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 1raa_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N 0.874 115.404 114.554 -0.040 0.000 2.875 2 T HA 0.467 4.817 4.350 -0.000 0.000 0.307 2 T C -0.611 173.919 174.700 -0.285 0.000 1.013 2 T CA -0.079 61.947 62.100 -0.123 0.000 0.970 2 T CB -0.097 68.694 68.868 -0.129 0.000 0.986 2 T HN 0.504 nan 8.240 nan 0.000 0.536 3 H N 2.073 121.143 119.070 0.000 0.000 3.061 3 H HA 0.149 4.705 4.556 -0.000 0.000 0.210 3 H C 0.454 175.781 175.328 -0.001 0.000 1.326 3 H CA -0.626 55.422 56.048 -0.001 0.000 1.380 3 H CB 0.229 29.990 29.762 -0.001 0.000 2.147 3 H HN 0.746 nan 8.280 nan 0.000 0.562 4 D N 1.046 121.378 120.400 -0.114 0.000 6.196 4 D HA -0.437 4.203 4.640 -0.000 0.000 0.245 4 D C 1.251 177.542 176.300 -0.014 0.000 2.000 4 D CA 2.279 56.246 54.000 -0.055 0.000 0.603 4 D CB 0.227 41.004 40.800 -0.038 0.000 0.348 4 D HN 0.599 nan 8.370 nan 0.000 1.183 5 N N -0.561 118.147 118.700 0.012 0.000 3.773 5 N HA -0.282 4.458 4.740 -0.000 0.000 0.227 5 N C 1.239 176.756 175.510 0.012 0.000 0.182 5 N CA 2.966 56.028 53.050 0.020 0.000 3.385 5 N CB -1.124 37.375 38.487 0.020 0.000 1.230 5 N HN 0.579 nan 8.380 nan 0.000 0.280 6 K N -0.314 120.091 120.400 0.008 0.000 2.603 6 K HA 0.251 4.571 4.320 -0.000 0.000 0.205 6 K C 0.139 176.742 176.600 0.006 0.000 1.500 6 K CA -0.083 56.209 56.287 0.009 0.000 1.059 6 K CB 0.973 33.482 32.500 0.014 0.000 1.416 6 K HN 0.152 nan 8.250 nan 0.000 0.562 7 L N 2.095 123.319 121.223 0.001 0.000 3.671 7 L HA -0.222 4.118 4.340 -0.000 0.000 0.609 7 L C -0.134 176.739 176.870 0.004 0.000 1.251 7 L CA 2.189 57.028 54.840 -0.002 0.000 0.934 7 L CB -2.642 39.415 42.059 -0.004 0.000 1.496 7 L HN 0.698 nan 8.230 nan 0.000 0.854 8 Q N -0.730 119.075 119.800 0.007 0.000 2.448 8 Q HA -0.094 4.246 4.340 -0.000 0.000 0.356 8 Q C 0.578 176.590 176.000 0.021 0.000 1.430 8 Q CA 1.672 57.483 55.803 0.014 0.000 1.011 8 Q CB -2.686 nan 28.738 nan 0.000 1.203 8 Q HN 1.876 nan 8.270 nan 0.000 0.351 9 V N -0.987 118.940 119.914 0.022 0.000 2.599 9 V HA 0.401 4.521 4.120 -0.000 0.000 0.300 9 V C 0.645 176.758 176.094 0.033 0.000 1.034 9 V CA -0.289 62.025 62.300 0.023 0.000 1.115 9 V CB 1.006 32.840 31.823 0.020 0.000 0.934 9 V HN 0.669 nan 8.190 nan 0.000 0.485 10 E N 3.333 123.548 120.200 0.025 0.000 2.901 10 E HA 0.157 4.507 4.350 -0.000 0.000 0.225 10 E C 0.718 177.331 176.600 0.022 0.000 1.184 10 E CA 0.991 57.405 56.400 0.024 0.000 0.933 10 E CB -0.829 28.876 29.700 0.008 0.000 1.021 10 E HN 1.016 nan 8.360 nan 0.000 0.517 11 A N 4.420 127.276 122.820 0.059 0.000 2.438 11 A HA 0.324 4.644 4.320 -0.000 0.000 0.280 11 A C 0.513 178.075 177.584 -0.036 0.000 1.160 11 A CA -0.562 51.515 52.037 0.066 0.000 0.821 11 A CB -0.574 18.556 19.000 0.217 0.000 1.101 11 A HN 0.665 nan 8.150 nan 0.000 0.515 12 I N 0.227 120.729 120.570 -0.114 0.000 2.720 12 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 12 I C 1.093 176.939 176.117 -0.452 0.000 1.090 12 I CA -0.614 60.563 61.300 -0.205 0.000 1.384 12 I CB 0.860 38.772 38.000 -0.146 0.000 1.420 12 I HN 0.733 nan 8.210 nan 0.000 0.575 13 K N 3.251 123.314 120.400 -0.560 0.000 2.076 13 K HA 0.096 4.416 4.320 -0.000 0.000 0.204 13 K C 0.692 177.068 176.600 -0.373 0.000 1.051 13 K CA 0.737 56.531 56.287 -0.822 0.000 0.949 13 K CB 0.299 32.492 32.500 -0.511 0.000 0.726 13 K HN 0.772 nan 8.250 nan 0.000 0.443 14 R N -1.091 119.278 120.500 -0.218 0.000 2.584 14 R HA 0.383 4.723 4.340 -0.000 0.000 0.276 14 R C -1.246 174.906 176.300 -0.245 0.000 1.046 14 R CA -0.054 55.987 56.100 -0.099 0.000 0.906 14 R CB 2.070 32.369 30.300 -0.001 0.000 1.215 14 R HN 0.369 nan 8.270 nan 0.000 0.449 15 G N 0.788 109.382 108.800 -0.343 0.000 2.350 15 G HA2 0.065 4.025 3.960 -0.000 0.000 0.276 15 G HA3 0.065 4.025 3.960 -0.000 0.000 0.276 15 G C -1.518 173.202 174.900 -0.300 0.000 1.313 15 G CA -0.739 44.021 45.100 -0.568 0.000 0.903 15 G HN 0.471 nan 8.290 nan 0.000 0.490 16 T N 0.029 114.447 114.554 -0.227 0.000 2.823 16 T HA 0.643 4.993 4.350 -0.000 0.000 0.279 16 T C -0.535 174.128 174.700 -0.063 0.000 0.998 16 T CA -0.375 61.675 62.100 -0.083 0.000 0.994 16 T CB 1.836 70.658 68.868 -0.077 0.000 0.960 16 T HN 0.774 nan 8.240 nan 0.000 0.448 17 V N 4.426 124.325 119.914 -0.025 0.000 2.487 17 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 17 V C -0.393 175.698 176.094 -0.005 0.000 1.028 17 V CA -0.790 61.500 62.300 -0.017 0.000 0.860 17 V CB 1.489 33.308 31.823 -0.006 0.000 0.991 17 V HN 0.780 nan 8.190 nan 0.000 0.427 18 I N 4.118 124.685 120.570 -0.005 0.000 2.378 18 I HA 0.521 4.691 4.170 -0.000 0.000 0.291 18 I C -0.568 175.562 176.117 0.021 0.000 0.992 18 I CA -0.184 61.117 61.300 0.001 0.000 1.154 18 I CB 1.814 39.805 38.000 -0.015 0.000 1.315 18 I HN 0.568 nan 8.210 nan 0.000 0.448 19 D N 3.101 123.524 120.400 0.038 0.000 2.493 19 D HA 0.285 4.924 4.640 -0.000 0.000 0.239 19 D C 0.137 176.512 176.300 0.124 0.000 1.049 19 D CA -0.273 53.765 54.000 0.064 0.000 1.008 19 D CB 1.007 41.838 40.800 0.051 0.000 1.398 19 D HN 0.613 nan 8.370 nan 0.000 0.513 20 H N 0.055 119.132 119.070 0.011 0.000 2.713 20 H HA -0.162 4.394 4.556 -0.000 0.000 0.311 20 H C -0.480 174.859 175.328 0.018 0.000 1.175 20 H CA -0.114 55.943 56.048 0.014 0.000 1.143 20 