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 3juq_1_A DATA FIRST_RESID 9 DATA SEQUENCE NTSENRAQVA ARQHNRKIVE QYMHTRGEAR LKRHLLFTED GVGGLWTTDS DATA SEQUENCE GQPIAIRGRE KLGEHAVWSL QCFPDWVWTD IQIFETQDPN WFWVECRGEG DATA SEQUENCE AIVFPGYPRG QYRNHFLHSF RFENGLIKEQ REFMNPCEQF RSLGIEVPEV DATA SEQUENCE RRDGLP 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.509 175.510 -0.001 0.000 1.280 9 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 9 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 10 T N -2.757 111.796 114.554 -0.001 0.000 2.927 10 T HA 0.567 4.917 4.350 -0.000 0.000 0.281 10 T C 1.609 176.308 174.700 -0.001 0.000 0.998 10 T CA 0.467 62.566 62.100 -0.001 0.000 1.019 10 T CB 1.409 70.277 68.868 -0.000 0.000 1.061 10 T HN 0.949 nan 8.240 nan 0.000 0.518 11 S N -0.513 115.187 115.700 -0.001 0.000 2.453 11 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 11 S C 1.679 176.278 174.600 -0.001 0.000 1.005 11 S CA 0.847 59.046 58.200 -0.002 0.000 0.949 11 S CB -0.663 62.536 63.200 -0.002 0.000 0.774 11 S HN 0.846 nan 8.310 nan 0.000 0.510 12 E N 1.866 122.066 120.200 -0.000 0.000 2.017 12 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 12 E C 1.670 178.271 176.600 0.001 0.000 0.997 12 E CA 1.454 57.854 56.400 0.001 0.000 0.804 12 E CB -0.270 29.431 29.700 0.002 0.000 0.757 12 E HN 0.493 nan 8.360 nan 0.000 0.448 13 N N 0.640 119.340 118.700 0.001 0.000 2.104 13 N HA -0.168 4.571 4.740 -0.000 0.000 0.190 13 N C 1.892 177.402 175.510 -0.000 0.000 1.024 13 N CA 1.062 54.112 53.050 0.000 0.000 0.853 13 N CB -0.402 38.084 38.487 -0.000 0.000 1.008 13 N HN 0.137 nan 8.380 nan 0.000 0.424 14 R N 0.520 121.020 120.500 -0.001 0.000 2.091 14 R HA -0.002 4.337 4.340 -0.000 0.000 0.238 14 R C 2.163 178.462 176.300 -0.002 0.000 1.136 14 R CA 1.399 57.498 56.100 -0.002 0.000 0.959 14 R CB -0.290 30.008 30.300 -0.002 0.000 0.856 14 R HN 0.226 nan 8.270 nan 0.000 0.437 15 A N 0.503 123.321 122.820 -0.003 0.000 1.902 15 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 15 A C 1.957 179.539 177.584 -0.004 0.000 1.181 15 A CA 1.186 53.219 52.037 -0.007 0.000 0.623 15 A CB -0.304 18.692 19.000 -0.006 0.000 0.818 15 A HN 0.268 nan 8.150 nan 0.000 0.443 16 Q N -0.430 119.370 119.800 0.001 0.000 2.123 16 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 16 Q C 2.294 178.298 176.000 0.006 0.000 0.966 16 Q CA 1.448 57.254 55.803 0.004 0.000 0.845 16 Q CB -0.566 28.175 28.738 0.006 0.000 0.907 16 Q HN 0.492 nan 8.270 nan 0.000 0.439 17 V N 1.363 121.280 119.914 0.004 0.000 2.358 17 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 17 V C 2.386 178.488 176.094 0.012 0.000 1.047 17 V CA 1.777 64.081 62.300 0.007 0.000 1.035 17 V CB -0.932 30.893 31.823 0.004 0.000 0.658 17 V HN 0.325 nan 8.190 nan 0.000 0.452 18 A N -0.108 122.716 122.820 0.007 0.000 1.898 18 A HA -0.075 4.244 4.320 -0.000 0.000 0.216 18 A C 2.438 180.033 177.584 0.018 0.000 1.181 18 A CA 1.901 53.944 52.037 0.010 0.000 0.620 18 A CB -0.764 18.235 19.000 -0.001 0.000 0.819 18 A HN 0.554 nan 8.150 nan 0.000 0.442 19 A N -0.023 122.798 122.820 0.002 0.000 1.883 19 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 19 A C 2.275 179.873 177.584 0.024 0.000 1.186 19 A CA 1.965 53.999 52.037 -0.006 0.000 0.624 19 A CB -0.533 18.463 19.000 -0.007 0.000 0.822 19 A HN 0.584 nan 8.150 nan 0.000 0.444 20 R N -0.590 119.938 120.500 0.047 0.000 2.075 20 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 20 R C 2.331 178.703 176.300 0.120 0.000 1.126 20 R CA 1.686 57.857 56.100 0.119 0.000 0.963 20 R CB -0.335 30.004 30.300 0.065 0.000 0.858 20 R HN 0.690 nan 8.270 nan 0.000 0.435 21 Q N -1.000 118.834 119.800 0.056 0.000 2.084 21 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 21 Q C 1.991 177.974 176.000 -0.030 0.000 0.978 21 Q CA 1.992 57.807 55.803 0.020 0.000 0.844 21 Q CB -0.205 28.542 28.738 0.015 0.000 0.898 21 Q HN 0.587 nan 8.270 nan 0.000 0.426 22 H N 0.774 119.777 119.070 -0.113 0.000 2.326 22 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 22 H C 1.689 176.847 175.328 -0.284 0.000 1.081 22 H CA 1.744 57.701 56.048 -0.152 0.000 1.334 22 H CB 0.179 29.868 29.762 -0.122 0.000 1.385 22 H HN 0.154 nan 8.280 nan 0.000 0.504 23 N N 0.473 118.988 118.700 -0.309 0.000 2.188 23 N HA -0.150 4.589 4.740 -0.000 0.000 0.184 23 N C 2.018 176.915 175.510 -1.023 0.000 1.018 23 N CA 1.216 53.691 53.050 -0.958 0.000 0.858 23 N CB -0.399 37.269 38.487 -1.364 0.000 0.989 23 N HN 0.447 nan 8.380 nan 0.000 0.426 24 R N 1.277 121.357 120.500 -0.700 0.000 2.120 24 R HA -0.023 4.317 4.340 -0.000 0.000 0.234 24 R C 1.517 177.560 176.300 -0.428 0.000 1.123 24 R CA 1.118 56.842 56.100 -0.625 0.000 0.975 24 R CB 0.171 30.385 30.300 -0.143 0.000 0.866 24 R HN -0.022 nan 8.270 nan 0.000 0.446 25 K N 0.482 120.669 120.400 -0.355 0.000 2.148 25 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 25 K C 2.001 178.434 176.600 -0.278 0.000 1.050 25 K CA 0.775 56.900 56.287 -0.270 0.000 0.942 25 K CB -0.097 32.252 32.500 -0.252 0.000 0.724 25 K HN 0.255 nan 8.250 nan 0.000 0.446 26 I N 0.951 121.306 120.570 -0.358 0.000 2.179 26 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 26 I C 2.408 178.384 176.117 -0.235 0.000 1.088 26 I CA 0.964 62.133 61.300 -0.218 0.000 1.357 26 I CB -1.233 36.736 38.000 -0.052 0.000 1.051 26 I HN -0.178 nan 8.210 nan 0.000 0.409 27 V N 0.916 120.580 119.914 -0.417 0.000 2.332 27 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 