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 2ddb_1_D DATA FIRST_RESID 2 DATA SEQUENCE KKNYQKEIVD KHNALRRSVK PTARNMLQMK WNSHAAQNAK RWADRcTFAH DATA SEQUENCE SPPNTRTVGK LRcGENIFMS SQPFPWSGVV QAWYDEIKNF VYGIGAKPPG DATA SEQUENCE SVIGHYTQVV WYKSHLIGcA SAKcSSSKYL YVcQYcPAGN IRGSIATPYK DATA SEQUENCE SGPPcADcPS AcVNRLcTNP cNYNNDFSNc KSLAKKSKcQ TEWIKKKcPA DATA SEQUENCE ScFcHNKII 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.630 176.600 0.051 0.000 0.988 2 K CA 0.000 56.333 56.287 0.076 0.000 0.838 2 K CB 0.000 32.548 32.500 0.080 0.000 1.064 3 K N 1.741 122.166 120.400 0.042 0.000 4.183 3 K HA 0.240 4.560 4.320 -0.000 0.000 0.171 3 K C -0.159 176.446 176.600 0.009 0.000 1.146 3 K CA -0.406 55.887 56.287 0.010 0.000 1.795 3 K CB -0.360 32.130 32.500 -0.015 0.000 2.483 3 K HN 0.584 nan 8.250 nan 0.000 0.523 4 N N -0.093 118.582 118.700 -0.042 0.000 2.487 4 N HA 0.019 4.759 4.740 -0.000 0.000 0.292 4 N C 0.931 176.379 175.510 -0.104 0.000 1.108 4 N CA -0.741 52.273 53.050 -0.059 0.000 0.956 4 N CB 0.678 39.076 38.487 -0.148 0.000 1.176 4 N HN 0.499 nan 8.380 nan 0.000 0.484 5 Y N 0.586 120.835 120.300 -0.086 0.000 2.151 5 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 5 Y C 1.673 177.379 175.900 -0.324 0.000 1.166 5 Y CA 1.298 59.344 58.100 -0.091 0.000 1.163 5 Y CB -0.776 37.702 38.460 0.030 0.000 0.974 5 Y HN 0.617 nan 8.280 nan 0.000 0.511 6 Q N 0.979 119.979 119.800 -1.334 0.000 2.030 6 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 6 Q C 2.363 177.967 176.000 -0.659 0.000 0.986 6 Q CA 2.131 57.035 55.803 -1.498 0.000 0.843 6 Q CB -0.325 27.234 28.738 -1.966 0.000 0.904 6 Q HN 0.617 nan 8.270 nan 0.000 0.420 7 K N 0.993 121.124 120.400 -0.449 0.000 2.103 7 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 7 K C 2.024 178.568 176.600 -0.093 0.000 1.048 7 K CA 1.452 57.615 56.287 -0.207 0.000 0.930 7 K CB -0.003 32.402 32.500 -0.157 0.000 0.716 7 K HN 0.200 nan 8.250 nan 0.000 0.444 8 E N 0.604 120.759 120.200 -0.073 0.000 2.051 8 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 8 E C 2.024 178.678 176.600 0.091 0.000 0.991 8 E CA 1.424 57.846 56.400 0.036 0.000 0.799 8 E CB -0.083 29.683 29.700 0.110 0.000 0.748 8 E HN 0.355 nan 8.360 nan 0.000 0.449 9 I N 0.492 121.102 120.570 0.067 0.000 2.142 9 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 9 I C 2.467 178.752 176.117 0.281 0.000 1.078 9 I CA 0.901 62.312 61.300 0.186 0.000 1.343 9 I CB -0.298 37.749 38.000 0.080 0.000 1.046 9 I HN 0.064 nan 8.210 nan 0.000 0.405 10 V N 0.766 120.785 119.914 0.175 0.000 2.295 10 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 10 V C 2.066 178.249 176.094 0.149 0.000 1.049 10 V CA 2.036 64.433 62.300 0.161 0.000 1.024 10 V CB -0.728 31.171 31.823 0.126 0.000 0.648 10 V HN 0.378 nan 8.190 nan 0.000 0.447 11 D N -0.117 120.341 120.400 0.096 0.000 2.149 11 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 11 D C 2.147 178.498 176.300 0.085 0.000 0.990 11 D CA 1.311 55.354 54.000 0.071 0.000 0.839 11 D CB -0.225 40.597 40.800 0.037 0.000 0.948 11 D HN 0.290 nan 8.370 nan 0.000 0.460 12 K N 0.144 120.611 120.400 0.111 0.000 2.001 12 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 12 K C 1.916 178.557 176.600 0.068 0.000 1.048 12 K CA 1.424 57.754 56.287 0.072 0.000 0.932 12 K CB -0.578 31.967 32.500 0.074 0.000 0.715 12 K HN 0.214 nan 8.250 nan 0.000 0.437 13 H N 0.047 119.183 119.070 0.109 0.000 2.319 13 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 13 H C 1.747 177.125 175.328 0.083 0.000 1.092 13 H CA 2.064 58.194 56.048 0.136 0.000 1.302 13 H CB -0.120 29.753 29.762 0.185 0.000 1.373 13 H HN 0.279 nan 8.280 nan 0.000 0.497 14 N N 0.075 118.894 118.700 0.198 0.000 2.223 14 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 14 N C 1.929 177.469 175.510 0.051 0.000 1.016 14 N CA 1.033 54.149 53.050 0.110 0.000 0.863 14 N CB -0.373 38.166 38.487 0.088 0.000 0.983 14 N HN 0.408 nan 8.380 nan 0.000 0.429 15 A N 0.832 123.670 122.820 0.030 0.000 1.933 15 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 15 A C 2.340 179.892 177.584 -0.054 0.000 1.175 15 A CA 0.882 52.911 52.037 -0.014 0.000 0.628 15 A CB -0.546 18.440 19.000 -0.023 0.000 0.814 15 A HN 0.206 nan 8.150 nan 0.000 0.444 16 L N -1.433 119.740 121.223 -0.083 0.000 2.095 16 L HA -0.077 4.263 4.340 -0.000 0.000 0.204 16 L C 2.782 179.625 176.870 -0.044 0.000 1.080 16 L CA 1.038 55.771 54.840 -0.178 0.000 0.759 16 L CB -0.414 41.440 42.059 -0.342 0.000 0.914 16 L HN 0.285 nan 8.230 nan 0.000 0.439 17 R N 0.401 120.913 120.500 0.020 0.000 2.105 17 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 17 R C 2.332 178.607 176.300 -0.042 0.000 1.135 17 R CA 1.672 57.786 56.100 0.023 0.000 0.967 17 R CB -0.323 30.020 30.300 0.072 0.000 0.861 17 R HN 0.439 nan 8.270 nan 0.000 0.442 18 R N 0.175 120.657 120.500 -0.029 0.000 2.240 18 R HA 0.047 4.387 4.340 -0.000 0.000 0.203 18 R C 1.054 177.326 176.300 -0.047 0.000 1.011 18 R CA 1.444 57.519 56.100 -0.042 0.000 1.007 18 R CB 0.182 30.470 30.300 -0.021 0.000 0.911 18 R HN 0.056 nan 8.270 nan 0.000 0.468 19 S N 0.617 116.295 115.700 -0.037 0.000 2.554 19 S HA 0.160 4.629 4.470 -0.000 0.000 0.226 19 S C 0.712 175.321 174.600 0.016 0.000 0.980 19 S CA -0.257 57.932 58.200 -0.018 0.000 0.939 19 S CB 0.220 63.408 63.200 -0.020 0.000 0.832 19 S HN 0.251 nan 8.310 nan 0.000 0.486 20 V N 0.426 120.342 119.914 0.004 0.000 2.617 20 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 20 V C 0.094 176.223 176.094 0.058 0.000 1.040 20 V CA -0.148 62.192 62.300 0.067 0.000 1.149 20 V CB 0.274 32.042 31.823 -0.091 0.000 0.914 20 V HN 0.179 nan 8.190 nan 0.000 0.487 21 K N 6.503 126.994 120.400 0.151 0.000 2.358 21 K HA 0.575 4.895 4.320 -0.000 0.000 0.260 21 K C -2.292 174.410 176.600 0.170 0.000 0.956 21 K CA -1.964 54.393 56.287 0.117 0.000 0.834 21 K CB 1.950 34.510 32.500 0.101 0.000 1.102 21 K HN 0.832 nan 8.250 nan 0.000 0.431 22 P HA 0.094 nan 4.420 nan 0.000 0.272 22 P C -0.337 176.982 177.300 0.031 0.000 1.240 22 P CA -0.250 62.852 63.100 0.003 0.000 0.791 22 P CB 0.169 31.786 31.700 -0.138 0.000 0.978 23 T N -1.882 112.662 114.554 -0.016 0.000 2.900 23 T HA 0.486 4.836 4.350 -0.000 0.000 0.307 23 T C 0.243 174.901 174.700 -0.070 0.000 1.065 23 T CA -0.707 61.355 62.100 -0.063 0.000 1.105 23 T CB 0.345 69.186 68.868 -0.044 0.000 0.979 23 T HN 0.592 nan 8.240 nan 0.000 0.544 24 A N 1.810 124.515 122.820 -0.191 0.000 2.312 24 A HA 0.582 4.902 4.320 -0.000 0.000 0.326 24 A C 1.110 178.658 177.584 -0.060 0.000 1.172 24 A CA -1.079 50.860 52.037 -0.163 0.000 0.821 24 A CB 0.986 19.694 19.000 -0.487 0.000 1.166 24 A HN 0.949 nan 8.150 nan 0.000 0.493 25 R N 0.607 121.105 120.500 -0.003 0.000 2.223 25 R HA 0.022 4.362 4.340 -0.000 0.000 0.198 25 R C 0.092 176.385 176.300 -0.012 0.000 0.984 25 R CA 1.012 57.105 56.100 -0.012 0.000 1.018 25 R CB 0.211 30.506 30.300 -0.010 0.000 0.945 25 R HN 0.829 nan 8.270 nan 0.000 0.479 26 N N -0.128 118.569 118.700 -0.005 0.000 2.466 26 N HA 0.025 4.765 4.740 -0.000 0.000 0.272 26 N C -0.637 174.939 175.510 0.111 0.000 1.455 26 N CA -0.325 52.739 53.050 0.024 0.000 0.875 26 N CB 0.195 38.647 38.487 -0.059 0.000 1.372 26 N HN -0.047 nan 8.380 nan 0.000 0.492 27 M N 1.684 121.315 119.600 0.053 0.000 2.156 27 M HA 0.351 4.831 4.480 -0.000 