nan 8.210 nan 0.000 0.409 97 A N 0.961 123.790 122.820 0.015 0.000 1.917 97 A HA -0.230 4.116 4.320 0.042 0.000 0.219 97 A C 2.546 180.224 177.584 0.156 0.000 1.182 97 A CA 2.232 54.333 52.037 0.106 0.000 0.633 97 A CB -0.933 18.183 19.000 0.194 0.000 0.819 97 A HN 0.463 nan 8.150 nan 0.000 0.448 98 A N -0.461 122.488 122.820 0.215 0.000 1.930 98 A HA 0.237 4.582 4.320 0.042 0.000 0.217 98 A C 2.496 180.141 177.584 0.102 0.000 1.175 98 A CA 1.915 54.085 52.037 0.222 0.000 0.627 98 A CB -0.951 18.245 19.000 0.326 0.000 0.815 98 A HN 1.025 nan 8.150 nan 0.000 0.443 99 A N -0.318 122.535 122.820 0.055 0.000 1.858 99 A HA -0.227 4.118 4.320 0.042 0.000 0.216 99 A C 2.096 179.697 177.584 0.028 0.000 1.190 99 A CA 1.668 53.726 52.037 0.035 0.000 0.617 99 A CB -0.727 18.276 19.000 0.006 0.000 0.827 99 A HN 0.624 nan 8.150 nan 0.000 0.443 100 Q N -0.708 119.106 119.800 0.024 0.000 2.234 100 Q HA -0.083 4.282 4.340 0.042 0.000 0.206 100 Q C 2.021 178.031 176.000 0.016 0.000 0.980 100 Q CA 1.288 57.102 55.803 0.018 0.000 0.869 100 Q CB -0.353 28.395 28.738 0.017 0.000 0.912 100 Q HN 0.679 nan 8.270 nan 0.000 0.436 101 A N -0.070 122.764 122.820 0.024 0.000 2.251 101 A HA 0.339 4.685 4.320 0.042 0.000 0.209 101 A C 1.354 178.934 177.584 -0.006 0.000 1.187 101 A CA 0.671 52.711 52.037 0.005 0.000 0.823 101 A CB -0.023 18.977 19.000 -0.000 0.000 0.846 101 A HN 0.425 nan 8.150 nan 0.000 0.486 102 G N -1.649 107.153 108.800 0.004 0.000 2.140 102 G HA2 0.163 4.149 3.960 0.042 0.000 0.211 102 G HA3 0.163 4.149 3.960 0.042 0.000 0.211 102 G C 0.284 175.178 174.900 -0.012 0.000 1.013 102 G CA 0.127 45.222 45.100 -0.008 0.000 0.705 102 G HN 1.498 nan 8.290 nan 0.000 0.508 103 A N 0.160 122.989 122.820 0.015 0.000 2.477 103 A HA 0.712 5.057 4.320 0.042 0.000 0.246 103 A C 1.617 179.210 177.584 0.015 0.000 1.078 103 A CA 1.055 53.105 52.037 0.022 0.000 0.770 103 A CB 0.435 19.488 19.000 0.089 0.000 1.011 103 A HN 1.022 nan 8.150 nan 0.000 0.494 104 S N 1.072 116.754 115.700 -0.031 0.000 2.419 104 S HA 0.243 4.738 4.470 0.042 0.000 0.233 104 S C 1.003 175.606 174.600 0.006 0.000 1.016 104 S CA 1.105 59.276 58.200 -0.048 0.000 0.974 104 S CB -0.171 62.939 63.200 -0.149 0.000 0.786 104 S HN 1.544 nan 8.310 nan 0.000 0.492 105 G N -0.288 108.544 108.800 0.053 0.000 2.349 105 G HA2 0.512 4.497 3.960 0.042 0.000 0.294 105 G HA3 0.512 4.497 3.960 0.042 0.000 0.294 105 G C -1.944 173.052 174.900 0.160 0.000 1.380 105 G CA -0.802 44.350 45.100 0.087 0.000 0.811 105 G HN 0.252 nan 8.290 nan 0.000 0.519 106 Y N -1.922 118.394 120.300 0.026 0.000 2.588 106 Y HA 0.856 5.430 4.550 0.041 0.000 0.343 106 Y C -1.259 174.643 175.900 0.004 0.000 1.065 106 Y CA -1.852 56.273 58.100 0.042 0.000 1.038 106 Y CB 1.934 40.431 38.460 0.063 0.000 1.297 106 Y HN 1.034 nan 8.280 nan 0.000 0.467 107 V N 2.923 122.787 119.914 -0.083 0.000 2.760 107 V HA 0.707 4.853 4.120 0.042 0.000 0.309 107 V C -1.539 174.609 176.094 0.090 0.000 1.077 107 V CA -0.788 61.407 62.300 -0.176 0.000 0.910 107 V CB 1.966 33.592 31.823 -0.328 