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 3ilx_1_B DATA FIRST_RESID 54 DATA SEQUENCE AKVILYARVS SNTXXDDLAN QVKYLEEQVK EYDLVITDIG SGLNXKRKGF DATA SEQUENCE LKLLRXILNN EVSRVITAYP DRLVRFGFEI LEEVCKAHNC EIVVLNQEDK DATA SEQUENCE TPEEELVEDL ATILVSFSGK LHGXRSQKYE KVKKCAEELK N 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 54 A HA 0.000 nan 4.320 nan 0.000 0.244 54 A C 0.000 177.591 177.584 0.011 0.000 1.274 54 A CA 0.000 52.043 52.037 0.009 0.000 0.836 54 A CB 0.000 19.005 19.000 0.008 0.000 0.831 55 K N 0.543 120.951 120.400 0.012 0.000 2.298 55 K HA 0.452 4.765 4.320 -0.011 0.000 0.280 55 K C -0.204 176.415 176.600 0.032 0.000 1.032 55 K CA -0.190 56.109 56.287 0.020 0.000 0.958 55 K CB 1.966 34.477 32.500 0.019 0.000 0.978 55 K HN 0.257 nan 8.250 nan 0.000 0.472 56 V N 5.520 125.463 119.914 0.048 0.000 2.370 56 V HA 0.360 4.473 4.120 -0.011 0.000 0.279 56 V C 0.238 176.392 176.094 0.100 0.000 1.029 56 V CA -0.611 61.731 62.300 0.069 0.000 0.870 56 V CB 0.814 32.685 31.823 0.079 0.000 0.984 56 V HN 0.553 nan 8.190 nan 0.000 0.451 57 I N 5.844 126.464 120.570 0.083 0.000 2.474 57 I HA 0.471 4.634 4.170 -0.011 0.000 0.294 57 I C -0.593 175.572 176.117 0.080 0.000 1.005 57 I CA -0.641 60.715 61.300 0.093 0.000 1.113 57 I CB 2.015 40.062 38.000 0.079 0.000 1.289 57 I HN 0.340 nan 8.210 nan 0.000 0.436 58 L N 6.002 127.259 121.223 0.056 0.000 2.282 58 L HA 0.407 4.740 4.340 -0.011 0.000 0.288 58 L C -1.028 175.896 176.870 0.089 0.000 1.033 58 L CA -0.670 54.174 54.840 0.007 0.000 0.807 58 L CB 0.843 42.806 42.059 -0.160 0.000 1.209 58 L HN 0.484 nan 8.230 nan 0.000 0.423 59 Y N 3.083 123.389 120.300 0.010 0.000 2.341 59 Y HA 0.708 5.236 4.550 -0.037 0.000 0.338 59 Y C -0.466 175.462 175.900 0.048 0.000 0.965 59 Y CA -0.665 57.462 58.100 0.045 0.000 1.108 59 Y CB 1.645 40.156 38.460 0.084 0.000 1.180 59 Y HN 0.629 nan 8.280 nan 0.000 0.458 60 A N 7.214 129.660 122.820 -0.625 0.000 2.393 60 A HA 0.863 5.176 4.320 -0.011 0.000 0.306 60 A C -1.358 175.899 177.584 -0.546 0.000 1.050 60 A CA -0.915 50.892 52.037 -0.384 0.000 0.724 60 A CB 1.532 20.415 19.000 -0.195 0.000 1.248 60 A HN 0.811 nan 8.150 nan 0.000 0.424 61 R N 1.058 121.410 120.500 -0.246 0.000 2.584 61 R HA 0.629 4.962 4.340 -0.011 0.000 0.276 61 R C -1.709 174.573 176.300 -0.030 0.000 1.046 61 R CA -0.419 55.598 56.100 -0.138 0.000 0.906 61 R CB 2.142 32.449 30.300 0.012 0.000 1.215 61 R HN 1.079 nan 8.270 nan 0.000 0.449 62 V N 0.438 120.337 119.914 -0.025 0.000 2.914 62 V HA 0.502 4.615 4.120 -0.011 0.000 0.314 62 V C 0.421 176.514 176.094 -0.003 0.000 1.084 62 V CA -0.622 61.673 62.300 -0.008 0.000 0.963 62 V CB 2.148 33.964 31.823 -0.012 0.000 1.025 62 V HN 0.803 nan 8.190 nan 0.000 0.432 63 S N 1.683 117.380 115.700 -0.003 0.000 2.387 63 S HA 0.107 4.570 4.470 -0.011 0.000 0.226 63 S C 0.814 175.413 174.600 -0.002 0.000 1.026 63 S CA 1.152 59.351 58.200 -0.002 0.000 0.972 63 S CB -0.205 62.990 63.200 -0.008 0.000 0.814 63 S HN 1.453 nan 8.310 nan 0.000 0.477 64 S N 0.457 116.153 115.700 -0.006 0.000 2.565 64 S HA 0.401 4.864 4.470 -0.011 0.000 0.269 64 S C -1.574 173.021 174.600 -0.008 0.000 1.153 64 S CA -1.019 57.178 58.200 -0.006 0.000 0.835 64 S CB 0.910 64.106 63.200 -0.005 0.000 1.122 64 S HN 0.031 nan 8.310 nan 0.000 0.462 65 N N 2.526 121.222 118.700 -0.007 0.000 2.605 65 N HA 0.372 5.106 4.740 -0.011 0.000 0.258 65 N C 0.697 176.202 175.510 -0.008 0.000 1.156 65 N CA 0.498 53.543 53.050 -0.008 0.000 1.008 65 N CB 0.456 38.940 38.487 -0.007 0.000 1.354 65 N HN 0.964 nan 8.380 nan 0.000 0.509 70 D N 2.200 122.597 120.400 -0.006 0.000 2.117 70 D HA -0.092 4.542 4.640 -0.011 0.000 0.198 70 D C 1.867 178.165 176.300 -0.003 0.000 0.982 70 D CA 0.570 54.566 54.000 -0.005 0.000 0.828 70 D CB 0.398 41.193 40.800 -0.009 0.000 0.967 70 D HN 0.298 nan 8.370 nan 0.000 0.464 71 L N 1.238 122.455 121.223 -0.009 0.000 2.005 71 L HA 0.015 4.348 4.340 -0.011 0.000 0.207 71 L C 2.239 179.100 176.870 -0.015 0.000 1.072 71 L CA 1.725 56.554 54.840 -0.018 0.000 0.744 71 L CB -0.925 41.118 42.059 -0.027 0.000 0.895 71 L HN -0.012 nan 8.230 nan 0.000 0.433 72 A N -0.199 122.616 122.820 -0.009 0.000 1.927 72 A HA -0.283 4.030 4.320 -0.011 0.000 0.220 72 A C 2.095 179.683 177.584 0.005 0.000 1.185 72 A CA 2.221 54.255 52.037 -0.004 0.000 0.639 72 A CB -0.922 18.078 19.000 0.001 0.000 0.820 72 A HN 0.642 nan 8.150 nan 0.000 0.451 73 N N -0.776 117.930 118.700 0.010 0.000 2.216 73 N HA -0.138 4.595 4.740 -0.011 0.000 0.183 73 N C 