0.000 0.345 27 M C -0.818 175.522 176.300 0.067 0.000 1.398 27 M CA -0.314 55.023 55.300 0.061 0.000 1.148 27 M CB 0.269 32.835 32.600 -0.057 0.000 1.663 27 M HN 0.127 nan 8.290 nan 0.000 0.464 28 L N 4.051 125.335 121.223 0.102 0.000 2.426 28 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 28 L C 0.585 177.507 176.870 0.086 0.000 1.169 28 L CA -0.172 54.717 54.840 0.081 0.000 0.836 28 L CB 0.644 42.756 42.059 0.087 0.000 1.112 28 L HN 0.641 nan 8.230 nan 0.000 0.465 29 Q N 2.695 122.536 119.800 0.069 0.000 2.311 29 Q HA 0.203 4.543 4.340 -0.000 0.000 0.272 29 Q C -0.578 175.485 176.000 0.105 0.000 1.012 29 Q CA -0.027 55.821 55.803 0.074 0.000 0.891 29 Q CB 0.855 29.625 28.738 0.052 0.000 1.201 29 Q HN 0.519 nan 8.270 nan 0.000 0.391 30 M N 3.706 123.365 119.600 0.098 0.000 2.288 30 M HA 0.320 4.800 4.480 -0.000 0.000 0.334 30 M C -0.421 175.917 176.300 0.064 0.000 1.150 30 M CA 0.056 55.402 55.300 0.077 0.000 1.118 30 M CB 1.128 33.755 32.600 0.045 0.000 1.501 30 M HN 0.548 nan 8.290 nan 0.000 0.462 31 K N 1.032 121.455 120.400 0.039 0.000 2.512 31 K HA 0.321 4.641 4.320 -0.000 0.000 0.263 31 K C -1.635 174.990 176.600 0.041 0.000 0.966 31 K CA -0.936 55.390 56.287 0.065 0.000 0.851 31 K CB 1.625 34.171 32.500 0.077 0.000 1.395 31 K HN 0.735 nan 8.250 nan 0.000 0.440 32 W N 3.268 124.509 121.300 -0.098 0.000 2.216 32 W HA 0.148 4.808 4.660 -0.000 0.000 0.326 32 W C -0.821 175.640 176.519 -0.095 0.000 1.319 32 W CA 0.269 57.540 57.345 -0.124 0.000 1.213 32 W CB 1.056 30.433 29.460 -0.138 0.000 1.171 32 W HN 0.696 nan 8.180 nan 0.000 0.557 33 N N 3.164 121.565 118.700 -0.499 0.000 2.354 33 N HA 0.033 4.773 4.740 -0.000 0.000 0.287 33 N C 0.169 175.492 175.510 -0.312 0.000 1.016 33 N CA -0.054 52.827 53.050 -0.283 0.000 0.871 33 N CB 2.240 40.561 38.487 -0.277 0.000 1.299 33 N HN 0.404 nan 8.380 nan 0.000 0.482 34 S N 1.850 117.556 115.700 0.010 0.000 2.414 34 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 34 S C 1.575 176.232 174.600 0.095 0.000 1.022 34 S CA 0.789 59.065 58.200 0.126 0.000 0.958 34 S CB -0.316 62.985 63.200 0.168 0.000 0.797 34 S HN 0.650 nan 8.310 nan 0.000 0.493 35 H N 1.855 120.896 119.070 -0.049 0.000 2.321 35 H HA 0.110 4.666 4.556 -0.000 0.000 0.300 35 H C 2.207 177.484 175.328 -0.085 0.000 1.087 35 H CA 1.700 57.718 56.048 -0.051 0.000 1.319 35 H CB -0.858 28.870 29.762 -0.057 0.000 1.379 35 H HN 0.429 nan 8.280 nan 0.000 0.501 36 A N 0.886 123.662 122.820 -0.072 0.000 1.883 36 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 36 A C 2.746 180.240 177.584 -0.149 0.000 1.186 36 A CA 2.217 54.132 52.037 -0.204 0.000 0.624 36 A CB -1.252 17.535 19.000 -0.356 0.000 0.822 36 A HN 0.548 nan 8.150 nan 0.000 0.444 37 A N -0.985 121.726 122.820 -0.182 0.000 1.933 37 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 37 A C 2.117 179.773 177.584 0.121 0.000 1.175 37 A CA 1.783 53.801 52.037 -0.032 0.000 0.628 37 A CB -0.513 18.574 19.000 0.144 0.000 0.814 37 A HN 0.667 nan 8.150 nan 0.000 0.444 38 Q N -0.536 119.341 119.800 0.128 0.000 2.123 38 Q HA -0.104 4.236 4.340 -0.000 0.000 0.199 38 Q C 1.834 177.920 176.000 0.143 0.000 0.966 38 Q CA 1.197 57.087 55.803 0.144 0.000 0.845 38 Q CB -0.115 28.700 28.738 0.129 0.000 0.907 38 Q HN 0.628 nan 8.270 nan 0.000 0.439 39 N N 0.690 119.469 118.700 0.133 0.000 2.084 39 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 39 N C 1.687 177.284 175.510 0.146 0.000 1.030 39 N CA 1.407 54.524 53.050 0.112 0.000 0.849 39 N CB -0.337 38.166 38.487 0.026 0.000 1.012 39 N HN 0.219 nan 8.380 nan 0.000 0.423 40 A N 1.196 124.091 122.820 0.125 0.000 1.940 40 A HA -0.182 4.137 4.320 -0.000 0.000 0.219 40 A C 2.228 179.963 177.584 0.253 0.000 1.176 40 A CA 1.723 53.878 52.037 0.196 0.000 0.631 40 A CB -0.393 18.692 19.000 0.142 0.000 0.814 40 A HN 0.171 nan 8.150 nan 0.000 0.446 41 K N 0.103 120.626 120.400 0.205 0.000 2.025 41 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 41 K C 2.095 178.791 176.600 0.161 0.000 1.049 41 K CA 1.580 57.974 56.287 0.179 0.000 0.933 41 K CB -0.366 32.227 32.500 0.156 0.000 0.714 41 K HN 0.458 nan 8.250 nan 0.000 0.438 42 R N -1.015 119.590 120.500 0.174 0.000 2.105 42 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 42 R C 2.222 178.658 176.300 0.228 0.000 1.135 42 R CA 1.639 57.841 56.100 0.170 0.000 0.967 42 R CB -0.428 29.974 30.300 0.171 0.000 0.861 42 R HN 0.468 nan 8.270 nan 0.000 0.442 43 W N 0.751 122.094 121.300 0.072 0.000 2.413 43 W HA -0.113 4.547 4.660 -0.000 0.000 0.315 43 W C 2.067 178.639 176.519 0.088 0.000 1.186 43 W CA 1.141 58.533 57.345 0.077 0.000 1.326 43 W CB -0.206 29.307 29.460 0.089 0.000 1.153 43 W HN 0.135 nan 8.180 nan 0.000 0.489 44 A N 0.906 123.783 122.820 0.095 0.000 1.917 44 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 44 A C 1.509 179.026 177.584 -0.110 0.000 1.182 44 A CA 2.346 54.376 52.037 -0.013 0.000 0.633 44 A CB -1.161 17.915 19.000 0.126 0.000 0.819 44 A HN 0.295 nan 8.150 nan 0.000 0.448 45 D N -0.753 119.612 120.400 -0.059 0.000 2.309 45 D HA -0.081 4.559 4.640 -0.000 0.000 0.212 45 D C 1.930 178.151 176.300 -0.131 0.000 0.968 45 D CA 0.729 54.686 54.000 -0.073 0.000 0.882 45 D CB -0.278 40.510 40.800 -0.019 0.000 0.918 45 D HN 0.487 nan 8.370 nan 0.000 0.503 46 R N -0.616 119.747 120.500 -0.228 0.000 2.276 46 R HA 0.062 4.402 4.340 -0.000 0.000 0.203 46 R C 0.627 176.747 176.300 -0.301 0.000 1.017 46 R CA 0.060 55.988 56.100 -0.286 0.000 1.010 46 R CB -0.124 29.918 30.300 -0.430 0.000 0.900 46 R HN 0.006 nan 8.270 nan 0.000 0.469 47 c N 1.420 119.845 118.600 -0.292 0.000 4.167 47 c HA -0.127 4.443 4.570 -0.000 0.000 0.302 47 c C -0.132 173.843 174.090 -0.191 0.000 1.384 47 c CA 0.614 56.819 56.329 -0.207 0.000 2.041 47 c CB -2.603 39.815 42.510 -0.153 0.000 1.303 47 c HN 0.399 nan 8.230 nan 0.000 0.718 48 T N 0.828 115.208 114.554 -0.291 0.000 2.809 48 T HA 0.436 4.786 4.350 -0.000 0.000 0.284 48 T C -0.424 174.273 174.700 -0.006 0.000 0.992 48 T CA -0.229 61.770 62.100 -0.170 0.000 0.957 48 T CB 0.900 69.612 68.868 -0.260 0.000 0.942 48 T HN 0.180 nan 8.240 nan 0.000 0.439 49 F N 4.525 124.454 119.950 -0.034 0.000 2.509 49 F HA 0.593 5.120 4.527 -0.000 0.000 0.350 49 F C 0.298 176.159 175.800 0.102 0.000 1.220 49 F CA -0.776 57.249 58.000 0.041 0.000 1.151 49 F CB -0.977 38.032 39.000 0.015 0.000 1.379 49 F HN 0.766 nan 8.300 nan 0.000 0.610 50 A N 3.821 126.594 122.820 -0.080 0.000 2.549 50 A HA 0.341 4.661 4.320 -0.000 0.000 0.291 50 A C -1.379 176.297 177.584 0.154 0.000 1.034 50 A CA -0.886 51.113 52.037 -0.064 0.000 0.655 50 A CB 0.618 19.694 19.000 0.127 0.000 1.299 50 A HN 0.489 nan 8.150 nan 0.000 0.427 51 H N 1.417 120.511 119.070 0.040 0.000 2.815 51 H HA 0.364 4.920 4.556 -0.000 0.000 0.350 51 H C 1.109 176.165 175.328 -0.454 0.000 1.080 51 H CA 1.167 57.147 56.048 -0.115 0.000 1.433 51 H CB 1.159 30.828 29.762 -0.156 0.000 1.432 51 H HN 0.822 nan 8.280 nan 0.000 0.592 52 S N 3.740 118.880 115.700 -0.934 0.000 2.576 52 S HA 0.209 4.679 4.470 -0.000 0.000 0.276 52 S C -2.586 171.599 174.600 -0.692 0.000 1.339 52 S CA -1.451 55.769 58.200 -1.634 0.000 1.039 52 S CB 0.852 63.075 63.200 -1.629 0.000 0.902 52 S HN 0.329 nan 8.310 nan 0.000 0.516 53 P HA 0.187 nan 4.420 nan 0.000 0.265 53 P C -2.001 175.154 177.300 -0.242 0.000 