27 V C 2.472 178.348 176.094 -0.364 0.000 1.055 27 V CA 1.758 63.668 62.300 -0.649 0.000 1.038 27 V CB -0.797 30.513 31.823 -0.854 0.000 0.651 27 V HN 0.401 nan 8.190 nan 0.000 0.450 28 E N -0.292 119.776 120.200 -0.221 0.000 2.058 28 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 28 E C 2.393 179.048 176.600 0.092 0.000 0.997 28 E CA 1.649 58.042 56.400 -0.011 0.000 0.801 28 E CB -0.181 29.509 29.700 -0.017 0.000 0.746 28 E HN 0.660 nan 8.360 nan 0.000 0.450 29 Q N -0.458 119.341 119.800 -0.001 0.000 2.061 29 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 29 Q C 1.972 178.023 176.000 0.085 0.000 0.984 29 Q CA 1.694 57.519 55.803 0.038 0.000 0.846 29 Q CB -0.269 28.460 28.738 -0.015 0.000 0.902 29 Q HN 0.400 nan 8.270 nan 0.000 0.421 30 Y N 0.490 120.732 120.300 -0.096 0.000 2.097 30 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 30 Y C 2.103 177.986 175.900 -0.028 0.000 1.152 30 Y CA 1.441 59.502 58.100 -0.065 0.000 1.136 30 Y CB 0.061 38.421 38.460 -0.167 0.000 0.975 30 Y HN 0.105 nan 8.280 nan 0.000 0.498 31 M N -0.707 118.964 119.600 0.118 0.000 2.296 31 M HA -0.187 4.293 4.480 -0.000 0.000 0.265 31 M C 1.336 177.590 176.300 -0.077 0.000 1.064 31 M CA 1.587 56.841 55.300 -0.076 0.000 1.109 31 M CB -1.109 31.317 32.600 -0.291 0.000 1.396 31 M HN 0.431 nan 8.290 nan 0.000 0.430 32 H N -0.847 118.283 119.070 0.100 0.000 2.551 32 H HA 0.196 4.751 4.556 -0.000 0.000 0.271 32 H C 0.060 175.433 175.328 0.075 0.000 0.984 32 H CA 0.107 56.209 56.048 0.089 0.000 1.164 32 H CB 0.155 29.938 29.762 0.035 0.000 1.437 32 H HN 0.162 nan 8.280 nan 0.000 0.550 33 T N 2.594 117.240 114.554 0.154 0.000 2.853 33 T HA 0.241 4.591 4.350 -0.000 0.000 0.298 33 T C 0.729 175.486 174.700 0.096 0.000 0.978 33 T CA 0.194 62.346 62.100 0.088 0.000 1.152 33 T CB 0.926 69.798 68.868 0.007 0.000 0.914 33 T HN 0.272 nan 8.240 nan 0.000 0.539 34 R N 1.298 121.842 120.500 0.073 0.000 2.836 34 R HA 0.680 5.020 4.340 -0.000 0.000 0.269 34 R C 0.767 177.096 176.300 0.048 0.000 1.010 34 R CA -0.538 55.596 56.100 0.056 0.000 0.930 34 R CB 1.851 32.177 30.300 0.043 0.000 1.218 34 R HN 0.864 nan 8.270 nan 0.000 0.473 35 G N 1.139 109.967 108.800 0.046 0.000 2.564 35 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.273 35 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.273 35 G C 0.531 175.458 174.900 0.046 0.000 1.242 35 G CA 0.245 45.370 45.100 0.041 0.000 0.951 35 G HN 0.618 nan 8.290 nan 0.000 0.564 36 E N 0.233 120.456 120.200 0.039 0.000 2.267 36 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 36 E C 2.857 179.487 176.600 0.050 0.000 0.998 36 E CA 1.683 58.109 56.400 0.043 0.000 0.830 36 E CB -0.691 29.030 29.700 0.035 0.000 0.751 36 E HN 0.975 nan 8.360 nan 0.000 0.491 37 A N 1.248 124.095 122.820 0.045 0.000 2.070 37 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 37 A C 2.107 179.725 177.584 0.056 0.000 1.159 37 A CA 1.116 53.180 52.037 0.045 0.000 0.656 37 A CB -0.428 18.594 19.000 0.036 0.000 0.800 37 A HN 0.134 nan 8.150 nan 0.000 0.453 38 R N -0.449 120.088 120.500 0.063 0.000 2.159 38 R HA -0.043 4.297 4.340 -0.000 0.000 0.237 38 R C 1.663 178.033 176.300 0.116 0.000 1.131 38 R CA 1.257 57.402 56.100 0.075 0.000 0.982 38 R CB -0.501 29.845 30.300 0.077 0.000 0.868 38 R HN 0.526 nan 8.270 nan 0.000 0.453 39 L N 0.496 121.789 121.223 0.115 0.000 2.353 39 L HA -0.165 4.175 4.340 -0.000 0.000 0.220 39 L C 1.451 178.481 176.870 0.267 0.000 1.133 39 L CA 1.358 56.289 54.840 0.153 0.000 0.798 39 L CB -0.134 41.991 42.059 0.109 0.000 0.922 39 L HN 0.150 nan 8.230 nan 0.000 0.445 40 K N -0.953 119.556 120.400 0.181 0.000 2.413 40 K HA 0.096 4.415 4.320 -0.000 0.000 0.204 40 K C 1.680 178.258 176.600 -0.038 0.000 1.041 40 K CA -0.218 56.105 56.287 0.060 0.000 1.082 40 K CB 0.525 33.032 32.500 0.011 0.000 0.871 40 K HN 0.064 nan 8.250 nan 0.000 0.535 41 R N 1.422 121.985 120.500 0.104 0.000 2.148 41 R HA -0.117 4.223 4.340 -0.000 0.000 0.227 41 R C 2.136 178.566 176.300 0.217 0.000 1.103 41 R CA 1.355 57.514 56.100 0.098 0.000 0.983 41 R CB -0.088 30.235 30.300 0.038 0.000 0.874 41 R HN 0.400 nan 8.270 nan 0.000 0.451 42 H N -0.021 119.163 119.070 0.191 0.000 2.489 42 H HA -0.122 4.434 4.556 -0.000 0.000 0.295 42 H C 1.685 177.180 175.328 0.278 0.000 1.082 42 H CA 0.955 57.131 56.048 0.214 0.000 1.295 42 H CB -0.512 29.280 29.762 0.050 0.000 1.380 42 H HN 0.289 nan 8.280 nan 0.000 0.548 43 L N 0.746 121.793 121.223 -0.294 0.000 2.549 43 L HA -0.047 4.292 4.340 -0.000 0.000 0.229 43 L C 2.250 179.148 176.870 0.047 0.000 1.158 43 L CA 0.273 55.023 54.840 -0.150 0.000 0.842 43 L CB -0.219 41.704 42.059 -0.227 0.000 0.952 43 L HN 0.211 nan 8.230 nan 0.000 0.452 44 L N -1.481 119.824 121.223 0.136 0.000 2.478 44 L HA 0.021 4.361 4.340 -0.000 0.000 0.223 44 L C 0.469 177.324 176.870 -0.025 0.000 1.140 44 L CA 0.242 55.117 54.840 0.058 0.000 0.842 44 L CB -0.162 41.917 42.059 0.033 0.000 0.953 44 L HN 0.051 nan 8.230 nan 0.000 0.452 45 F N -0.115 119.858 119.950 0.039 0.000 2.403 45 F HA 0.217 4.744 4.527 -0.000 0.000 0.326 45 F C 1.335 177.145 175.800 0.018 0.000 1.081 45 F CA -1.003 57.005 58.000 0.014 0.000 1.041 45 F CB 1.098 40.121 39.000 0.038 0.000 1.234 45 F HN -0.145 nan 8.300 nan 0.000 0.503 46 T N -1.573 113.088 114.554 0.180 0.000 2.855 46 T HA 0.013 4.363 4.350 -0.000 0.000 0.314 46 T C 0.990 175.771 174.700 0.135 0.000 1.077 46 T CA -0.502 61.670 62.100 0.120 0.000 1.095 46 T CB 0.840 