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 4mbn_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.050 176.094 -0.073 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 1 V CB 0.000 31.841 31.823 0.031 0.000 1.184 2 L N 2.985 124.122 121.223 -0.143 0.000 2.349 2 L HA 0.675 5.016 4.340 0.001 0.000 0.275 2 L C 1.142 177.906 176.870 -0.177 0.000 1.115 2 L CA 1.211 55.835 54.840 -0.360 0.000 0.820 2 L CB 1.307 42.731 42.059 -1.058 0.000 1.135 2 L HN 1.092 nan 8.230 nan 0.000 0.445 3 S N 1.176 116.794 115.700 -0.137 0.000 2.596 3 S HA 0.051 4.522 4.470 0.001 0.000 0.260 3 S C 1.037 175.690 174.600 0.088 0.000 1.336 3 S CA -0.194 58.000 58.200 -0.009 0.000 0.993 3 S CB 0.643 63.834 63.200 -0.015 0.000 0.923 3 S HN 0.655 nan 8.310 nan 0.000 0.567 4 E N 1.462 121.760 120.200 0.163 0.000 2.110 4 E HA 0.009 4.360 4.350 0.001 0.000 0.193 4 E C 2.071 178.771 176.600 0.166 0.000 0.988 4 E CA 1.699 58.237 56.400 0.230 0.000 0.804 4 E CB -1.113 28.674 29.700 0.144 0.000 0.745 4 E HN 0.855 nan 8.360 nan 0.000 0.458 5 G N 0.110 108.958 108.800 0.080 0.000 2.432 5 G HA2 -0.265 3.696 3.960 0.001 0.000 0.219 5 G HA3 -0.265 3.696 3.960 0.001 0.000 0.219 5 G C 1.337 176.250 174.900 0.021 0.000 1.135 5 G CA 0.836 45.962 45.100 0.043 0.000 0.767 5 G HN 0.340 nan 8.290 nan 0.000 0.550 6 E N -0.581 119.598 120.200 -0.035 0.000 2.158 6 E HA -0.060 4.290 4.350 0.001 0.000 0.191 6 E C 2.135 178.682 176.600 -0.088 0.000 0.982 6 E CA 0.306 56.638 56.400 -0.114 0.000 0.823 6 E CB -0.157 29.397 29.700 -0.243 0.000 0.766 6 E HN 0.701 nan 8.360 nan 0.000 0.468 7 W N 1.834 123.144 121.300 0.018 0.000 2.374 7 W HA -0.146 4.518 4.660 0.008 0.000 0.288 7 W C 2.396 178.940 176.519 0.041 0.000 1.218 7 W CA 0.542 57.901 57.345 0.024 0.000 1.245 7 W CB 0.020 29.491 29.460 0.018 0.000 1.126 7 W HN 0.114 nan 8.180 nan 0.000 0.545 8 Q N -0.291 119.662 119.800 0.255 0.000 2.061 8 Q HA -0.248 4.093 4.340 0.001 0.000 0.204 8 Q C 2.199 178.302 176.000 0.173 0.000 0.984 8 Q CA 1.406 57.315 55.803 0.177 0.000 0.846 8 Q CB -0.606 28.191 28.738 0.099 0.000 0.902 8 Q HN 0.225 nan 8.270 nan 0.000 0.421 9 L N -0.304 120.994 121.223 0.125 0.000 2.046 9 L HA -0.171 4.170 4.340 0.001 0.000 0.208 9 L C 2.222 179.215 176.870 0.205 0.000 1.077 9 L CA 1.323 56.236 54.840 0.122 0.000 0.747 9 L CB -0.804 41.284 42.059 0.047 0.000 0.896 9 L HN 0.064 nan 8.230 nan 0.000 0.432 10 V N -0.809 119.224 119.914 0.198 0.000 2.270 10 V HA -0.270 3.851 4.120 0.001 0.000 0.245 10 V C 2.356 178.623 176.094 0.288 0.000 1.043 10 V CA 1.657 64.102 62.300 0.241 0.000 1.014 10 V CB -0.340 31.617 31.823 0.224 0.000 0.645 10 V HN 0.338 nan 8.190 nan 0.000 0.447 11 L N -0.947 120.447 121.223 0.285 0.000 2.240 11 L HA -0.088 4.253 4.340 0.001 0.000 0.211 11 L C 2.478 179.496 176.870 0.246 0.000 1.106 11 L CA 1.223 56.218 54.840 0.259 0.000 0.793 11 L CB -0.657 41.523 42.059 0.201 0.000 0.927 11 L HN 0.450 nan 8.230 nan 0.000 0.446 12 H N -0.509 118.646 119.070 0.142 0.000 2.353 12 H HA -0.145 4.411 4.556 0.001 0.000 0.300 12 H C 2.172 177.542 175.328 0.070 0.000 1.090 12 H CA 1.663 57.769 56.048 0.097 0.000 1.327 12 H CB 0.105 29.920 29.762 0.088 0.000 1.383 12 H HN -0.012 nan 8.280 nan 0.000 0.508 13 V N 0.146 120.158 119.914 0.163 0.000 2.515 13 V HA -0.207 3.913 4.120 0.001 0.000 0.250 13 V C 2.104 178.120 176.094 -0.129 0.000 1.058 13 V CA 1.650 63.950 62.300 -0.001 0.000 1.064 13 V CB -0.486 31.438 31.823 0.167 0.000 0.675 13 V HN 0.674 nan 8.190 nan 0.000 0.461 14 W N 0.138 121.350 121.300 -0.146 0.000 2.402 14 W HA -0.134 4.526 4.660 -0.000 0.000 0.286 14 W C 2.321 178.722 176.519 -0.197 0.000 1.221 14 W CA 1.321 58.559 57.345 -0.177 0.000 1.257 14 W CB -0.127 29.282 29.460 -0.085 0.000 1.120 14 W HN 0.354 nan 8.180 nan 0.000 0.551 15 A N 0.751 123.536 122.820 -0.059 0.000 2.019 15 A HA -0.228 4.093 4.320 0.001 0.000 0.219 15 A C 1.917 179.352 177.584 -0.249 0.000 1.164 15 A CA 1.845 53.803 52.037 -0.133 0.000 0.644 15 A CB -0.551 18.391 19.000 -0.097 0.000 0.805 15 A HN 0.323 nan 8.150 nan 0.000 0.449 16 K N -0.644 119.554 120.400 -0.337 0.000 2.116 16 K HA 0.031 4.352 4.320 0.001 0.000 0.203 16 K C 1.741 178.089 176.600 -0.420 0.000 1.052 16 K CA 1.048 57.143 56.287 -0.321 0.000 0.952 16 K CB -0.232 32.027 32.500 -0.402 0.000 0.729 16 K HN 0.264 nan 8.250 nan 0.000 0.446 17 V N 2.340 121.793 119.914 -0.769 0.000 2.469 17 V HA -0.238 3.883 4.120 0.001 0.000 0.251 17 V C 1.764 177.385 176.094 -0.790 0.000 1.064 17 V CA 1.781 63.370 62.300 -1.185 0.000 1.066 17 V CB -0.462 30.374 31.823 -1.646 0.000 0.667 17 V HN 0.335 nan 8.190 nan 0.000 0.461 18 E N 0.059 119.904 120.200 -0.592 0.000 2.418 18 E HA -0.033 4.318 4.350 0.001 0.000 0.197 18 E C 2.155 178.645 176.600 -0.184 0.000 1.026 18 E CA 0.806 56.999 56.400 -0.345 0.000 0.862 18 E CB -0.146 29.415 29.700 -0.231 0.000 0.799 18 E HN 0.631 nan 8.360 nan 0.000 0.518 19 A N 1.222 123.946 122.820 -0.159 0.000 2.119 19 A HA -0.096 4.225 4.320 0.001 0.000 0.217 19 A C 0.901 178.471 177.584 -0.022 0.000 1.153 19 A CA 0.812 52.809 52.037 -0.067 0.000 0.692 19 A CB 0.354 19.331 19.000 -0.039 0.000 0.799 19 A HN 0.043 nan 8.150 nan 0.000 0.458 20 D N -1.209 119.194 120.400 0.004 0.000 2.823 20 D HA 0.285 4.926 4.640 0.001 0.000 0.255 20 D C 0.736 