1.193 53 P CA -1.182 61.756 63.100 -0.269 0.000 0.765 53 P CB -0.071 31.529 31.700 -0.168 0.000 0.823 54 P HA -0.175 nan 4.420 nan 0.000 0.222 54 P C 0.868 178.081 177.300 -0.144 0.000 1.147 54 P CA 1.354 64.346 63.100 -0.180 0.000 0.790 54 P CB -0.400 31.204 31.700 -0.159 0.000 0.780 55 N N -1.068 117.562 118.700 -0.116 0.000 2.459 55 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 55 N C 1.263 176.727 175.510 -0.076 0.000 1.046 55 N CA 1.416 54.416 53.050 -0.084 0.000 0.904 55 N CB -1.269 37.183 38.487 -0.058 0.000 0.964 55 N HN 0.109 nan 8.380 nan 0.000 0.444 56 T N -2.020 112.476 114.554 -0.098 0.000 3.100 56 T HA 0.052 4.402 4.350 -0.000 0.000 0.253 56 T C 0.791 175.440 174.700 -0.084 0.000 1.118 56 T CA -0.339 61.720 62.100 -0.069 0.000 1.058 56 T CB -0.213 68.612 68.868 -0.071 0.000 0.953 56 T HN 0.469 nan 8.240 nan 0.000 0.515 57 R N 1.513 121.935 120.500 -0.131 0.000 2.886 57 R HA 0.384 4.723 4.340 -0.000 0.000 0.306 57 R C -0.635 175.557 176.300 -0.180 0.000 1.300 57 R CA -0.666 55.343 56.100 -0.152 0.000 1.441 57 R CB -0.112 30.091 30.300 -0.162 0.000 1.328 57 R HN 0.285 nan 8.270 nan 0.000 0.629 58 T N -2.041 112.398 114.554 -0.192 0.000 2.829 58 T HA 0.426 4.776 4.350 -0.000 0.000 0.280 58 T C -0.087 174.393 174.700 -0.366 0.000 0.999 58 T CA -0.756 61.217 62.100 -0.211 0.000 0.983 58 T CB 2.118 70.907 68.868 -0.133 0.000 0.968 58 T HN 0.038 nan 8.240 nan 0.000 0.446 59 V N 4.445 124.146 119.914 -0.356 0.000 2.259 59 V HA 0.551 4.671 4.120 -0.000 0.000 0.267 59 V C 1.595 177.582 176.094 -0.177 0.000 1.051 59 V CA 0.534 62.554 62.300 -0.466 0.000 0.830 59 V CB -0.291 31.318 31.823 -0.357 0.000 1.080 59 V HN 1.394 nan 8.190 nan 0.000 0.467 60 G N 5.634 114.393 108.800 -0.069 0.000 3.133 60 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.357 60 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.357 60 G C 1.370 176.256 174.900 -0.023 0.000 1.229 60 G CA 1.080 46.190 45.100 0.017 0.000 1.018 60 G HN 0.674 nan 8.290 nan 0.000 0.635 61 K N 1.139 121.525 120.400 -0.024 0.000 2.103 61 K HA 0.165 4.485 4.320 -0.000 0.000 0.204 61 K C 1.553 178.126 176.600 -0.045 0.000 1.052 61 K CA 0.889 57.163 56.287 -0.023 0.000 0.945 61 K CB -0.226 32.270 32.500 -0.007 0.000 0.722 61 K HN 0.530 nan 8.250 nan 0.000 0.443 62 L N 1.881 123.062 121.223 -0.071 0.000 2.343 62 L HA 0.358 4.698 4.340 -0.000 0.000 0.275 62 L C 0.518 177.319 176.870 -0.115 0.000 1.056 62 L CA -0.952 53.837 54.840 -0.085 0.000 0.804 62 L CB 1.558 43.560 42.059 -0.094 0.000 1.203 62 L HN 0.056 nan 8.230 nan 0.000 0.440 63 R N 1.442 121.876 120.500 -0.109 0.000 2.308 63 R HA 0.408 4.748 4.340 -0.000 0.000 0.305 63 R C -1.344 174.868 176.300 -0.148 0.000 1.053 63 R CA -0.432 55.591 56.100 -0.129 0.000 0.957 63 R CB 0.873 31.101 30.300 -0.120 0.000 1.022 63 R HN 0.672 nan 8.270 nan 0.000 0.461 64 c N 3.407 121.910 118.600 -0.163 0.000 2.376 64 c HA 0.572 5.142 4.570 -0.000 0.000 0.335 64 c C 1.156 175.151 174.090 -0.158 0.000 1.229 64 c CA -0.673 55.562 56.329 -0.157 0.000 1.867 64 c CB 1.013 43.421 42.510 -0.169 0.000 2.319 64 c HN 0.982 nan 8.230 nan 0.000 0.515 65 G N 0.884 109.601 108.800 -0.140 0.000 2.535 65 G HA2 0.548 4.508 3.960 -0.000 0.000 0.282 65 G HA3 0.548 4.508 3.960 -0.000 0.000 0.282 65 G C -0.994 173.883 174.900 -0.038 0.000 1.350 65 G CA -0.041 44.956 45.100 -0.172 0.000 1.039 65 G HN 0.833 nan 8.290 nan 0.000 0.509 66 E N -1.218 118.954 120.200 -0.047 0.000 2.388 66 E HA 0.180 4.530 4.350 -0.000 0.000 0.289 66 E C -1.484 175.209 176.600 0.155 0.000 0.944 66 E CA -0.510 55.960 56.400 0.118 0.000 0.792 66 E CB 1.265 31.025 29.700 0.101 0.000 1.239 66 E HN 0.549 nan 8.360 nan 0.000 0.412 67 N N 4.101 122.891 118.700 0.149 0.000 2.362 67 N HA 0.540 5.280 4.740 -0.000 0.000 0.298 67 N C -0.777 174.792 175.510 0.098 0.000 1.048 67 N CA -0.632 52.313 53.050 -0.174 0.000 0.858 67 N CB 1.593 39.361 38.487 -1.199 0.000 1.218 67 N HN 0.354 nan 8.380 nan 0.000 0.488 68 I N -0.777 119.992 120.570 0.332 0.000 2.569 68 I HA 0.690 4.860 4.170 -0.000 0.000 0.296 68 I C -1.503 175.208 176.117 0.991 0.000 1.028 68 I CA -0.917 60.773 61.300 0.650 0.000 1.082 68 I CB 1.743 39.950 38.000 0.345 0.000 1.264 68 I HN 0.388 nan 8.210 nan 0.000 0.429 69 F N 6.461 126.903 119.950 0.820 0.000 2.581 69 F HA 0.717 5.244 4.527 -0.000 0.000 0.311 69 F C -1.407 174.564 175.800 0.285 0.000 1.113 69 F CA -0.689 57.592 58.000 0.468 0.000 0.935 69 F CB 2.256 41.288 39.000 0.053 0.000 1.232 69 F HN 0.661 nan 8.300 nan 0.000 0.445 70 M N 5.432 124.549 119.600 -0.805 0.000 2.464 70 M HA 0.676 5.156 4.480 -0.000 0.000 0.308 70 M C -1.474 174.264 176.300 -0.936 0.000 1.127 70 M CA -0.265 54.595 55.300 -0.733 0.000 0.913 70 M CB 1.987 33.993 32.600 -0.990 0.000 1.689 70 M HN 0.771 nan 8.290 nan 0.000 0.445 71 S N 0.983 116.463 115.700 -0.366 0.000 2.618 71 S HA 0.511 4.981 4.470 -0.000 0.000 0.277 71 S C 0.060 174.733 174.600 0.123 0.000 1.138 71 S CA -0.237 57.887 58.200 -0.126 0.000 0.844 71 S CB 1.623 64.927 63.200 0.174 0.000 1.127 71 S HN 0.758 nan 8.310 nan 0.000 0.474 72 S N -0.295 115.476 115.700 0.117 0.000 2.548 72 S HA 0.204 4.674 4.470 -0.000 0.000 0.215 72 S C 0.208 174.934 174.600 0.211 0.000 0.976 72 S CA -0.231 58.066 58.200 0.163 0.000 0.908 72 S CB -0.274 62.961 63.200 0.058 0.000 0.781 72 S HN 0.665 nan 8.310 nan 0.000 0.519 73 Q N 1.897 121.725 119.800 0.047 0.000 2.345 73 Q HA 0.540 4.880 4.340 -0.000 0.000 0.268 73 Q C -3.005 172.605 176.000 -0.651 0.000 1.054 73 Q CA -2.608 53.016 55.803 -0.299 0.000 0.835 73 Q CB 1.588 30.102 28.738 -0.374 0.000 1.339 73 Q HN 0.153 nan 8.270 nan 0.000 0.447 74 P HA 0.285 nan 4.420 nan 0.000 0.275 74 P C -0.968 175.933 177.300 -0.665 0.000 1.228 74 P CA 0.004 62.584 63.100 -0.865 0.000 0.786 74 P CB 0.475 31.678 31.700 -0.828 0.000 0.927 75 F N 1.604 121.425 119.950 -0.215 0.000 2.563 75 F HA 0.414 4.941 4.527 -0.000 0.000 0.316 75 F C -1.738 173.885 175.800 -0.295 0.000 1.076 75 F CA -2.190 55.640 58.000 -0.282 0.000 0.921 75 F CB 1.398 40.163 39.000 -0.391 0.000 1.209 75 F HN 0.191 nan 8.300 nan 0.000 0.462 76 P HA -0.052 nan 4.420 nan 0.000 0.269 76 P C 0.372 177.631 177.300 -0.068 0.000 1.209 76 P CA 0.022 63.120 63.100 -0.004 0.000 0.776 76 P CB 0.712 32.432 31.700 0.033 0.000 0.876 77 W N 1.561 122.880 121.300 0.032 0.000 2.325 77 W HA -0.243 4.417 4.660 -0.000 0.000 0.299 77 W C 2.755 179.215 176.519 -0.098 0.000 1.215 77 W CA 2.078 59.427 57.345 0.006 0.000 1.244 77 W CB -0.852 28.711 29.460 0.171 0.000 1.140 77 W HN 0.435 nan 8.180 nan 0.000 0.523 78 S N -0.694 115.105 115.700 0.165 0.000 2.382 78 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 78 S C 2.025 176.568 174.600 -0.096 0.000 1.027 78 S CA 1.316 59.544 58.200 0.047 0.000 0.991 78 S CB -1.278 61.949 63.200 0.045 0.000 0.823 78 S HN 0.275 nan 8.310 nan 0.000 0.469 79 G N 1.208 109.913 108.800 -0.158 0.000 2.408 79 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.217 79 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.217 79 G C 1.416 175.953 174.900 -0.605 0.000 1.150 79 G CA 0.834 45.757 45.100 -0.295 0.000 0.776 79 G HN 0.470 nan 8.290 nan 0.000 0.542 80 V N 0.625 120.062 119.914 -0.795 0.000 2.295 80 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 80 V C 3.026 178.411 176.094 -1.182 0.000 1.049 80 V CA 1.537 