H CB -1.038 28.731 29.762 0.011 0.000 1.434 20 H HN 0.248 nan 8.280 nan 0.000 0.418 21 I N 1.494 122.166 120.570 0.171 0.000 2.436 21 I HA 0.015 4.185 4.170 -0.000 0.000 0.289 21 I C -1.201 175.013 176.117 0.161 0.000 1.083 21 I CA -1.841 59.528 61.300 0.114 0.000 1.372 21 I CB 0.920 38.967 38.000 0.078 0.000 1.408 21 I HN 0.149 nan 8.210 nan 0.000 0.516 22 P HA -0.150 nan 4.420 nan 0.000 0.231 22 P C -0.152 177.228 177.300 0.133 0.000 1.154 22 P CA 0.759 63.964 63.100 0.176 0.000 0.762 22 P CB 0.067 31.819 31.700 0.086 0.000 0.790 23 A N -2.210 120.675 122.820 0.108 0.000 2.435 23 A HA -0.067 4.253 4.320 -0.000 0.000 0.686 23 A C 0.686 178.319 177.584 0.083 0.000 0.138 23 A CA 0.060 52.147 52.037 0.082 0.000 0.024 23 A CB -1.762 17.279 19.000 0.067 0.000 3.974 23 A HN 0.061 nan 8.150 nan 0.000 0.548 24 Q N -0.729 119.121 119.800 0.083 0.000 2.151 24 Q HA -0.300 4.039 4.340 -0.000 0.000 0.161 24 Q C 0.966 177.032 176.000 0.110 0.000 0.610 24 Q CA 2.800 58.659 55.803 0.093 0.000 1.451 24 Q CB -1.807 26.977 28.738 0.077 0.000 1.538 24 Q HN 1.213 nan 8.270 nan 0.000 0.864 25 I N -1.299 119.333 120.570 0.104 0.000 2.876 25 I HA -0.037 4.133 4.170 -0.000 0.000 0.264 25 I C 2.178 178.343 176.117 0.079 0.000 1.204 25 I CA 0.785 62.144 61.300 0.098 0.000 1.485 25 I CB -0.373 37.697 38.000 0.116 0.000 1.103 25 I HN 0.380 nan 8.210 nan 0.000 0.446 26 G N 1.401 110.259 108.800 0.097 0.000 2.529 26 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.219 26 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.219 26 G C 1.569 176.525 174.900 0.093 0.000 1.177 26 G CA 0.927 46.083 45.100 0.094 0.000 0.773 26 G HN 0.327 nan 8.290 nan 0.000 0.573 27 F N 1.354 121.310 119.950 0.010 0.000 2.259 27 F HA 0.171 4.698 4.527 -0.000 0.000 0.298 27 F C 2.535 178.326 175.800 -0.015 0.000 1.088 27 F CA 1.464 59.464 58.000 -0.000 0.000 1.358 27 F CB -0.112 38.886 39.000 -0.003 0.000 1.040 27 F HN 0.102 nan 8.300 nan 0.000 0.505 28 K N 0.451 120.804 120.400 -0.077 0.000 2.032 28 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 28 K C 2.082 178.545 176.600 -0.227 0.000 1.048 28 K CA 1.941 58.128 56.287 -0.167 0.000 0.927 28 K CB -0.411 32.029 32.500 -0.101 0.000 0.712 28 K HN 0.331 nan 8.250 nan 0.000 0.441 29 L N 1.006 122.170 121.223 -0.097 0.000 2.131 29 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 29 L C 2.418 179.319 176.870 0.052 0.000 1.092 29 L CA 0.905 55.804 54.840 0.098 0.000 0.759 29 L CB -0.484 41.620 42.059 0.075 0.000 0.903 29 L HN 0.244 nan 8.230 nan 0.000 0.435 30 L N -0.852 120.279 121.223 -0.154 0.000 2.056 30 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 30 L C 2.705 179.426 176.870 -0.249 0.000 1.078 30 L CA 1.083 55.803 54.840 -0.199 0.000 0.749 30 L CB -0.473 41.386 42.059 -0.333 0.000 0.901 30 L HN 0.246 nan 8.230 nan 0.000 0.433 31 S N 0.332 115.796 115.700 -0.394 0.000 2.325 31 S HA -0.095 4.375 4.470 -0.000 0.000 0.213 31 S C 1.967 176.391 174.600 -0.293 0.000 1.031 31 S CA 0.941 58.937 58.200 -0.339 0.000 0.984 31 S CB -0.542 62.446 63.200 -0.353 0.000 0.939 31 S HN 0.238 nan 8.310 nan 0.000 0.438 32 L N -0.059 120.929 121.223 -0.393 0.000 2.013 32 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 32 L C 1.800 178.205 176.870 -0.775 0.000 1.073 32 L CA 1.560 56.027 54.840 -0.621 0.000 0.753 32 L CB -0.586 40.943 42.059 -0.882 0.000 0.890 32 L HN 0.263 nan 8.230 nan 0.000 0.432 33 F N -0.640 119.232 119.950 -0.130 0.000 2.693 33 F HA 0.137 4.664 4.527 -0.000 0.000 0.303 33 F C 0.761 176.518 175.800 -0.071 0.000 1.097 33 F CA -0.462 57.490 58.000 -0.080 0.000 1.330 33 F CB -0.311 38.648 39.000 -0.070 0.000 1.067 33 F HN -0.111 nan 8.300 nan 0.000 0.565 34 K N 0.706 121.083 120.400 -0.038 0.000 3.278 34 K HA -0.220 4.100 4.320 -0.000 0.000 0.270 34 K C 0.647 177.249 176.600 0.003 0.000 0.955 34 K CA 0.083 56.348 56.287 -0.038 0.000 0.723 34 K CB -1.808 30.670 32.500 -0.037 0.000 1.382 34 K HN 0.431 nan 8.250 nan 0.000 0.461 35 L N -0.404 120.826 121.223 0.012 0.000 2.395 35 L HA -0.090 4.250 4.340 -0.000 0.000 0.218 35 L C 2.422 179.285 176.870 -0.012 0.000 1.130 35 L CA 1.606 56.452 54.840 0.011 0.000 0.826 35 L CB -0.509 41.556 42.059 0.009 0.000 0.941 35 L HN 0.543 nan 8.230 nan 0.000 0.451 36 T N -3.900 110.639 114.554 -0.024 0.000 3.113 36 T HA -0.008 4.342 4.350 -0.000 0.000 0.256 36 T C 0.775 175.468 174.700 -0.013 0.000 1.131 36 T CA 0.014 62.103 62.100 -0.017 0.000 1.074 36 T CB -0.221 68.638 68.868 -0.016 0.000 0.944 36 T HN 0.301 nan 8.240 nan 0.000 0.516 37 E N 1.880 122.072 120.200 -0.013 0.000 1.964 37 E HA 0.381 4.731 4.350 -0.000 0.000 0.264 37 E C -0.427 176.168 176.600 -0.007 0.000 1.120 37 E CA -0.298 56.097 56.400 -0.009 0.000 1.061 37 E CB 0.300 29.994 29.700 -0.010 0.000 1.190 37 E HN 0.284 nan 8.360 nan 0.000 0.459 38 T N 0.161 114.710 114.554 -0.009 0.000 2.886 38 T HA 0.087 4.437 4.350 -0.000 0.000 0.330 38 T C -0.781 173.912 174.700 -0.012 0.000 1.488 38 T CA -0.668 61.425 62.100 -0.012 0.000 1.054 38 T CB 1.511 70.367 68.868 -0.019 0.000 1.348 38 T HN 0.035 nan 8.240 nan 0.000 0.489 39 D N 1.493 121.886 120.400 -0.013 0.000 2.349 39 D HA 0.204 4.844 4.640 -0.000 0.000 0.214 39 D C 0.247 176.537 176.300 -0.018 0.000 1.063 39 D CA 0.312 54.304 54.000 -0.012 0.000 0.847 39 D