69.753 68.868 0.074 0.000 0.987 46 T HN 0.684 nan 8.240 nan 0.000 0.546 47 E N 0.986 121.240 120.200 0.091 0.000 2.130 47 E HA -0.172 4.177 4.350 -0.000 0.000 0.196 47 E C 1.463 178.098 176.600 0.059 0.000 0.998 47 E CA 1.828 58.273 56.400 0.075 0.000 0.806 47 E CB -0.259 29.474 29.700 0.054 0.000 0.738 47 E HN 0.901 nan 8.360 nan 0.000 0.459 48 D N -1.273 119.159 120.400 0.053 0.000 2.342 48 D HA 0.102 4.741 4.640 -0.000 0.000 0.221 48 D C 0.683 177.009 176.300 0.045 0.000 1.101 48 D CA 0.152 54.173 54.000 0.036 0.000 0.837 48 D CB -0.570 40.245 40.800 0.025 0.000 0.938 48 D HN 0.113 nan 8.370 nan 0.000 0.508 49 G N -0.019 108.836 108.800 0.093 0.000 2.559 49 G HA2 0.374 4.333 3.960 -0.000 0.000 0.235 49 G HA3 0.374 4.333 3.960 -0.000 0.000 0.235 49 G C -0.279 174.657 174.900 0.061 0.000 1.266 49 G CA -0.277 44.923 45.100 0.167 0.000 0.847 49 G HN 0.128 nan 8.290 nan 0.000 0.583 50 V N 1.171 121.135 119.914 0.084 0.000 2.555 50 V HA 0.824 4.944 4.120 -0.000 0.000 0.302 50 V C 0.730 176.854 176.094 0.050 0.000 1.038 50 V CA -0.069 62.244 62.300 0.021 0.000 0.887 50 V CB 1.565 33.430 31.823 0.070 0.000 0.991 50 V HN 1.111 nan 8.190 nan 0.000 0.434 51 G N 1.329 110.105 108.800 -0.040 0.000 2.605 51 G HA2 0.908 4.868 3.960 -0.000 0.000 0.296 51 G HA3 0.908 4.868 3.960 -0.000 0.000 0.296 51 G C -0.314 174.653 174.900 0.112 0.000 1.304 51 G CA -0.178 44.939 45.100 0.028 0.000 0.941 51 G HN 1.347 nan 8.290 nan 0.000 0.475 52 G N -1.384 107.538 108.800 0.203 0.000 2.350 52 G HA2 0.475 4.435 3.960 -0.000 0.000 0.276 52 G HA3 0.475 4.435 3.960 -0.000 0.000 0.276 52 G C -2.032 173.063 174.900 0.325 0.000 1.313 52 G CA -0.378 44.836 45.100 0.190 0.000 0.903 52 G HN 1.401 nan 8.290 nan 0.000 0.490 53 L N 0.896 122.238 121.223 0.198 0.000 2.280 53 L HA 0.655 4.995 4.340 -0.000 0.000 0.287 53 L C 0.418 177.330 176.870 0.071 0.000 1.023 53 L CA -0.746 54.192 54.840 0.163 0.000 0.819 53 L CB 0.821 42.957 42.059 0.129 0.000 1.212 53 L HN 0.701 nan 8.230 nan 0.000 0.420 54 W N 2.925 124.037 121.300 -0.313 0.000 3.077 54 W HA 0.093 4.753 4.660 -0.000 0.000 0.266 54 W C 0.103 176.525 176.519 -0.162 0.000 1.300 54 W CA 0.287 57.425 57.345 -0.345 0.000 1.586 54 W CB 0.455 29.474 29.460 -0.736 0.000 1.103 54 W HN 0.569 nan 8.180 nan 0.000 0.652 55 T N -0.824 113.761 114.554 0.052 0.000 2.977 55 T HA 0.400 4.750 4.350 -0.000 0.000 0.346 55 T C -0.096 174.632 174.700 0.048 0.000 1.140 55 T CA -0.359 61.795 62.100 0.090 0.000 1.040 55 T CB 1.407 70.359 68.868 0.141 0.000 1.046 55 T HN -0.099 nan 8.240 nan 0.000 0.494 56 T N -0.780 113.792 114.554 0.028 0.000 2.907 56 T HA 0.472 4.821 4.350 -0.000 0.000 0.290 56 T C 0.710 175.450 174.700 0.068 0.000 1.066 56 T CA -0.419 61.704 62.100 0.037 0.000 1.012 56 T CB 1.751 70.624 68.868 0.008 0.000 1.184 56 T HN 0.382 nan 8.240 nan 0.000 0.522 57 D N 0.494 120.971 120.400 0.127 0.000 2.219 57 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 57 D C 1.970 178.342 176.300 0.119 0.000 0.970 57 D CA 1.315 55.438 54.000 0.206 0.000 0.851 57 D CB -0.251 40.770 40.800 0.368 0.000 0.943 57 D HN 0.528 nan 8.370 nan 0.000 0.488 58 S N -1.432 114.309 115.700 0.069 0.000 2.489 58 S HA 0.247 4.717 4.470 -0.000 0.000 0.228 58 S C 2.088 176.699 174.600 0.018 0.000 0.995 58 S CA 0.428 58.648 58.200 0.033 0.000 0.934 58 S CB -0.352 62.851 63.200 0.004 0.000 0.771 58 S HN 0.675 nan 8.310 nan 0.000 0.522 59 G N 0.207 109.017 108.800 0.018 0.000 2.225 59 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.254 59 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.254 59 G C -0.048 174.829 174.900 -0.038 0.000 0.988 59 G CA 0.188 45.293 45.100 0.008 0.000 0.625 59 G HN 0.544 nan 8.290 nan 0.000 0.527 60 Q N 1.031 120.787 119.800 -0.073 0.000 2.230 60 Q HA 0.487 4.826 4.340 -0.000 0.000 0.253 60 Q C -2.420 173.431 176.000 -0.249 0.000 0.919 60 Q CA -1.861 53.855 55.803 -0.145 0.000 0.908 60 Q CB 1.637 30.301 28.738 -0.123 0.000 1.245 60 Q HN 0.241 nan 8.270 nan 0.000 0.437 61 P HA 0.120 nan 4.420 nan 0.000 0.269 61 P C -0.343 176.651 177.300 -0.510 0.000 1.215 61 P CA 0.088 62.752 63.100 -0.727 0.000 0.780 61 P CB 0.469 31.192 31.700 -1.628 0.000 0.898 62 I N 1.454 121.781 120.570 -0.405 0.000 2.269 62 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 62 I C 0.482 176.407 176.117 -0.320 0.000 1.106 62 I CA -0.338 60.797 61.300 -0.274 0.000 1.248 62 I CB 0.209 38.121 38.000 -0.146 0.000 1.444 62 I HN 0.272 nan 8.210 nan 0.000 0.497 63 A N 7.924 130.545 122.820 -0.331 0.000 2.276 63 A HA 0.750 5.069 4.320 -0.000 0.000 0.316 63 A C -0.335 177.166 177.584 -0.139 0.000 1.229 63 A CA -0.456 51.452 52.037 -0.215 0.000 0.851 63 A CB 0.353 19.240 19.000 -0.189 0.000 1.165 63 A HN 0.683 nan 8.150 nan 0.000 0.513 64 I N 3.003 123.498 120.570 -0.125 0.000 2.330 64 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 64 I C 0.204 176.246 176.117 -0.125 0.000 1.025 64 I CA -0.084 61.115 61.300 -0.168 0.000 1.197 64 I CB 0.997 38.811 38.000 -0.309 0.000 1.358 64 I HN 0.594 nan 8.210 nan 0.000 0.467 65 R N 5.176 125.621 120.500 -0.091 0.000 2.265 65 R HA 0.736 5.076 4.340 -0.000 0.000 0.328 65 R C -0.036 176.224 176.300 -0.067 0.000 0.969 65 R CA -0.665 55.397 56.100 -0.064 0.000 0.832 65 R CB 1.650 31.927 30.300 -0.038 0.000 1.139 65 R HN 0.892 nan 8.270 nan 0.000 0.457 66 G N 1.532 110.289 108.800 -0.070 0.000 2.640 66 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 66 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 