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 1xx5_1_C DATA FIRST_RESID 10 DATA SEQUENCE RRKKKQKEIV DLHNSLRRRV SPTASNMLKM EWYPEAASNA ERWANTcSLN DATA SEQUENCE HSPDNLRVLE GIQcGESIYM SSNARTWTEI IHLWHDEYKN FVYGVGANPP DATA SEQUENCE GSVTGHYTQI VWYQTYRAGc AVSYcPSSAW SYFYVcQYcP SGNFQGKTAT DATA SEQUENCE PYKLGPPcGD cPSAcDNGLc TNPcTIYNKL TNcDSLLKQS ScQDDWIKSN DATA SEQUENCE cPAScFcRNK II 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.256 176.300 -0.073 0.000 0.893 10 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 10 R CB 0.000 30.307 30.300 0.011 0.000 0.687 11 R N 1.958 122.406 120.500 -0.086 0.000 2.410 11 R HA 0.410 4.749 4.340 -0.000 0.000 0.288 11 R C 0.146 176.334 176.300 -0.187 0.000 1.051 11 R CA -0.432 55.607 56.100 -0.103 0.000 1.021 11 R CB 0.862 31.126 30.300 -0.059 0.000 1.032 11 R HN -0.349 nan 8.270 nan 0.000 0.481 12 K N 1.648 121.941 120.400 -0.178 0.000 2.280 12 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 12 K C 1.580 178.059 176.600 -0.202 0.000 1.047 12 K CA 1.433 57.582 56.287 -0.230 0.000 0.942 12 K CB -0.077 32.330 32.500 -0.154 0.000 0.739 12 K HN 0.637 nan 8.250 nan 0.000 0.457 13 K N 1.102 121.422 120.400 -0.135 0.000 2.103 13 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 13 K C 1.335 177.873 176.600 -0.102 0.000 1.052 13 K CA 1.248 57.479 56.287 -0.092 0.000 0.945 13 K CB 0.144 32.616 32.500 -0.047 0.000 0.722 13 K HN -0.025 nan 8.250 nan 0.000 0.443 14 K N 0.082 120.407 120.400 -0.126 0.000 2.459 14 K HA -0.025 4.295 4.320 -0.000 0.000 0.193 14 K C 1.876 178.293 176.600 -0.304 0.000 1.030 14 K CA 0.570 56.787 56.287 -0.116 0.000 1.026 14 K CB 0.336 32.818 32.500 -0.031 0.000 0.809 14 K HN 0.266 nan 8.250 nan 0.000 0.504 15 Q N -0.024 119.496 119.800 -0.468 0.000 2.226 15 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 15 Q C 1.770 177.508 176.000 -0.436 0.000 0.945 15 Q CA 0.686 55.983 55.803 -0.844 0.000 0.861 15 Q CB 0.088 28.040 28.738 -1.309 0.000 0.953 15 Q HN -0.050 nan 8.270 nan 0.000 0.490 16 K N 1.881 122.120 120.400 -0.268 0.000 2.148 16 K HA -0.168 4.151 4.320 -0.000 0.000 0.204 16 K C 1.805 178.381 176.600 -0.040 0.000 1.050 16 K CA 1.305 57.523 56.287 -0.116 0.000 0.942 16 K CB -0.006 32.442 32.500 -0.087 0.000 0.724 16 K HN 0.250 nan 8.250 nan 0.000 0.446 17 E N 0.198 120.373 120.200 -0.041 0.000 2.051 17 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 17 E C 1.933 178.580 176.600 0.080 0.000 0.991 17 E CA 1.478 57.894 56.400 0.027 0.000 0.799 17 E CB -0.183 29.543 29.700 0.043 0.000 0.748 17 E HN 0.339 nan 8.360 nan 0.000 0.449 18 I N 0.855 121.464 120.570 0.064 0.000 2.127 18 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 18 I C 2.540 178.835 176.117 0.298 0.000 1.075 18 I CA 1.002 62.416 61.300 0.190 0.000 1.334 18 I CB -0.253 37.788 38.000 0.068 0.000 1.040 18 I HN 0.095 nan 8.210 nan 0.000 0.405 19 V N 0.718 120.737 119.914 0.175 0.000 2.295 19 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 19 V C 2.136 178.336 176.094 0.177 0.000 1.049 19 V CA 1.992 64.400 62.300 0.179 0.000 1.024 19 V CB -0.690 31.221 31.823 0.147 0.000 0.648 19 V HN 0.409 nan 8.190 nan 