177.102 176.300 0.111 0.000 1.257 20 D CA -0.190 53.848 54.000 0.063 0.000 0.803 20 D CB 0.394 41.247 40.800 0.089 0.000 1.384 20 D HN -0.107 nan 8.370 nan 0.000 0.541 21 V N 1.278 121.179 119.914 -0.021 0.000 2.343 21 V HA -0.168 3.953 4.120 0.001 0.000 0.247 21 V C 2.615 178.708 176.094 -0.001 0.000 1.051 21 V CA 2.145 64.408 62.300 -0.062 0.000 1.036 21 V CB -0.690 31.081 31.823 -0.087 0.000 0.654 21 V HN 0.520 nan 8.190 nan 0.000 0.451 22 A N 0.651 123.469 122.820 -0.003 0.000 1.933 22 A HA -0.055 4.266 4.320 0.001 0.000 0.218 22 A C 2.401 179.972 177.584 -0.022 0.000 1.175 22 A CA 1.886 53.917 52.037 -0.009 0.000 0.628 22 A CB -1.142 17.853 19.000 -0.008 0.000 0.814 22 A HN 0.528 nan 8.150 nan 0.000 0.444 23 G N -1.206 107.579 108.800 -0.025 0.000 2.404 23 G HA2 -0.195 3.766 3.960 0.001 0.000 0.215 23 G HA3 -0.195 3.766 3.960 0.001 0.000 0.215 23 G C 1.373 176.203 174.900 -0.117 0.000 1.174 23 G CA 1.217 46.266 45.100 -0.085 0.000 0.780 23 G HN 0.682 nan 8.290 nan 0.000 0.537 24 H N 0.100 119.106 119.070 -0.108 0.000 2.353 24 H HA 0.025 4.581 4.556 0.001 0.000 0.300 24 H C 2.822 178.084 175.328 -0.110 0.000 1.090 24 H CA 1.407 57.383 56.048 -0.119 0.000 1.327 24 H CB -0.216 29.439 29.762 -0.178 0.000 1.383 24 H HN 0.367 nan 8.280 nan 0.000 0.508 25 G N -0.308 108.506 108.800 0.024 0.000 2.422 25 G HA2 -0.274 3.687 3.960 0.001 0.000 0.218 25 G HA3 -0.274 3.687 3.960 0.001 0.000 0.218 25 G C 1.577 176.432 174.900 -0.075 0.000 1.140 25 G CA 0.658 45.740 45.100 -0.030 0.000 0.775 25 G HN 0.411 nan 8.290 nan 0.000 0.545 26 Q N -0.067 119.686 119.800 -0.078 0.000 2.096 26 Q HA -0.067 4.274 4.340 0.001 0.000 0.197 26 Q C 1.883 177.807 176.000 -0.127 0.000 0.964 26 Q CA 1.240 56.977 55.803 -0.110 0.000 0.838 26 Q CB 0.026 28.709 28.738 -0.091 0.000 0.906 26 Q HN 0.279 nan 8.270 nan 0.000 0.444 27 D N 0.424 120.758 120.400 -0.109 0.000 2.117 27 D HA -0.144 4.497 4.640 0.001 0.000 0.197 27 D C 1.799 178.036 176.300 -0.105 0.000 0.987 27 D CA 1.069 55.008 54.000 -0.103 0.000 0.829 27 D CB -0.089 40.651 40.800 -0.099 0.000 0.961 27 D HN 0.329 nan 8.370 nan 0.000 0.460 28 I N 0.367 120.884 120.570 -0.089 0.000 2.179 28 I HA -0.232 3.938 4.170 0.001 0.000 0.242 28 I C 2.409 178.409 176.117 -0.194 0.000 1.088 28 I CA 0.713 61.962 61.300 -0.085 0.000 1.357 28 I CB -0.135 37.848 38.000 -0.030 0.000 1.051 28 I HN -0.016 nan 8.210 nan 0.000 0.409 29 L N 0.232 121.290 121.223 -0.275 0.000 2.046 29 L HA -0.229 4.112 4.340 0.001 0.000 0.208 29 L C 2.530 178.973 176.870 -0.712 0.000 1.077 29 L CA 1.468 55.960 54.840 -0.580 0.000 0.747 29 L CB -0.429 41.304 42.059 -0.543 0.000 0.896 29 L HN 0.236 nan 8.230 nan 0.000 0.432 30 I N -0.424 119.931 120.570 -0.358 0.000 2.208 30 I HA -0.312 3.859 4.170 0.001 0.000 0.245 30 I C 2.799 178.815 176.117 -0.168 0.000 1.097 30 I CA 1.046 62.228 61.300 -0.196 0.000 1.363 30 I CB -0.199 37.731 38.000 -0.116 0.000 1.051 30 I HN 0.226 nan 8.210 nan 0.000 0.413 31 R N 1.155 121.545 120.500 -0.182 0.000 2.075 31 R HA -0.175 4.166 4.340 0.001 0.000 0.232 31 R C 2.107 178.328 176.300 -0.133 0.000 1.126 31 R CA 1.474 57.478 56.100 -0.161 0.000 0.963 31 R CB -0.746 29.457 30.300 -0.162 0.000 0.858 31 R HN 0.226 nan 8.270 nan 0.000 0.435 32 L N -0.263 120.855 121.223 -0.175 0.000 2.012 32 L HA -0.078 4.262 4.340 0.001 0.000 0.210 32 L C 1.775 178.647 176.870 0.005 0.000 1.073 32 L CA 1.797 56.583 54.840 -0.090 0.000 0.748 32 L CB -0.704 41.222 42.059 -0.221 0.000 0.891 32 L HN 0.136 nan 8.230 nan 0.000 0.431 33 F N 0.152 120.090 119.950 -0.020 0.000 2.171 33 F HA -0.146 4.382 4.527 0.002 0.000 0.300 33 F C 2.463 178.220 175.800 -0.071 0.000 1.090 33 F CA 1.139 59.114 58.000 -0.041 0.000 1.293 33 F CB -0.975 37.974 39.000 -0.085 0.000 1.013 33 F HN 0.119 nan 8.300 nan 0.000 0.486 34 K N -0.435 120.005 120.400 0.067 0.000 2.076 34 K HA -0.012 4.309 4.320 0.001 0.000 0.204 34 K C 2.169 178.692 176.600 -0.128 0.000 1.051 34 K CA 1.191 57.461 56.287 -0.028 0.000 0.949 34 K CB -0.351 32.115 32.500 -0.056 0.000 0.726 34 K HN 0.107 nan 8.250 nan 0.000 0.443 35 S N 0.074 115.657 115.700 -0.196 0.000 2.428 35 S HA -0.061 4.410 4.470 0.001 0.000 0.230 35 S C 0.428 174.528 174.600 -0.834 0.000 1.014 35 S CA 0.799 58.725 58.200 -0.456 0.000 0.957 35 S CB -0.048 62.892 63.200 -0.433 0.000 0.784 35 S HN 0.311 nan 8.310 nan 0.000 0.499 36 H N -0.575 118.387 119.070 -0.180 0.000 2.538 36 H HA 0.232 4.787 4.556 -0.001 0.000 0.239 36 H C -2.471 172.816 175.328 -0.068 0.000 1.401 36 H CA -1.577 54.333 56.048 -0.229 0.000 1.499 36 H CB 0.942 30.425 29.762 -0.466 0.000 1.624 36 H HN 0.110 nan 8.280 nan 0.000 0.524 37 P HA -0.210 nan 4.420 nan 0.000 0.218 37 P C 1.774 179.116 177.300 0.069 0.000 1.146 37 P CA 1.212 64.340 63.100 0.047 0.000 0.813 37 P CB 0.416 32.121 31.700 0.008 0.000 0.778 38 E N -0.046 120.194 120.200 0.067 0.000 2.204 38 E HA -0.167 4.184 4.350 0.001 0.000 0.195 38 E C 1.419 178.061 176.600 0.069 0.000 0.990 38 E CA 2.007 58.462 56.400 0.093 0.000 0.821 38 E CB -1.590 28.203 29.700 0.155 0.000 0.750 38 E HN 0.324 nan 8.360 nan 0.000 0.477 39 T N -0.512 114.038 114.554 -0.006 0.000 2.951 39 T HA -0.075 4.275 4.350 0.001 0.000 0.268 39 T C 1.971 176.918 174.700 0.411 0.000 1.073 39 T CA 0.861 63.005 62.100 0.075 0.000 1.134 