CB 0.618 41.413 40.800 -0.009 0.000 0.933 39 D HN 0.342 nan 8.370 nan 0.000 0.513 40 Q N 0.279 120.063 119.800 -0.026 0.000 2.312 40 Q HA 0.247 4.587 4.340 -0.000 0.000 0.236 40 Q C 0.092 176.070 176.000 -0.036 0.000 0.965 40 Q CA -0.321 55.460 55.803 -0.037 0.000 0.894 40 Q CB 1.001 29.705 28.738 -0.056 0.000 1.225 40 Q HN -0.068 nan 8.270 nan 0.000 0.478 41 R N 1.668 122.144 120.500 -0.040 0.000 2.446 41 R HA 0.169 4.508 4.340 -0.000 0.000 0.325 41 R C -0.844 175.433 176.300 -0.040 0.000 0.997 41 R CA 0.306 56.385 56.100 -0.035 0.000 1.010 41 R CB -0.333 29.947 30.300 -0.035 0.000 0.946 41 R HN 0.537 nan 8.270 nan 0.000 0.422 42 I N 3.638 124.192 120.570 -0.026 0.000 2.460 42 I HA 0.327 4.497 4.170 -0.000 0.000 0.298 42 I C -0.085 176.025 176.117 -0.012 0.000 0.989 42 I CA -0.828 60.458 61.300 -0.023 0.000 1.173 42 I CB 2.246 40.238 38.000 -0.014 0.000 1.338 42 I HN 0.644 nan 8.210 nan 0.000 0.456 43 T N 3.525 118.073 114.554 -0.010 0.000 2.879 43 T HA 0.752 5.102 4.350 -0.000 0.000 0.290 43 T C -0.676 174.028 174.700 0.008 0.000 0.993 43 T CA -0.585 61.515 62.100 -0.000 0.000 0.975 43 T CB 1.329 70.194 68.868 -0.005 0.000 0.981 43 T HN 0.284 nan 8.240 nan 0.000 0.439 44 I N 1.778 122.360 120.570 0.021 0.000 2.693 44 I HA 0.762 4.932 4.170 -0.000 0.000 0.303 44 I C 0.570 176.707 176.117 0.032 0.000 1.025 44 I CA -0.868 60.452 61.300 0.033 0.000 1.086 44 I CB 2.334 40.368 38.000 0.057 0.000 1.268 44 I HN 0.964 nan 8.210 nan 0.000 0.440 45 G N 5.495 114.316 108.800 0.035 0.000 2.707 45 G HA2 0.728 4.688 3.960 -0.000 0.000 0.299 45 G HA3 0.728 4.688 3.960 -0.000 0.000 0.299 45 G C -1.321 173.602 174.900 0.038 0.000 1.442 45 G CA -0.401 44.717 45.100 0.030 0.000 1.009 45 G HN 0.380 nan 8.290 nan 0.000 0.515 46 L N 1.786 123.030 121.223 0.035 0.000 2.362 46 L HA 0.464 4.804 4.340 -0.000 0.000 0.271 46 L C -0.105 176.780 176.870 0.026 0.000 1.002 46 L CA -1.169 53.695 54.840 0.040 0.000 0.818 46 L CB 1.978 44.062 42.059 0.041 0.000 1.298 46 L HN 0.563 nan 8.230 nan 0.000 0.420 47 N N 1.704 120.422 118.700 0.030 0.000 2.740 47 N HA -0.157 4.582 4.740 -0.000 0.000 0.248 47 N C -0.662 174.858 175.510 0.015 0.000 1.062 47 N CA 0.675 53.738 53.050 0.022 0.000 0.704 47 N CB -1.109 37.386 38.487 0.014 0.000 0.968 47 N HN 0.466 nan 8.380 nan 0.000 0.547 48 L N 0.793 122.026 121.223 0.017 0.000 2.436 48 L HA 0.292 4.632 4.340 -0.000 0.000 0.265 48 L C -1.310 175.562 176.870 0.004 0.000 1.168 48 L CA -1.296 53.550 54.840 0.010 0.000 0.815 48 L CB 0.162 42.227 42.059 0.010 0.000 1.109 48 L HN -0.067 nan 8.230 nan 0.000 0.462 49 P HA -0.025 nan 4.420 nan 0.000 0.266 49 P C -0.581 176.708 177.300 -0.020 0.000 1.215 49 P CA 0.001 63.099 63.100 -0.004 0.000 0.763 49 P CB 1.052 32.754 31.700 0.003 0.000 0.806 50 S N 2.761 118.439 115.700 -0.036 0.000 2.269 50 S HA 0.406 4.876 4.470 -0.000 0.000 0.194 50 S C 1.687 176.254 174.600 -0.055 0.000 1.547 50 S CA -0.331 57.827 58.200 -0.070 0.000 1.186 50 S CB -0.655 62.460 63.200 -0.141 0.000 1.069 50 S HN 0.527 nan 8.310 nan 0.000 0.473 51 G N 2.269 111.050 108.800 -0.032 0.000 2.485 51 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.221 51 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.221 51 G C 1.151 176.031 174.900 -0.033 0.000 1.115 51 G CA 0.813 45.899 45.100 -0.023 0.000 0.751 51 G HN 0.669 nan 8.290 nan 0.000 0.567 52 E N -0.858 119.313 120.200 -0.048 0.000 1.998 52 E HA 0.030 4.380 4.350 -0.000 0.000 0.196 52 E C 1.204 177.759 176.600 -0.075 0.000 1.003 52 E CA 0.744 57.109 56.400 -0.057 0.000 0.829 52 E CB -0.037 29.623 29.700 -0.066 0.000 0.777 52 E HN 0.375 nan 8.360 nan 0.000 0.460 53 M N -0.374 119.134 119.600 -0.152 0.000 2.952 53 M HA 0.239 4.719 4.480 -0.000 0.000 0.259 53 M C -0.408 175.792 176.300 -0.167 0.000 1.306 53 M CA 0.023 55.235 55.300 -0.147 0.000 0.626 53 M CB 1.053 33.575 32.600 -0.131 0.000 1.423 53 M HN 0.347 nan 8.290 nan 0.000 0.459 54 G N 1.308 110.064 108.800 -0.074 0.000 2.344 54 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.215 54 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.215 54 G C -0.930 173.957 174.900 -0.022 0.000 1.293 54 G CA -0.741 44.348 45.100 -0.018 0.000 1.305 54 G HN 0.482 nan 8.290 nan 0.000 0.484 55 R N 0.593 121.085 120.500 -0.014 0.000 2.663 55 R HA 0.566 4.906 4.340 -0.000 0.000 0.267 55 R C -1.044 175.261 176.300 0.009 0.000 1.038 55 R CA -0.142 55.955 56.100 -0.005 0.000 0.886 55 R CB 1.937 32.245 30.300 0.013 0.000 1.249 55 R HN 0.970 nan 8.270 nan 0.000 0.463 56 K N 0.502 120.910 120.400 0.013 0.000 2.367 56 K HA 0.545 4.865 4.320 -0.000 0.000 0.272 56 K C -1.357 175.274 176.600 0.051 0.000 1.046 56 K CA -1.030 55.285 56.287 0.046 0.000 0.895 56 K CB 1.643 34.157 32.500 0.022 0.000 1.512 56 K HN 0.245 nan 8.250 nan 0.000 0.433 57 D N -0.020 120.422 120.400 0.070 0.000 2.493 57 D HA 0.597 5.237 4.640 -0.000 0.000 0.239 57 D C -1.124 175.211 176.300 0.058 0.000 1.049 57 D CA -0.541 53.498 54.000 0.063 0.000 1.008 57 D CB 2.174 43.020 40.800 0.078 0.000 1.398 57 D HN 0.501 nan 8.370 nan 0.000 0.513 58 L N 0.835 122.086 121.223 0.047 0.000 2.641 58 L HA 0.435 4.775 4.340 -0.000 0.000 0.261 58 L C -1.841 175.045 176.870 0.026 0.000 0.926 58 L CA -0.424 54.437 54.840 0.036 0.000 0.917 58 L CB 1.266 43.343 42.059 0.030 