1.873 177.412 175.510 0.049 0.000 1.017 73 N CA 1.385 54.450 53.050 0.024 0.000 0.861 73 N CB -0.447 38.047 38.487 0.012 0.000 0.986 73 N HN 0.765 nan 8.380 nan 0.000 0.428 74 Q N 0.675 120.498 119.800 0.039 0.000 2.050 74 Q HA -0.075 4.259 4.340 -0.011 0.000 0.202 74 Q C 1.788 177.825 176.000 0.063 0.000 0.980 74 Q CA 1.177 57.021 55.803 0.069 0.000 0.840 74 Q CB 0.129 28.892 28.738 0.042 0.000 0.898 74 Q HN 0.073 nan 8.270 nan 0.000 0.424 75 V N 1.208 121.122 119.914 -0.000 0.000 2.332 75 V HA -0.299 3.814 4.120 -0.011 0.000 0.248 75 V C 2.240 178.303 176.094 -0.052 0.000 1.055 75 V CA 2.121 64.391 62.300 -0.050 0.000 1.038 75 V CB -0.493 31.296 31.823 -0.056 0.000 0.651 75 V HN 0.338 nan 8.190 nan 0.000 0.450 76 K N -1.143 119.258 120.400 0.001 0.000 2.063 76 K HA -0.229 4.084 4.320 -0.011 0.000 0.208 76 K C 2.197 178.811 176.600 0.023 0.000 1.048 76 K CA 2.058 58.352 56.287 0.011 0.000 0.928 76 K CB -0.361 32.163 32.500 0.039 0.000 0.713 76 K HN 0.593 nan 8.250 nan 0.000 0.442 77 Y N 1.556 121.819 120.300 -0.061 0.000 2.163 77 Y HA -0.185 4.356 4.550 -0.015 0.000 0.288 77 Y C 1.695 177.542 175.900 -0.089 0.000 1.136 77 Y CA 1.312 59.373 58.100 -0.064 0.000 1.147 77 Y CB -0.333 38.091 38.460 -0.060 0.000 0.987 77 Y HN -0.062 nan 8.280 nan 0.000 0.509 78 L N 0.219 121.291 121.223 -0.253 0.000 2.012 78 L HA -0.263 4.071 4.340 -0.011 0.000 0.210 78 L C 2.351 179.010 176.870 -0.352 0.000 1.073 78 L CA 2.149 56.782 54.840 -0.345 0.000 0.748 78 L CB -0.622 41.307 42.059 -0.217 0.000 0.891 78 L HN 0.287 nan 8.230 nan 0.000 0.431 79 E N -0.729 119.280 120.200 -0.317 0.000 2.268 79 E HA -0.212 4.132 4.350 -0.011 0.000 0.195 79 E C 2.037 178.564 176.600 -0.123 0.000 0.995 79 E CA 0.523 56.733 56.400 -0.316 0.000 0.836 79 E CB -0.042 29.499 29.700 -0.265 0.000 0.763 79 E HN 0.399 nan 8.360 nan 0.000 0.491 80 E N 1.145 121.261 120.200 -0.140 0.000 2.072 80 E HA -0.176 4.167 4.350 -0.011 0.000 0.190 80 E C 1.959 178.477 176.600 -0.136 0.000 0.982 80 E CA 0.916 57.259 56.400 -0.095 0.000 0.803 80 E CB 0.235 29.894 29.700 -0.068 0.000 0.755 80 E HN 0.249 nan 8.360 nan 0.000 0.453 81 Q N -0.077 119.561 119.800 -0.270 0.000 2.049 81 Q HA 0.008 4.342 4.340 -0.011 0.000 0.198 81 Q C 0.567 176.475 176.000 -0.154 0.000 0.971 81 Q CA 0.693 56.333 55.803 -0.270 0.000 0.833 81 Q CB 0.366 28.806 28.738 -0.496 0.000 0.896 81 Q HN 0.071 nan 8.270 nan 0.000 0.434 82 V N 2.472 122.300 119.914 -0.143 0.000 2.275 82 V HA 0.136 4.249 4.120 -0.011 0.000 0.272 82 V C 0.848 176.987 176.094 0.076 0.000 1.028 82 V CA -0.173 62.101 62.300 -0.043 0.000 0.810 82 V CB 1.239 33.030 31.823 -0.054 0.000 1.043 82 V HN 0.175 nan 8.190 nan 0.000 0.453 83 K N 1.911 122.367 120.400 0.093 0.000 2.155 83 K HA -0.038 4.275 4.320 -0.011 0.000 0.203 83 K C 0.688 177.404 176.600 0.194 0.000 1.052 83 K CA 0.755 57.136 56.287 0.156 0.000 0.948 83 K CB 0.405 32.944 32.500 0.065 0.000 0.728 83 K HN 0.496 nan 8.250 nan 0.000 0.448 84 E N 0.580 120.862 120.200 0.137 0.000 2.115 84 E HA 0.155 4.499 4.350 -0.011 0.000 0.282 84 E C -1.411 175.282 176.600 0.154 0.000 0.987 84 E CA -0.572 55.856 56.400 0.046 0.000 0.797 84 E CB 0.440 30.148 29.700 0.014 0.000 1.086 84 E HN 0.091 nan 8.360 nan 0.000 0.397 85 Y N 1.081 121.374 120.300 -0.011 0.000 2.624 85 Y HA 0.471 5.019 4.550 -0.003 0.000 0.334 85 Y C -0.285 175.614 175.900 -0.003 0.000 1.155 85 Y CA -0.943 57.154 58.100 -0.006 0.000 1.046 85 Y CB 1.144 39.600 38.460 -0.008 0.000 1.316 85 Y HN 0.236 nan 8.280 nan 0.000 0.457 86 D N 0.851 121.325 120.400 0.123 0.000 2.431 86 D HA 0.164 4.798 4.640 -0.011 0.000 0.227 86 D C -0.646 175.711 176.300 0.096 0.000 1.030 86 D CA 0.873 54.894 54.000 0.036 0.000 0.897 86 D CB 1.431 42.250 40.800 0.033 0.000 1.058 86 D HN 0.459 nan 8.370 nan 0.000 0.500 87 L N 0.469 121.810 121.223 0.197 0.000 2.556 87 L HA 0.344 4.677 4.340 -0.011 0.000 0.257 87 L C -1.960 175.013 176.870 0.171 0.000 0.955 87 L CA -0.689 54.247 54.840 0.159 0.000 0.850 87 L CB 2.478 44.593 42.059 0.093 0.000 1.398 87 L HN -0.334 nan 8.230 nan 0.000 0.412 88 V N 5.241 125.230 119.914 0.125 0.000 2.444 88 V HA 0.560 4.673 4.120 -0.011 0.000 0.294 88 V C -0.266 175.859 176.094 0.052 0.000 1.022 88 V CA -0.343 61.991 62.300 0.057 0.000 0.850 88 V CB 1.529 33.362 31.823 0.017 0.000 0.992 88 V HN 0.582 nan 8.190 nan 0.000 0.426 89 I N 4.680 125.288 120.570 0.063 0.000 2.404 89 I HA 0.648 4.812 4.170 -0.011 0.000 0.293 89 I C 0.239 176.310 176.117 -0.077 0.000 0.992 89 I CA -0.190 61.160 61.300 