66 G C 0.072 174.929 174.900 -0.071 0.000 1.229 66 G CA -0.523 44.549 45.100 -0.047 0.000 0.796 66 G HN 0.662 nan 8.290 nan 0.000 0.654 67 R N 0.285 120.783 120.500 -0.005 0.000 2.083 67 R HA -0.095 4.244 4.340 -0.000 0.000 0.237 67 R C 2.175 178.490 176.300 0.026 0.000 1.137 67 R CA 2.208 58.340 56.100 0.052 0.000 0.951 67 R CB -0.238 30.152 30.300 0.150 0.000 0.851 67 R HN 0.734 nan 8.270 nan 0.000 0.434 68 E N 0.009 120.211 120.200 0.002 0.000 2.106 68 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 68 E C 1.853 178.391 176.600 -0.102 0.000 0.984 68 E CA 0.907 57.279 56.400 -0.047 0.000 0.806 68 E CB 0.219 29.908 29.700 -0.017 0.000 0.750 68 E HN 0.217 nan 8.360 nan 0.000 0.458 69 K N 0.406 120.758 120.400 -0.080 0.000 2.057 69 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 69 K C 2.284 178.830 176.600 -0.090 0.000 1.049 69 K CA 0.696 56.936 56.287 -0.078 0.000 0.931 69 K CB -0.283 32.173 32.500 -0.073 0.000 0.714 69 K HN 0.232 nan 8.250 nan 0.000 0.440 70 L N 0.071 121.209 121.223 -0.142 0.000 2.083 70 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 70 L C 2.509 179.302 176.870 -0.127 0.000 1.083 70 L CA 1.472 56.215 54.840 -0.162 0.000 0.752 70 L CB -0.749 41.119 42.059 -0.319 0.000 0.899 70 L HN 0.294 nan 8.230 nan 0.000 0.433 71 G N -0.747 107.843 108.800 -0.351 0.000 2.408 71 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.217 71 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.217 71 G C 1.426 176.181 174.900 -0.243 0.000 1.150 71 G CA 0.426 45.119 45.100 -0.679 0.000 0.776 71 G HN 0.385 nan 8.290 nan 0.000 0.542 72 E N -0.599 119.513 120.200 -0.147 0.000 2.072 72 E HA -0.119 4.230 4.350 -0.000 0.000 0.191 72 E C 2.070 178.696 176.600 0.043 0.000 0.985 72 E CA 0.949 57.321 56.400 -0.046 0.000 0.801 72 E CB -0.204 29.469 29.700 -0.046 0.000 0.750 72 E HN 0.701 nan 8.360 nan 0.000 0.452 73 H N -0.043 119.012 119.070 -0.025 0.000 2.423 73 H HA 0.023 4.578 4.556 -0.000 0.000 0.297 73 H C 1.908 177.350 175.328 0.190 0.000 1.075 73 H CA 1.215 57.301 56.048 0.064 0.000 1.342 73 H CB 0.120 29.884 29.762 0.002 0.000 1.395 73 H HN 0.168 nan 8.280 nan 0.000 0.530 74 A N 0.008 122.980 122.820 0.252 0.000 1.972 74 A HA -0.121 4.198 4.320 -0.000 0.000 0.219 74 A C 2.516 180.186 177.584 0.143 0.000 1.169 74 A CA 1.480 53.643 52.037 0.210 0.000 0.635 74 A CB -0.768 18.326 19.000 0.157 0.000 0.810 74 A HN 0.340 nan 8.150 nan 0.000 0.446 75 V N -1.876 118.100 119.914 0.104 0.000 2.295 75 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 75 V C 2.164 178.306 176.094 0.079 0.000 1.049 75 V CA 1.898 64.241 62.300 0.071 0.000 1.024 75 V CB -1.055 30.797 31.823 0.048 0.000 0.648 75 V HN 0.894 nan 8.190 nan 0.000 0.447 76 W N 1.335 122.577 121.300 -0.096 0.000 2.315 76 W HA -0.268 4.392 4.660 -0.000 0.000 0.323 76 W C 2.656 179.114 176.519 -0.101 0.000 1.233 76 W CA 2.254 59.505 57.345 -0.157 0.000 1.267 76 W CB -0.544 28.715 29.460 -0.336 0.000 1.160 76 W HN 0.125 nan 8.180 nan 0.000 0.474 77 S N 0.394 116.056 115.700 -0.063 0.000 2.453 77 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 77 S C 1.588 176.135 174.600 -0.088 0.000 1.005 77 S CA 1.122 59.196 58.200 -0.210 0.000 0.949 77 S CB -0.562 62.784 63.200 0.244 0.000 0.774 77 S HN 0.257 nan 8.310 nan 0.000 0.510 78 L N 1.599 122.804 121.223 -0.030 0.000 2.291 78 L HA 0.057 4.396 4.340 -0.000 0.000 0.214 78 L C 2.184 179.013 176.870 -0.067 0.000 1.120 78 L CA 1.479 56.316 54.840 -0.005 0.000 0.799 78 L CB -0.439 41.637 42.059 0.028 0.000 0.925 78 L HN 0.187 nan 8.230 nan 0.000 0.446 79 Q N -1.620 118.088 119.800 -0.155 0.000 2.083 79 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 79 Q C 2.349 178.181 176.000 -0.281 0.000 0.969 79 Q CA 1.833 57.526 55.803 -0.183 0.000 0.838 79 Q CB -0.402 28.227 28.738 -0.181 0.000 0.900 79 Q HN 0.547 nan 8.270 nan 0.000 0.436 80 C N -0.501 118.474 119.300 -0.542 0.000 2.467 80 C HA 0.002 4.462 4.460 -0.000 0.000 0.279 80 C C 0.882 175.395 174.990 -0.795 0.000 1.347 80 C CA 0.125 58.682 59.018 -0.768 0.000 1.748 80 C CB -0.571 26.328 27.740 -1.403 0.000 1.977 80 C HN 0.230 nan 8.230 nan 0.000 0.501 81 F N 0.742 120.591 119.950 -0.168 0.000 2.660 81 F HA 0.304 4.831 4.527 -0.000 0.000 0.352 81 F C -1.720 174.091 175.800 0.018 0.000 1.257 81 F CA -1.547 56.435 58.000 -0.030 0.000 1.200 81 F CB 0.526 39.457 39.000 -0.115 0.000 1.473 81 F HN 0.007 nan 8.300 nan 0.000 0.561 82 P HA -0.076 nan 4.420 nan 0.000 0.225 82 P C 0.334 177.694 177.300 0.100 0.000 1.156 82 P CA 1.216 64.363 63.100 0.078 0.000 0.787 82 P CB 0.268 31.985 31.700 0.028 0.000 0.802 83 D N -3.514 116.967 120.400 0.134 0.000 2.620 83 D HA -0.035 4.605 4.640 -0.000 0.000 0.260 83 D C -0.070 176.270 176.300 0.066 0.000 1.367 83 D CA -0.872 53.175 54.000 0.079 0.000 0.805 83 D CB -1.119 39.705 40.800 0.040 0.000 1.096 83 D HN 0.127 nan 8.370 nan 0.000 0.488 84 W N 2.392 123.645 121.300 -0.078 0.000 2.343 84 W HA 0.277 4.937 4.660 -0.000 0.000 0.337 84 W C -0.702 175.642 176.519 -0.292 0.000 1.320 84 W CA 0.234 57.449 57.345 -0.216 0.000 1.290 84 W CB 0.943 30.206 29.460 -0.330 0.000 1.206 84 W HN -0.085 nan 8.180 nan 0.000 0.565 85 V N 4.461 123.748 119.914 -1.046 0.000 2.760 85 V HA 0.519 4.639 4.120 -0.000 0.000 0.309 85 V C -1.325 174.205 176.094 -0.939 0.000 1.077 85 V CA -1.500 60.360 62.300 -0.734 0.000 0.910 85 V CB 1.062 32.660 31.823 -0.375 0.000 1.008 85 V HN 0.541 nan 8.190 nan 0.000 0.424 86 W N 2.620 123.723 