39 T CB -0.312 68.620 68.868 0.108 0.000 0.884 39 T HN 0.143 nan 8.240 nan 0.000 0.479 40 L N 1.257 122.639 121.223 0.265 0.000 2.141 40 L HA 0.106 4.447 4.340 0.001 0.000 0.209 40 L C 2.374 179.308 176.870 0.107 0.000 1.094 40 L CA 1.657 56.464 54.840 -0.055 0.000 0.763 40 L CB -0.648 41.165 42.059 -0.410 0.000 0.908 40 L HN 0.140 nan 8.230 nan 0.000 0.437 41 E N -0.196 120.075 120.200 0.118 0.000 2.338 41 E HA -0.158 4.193 4.350 0.001 0.000 0.197 41 E C 1.711 178.393 176.600 0.136 0.000 1.007 41 E CA 0.398 56.866 56.400 0.113 0.000 0.849 41 E CB -0.029 29.733 29.700 0.103 0.000 0.774 41 E HN 0.481 nan 8.360 nan 0.000 0.506 42 K N 0.025 120.533 120.400 0.180 0.000 2.365 42 K HA -0.013 4.307 4.320 0.001 0.000 0.199 42 K C 0.327 176.893 176.600 -0.058 0.000 1.045 42 K CA 0.357 56.683 56.287 0.064 0.000 0.962 42 K CB -0.130 32.406 32.500 0.060 0.000 0.759 42 K HN 0.056 nan 8.250 nan 0.000 0.469 43 F N 1.423 121.404 119.950 0.052 0.000 2.308 43 F HA 0.148 4.675 4.527 0.000 0.000 0.370 43 F C 1.218 176.966 175.800 -0.087 0.000 1.100 43 F CA -0.624 57.363 58.000 -0.023 0.000 1.108 43 F CB 1.064 40.119 39.000 0.093 0.000 1.293 43 F HN -0.137 nan 8.300 nan 0.000 0.478 44 D N 2.046 122.472 120.400 0.043 0.000 2.178 44 D HA -0.160 4.481 4.640 0.001 0.000 0.201 44 D C 2.206 178.485 176.300 -0.036 0.000 0.980 44 D CA 1.110 55.113 54.000 0.004 0.000 0.842 44 D CB 0.115 40.900 40.800 -0.025 0.000 0.948 44 D HN 0.566 nan 8.370 nan 0.000 0.472 45 R N -0.446 119.949 120.500 -0.175 0.000 2.280 45 R HA -0.037 4.304 4.340 0.001 0.000 0.207 45 R C 0.930 177.036 176.300 -0.323 0.000 1.043 45 R CA 0.787 56.678 56.100 -0.347 0.000 1.006 45 R CB -0.225 29.744 30.300 -0.551 0.000 0.885 45 R HN 0.105 nan 8.270 nan 0.000 0.467 46 F N 0.530 120.524 119.950 0.073 0.000 2.746 46 F HA 0.392 4.920 4.527 0.001 0.000 0.320 46 F C 1.463 177.135 175.800 -0.214 0.000 1.097 46 F CA -0.929 56.991 58.000 -0.132 0.000 1.195 46 F CB 0.405 39.186 39.000 -0.365 0.000 1.056 46 F HN -0.170 nan 8.300 nan 0.000 0.562 47 K N 0.456 120.924 120.400 0.112 0.000 2.442 47 K HA -0.143 4.178 4.320 0.001 0.000 0.198 47 K C 1.924 178.552 176.600 0.047 0.000 1.044 47 K CA 1.092 57.405 56.287 0.043 0.000 0.948 47 K CB -0.179 32.364 32.500 0.072 0.000 0.762 47 K HN 0.438 nan 8.250 nan 0.000 0.472 48 H N -0.696 118.372 119.070 -0.004 0.000 2.544 48 H HA 0.065 4.622 4.556 0.002 0.000 0.269 48 H C 0.306 175.630 175.328 -0.007 0.000 0.970 48 H CA -0.071 55.976 56.048 -0.002 0.000 1.219 48 H CB -0.342 29.424 29.762 0.007 0.000 1.421 48 H HN -0.002 nan 8.280 nan 0.000 0.555 49 L N 2.479 123.457 121.223 -0.410 0.000 2.361 49 L HA 0.091 4.432 4.340 0.001 0.000 0.278 49 L C 0.980 177.755 176.870 -0.158 0.000 1.113 49 L CA -0.247 54.409 54.840 -0.307 0.000 0.849 49 L CB 1.063 42.917 42.059 -0.342 0.000 1.155 49 L HN 0.017 nan 8.230 nan 0.000 0.452 50 K N 0.749 121.094 120.400 -0.091 0.000 2.350 50 K HA 0.157 4.478 4.320 0.001 0.000 0.196 50 K C 0.782 177.353 176.600 -0.049 0.000 1.084 50 K CA 0.452 56.705 56.287 -0.057 0.000 0.967 50 K CB 0.384 32.867 32.500 -0.029 0.000 0.950 50 K HN 0.704 nan 8.250 nan 0.000 0.512 51 T N -1.836 112.689 114.554 -0.047 0.000 2.950 51 T HA 0.279 4.630 4.350 0.001 0.000 0.288 51 T C 1.081 175.758 174.700 -0.039 0.000 1.035 51 T CA -0.739 61.340 62.100 -0.037 0.000 1.028 51 T CB 2.632 71.484 68.868 -0.028 0.000 1.109 51 T HN 0.087 nan 8.240 nan 0.000 0.514 52 E N 0.387 120.567 120.200 -0.033 0.000 2.110 52 E HA -0.109 4.242 4.350 0.001 0.000 0.193 52 E C 2.228 178.806 176.600 -0.037 0.000 0.988 52 E CA 1.162 57.542 56.400 -0.034 0.000 0.804 52 E CB -0.498 29.182 29.700 -0.034 0.000 0.745 52 E HN 0.782 nan 8.360 nan 0.000 0.458 53 A N 1.180 123.981 122.820 -0.032 0.000 1.902 53 A HA -0.242 4.078 4.320 0.001 0.000 0.217 53 A C 1.913 179.479 177.584 -0.030 0.000 1.181 53 A CA 1.763 53.783 52.037 -0.029 0.000 0.623 53 A CB -0.538 18.449 19.000 -0.022 0.000 0.818 53 A HN 0.334 nan 8.150 nan 0.000 0.443 54 E N -0.792 119.388 120.200 -0.033 0.000 2.110 54 E HA -0.178 4.172 4.350 0.001 0.000 0.193 54 E C 2.065 178.633 176.600 -0.054 0.000 0.988 54 E CA 1.411 57.789 56.400 -0.036 0.000 0.804 54 E CB -0.263 29.410 29.700 -0.045 0.000 0.745 54 E HN 0.668 nan 8.360 nan 0.000 0.458 55 M N 0.564 120.125 119.600 -0.066 0.000 2.086 55 M HA -0.155 4.326 4.480 0.001 0.000 0.261 55 M C 2.063 178.320 176.300 -0.072 0.000 1.067 55 M CA 1.267 56.517 55.300 -0.082 0.000 1.116 55 M CB -0.006 32.561 32.600 -0.055 0.000 1.348 55 M HN -0.098 nan 8.290 nan 0.000 0.407 56 K N 0.139 120.505 120.400 -0.056 0.000 2.147 56 K HA -0.079 4.241 4.320 0.001 0.000 0.205 56 K C 1.930 178.508 176.600 -0.038 0.000 1.049 56 K CA 1.511 57.767 56.287 -0.051 0.000 0.936 56 K CB -0.357 32.117 32.500 -0.045 0.000 0.722 56 K HN 0.339 nan 8.250 nan 0.000 0.446 57 A N 1.174 123.978 122.820 -0.027 0.000 2.067 57 A HA -0.042 4.279 4.320 0.001 0.000 0.217 57 A C 1.370 178.957 177.584 0.004 0.000 1.156 57 A CA 0.392 52.423 52.037 -0.010 0.000 0.683 57 A CB -0.054 18.945 19.000 -0.002 0.000 0.808 57 A HN 0.197 nan 8.150 nan 0.000 0.455 58 S N 0.163 115.863 115.700 0.000 0.000 2.455 58 S HA 0.153 4.624 4.470 0.001 0.000 0.278 58 S C 0.966 175.589 174.600 0.038 0.000 1.216 58 S CA -0.418 57.803 58.200 0.036 0.000 1.055 58 