0.084 0.000 1.149 89 I CB 2.330 40.470 38.000 0.234 0.000 1.315 89 I HN 0.748 nan 8.210 nan 0.000 0.446 90 T N 0.705 115.202 114.554 -0.094 0.000 2.916 90 T HA 0.605 4.948 4.350 -0.011 0.000 0.292 90 T C -1.036 173.598 174.700 -0.110 0.000 1.055 90 T CA -0.894 61.071 62.100 -0.225 0.000 1.009 90 T CB 2.621 71.414 68.868 -0.125 0.000 1.118 90 T HN 0.336 nan 8.240 nan 0.000 0.497 91 D N 0.636 120.952 120.400 -0.140 0.000 2.756 91 D HA 0.439 5.073 4.640 -0.011 0.000 0.226 91 D C -0.907 175.387 176.300 -0.011 0.000 1.186 91 D CA -0.441 53.564 54.000 0.008 0.000 0.845 91 D CB 2.586 43.470 40.800 0.140 0.000 1.610 91 D HN 0.564 nan 8.370 nan 0.000 0.465 92 I N 1.606 122.184 120.570 0.013 0.000 2.328 92 I HA 0.599 4.763 4.170 -0.011 0.000 0.287 92 I C 0.710 176.841 176.117 0.024 0.000 1.012 92 I CA 0.129 61.435 61.300 0.009 0.000 1.195 92 I CB 1.427 39.430 38.000 0.005 0.000 1.350 92 I HN 0.461 nan 8.210 nan 0.000 0.464 93 G N 3.264 112.078 108.800 0.023 0.000 2.336 93 G HA2 0.123 4.077 3.960 -0.011 0.000 0.300 93 G HA3 0.123 4.077 3.960 -0.011 0.000 0.300 93 G C -1.320 173.592 174.900 0.021 0.000 1.375 93 G CA -0.752 44.363 45.100 0.025 0.000 0.885 93 G HN 0.447 nan 8.290 nan 0.000 0.599 94 S N -0.832 114.876 115.700 0.013 0.000 2.562 94 S HA 0.449 4.912 4.470 -0.011 0.000 0.281 94 S C 1.885 176.475 174.600 -0.016 0.000 1.333 94 S CA 0.943 59.145 58.200 0.003 0.000 1.052 94 S CB 0.784 63.989 63.200 0.009 0.000 0.884 94 S HN 1.932 nan 8.310 nan 0.000 0.506 95 G N 3.659 112.443 108.800 -0.027 0.000 2.501 95 G HA2 -0.099 3.854 3.960 -0.011 0.000 0.220 95 G HA3 -0.099 3.854 3.960 -0.011 0.000 0.220 95 G C 1.077 175.921 174.900 -0.094 0.000 1.114 95 G CA 0.564 45.618 45.100 -0.077 0.000 0.757 95 G HN 0.725 nan 8.290 nan 0.000 0.559 96 L N -0.083 121.127 121.223 -0.022 0.000 2.395 96 L HA 0.108 4.441 4.340 -0.011 0.000 0.218 96 L C 1.597 178.463 176.870 -0.008 0.000 1.130 96 L CA -0.252 54.605 54.840 0.029 0.000 0.826 96 L CB -0.326 41.785 42.059 0.086 0.000 0.941 96 L HN 0.146 nan 8.230 nan 0.000 0.451 100 R N 1.955 122.546 120.500 0.152 0.000 2.502 100 R HA 0.042 4.375 4.340 -0.011 0.000 0.292 100 R C 0.962 177.386 176.300 0.206 0.000 0.998 100 R CA 0.431 56.638 56.100 0.179 0.000 1.056 100 R CB 0.390 30.824 30.300 0.224 0.000 0.939 100 R HN 0.095 nan 8.270 nan 0.000 0.411 101 K N 1.882 122.372 120.400 0.150 0.000 2.103 101 K HA -0.096 4.217 4.320 -0.011 0.000 0.204 101 K C 2.044 178.729 176.600 0.141 0.000 1.052 101 K CA 1.340 57.699 56.287 0.120 0.000 0.945 101 K CB 0.027 32.577 32.500 0.083 0.000 0.722 101 K HN 0.802 nan 8.250 nan 0.000 0.443 102 G N 1.154 110.074 108.800 0.201 0.000 2.453 102 G HA2 -0.284 3.670 3.960 -0.011 0.000 0.215 102 G HA3 -0.284 3.670 3.960 -0.011 0.000 0.215 102 G C 1.328 176.406 174.900 0.298 0.000 1.201 102 G CA 0.559 45.816 45.100 0.263 0.000 0.784 102 G HN 0.239 nan 8.290 nan 0.000 0.545 103 F N 1.352 121.418 119.950 0.194 0.000 2.087 103 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 103 F C 2.478 178.254 175.800 -0.041 0.000 1.100 103 F CA 1.530 59.506 58.000 -0.039 0.000 1.226 103 F CB -0.281 38.697 39.000 -0.037 0.000 0.983 103 F HN 0.057 nan 8.300 nan 0.000 0.479 104 L N 0.134 121.350 121.223 -0.013 0.000 2.056 104 L HA -0.227 4.106 4.340 -0.011 0.000 0.207 104 L C 2.596 179.378 176.870 -0.147 0.000 1.078 104 L CA 1.835 56.598 54.840 -0.128 0.000 0.749 104 L CB -0.808 41.261 42.059 0.017 0.000 0.901 104 L HN 0.145 nan 8.230 nan 0.000 0.433 105 K N 0.548 120.913 120.400 -0.058 0.000 2.032 105 K HA -0.262 4.051 4.320 -0.011 0.000 0.209 105 K C 2.193 178.732 176.600 -0.100 0.000 1.048 105 K CA 1.736 57.994 56.287 -0.050 0.000 0.927 105 K CB -0.202 32.303 32.500 0.009 0.000 0.712 105 K HN 0.095 nan 8.250 nan 0.000 0.441 106 L N 1.322 122.468 121.223 -0.128 0.000 2.046 106 L HA -0.122 4.212 4.340 -0.011 0.000 0.208 106 L C 2.154 178.863 176.870 -0.269 0.000 1.077 106 L CA 1.396 56.136 54.840 -0.166 0.000 0.747 106 L CB -0.729 41.227 42.059 -0.171 0.000 0.896 106 L HN 0.338 nan 8.230 nan 0.000 0.432 107 L N -0.133 120.829 121.223 -0.435 0.000 2.017 107 L HA -0.093 4.240 4.340 -0.011 0.000 0.208 107 L C 1.797 178.495 176.870 -0.287 0.000 1.073 107 L CA 1.259 55.836 54.840 -0.440 0.000 0.745 107 L CB -0.546 41.135 42.059 -0.629 0.000 0.894 107 L HN 0.250 nan 8.230 nan 0.000 0.432 111 L N 1.414 122.342 121.223 -0.492 0.000 2.275 111 L HA -0.034 4.300 4.340 -0.011 0.000 0.215 111 L C 1.513 178.101 176.870 -0.470 0.000 1.119 111 L CA 1.390 55.765 54.840 -0.774 