63.001 62.300 -1.394 0.000 1.024 80 V CB -0.420 30.543 31.823 -1.433 0.000 0.648 80 V HN 0.245 nan 8.190 nan 0.000 0.447 81 V N -0.362 119.221 119.914 -0.551 0.000 2.343 81 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 81 V C 2.461 178.504 176.094 -0.085 0.000 1.051 81 V CA 2.228 64.427 62.300 -0.169 0.000 1.036 81 V CB -0.715 31.084 31.823 -0.040 0.000 0.654 81 V HN 0.544 nan 8.190 nan 0.000 0.451 82 Q N 0.482 120.188 119.800 -0.157 0.000 2.124 82 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 82 Q C 2.123 178.105 176.000 -0.030 0.000 0.977 82 Q CA 2.076 57.846 55.803 -0.054 0.000 0.850 82 Q CB -0.583 28.096 28.738 -0.098 0.000 0.901 82 Q HN 0.613 nan 8.270 nan 0.000 0.429 83 A N -0.495 122.164 122.820 -0.268 0.000 1.877 83 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 83 A C 1.776 179.365 177.584 0.008 0.000 1.186 83 A CA 1.458 53.344 52.037 -0.252 0.000 0.620 83 A CB -1.181 17.455 19.000 -0.607 0.000 0.822 83 A HN 0.606 nan 8.150 nan 0.000 0.443 84 W N -1.231 120.064 121.300 -0.008 0.000 2.335 84 W HA -0.186 4.474 4.660 -0.000 0.000 0.311 84 W C 2.248 178.900 176.519 0.221 0.000 1.213 84 W CA 1.041 58.460 57.345 0.124 0.000 1.274 84 W CB -1.615 27.946 29.460 0.168 0.000 1.148 84 W HN 0.580 nan 8.180 nan 0.000 0.498 85 Y N 1.930 122.435 120.300 0.341 0.000 2.165 85 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 85 Y C 1.868 177.902 175.900 0.225 0.000 1.155 85 Y CA 2.214 60.511 58.100 0.329 0.000 1.164 85 Y CB -0.599 37.987 38.460 0.210 0.000 0.978 85 Y HN -0.199 nan 8.280 nan 0.000 0.513 86 D N 0.404 120.925 120.400 0.202 0.000 2.403 86 D HA -0.132 4.508 4.640 -0.000 0.000 0.227 86 D C 1.477 177.767 176.300 -0.017 0.000 0.995 86 D CA 0.898 54.937 54.000 0.065 0.000 0.928 86 D CB -0.229 40.621 40.800 0.083 0.000 0.887 86 D HN 0.613 nan 8.370 nan 0.000 0.529 87 E N 0.118 120.327 120.200 0.015 0.000 2.409 87 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 87 E C 2.033 178.524 176.600 -0.181 0.000 1.024 87 E CA -0.142 56.268 56.400 0.017 0.000 0.861 87 E CB 0.077 29.876 29.700 0.164 0.000 0.788 87 E HN 0.358 nan 8.360 nan 0.000 0.521 88 I N 1.414 121.661 120.570 -0.538 0.000 2.399 88 I HA -0.330 3.840 4.170 -0.000 0.000 0.254 88 I C 1.603 177.569 176.117 -0.252 0.000 1.146 88 I CA 1.309 62.138 61.300 -0.785 0.000 1.412 88 I CB 0.074 37.411 38.000 -1.105 0.000 1.076 88 I HN 0.004 nan 8.210 nan 0.000 0.432 89 K N 0.507 120.824 120.400 -0.138 0.000 2.442 89 K HA -0.111 4.209 4.320 -0.000 0.000 0.198 89 K C 0.512 177.110 176.600 -0.004 0.000 1.044 89 K CA 1.173 57.436 56.287 -0.040 0.000 0.948 89 K CB -0.214 32.279 32.500 -0.013 0.000 0.762 89 K HN 0.512 nan 8.250 nan 0.000 0.472 90 N N -0.355 118.352 118.700 0.012 0.000 2.416 90 N HA 0.125 4.865 4.740 -0.000 0.000 0.267 90 N C -1.360 174.208 175.510 0.097 0.000 1.294 90 N CA -0.340 52.738 53.050 0.046 0.000 0.891 90 N CB 0.504 39.025 38.487 0.058 0.000 1.238 90 N HN -0.030 nan 8.380 nan 0.000 0.508 91 F N 0.755 120.643 119.950 -0.103 0.000 2.578 91 F HA 0.572 5.099 4.527 -0.000 0.000 0.311 91 F C -1.409 174.357 175.800 -0.057 0.000 1.094 91 F CA -0.832 57.115 58.000 -0.088 0.000 0.923 91 F CB 1.340 40.229 39.000 -0.185 0.000 1.230 91 F HN -0.320 nan 8.300 nan 0.000 0.450 92 V N 5.982 125.512 119.914 -0.641 0.000 2.531 92 V HA 0.205 4.325 4.120 -0.000 0.000 0.301 92 V C -0.933 174.763 176.094 -0.664 0.000 1.034 92 V CA -1.033 61.036 62.300 -0.386 0.000 0.865 92 V CB 1.445 33.141 31.823 -0.211 0.000 0.995 92 V HN 0.730 nan 8.190 nan 0.000 0.424 93 Y N 3.857 124.009 120.300 -0.247 0.000 2.810 93 Y HA 0.348 4.898 4.550 -0.000 0.000 0.332 93 Y C 1.401 177.192 175.900 -0.182 0.000 1.243 93 Y CA 2.086 60.129 58.100 -0.096 0.000 1.537 93 Y CB 0.584 39.101 38.460 0.096 0.000 1.265 93 Y HN 1.029 nan 8.280 nan 0.000 0.572 94 G N 4.292 112.646 108.800 -0.743 0.000 2.299 94 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.237 94 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.237 94 G C 0.808 175.512 174.900 -0.326 0.000 1.027 94 G CA 0.581 45.390 45.100 -0.485 0.000 0.619 94 G HN 0.664 nan 8.290 nan 0.000 0.513 95 I N 0.409 120.767 120.570 -0.354 0.000 2.899 95 I HA 0.491 4.661 4.170 -0.000 0.000 0.257 95 I C 1.973 177.898 176.117 -0.320 0.000 1.115 95 I CA 1.443 62.576 61.300 -0.278 0.000 1.451 95 I CB 0.085 37.946 38.000 -0.232 0.000 1.251 95 I HN 1.086 nan 8.210 nan 0.000 0.456 96 G N 0.750 109.208 108.800 -0.571 0.000 2.501 96 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.213 96 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.213 96 G C -0.195 174.491 174.900 -0.357 0.000 1.158 96 G CA -0.364 44.445 45.100 -0.485 0.000 1.079 96 G HN 0.591 nan 8.290 nan 0.000 0.586 97 A N 0.439 123.223 122.820 -0.061 0.000 2.520 97 A HA 0.561 4.881 4.320 -0.000 0.000 0.245 97 A C 0.484 178.041 177.584 -0.045 0.000 1.072 97 A CA 1.774 53.818 52.037 0.012 0.000 0.761 97 A CB 0.153 19.185 19.000 0.053 0.000 1.004 97 A HN 1.283 nan 8.150 nan 0.000 0.499 98 K N 4.073 124.458 120.400 -0.026 0.000 2.656 98 K HA 0.370 4.690 4.320 -0.000 0.000 0.253 98 K C -2.989 173.609 176.600 -0.004 0.000 1.002 98 K CA -1.645 54.624 56.287 -0.031 0.000 0.880 98 K CB 1.785 34.248 32.500 -0.062 0.000 1.232 98 K HN 0.487 nan 8.250 nan 0.000 0.456 99 P HA 0.002 nan 4.420 nan 0.000 0.267 99 P C -2.158 175.144 177.300 0.003 0.000 1.201 99 P CA -0.916 62.184 63.100 0.000 0.000 0.775 99 P CB 0.250 31.955 31.700 0.008 0.000 0.854 100 P HA -0.135 nan 4.420 nan 0.000 0.221 100 P C 1.429 178.736 177.300 0.010 0.000 1.145 100 P CA 1.599 64.697 63.100 -0.004 0.000 0.795 100 P CB -0.466 31.227 31.700 -0.011 0.000 0.775 101 G N -0.337 108.473 108.800 0.016 0.000 2.572 101 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.216 101 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.216 101 G C 0.621 175.543 174.900 0.037 0.000 1.133 101 G CA 0.008 45.122 45.100 0.023 0.000 0.791 101 G HN 0.249 nan 8.290 nan 0.000 0.538 102 S N -0.304 115.423 115.700 0.044 0.000 2.572 102 S HA 0.307 4.777 4.470 -0.000 0.000 0.279 102 S C 0.114 174.761 174.600 0.078 0.000 1.341 102 S CA -0.483 57.755 58.200 0.063 0.000 1.043 102 S CB 2.056 65.296 63.200 0.066 0.000 0.887 102 S HN 0.009 nan 8.310 nan 0.000 0.516 103 V N 3.466 123.437 119.914 0.095 0.000 2.406 103 V HA 0.229 4.349 4.120 -0.000 0.000 0.272 103 V C 0.566 176.740 176.094 0.134 0.000 1.043 103 V CA -0.179 62.180 62.300 0.099 0.000 0.915 103 V CB 0.568 32.457 31.823 0.111 0.000 0.988 103 V HN 0.852 nan 8.190 nan 0.000 0.466 104 I N 1.407 122.055 120.570 0.130 0.000 4.338 104 I HA 0.423 4.593 4.170 -0.000 0.000 0.329 104 I C 1.829 178.029 176.117 0.138 0.000 1.378 104 I CA 0.539 61.956 61.300 0.195 0.000 1.170 104 I CB 0.034 38.239 38.000 0.341 0.000 1.206 104 I HN 0.469 nan 8.210 nan 0.000 0.432 105 G N 0.672 109.466 108.800 -0.009 0.000 2.471 105 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 105 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 105 G C 1.255 176.019 174.900 -0.226 0.000 1.125 105 G CA 1.113 46.125 45.100 -0.146 0.000 0.775 105 G HN 0.541 nan 8.290 nan 0.000 0.548 106 H N -1.824 117.245 119.070 -0.001 0.000 2.363 106 H HA -0.031 4.525 4.556 -0.000 0.000 0.301 106 H C 2.127 177.452 175.328 -0.004 0.000 1.074 106 H CA 1.401 57.400 56.048 -0.082 0.000 1.354 106 H CB -0.198 29.581 29.762 0.028 