S CB 0.385 63.611 63.200 0.044 0.000 0.939 58 S HN 0.373 nan 8.310 nan 0.000 0.494 59 E N 3.646 123.883 120.200 0.061 0.000 2.106 59 E HA -0.114 4.236 4.350 0.001 0.000 0.192 59 E C 1.353 178.015 176.600 0.103 0.000 0.984 59 E CA 1.180 57.617 56.400 0.063 0.000 0.806 59 E CB -0.214 29.524 29.700 0.062 0.000 0.750 59 E HN 0.888 nan 8.360 nan 0.000 0.458 60 D N 0.166 120.662 120.400 0.160 0.000 2.144 60 D HA -0.119 4.522 4.640 0.001 0.000 0.200 60 D C 2.161 178.674 176.300 0.355 0.000 0.978 60 D CA 0.543 54.697 54.000 0.257 0.000 0.833 60 D CB -0.094 40.881 40.800 0.292 0.000 0.961 60 D HN 0.149 nan 8.370 nan 0.000 0.470 61 L N 0.178 121.521 121.223 0.200 0.000 2.046 61 L HA -0.145 4.195 4.340 0.001 0.000 0.208 61 L C 2.278 179.109 176.870 -0.065 0.000 1.077 61 L CA 1.466 56.174 54.840 -0.220 0.000 0.747 61 L CB -0.281 41.482 42.059 -0.493 0.000 0.896 61 L HN -0.055 nan 8.230 nan 0.000 0.432 62 K N 0.026 120.418 120.400 -0.013 0.000 2.063 62 K HA -0.270 4.051 4.320 0.001 0.000 0.208 62 K C 2.262 178.893 176.600 0.051 0.000 1.048 62 K CA 1.716 58.004 56.287 0.001 0.000 0.928 62 K CB -0.087 32.415 32.500 0.005 0.000 0.713 62 K HN 0.210 nan 8.250 nan 0.000 0.442 63 K N -0.653 119.812 120.400 0.108 0.000 2.063 63 K HA -0.234 4.087 4.320 0.001 0.000 0.208 63 K C 2.179 178.886 176.600 0.177 0.000 1.048 63 K CA 1.939 58.306 56.287 0.134 0.000 0.928 63 K CB -0.196 32.403 32.500 0.165 0.000 0.713 63 K HN 0.291 nan 8.250 nan 0.000 0.442 64 H N -0.634 118.533 119.070 0.163 0.000 2.428 64 H HA 0.021 4.577 4.556 0.001 0.000 0.296 64 H C 1.747 177.148 175.328 0.122 0.000 1.062 64 H CA 1.680 57.851 56.048 0.204 0.000 1.350 64 H CB -0.291 29.706 29.762 0.392 0.000 1.403 64 H HN 0.311 nan 8.280 nan 0.000 0.533 65 G N -0.259 108.533 108.800 -0.013 0.000 2.422 65 G HA2 -0.202 3.758 3.960 0.001 0.000 0.218 65 G HA3 -0.202 3.758 3.960 0.001 0.000 0.218 65 G C 1.759 176.620 174.900 -0.065 0.000 1.146 65 G CA 1.044 46.093 45.100 -0.085 0.000 0.769 65 G HN 0.369 nan 8.290 nan 0.000 0.547 66 V N 0.830 120.729 119.914 -0.024 0.000 2.343 66 V HA -0.180 3.941 4.120 0.001 0.000 0.247 66 V C 3.100 179.189 176.094 -0.009 0.000 1.051 66 V CA 2.277 64.572 62.300 -0.007 0.000 1.036 66 V CB -0.938 30.895 31.823 0.016 0.000 0.654 66 V HN 0.358 nan 8.190 nan 0.000 0.451 67 T N 0.094 114.631 114.554 -0.029 0.000 2.684 67 T HA -0.174 4.177 4.350 0.001 0.000 0.267 67 T C 1.935 176.608 174.700 -0.044 0.000 1.036 67 T CA 1.802 63.890 62.100 -0.021 0.000 1.148 67 T CB -0.197 68.668 68.868 -0.004 0.000 0.863 67 T HN 0.289 nan 8.240 nan 0.000 0.436 68 V N 1.382 121.212 119.914 -0.140 0.000 2.307 68 V HA -0.055 4.066 4.120 0.001 0.000 0.245 68 V C 2.451 178.551 176.094 0.009 0.000 1.045 68 V CA 1.376 63.631 62.300 -0.074 0.000 1.024 68 V CB -0.583 31.170 31.823 -0.117 0.000 0.651 68 V HN 0.449 nan 8.190 nan 0.000 0.449 69 L N -0.428 120.820 121.223 0.040 0.000 2.201 69 L HA -0.118 4.223 4.340 0.001 0.000 0.212 69 L C 2.532 179.538 176.870 0.228 0.000 1.105 69 L CA 1.493 56.437 54.840 0.174 0.000 0.775 69 L CB -0.939 41.179 42.059 0.100 0.000 0.913 69 L HN 0.357 nan 8.230 nan 0.000 0.440 70 T N 0.008 114.630 114.554 0.113 0.000 2.857 70 T HA -0.070 4.281 4.350 0.001 0.000 0.266 70 T C 2.033 176.778 174.700 0.076 0.000 1.048 70 T CA 1.234 63.398 62.100 0.107 0.000 1.139 70 T CB -0.022 68.885 68.868 0.064 0.000 0.874 70 T HN 0.427 nan 8.240 nan 0.000 0.455 71 A N 1.037 123.885 122.820 0.046 0.000 1.929 71 A HA 0.078 4.399 4.320 0.001 0.000 0.216 71 A C 2.171 179.724 177.584 -0.051 0.000 1.176 71 A CA 0.941 52.989 52.037 0.017 0.000 0.628 71 A CB -0.669 18.352 19.000 0.035 0.000 0.816 71 A HN 0.390 nan 8.150 nan 0.000 0.444 72 L N 0.067 121.233 121.223 -0.094 0.000 2.093 72 L HA 0.026 4.367 4.340 0.001 0.000 0.208 72 L C 2.362 178.996 176.870 -0.393 0.000 1.085 72 L CA 1.996 56.661 54.840 -0.291 0.000 0.755 72 L CB -0.873 41.008 42.059 -0.297 0.000 0.904 72 L HN 0.308 nan 8.230 nan 0.000 0.435 73 G N -1.246 107.453 108.800 -0.168 0.000 2.402 73 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 73 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 73 G C 1.616 176.415 174.900 -0.168 0.000 1.162 73 G CA 0.650 45.623 45.100 -0.212 0.000 0.777 73 G HN 0.573 nan 8.290 nan 0.000 0.539 74 A N 0.653 123.431 122.820 -0.069 0.000 1.933 74 A HA 0.038 4.359 4.320 0.001 0.000 0.218 74 A C 2.376 179.917 177.584 -0.072 0.000 1.175 74 A CA 1.254 53.264 52.037 -0.046 0.000 0.628 74 A CB -0.300 18.694 19.000 -0.010 0.000 0.814 74 A HN 0.403 nan 8.150 nan 0.000 0.444 75 I N -0.602 119.903 120.570 -0.109 0.000 2.233 75 I HA -0.195 3.976 4.170 0.001 0.000 0.243 75 I C 2.280 178.343 176.117 -0.089 0.000 1.093 75 I CA 0.928 62.187 61.300 -0.067 0.000 1.380 75 I CB -0.312 37.620 38.000 -0.113 0.000 1.067 75 I HN 0.259 nan 8.210 nan 0.000 0.413 76 L N 0.566 121.646 121.223 -0.237 0.000 2.141 76 L HA -0.171 4.170 4.340 0.001 0.000 0.209 76 L C 2.030 178.744 176.870 -0.261 0.000 1.094 76 L CA 1.328 56.030 54.840 -0.230 0.000 0.763 76 L CB -0.498 41.285 42.059 -0.459 0.000 0.908 76 L HN 0.196 nan 8.230 nan 0.000 0.437 77 K N -0.211 120.054 120.400 -0.225 0.000 2.525 77 K HA -0.034 4.287 4.320 0.001 0.000 0.192 77 K C 1.348 177.822 176.600 -0.211 0.000 1.029 77 K CA 0.260 56.436 56.287 -0.185 0.000 