0.000 0.790 111 L CB -0.386 41.434 42.059 -0.398 0.000 0.919 111 L HN 0.284 nan 8.230 nan 0.000 0.443 112 N N 0.267 118.822 118.700 -0.242 0.000 2.276 112 N HA -0.032 4.702 4.740 -0.011 0.000 0.212 112 N C -0.041 175.442 175.510 -0.045 0.000 1.127 112 N CA 0.004 52.994 53.050 -0.099 0.000 0.834 112 N CB -0.054 38.389 38.487 -0.074 0.000 1.014 112 N HN 0.095 nan 8.380 nan 0.000 0.491 113 N N 0.474 119.148 118.700 -0.044 0.000 2.735 113 N HA -0.201 4.532 4.740 -0.011 0.000 0.248 113 N C -0.355 175.159 175.510 0.006 0.000 1.083 113 N CA 0.891 53.962 53.050 0.036 0.000 0.703 113 N CB -1.114 37.429 38.487 0.093 0.000 1.005 113 N HN 0.661 nan 8.380 nan 0.000 0.550 114 E N -0.523 119.663 120.200 -0.023 0.000 2.474 114 E HA 0.109 4.453 4.350 -0.011 0.000 0.194 114 E C 0.207 176.803 176.600 -0.008 0.000 1.041 114 E CA 0.330 56.722 56.400 -0.015 0.000 0.874 114 E CB 0.671 30.357 29.700 -0.023 0.000 0.914 114 E HN 0.113 nan 8.360 nan 0.000 0.498 115 V N 0.987 120.895 119.914 -0.011 0.000 2.448 115 V HA 0.108 4.221 4.120 -0.011 0.000 0.295 115 V C 0.705 176.804 176.094 0.008 0.000 1.025 115 V CA -0.313 61.984 62.300 -0.005 0.000 0.859 115 V CB 1.693 33.502 31.823 -0.022 0.000 0.988 115 V HN 0.002 nan 8.190 nan 0.000 0.431 116 S N 3.960 119.668 115.700 0.014 0.000 2.456 116 S HA 0.268 4.731 4.470 -0.011 0.000 0.224 116 S C 0.740 175.351 174.600 0.018 0.000 1.035 116 S CA 0.337 58.547 58.200 0.017 0.000 0.940 116 S CB 0.114 63.324 63.200 0.017 0.000 0.799 116 S HN 0.733 nan 8.310 nan 0.000 0.508 117 R N 0.204 120.717 120.500 0.022 0.000 2.561 117 R HA 0.520 4.854 4.340 -0.011 0.000 0.266 117 R C -2.284 174.035 176.300 0.032 0.000 1.091 117 R CA -0.438 55.678 56.100 0.027 0.000 0.927 117 R CB 1.922 32.240 30.300 0.031 0.000 1.240 117 R HN 0.137 nan 8.270 nan 0.000 0.449 118 V N 5.756 125.691 119.914 0.034 0.000 2.448 118 V HA 0.530 4.643 4.120 -0.011 0.000 0.295 118 V C -0.318 175.817 176.094 0.067 0.000 1.025 118 V CA -0.659 61.672 62.300 0.052 0.000 0.859 118 V CB 1.609 33.454 31.823 0.037 0.000 0.988 118 V HN 0.584 nan 8.190 nan 0.000 0.431 119 I N 3.636 124.247 120.570 0.068 0.000 2.433 119 I HA 0.649 4.813 4.170 -0.011 0.000 0.292 119 I C 0.192 176.354 176.117 0.075 0.000 1.001 119 I CA 0.129 61.459 61.300 0.049 0.000 1.119 119 I CB 2.253 40.251 38.000 -0.003 0.000 1.289 119 I HN 0.554 nan 8.210 nan 0.000 0.438 120 T N 3.303 117.905 114.554 0.081 0.000 2.903 120 T HA 0.507 4.851 4.350 -0.011 0.000 0.299 120 T C 0.736 175.457 174.700 0.035 0.000 1.093 120 T CA -0.212 61.956 62.100 0.115 0.000 1.002 120 T CB 1.989 70.978 68.868 0.203 0.000 1.127 120 T HN 0.649 nan 8.240 nan 0.000 0.488 121 A N 2.023 124.849 122.820 0.009 0.000 1.897 121 A HA 0.249 4.563 4.320 -0.011 0.000 0.215 121 A C -0.207 177.070 177.584 -0.511 0.000 1.181 121 A CA 1.356 53.281 52.037 -0.187 0.000 0.620 121 A CB -0.186 18.719 19.000 -0.159 0.000 0.821 121 A HN 0.715 nan 8.150 nan 0.000 0.443 122 Y N -3.555 116.788 120.300 0.072 0.000 2.588 122 Y HA 0.426 4.963 4.550 -0.021 0.000 0.343 122 Y C -2.087 173.804 175.900 -0.016 0.000 1.065 122 Y CA -2.137 55.971 58.100 0.013 0.000 1.038 122 Y CB 1.056 39.508 38.460 -0.013 0.000 1.297 122 Y HN -0.126 nan 8.280 nan 0.000 0.467 123 P HA -0.187 nan 4.420 nan 0.000 0.217 123 P C 0.611 177.850 177.300 -0.102 0.000 1.151 123 P CA 2.166 65.164 63.100 -0.169 0.000 0.849 123 P CB 0.232 31.763 31.700 -0.283 0.000 0.787 124 D N -2.356 118.038 120.400 -0.010 0.000 2.325 124 D HA -0.013 4.620 4.640 -0.011 0.000 0.225 124 D C 1.508 177.855 176.300 0.079 0.000 1.096 124 D CA 0.088 54.085 54.000 -0.004 0.000 0.844 124 D CB -0.342 40.415 40.800 -0.072 0.000 0.925 124 D HN -0.041 nan 8.370 nan 0.000 0.513 125 R N 0.246 120.847 120.500 0.169 0.000 2.073 125 R HA 0.120 4.454 4.340 -0.011 0.000 0.229 125 R C 2.211 178.695 176.300 0.307 0.000 1.120 125 R CA 0.418 56.662 56.100 0.241 0.000 0.967 125 R CB -0.715 29.758 30.300 0.287 0.000 0.862 125 R HN 0.317 nan 8.270 nan 0.000 0.436 126 L N 0.296 121.676 121.223 0.262 0.000 2.044 126 L HA -0.043 4.290 4.340 -0.011 0.000 0.205 126 L C 0.913 177.765 176.870 -0.030 0.000 1.075 126 L CA 0.777 55.701 54.840 0.139 0.000 0.747 126 L CB -0.047 42.140 42.059 0.214 0.000 0.903 126 L HN -0.037 nan 8.230 nan 0.000 0.435 127 V N -5.371 114.574 119.914 0.052 0.000 3.216 127 V HA 0.427 4.541 4.120 -0.011 0.000 0.302 127 V C 0.218 176.301 176.094 -0.018 0.000 1.286 127 V CA -1.045 61.231 62.300 -0.040 0.000 1.048 127 V CB 2.084 33.920 31.823 0.020 0.000 1.081 127 V HN -0.025 nan 8.190 nan 0.000 0.442 128 R N 0.954 121.412 120.500 -0.070 0.000 2.128 128 R HA 0.482 4.816 4.340 -0.011 0.000 0.211 128 R C -0.245 175.785 176.300 -0.450 0.000 1.067 128 R CA 1.069 57.028 56.100 -0.235 0.000 1.010 128 R CB -0.044 30.140 30.300 -0.192 0.000 0.922 128 R HN 0.667 nan 8.270 nan 0.000 0.457 129 F N -1.651 118.324 119.950 0.042 0.000 2.588 129 F HA 0.500 5.036 4.527 0.016 0.000 0.314 129 F C 1.046 176.900 175.800 0.090 0.000 1.069 129 F CA -0.524 57.515 58.000 0.065 0.000 0.931 129 F CB 2.524 41.556 39.000 0.054 0.000 1.260 129 F HN 0.186 nan 8.300 nan 0.000 0.465 130 G N 1.143 110.136 108.800 0.321 0.000 2.141 130 G HA2 -0.351 3.602 3.960 -0.011 0.000 0.242 130 G HA3 -0.351 3.602 3.960 -0.011 0.000 0.242 130 G C 0.855 175.879 174.900 0.207 0.000 0.982 130 G CA 0.235 45.471 45.100 0.227 0.000 0.662 130 G HN 0.684 nan 8.290 nan 0.000 0.527 131 F N 1.271 121.272 119.950 0.084 0.000 2.147 131 F HA -0.100 4.424 4.527 -0.005 0.000 0.301 131 F C 2.341 178.180 175.800 0.066 0.000 1.084 131 F CA 2.733 60.773 58.000 0.066 0.000 1.268 131 F CB 0.068 39.093 39.000 0.043 0.000 1.009 131 F HN 0.356 nan 8.300 nan 0.000 0.486 132 E N 0.339 120.651 120.200 0.186 0.000 2.110 132 E HA -0.179 4.164 4.350 -0.011 0.000 0.193 132 E C 2.245 178.850 176.600 0.008 0.000 0.988 132 E CA 1.656 58.114 56.400 0.098 0.000 0.804 132 E CB -0.374 29.399 29.700 0.121 0.000 0.745 132 E HN 0.486 nan 8.360 nan 0.000 0.458 133 I N 0.319 120.903 120.570 0.023 0.000 2.226 133 I HA -0.262 3.901 4.170 -0.011 0.000 0.245 133 I C 2.041 178.129 176.117 -0.048 0.000 1.100 133 I CA 0.958 62.261 61.300 0.006 0.000 1.374 133 I CB -0.207 37.817 38.000 0.039 0.000 1.057 133 I HN 0.102 nan 8.210 nan 0.000 0.413 134 L N 0.204 121.364 121.223 -0.106 0.000 2.131 134 L HA -0.201 4.133 4.340 -0.011 0.000 0.210 134 L C 2.437 179.168 176.870 -0.233 0.000 1.092 134 L CA 1.349 56.084 54.840 -0.174 0.000 0.759 134 L CB -0.616 41.306 42.059 -0.228 0.000 0.903 134 L HN 0.295 nan 8.230 nan 0.000 0.435 135 E N -0.239 119.784 120.200 -0.295 0.000 2.106 135 E HA -0.190 4.154 4.350 -0.011 0.000 0.192 135 E C 2.087 178.635 176.600 -0.086 0.000 0.984 135 E CA 0.811 57.085 56.400 -0.210 0.000 0.806 135 E CB 0.063 29.671 29.700 -0.153 0.000 0.750 135 E HN 0.446 nan 8.360 nan 0.000 0.458 136 E N 0.495 120.662 120.200 -0.054 0.000 2.072 136 E HA -0.116 4.228 4.350 -0.011 0.000 0.190 136 E C 2.373 178.969 176.600 -0.006 0.000 0.982 136 E CA 0.593 56.981 56.400 -0.020 0.000 0.803 136 E CB -0.157 29.540 29.700 -0.005 0.000 0.755 136 E HN 0.116 nan 8.360 nan 0.000 0.453 137 V N 1.209 121.121 119.914 -0.004 0.000 2.255 137 V HA -0.315 3.799 4.120 -0.011 0.000 0.247 137 V C 2.647 178.796 176.094 0.092 0.000 1.051 137 V CA 1.777 64.109 62.300 0.052 0.000 1.018 137 V CB -0.712 31.112 31.823 0.002 0.000 0.641 137 V HN 0.314 nan 8.190 nan 0.000 0.445 138 C N -0.036 119.266 119.300 0.004 0.000 2.413 138 C HA -0.205 4.249 4.460 -0.011 0.000 0.276 138 C C 2.860 177.867 174.990 0.029 0.000 1.236 138 C CA 1.670 60.693 59.018 0.008 0.000 1.735 138 C CB -1.003 26.707 27.740 -0.049 0.000 2.031 138 C HN 0.677 nan 8.230 nan 0.000 0.474 139 K N 1.327 121.727 120.400 0.001 0.000 2.063 139 K HA -0.152 4.161 4.320 -0.011 0.000 0.208 139 K C 1.966 178.552 176.600 -0.023 0.000 1.048 139 K CA 1.848 58.130 56.287 -0.007 0.000 0.928 139 K CB -0.335 32.158 32.500 -0.011 0.000 0.713 139 K HN 0.398 nan 8.250 nan 0.000 0.442 140 A N 0.427 123.224 122.820 -0.039 0.000 2.067 140 A HA -0.110 4.203 4.320 -0.011 0.000 0.219 140 A C 0.983 178.397 177.584 -0.285 0.000 1.158 140 A CA 1.009 52.959 52.037 -0.145 0.000 0.661 140 A CB -0.369 18.532 19.000 -0.166 0.000 0.801 140 A HN 0.466 nan 8.150 nan 0.000 0.452 141 H N -0.507 118.545 119.070 -0.031 0.000 2.475 141 H HA 0.122 4.671 4.556 -0.011 0.000 0.276 141 H C -0.234 175.079 175.328 -0.026 0.000 1.126 141 H CA -0.202 55.828 56.048 -0.029 0.000 1.023 141 H CB 0.112 29.851 29.762 -0.038 0.000 1.669 141 H HN 0.459 nan 8.280 nan 0.000 0.573 142 N N 0.539 119.263 118.700 0.040 0.000 2.721 142 N HA -0.187 4.546 4.740 -0.011 0.000 0.249 142 N C -0.154 175.374 175.510 0.031 0.000 1.072 142 N CA 0.616 53.680 53.050 0.024 0.000 0.710 142 N CB -1.894 36.602 38.487 0.015 0.000 0.993 142 N HN 0.358 nan 8.380 nan 0.000 0.547 143 C N 0.402 119.723 119.300 0.035 0.000 2.411 143 C HA 0.505 4.959 4.460 -0.011 0.000 0.330 143 C C 0.371 175.367 174.990 0.010 0.000 1.224 143 C CA -0.712 58.318 59.018 0.020 0.000 1.770 143 C CB 1.292 29.040 27.740 