0.000 1.361 58 L HN 0.350 nan 8.230 nan 0.000 0.417 59 I N 4.150 124.729 120.570 0.015 0.000 2.404 59 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 59 I C -0.633 175.478 176.117 -0.009 0.000 0.992 59 I CA -0.561 60.743 61.300 0.006 0.000 1.149 59 I CB 2.008 40.007 38.000 -0.000 0.000 1.315 59 I HN 0.467 nan 8.210 nan 0.000 0.446 60 K N 7.106 127.496 120.400 -0.017 0.000 2.358 60 K HA 0.655 4.975 4.320 -0.000 0.000 0.260 60 K C -1.163 175.407 176.600 -0.049 0.000 0.956 60 K CA -0.267 55.999 56.287 -0.034 0.000 0.834 60 K CB 1.733 34.216 32.500 -0.029 0.000 1.102 60 K HN 0.456 nan 8.250 nan 0.000 0.431 61 I N 1.695 122.220 120.570 -0.074 0.000 2.410 61 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 61 I C -0.140 175.891 176.117 -0.143 0.000 1.009 61 I CA -0.804 60.441 61.300 -0.090 0.000 1.111 61 I CB 1.718 39.668 38.000 -0.085 0.000 1.262 61 I HN 0.536 nan 8.210 nan 0.000 0.443 62 E N 5.006 125.124 120.200 -0.136 0.000 2.301 62 E HA 0.203 4.553 4.350 -0.000 0.000 0.275 62 E C -0.240 176.233 176.600 -0.212 0.000 1.030 62 E CA -0.343 55.954 56.400 -0.171 0.000 0.852 62 E CB 0.602 30.230 29.700 -0.120 0.000 1.060 62 E HN 0.583 nan 8.360 nan 0.000 0.401 63 N N 1.374 119.902 118.700 -0.287 0.000 2.735 63 N HA -0.159 4.580 4.740 -0.000 0.000 0.248 63 N C -1.551 173.744 175.510 -0.358 0.000 1.083 63 N CA 1.369 54.243 53.050 -0.293 0.000 0.703 63 N CB -1.100 37.306 38.487 -0.135 0.000 1.005 63 N HN 0.296 nan 8.380 nan 0.000 0.550 64 T N 0.084 114.286 114.554 -0.586 0.000 2.971 64 T HA 0.575 4.925 4.350 -0.000 0.000 0.304 64 T C -0.986 173.322 174.700 -0.653 0.000 1.038 64 T CA -0.399 61.447 62.100 -0.424 0.000 1.007 64 T CB 0.905 69.638 68.868 -0.225 0.000 1.055 64 T HN 0.044 nan 8.240 nan 0.000 0.451 65 F N 3.045 122.985 119.950 -0.016 0.000 2.532 65 F HA 0.479 5.005 4.527 -0.000 0.000 0.365 65 F C -0.097 175.694 175.800 -0.016 0.000 1.112 65 F CA -1.026 56.964 58.000 -0.017 0.000 1.082 65 F CB 1.081 40.072 39.000 -0.015 0.000 1.319 65 F HN 0.354 nan 8.300 nan 0.000 0.457 66 L N 3.548 124.838 121.223 0.111 0.000 2.290 66 L HA 0.749 5.089 4.340 -0.000 0.000 0.284 66 L C -0.500 176.408 176.870 0.063 0.000 1.078 66 L CA 0.500 55.373 54.840 0.055 0.000 0.815 66 L CB 0.552 42.612 42.059 0.002 0.000 1.162 66 L HN 0.563 nan 8.230 nan 0.000 0.435 67 S N 2.585 118.313 115.700 0.047 0.000 2.607 67 S HA 0.473 4.943 4.470 -0.000 0.000 0.273 67 S C -0.368 174.242 174.600 0.015 0.000 1.148 67 S CA -0.470 57.751 58.200 0.034 0.000 0.833 67 S CB 1.983 65.210 63.200 0.045 0.000 1.130 67 S HN 0.940 nan 8.310 nan 0.000 0.470 68 E N 1.049 121.253 120.200 0.007 0.000 3.673 68 E HA -0.361 3.989 4.350 -0.000 0.000 0.332 68 E C 0.857 177.457 176.600 -0.001 0.000 1.360 68 E CA 1.978 58.379 56.400 0.001 0.000 1.757 68 E CB -1.442 28.260 29.700 0.004 0.000 1.646 68 E HN 0.900 nan 8.360 nan 0.000 0.353 69 D N 1.499 121.904 120.400 0.007 0.000 2.092 69 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 69 D C 1.881 178.185 176.300 0.007 0.000 0.994 69 D CA 2.198 56.206 54.000 0.014 0.000 0.828 69 D CB -0.566 40.249 40.800 0.025 0.000 0.963 69 D HN 0.435 nan 8.370 nan 0.000 0.450 70 Q N 0.319 120.121 119.800 0.004 0.000 2.181 70 Q HA -0.082 4.258 4.340 -0.000 0.000 0.205 70 Q C 2.598 178.548 176.000 -0.083 0.000 0.980 70 Q CA 1.179 56.970 55.803 -0.020 0.000 0.862 70 Q CB -0.009 28.725 28.738 -0.006 0.000 0.905 70 Q HN 0.227 nan 8.270 nan 0.000 0.429 71 V N 0.853 120.732 119.914 -0.058 0.000 2.453 71 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 71 V C 1.165 177.210 176.094 -0.080 0.000 1.048 71 V CA 1.832 64.087 62.300 -0.076 0.000 1.049 71 V CB -0.344 31.455 31.823 -0.040 0.000 0.672 71 V HN 0.299 nan 8.190 nan 0.000 0.457 72 D N -0.472 119.899 120.400 -0.048 0.000 2.224 72 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 72 D C 2.293 178.577 176.300 -0.027 0.000 0.965 72 D CA 0.738 54.717 54.000 -0.035 0.000 0.852 72 D CB -0.141 40.650 40.800 -0.014 0.000 0.947 72 D HN 0.450 nan 8.370 nan 0.000 0.494 73 Q N -0.290 119.497 119.800 -0.021 0.000 2.291 73 Q HA 0.003 4.343 4.340 -0.000 0.000 0.205 73 Q C 1.815 177.837 176.000 0.037 0.000 0.970 73 Q CA 0.431 56.267 55.803 0.056 0.000 0.876 73 Q CB 0.091 28.925 28.738 0.160 0.000 0.935 73 Q HN 0.366 nan 8.270 nan 0.000 0.455 74 L N -0.190 120.950 121.223 -0.137 0.000 2.551 74 L HA -0.056 4.284 4.340 -0.000 0.000 0.228 74 L C 2.296 179.165 176.870 -0.002 0.000 1.153 74 L CA 0.232 55.002 54.840 -0.116 0.000 0.851 74 L CB -0.469 41.444 42.059 -0.243 0.000 0.959 74 L HN 0.153 nan 8.230 nan 0.000 0.451 75 A N 0.419 123.215 122.820 -0.039 0.000 1.908 75 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 75 A C 2.194 179.698 177.584 -0.134 0.000 1.181 75 A CA 1.524 53.517 52.037 -0.073 0.000 0.627 75 A CB -0.567 18.387 19.000 -0.076 0.000 0.818 75 A HN 0.327 nan 8.150 nan 0.000 0.445 76 L N -2.004 119.093 121.223 -0.211 0.000 2.265 76 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 76 L C 1.995 178.512 176.870 -0.588 0.000 1.117 76 L CA 1.609 56.181 54.840 -0.445 0.000 0.782 76 L CB -0.379 41.335 42.059 -0.574 0.000 0.914 76 L HN 0.540 nan 8.230 nan 0.000 0.441 77 Y N -1.760 118.547 120.300 0.011 0.000 2.351 77 Y HA 0.423 4.973 4.550 -0.000 0.000 0.291 77 Y C 1.479 177.374 175.900 -0.009 0.000 1.153 77 Y CA 0.099 58.214 58.100 0.026 0.000 1.193 77 Y CB -0.383 38.126 38.460 0.082 0.000 1.187 77 Y HN -0.043 nan 8.280 nan 0.000 0.524 78 A N 0.698 123.587 122.820 0.115 0.000 3.047 78 A HA 0.431 4.751 4.320 -0.000 0.000 0.337 78 A C -2.161 175.387 177.584 -0.060 0.000 1.143 78 A CA -1.238 50.809 52.037 0.017 0.000 0.905 78 A CB -0.199 18.811 19.000 0.017 0.000 1.088 78 A HN 0.092 nan 8.150 nan 0.000 0.488 79 P HA -0.190 nan 4.420 nan 0.000 0.219 79 P C 0.791 178.020 177.300 -0.119 0.000 1.146 79 P CA 1.183 64.223 63.100 -0.100 0.000 0.808 79 P CB 0.124 31.762 31.700 -0.103 0.000 0.779 80 Q N -0.897 118.789 119.800 -0.189 0.000 2.526 80 Q HA 0.572 4.912 4.340 -0.000 0.000 0.353 80 Q C -0.383 175.412 176.000 -0.341 0.000 0.977 80 Q CA -0.623 55.000 55.803 -0.301 0.000 1.027 80 Q CB 0.249 28.701 28.738 -0.476 0.000 1.272 80 Q HN -0.056 nan 8.270 nan 0.000 0.420 81 A N 1.188 123.920 122.820 -0.147 0.000 2.342 81 A HA 0.657 4.976 4.320 -0.000 0.000 0.323 81 A C -0.113 177.462 177.584 -0.014 0.000 1.125 81 A CA -0.626 51.377 52.037 -0.057 0.000 0.785 81 A CB 1.423 20.397 19.000 -0.042 0.000 1.221 81 A HN 0.415 nan 8.150 nan 0.000 0.463 82 T N -0.284 114.285 114.554 0.025 0.000 2.797 82 T HA 0.615 4.965 4.350 -0.000 0.000 0.279 82 T C -0.405 174.303 174.700 0.013 0.000 0.991 82 T CA -0.577 61.534 62.100 0.018 0.000 0.979 82 T CB 0.961 69.849 68.868 0.034 0.000 0.943 82 T HN 0.476 nan 8.240 nan 0.000 0.444 83 V N 4.195 124.111 119.914 0.004 0.000 2.539 83 V HA 0.486 4.606 4.120 -0.000 0.000 0.292 83 V C -0.125 175.980 176.094 0.019 0.000 1.045 83 V CA -0.888 61.415 62.300 0.005 0.000 0.945 83 V CB 1.271 33.091 31.823 -0.005 0.000 0.993 83 V HN 0.948 nan 8.190 nan 0.000 0.464 84 N N 4.471 123.188 118.700 0.027 0.000 2.410 84 N HA 0.406 5.146 4.740 -0.000 0.000 0.287 84 N C -0.891 174.657 175.510 0.063 0.000 1.044 84 N CA -0.777 52.296 53.050 0.039 0.000 0.881 84 N CB 2.580 41.087 38.487 0.033 0.000 1.405 84 N HN 0.657 nan 8.380 nan 0.000 0.490 85 R N 1.446 122.004 120.500 0.097 0.000 2.549 85 R HA 0.691 5.031 4.340 -0.000 0.000 0.267 85 R C -0.477 175.920 176.300 0.160 0.000 1.045 85 R CA -0.571 55.644 56.100 0.192 0.000 1.115 85 R CB 1.014 31.479 30.300 0.276 0.000 1.121 85 R HN 0.420 nan 8.270 nan 0.000 0.543 86 I N 0.699 121.409 120.570 0.232 0.000 2.571 86 I HA 0.072 4.242 4.170 -0.000 0.000 0.289 86 I C 0.105 176.358 176.117 0.227 0.000 1.115 86 I CA -0.344 61.041 61.300 0.141 0.000 1.045 86 I CB 2.493 40.517 38.000 0.040 0.000 1.238 86 I HN 0.857 nan 8.210 nan 0.000 0.424 87 D N 3.964 124.455 120.400 0.150 0.000 2.455 87 D HA 0.087 4.727 4.640 -0.000 0.000 0.228 87 D C -0.105 176.255 176.300 0.101 0.000 1.070 87 D CA 0.384 54.477 54.000 0.155 0.000 0.881 87 D CB 0.701 41.539 40.800 0.063 0.000 1.087 87 D HN 0.365 nan 8.370 nan 0.000 0.498 88 N N -0.269 118.484 118.700 0.087 0.000 2.812 88 N HA 0.044 4.784 4.740 -0.000 0.000 0.262 88 N C -0.896 174.731 175.510 0.195 0.000 1.241 88 N CA -0.375 52.754 53.050 0.131 0.000 0.854 88 N CB 1.014 39.587 38.487 0.143 0.000 1.506 88 N HN -0.062 nan 8.380 nan 0.000 0.576 89 Y N -0.473 119.849 120.300 0.036 0.000 4.808 89 Y HA -0.351 4.199 4.550 -0.000 0.000 0.212 89 Y C 0.497 176.413 175.900 0.026 0.000 1.003 89 Y CA 1.638 59.755 58.100 0.028 0.000 1.871 89 Y CB -0.441 38.032 38.460 0.020 0.000 1.610 89 Y HN 0.501 nan 8.280 nan 0.000 0.556 90 E N -1.971 118.316 120.200 0.145 0.000 2.445 90 E HA 0.389 4.739 4.350 -0.000 0.000 0.279 90 E C -0.643 175.999 176.600 0.070 0.000 1.018 90 E CA -0.778 55.680 56.400 0.097 0.000 0.816 90 E CB 1.815 31.566 29.700 0.086 0.000 1.356 90 E HN -0.228 nan 8.360 nan 0.000 0.462 91 V N 1.867 121.814 119.914 0.056 0.000 2.555 91 V HA -0.080 4.040 4.120 -0.000 0.000 0.299 91 V C 1.298 177.418 176.094 0.043 0.000 1.012 91 V CA 0.658 62.987 62.300 0.048 0.000 1.180 91 V CB 0.211 32.057 31.823 0.038 0.000 0.887 91 V HN 0.542 nan 8.190 nan 0.000 0.476 92 V N 4.089 124.031 119.914 0.046 0.000 2.949 92 V HA 0.449 4.569 4.120 -0.000 0.000 0.245 92 V C 1.044 177.147 176.094 0.016 0.000 1.086 92 V CA 1.488 63.804 62.300 0.028 0.000 1.097 92 V CB 0.750 32.587 31.823 0.023 0.000 0.762 92 V HN 0.982 nan 8.190 nan 0.000 0.470 93 G N -0.296 108.519 108.800 0.025 0.000 2.718 93 G HA2 0.573 4.533 3.960 -0.000 0.000 0.295 93 G HA3 0.573 4.533 3.960 -0.000 0.000 0.295 93 G C -1.584 173.331 174.900 0.024 0.000 1.421 93 G CA -0.542 44.568 45.100 0.016 0.000 0.902 93 G HN 0.041 nan 8.290 nan 0.000 0.501 94 K N 0.572 120.983 120.400 0.017 0.000 2.541 94 K HA 0.662 4.982 4.320 -0.000 0.000 0.250 94 K C -0.979 175.628 176.600 0.011 0.000 0.950 94 K CA -0.500 55.798 56.287 0.018 0.000 0.805 94 K CB 1.635 34.146 32.500 0.019 0.000 1.166 94 K HN 0.495 nan 8.250 nan 0.000 0.430 95 S N 2.345 118.050 115.700 0.009 0.000 2.536 95 S HA 0.509 4.979 4.470 -0.000 0.000 0.287 95 S C -1.141 173.456 174.600 -0.005 0.000 1.101 95 S CA -0.894 57.306 58.200 0.001 0.000 0.950 95 S CB 1.768 64.967 63.200 -0.001 0.000 1.056 95 S HN 0.568 nan 8.310 nan 0.000 0.481 96 R N 1.513 122.007 120.500 -0.010 0.000 2.536 96 R HA 0.638 4.978 4.340 -0.000 0.000 0.279 96 R C -2.939 173.345 176.300 -0.027 0.000 1.001 96 R CA -1.987 54.102 56.100 -0.018 0.000 1.027 96 R CB 0.114 30.404 30.300 -0.017 