1.029 77 K CB 0.207 32.648 32.500 -0.098 0.000 0.814 77 K HN 0.102 nan 8.250 nan 0.000 0.503 78 K N 0.669 120.935 120.400 -0.223 0.000 2.358 78 K HA 0.070 4.391 4.320 0.001 0.000 0.197 78 K C -0.303 176.103 176.600 -0.324 0.000 1.025 78 K CA 0.124 56.304 56.287 -0.179 0.000 1.104 78 K CB 0.489 32.959 32.500 -0.050 0.000 0.855 78 K HN 0.015 nan 8.250 nan 0.000 0.531 79 K N 0.526 120.504 120.400 -0.703 0.000 3.490 79 K HA -0.262 4.058 4.320 0.001 0.000 0.273 79 K C 0.686 176.818 176.600 -0.780 0.000 0.916 79 K CA 0.346 55.711 56.287 -1.537 0.000 0.718 79 K CB -1.860 29.824 32.500 -1.360 0.000 1.477 79 K HN 0.523 nan 8.250 nan 0.000 0.452 80 G N -0.225 108.305 108.800 -0.449 0.000 2.284 80 G HA2 -0.342 3.618 3.960 0.001 0.000 0.247 80 G HA3 -0.342 3.618 3.960 0.001 0.000 0.247 80 G C -0.066 174.349 174.900 -0.809 0.000 1.012 80 G CA 0.475 45.303 45.100 -0.452 0.000 0.618 80 G HN 0.630 nan 8.290 nan 0.000 0.521 81 H N 1.136 119.976 119.070 -0.384 0.000 2.640 81 H HA 0.460 5.017 4.556 0.002 0.000 0.220 81 H C 1.313 176.549 175.328 -0.153 0.000 1.852 81 H CA 0.396 56.289 56.048 -0.257 0.000 1.275 81 H CB -0.489 29.175 29.762 -0.163 0.000 1.675 81 H HN 0.779 nan 8.280 nan 0.000 0.523 82 H N -0.070 119.012 119.070 0.021 0.000 2.581 82 H HA 0.064 4.621 4.556 0.000 0.000 0.275 82 H C 0.928 176.274 175.328 0.029 0.000 1.126 82 H CA -0.101 55.959 56.048 0.020 0.000 1.097 82 H CB 0.614 30.387 29.762 0.019 0.000 1.626 82 H HN 0.453 nan 8.280 nan 0.000 0.565 83 E N 1.906 122.234 120.200 0.213 0.000 2.136 83 E HA -0.252 4.099 4.350 0.001 0.000 0.202 83 E C 1.838 178.504 176.600 0.110 0.000 1.019 83 E CA 1.634 58.127 56.400 0.156 0.000 0.819 83 E CB -0.435 29.318 29.700 0.089 0.000 0.739 83 E HN 0.539 nan 8.360 nan 0.000 0.458 84 A N 0.808 123.684 122.820 0.093 0.000 2.021 84 A HA -0.054 4.267 4.320 0.001 0.000 0.216 84 A C 1.825 179.449 177.584 0.066 0.000 1.163 84 A CA 1.093 53.170 52.037 0.067 0.000 0.676 84 A CB -0.071 18.959 19.000 0.051 0.000 0.818 84 A HN 0.158 nan 8.150 nan 0.000 0.453 85 E N -0.516 119.731 120.200 0.078 0.000 2.170 85 E HA 0.053 4.404 4.350 0.001 0.000 0.191 85 E C 1.790 178.426 176.600 0.059 0.000 0.981 85 E CA 0.520 56.959 56.400 0.065 0.000 0.830 85 E CB -0.250 29.488 29.700 0.063 0.000 0.775 85 E HN 0.556 nan 8.360 nan 0.000 0.470 86 L N 0.536 121.791 121.223 0.054 0.000 2.131 86 L HA -0.001 4.339 4.340 0.001 0.000 0.206 86 L C 2.150 179.034 176.870 0.024 0.000 1.087 86 L CA 1.180 56.026 54.840 0.011 0.000 0.767 86 L CB 0.007 42.024 42.059 -0.070 0.000 0.917 86 L HN -0.029 nan 8.230 nan 0.000 0.441 87 K N -0.011 120.416 120.400 0.044 0.000 2.044 87 K HA -0.177 4.144 4.320 0.001 0.000 0.210 87 K C -0.552 176.079 176.600 0.051 0.000 1.049 87 K CA 1.972 58.286 56.287 0.045 0.000 0.927 87 K CB -0.960 31.568 32.500 0.047 0.000 0.713 87 K HN 0.320 nan 8.250 nan 0.000 0.443 88 P HA -0.112 nan 4.420 nan 0.000 0.218 88 P C 1.494 178.859 177.300 0.109 0.000 1.152 88 P CA 0.787 63.929 63.100 0.070 0.000 0.826 88 P CB 0.021 31.764 31.700 0.071 0.000 0.790 89 L N -0.532 120.761 121.223 0.118 0.000 2.017 89 L HA -0.185 4.156 4.340 0.001 0.000 0.208 89 L C 2.171 179.152 176.870 0.185 0.000 1.073 89 L CA 1.981 56.919 54.840 0.163 0.000 0.745 89 L CB -0.845 41.255 42.059 0.069 0.000 0.894 89 L HN -0.055 nan 8.230 nan 0.000 0.432 90 A N -0.656 122.226 122.820 0.104 0.000 1.908 90 A HA -0.291 4.030 4.320 0.001 0.000 0.218 90 A C 2.093 179.749 177.584 0.121 0.000 1.181 90 A CA 1.892 54.035 52.037 0.178 0.000 0.627 90 A CB -0.590 18.494 19.000 0.139 0.000 0.818 90 A HN 0.632 nan 8.150 nan 0.000 0.445 91 Q N -0.002 119.831 119.800 0.054 0.000 2.050 91 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 91 Q C 2.547 178.488 176.000 -0.097 0.000 0.980 91 Q CA 2.169 57.948 55.803 -0.039 0.000 0.840 91 Q CB -0.225 28.503 28.738 -0.017 0.000 0.898 91 Q HN 0.881 nan 8.270 nan 0.000 0.424 92 S N -0.381 115.321 115.700 0.003 0.000 2.368 92 S HA -0.174 4.297 4.470 0.001 0.000 0.224 92 S C 1.539 175.981 174.600 -0.263 0.000 1.029 92 S CA 1.304 59.424 58.200 -0.135 0.000 0.988 92 S CB -0.484 62.731 63.200 0.026 0.000 0.838 92 S HN 0.418 nan 8.310 nan 0.000 0.462 93 H N 1.860 120.914 119.070 -0.027 0.000 2.462 93 H HA 0.429 4.986 4.556 0.002 0.000 0.292 93 H C 2.328 177.518 175.328 -0.230 0.000 1.049 93 H CA 0.851 56.934 56.048 0.058 0.000 1.334 93 H CB -0.538 29.355 29.762 0.220 0.000 1.404 93 H HN 0.573 nan 8.280 nan 0.000 0.544 94 A N 0.119 122.692 122.820 -0.411 0.000 1.823 94 A HA -0.156 4.165 4.320 0.001 0.000 0.214 94 A C 2.498 179.417 177.584 -1.108 0.000 1.225 94 A CA 2.194 53.580 52.037 -1.086 0.000 0.604 94 A CB -1.078 17.219 19.000 -1.172 0.000 0.878 94 A HN 0.528 nan 8.150 nan 0.000 0.450 95 T N -3.174 110.899 114.554 -0.802 0.000 2.978 95 T HA 0.076 4.427 4.350 0.001 0.000 0.262 95 T C 1.800 176.277 174.700 -0.373 0.000 1.063 95 T CA 1.615 63.373 62.100 -0.570 0.000 1.140 95 T CB 0.022 68.707 68.868 -0.305 0.000 0.886 95 T HN 0.365 nan 8.240 nan 0.000 0.470 96 K N -0.549 119.585 120.400 -0.442 0.000 2.225 96 K HA 0.194 4.515 4.320 0.001 0.000 0.204 96 K C 2.381 178.706 176.600 -0.458 0.000 1.047 96 K CA 0.327 56.338 56.287 -0.461 0.000 0.970 96 K CB 0.198 32.318 32.500 -0.633 0.000 0.939 96 K HN 0.294 nan 8.250 nan 0.000 0.472 97 