0.000 1.008 107 V HN 0.869 nan 8.190 nan 0.000 0.424 108 V N 7.295 127.295 119.914 0.144 0.000 2.509 108 V HA 0.475 4.620 4.120 0.042 0.000 0.284 108 V C 0.182 176.454 176.094 0.297 0.000 1.047 108 V CA -0.546 61.886 62.300 0.221 0.000 0.952 108 V CB 1.552 33.487 31.823 0.187 0.000 0.988 108 V HN 0.971 nan 8.190 nan 0.000 0.469 109 K N 5.843 126.408 120.400 0.275 0.000 2.123 109 K HA 0.683 5.028 4.320 0.042 0.000 0.259 109 K C -2.666 173.976 176.600 0.070 0.000 0.960 109 K CA -1.655 54.766 56.287 0.224 0.000 0.872 109 K CB 1.576 34.213 32.500 0.228 0.000 1.079 109 K HN 0.450 nan 8.250 nan 0.000 0.440 110 P HA 0.131 nan 4.420 nan 0.000 0.274 110 P C -1.130 176.122 177.300 -0.080 0.000 1.231 110 P CA -0.284 62.723 63.100 -0.156 0.000 0.790 110 P CB 0.209 31.812 31.700 -0.161 0.000 0.951 111 F N -1.491 118.466 119.950 0.012 0.000 2.576 111 F HA 0.620 5.171 4.527 0.041 0.000 0.313 111 F C 0.234 176.034 175.800 -0.001 0.000 1.078 111 F CA -1.163 56.840 58.000 0.004 0.000 0.921 111 F CB 0.728 39.730 39.000 0.003 0.000 1.232 111 F HN 0.356 nan 8.300 nan 0.000 0.459 112 T N -0.847 113.814 114.554 0.179 0.000 2.847 112 T HA 0.574 4.949 4.350 0.042 0.000 0.279 112 T C 1.153 175.967 174.700 0.189 0.000 0.984 112 T CA -0.163 62.002 62.100 0.108 0.000 0.988 112 T CB 1.393 70.299 68.868 0.063 0.000 1.040 112 T HN 1.064 nan 8.240 nan 0.000 0.528 113 A N 0.970 123.858 122.820 0.113 0.000 1.940 113 A HA 0.137 4.483 4.320 0.042 0.000 0.219 113 A C 2.646 180.278 177.584 0.080 0.000 1.176 113 A CA 1.981 54.082 52.037 0.106 0.000 0.631 113 A CB -1.590 17.445 19.000 0.059 0.000 0.814 113 A HN 1.264 nan 8.150 nan 0.000 0.446 114 A N -1.058 121.799 122.820 0.061 0.000 1.902 114 A HA -0.080 4.265 4.320 0.042 0.000 0.217 114 A C 2.315 179.919 177.584 0.033 0.000 1.181 114 A CA 2.300 54.361 52.037 0.040 0.000 0.623 114 A CB -1.224 17.795 19.000 0.032 0.000 0.818 114 A HN 0.441 nan 8.150 nan 0.000 0.443 115 T N 0.125 114.711 114.554 0.052 0.000 2.737 115 T HA -0.128 4.247 4.350 0.042 0.000 0.265 115 T C 1.861 176.540 174.700 -0.035 0.000 1.038 115 T CA 1.469 63.582 62.100 0.022 0.000 1.144 115 T CB -0.425 68.480 68.868 0.063 0.000 0.866 115 T HN 0.339 nan 8.240 nan 0.000 0.434 116 L N 1.512 122.717 121.223 -0.031 0.000 2.012 116 L HA -0.095 4.270 4.340 0.042 0.000 0.210 116 L C 2.449 179.250 176.870 -0.115 0.000 1.073 116 L CA 2.019 56.764 54.840 -0.160 0.000 0.748 116 L CB -0.646 41.316 42.059 -0.162 0.000 0.891 116 L HN 0.298 nan 8.230 nan 0.000 0.431 117 E N -0.678 119.498 120.200 -0.041 0.000 2.077 117 E HA -0.306 4.069 4.350 0.042 0.000 0.193 117 E C 2.121 178.709 176.600 -0.020 0.000 0.989 117 E CA 1.385 57.778 56.400 -0.012 0.000 0.800 117 E CB -0.248 29.469 29.700 0.028 0.000 0.746 117 E HN 0.710 nan 8.360 nan 0.000 0.452 118 E N 0.393 120.578 120.200 -0.026 0.000 2.038 118 E HA -0.247 4.128 4.350 0.042 0.000 0.195 118 E C 1.940 178.504 176.600 -0.059 0.000 1.000 118 E CA 1.282 57.666 56.400 -0.028 0.000 0.803 118 E CB 0.087 29.771 29.700 -0.028 0.000 0.750 118 E HN 0.088 nan 8.360 