0.000 1.096 96 R HN 0.319 nan 8.270 nan 0.000 0.502 97 P HA 0.213 nan 4.420 nan 0.000 0.276 97 P C -1.286 175.989 177.300 -0.042 0.000 1.243 97 P CA -0.128 62.945 63.100 -0.045 0.000 0.768 97 P CB 1.191 32.856 31.700 -0.057 0.000 0.856 98 S N 3.024 118.703 115.700 -0.036 0.000 2.509 98 S HA 0.410 4.880 4.470 -0.000 0.000 0.297 98 S C -0.143 174.436 174.600 -0.035 0.000 1.118 98 S CA -1.003 57.176 58.200 -0.034 0.000 1.074 98 S CB 0.733 63.918 63.200 -0.024 0.000 1.038 98 S HN 0.243 nan 8.310 nan 0.000 0.498 99 L N 4.542 125.740 121.223 -0.042 0.000 2.601 99 L HA 0.205 4.545 4.340 -0.000 0.000 0.277 99 L C -1.536 175.322 176.870 -0.021 0.000 1.219 99 L CA -0.510 54.305 54.840 -0.042 0.000 0.915 99 L CB -0.293 41.735 42.059 -0.052 0.000 1.160 99 L HN 0.574 nan 8.230 nan 0.000 0.494 100 P HA 0.149 nan 4.420 nan 0.000 0.312 100 P C -0.034 177.274 177.300 0.014 0.000 1.308 100 P CA -0.341 62.763 63.100 0.007 0.000 0.743 100 P CB 0.781 32.493 31.700 0.021 0.000 1.364 101 E N -0.893 119.319 120.200 0.020 0.000 2.076 101 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 101 E C 0.894 177.516 176.600 0.036 0.000 0.979 101 E CA 1.062 57.475 56.400 0.022 0.000 0.807 101 E CB 0.272 29.983 29.700 0.018 0.000 0.761 101 E HN 0.228 nan 8.360 nan 0.000 0.454 102 R N -0.922 119.608 120.500 0.049 0.000 2.799 102 R HA 0.561 4.901 4.340 -0.000 0.000 0.270 102 R C -1.430 174.927 176.300 0.095 0.000 1.010 102 R CA -0.680 55.463 56.100 0.072 0.000 0.916 102 R CB 1.386 31.718 30.300 0.054 0.000 1.228 102 R HN -0.034 nan 8.270 nan 0.000 0.469 103 I N 1.766 122.419 120.570 0.139 0.000 2.468 103 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 103 I C -0.847 175.381 176.117 0.184 0.000 1.039 103 I CA -0.556 60.838 61.300 0.156 0.000 1.074 103 I CB 1.903 39.992 38.000 0.148 0.000 1.228 103 I HN 0.393 nan 8.210 nan 0.000 0.436 104 D N 5.535 126.027 120.400 0.153 0.000 2.268 104 D HA 0.357 4.997 4.640 -0.000 0.000 0.249 104 D C 0.387 176.767 176.300 0.132 0.000 1.008 104 D CA -0.180 53.904 54.000 0.139 0.000 0.939 104 D CB 1.644 42.505 40.800 0.101 0.000 1.170 104 D HN 0.595 nan 8.370 nan 0.000 0.468 105 N N -0.979 117.793 118.700 0.121 0.000 1.771 105 N HA -0.209 4.531 4.740 -0.000 0.000 0.215 105 N C 0.000 175.542 175.510 0.053 0.000 0.901 105 N CA 1.119 54.215 53.050 0.078 0.000 4.070 105 N CB -0.689 37.819 38.487 0.036 0.000 0.698 105 N HN 0.229 nan 8.380 nan 0.000 0.274 106 V N 2.969 122.901 119.914 0.030 0.000 2.406 106 V HA 0.640 4.760 4.120 -0.000 0.000 0.272 106 V C 0.549 176.681 176.094 0.064 0.000 1.043 106 V CA -0.055 62.222 62.300 -0.038 0.000 0.915 106 V CB 0.843 32.549 31.823 -0.196 0.000 0.988 106 V HN 0.308 nan 8.190 nan 0.000 0.466 107 L N 4.546 125.808 121.223 0.065 0.000 5.393 107 L HA 0.045 4.385 4.340 -0.000 0.000 0.225 107 L C -1.291 175.671 176.870 0.152 0.000 1.070 107 L CA -0.532 54.337 54.840 0.047 0.000 0.759 107 L CB 0.357 42.376 42.059 -0.067 0.000 1.357 107 L HN 0.386 nan 8.230 nan 0.000 0.198 108 V N 1.244 121.231 119.914 0.122 0.000 2.735 108 V HA 0.376 4.496 4.120 -0.000 0.000 0.310 108 V C -0.101 176.192 176.094 0.332 0.000 1.061 108 V CA -0.604 61.835 62.300 0.231 0.000 0.913 108 V CB 2.165 34.061 31.823 0.121 0.000 1.005 108 V HN 0.879 nan 8.190 nan 0.000 0.428 109 C N 7.424 126.995 119.300 0.452 0.000 2.651 109 C HA 0.211 4.671 4.460 -0.000 0.000 0.410 109 C C -0.551 174.537 174.990 0.163 0.000 1.372 109 C CA -0.853 58.404 59.018 0.398 0.000 1.707 109 C CB 0.309 28.112 27.740 0.106 0.000 2.501 109 C HN 0.817 nan 8.230 nan 0.000 0.598 110 P HA -0.131 nan 4.420 nan 0.000 0.216 110 P C 0.195 177.445 177.300 -0.083 0.000 1.150 110 P CA 1.139 64.062 63.100 -0.294 0.000 0.843 110 P CB -0.158 31.071 31.700 -0.786 0.000 0.787 111 N N -0.276 118.409 118.700 -0.025 0.000 2.416 111 N HA -0.035 4.704 4.740 -0.000 0.000 0.271 111 N C 1.119 176.767 175.510 0.231 0.000 1.245 111 N CA 0.413 53.558 53.050 0.158 0.000 0.940 111 N CB 0.020 38.657 38.487 0.248 0.000 1.175 111 N HN -0.026 nan 8.380 nan 0.000 0.483 112 S N 2.963 118.792 115.700 0.214 0.000 2.419 112 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 112 S C 1.391 176.137 174.600 0.243 0.000 1.016 112 S CA 0.944 59.297 58.200 0.256 0.000 0.974 112 S CB -0.193 63.068 63.200 0.102 0.000 0.786 112 S HN 0.608 nan 8.310 nan 0.000 0.492 113 N N 0.520 119.297 118.700 0.129 0.000 2.461 113 N HA 0.129 4.869 4.740 -0.000 0.000 0.188 113 N C 0.166 175.685 175.510 0.015 0.000 1.134 113 N CA -0.081 53.013 53.050 0.073 0.000 0.878 113 N CB -0.358 38.164 38.487 0.057 0.000 0.972 113 N HN 0.554 nan 8.380 nan 0.000 0.456 114 C N 0.009 119.273 119.300 -0.061 0.000 2.662 114 C HA 0.103 4.563 4.460 -0.000 0.000 0.420 114 C C 2.227 177.094 174.990 -0.205 0.000 1.314 114 C CA -0.697 58.228 59.018 -0.156 0.000 1.963 114 C CB -0.801 26.769 27.740 -0.285 0.000 2.686 114 C HN 0.442 nan 8.230 nan 0.000 0.609 115 I N 4.212 124.678 120.570 -0.174 0.000 2.493 115 I HA -0.084 4.086 4.170 -0.000 0.000 0.254 115 I C 2.556 178.508 176.117 -0.275 0.000 1.160 115 I CA 2.163 63.349 61.300 -0.191 0.000 1.445 115 I CB -0.310 37.584 38.000 -0.177 0.000 1.086 115 I HN 0.915 nan 8.210 nan 0.000 0.433 116 S N -0.924 114.537 115.700 -0.399 0.000 2.420 116 S HA -0.299 4.171 4.470 -0.000 0.000 0.237 116 S C 