H N 0.660 119.578 119.070 -0.253 0.000 2.512 97 H HA 0.110 4.667 4.556 0.001 0.000 0.279 97 H C 0.103 175.318 175.328 -0.187 0.000 0.999 97 H CA 0.664 56.562 56.048 -0.250 0.000 1.283 97 H CB 0.324 29.858 29.762 -0.381 0.000 1.421 97 H HN 0.092 nan 8.280 nan 0.000 0.554 98 K N 0.888 121.196 120.400 -0.152 0.000 3.372 98 K HA -0.134 4.187 4.320 0.001 0.000 0.272 98 K C -1.090 175.475 176.600 -0.058 0.000 1.037 98 K CA -0.029 56.179 56.287 -0.131 0.000 0.777 98 K CB -1.151 31.311 32.500 -0.062 0.000 1.347 98 K HN 0.117 nan 8.250 nan 0.000 0.460 99 I N 2.809 123.377 120.570 -0.003 0.000 2.307 99 I HA 0.245 4.416 4.170 0.001 0.000 0.289 99 I C -1.882 174.254 176.117 0.031 0.000 1.021 99 I CA -2.676 58.659 61.300 0.059 0.000 1.224 99 I CB 0.462 38.621 38.000 0.264 0.000 1.376 99 I HN 0.069 nan 8.210 nan 0.000 0.470 100 P HA 0.091 nan 4.420 nan 0.000 0.264 100 P C 1.432 178.649 177.300 -0.139 0.000 1.183 100 P CA -0.162 62.805 63.100 -0.223 0.000 0.763 100 P CB 1.067 32.458 31.700 -0.515 0.000 0.807 101 I N 1.808 122.336 120.570 -0.071 0.000 2.315 101 I HA -0.272 3.899 4.170 0.001 0.000 0.251 101 I C 2.051 178.041 176.117 -0.212 0.000 1.125 101 I CA 1.800 62.972 61.300 -0.212 0.000 1.392 101 I CB -0.750 37.099 38.000 -0.252 0.000 1.065 101 I HN 0.452 nan 8.210 nan 0.000 0.424 102 K N 0.840 121.096 120.400 -0.241 0.000 2.152 102 K HA -0.193 4.128 4.320 0.001 0.000 0.206 102 K C 2.054 178.258 176.600 -0.661 0.000 1.048 102 K CA 1.636 57.684 56.287 -0.398 0.000 0.933 102 K CB -0.496 31.803 32.500 -0.335 0.000 0.721 102 K HN 0.408 nan 8.250 nan 0.000 0.447 103 Y N -0.315 119.666 120.300 -0.531 0.000 2.373 103 Y HA -0.083 4.467 4.550 -0.001 0.000 0.293 103 Y C 1.732 177.541 175.900 -0.152 0.000 1.129 103 Y CA 0.241 58.132 58.100 -0.349 0.000 1.226 103 Y CB 0.111 38.579 38.460 0.013 0.000 1.000 103 Y HN -0.042 nan 8.280 nan 0.000 0.549 104 L N 0.092 121.330 121.223 0.025 0.000 2.201 104 L HA -0.185 4.156 4.340 0.001 0.000 0.212 104 L C 2.370 179.259 176.870 0.032 0.000 1.105 104 L CA 1.140 56.012 54.840 0.054 0.000 0.775 104 L CB -0.360 41.685 42.059 -0.024 0.000 0.913 104 L HN 0.298 nan 8.230 nan 0.000 0.440 105 E N 0.748 120.892 120.200 -0.093 0.000 2.107 105 E HA -0.186 4.164 4.350 0.001 0.000 0.191 105 E C 2.218 178.863 176.600 0.075 0.000 0.982 105 E CA 1.050 57.421 56.400 -0.049 0.000 0.809 105 E CB -0.090 29.527 29.700 -0.138 0.000 0.756 105 E HN 0.492 nan 8.360 nan 0.000 0.459 106 F N 0.653 120.578 119.950 -0.042 0.000 2.102 106 F HA -0.144 4.382 4.527 -0.003 0.000 0.298 106 F C 2.572 178.354 175.800 -0.030 0.000 1.105 106 F CA 0.333 58.230 58.000 -0.172 0.000 1.239 106 F CB -0.133 38.588 39.000 -0.464 0.000 0.991 106 F HN 0.085 nan 8.300 nan 0.000 0.474 107 I N -0.352 120.348 120.570 0.217 0.000 2.454 107 I HA -0.286 3.885 4.170 0.001 0.000 0.254 107 I C 2.250 178.449 176.117 0.138 0.000 1.156 107 I CA 1.038 62.433 61.300 0.158 0.000 1.433 107 I CB -0.113 37.984 38.000 0.161 0.000 1.082 107 I HN 0.050 nan 8.210 nan 0.000 0.432 108 S N 0.535 116.322 115.700 0.145 0.000 2.383 108 S HA -0.152 4.319 4.470 0.001 0.000 0.227 108 S C 1.786 176.474 174.600 0.148 0.000 1.026 108 S CA 1.074 59.355 58.200 0.134 0.000 0.981 108 S CB -0.189 63.090 63.200 0.132 0.000 0.818 108 S HN 0.476 nan 8.310 nan 0.000 0.472 109 E N 1.599 121.898 120.200 0.165 0.000 2.106 109 E HA -0.026 4.325 4.350 0.001 0.000 0.192 109 E C 2.347 179.057 176.600 0.182 0.000 0.984 109 E CA 1.001 57.508 56.400 0.179 0.000 0.806 109 E CB -0.475 29.344 29.700 0.199 0.000 0.750 109 E HN 0.491 nan 8.360 nan 0.000 0.458 110 A N 1.467 124.378 122.820 0.152 0.000 1.902 110 A HA -0.154 4.167 4.320 0.001 0.000 0.217 110 A C 2.329 179.994 177.584 0.135 0.000 1.181 110 A CA 1.109 53.213 52.037 0.112 0.000 0.623 110 A CB -0.682 18.351 19.000 0.055 0.000 0.818 110 A HN 0.168 nan 8.150 nan 0.000 0.443 111 I N -0.577 120.070 120.570 0.127 0.000 2.208 111 I HA -0.272 3.899 4.170 0.001 0.000 0.245 111 I C 2.304 178.498 176.117 0.130 0.000 1.097 111 I CA 1.432 62.806 61.300 0.124 0.000 1.363 111 I CB -0.341 37.736 38.000 0.128 0.000 1.051 111 I HN 0.302 nan 8.210 nan 0.000 0.413 112 I N -0.175 120.504 120.570 0.182 0.000 2.286 112 I HA -0.302 3.869 4.170 0.001 0.000 0.245 112 I C 2.629 178.894 176.117 0.245 0.000 1.104 112 I CA 1.324 62.770 61.300 0.243 0.000 1.397 112 I CB -0.456 37.717 38.000 0.287 0.000 1.072 112 I HN 0.241 nan 8.210 nan 0.000 0.417 113 H N 0.530 119.686 119.070 0.143 0.000 2.290 113 H HA -0.180 4.375 4.556 -0.000 0.000 0.298 113 H C 2.189 177.589 175.328 0.121 0.000 1.087 113 H CA 2.335 58.465 56.048 0.136 0.000 1.291 113 H CB -0.035 29.780 29.762 0.089 0.000 1.369 113 H HN 0.035 nan 8.280 nan 0.000 0.492 114 V N 0.674 120.745 119.914 0.262 0.000 2.490 114 V HA -0.231 3.890 4.120 0.001 0.000 0.250 114 V C 2.554 178.673 176.094 0.041 0.000 1.061 114 V CA 1.684 64.071 62.300 0.146 0.000 1.064 114 V CB -0.506 31.384 31.823 0.111 0.000 0.670 114 V HN 0.444 nan 8.190 nan 0.000 0.461 115 L N -0.645 120.549 121.223 -0.048 0.000 2.291 115 L HA -0.137 4.203 4.340 0.001 0.000 0.214 115 L C 2.481 179.207 176.870 -0.240 0.000 1.120 115 L CA 1.429 56.104 54.840 -0.275 0.000 0.799 115 L CB -0.648 40.860 42.059 -0.918 0.000 0.925 115 L HN 0.460 nan 8.230 nan 0.000 0.446 116 H N -0.467 