0.000 1.397 106 H HN 0.397 nan 8.280 nan 0.000 0.516 107 Y N 1.992 122.346 120.300 0.091 0.000 2.145 107 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 107 Y C 2.611 178.480 175.900 -0.052 0.000 1.145 107 Y CA 1.884 59.976 58.100 -0.012 0.000 1.148 107 Y CB -0.761 37.586 38.460 -0.190 0.000 0.981 107 Y HN 0.252 nan 8.280 nan 0.000 0.507 108 T N -2.052 112.262 114.554 -0.400 0.000 2.951 108 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 108 T C 1.712 176.344 174.700 -0.114 0.000 1.073 108 T CA 1.302 63.177 62.100 -0.375 0.000 1.134 108 T CB -0.405 68.448 68.868 -0.025 0.000 0.884 108 T HN 0.381 nan 8.240 nan 0.000 0.479 109 Q N 1.187 120.852 119.800 -0.224 0.000 2.123 109 Q HA 0.047 4.387 4.340 -0.000 0.000 0.199 109 Q C 2.220 178.023 176.000 -0.330 0.000 0.966 109 Q CA 1.219 56.796 55.803 -0.377 0.000 0.845 109 Q CB -0.865 27.470 28.738 -0.672 0.000 0.907 109 Q HN 0.453 nan 8.270 nan 0.000 0.439 110 V N 0.221 120.046 119.914 -0.149 0.000 2.332 110 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 110 V C 1.948 178.159 176.094 0.195 0.000 1.055 110 V CA 1.823 64.234 62.300 0.184 0.000 1.038 110 V CB -0.580 31.409 31.823 0.277 0.000 0.651 110 V HN 0.519 nan 8.190 nan 0.000 0.450 111 V N -4.317 115.612 119.914 0.026 0.000 3.342 111 V HA 0.200 4.320 4.120 -0.000 0.000 0.322 111 V C 0.559 176.761 176.094 0.179 0.000 1.370 111 V CA -0.786 61.564 62.300 0.082 0.000 1.170 111 V CB -0.570 31.254 31.823 0.001 0.000 1.101 111 V HN 0.580 nan 8.190 nan 0.000 0.442 112 W N 2.587 123.880 121.300 -0.012 0.000 2.381 112 W HA 0.162 4.822 4.660 -0.000 0.000 0.321 112 W C 1.484 178.047 176.519 0.073 0.000 1.407 112 W CA -0.046 57.315 57.345 0.025 0.000 1.274 112 W CB 0.683 30.083 29.460 -0.100 0.000 1.310 112 W HN 0.706 nan 8.180 nan 0.000 0.551 113 Y N 4.263 124.368 120.300 -0.324 0.000 2.165 113 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 113 Y C 1.875 177.785 175.900 0.017 0.000 1.155 113 Y CA 2.220 60.244 58.100 -0.127 0.000 1.164 113 Y CB -0.588 37.767 38.460 -0.176 0.000 0.978 113 Y HN 0.284 nan 8.280 nan 0.000 0.513 114 K N 1.063 120.900 120.400 -0.938 0.000 2.314 114 K HA 0.150 4.470 4.320 -0.000 0.000 0.198 114 K C 0.249 176.859 176.600 0.017 0.000 1.045 114 K CA 0.510 56.461 56.287 -0.560 0.000 0.988 114 K CB -0.227 31.820 32.500 -0.755 0.000 0.783 114 K HN 0.234 nan 8.250 nan 0.000 0.484 115 S N 2.299 118.088 115.700 0.149 0.000 3.065 115 S HA 0.005 4.475 4.470 -0.000 0.000 0.311 115 S C 0.514 175.187 174.600 0.121 0.000 1.204 115 S CA -0.370 57.913 58.200 0.138 0.000 1.040 115 S CB -0.308 63.006 63.200 0.191 0.000 1.436 115 S HN 0.464 nan 8.310 nan 0.000 0.532 116 H N 2.014 121.091 119.070 0.012 0.000 2.595 116 H HA 0.303 4.859 4.556 -0.000 0.000 0.265 116 H C -0.065 175.242 175.328 -0.036 0.000 0.953 116 H CA -0.208 55.841 56.048 0.001 0.000 1.197 116 H CB 0.101 29.862 29.762 -0.001 0.000 1.438 116 H HN 0.383 nan 8.280 nan 0.000 0.531 117 L N 1.650 122.591 121.223 -0.471 0.000 2.307 117 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 117 L C -0.519 176.126 176.870 -0.375 0.000 1.023 117 L CA -0.673 53.931 54.840 -0.392 0.000 0.810 117 L CB 2.654 44.441 42.059 -0.453 0.000 1.231 117 L HN 0.101 nan 8.230 nan 0.000 0.423 118 I N 1.435 121.733 120.570 -0.454 0.000 2.619 118 I HA 0.770 4.940 4.170 -0.000 0.000 0.292 118 I C -0.710 174.817 176.117 -0.984 0.000 1.100 118 I CA -0.246 60.650 61.300 -0.675 0.000 1.043 118 I CB 2.244 39.819 38.000 -0.708 0.000 1.239 118 I HN 0.659 nan 8.210 nan 0.000 0.420 119 G N 5.958 114.157 108.800 -1.002 0.000 2.740 119 G HA2 0.644 4.604 3.960 -0.000 0.000 0.296 119 G HA3 0.644 4.604 3.960 -0.000 0.000 0.296 119 G C -1.740 172.752 174.900 -0.682 0.000 1.439 119 G CA -0.300 44.042 45.100 -1.263 0.000 1.066 119 G HN 0.707 nan 8.290 nan 0.000 0.527 120 c N 0.364 118.674 118.600 -0.484 0.000 2.889 120 c HA 1.024 5.594 4.570 -0.000 0.000 0.307 120 c C 0.235 174.526 174.090 0.334 0.000 1.251 120 c CA -0.320 56.021 56.329 0.020 0.000 1.593 120 c CB 1.375 43.799 42.510 -0.142 0.000 2.104 120 c HN 1.309 nan 8.230 nan 0.000 0.476 121 A N 1.148 124.242 122.820 0.458 0.000 2.589 121 A HA 0.889 5.209 4.320 -0.000 0.000 0.296 121 A C -0.663 177.256 177.584 0.559 0.000 1.062 121 A CA -0.194 52.120 52.037 0.462 0.000 0.686 121 A CB 1.288 20.468 19.000 0.300 0.000 1.282 121 A HN 1.423 nan 8.150 nan 0.000 0.404 122 S N 0.318 116.240 115.700 0.369 0.000 2.566 122 S HA 0.929 5.399 4.470 -0.000 0.000 0.298 122 S C -0.316 174.236 174.600 -0.079 0.000 1.083 122 S CA -0.118 58.074 58.200 -0.012 0.000 0.978 122 S CB 1.936 64.894 63.200 -0.404 0.000 1.073 122 S HN 2.305 nan 8.310 nan 0.000 0.491 123 A N 1.480 124.197 122.820 -0.173 0.000 2.374 123 A HA 0.677 4.997 4.320 -0.000 0.000 0.305 123 A C -0.560 176.913 177.584 -0.186 0.000 1.053 123 A CA -0.863 51.095 52.037 -0.132 0.000 0.726 123 A CB 1.219 20.157 19.000 -0.103 0.000 1.229 123 A HN 0.880 nan 8.150 nan 0.000 0.431 124 K N 2.412 122.714 120.400 -0.164 0.000 2.273 124 K HA 0.305 4.625 4.320 -0.000 0.000 0.287 124 K C 0.245 176.665 176.600 -0.300 0.000 1.089 124 K CA -0.489 55.617 56.287 -0.302 0.000 0.909 124 K CB 0.115 32.506 32.500 -0.182 0.000 1.123 124 K HN 0.722 nan 8.250 nan 0.000 0.473 125 c N 2.232 120.616 118.600 -0.360 0.000 2.492 125 c HA 0.040 4.610 4.570 -0.000 0.000 0.279 125 c C 1.022 174.964 174.090 -0.247 0.000 1.335 125 c CA 0.333 56.511 56.329 -0.252 0.000 1.734 125 c CB -0.893 41.489 42.510 -0.214 0.000 2.027 125 c HN 0.944 nan 8.230 nan 0.000 0.496 126 S N -1.134 114.355 115.700 -0.351 0.000 2.683 126 S HA 0.234 4.704 4.470 -0.000 0.000 0.269 126 S C 0.499 174.874 174.600 -0.375 0.000 1.165 126 S CA 0.384 58.421 58.200 -0.272 0.000 0.840 126 S CB 0.483 63.577 63.200 -0.177 0.000 1.169 126 S HN 0.385 nan 8.310 nan 0.000 0.490 127 S N 0.468 116.058 115.700 -0.184 0.000 2.507 127 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 127 S C 1.290 175.898 174.600 0.014 0.000 0.988 127 S CA 1.129 59.293 58.200 -0.060 0.000 0.944 127 S CB -0.833 62.367 63.200 0.000 0.000 0.762 127 S HN 1.627 nan 8.310 nan 0.000 0.526 128 S N -0.352 115.301 115.700 -0.078 0.000 2.663 128 S HA 0.430 4.900 4.470 -0.000 0.000 0.243 128 S C -0.128 174.440 174.600 -0.054 0.000 1.009 128 S CA -0.740 57.457 58.200 -0.006 0.000 0.988 128 S CB -0.074 63.115 63.200 -0.018 0.000 0.896 128 S HN 0.458 nan 8.310 nan 0.000 0.502 129 K N 0.667 120.915 120.400 -0.253 0.000 2.652 129 K HA 0.418 4.738 4.320 -0.000 0.000 0.249 129 K C -2.265 174.042 176.600 -0.488 0.000 0.986 129 K CA -0.450 55.691 56.287 -0.244 0.000 0.867 129 K CB 1.104 33.481 32.500 -0.205 0.000 1.201 129 K HN 0.239 nan 8.250 nan 0.000 0.450 130 Y N 3.723 123.990 120.300 -0.055 0.000 2.326 130 Y HA 0.403 4.953 4.550 -0.000 0.000 0.331 130 Y C -0.695 175.177 175.900 -0.046 0.000 0.962 130 Y CA -1.014 57.048 58.100 -0.063 0.000 1.167 130 Y CB 1.597 40.101 38.460 0.073 0.000 1.148 130 Y HN 0.395 nan 8.280 nan 0.000 0.463 131 L N 4.866 126.044 121.223 -0.076 0.000 2.296 131 L HA 0.558 4.898 4.340 -0.000 0.000 0.286 131 L C -1.743 175.100 176.870 -0.046 0.000 1.023 131 L CA -1.102 53.763 54.840 0.042 0.000 0.812 131 L CB 0.342 42.417 42.059 0.028 0.000 1.223 131 L HN 0.435 nan 8.230 nan 0.000 0.421 132 Y N 4.205 124.678 120.300 0.289 0.000 2.331 132 Y HA 0.644 5.194 4.550 -0.000 0.000 0.334 132 Y C -0.376 175.914 175.900 0.650 0.000 0.960 132 Y CA -0.958 57.361 58.100 0.365 0.000 1.130 132 Y CB 1.931 40.436 38.460 0.076 0.000 1.164 132 Y HN 0.241 nan 8.280 nan 0.000 0.458 133 V N 3.103 123.501 119.914 0.806 0.000 2.487 133 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 133 V C -0.527 175.962 176.094 0.657 0.000 1.028 133 V CA -0.816 61.903 62.300 0.699 0.000 0.860 133 V CB 1.491 33.649 31.823 0.558 0.000 0.991 133 V HN 0.881 nan 8.190 nan 0.000 0.427 134 c N 4.390 123.322 118.600 0.553 0.000 2.417 134 c HA 0.656 5.226 4.570 -0.000 0.000 0.324 134 c C 0.001 174.083 174.090 -0.013 0.000 1.240 134 c CA -0.619 55.832 56.329 0.202 0.000 1.632 134 c CB 1.343 43.999 42.510 0.243 0.000 2.241 134 c HN 0.904 nan 8.230 nan 0.000 0.499 135 Q N 1.345 120.985 119.800 -0.266 0.000 2.342 135 Q HA 0.576 4.916 4.340 -0.000 0.000 0.267 135 Q C -1.807 173.927 176.000 -0.444 0.000 1.038 135 Q CA -0.447 55.235 55.803 -0.202 0.000 0.832 135 Q CB 2.316 30.972 28.738 -0.136 0.000 1.323 135 Q HN 0.688 nan 8.270 nan 0.000 0.448 136 Y N 0.316 120.492 120.300 -0.206 0.000 2.361 136 Y HA 0.462 5.012 4.550 -0.000 0.000 0.337 136 Y C -0.630 175.132 175.900 -0.230 0.000 0.965 136 Y CA -0.912 57.057 58.100 -0.219 0.000 1.091 136 Y CB 1.444 39.797 38.460 -0.178 0.000 1.182 136 Y HN 0.574 nan 8.280 nan 0.000 0.450 137 c N 5.213 123.730 118.600 -0.138 0.000 2.441 137 c HA 0.589 5.159 4.570 -0.000 0.000 0.318 137 c C -2.317 171.644 174.090 -0.216 0.000 1.222 137 c CA -1.855 54.363 56.329 -0.185 0.000 1.474 137 c CB 1.709 44.078 42.510 -0.236 0.000 2.125 137 c HN 0.519 nan 8.230 nan 0.000 0.479 138 P HA 0.288 nan 4.420 nan 0.000 0.274 138 P C -0.338 176.890 177.300 -0.119 0.000 1.246 138 P CA 0.157 63.198 63.100 -0.098 0.000 0.795 138 P CB 0.614 32.285 31.700 -0.047 0.000 1.006 139 A N 1.345 124.062 122.820 -0.171 0.000 2.511 139 A HA 0.457 4.777 4.320 -0.000 0.000 0.242 139 A C 1.039 178.336 177.584 -0.477 0.000 1.069 139 A CA 0.562 52.435 52.037 -0.273 0.000 0.763 139 A CB -0.830 18.010 19.000 -0.266 0.000 1.001 139 A HN 0.650 nan 8.150 nan 0.000 0.498 140 G N 0.207 108.548 108.800 -0.765 0.000 2.543 140 G HA2 0.428 4.388 3.960 -0.000 0.000 0.267 140 G HA3 0.428 4.388 3.960 -0.000 0.000 0.267 140 G C 0.044 174.064 174.900 -1.467 0.000 1.406 140 G CA -0.140 43.910 45.100 -1.749 0.000 1.048 140 G HN 1.009 nan 8.290 nan 0.000 0.548 141 N N -1.160 116.340 118.700 -2.000 0.000 2.758 141 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 141 N C -0.087 175.093 175.510 -0.550 0.000 1.076 141 N CA 0.320 52.806 53.050 -0.939 0.000 0.696 141 N CB -1.071 37.094 38.487 -0.537 0.000 0.979 141 N HN 0.283 nan 8.380 nan 0.000 0.550 142 I N 0.671 120.940 120.570 -0.501 0.000 2.598 142 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 142 I C 1.674 177.810 176.117 0.031 0.000 1.140 142 I CA 0.018 61.266 61.300 -0.086 0.000 1.420 142 I CB 0.233 38.329 38.000 0.159 0.000 1.387 142 I HN 0.131 nan 8.210 nan 0.000 0.553 143 R N 4.169 124.666 120.500 -0.006 0.000 2.537 143 R HA 0.129 4.469 4.340 -0.000 0.000 0.281 143 R C 1.177 177.509 176.300 0.053 0.000 0.988 143 R CA 1.259 57.368 56.100 0.014 0.000 1.077 143 R CB 0.131 30.427 30.300 -0.006 0.000 0.932 143 R HN 0.968 nan 8.270 nan 0.000 0.409 144 G N 1.979 110.809 108.800 0.051 0.000 2.358 144 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.224 144 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.224 144 G C 0.696 175.637 174.900 0.069 0.000 1.073 144 G CA 0.335 45.463 45.100 0.047 0.000 0.635 144 G HN 0.584 nan 8.290 nan 0.000 0.509 145 S N -0.006 115.787 115.700 0.154 0.000 2.540 145 S HA 0.362 4.832 4.470 -0.000 0.000 0.218 145 S C 1.864 176.637 174.600 0.289 0.000 0.977 145 S CA 0.463 58.785 58.200 0.203 0.000 0.918 145 S CB 0.330 63.726 63.200 0.327 0.000 0.806 145 S HN 0.506 nan 8.310 nan 0.000 0.496 146 I N 1.907 122.647 120.570 0.284 0.000 2.454 146 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 146 I C 2.187 178.483 176.117 0.299 0.000 1.156 146 I CA 0.985 62.486 61.300 0.335 0.000 1.433 146 I CB -0.109 38.005 38.000 0.190 0.000 1.082 146 I HN 0.337 nan 8.210 nan 0.000 0.432 147 A N -0.575 122.314 122.820 0.115 0.000 2.167 147 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 147 A C 1.165 178.609 177.584 -0.233 0.000 1.151 147 A CA 1.240 53.254 52.037 -0.038 0.000 0.735 147 A CB -0.559 18.331 19.000 -0.183 0.000 0.802 147 A HN 0.484 nan 8.150 nan 0.000 0.467 148 T N -3.137 111.286 114.554 -0.217 0.000 3.317 148 T HA 0.420 4.770 4.350 -0.000 0.000 0.361 148 T C -2.061 172.475 174.700 -0.273 0.000 1.499 148 T CA -1.281 60.556 62.100 -0.438 0.000 1.529 148 T CB 1.455 70.074 68.868 -0.415 0.000 0.997 148 T HN 0.099 nan 8.240 nan 0.000 0.624 149 P HA 0.026 nan 4.420 nan 0.000 0.226 149 P C -0.217 176.844 177.300 -0.399 0.000 1.153 149 P CA 0.733 63.613 63.100 -0.366 0.000 0.777 149 P CB -0.263 31.425 31.700 -0.020 0.000 0.794 150 Y N -3.047 117.192 120.300 -0.102 0.000 2.625 150 Y HA 0.617 5.167 4.550 -0.000 0.000 0.338 150 Y C -0.296 175.578 175.900 -0.044 0.000 1.123 150 Y CA -2.278 55.745 58.100 -0.128 0.000 1.046 150 Y CB 0.732 39.176 38.460 -0.027 0.000 1.299 150 Y HN -0.425 nan 8.280 nan 0.000 0.464 151 K N 2.293 122.700 120.400 0.012 0.000 2.312 151 K HA 0.373 4.693 4.320 -0.000 0.000 0.287 151 K C -0.182 176.516 176.600 0.163 0.000 1.062 151 K CA -0.200 56.102 56.287 0.026 0.000 0.934 151 K CB 0.543 32.980 32.500 -0.105 0.000 1.027 151 K HN 0.888 nan 8.250 nan 0.000 0.478 152 S N 2.553 118.327 115.700 0.123 0.000 2.580 152 S HA 0.729 5.199 4.470 -0.000 0.000 0.274 152 S C 0.392 175.005 174.600 0.022 0.000 1.329 152 S CA 0.032 58.248 58.200 0.028 0.000 1.036 152 S CB 1.400 64.456 63.200 -0.240 0.000 0.919 152 S HN 0.937 nan 8.310 nan 0.000 0.515 153 G N 0.969 109.772 108.800 0.005 0.000 2.369 153 G HA2 0.326 4.286 3.960 -0.000 0.000 0.293 153 G HA3 0.326 4.286 3.960 -0.000 0.000 0.293 153 G C -3.656 171.239 174.900 -0.009 0.000 1.301 153 G CA -1.060 44.039 45.100 -0.001 0.000 0.913 153 G HN 0.640 nan 8.290 nan 0.000 0.540 154 P HA 0.289 nan 4.420 nan 0.000 0.265 154 P C -2.365 174.924 177.300 -0.018 0.000 1.193 154 P CA -0.485 62.608 63.100 -0.012 0.000 0.765 154 P CB 0.101 31.797 31.700 -0.008 0.000 0.823 155 P HA -0.100 nan 4.420 nan 0.000 0.261 155 P C -0.029 177.258 177.300 -0.021 0.000 1.183 155 P CA 0.554 63.635 63.100 -0.031 0.000 0.761 155 P CB -0.239 31.443 31.700 -0.030 0.000 0.785 156 c N 2.358 120.945 118.600 -0.021 0.000 4.358 156 c HA -0.189 4.381 4.570 -0.000 0.000 0.287 156 c C 2.129 176.215 174.090 -0.006 0.000 1.414 156 c CA 0.703 57.026 56.329 -0.010 0.000 1.949 156 c CB -2.745 39.761 42.510 -0.007 0.000 1.274 156 c HN 0.730 nan 8.230 nan 0.000 0.793 157 A N -0.256 122.559 122.820 -0.008 0.000 2.019 157 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 157 A C 1.554 179.136 177.584 -0.003 0.000 1.164 157 A CA 2.274 54.308 52.037 -0.005 0.000 0.644 157 A CB -0.249 18.747 19.000 -0.006 0.000 0.805 157 A HN 0.679 nan 8.150 nan 0.000 0.449 158 D N -1.594 118.803 120.400 -0.004 0.000 2.339 158 D HA 0.089 4.729 4.640 -0.000 0.000 0.217 158 D C 0.611 176.917 176.300 0.009 0.000 1.050 158 D CA 0.872 54.871 54.000 -0.001 0.000 0.856 158 D CB 0.016 40.810 40.800 -0.010 0.000 0.922 158 D HN 0.569 nan 8.370 nan 0.000 0.518 