0.000 0.447 20 D N 0.010 120.482 120.400 0.119 0.000 2.092 20 D HA -0.179 4.460 4.640 -0.000 0.000 0.193 20 D C 2.051 178.410 176.300 0.098 0.000 0.994 20 D CA 1.455 55.510 54.000 0.092 0.000 0.828 20 D CB -0.330 40.506 40.800 0.059 0.000 0.963 20 D HN 0.332 nan 8.370 nan 0.000 0.450 21 L N 0.864 122.147 121.223 0.100 0.000 2.042 21 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 21 L C 2.088 178.968 176.870 0.017 0.000 1.076 21 L CA 1.910 56.770 54.840 0.033 0.000 0.749 21 L CB -0.873 41.182 42.059 -0.006 0.000 0.893 21 L HN 0.036 nan 8.230 nan 0.000 0.432 22 H N -0.412 118.698 119.070 0.066 0.000 2.352 22 H HA -0.120 4.436 4.556 -0.001 0.000 0.299 22 H C 2.101 177.471 175.328 0.070 0.000 1.097 22 H CA 2.283 58.391 56.048 0.099 0.000 1.311 22 H CB -0.209 29.656 29.762 0.171 0.000 1.377 22 H HN 0.535 nan 8.280 nan 0.000 0.504 23 N N -0.974 117.835 118.700 0.183 0.000 2.354 23 N HA -0.108 4.631 4.740 -0.000 0.000 0.179 23 N C 1.817 177.362 175.510 0.057 0.000 1.021 23 N CA 0.654 53.770 53.050 0.111 0.000 0.887 23 N CB 0.067 38.614 38.487 0.100 0.000 0.974 23 N HN 0.117 nan 8.380 nan 0.000 0.437 24 S N 0.810 116.534 115.700 0.039 0.000 2.368 24 S HA 0.017 4.487 4.470 -0.000 0.000 0.225 24 S C 1.791 176.382 174.600 -0.016 0.000 1.030 24 S CA 0.858 59.064 58.200 0.010 0.000 0.999 24 S CB -0.135 63.067 63.200 0.003 0.000 0.844 24 S HN 0.209 nan 8.310 nan 0.000 0.459 25 L N 0.576 121.767 121.223 -0.053 0.000 2.109 25 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 25 L C 2.822 179.712 176.870 0.034 0.000 1.086 25 L CA 1.024 55.820 54.840 -0.073 0.000 0.760 25 L CB -0.435 41.500 42.059 -0.207 0.000 0.910 25 L HN 0.233 nan 8.230 nan 0.000 0.437 26 R N 0.667 121.191 120.500 0.040 0.000 2.073 26 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 26 R C 2.153 178.438 176.300 -0.026 0.000 1.134 26 R CA 1.737 57.853 56.100 0.027 0.000 0.952 26 R CB -0.341 29.990 30.300 0.051 0.000 0.850 26 R HN 0.436 nan 8.270 nan 0.000 0.433 27 R N 0.663 121.155 120.500 -0.014 0.000 2.319 27 R HA 0.058 4.397 4.340 -0.000 0.000 0.204 27 R C 0.674 176.955 176.300 -0.032 0.000 0.954 27 R CA 0.623 56.703 56.100 -0.033 0.000 1.066 27 R CB 0.129 30.421 30.300 -0.014 0.000 0.991 27 R HN 0.085 nan 8.270 nan 0.000 0.486 28 R N 1.093 121.584 120.500 -0.015 0.000 2.629 28 R HA 0.165 4.505 4.340 -0.000 0.000 0.386 28 R C 0.006 176.315 176.300 0.015 0.000 1.071 28 R CA -0.236 55.862 56.100 -0.003 0.000 1.104 28 R CB 1.200 31.504 30.300 0.006 0.000 1.370 28 R HN 0.085 nan 8.270 nan 0.000 0.574 29 V N -1.242 118.670 119.914 -0.003 0.000 3.051 29 V HA 0.363 4.482 4.120 -0.000 0.000 0.306 29 V C 0.301 176.427 176.094 0.053 0.000 1.083 29 V CA -0.441 61.893 62.300 0.057 0.000 1.104 29 V CB 1.685 33.478 31.823 -0.051 0.000 1.027 29 V HN 0.071 nan 8.190 nan 0.000 0.483 30 S N 3.731 119.519 115.700 0.146 0.000 2.677 30 S HA 0.628 5.097 4.470 -0.000 0.000 0.283 30 S C -2.044 172.663 174.600 0.178 0.000 1.159 30 S CA -0.973 57.292 58.200 0.108 0.000 1.001 30 S CB 1.288 64.526 63.200 0.064 0.000 1.032 30 S HN 1.054 nan 8.310 nan 0.000 0.487 31 P HA 0.182 nan 4.420 nan 0.000 0.271 31 P C -0.132 