118.531 119.070 -0.120 0.000 2.403 116 H HA -0.060 4.500 4.556 0.006 0.000 0.298 116 H C 2.398 177.726 175.328 0.001 0.000 1.059 116 H CA 1.504 57.627 56.048 0.124 0.000 1.363 116 H CB 0.250 30.105 29.762 0.154 0.000 1.410 116 H HN 0.058 nan 8.280 nan 0.000 0.528 117 S N 0.056 115.696 115.700 -0.100 0.000 2.370 117 S HA -0.103 4.367 4.470 0.001 0.000 0.226 117 S C 1.922 176.395 174.600 -0.212 0.000 1.033 117 S CA 1.478 59.576 58.200 -0.169 0.000 1.011 117 S CB -0.050 63.096 63.200 -0.091 0.000 0.852 117 S HN 0.480 nan 8.310 nan 0.000 0.457 118 R N -0.305 120.063 120.500 -0.220 0.000 2.290 118 R HA 0.170 4.511 4.340 0.001 0.000 0.197 118 R C -0.027 175.829 176.300 -0.740 0.000 0.913 118 R CA 0.462 56.281 56.100 -0.468 0.000 1.040 118 R CB 0.291 30.276 30.300 -0.525 0.000 0.992 118 R HN 0.420 nan 8.270 nan 0.000 0.500 119 H N -0.184 118.837 119.070 -0.081 0.000 2.712 119 H HA 0.146 4.702 4.556 0.001 0.000 0.226 119 H C -2.074 173.272 175.328 0.029 0.000 1.422 119 H CA -1.555 54.479 56.048 -0.023 0.000 1.270 119 H CB 1.213 30.968 29.762 -0.012 0.000 1.891 119 H HN 0.005 nan 8.280 nan 0.000 0.518 120 P HA -0.163 nan 4.420 nan 0.000 0.213 120 P C 1.736 179.090 177.300 0.089 0.000 1.176 120 P CA 1.698 64.780 63.100 -0.030 0.000 0.919 120 P CB -0.098 31.526 31.700 -0.125 0.000 0.791 121 G N -1.278 107.566 108.800 0.074 0.000 2.848 121 G HA2 -0.106 3.855 3.960 0.001 0.000 0.208 121 G HA3 -0.106 3.855 3.960 0.001 0.000 0.208 121 G C 0.895 175.864 174.900 0.116 0.000 1.152 121 G CA 0.361 45.506 45.100 0.075 0.000 0.789 121 G HN 0.226 nan 8.290 nan 0.000 0.531 122 D N -1.238 119.266 120.400 0.173 0.000 2.498 122 D HA 0.108 4.749 4.640 0.001 0.000 0.223 122 D C -0.364 176.129 176.300 0.322 0.000 1.125 122 D CA -0.285 53.853 54.000 0.230 0.000 0.835 122 D CB 0.607 41.548 40.800 0.235 0.000 1.086 122 D HN 0.217 nan 8.370 nan 0.000 0.510 123 F N 1.923 121.946 119.950 0.123 0.000 2.542 123 F HA 0.485 5.014 4.527 0.004 0.000 0.323 123 F C 0.621 176.507 175.800 0.142 0.000 1.411 123 F CA -0.844 57.239 58.000 0.138 0.000 1.124 123 F CB 0.420 39.522 39.000 0.171 0.000 1.331 123 F HN -0.237 nan 8.300 nan 0.000 0.560 124 G N 0.736 109.538 108.800 0.004 0.000 2.653 124 G HA2 0.356 4.317 3.960 0.001 0.000 0.265 124 G HA3 0.356 4.317 3.960 0.001 0.000 0.265 124 G C 1.017 175.809 174.900 -0.180 0.000 1.237 124 G CA -0.065 45.010 45.100 -0.042 0.000 0.946 124 G HN 0.622 nan 8.290 nan 0.000 0.522 125 A N -0.067 122.678 122.820 -0.124 0.000 1.948 125 A HA -0.142 4.179 4.320 0.001 0.000 0.220 125 A C 2.075 179.554 177.584 -0.175 0.000 1.177 125 A CA 2.432 54.378 52.037 -0.153 0.000 0.636 125 A CB -0.585 18.360 19.000 -0.091 0.000 0.815 125 A HN 0.733 nan 8.150 nan 0.000 0.449 126 D N 0.448 120.766 120.400 -0.136 0.000 2.117 126 D HA -0.047 4.594 4.640 0.001 0.000 0.197 126 D C 1.789 177.997 176.300 -0.152 0.000 0.987 126 D CA 1.659 55.587 54.000 -0.120 0.000 0.829 126 D CB -0.834 39.919 40.800 -0.079 0.000 0.961 126 D HN 0.397 nan 8.370 nan 0.000 0.460 127 A N 0.109 122.810 122.820 -0.199 0.000 2.014 127 A HA -0.145 4.176 4.320 0.001 0.000 0.218 127 A C 2.272 179.588 177.584 -0.447 0.000 1.163 127 A CA 1.400 53.312 52.037 -0.209 0.000 0.652 127 A CB -0.753 18.166 19.000 -0.136 0.000 0.808 127 A HN 0.338 nan 8.150 nan 0.000 0.449 128 Q N -0.475 118.898 119.800 -0.710 0.000 2.119 128 Q HA -0.104 4.237 4.340 0.001 0.000 0.201 128 Q C 2.009 177.868 176.000 -0.236 0.000 0.972 128 Q CA 1.467 56.867 55.803 -0.672 0.000 0.847 128 Q CB -0.418 27.981 28.738 -0.565 0.000 0.903 128 Q HN 0.583 nan 8.270 nan 0.000 0.433 129 G N 0.137 108.822 108.800 -0.192 0.000 2.402 129 G HA2 -0.200 3.761 3.960 0.001 0.000 0.216 129 G HA3 -0.200 3.761 3.960 0.001 0.000 0.216 129 G C 1.435 176.273 174.900 -0.103 0.000 1.162 129 G CA 0.736 45.766 45.100 -0.116 0.000 0.777 129 G HN 0.470 nan 8.290 nan 0.000 0.539 130 A N 0.450 123.202 122.820 -0.113 0.000 1.902 130 A HA -0.023 4.298 4.320 0.001 0.000 0.217 130 A C 2.321 179.844 177.584 -0.100 0.000 1.181 130 A CA 2.239 54.199 52.037 -0.129 0.000 0.623 130 A CB -0.365 18.571 19.000 -0.107 0.000 0.818 130 A HN 0.397 nan 8.150 nan 0.000 0.443 131 M N 0.177 119.779 119.600 0.003 0.000 2.175 131 M HA -0.091 4.390 4.480 0.001 0.000 0.264 131 M C 1.628 177.966 176.300 0.064 0.000 1.063 131 M CA 2.135 57.495 55.300 0.100 0.000 1.119 131 M CB -0.649 32.148 32.600 0.328 0.000 1.377 131 M HN 0.497 nan 8.290 nan 0.000 0.415 132 N N -0.256 118.468 118.700 0.040 0.000 2.216 132 N HA -0.105 4.635 4.740 0.001 0.000 0.183 132 N C 1.537 177.043 175.510 -0.006 0.000 1.017 132 N CA 1.274 54.343 53.050 0.032 0.000 0.861 132 N CB 0.002 38.502 38.487 0.022 0.000 0.986 132 N HN 0.364 nan 8.380 nan 0.000 0.428 133 K N -0.244 120.121 120.400 -0.058 0.000 2.057 133 K HA -0.059 4.261 4.320 0.001 0.000 0.207 133 K C 1.900 178.439 176.600 -0.101 0.000 1.049 133 K CA 1.223 57.453 56.287 -0.095 0.000 0.931 133 K CB -0.185 32.213 32.500 -0.171 0.000 0.714 133 K HN 0.264 nan 8.250 nan 0.000 0.440 134 A N 1.116 123.855 122.820 -0.135 0.000 1.930 134 A HA -0.093 4.227 4.320 0.001 0.000 0.217 134 A C 2.041 179.662 177.584 0.061 0.000 1.175 134 A CA 1.093 53.078 52.037 -0.088 0.000 0.627 134 A CB -0.451 18.488 19.000 -0.102 0.000 0.815 134 A HN 0.164 nan 8.150 nan 0.000 