0.013 0.000 2.297 143 C HN 0.396 nan 8.230 nan 0.000 0.507 144 E N 3.979 124.186 120.200 0.012 0.000 2.166 144 E HA 0.549 4.892 4.350 -0.011 0.000 0.275 144 E C -1.125 175.489 176.600 0.022 0.000 0.941 144 E CA -0.446 55.965 56.400 0.017 0.000 0.784 144 E CB 1.055 30.770 29.700 0.024 0.000 1.115 144 E HN 0.710 nan 8.360 nan 0.000 0.399 145 I N 4.363 124.951 120.570 0.030 0.000 2.315 145 I HA 0.215 4.378 4.170 -0.011 0.000 0.291 145 I C -0.690 175.495 176.117 0.113 0.000 1.006 145 I CA -0.760 60.580 61.300 0.067 0.000 1.265 145 I CB 1.497 39.530 38.000 0.055 0.000 1.387 145 I HN 0.242 nan 8.210 nan 0.000 0.475 146 V N 7.359 127.334 119.914 0.101 0.000 2.409 146 V HA 0.319 4.432 4.120 -0.011 0.000 0.291 146 V C -0.137 176.010 176.094 0.089 0.000 1.020 146 V CA -0.732 61.617 62.300 0.081 0.000 0.848 146 V CB 1.908 33.758 31.823 0.044 0.000 0.990 146 V HN 0.511 nan 8.190 nan 0.000 0.430 147 V N 4.745 124.710 119.914 0.084 0.000 2.357 147 V HA 0.513 4.627 4.120 -0.011 0.000 0.284 147 V C 0.750 176.848 176.094 0.008 0.000 1.018 147 V CA -0.288 62.045 62.300 0.055 0.000 0.841 147 V CB 1.279 33.135 31.823 0.055 0.000 0.991 147 V HN 0.688 nan 8.190 nan 0.000 0.437 148 L N 2.973 124.179 121.223 -0.029 0.000 2.046 148 L HA 0.062 4.395 4.340 -0.011 0.000 0.208 148 L C 1.174 178.028 176.870 -0.026 0.000 1.077 148 L CA 1.296 56.114 54.840 -0.038 0.000 0.747 148 L CB -0.121 41.904 42.059 -0.056 0.000 0.896 148 L HN 0.788 nan 8.230 nan 0.000 0.432 149 N N -0.850 117.803 118.700 -0.078 0.000 2.314 149 N HA 0.128 4.862 4.740 -0.011 0.000 0.304 149 N C 0.072 175.612 175.510 0.050 0.000 1.073 149 N CA -0.547 52.492 53.050 -0.018 0.000 0.822 149 N CB 1.953 40.411 38.487 -0.048 0.000 1.280 149 N HN -0.008 nan 8.380 nan 0.000 0.489 150 Q N 0.376 120.211 119.800 0.058 0.000 2.137 150 Q HA 0.036 4.369 4.340 -0.011 0.000 0.198 150 Q C -0.290 175.737 176.000 0.046 0.000 0.960 150 Q CA 1.320 57.146 55.803 0.038 0.000 0.847 150 Q CB 0.240 28.990 28.738 0.021 0.000 0.915 150 Q HN 0.574 nan 8.270 nan 0.000 0.448 151 E N 1.592 121.840 120.200 0.080 0.000 2.216 151 E HA 0.177 4.520 4.350 -0.011 0.000 0.279 151 E C -0.493 176.161 176.600 0.091 0.000 0.997 151 E CA -0.442 55.984 56.400 0.044 0.000 0.817 151 E CB 0.765 30.472 29.700 0.012 0.000 1.096 151 E HN 0.019 nan 8.360 nan 0.000 0.393 152 D N 1.627 122.010 120.400 -0.028 0.000 2.449 152 D HA -0.057 4.576 4.640 -0.011 0.000 0.236 152 D C 0.256 176.291 176.300 -0.441 0.000 1.149 152 D CA 0.644 54.521 54.000 -0.205 0.000 0.878 152 D CB 0.878 41.569 40.800 -0.182 0.000 1.198 152 D HN 0.238 nan 8.370 nan 0.000 0.446 153 K N 1.724 121.521 120.400 -1.006 0.000 3.122 153 K HA 0.121 4.435 4.320 -0.011 0.000 0.193 153 K C -0.830 175.443 176.600 -0.545 0.000 1.141 153 K CA -0.391 55.458 56.287 -0.731 0.000 0.975 153 K CB 0.048 32.046 32.500 -0.836 0.000 1.173 153 K HN 0.242 nan 8.250 nan 0.000 0.546 154 T N 3.406 117.742 114.554 -0.363 0.000 2.834 154 T HA 0.179 4.522 4.350 -0.011 0.000 0.298 154 T C -2.348 172.253 174.700 -0.166 0.000 0.966 154 T CA -0.998 60.963 62.100 -0.232 0.000 1.141 154 T CB 0.792 69.556 68.868 -0.174 0.000 0.905 154 T HN 0.297 nan 8.240 nan 0.000 0.535 155 P HA 0.110 nan 4.420 nan 0.000 0.269 155 P C 0.999 178.252 177.300 -0.080 0.000 1.209 155 P CA -0.356 62.687 63.100 -0.095 0.000 0.776 155 P CB 0.670 32.327 31.700 -0.072 0.000 0.876 156 E N 2.269 122.428 120.200 -0.068 0.000 2.097 156 E HA -0.292 4.051 4.350 -0.011 0.000 0.196 156 E C 1.454 178.026 176.600 -0.047 0.000 1.000 156 E CA 1.696 58.062 56.400 -0.057 0.000 0.804 156 E CB 0.102 29.773 29.700 -0.048 0.000 0.740 156 E HN 0.670 nan 8.360 nan 0.000 0.454 157 E N 0.375 120.550 120.200 -0.042 0.000 2.204 157 E HA -0.245 4.099 4.350 -0.011 0.000 0.195 157 E C 2.041 178.623 176.600 -0.031 0.000 0.990 157 E CA 1.334 57.715 56.400 -0.032 0.000 0.821 157 E CB -0.230 29.454 29.700 -0.027 0.000 0.750 157 E HN 0.373 nan 8.360 nan 0.000 0.477 158 E N 1.225 121.401 120.200 -0.040 0.000 2.028 158 E HA -0.176 4.167 4.350 -0.011 0.000 0.191 158 E C 2.252 178.829 176.600 -0.039 0.000 0.988 158 E CA 1.073 57.450 56.400 -0.038 0.000 0.799 158 E CB -0.100 29.571 29.700 -0.048 0.000 0.755 158 E HN 0.362 nan 8.360 nan 0.000 0.447 159 L N 0.495 121.687 121.223 -0.051 0.000 2.013 159 L HA -0.217 4.116 4.340 -0.011 0.000 0.212 159 L C 2.600 179.451 176.870 -0.031 0.000 1.073 159 L CA 1.090 55.900 54.840 -0.050 0.000 0.753 159 L CB -0.419 41.604 42.059 -0.060 0.000 0.890 159 L HN 0.163 nan 8.230 nan 0.000 0.432 160 