121.300 -0.328 0.000 2.365 86 W HA 0.745 5.405 4.660 -0.000 0.000 0.316 86 W C 0.653 177.075 176.519 -0.161 0.000 1.164 86 W CA 0.204 57.422 57.345 -0.210 0.000 1.204 86 W CB 1.954 31.364 29.460 -0.084 0.000 1.213 86 W HN 0.975 nan 8.180 nan 0.000 0.539 87 T N -1.668 112.968 114.554 0.137 0.000 2.838 87 T HA 0.330 4.680 4.350 -0.000 0.000 0.292 87 T C -0.207 174.558 174.700 0.108 0.000 1.113 87 T CA -0.711 61.435 62.100 0.076 0.000 1.008 87 T CB 1.510 70.386 68.868 0.013 0.000 1.259 87 T HN 0.444 nan 8.240 nan 0.000 0.520 88 D N -0.339 120.107 120.400 0.077 0.000 2.751 88 D HA -0.151 4.489 4.640 -0.000 0.000 0.233 88 D C -0.498 175.860 176.300 0.097 0.000 1.149 88 D CA 0.436 54.482 54.000 0.077 0.000 0.682 88 D CB -1.625 39.213 40.800 0.064 0.000 1.068 88 D HN 0.690 nan 8.370 nan 0.000 0.429 89 I N 0.871 121.488 120.570 0.079 0.000 2.533 89 I HA 0.041 4.211 4.170 -0.000 0.000 0.284 89 I C 0.899 177.038 176.117 0.036 0.000 1.109 89 I CA 0.588 61.925 61.300 0.061 0.000 1.412 89 I CB 0.675 38.656 38.000 -0.031 0.000 1.396 89 I HN 0.034 nan 8.210 nan 0.000 0.543 90 Q N 7.065 126.888 119.800 0.037 0.000 2.309 90 Q HA 0.552 4.892 4.340 -0.000 0.000 0.270 90 Q C -1.036 174.839 176.000 -0.209 0.000 1.023 90 Q CA -0.575 55.160 55.803 -0.113 0.000 0.758 90 Q CB 2.619 31.295 28.738 -0.103 0.000 1.247 90 Q HN 0.558 nan 8.270 nan 0.000 0.455 91 I N 2.540 122.951 120.570 -0.264 0.000 2.353 91 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 91 I C -0.743 175.171 176.117 -0.338 0.000 0.992 91 I CA -0.479 60.733 61.300 -0.146 0.000 1.268 91 I CB 0.642 38.630 38.000 -0.021 0.000 1.387 91 I HN 0.431 nan 8.210 nan 0.000 0.478 92 F N 4.247 124.347 119.950 0.249 0.000 2.427 92 F HA 0.382 4.909 4.527 -0.000 0.000 0.348 92 F C 0.525 176.430 175.800 0.176 0.000 1.125 92 F CA -0.719 57.398 58.000 0.195 0.000 0.989 92 F CB 1.031 40.144 39.000 0.190 0.000 1.165 92 F HN 0.432 nan 8.300 nan 0.000 0.442 93 E N 1.122 121.418 120.200 0.160 0.000 2.374 93 E HA 0.437 4.787 4.350 -0.000 0.000 0.260 93 E C 0.117 176.656 176.600 -0.101 0.000 1.101 93 E CA -0.378 55.913 56.400 -0.180 0.000 0.907 93 E CB 1.158 30.780 29.700 -0.129 0.000 1.014 93 E HN 0.654 nan 8.360 nan 0.000 0.427 94 T N -2.417 111.994 114.554 -0.239 0.000 2.773 94 T HA 0.043 4.392 4.350 -0.000 0.000 0.278 94 T C 0.905 175.540 174.700 -0.109 0.000 1.011 94 T CA -0.818 61.215 62.100 -0.111 0.000 1.014 94 T CB 1.344 70.166 68.868 -0.077 0.000 1.293 94 T HN 0.505 nan 8.240 nan 0.000 0.554 95 Q N 0.380 120.137 119.800 -0.072 0.000 2.291 95 Q HA -0.075 4.264 4.340 -0.000 0.000 0.206 95 Q C -0.020 175.967 176.000 -0.020 0.000 0.976 95 Q CA 1.223 56.998 55.803 -0.046 0.000 0.875 95 Q CB -0.543 28.171 28.738 -0.040 0.000 0.927 95 Q HN 0.708 nan 8.270 nan 0.000 0.450 96 D N 2.090 122.490 120.400 0.001 0.000 2.280 96 D HA 0.156 4.796 4.640 -0.000 0.000 0.243 96 D C -1.830 174.485 176.300 0.025 0.000 1.129 96 D CA -2.555 51.487 54.000 0.070 0.000 0.848 96 D CB 1.698 42.617 40.800 0.198 0.000 1.107 96 D HN -0.093 nan 8.370 nan 0.000 0.471 97 P HA -0.036 nan 4.420 nan 0.000 0.226 97 P C 0.286 177.646 177.300 0.099 0.000 1.153 97 P CA 0.555 63.659 63.100 0.007 0.000 0.777 97 P CB 0.432 32.148 31.700 0.025 0.000 0.794 98 N N -1.930 116.875 118.700 0.176 0.000 2.251 98 N HA 0.020 4.760 4.740 -0.000 0.000 0.217 98 N C -0.536 175.240 175.510 0.444 0.000 1.124 98 N CA 0.149 53.383 53.050 0.306 0.000 0.843 98 N CB 0.156 38.779 38.487 0.225 0.000 1.024 98 N HN 0.202 nan 8.380 nan 0.000 0.501 99 W N 0.754 122.148 121.300 0.157 0.000 2.715 99 W HA 0.414 5.074 4.660 -0.000 0.000 0.331 99 W C -1.730 174.785 176.519 -0.006 0.000 1.031 99 W CA -0.970 56.456 57.345 0.135 0.000 1.237 99 W CB 0.448 29.936 29.460 0.047 0.000 1.378 99 W HN -0.260 nan 8.180 nan 0.000 0.454 100 F N 3.413 123.657 119.950 0.489 0.000 2.577 100 F HA 0.536 5.063 4.527 -0.000 0.000 0.318 100 F C -0.758 175.172 175.800 0.218 0.000 1.065 100 F CA -0.892 57.316 58.000 0.347 0.000 0.929 100 F CB 1.389 40.542 39.000 0.255 0.000 1.237 100 F HN 0.077 nan 8.300 nan 0.000 0.468 101 W N 1.168 122.791 121.300 0.538 0.000 2.761 101 W HA 0.796 5.456 4.660 -0.000 0.000 0.340 101 W C -1.379 175.465 176.519 0.541 0.000 1.072 101 W CA -0.865 56.757 57.345 0.462 0.000 1.215 101 W CB 1.841 31.434 29.460 0.221 0.000 1.420 101 W HN 0.146 nan 8.180 nan 0.000 0.519 102 V N 1.783 122.121 119.914 0.707 0.000 2.588 102 V HA 0.353 4.473 4.120 -0.000 0.000 0.304 102 V C -0.645 175.778 176.094 0.548 0.000 1.042 102 V CA -1.224 61.406 62.300 0.549 0.000 0.877 102 V CB 1.690 33.752 31.823 0.397 0.000 0.996 102 V HN 0.545 nan 8.190 nan 0.000 0.425 103 E N 3.561 124.074 120.200 0.521 0.000 2.171 103 E HA 0.714 5.064 4.350 -0.000 0.000 0.271 103 E C -0.853 175.981 176.600 0.390 0.000 0.916 103 E CA -0.367 56.308 56.400 0.460 0.000 0.774 103 E CB 1.770 31.766 29.700 0.494 0.000 1.128 103 E HN 0.996 nan 8.360 nan 0.000 0.403 104 C N 2.155 121.720 119.300 0.442 0.000 3.320 104 C HA 0.703 5.162 4.460 -0.000 0.000 0.335 104 C C -1.179 174.130 174.990 0.531 0.000 1.430 104 C CA -1.111 58.142 59.018 0.392 0.000 1.271 104 C CB 1.315 29.238 27.740 0.304 0.000 1.609 104 C HN 0.699 nan 8.230 nan 0.000 0.457 105 R N 0.620 121.371 120.500 0.417 0.000 2.782 105 R HA 0.901 5.241 4.340 -0.000 0.000 0.258 105 R C 0.064 176.670 176.300 0.510 0.000 1.055 105 R CA 0.036 56.411 56.100 0.458 0.000 1.065 105 R CB 1.312 31.721 30.300 0.180 0.000 1.172 105 R HN 1.483 nan 8.270 nan 0.000 