nan 0.000 0.448 119 K N 0.356 120.693 120.400 -0.106 0.000 2.097 119 K HA -0.082 4.263 4.320 0.042 0.000 0.205 119 K C 2.362 178.874 176.600 -0.147 0.000 1.050 119 K CA 0.588 56.791 56.287 -0.139 0.000 0.938 119 K CB -0.255 32.127 32.500 -0.197 0.000 0.718 119 K HN 0.309 nan 8.250 nan 0.000 0.442 120 L N 1.310 122.423 121.223 -0.184 0.000 2.056 120 L HA -0.199 4.166 4.340 0.042 0.000 0.207 120 L C 1.969 178.648 176.870 -0.319 0.000 1.078 120 L CA 1.082 55.723 54.840 -0.331 0.000 0.749 120 L CB -0.474 41.385 42.059 -0.334 0.000 0.901 120 L HN 0.186 nan 8.230 nan 0.000 0.433 121 N N 0.309 118.970 118.700 -0.066 0.000 2.120 121 N HA -0.163 4.602 4.740 0.042 0.000 0.188 121 N C 1.723 177.269 175.510 0.061 0.000 1.024 121 N CA 1.140 54.242 53.050 0.087 0.000 0.852 121 N CB -0.133 38.423 38.487 0.114 0.000 1.003 121 N HN 0.315 nan 8.380 nan 0.000 0.424 122 K N 0.636 121.036 120.400 -0.000 0.000 2.063 122 K HA -0.031 4.314 4.320 0.042 0.000 0.208 122 K C 2.077 178.684 176.600 0.011 0.000 1.048 122 K CA 0.842 57.135 56.287 0.009 0.000 0.928 122 K CB -0.160 32.329 32.500 -0.017 0.000 0.713 122 K HN 0.192 nan 8.250 nan 0.000 0.442 123 I N 0.254 120.795 120.570 -0.048 0.000 2.226 123 I HA -0.256 3.939 4.170 0.042 0.000 0.245 123 I C 1.920 178.072 176.117 0.058 0.000 1.100 123 I CA 1.152 62.427 61.300 -0.042 0.000 1.374 123 I CB -0.289 37.669 38.000 -0.071 0.000 1.057 123 I HN 0.014 nan 8.210 nan 0.000 0.413 124 F N 1.570 121.603 119.950 0.139 0.000 2.269 124 F HA -0.199 4.353 4.527 0.042 0.000 0.301 124 F C 2.502 178.349 175.800 0.077 0.000 1.082 124 F CA 1.378 59.452 58.000 0.123 0.000 1.360 124 F CB -0.904 38.181 39.000 0.142 0.000 1.041 124 F HN 0.319 nan 8.300 nan 0.000 0.512 125 E N 0.488 120.825 120.200 0.229 0.000 2.033 125 E HA -0.165 4.210 4.350 0.042 0.000 0.189 125 E C 1.947 178.609 176.600 0.102 0.000 0.979 125 E CA 0.958 57.443 56.400 0.142 0.000 0.802 125 E CB -0.554 29.207 29.700 0.103 0.000 0.763 125 E HN 0.270 nan 8.360 nan 0.000 0.449 126 K N 0.283 120.732 120.400 0.082 0.000 2.044 126 K HA -0.154 4.191 4.320 0.042 0.000 0.210 126 K C 1.947 178.578 176.600 0.052 0.000 1.049 126 K CA 1.683 58.002 56.287 0.053 0.000 0.927 126 K CB -0.149 32.371 32.500 0.033 0.000 0.713 126 K HN 0.129 nan 8.250 nan 0.000 0.443 127 L N -0.620 120.647 121.223 0.073 0.000 2.529 127 L HA 0.178 4.543 4.340 0.042 0.000 0.223 127 L C 0.546 177.459 176.870 0.072 0.000 1.113 127 L CA 0.450 55.327 54.840 0.061 0.000 0.861 127 L CB -0.028 42.062 42.059 0.052 0.000 1.012 127 L HN 0.342 nan 8.230 nan 0.000 0.461 128 G N 0.514 109.372 108.800 0.096 0.000 2.815 128 G HA2 -0.200 3.785 3.960 0.042 0.000 0.234 128 G HA3 -0.200 3.785 3.960 0.042 0.000 0.234 128 G C -0.429 174.512 174.900 0.068 0.000 0.971 128 G CA 0.153 45.298 45.100 0.075 0.000 1.124 128 G HN 0.123 nan 8.290 nan 0.000 0.435 129 M N 0.000 119.643 119.600 0.072 0.000 2.572 129 M HA 0.000 4.505 4.480 0.042 0.000 0.227 129 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 129 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411