V N -0.215 119.682 119.914 -0.028 0.000 2.307 160 V HA -0.293 3.820 4.120 -0.011 0.000 0.245 160 V C 2.468 178.556 176.094 -0.009 0.000 1.045 160 V CA 1.976 64.264 62.300 -0.019 0.000 1.024 160 V CB -0.498 31.312 31.823 -0.021 0.000 0.651 160 V HN 0.530 nan 8.190 nan 0.000 0.449 161 E N 0.271 120.465 120.200 -0.010 0.000 2.049 161 E HA -0.324 4.019 4.350 -0.011 0.000 0.198 161 E C 1.860 178.467 176.600 0.012 0.000 1.007 161 E CA 2.091 58.490 56.400 -0.001 0.000 0.809 161 E CB -0.162 29.536 29.700 -0.004 0.000 0.749 161 E HN 0.595 nan 8.360 nan 0.000 0.450 162 D N 0.272 120.678 120.400 0.010 0.000 2.097 162 D HA -0.158 4.475 4.640 -0.011 0.000 0.195 162 D C 1.936 178.269 176.300 0.056 0.000 0.989 162 D CA 0.675 54.694 54.000 0.032 0.000 0.827 162 D CB -0.373 40.436 40.800 0.014 0.000 0.966 162 D HN 0.168 nan 8.370 nan 0.000 0.456 163 L N 0.975 122.218 121.223 0.034 0.000 2.012 163 L HA -0.143 4.190 4.340 -0.011 0.000 0.210 163 L C 2.116 179.007 176.870 0.035 0.000 1.073 163 L CA 1.946 56.807 54.840 0.035 0.000 0.748 163 L CB -1.062 41.000 42.059 0.006 0.000 0.891 163 L HN 0.010 nan 8.230 nan 0.000 0.431 164 A N -1.803 121.031 122.820 0.024 0.000 1.883 164 A HA -0.246 4.068 4.320 -0.011 0.000 0.217 164 A C 2.267 179.877 177.584 0.044 0.000 1.186 164 A CA 2.464 54.516 52.037 0.023 0.000 0.624 164 A CB -1.271 17.736 19.000 0.012 0.000 0.822 164 A HN 0.524 nan 8.150 nan 0.000 0.444 165 T N 0.331 114.916 114.554 0.052 0.000 2.684 165 T HA -0.152 4.191 4.350 -0.011 0.000 0.267 165 T C 1.792 176.554 174.700 0.103 0.000 1.036 165 T CA 1.700 63.840 62.100 0.067 0.000 1.148 165 T CB -0.445 68.463 68.868 0.066 0.000 0.863 165 T HN 0.437 nan 8.240 nan 0.000 0.436 166 I N 0.460 121.105 120.570 0.126 0.000 2.226 166 I HA -0.124 4.040 4.170 -0.011 0.000 0.245 166 I C 2.266 178.528 176.117 0.242 0.000 1.100 166 I CA 1.128 62.546 61.300 0.196 0.000 1.374 166 I CB -0.357 37.749 38.000 0.177 0.000 1.057 166 I HN 0.186 nan 8.210 nan 0.000 0.413 167 L N -0.236 121.062 121.223 0.124 0.000 2.046 167 L HA -0.203 4.130 4.340 -0.011 0.000 0.208 167 L C 2.584 179.538 176.870 0.140 0.000 1.077 167 L CA 1.027 55.929 54.840 0.103 0.000 0.747 167 L CB -0.601 41.474 42.059 0.026 0.000 0.896 167 L HN 0.075 nan 8.230 nan 0.000 0.432 168 V N -0.993 118.982 119.914 0.103 0.000 2.287 168 V HA -0.334 3.779 4.120 -0.011 0.000 0.248 168 V C 2.705 178.869 176.094 0.117 0.000 1.053 168 V CA 2.058 64.412 62.300 0.090 0.000 1.027 168 V CB -0.485 31.374 31.823 0.060 0.000 0.646 168 V HN 0.486 nan 8.190 nan 0.000 0.447 169 S N -0.552 115.226 115.700 0.131 0.000 2.353 169 S HA -0.228 4.235 4.470 -0.011 0.000 0.222 169 S C 1.891 176.530 174.600 0.064 0.000 1.035 169 S CA 2.035 60.285 58.200 0.084 0.000 1.025 169 S CB -0.468 62.778 63.200 0.077 0.000 0.902 169 S HN 0.504 nan 8.310 nan 0.000 0.440 170 F N 2.176 122.146 119.950 0.034 0.000 2.134 170 F HA -0.115 4.404 4.527 -0.013 0.000 0.299 170 F C 2.981 178.834 175.800 0.089 0.000 1.097 170 F CA 1.508 59.534 58.000 0.043 0.000 1.264 170 F CB -0.561 38.455 39.000 0.027 0.000 1.001 170 F HN 0.386 nan 8.300 nan 0.000 0.479 171 S N -0.339 115.526 115.700 0.275 0.000 2.399 171 S HA -0.134 4.329 4.470 -0.011 0.000 0.231 171 S C 2.354 177.162 174.600 0.347 0.000 1.022 171 S CA 1.095 59.480 58.200 0.309 0.000 0.983 171 S CB -1.431 61.877 63.200 0.181 0.000 0.803 171 S HN 0.376 nan 8.310 nan 0.000 0.480 172 G N 2.029 110.947 108.800 0.197 0.000 2.402 172 G HA2 -0.130 3.823 3.960 -0.011 0.000 0.216 172 G HA3 -0.130 3.823 3.960 -0.011 0.000 0.216 172 G C 1.527 176.478 174.900 0.086 0.000 1.162 172 G CA 0.739 45.917 45.100 0.129 0.000 0.777 172 G HN 0.590 nan 8.290 nan 0.000 0.539 173 K N -0.106 120.307 120.400 0.023 0.000 2.097 173 K HA 0.101 4.415 4.320 -0.011 0.000 0.206 173 K C 2.379 178.993 176.600 0.023 0.000 1.049 173 K CA 0.665 56.928 56.287 -0.039 0.000 0.933 173 K CB -0.212 32.176 32.500 -0.187 0.000 0.717 173 K HN 0.261 nan 8.250 nan 0.000 0.442 174 L N -0.422 120.870 121.223 0.115 0.000 2.240 174 L HA -0.083 4.251 4.340 -0.011 0.000 0.211 174 L C 2.395 179.322 176.870 0.095 0.000 1.106 174 L CA 0.726 55.651 54.840 0.143 0.000 0.793 174 L CB -0.282 41.925 42.059 0.247 0.000 0.927 174 L HN 0.226 nan 8.230 nan 0.000 0.446 175 H N 0.206 119.247 119.070 -0.047 0.000 2.372 175 H HA 0.068 4.618 4.556 -0.011 0.000 0.301 175 H C 1.501 176.691 175.328 -0.230 0.000 1.065 175 H CA 0.499 56.325 56.048 -0.370 0.000 1.364 175 H CB -0.259 29.131 29.762 -0.620 0.000 1.406 175 H HN 0.180 nan 8.280 nan 