1.991 176.512 174.600 -0.132 0.000 1.023 116 S CA 1.606 59.591 58.200 -0.359 0.000 0.991 116 S CB -1.227 61.805 63.200 -0.279 0.000 0.792 116 S HN 0.662 nan 8.310 nan 0.000 0.488 117 H N 1.475 120.500 119.070 -0.074 0.000 2.321 117 H HA 0.123 4.679 4.556 -0.000 0.000 0.300 117 H C 2.398 177.699 175.328 -0.046 0.000 1.087 117 H CA 1.024 57.047 56.048 -0.042 0.000 1.319 117 H CB -0.187 29.559 29.762 -0.027 0.000 1.379 117 H HN 0.615 nan 8.280 nan 0.000 0.501 118 A N 0.171 123.035 122.820 0.073 0.000 2.251 118 A HA 0.041 4.361 4.320 -0.000 0.000 0.209 118 A C 0.477 178.050 177.584 -0.018 0.000 1.187 118 A CA 0.335 52.383 52.037 0.018 0.000 0.823 118 A CB 0.389 19.395 19.000 0.010 0.000 0.846 118 A HN 0.194 nan 8.150 nan 0.000 0.486 119 E N -0.882 119.292 120.200 -0.044 0.000 2.423 119 E HA 0.412 4.762 4.350 -0.000 0.000 0.269 119 E C -2.754 173.812 176.600 -0.057 0.000 0.948 119 E CA -1.995 54.366 56.400 -0.065 0.000 0.802 119 E CB 0.786 30.416 29.700 -0.116 0.000 1.339 119 E HN -0.113 nan 8.360 nan 0.000 0.445 120 P HA 0.225 nan 4.420 nan 0.000 0.214 120 P C -0.456 176.829 177.300 -0.025 0.000 1.807 120 P CA 0.039 63.123 63.100 -0.027 0.000 0.921 120 P CB 0.178 31.867 31.700 -0.018 0.000 1.835 121 V N -0.114 119.773 119.914 -0.044 0.000 2.994 121 V HA 0.476 4.596 4.120 -0.000 0.000 0.318 121 V C -0.052 176.061 176.094 0.031 0.000 1.085 121 V CA -0.574 61.710 62.300 -0.026 0.000 0.998 121 V CB 2.337 34.044 31.823 -0.194 0.000 1.063 121 V HN 0.035 nan 8.190 nan 0.000 0.447 122 S N 2.253 118.008 115.700 0.091 0.000 2.449 122 S HA 0.406 4.876 4.470 -0.000 0.000 0.310 122 S C -0.204 174.491 174.600 0.159 0.000 1.096 122 S CA -0.480 57.779 58.200 0.098 0.000 1.095 122 S CB 1.361 64.609 63.200 0.080 0.000 1.007 122 S HN 0.857 nan 8.310 nan 0.000 0.474 123 S N 2.707 118.503 115.700 0.159 0.000 2.571 123 S HA 0.131 4.601 4.470 -0.000 0.000 0.298 123 S C 0.282 174.975 174.600 0.155 0.000 1.280 123 S CA -0.051 58.264 58.200 0.192 0.000 1.052 123 S CB 0.381 63.746 63.200 0.275 0.000 0.799 123 S HN 0.630 nan 8.310 nan 0.000 0.501 124 S N 1.667 117.392 115.700 0.041 0.000 2.668 124 S HA 0.669 5.139 4.470 -0.000 0.000 0.277 124 S C -1.507 173.043 174.600 -0.084 0.000 1.170 124 S CA -0.679 57.536 58.200 0.026 0.000 0.994 124 S CB 0.225 63.390 63.200 -0.058 0.000 1.051 124 S HN 0.453 nan 8.310 nan 0.000 0.484 125 F N 2.230 122.201 119.950 0.035 0.000 2.546 125 F HA 0.788 5.315 4.527 -0.000 0.000 0.320 125 F C 0.423 176.240 175.800 0.029 0.000 1.076 125 F CA -0.673 57.353 58.000 0.044 0.000 0.928 125 F CB 2.065 41.112 39.000 0.078 0.000 1.189 125 F HN 0.662 nan 8.300 nan 0.000 0.465 126 A N 2.034 124.978 122.820 0.207 0.000 2.305 126 A HA 0.762 5.082 4.320 -0.000 0.000 0.322 126 A C -1.126 176.534 177.584 0.127 0.000 1.187 126 A CA -0.643 51.462 52.037 0.114 0.000 0.825 126 A CB 0.828 19.862 19.000 0.056 0.000 1.164 126 A HN 0.528 nan 8.150 nan 0.000 0.498 127 V N 2.629 122.594 119.914 0.084 0.000 2.439 127 V HA 0.651 4.771 4.120 -0.000 0.000 0.282 127 V C 0.341 176.460 176.094 0.042 0.000 1.039 127 V CA -0.384 61.953 62.300 0.062 0.000 0.913 127 V CB 1.225 33.070 31.823 0.036 0.000 0.983 127 V HN 0.946 nan 8.190 nan 0.000 0.460 128 R N 3.508 124.032 120.500 0.040 0.000 2.522 128 R HA 0.378 4.718 4.340 -0.000 0.000 0.283 128 R C -0.839 175.475 176.300 0.024 0.000 1.074 128 R CA -0.743 55.373 56.100 0.027 0.000 0.925 128 R CB 1.371 31.689 30.300 0.030 0.000 1.205 128 R HN 0.687 nan 8.270 nan 0.000 0.436 129 K N 3.654 124.059 120.400 0.008 0.000 2.219 129 K HA 0.187 4.507 4.320 -0.000 0.000 0.280 129 K C -0.432 176.175 176.600 0.011 0.000 1.104 129 K CA -0.553 55.735 56.287 0.002 0.000 0.925 129 K CB 0.527 33.017 32.500 -0.016 0.000 1.261 129 K HN 0.256 nan 8.250 nan 0.000 0.445 130 R N 3.390 123.906 120.500 0.026 0.000 2.608 130 R HA 0.166 4.506 4.340 -0.000 0.000 0.277 130 R C -0.809 175.505 176.300 0.023 0.000 1.341 130 R CA -0.527 55.587 56.100 0.023 0.000 1.199 130 R CB -0.471 29.845 30.300 0.027 0.000 1.156 130 R HN 0.710 nan 8.270 nan 0.000 0.558 131 A N 3.562 126.389 122.820 0.012 0.000 2.520 131 A HA -0.127 4.193 4.320 -0.000 0.000 0.279 131 A C 0.822 178.415 177.584 0.015 0.000 1.031 131 A CA 1.480 53.522 52.037 0.008 0.000 0.943 131 A CB -0.587 18.415 19.000 0.003 0.000 0.899 131 A HN 1.020 nan 8.150 nan 0.000 0.508 132 N N -0.585 118.128 118.700 0.021 0.000 2.463 132 N HA -0.110 4.630 4.740 -0.000 0.000 0.252 132 N C -0.675 174.871 175.510 0.060 0.000 1.658 132 N CA 0.767 53.835 53.050 0.031 0.000 3.289 132 N CB -0.144 38.360 38.487 0.028 0.000 1.511 132 N HN 0.883 nan 8.380 nan 0.000 1.132 133 D N -0.237 120.208 120.400 0.076 0.000 2.792 133 D HA 0.288 4.928 4.640 -0.000 0.000 0.335 133 D C -1.310 175.058 176.300 0.114 0.000 1.353 133 D CA -0.403 53.698 54.000 0.169 0.000 0.839 133 D CB 0.599 41.531 40.800 0.219 0.000 1.396 133 D HN 0.065 nan 8.370 nan 0.000 0.479 134 I N 0.572 121.270 120.570 0.213 0.000 2.389 134 I HA 0.620 4.789 4.170 -0.000 0.000 0.288 134 I C 0.068 176.328 176.117 0.238 0.000 0.999 134 I CA -0.726 60.650 61.300 0.127 0.000 1.129 134 I CB 1.624 39.582 38.000 -0.071 0.000 1.288 134 I HN 0.609 nan 8.210 nan 0.000 0.444 135 A N 7.713 130.609 122.820 0.127 0.000 2.304 135 A HA 0.841 5.160 4.320 -0.000 0.000 0.301 135 