0.510 106 G N -0.287 108.775 108.800 0.436 0.000 2.742 106 G HA2 0.549 4.509 3.960 -0.000 0.000 0.296 106 G HA3 0.549 4.509 3.960 -0.000 0.000 0.296 106 G C -1.494 173.050 174.900 -0.594 0.000 1.436 106 G CA -0.612 44.376 45.100 -0.187 0.000 0.928 106 G HN 0.567 nan 8.290 nan 0.000 0.520 107 E N -0.436 118.941 120.200 -1.372 0.000 2.407 107 E HA 0.773 5.123 4.350 -0.000 0.000 0.279 107 E C -0.398 175.633 176.600 -0.947 0.000 1.012 107 E CA -0.965 54.870 56.400 -0.941 0.000 0.800 107 E CB 2.046 31.527 29.700 -0.366 0.000 1.276 107 E HN 1.697 nan 8.360 nan 0.000 0.452 108 G N -0.168 108.523 108.800 -0.181 0.000 2.338 108 G HA2 0.513 4.473 3.960 -0.000 0.000 0.295 108 G HA3 0.513 4.473 3.960 -0.000 0.000 0.295 108 G C -1.242 173.838 174.900 0.301 0.000 1.461 108 G CA -0.470 44.695 45.100 0.108 0.000 0.817 108 G HN 0.783 nan 8.290 nan 0.000 0.556 109 A N -0.340 122.614 122.820 0.223 0.000 2.498 109 A HA 0.560 4.880 4.320 -0.000 0.000 0.239 109 A C 0.149 177.872 177.584 0.232 0.000 1.068 109 A CA 0.213 52.358 52.037 0.181 0.000 0.766 109 A CB 0.256 19.311 19.000 0.091 0.000 1.003 109 A HN 1.469 nan 8.150 nan 0.000 0.497 110 I N 2.794 123.424 120.570 0.101 0.000 2.406 110 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 110 I C -1.017 174.979 176.117 -0.202 0.000 0.999 110 I CA -0.581 60.640 61.300 -0.133 0.000 1.124 110 I CB 1.611 39.479 38.000 -0.220 0.000 1.289 110 I HN 0.274 nan 8.210 nan 0.000 0.441 111 V N 8.442 128.212 119.914 -0.240 0.000 2.383 111 V HA 0.344 4.464 4.120 -0.000 0.000 0.261 111 V C -0.316 175.814 176.094 0.059 0.000 0.987 111 V CA -0.351 61.900 62.300 -0.082 0.000 0.853 111 V CB 0.047 31.820 31.823 -0.084 0.000 1.095 111 V HN 0.521 nan 8.190 nan 0.000 0.461 112 F N 2.656 122.524 119.950 -0.136 0.000 2.399 112 F HA 0.489 5.016 4.527 -0.000 0.000 0.334 112 F C -1.707 174.127 175.800 0.057 0.000 1.097 112 F CA -2.734 55.241 58.000 -0.042 0.000 1.076 112 F CB 1.929 40.985 39.000 0.093 0.000 1.162 112 F HN 0.239 nan 8.300 nan 0.000 0.495 113 P HA 0.062 nan 4.420 nan 0.000 0.261 113 P C 0.411 177.756 177.300 0.074 0.000 1.183 113 P CA 0.884 64.040 63.100 0.093 0.000 0.761 113 P CB 0.297 32.025 31.700 0.046 0.000 0.785 114 G N 1.274 110.061 108.800 -0.022 0.000 2.157 114 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 114 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 114 G C -0.393 174.258 174.900 -0.415 0.000 0.979 114 G CA -0.363 44.614 45.100 -0.205 0.000 0.650 114 G HN 0.483 nan 8.290 nan 0.000 0.529 115 Y N 0.230 120.571 120.300 0.068 0.000 2.512 115 Y HA 0.569 5.119 4.550 -0.000 0.000 0.348 115 Y C -1.985 173.926 175.900 0.018 0.000 0.990 115 Y CA -2.347 55.779 58.100 0.044 0.000 1.033 115 Y CB 1.796 40.286 38.460 0.049 0.000 1.259 115 Y HN -0.018 nan 8.280 nan 0.000 0.461 116 P HA -0.010 nan 4.420 nan 0.000 0.264 116 P C -0.423 176.918 177.300 0.069 0.000 1.183 116 P CA -0.218 62.937 63.100 0.091 0.000 0.763 116 P CB 0.642 32.385 31.700 0.071 0.000 0.807 117 R N 1.551 122.076 120.500 0.041 0.000 2.585 117 R HA 0.361 4.701 4.340 -0.000 0.000 0.275 117 R C 0.370 176.679 176.300 0.015 0.000 1.018 117 R CA 0.615 56.724 56.100 0.016 0.000 1.072 117 R CB -0.198 30.111 30.300 0.016 0.000 0.953 117 R HN 0.746 nan 8.270 nan 0.000 0.419 118 G N 1.742 110.543 108.800 0.001 0.000 2.949 118 G HA2 0.292 4.251 3.960 -0.000 0.000 0.285 118 G HA3 0.292 4.251 3.960 -0.000 0.000 0.285 118 G C -1.743 173.196 174.900 0.064 0.000 1.395 118 G CA -0.545 44.569 45.100 0.024 0.000 0.901 118 G HN 0.510 nan 8.290 nan 0.000 0.519 119 Q N -0.595 119.262 119.800 0.095 0.000 2.333 119 Q HA 0.544 4.884 4.340 -0.000 0.000 0.268 119 Q C -1.972 174.169 176.000 0.236 0.000 1.007 119 Q CA -0.802 55.086 55.803 0.142 0.000 0.810 119 Q CB 1.350 30.143 28.738 0.091 0.000 1.264 119 Q HN 0.521 nan 8.270 nan 0.000 0.452 120 Y N 4.396 124.796 120.300 0.167 0.000 2.331 120 Y HA 0.629 5.179 4.550 -0.000 0.000 0.338 120 Y C -1.191 174.875 175.900 0.278 0.000 0.992 120 Y CA -1.085 57.152 58.100 0.227 0.000 1.121 120 Y CB 0.847 39.505 38.460 0.331 0.000 1.184 120 Y HN 0.736 nan 8.280 nan 0.000 0.469 121 R N 4.946 125.491 120.500 0.075 0.000 2.686 121 R HA 0.701 5.041 4.340 -0.000 0.000 0.283 121 R C -1.906 174.304 176.300 -0.150 0.000 0.978 121 R CA -0.842 55.203 56.100 -0.091 0.000 0.897 121 R CB 1.895 32.185 30.300 -0.017 0.000 1.192 121 R HN 0.838 nan 8.270 nan 0.000 0.457 122 N N -0.388 118.252 118.700 -0.100 0.000 2.934 122 N HA 0.190 4.930 4.740 -0.000 0.000 0.253 122 N C -1.888 173.560 175.510 -0.103 0.000 1.466 122 N CA -0.840 52.067 53.050 -0.238 0.000 0.858 122 N CB 2.232 40.313 38.487 -0.675 0.000 1.459 122 N HN 0.710 nan 8.380 nan 0.000 0.532 123 H N 0.665 119.537 119.070 -0.331 0.000 2.459 123 H HA 0.456 5.012 4.556 -0.000 0.000 0.332 123 H C -1.300 173.858 175.328 -0.283 0.000 1.094 123 H CA -0.488 55.497 56.048 -0.106 0.000 1.224 123 H CB 0.657 30.395 29.762 -0.040 0.000 1.449 123 H HN 0.276 nan 8.280 nan 0.000 0.484 124 F N 4.084 124.224 119.950 0.317 0.000 2.576 124 F HA 0.401 4.928 4.527 -0.000 0.000 0.313 124 F C -0.838 175.016 175.800 0.090 0.000 1.078 124 F CA -0.859 57.230 58.000 0.149 0.000 0.921 124 F CB 1.760 40.880 39.000 0.201 0.000 1.232 124 F HN 0.282 nan 8.300 nan 0.000 0.459 125 L N 3.174 124.527 121.223 0.217 0.000 2.362 125 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 125 L C -0.905 176.109 176.870 0.240 0.000 0.998 125 L CA -0.725 54.281 54.840 0.276 0.000 0.820 125 L CB 1.795 