0.443 135 L N -0.815 120.440 121.223 0.053 0.000 2.217 135 L HA -0.131 4.210 4.340 0.001 0.000 0.211 135 L C 2.443 179.404 176.870 0.152 0.000 1.107 135 L CA 1.137 56.048 54.840 0.118 0.000 0.783 135 L CB -0.407 41.708 42.059 0.093 0.000 0.919 135 L HN 0.465 nan 8.230 nan 0.000 0.442 136 E N -0.129 120.115 120.200 0.075 0.000 2.152 136 E HA -0.203 4.148 4.350 0.001 0.000 0.192 136 E C 2.059 178.684 176.600 0.041 0.000 0.983 136 E CA 0.663 57.088 56.400 0.041 0.000 0.818 136 E CB 0.035 29.740 29.700 0.008 0.000 0.758 136 E HN 0.254 nan 8.360 nan 0.000 0.467 137 L N 0.575 121.843 121.223 0.075 0.000 2.056 137 L HA -0.108 4.233 4.340 0.001 0.000 0.207 137 L C 2.031 178.989 176.870 0.148 0.000 1.078 137 L CA 1.414 56.322 54.840 0.115 0.000 0.749 137 L CB -0.526 41.635 42.059 0.169 0.000 0.901 137 L HN 0.084 nan 8.230 nan 0.000 0.433 138 F N 0.383 120.337 119.950 0.005 0.000 2.043 138 F HA -0.319 4.208 4.527 -0.001 0.000 0.297 138 F C 2.653 178.377 175.800 -0.127 0.000 1.121 138 F CA 1.968 59.903 58.000 -0.109 0.000 1.199 138 F CB -0.211 38.724 39.000 -0.108 0.000 0.968 138 F HN -0.028 nan 8.300 nan 0.000 0.478 139 R N 0.323 120.682 120.500 -0.236 0.000 2.105 139 R HA -0.207 4.134 4.340 0.001 0.000 0.239 139 R C 2.417 178.530 176.300 -0.312 0.000 1.135 139 R CA 1.793 57.676 56.100 -0.362 0.000 0.967 139 R CB -0.375 29.841 30.300 -0.139 0.000 0.861 139 R HN 0.344 nan 8.270 nan 0.000 0.442 140 K N 0.421 120.718 120.400 -0.171 0.000 2.062 140 K HA -0.139 4.182 4.320 0.001 0.000 0.205 140 K C 1.045 177.572 176.600 -0.123 0.000 1.051 140 K CA 1.704 57.922 56.287 -0.116 0.000 0.941 140 K CB 0.134 32.607 32.500 -0.044 0.000 0.719 140 K HN 0.021 nan 8.250 nan 0.000 0.440 141 D N 0.876 121.205 120.400 -0.118 0.000 2.149 141 D HA -0.064 4.577 4.640 0.001 0.000 0.201 141 D C 1.912 178.110 176.300 -0.170 0.000 0.972 141 D CA 0.782 54.732 54.000 -0.085 0.000 0.835 141 D CB 0.016 40.832 40.800 0.027 0.000 0.966 141 D HN 0.260 nan 8.370 nan 0.000 0.476 142 I N 0.933 121.296 120.570 -0.345 0.000 2.315 142 I HA -0.213 3.958 4.170 0.001 0.000 0.248 142 I C 2.318 178.211 176.117 -0.374 0.000 1.117 142 I CA 0.732 61.798 61.300 -0.390 0.000 1.404 142 I CB -0.201 37.395 38.000 -0.673 0.000 1.071 142 I HN -0.072 nan 8.210 nan 0.000 0.419 143 A N 0.834 123.421 122.820 -0.387 0.000 1.972 143 A HA -0.125 4.195 4.320 0.001 0.000 0.219 143 A C 2.528 180.063 177.584 -0.082 0.000 1.169 143 A CA 1.733 53.592 52.037 -0.296 0.000 0.635 143 A CB -0.578 18.285 19.000 -0.228 0.000 0.810 143 A HN 0.433 nan 8.150 nan 0.000 0.446 144 A N -0.708 122.073 122.820 -0.066 0.000 1.929 144 A HA -0.051 4.270 4.320 0.001 0.000 0.216 144 A C 2.046 179.655 177.584 0.043 0.000 1.176 144 A CA 1.990 54.023 52.037 -0.005 0.000 0.628 144 A CB -0.266 18.726 19.000 -0.013 0.000 0.816 144 A HN 0.352 nan 8.150 nan 0.000 0.444 145 K N -1.067 119.365 120.400 0.054 0.000 2.116 145 K HA 0.057 4.378 4.320 0.001 0.000 0.203 145 K C 1.574 178.297 176.600 0.205 0.000 1.052 145 K CA 1.100 57.450 56.287 0.106 0.000 0.952 145 K CB -0.552 32.003 32.500 0.091 0.000 0.729 145 K HN 0.695 nan 8.250 nan 0.000 0.446 146 Y N 0.730 121.029 120.300 -0.002 0.000 2.128 146 Y HA -0.286 4.266 4.550 0.003 0.000 0.284 146 Y C 2.366 178.313 175.900 0.079 0.000 1.154 146 Y CA 1.288 59.421 58.100 0.055 0.000 1.149 146 Y CB 0.015 38.493 38.460 0.029 0.000 0.976 146 Y HN 0.033 nan 8.280 nan 0.000 0.505 147 K N 0.832 121.355 120.400 0.204 0.000 2.032 147 K HA -0.287 4.034 4.320 0.001 0.000 0.209 147 K C 2.033 178.675 176.600 0.071 0.000 1.048 147 K CA 1.896 58.245 56.287 0.105 0.000 0.927 147 K CB -0.233 32.303 32.500 0.060 0.000 0.712 147 K HN 0.332 nan 8.250 nan 0.000 0.441 148 E N 0.491 120.735 120.200 0.075 0.000 2.097 148 E HA -0.207 4.144 4.350 0.001 0.000 0.196 148 E C 1.912 178.545 176.600 0.055 0.000 1.000 148 E CA 1.314 57.746 56.400 0.053 0.000 0.804 148 E CB -0.033 29.699 29.700 0.054 0.000 0.740 148 E HN 0.381 nan 8.360 nan 0.000 0.454 149 L N -1.191 120.090 121.223 0.097 0.000 2.395 149 L HA 0.112 4.452 4.340 0.001 0.000 0.218 149 L C 1.588 178.489 176.870 0.052 0.000 1.130 149 L CA 0.613 55.529 54.840 0.126 0.000 0.826 149 L CB 0.171 42.367 42.059 0.228 0.000 0.941 149 L HN 0.443 nan 8.230 nan 0.000 0.451 150 G N -1.536 107.257 108.800 -0.011 0.000 2.143 150 G HA2 -0.289 3.672 3.960 0.001 0.000 0.175 150 G HA3 -0.289 3.672 3.960 0.001 0.000 0.175 150 G C 0.227 174.896 174.900 -0.385 0.000 1.004 150 G CA -0.195 44.784 45.100 -0.201 0.000 0.671 150 G HN 0.302 nan 8.290 nan 0.000 0.512 151 Y N -0.567 119.694 120.300 -0.066 0.000 2.430 151 Y HA 0.357 4.908 4.550 0.000 0.000 0.248 151 Y C 1.497 177.416 175.900 0.031 0.000 1.108 151 Y CA 0.241 58.284 58.100 -0.095 0.000 1.264 151 Y CB 0.455 38.718 38.460 -0.327 0.000 1.172 151 Y HN 0.282 nan 8.280 nan 0.000 0.520 152 Q N 2.249 122.176 119.800 0.212 0.000 2.524 152 Q HA -0.017 4.323 4.340 0.001 0.000 0.241 152 Q C 0.646 176.744 176.000 0.163 0.000 1.234 152 Q CA 1.208 57.124 55.803 0.189 0.000 0.852 152 Q CB -1.154 27.630 28.738 0.077 0.000 0.965 152 Q HN 0.621 nan 8.270 nan 0.000 0.331 153 G N 0.000 108.955 108.800 0.259 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 153 G CA 0.000 45.186 45.100 0.144 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925