A C -0.669 176.990 177.584 0.125 0.000 1.132 135 A CA -0.377 51.728 52.037 0.114 0.000 0.819 135 A CB 0.590 19.631 19.000 0.069 0.000 1.094 135 A HN 0.703 nan 8.150 nan 0.000 0.492 136 L N 2.230 123.554 121.223 0.169 0.000 2.376 136 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 136 L C 0.077 177.185 176.870 0.397 0.000 0.987 136 L CA -0.493 54.491 54.840 0.240 0.000 0.828 136 L CB 1.725 43.855 42.059 0.118 0.000 1.249 136 L HN 0.688 nan 8.230 nan 0.000 0.409 137 K N 2.663 123.259 120.400 0.326 0.000 2.213 137 K HA 0.297 4.617 4.320 -0.000 0.000 0.270 137 K C -0.778 175.912 176.600 0.149 0.000 1.002 137 K CA -0.450 55.968 56.287 0.218 0.000 0.868 137 K CB 1.675 34.219 32.500 0.073 0.000 1.093 137 K HN 0.684 nan 8.250 nan 0.000 0.454 138 C N 4.984 124.279 119.300 -0.008 0.000 2.637 138 C HA 0.098 4.558 4.460 -0.000 0.000 0.418 138 C C 1.969 176.780 174.990 -0.297 0.000 1.319 138 C CA -0.103 58.632 59.018 -0.473 0.000 1.949 138 C CB -0.126 27.425 27.740 -0.316 0.000 2.639 138 C HN 1.058 nan 8.230 nan 0.000 0.594 139 K N 3.036 123.184 120.400 -0.420 0.000 2.103 139 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 139 K C 0.919 177.233 176.600 -0.477 0.000 1.048 139 K CA 2.178 58.188 56.287 -0.461 0.000 0.930 139 K CB -0.144 31.960 32.500 -0.659 0.000 0.716 139 K HN 0.886 nan 8.250 nan 0.000 0.444 140 Y N 0.176 120.385 120.300 -0.153 0.000 2.159 140 Y HA -0.141 4.409 4.550 -0.000 0.000 0.285 140 Y C 2.785 178.633 175.900 -0.087 0.000 1.106 140 Y CA 1.115 59.148 58.100 -0.113 0.000 1.095 140 Y CB -0.873 37.508 38.460 -0.131 0.000 1.015 140 Y HN 0.343 nan 8.280 nan 0.000 0.491 141 C N -0.382 118.971 119.300 0.089 0.000 2.514 141 C HA 0.159 4.619 4.460 -0.000 0.000 0.271 141 C C 0.975 175.972 174.990 0.012 0.000 1.399 141 C CA 0.194 59.242 59.018 0.050 0.000 1.765 141 C CB -1.144 26.637 27.740 0.069 0.000 1.893 141 C HN 0.692 nan 8.230 nan 0.000 0.531 142 E N -0.282 119.905 120.200 -0.021 0.000 3.070 142 E HA -0.160 4.190 4.350 -0.000 0.000 0.285 142 E C -0.627 175.940 176.600 -0.055 0.000 0.972 142 E CA 0.628 57.002 56.400 -0.044 0.000 0.915 142 E CB -0.871 28.804 29.700 -0.042 0.000 1.466 142 E HN 0.681 nan 8.360 nan 0.000 0.432 143 K N 1.263 121.636 120.400 -0.045 0.000 2.174 143 K HA 0.296 4.616 4.320 -0.000 0.000 0.275 143 K C 0.054 176.441 176.600 -0.354 0.000 1.015 143 K CA -0.155 55.996 56.287 -0.226 0.000 0.933 143 K CB 1.191 33.514 32.500 -0.295 0.000 1.025 143 K HN 0.148 nan 8.250 nan 0.000 0.463 144 E N 2.573 122.491 120.200 -0.471 0.000 2.156 144 E HA 0.361 4.710 4.350 -0.000 0.000 0.279 144 E C -1.188 175.101 176.600 -0.518 0.000 0.965 144 E CA -0.441 55.776 56.400 -0.305 0.000 0.789 144 E CB 0.554 30.165 29.700 -0.150 0.000 1.098 144 E HN 0.250 nan 8.360 nan 0.000 0.397 145 F N 1.231 121.234 119.950 0.089 0.000 2.588 145 F HA 0.264 4.791 4.527 -0.000 0.000 0.314 145 F C 0.485 176.284 175.800 -0.002 0.000 1.069 145 F CA -1.069 56.956 58.000 0.043 0.000 0.931 145 F CB 1.720 40.750 39.000 0.050 0.000 1.260 145 F HN 0.275 nan 8.300 nan 0.000 0.465 146 S N 1.150 116.937 115.700 0.145 0.000 2.568 146 S HA -0.007 4.463 4.470 -0.000 0.000 0.282 146 S C 1.441 175.967 174.600 -0.123 0.000 1.338 146 S CA -0.343 57.839 58.200 -0.031 0.000 1.045 146 S CB 0.219 63.350 63.200 -0.114 0.000 0.873 146 S HN 0.817 nan 8.310 nan 0.000 0.516 147 H N 3.685 122.757 119.070 0.004 0.000 2.489 147 H HA -0.072 4.484 4.556 -0.000 0.000 0.293 147 H C 1.378 176.670 175.328 -0.061 0.000 1.066 147 H CA 1.908 57.924 56.048 -0.053 0.000 1.305 147 H CB -0.691 29.023 29.762 -0.080 0.000 1.386 147 H HN 0.725 nan 8.280 nan 0.000 0.551 148 N N 0.397 118.744 118.700 -0.589 0.000 2.250 148 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 148 N C 2.027 177.453 175.510 -0.139 0.000 1.017 148 N CA 0.970 53.860 53.050 -0.266 0.000 0.866 148 N CB 0.269 38.600 38.487 -0.259 0.000 0.985 148 N HN 0.032 nan 8.380 nan 0.000 0.429 149 V N 0.433 120.272 119.914 -0.125 0.000 2.490 149 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 149 V C 1.948 177.972 176.094 -0.117 0.000 1.061 149 V CA 1.266 63.520 62.300 -0.076 0.000 1.064 149 V CB -0.357 31.461 31.823 -0.008 0.000 0.670 149 V HN 0.174 nan 8.190 nan 0.000 0.461 150 V N -0.768 119.061 119.914 -0.142 0.000 2.535 150 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 150 V C 2.178 178.193 176.094 -0.132 0.000 1.045 150 V CA 1.123 63.302 62.300 -0.201 0.000 1.058 150 V CB -0.409 31.223 31.823 -0.318 0.000 0.689 150 V HN 0.411 nan 8.190 nan 0.000 0.461 151 L N 0.196 121.370 121.223 -0.082 0.000 2.275 151 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 151 L C 2.569 179.445 176.870 0.010 0.000 1.119 151 L CA 1.289 56.124 54.840 -0.008 0.000 0.790 151 L CB -0.565 41.508 42.059 0.023 0.000 0.919 151 L HN 0.392 nan 8.230 nan 0.000 0.443 152 A N -0.622 122.187 122.820 -0.019 0.000 1.850 152 A HA 0.021 4.341 4.320 -0.000 0.000 0.212 152 A C 0.846 178.412 177.584 -0.030 0.000 1.208 152 A CA 1.241 53.270 52.037 -0.013 0.000 0.609 152 A CB -0.118 18.871 19.000 -0.019 0.000 0.860 152 A HN 0.567 nan 8.150 nan 0.000 0.448 153 N N 0.000 118.666 118.700 -0.057 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.006 53.050 -0.074 0.000 0.885 153 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667