43.990 42.059 0.225 0.000 1.270 125 L HN 0.572 nan 8.230 nan 0.000 0.415 126 H N 1.349 120.636 119.070 0.362 0.000 2.529 126 H HA 0.310 4.866 4.556 -0.000 0.000 0.348 126 H C -0.843 174.455 175.328 -0.050 0.000 1.079 126 H CA -0.423 55.678 56.048 0.089 0.000 1.198 126 H CB 2.592 32.265 29.762 -0.149 0.000 1.521 126 H HN 0.466 nan 8.280 nan 0.000 0.514 127 S N 3.477 118.994 115.700 -0.306 0.000 2.462 127 S HA 0.507 4.977 4.470 -0.000 0.000 0.294 127 S C -1.050 173.089 174.600 -0.769 0.000 1.144 127 S CA -0.579 57.157 58.200 -0.774 0.000 1.088 127 S CB -0.070 62.615 63.200 -0.858 0.000 1.009 127 S HN 0.382 nan 8.310 nan 0.000 0.484 128 F N 4.072 123.783 119.950 -0.397 0.000 2.499 128 F HA 0.516 5.043 4.527 -0.000 0.000 0.333 128 F C 0.599 176.166 175.800 -0.388 0.000 1.138 128 F CA -0.790 56.956 58.000 -0.425 0.000 0.945 128 F CB 1.656 40.464 39.000 -0.319 0.000 1.181 128 F HN 0.346 nan 8.300 nan 0.000 0.435 129 R N 3.271 123.482 120.500 -0.481 0.000 2.445 129 R HA 0.608 4.948 4.340 -0.000 0.000 0.308 129 R C -1.383 174.701 176.300 -0.359 0.000 0.961 129 R CA -0.750 55.081 56.100 -0.447 0.000 0.862 129 R CB 1.742 31.601 30.300 -0.736 0.000 1.144 129 R HN 0.456 nan 8.270 nan 0.000 0.447 130 F N 0.687 120.573 119.950 -0.106 0.000 2.470 130 F HA 0.366 4.893 4.527 -0.000 0.000 0.329 130 F C 0.441 176.214 175.800 -0.045 0.000 1.072 130 F CA -0.558 57.408 58.000 -0.056 0.000 0.989 130 F CB 1.853 40.861 39.000 0.013 0.000 1.193 130 F HN 0.390 nan 8.300 nan 0.000 0.481 131 E N 1.740 122.030 120.200 0.150 0.000 2.294 131 E HA 0.227 4.577 4.350 -0.000 0.000 0.272 131 E C -0.973 175.683 176.600 0.093 0.000 0.896 131 E CA -0.538 55.914 56.400 0.088 0.000 0.802 131 E CB 0.696 30.414 29.700 0.030 0.000 1.267 131 E HN 0.713 nan 8.360 nan 0.000 0.406 132 N N 3.076 121.817 118.700 0.069 0.000 2.747 132 N HA -0.203 4.536 4.740 -0.000 0.000 0.249 132 N C 0.542 176.070 175.510 0.031 0.000 1.107 132 N CA 1.566 54.632 53.050 0.027 0.000 0.707 132 N CB -1.387 37.114 38.487 0.024 0.000 1.054 132 N HN 1.013 nan 8.380 nan 0.000 0.555 133 G N -1.527 107.326 108.800 0.090 0.000 2.148 133 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 133 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 133 G C -0.024 175.116 174.900 0.400 0.000 0.981 133 G CA 0.764 45.960 45.100 0.160 0.000 0.670 133 G HN 0.447 nan 8.290 nan 0.000 0.528 134 L N -0.522 120.887 121.223 0.310 0.000 2.283 134 L HA 0.672 5.012 4.340 -0.000 0.000 0.259 134 L C 0.674 177.488 176.870 -0.094 0.000 1.027 134 L CA -1.566 53.372 54.840 0.163 0.000 0.828 134 L CB 1.735 43.841 42.059 0.077 0.000 1.380 134 L HN -0.005 nan 8.230 nan 0.000 0.425 135 I N 1.363 121.648 120.570 -0.475 0.000 2.452 135 I HA 0.034 4.204 4.170 -0.000 0.000 0.287 135 I C 0.759 176.646 176.117 -0.383 0.000 1.079 135 I CA 0.154 60.934 61.300 -0.867 0.000 1.387 135 I CB 1.012 38.212 38.000 -1.333 0.000 1.404 135 I HN 0.576 nan 8.210 nan 0.000 0.522 136 K N 5.096 125.312 120.400 -0.308 0.000 2.284 136 K HA 0.176 4.496 4.320 -0.000 0.000 0.198 136 K C 0.255 176.793 176.600 -0.103 0.000 1.048 136 K CA 0.799 57.014 56.287 -0.119 0.000 0.987 136 K CB 0.440 32.874 32.500 -0.111 0.000 0.800 136 K HN 0.621 nan 8.250 nan 0.000 0.486 137 E N 0.588 120.641 120.200 -0.245 0.000 2.307 137 E HA 0.089 4.439 4.350 -0.000 0.000 0.280 137 E C -1.852 174.502 176.600 -0.411 0.000 0.900 137 E CA -0.599 55.651 56.400 -0.251 0.000 0.790 137 E CB 1.050 30.546 29.700 -0.341 0.000 1.261 137 E HN 0.077 nan 8.360 nan 0.000 0.405 138 Q N 4.549 124.160 119.800 -0.314 0.000 2.333 138 Q HA 0.455 4.795 4.340 -0.000 0.000 0.267 138 Q C -1.394 174.276 176.000 -0.550 0.000 1.012 138 Q CA -0.494 54.971 55.803 -0.563 0.000 0.824 138 Q CB 1.425 29.925 28.738 -0.396 0.000 1.290 138 Q HN 0.623 nan 8.270 nan 0.000 0.449 139 R N 2.482 122.568 120.500 -0.689 0.000 2.538 139 R HA 0.323 4.662 4.340 -0.000 0.000 0.292 139 R C -0.952 175.076 176.300 -0.452 0.000 1.008 139 R CA -0.585 55.049 56.100 -0.777 0.000 0.896 139 R CB 2.190 31.689 30.300 -1.336 0.000 1.187 139 R HN 0.602 nan 8.270 nan 0.000 0.440 140 E N 3.576 123.610 120.200 -0.276 0.000 2.197 140 E HA 0.308 4.658 4.350 -0.000 0.000 0.281 140 E C -1.263 175.155 176.600 -0.305 0.000 0.995 140 E CA -0.506 55.776 56.400 -0.196 0.000 0.808 140 E CB 0.765 30.510 29.700 0.074 0.000 1.093 140 E HN 0.306 nan 8.360 nan 0.000 0.394 141 F N 5.039 125.024 119.950 0.058 0.000 2.493 141 F HA 0.400 4.927 4.527 -0.000 0.000 0.329 141 F C -0.017 175.813 175.800 0.049 0.000 1.126 141 F CA -0.859 57.204 58.000 0.105 0.000 0.937 141 F CB 1.330 40.392 39.000 0.104 0.000 1.146 141 F HN 0.443 nan 8.300 nan 0.000 0.442 142 M N 0.755 120.450 119.600 0.159 0.000 3.079 142 M HA 0.529 5.009 4.480 -0.000 0.000 0.277 142 M C -1.455 174.827 176.300 -0.030 0.000 1.317 142 M CA -0.999 54.276 55.300 -0.042 0.000 0.793 142 M CB 0.895 33.375 32.600 -0.200 0.000 1.690 142 M HN 0.205 nan 8.290 nan 0.000 0.451 143 N N 0.880 119.522 118.700 -0.097 0.000 2.500 143 N HA 0.452 5.192 4.740 -0.000 0.000 0.236 143 N C -2.243 173.192 175.510 -0.125 0.000 1.022 143 N CA -2.007 50.998 53.050 -0.075 0.000 0.935 143 N CB 0.820 39.269 38.487 -0.064 0.000 1.147 143 N HN 0.412 nan 8.380 nan 0.000 0.512 144 P HA -0.057 nan 4.420 nan 0.000 0.221 144 P C 1.048 177.866 177.300 -0.802 0.000 1.145 144 P CA 0.764 63.606 63.100 -0.429 0.000 0.795 144 P CB 0.211 31.658 31.700 -0.421 0.000 0.775 145 C N -0.381 118.611 119.300 -0.514 0.000 2.411 145 C HA -0.098 