159 c N -0.899 117.706 118.600 0.008 0.000 3.471 159 c HA 0.424 4.994 4.570 -0.000 0.000 0.191 159 c C -1.629 172.466 174.090 0.007 0.000 1.480 159 c CA -1.517 54.819 56.329 0.011 0.000 1.281 159 c CB 0.699 43.216 42.510 0.012 0.000 1.898 159 c HN -0.063 nan 8.230 nan 0.000 0.533 160 P HA -0.054 nan 4.420 nan 0.000 0.220 160 P C 1.144 178.447 177.300 0.006 0.000 1.148 160 P CA 1.488 64.591 63.100 0.005 0.000 0.803 160 P CB 0.180 31.883 31.700 0.005 0.000 0.782 161 S N -1.229 114.476 115.700 0.008 0.000 2.554 161 S HA 0.413 4.883 4.470 -0.000 0.000 0.226 161 S C 1.243 175.848 174.600 0.007 0.000 0.980 161 S CA 0.173 58.378 58.200 0.008 0.000 0.939 161 S CB 0.311 63.517 63.200 0.010 0.000 0.832 161 S HN 0.181 nan 8.310 nan 0.000 0.486 162 A N 0.495 123.319 122.820 0.007 0.000 2.663 162 A HA 0.450 4.770 4.320 -0.000 0.000 0.273 162 A C -0.020 177.567 177.584 0.004 0.000 0.932 162 A CA -0.371 51.669 52.037 0.005 0.000 1.055 162 A CB -0.378 18.625 19.000 0.005 0.000 1.206 162 A HN 0.428 nan 8.150 nan 0.000 0.485 163 c N 1.148 119.750 118.600 0.003 0.000 2.329 163 c HA 0.780 5.350 4.570 -0.000 0.000 0.329 163 c C -0.530 173.561 174.090 0.002 0.000 1.275 163 c CA -0.102 56.228 56.329 0.002 0.000 1.726 163 c CB 0.356 42.866 42.510 0.000 0.000 2.291 163 c HN 0.504 nan 8.230 nan 0.000 0.514 164 V N 7.088 127.004 119.914 0.003 0.000 2.569 164 V HA 0.484 4.604 4.120 -0.000 0.000 0.301 164 V C -0.251 175.844 176.094 0.002 0.000 1.044 164 V CA -0.757 61.545 62.300 0.003 0.000 0.874 164 V CB 1.564 33.391 31.823 0.006 0.000 1.002 164 V HN 0.943 nan 8.190 nan 0.000 0.424 165 N N 4.388 123.088 118.700 -0.001 0.000 2.705 165 N HA -0.218 4.522 4.740 -0.000 0.000 0.255 165 N C 0.835 176.341 175.510 -0.007 0.000 1.008 165 N CA 1.172 54.221 53.050 -0.003 0.000 0.742 165 N CB -0.639 37.848 38.487 -0.000 0.000 0.906 165 N HN 0.953 nan 8.380 nan 0.000 0.541 166 R N -3.117 117.377 120.500 -0.011 0.000 3.951 166 R HA -0.204 4.136 4.340 -0.000 0.000 0.352 166 R C -0.380 175.908 176.300 -0.021 0.000 1.178 166 R CA 1.056 57.144 56.100 -0.021 0.000 0.949 166 R CB -1.602 28.679 30.300 -0.032 0.000 1.452 166 R HN 0.415 nan 8.270 nan 0.000 0.540 167 L N 0.055 121.274 121.223 -0.006 0.000 2.362 167 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 167 L C 0.424 177.299 176.870 0.009 0.000 1.002 167 L CA -0.999 53.844 54.840 0.004 0.000 0.818 167 L CB 2.252 44.321 42.059 0.017 0.000 1.298 167 L HN -0.029 nan 8.230 nan 0.000 0.420 168 c N 0.733 119.342 118.600 0.015 0.000 2.536 168 c HA 0.352 4.921 4.570 -0.000 0.000 0.396 168 c C 1.499 175.594 174.090 0.008 0.000 1.279 168 c CA -0.328 56.009 56.329 0.013 0.000 2.148 168 c CB 0.700 43.223 42.510 0.021 0.000 2.584 168 c HN 0.907 nan 8.230 nan 0.000 0.579 169 T N -1.532 113.021 114.554 -0.002 0.000 3.182 169 T HA 0.077 4.427 4.350 -0.000 0.000 0.277 169 T C 0.223 174.902 174.700 -0.035 0.000 1.013 169 T CA -0.251 61.843 62.100 -0.010 0.000 0.900 169 T CB -0.559 68.310 68.868 0.001 0.000 1.098 169 T HN 0.781 nan 8.240 nan 0.000 0.543 170 N N 1.312 119.987 118.700 -0.043 0.000 2.806 170 N HA 0.270 5.010 4.740 -0.000 0.000 0.315 170 N C -3.231 172.225 175.510 -0.089 0.000 1.738 170 N CA -1.831 51.190 53.050 -0.050 0.000 0.993 170 N CB 0.855 39.334 38.487 -0.013 0.000 1.324 170 N HN 0.231 nan 8.380 nan 0.000 0.493 171 P HA 0.039 nan 4.420 nan 0.000 0.275 171 P C 0.287 177.492 177.300 -0.157 0.000 1.228 171 P CA -0.393 62.528 63.100 -0.299 0.000 0.786 171 P CB 1.112 32.273 31.700 -0.899 0.000 0.927 172 c N 3.909 122.468 118.600 -0.069 0.000 2.629 172 c HA 0.111 4.681 4.570 -0.000 0.000 0.410 172 c C 1.877 175.965 174.090 -0.004 0.000 1.339 172 c CA -0.041 56.290 56.329 0.003 0.000 1.810 172 c CB -1.952 40.596 42.510 0.064 0.000 2.549 172 c HN 0.537 nan 8.230 nan 0.000 0.589 173 N N 2.462 121.132 118.700 -0.050 0.000 2.244 173 N HA -0.011 4.729 4.740 -0.000 0.000 0.183 173 N C -0.283 175.158 175.510 -0.116 0.000 1.016 173 N CA 1.151 54.123 53.050 -0.130 0.000 0.866 173 N CB -0.130 38.188 38.487 -0.282 0.000 0.980 173 N HN 0.778 nan 8.380 nan 0.000 0.430 174 Y N 0.589 120.912 120.300 0.038 0.000 2.298 174 Y HA 0.213 4.763 4.550 -0.000 0.000 0.329 174 Y C 0.562 176.481 175.900 0.031 0.000 1.293 174 Y CA -0.538 57.588 58.100 0.044 0.000 1.388 174 Y CB 0.518 39.021 38.460 0.072 0.000 1.309 174 Y HN -0.052 nan 8.280 nan 0.000 0.544 175 N N 1.691 120.527 118.700 0.226 0.000 2.461 175 N HA 0.157 4.897 4.740 -0.000 0.000 0.284 175 N C -1.624 173.919 175.510 0.055 0.000 1.049 175 N CA -0.576 52.538 53.050 0.106 0.000 0.889 175 N CB 0.641 39.166 38.487 0.063 0.000 1.365 175 N HN 0.664 nan 8.380 nan 0.000 0.499 176 N N 2.016 120.733 118.700 0.029 0.000 2.492 176 N HA 0.014 4.754 4.740 -0.000 0.000 0.260 176 N C 0.275 175.731 175.510 -0.089 0.000 1.215 176 N CA 0.151 53.190 53.050 -0.018 0.000 0.923 176 N CB 0.856 39.355 38.487 0.019 0.000 1.092 176 N HN 0.566 nan 8.380 nan 0.000 0.448 177 D N 0.342 120.603 120.400 -0.232 0.000 2.289 177 D HA 0.057 4.697 4.640 -0.000 0.000 0.207 177 D C -0.235 175.730 176.300 -0.558 0.000 0.966 177 D CA 1.052 54.760 54.000 -0.487 0.000 0.868 177 D CB 0.151 40.474 40.800 -0.795 0.000 0.943 177 D HN 0.359 nan 8.370 nan 0.000 0.514 178 F N -0.344 119.642 119.950 0.060 0.000 2.532 178 F HA 0.272 4.799 4.527 -0.000 0.000 0.321 178 F C 1.541 177.372 175.800 0.051 0.000 1.089 178 F CA -1.098 56.938 58.000 0.059 0.000 0.926 178 F CB 1.687 40.740 39.000 0.089 0.000 1.168 178 F HN -0.356 nan 8.300 nan 0.000 0.459 179 S N 0.666 116.514 115.700 0.247 0.000 2.419 179 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 179 S C 1.324 176.007 174.600 0.139 0.000 1.019 179 S CA 1.478 59.771 58.200 0.155 0.000 0.982 179 S CB -0.429 62.842 63.200 0.118 0.000 0.789 179 S HN 0.749 nan 8.310 nan 0.000 0.490 180 N N 0.320 119.114 118.700 0.156 0.000 2.251 180 N HA 0.117 4.857 4.740 -0.000 0.000 0.217 180 N C 0.830 176.406 175.510 0.109 0.000 1.124 180 N CA -0.180 52.933 53.050 0.105 0.000 0.843 180 N CB -1.055 37.472 38.487 0.065 0.000 1.024 180 N HN 0.232 nan 8.380 nan 0.000 0.501 181 c N 0.783 119.471 118.600 0.147 0.000 2.410 181 c HA -0.055 4.515 4.570 -0.000 0.000 0.281 181 c C 2.593 176.698 174.090 0.025 0.000 1.318 181 c CA 0.871 57.262 56.329 0.104 0.000 1.776 181 c CB -0.891 41.679 42.510 0.099 0.000 1.942 181 c HN 0.525 nan 8.230 nan 0.000 0.508 182 K N 0.849 121.269 120.400 0.032 0.000 2.026 182 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 182 K C 2.359 178.956 176.600 -0.005 0.000 1.048 182 K CA 1.744 58.036 56.287 0.008 0.000 0.929 182 K CB -0.387 32.126 32.500 0.022 0.000 0.713 182 K HN 0.367 nan 8.250 nan 0.000 0.439 183 S N -0.003 115.702 115.700 0.010 0.000 2.368 183 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 183 S C 1.838 176.430 174.600 -0.013 0.000 1.030 183 S CA 1.087 59.288 58.200 0.002 0.000 0.999 183 S CB -0.283 62.925 63.200 0.013 0.000 0.844 183 S HN 0.318 nan 8.310 nan 0.000 0.459 184 L N 1.030 122.247 121.223 -0.010 0.000 2.012 184 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 184 L C 2.988 179.792 176.870 -0.110 0.000 1.073 184 L CA 1.448 56.258 54.840 -0.050 0.000 0.748 184 L CB -0.745 41.288 42.059 -0.042 0.000 0.891 184 L HN 0.421 nan 8.230 nan 0.000 0.431 185 A N -0.134 122.620 122.820 -0.110 0.000 1.930 185 