0.000 0.521 179 S N 0.213 115.920 115.700 0.011 0.000 2.565 179 S HA 0.015 4.479 4.470 -0.011 0.000 0.274 179 S C 1.339 175.997 174.600 0.096 0.000 1.309 179 S CA -0.352 57.881 58.200 0.056 0.000 1.043 179 S CB 1.712 64.959 63.200 0.079 0.000 0.939 179 S HN 0.529 nan 8.310 nan 0.000 0.504 180 Q N 2.516 122.359 119.800 0.072 0.000 2.268 180 Q HA -0.192 4.141 4.340 -0.011 0.000 0.210 180 Q C 0.759 176.817 176.000 0.096 0.000 0.988 180 Q CA 1.429 57.277 55.803 0.075 0.000 0.883 180 Q CB -0.037 28.730 28.738 0.049 0.000 0.911 180 Q HN 0.598 nan 8.270 nan 0.000 0.430 181 K N -0.327 120.138 120.400 0.108 0.000 2.400 181 K HA -0.075 4.238 4.320 -0.011 0.000 0.194 181 K C 1.598 178.279 176.600 0.135 0.000 1.033 181 K CA 0.302 56.650 56.287 0.100 0.000 1.021 181 K CB -0.291 32.265 32.500 0.092 0.000 0.808 181 K HN 0.338 nan 8.250 nan 0.000 0.505 182 Y N 3.024 123.366 120.300 0.070 0.000 2.081 182 Y HA -0.259 4.285 4.550 -0.011 0.000 0.280 182 Y C 1.928 177.870 175.900 0.069 0.000 1.163 182 Y CA 1.794 59.950 58.100 0.093 0.000 1.135 182 Y CB 0.030 38.577 38.460 0.146 0.000 0.970 182 Y HN 0.022 nan 8.280 nan 0.000 0.498 183 E N 0.608 120.740 120.200 -0.114 0.000 2.077 183 E HA -0.200 4.143 4.350 -0.011 0.000 0.193 183 E C 2.091 178.593 176.600 -0.162 0.000 0.989 183 E CA 1.582 57.854 56.400 -0.214 0.000 0.800 183 E CB -0.272 29.409 29.700 -0.033 0.000 0.746 183 E HN 0.583 nan 8.360 nan 0.000 0.452 184 K N 0.422 120.776 120.400 -0.076 0.000 2.057 184 K HA -0.093 4.220 4.320 -0.011 0.000 0.207 184 K C 2.265 178.819 176.600 -0.076 0.000 1.049 184 K CA 1.193 57.446 56.287 -0.057 0.000 0.931 184 K CB -0.139 32.348 32.500 -0.022 0.000 0.714 184 K HN -0.058 nan 8.250 nan 0.000 0.440 185 V N 1.657 121.524 119.914 -0.078 0.000 2.427 185 V HA -0.219 3.894 4.120 -0.011 0.000 0.248 185 V C 2.284 178.311 176.094 -0.112 0.000 1.051 185 V CA 1.524 63.787 62.300 -0.062 0.000 1.048 185 V CB -0.344 31.487 31.823 0.012 0.000 0.666 185 V HN 0.291 nan 8.190 nan 0.000 0.456 186 K N 0.314 120.571 120.400 -0.239 0.000 2.057 186 K HA -0.242 4.072 4.320 -0.011 0.000 0.207 186 K C 2.343 178.850 176.600 -0.155 0.000 1.049 186 K CA 1.767 57.894 56.287 -0.268 0.000 0.931 186 K CB -0.149 32.033 32.500 -0.529 0.000 0.714 186 K HN 0.375 nan 8.250 nan 0.000 0.440 187 K N 0.431 120.750 120.400 -0.136 0.000 2.057 187 K HA -0.147 4.166 4.320 -0.011 0.000 0.206 187 K C 2.088 178.650 176.600 -0.063 0.000 1.050 187 K CA 1.572 57.807 56.287 -0.085 0.000 0.935 187 K CB -0.195 32.263 32.500 -0.070 0.000 0.715 187 K HN 0.235 nan 8.250 nan 0.000 0.439 188 C N 0.723 119.987 119.300 -0.061 0.000 2.401 188 C HA -0.145 4.309 4.460 -0.011 0.000 0.276 188 C C 2.927 177.893 174.990 -0.040 0.000 1.233 188 C CA 1.123 60.113 59.018 -0.047 0.000 1.753 188 C CB -1.075 26.637 27.740 -0.048 0.000 2.029 188 C HN 0.673 nan 8.230 nan 0.000 0.478 189 A N 0.054 122.849 122.820 -0.042 0.000 1.902 189 A HA -0.186 4.127 4.320 -0.011 0.000 0.217 189 A C 2.023 179.591 177.584 -0.028 0.000 1.181 189 A CA 2.075 54.096 52.037 -0.028 0.000 0.623 189 A CB -0.591 18.396 19.000 -0.022 0.000 0.818 189 A HN 0.541 nan 8.150 nan 0.000 0.443 190 E N 0.330 120.508 120.200 -0.037 0.000 2.038 190 E HA -0.178 4.166 4.350 -0.011 0.000 0.195 190 E C 1.986 178.570 176.600 -0.026 0.000 1.000 190 E CA 1.565 57.946 56.400 -0.032 0.000 0.803 190 E CB -0.246 29.431 29.700 -0.039 0.000 0.750 190 E HN 0.547 nan 8.360 nan 0.000 0.448 191 E N 0.129 120.312 120.200 -0.029 0.000 2.118 191 E HA -0.178 4.165 4.350 -0.011 0.000 0.195 191 E C 2.193 178.780 176.600 -0.022 0.000 0.992 191 E CA 0.756 57.141 56.400 -0.025 0.000 0.804 191 E CB -0.279 29.405 29.700 -0.027 0.000 0.741 191 E HN 0.371 nan 8.360 nan 0.000 0.458 192 L N 0.282 121.492 121.223 -0.022 0.000 2.456 192 L HA -0.122 4.211 4.340 -0.011 0.000 0.224 192 L C 1.998 178.858 176.870 -0.016 0.000 1.148 192 L CA 0.896 55.724 54.840 -0.019 0.000 0.825 192 L CB -0.119 41.929 42.059 -0.018 0.000 0.937 192 L HN 0.027 nan 8.230 nan 0.000 0.450 193 K N -0.946 119.444 120.400 -0.016 0.000 2.393 193 K HA 0.080 4.394 4.320 -0.011 0.000 0.193 193 K C 0.657 177.248 176.600 -0.014 0.000 1.026 193 K CA -0.135 56.144 56.287 -0.014 0.000 1.064 193 K CB 0.317 32.810 32.500 -0.012 0.000 0.833 193 K HN 0.328 nan 8.250 nan 0.000 0.521 194 N N 0.000 118.691 118.700 -0.015 0.000 1.763 194 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 194 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 194 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667