4.362 4.460 -0.000 0.000 0.279 145 C C 2.516 177.421 174.990 -0.142 0.000 1.288 145 C CA 0.813 59.634 59.018 -0.328 0.000 1.764 145 C CB -1.471 26.257 27.740 -0.020 0.000 1.974 145 C HN 0.286 nan 8.230 nan 0.000 0.498 146 E N 0.360 120.517 120.200 -0.072 0.000 2.150 146 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 146 E C 2.065 178.743 176.600 0.131 0.000 0.985 146 E CA 0.852 57.297 56.400 0.075 0.000 0.814 146 E CB -0.534 29.236 29.700 0.116 0.000 0.752 146 E HN 0.745 nan 8.360 nan 0.000 0.466 147 Q N -0.481 119.300 119.800 -0.031 0.000 2.083 147 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 147 Q C 1.826 177.724 176.000 -0.170 0.000 0.969 147 Q CA 0.710 56.330 55.803 -0.306 0.000 0.838 147 Q CB -0.019 28.430 28.738 -0.481 0.000 0.900 147 Q HN 0.109 nan 8.270 nan 0.000 0.436 148 F N 0.897 120.786 119.950 -0.101 0.000 2.065 148 F HA -0.215 4.311 4.527 -0.000 0.000 0.298 148 F C 2.401 178.153 175.800 -0.081 0.000 1.112 148 F CA 1.383 59.322 58.000 -0.101 0.000 1.212 148 F CB -0.866 38.113 39.000 -0.035 0.000 0.975 148 F HN 0.086 nan 8.300 nan 0.000 0.476 149 R N 0.252 120.854 120.500 0.169 0.000 2.105 149 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 149 R C 2.491 178.830 176.300 0.064 0.000 1.135 149 R CA 1.703 57.870 56.100 0.111 0.000 0.967 149 R CB -0.561 29.802 30.300 0.106 0.000 0.861 149 R HN 0.426 nan 8.270 nan 0.000 0.442 150 S N 0.442 116.168 115.700 0.044 0.000 2.419 150 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 150 S C 1.758 176.321 174.600 -0.061 0.000 1.016 150 S CA 0.900 59.115 58.200 0.026 0.000 0.974 150 S CB -0.170 63.070 63.200 0.067 0.000 0.786 150 S HN 0.265 nan 8.310 nan 0.000 0.492 151 L N 0.951 122.094 121.223 -0.133 0.000 2.592 151 L HA 0.365 4.704 4.340 -0.000 0.000 0.227 151 L C 1.775 178.639 176.870 -0.010 0.000 1.127 151 L CA 0.298 55.031 54.840 -0.178 0.000 0.884 151 L CB -0.418 41.345 42.059 -0.494 0.000 1.065 151 L HN 0.585 nan 8.230 nan 0.000 0.457 152 G N 0.883 109.698 108.800 0.024 0.000 2.143 152 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.249 152 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.249 152 G C 0.221 175.160 174.900 0.065 0.000 0.981 152 G CA -0.179 44.957 45.100 0.061 0.000 0.665 152 G HN 0.299 nan 8.290 nan 0.000 0.528 153 I N 0.863 121.461 120.570 0.046 0.000 2.395 153 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 153 I C 0.802 176.920 176.117 0.001 0.000 1.023 153 I CA -0.693 60.612 61.300 0.008 0.000 1.350 153 I CB 1.134 39.084 38.000 -0.083 0.000 1.409 153 I HN 0.131 nan 8.210 nan 0.000 0.507 154 E N 5.030 125.216 120.200 -0.023 0.000 2.414 154 E HA 0.162 4.512 4.350 -0.000 0.000 0.263 154 E C -1.135 175.451 176.600 -0.022 0.000 1.000 154 E CA 0.011 56.407 56.400 -0.007 0.000 0.914 154 E CB 0.805 30.497 29.700 -0.012 0.000 0.948 154 E HN 0.293 nan 8.360 nan 0.000 0.444 155 V N 7.515 127.458 119.914 0.050 0.000 2.384 155 V HA 0.368 4.488 4.120 -0.000 0.000 0.287 155 V C -1.796 174.340 176.094 0.070 0.000 1.020 155 V CA -1.567 60.798 62.300 0.109 0.000 0.850 155 V CB 1.194 33.136 31.823 0.199 0.000 0.987 155 V HN 0.804 nan 8.190 nan 0.000 0.436 156 P HA 0.328 nan 4.420 nan 0.000 0.272 156 P C -0.717 176.617 177.300 0.056 0.000 1.230 156 P CA -0.416 62.711 63.100 0.045 0.000 0.788 156 P CB 1.058 32.779 31.700 0.035 0.000 0.949 157 E N 0.142 120.367 120.200 0.042 0.000 2.129 157 E HA 0.323 4.672 4.350 -0.000 0.000 0.268 157 E C -0.770 175.850 176.600 0.034 0.000 0.900 157 E CA -0.875 55.549 56.400 0.040 0.000 0.755 157 E CB 1.584 31.304 29.700 0.034 0.000 1.117 157 E HN 0.110 nan 8.360 nan 0.000 0.410 158 V N 4.416 124.351 119.914 0.036 0.000 2.470 158 V HA 0.126 4.245 4.120 -0.000 0.000 0.276 158 V C 0.312 176.421 176.094 0.024 0.000 1.040 158 V CA -0.195 62.123 62.300 0.030 0.000 1.008 158 V CB 0.450 32.292 31.823 0.031 0.000 0.990 158 V HN 0.583 nan 8.190 nan 0.000 0.477 159 R N 5.195 125.707 120.500 0.020 0.000 2.298 159 R HA 0.430 4.770 4.340 -0.000 0.000 0.310 159 R C -0.087 176.223 176.300 0.015 0.000 1.068 159 R CA -0.328 55.782 56.100 0.017 0.000 0.957 159 R CB 0.759 31.068 30.300 0.015 0.000 1.003 159 R HN 0.544 nan 8.270 nan 0.000 0.454 160 R N 2.568 123.077 120.500 0.014 0.000 2.666 160 R HA 0.134 4.474 4.340 -0.000 0.000 0.275 160 R C -0.828 175.478 176.300 0.010 0.000 1.266 160 R CA -0.523 55.584 56.100 0.012 0.000 1.401 160 R CB 0.458 30.765 30.300 0.012 0.000 1.145 160 R HN 0.525 nan 8.270 nan 0.000 0.581 161 D N 0.259 120.664 120.400 0.009 0.000 2.345 161 D HA 0.174 4.813 4.640 -0.000 0.000 0.247 161 D C 1.468 177.772 176.300 0.006 0.000 1.108 161 D CA 0.857 54.862 54.000 0.008 0.000 0.894 161 D CB 1.562 42.366 40.800 0.007 0.000 1.203 161 D HN 0.645 nan 8.370 nan 0.000 0.430 162 G N 1.269 110.073 108.800 0.005 0.000 2.284 162 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.247 162 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.247 162 G C 0.436 175.338 174.900 0.004 0.000 1.012 162 G CA 0.190 45.292 45.100 0.004 0.000 0.618 162 G HN 0.498 nan 8.290 nan 0.000 0.521 163 L N 3.653 124.879 121.223 0.005 0.000 2.584 163 L HA 0.490 4.830 4.340 -0.000 0.000 0.272 163 L C -0.461 176.412 176.870 0.004 0.000 1.195 163 L CA -0.803 54.040 54.840 0.004 0.000 0.920 163 L CB 0.075 42.138 42.059 0.006 0.000 1.173 163 L HN 0.254 nan 8.230 nan 0.000 0.489 164 P HA 0.000 nan 4.420 nan 0.000 0.216 164 P CA 0.000 63.102 63.100 0.003 0.000 0.800 164 P CB 0.000 31.701 31.700 0.001 0.000 0.726