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 185 A C 2.318 179.844 177.584 -0.095 0.000 1.175 185 A CA 1.574 53.529 52.037 -0.136 0.000 0.627 185 A CB -0.316 18.599 19.000 -0.142 0.000 0.815 185 A HN 0.310 nan 8.150 nan 0.000 0.443 186 K N -0.173 120.190 120.400 -0.062 0.000 2.026 186 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 186 K C 2.112 178.687 176.600 -0.043 0.000 1.048 186 K CA 1.764 58.026 56.287 -0.043 0.000 0.929 186 K CB -0.168 32.316 32.500 -0.027 0.000 0.713 186 K HN 0.392 nan 8.250 nan 0.000 0.439 187 K N 0.344 120.718 120.400 -0.044 0.000 2.057 187 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 187 K C 2.233 178.804 176.600 -0.049 0.000 1.050 187 K CA 1.789 58.054 56.287 -0.037 0.000 0.935 187 K CB 0.032 32.516 32.500 -0.026 0.000 0.715 187 K HN 0.166 nan 8.250 nan 0.000 0.439 188 S N -0.007 115.644 115.700 -0.081 0.000 2.503 188 S HA 0.091 4.561 4.470 -0.000 0.000 0.217 188 S C 0.356 174.900 174.600 -0.093 0.000 0.999 188 S CA -0.058 58.081 58.200 -0.100 0.000 0.914 188 S CB 0.078 63.173 63.200 -0.174 0.000 0.782 188 S HN 0.179 nan 8.310 nan 0.000 0.520 189 K N -0.263 120.087 120.400 -0.085 0.000 3.088 189 K HA -0.182 4.138 4.320 -0.000 0.000 0.273 189 K C 0.045 176.588 176.600 -0.095 0.000 1.111 189 K CA 0.385 56.630 56.287 -0.071 0.000 0.803 189 K CB -2.931 29.543 32.500 -0.044 0.000 1.226 189 K HN 0.539 nan 8.250 nan 0.000 0.485 190 c N -0.415 118.093 118.600 -0.153 0.000 4.185 190 c HA -0.224 4.346 4.570 -0.000 0.000 0.297 190 c C 1.696 175.696 174.090 -0.149 0.000 1.463 190 c CA 1.341 57.546 56.329 -0.206 0.000 2.032 190 c CB -2.192 40.163 42.510 -0.257 0.000 1.282 190 c HN 0.650 nan 8.230 nan 0.000 0.770 191 Q N -0.875 118.851 119.800 -0.122 0.000 2.424 191 Q HA 0.006 4.346 4.340 -0.000 0.000 0.204 191 Q C 0.893 176.837 176.000 -0.094 0.000 0.933 191 Q CA 0.651 56.407 55.803 -0.079 0.000 0.929 191 Q CB 0.243 28.950 28.738 -0.052 0.000 1.037 191 Q HN 0.803 nan 8.270 nan 0.000 0.511 192 T N 1.295 115.747 114.554 -0.170 0.000 2.845 192 T HA 0.076 4.426 4.350 -0.000 0.000 0.288 192 T C 0.875 175.438 174.700 -0.228 0.000 0.980 192 T CA -0.511 61.468 62.100 -0.203 0.000 1.071 192 T CB 1.615 70.280 68.868 -0.339 0.000 0.941 192 T HN 0.041 nan 8.240 nan 0.000 0.487 193 E N 2.262 122.409 120.200 -0.089 0.000 2.023 193 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 193 E C 2.254 178.852 176.600 -0.003 0.000 1.003 193 E CA 1.480 57.875 56.400 -0.008 0.000 0.809 193 E CB -0.136 29.612 29.700 0.079 0.000 0.755 193 E HN 0.918 nan 8.360 nan 0.000 0.449 194 W N 1.067 122.387 121.300 0.034 0.000 2.364 194 W HA -0.103 4.557 4.660 -0.000 0.000 0.281 194 W C 1.663 178.214 176.519 0.054 0.000 1.219 194 W CA 0.536 57.911 57.345 0.050 0.000 1.220 194 W CB -0.885 28.609 29.460 0.057 0.000 1.127 194 W HN -0.034 nan 8.180 nan 0.000 0.556 195 I N 1.566 121.668 120.570 -0.781 0.000 2.252 195 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 195 I C 2.640 178.550 176.117 -0.346 0.000 1.102 195 I CA 1.541 62.391 61.300 -0.751 0.000 1.385 195 I CB -0.551 36.892 38.000 -0.929 0.000 1.064 195 I HN -0.107 nan 8.210 nan 0.000 0.414 196 K N 1.189 121.420 120.400 -0.281 0.000 2.057 196 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 196 K C 2.121 178.702 176.600 -0.032 0.000 1.049 196 K CA 1.402 57.551 56.287 -0.229 0.000 0.931 196 K CB -0.061 32.432 32.500 -0.012 0.000 0.714 196 K HN 0.324 nan 8.250 nan 0.000 0.440 197 K N 0.612 121.042 120.400 0.050 0.000 2.025 197 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 197 K C 1.955 178.597 176.600 0.069 0.000 1.049 197 K CA 0.999 57.346 56.287 0.100 0.000 0.933 197 K CB 0.061 32.643 32.500 0.137 0.000 0.714 197 K HN -0.082 nan 8.250 nan 0.000 0.438 198 K N -0.024 120.438 120.400 0.103 0.000 2.361 198 K HA 0.083 4.403 4.320 -0.000 0.000 0.196 198 K C 0.513 177.110 176.600 -0.006 0.000 1.039 198 K CA 0.488 56.826 56.287 0.085 0.000 1.001 198 K CB 0.507 33.242 32.500 0.391 0.000 0.795 198 K HN 0.124 nan 8.250 nan 0.000 0.495 199 c N 2.452 121.024 118.600 -0.048 0.000 2.975 199 c HA 0.237 4.807 4.570 -0.000 0.000 0.234 199 c C -1.361 172.587 174.090 -0.236 0.000 1.666 199 c CA -1.161 55.105 56.329 -0.104 0.000 1.534 199 c CB 0.425 42.875 42.510 -0.099 0.000 2.642 199 c HN 0.197 nan 8.230 nan 0.000 0.516 200 P HA -0.148 nan 4.420 nan 0.000 0.216 200 P C 1.624 178.735 177.300 -0.315 0.000 1.153 200 P CA 2.092 64.997 63.100 -0.325 0.000 0.848 200 P CB 0.292 31.840 31.700 -0.254 0.000 0.787 201 A N 0.461 123.235 122.820 -0.077 0.000 1.851 201 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 201 A C 2.569 180.101 177.584 -0.086 0.000 1.195 201 A CA 2.545 54.602 52.037 0.032 0.000 0.622 201 A CB -1.685 17.365 19.000 0.084 0.000 0.831 201 A HN 0.180 nan 8.150 nan 0.000 0.444 202 S N -1.442 114.183 115.700 -0.125 0.000 2.399 202 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 202 S C 1.858 176.298 174.600 -0.267 0.000 1.022 202 S CA 1.410 59.521 58.200 -0.149 0.000 0.983 202 S CB -0.565 62.568 63.200 -0.111 0.000 0.803 202 S HN 0.705 nan 8.310 nan 0.000 0.480 203 c N -0.212 118.117 118.600 -0.451 0.000 2.519 203 c HA 0.238 4.808 4.570 -0.000 0.000 0.281 203 c C 1.894 175.590 174.090 -0.657 0.000 1.331 203 c CA 0.006 55.930 56.329 -0.674 0.000 1.725 203 c CB -1.130 40.709 42.510 -1.119 0.000 2.079 203 c HN 0.566 nan 8.230 nan 0.000 0.496 204 F N -0.712 119.058 119.950 -0.299 0.000 2.694 204 F HA 0.274 4.801 4.527 -0.000 0.000 0.292 204 F C 1.296 176.936 175.800 -0.267 0.000 1.121 204 F CA -0.810 57.026 58.000 -0.274 0.000 1.352 204 F CB -0.947 37.862 39.000 -0.317 0.000 1.107 204 F HN -0.013 nan 8.300 nan 0.000 0.597 205 c N 3.182 121.748 118.600 -0.056 0.000 2.619 205 c HA 0.208 4.778 4.570 -0.000 0.000 0.389 205 c C 0.270 174.220 174.090 -0.234 0.000 1.314 205 c CA -0.216 56.108 56.329 -0.009 0.000 1.678 205 c CB -1.841 40.718 42.510 0.083 0.000 2.398 205 c HN 0.243 nan 8.230 nan 0.000 0.582 206 H N 2.692 121.829 119.070 0.112 0.000 2.469 206 H HA 0.219 4.775 4.556 -0.000 0.000 0.342 206 H C 0.485 175.845 175.328 0.053 0.000 1.115 206 H CA -0.163 55.928 56.048 0.070 0.000 1.204 206 H CB 0.860 30.662 29.762 0.066 0.000 1.492 206 H HN 0.812 nan 8.280 nan 0.000 0.499 207 N N 1.191 119.982 118.700 0.153 0.000 2.754 207 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 207 N C -0.865 174.681 175.510 0.059 0.000 1.093 207 N CA 0.542 53.646 53.050 0.089 0.000 0.699 207 N CB -0.510 38.025 38.487 0.079 0.000 1.016 207 N HN 0.425 nan 8.380 nan 0.000 0.552 208 K N 0.294 120.725 120.400 0.051 0.000 2.469 208 K HA 0.450 4.770 4.320 -0.000 0.000 0.254 208 K C -0.269 176.353 176.600 0.037 0.000 0.939 208 K CA -0.770 55.536 56.287 0.032 0.000 0.812 208 K CB 1.876 34.394 32.500 0.030 0.000 1.301 208 K HN -0.035 nan 8.250 nan 0.000 0.433 209 I N 3.404 123.995 120.570 0.035 0.000 2.396 209 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 209 I C 0.830 177.014 176.117 0.112 0.000 1.056 209 I CA -0.224 61.126 61.300 0.083 0.000 1.365 209 I CB 0.049 38.111 38.000 0.103 0.000 1.407 209 I HN 0.572 nan 8.210 nan 0.000 0.509 210 I N 0.000 120.665 120.570 0.159 0.000 2.984 210 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 210 I CA 0.000 61.402 61.300 0.170 0.000 1.566 210 I CB 0.000 38.062 38.000 0.104 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494