177.184 177.300 0.027 0.000 1.244 31 P CA -0.229 62.864 63.100 -0.012 0.000 0.793 31 P CB -0.023 31.567 31.700 -0.183 0.000 0.984 32 T N -2.209 112.324 114.554 -0.035 0.000 2.919 32 T HA 0.509 4.858 4.350 -0.000 0.000 0.302 32 T C 0.224 174.858 174.700 -0.110 0.000 1.031 32 T CA -0.737 61.312 62.100 -0.085 0.000 1.127 32 T CB 0.406 69.236 68.868 -0.065 0.000 0.952 32 T HN 0.594 nan 8.240 nan 0.000 0.540 33 A N 2.053 124.716 122.820 -0.262 0.000 2.312 33 A HA 0.620 4.940 4.320 -0.000 0.000 0.328 33 A C 1.070 178.583 177.584 -0.118 0.000 1.158 33 A CA -0.448 51.437 52.037 -0.253 0.000 0.821 33 A CB 1.024 19.629 19.000 -0.658 0.000 1.170 33 A HN 1.194 nan 8.150 nan 0.000 0.490 34 S N 0.203 115.871 115.700 -0.053 0.000 2.539 34 S HA 0.048 4.518 4.470 -0.000 0.000 0.221 34 S C 0.343 174.920 174.600 -0.039 0.000 0.987 34 S CA 0.288 58.461 58.200 -0.046 0.000 0.929 34 S CB -0.178 63.000 63.200 -0.037 0.000 0.832 34 S HN 0.876 nan 8.310 nan 0.000 0.492 35 N N 0.323 119.005 118.700 -0.030 0.000 2.390 35 N HA 0.268 5.008 4.740 -0.000 0.000 0.259 35 N C -0.601 174.963 175.510 0.090 0.000 1.395 35 N CA -0.410 52.643 53.050 0.004 0.000 0.852 35 N CB -0.266 38.186 38.487 -0.058 0.000 1.371 35 N HN 0.284 nan 8.380 nan 0.000 0.491 36 M N 1.649 121.268 119.600 0.032 0.000 2.194 36 M HA 0.338 4.818 4.480 -0.000 0.000 0.347 36 M C -0.761 175.571 176.300 0.053 0.000 1.439 36 M CA -0.294 55.033 55.300 0.045 0.000 1.131 36 M CB 0.232 32.790 32.600 -0.069 0.000 1.733 36 M HN 0.162 nan 8.290 nan 0.000 0.467 37 L N 4.417 125.693 121.223 0.088 0.000 2.395 37 L HA 0.334 4.674 4.340 -0.000 0.000 0.269 37 L C 0.436 177.357 176.870 0.085 0.000 1.133 37 L CA -0.439 54.440 54.840 0.066 0.000 0.812 37 L CB 0.698 42.795 42.059 0.064 0.000 1.125 37 L HN 0.605 nan 8.230 nan 0.000 0.452 38 K N 3.075 123.519 120.400 0.073 0.000 2.322 38 K HA 0.250 4.570 4.320 -0.000 0.000 0.283 38 K C -0.435 176.256 176.600 0.151 0.000 1.042 38 K CA -0.339 56.005 56.287 0.094 0.000 0.958 38 K CB 0.817 33.359 32.500 0.070 0.000 0.984 38 K HN 0.513 nan 8.250 nan 0.000 0.473 39 M N 3.946 123.635 119.600 0.148 0.000 2.274 39 M HA 0.123 4.603 4.480 -0.000 0.000 0.344 39 M C -0.523 175.856 176.300 0.132 0.000 1.161 39 M CA 0.166 55.555 55.300 0.149 0.000 1.126 39 M CB 0.828 33.510 32.600 0.136 0.000 1.522 39 M HN 0.714 nan 8.290 nan 0.000 0.461 40 E N 3.155 123.418 120.200 0.106 0.000 2.416 40 E HA 0.240 4.590 4.350 -0.000 0.000 0.273 40 E C -1.578 175.096 176.600 0.123 0.000 0.935 40 E CA -1.011 55.468 56.400 0.132 0.000 0.784 40 E CB 1.057 30.848 29.700 0.151 0.000 1.301 40 E HN 0.809 nan 8.360 nan 0.000 0.454 41 W N 2.229 123.524 121.300 -0.009 0.000 2.190 41 W HA 0.177 4.838 4.660 0.002 0.000 0.330 41 W C -1.456 175.102 176.519 0.064 0.000 1.299 41 W CA -0.192 57.139 57.345 -0.023 0.000 1.215 41 W CB 0.877 30.314 29.460 -0.037 0.000 1.147 41 W HN 0.578 nan 8.180 nan 0.000 0.563 42 Y N 8.589 128.333 120.300 -0.926 0.000 2.447 42 Y HA 0.258 4.807 4.550 -0.001 0.000 0.325 42 Y C -1.753 173.721 175.900 -0.711 0.000 0.976 42 Y CA -3.120 54.597 58.100 -0.639 0.000 1.280 42 Y CB 0.910 39.054 38.460 -0.526 0.000 1.104 42 Y HN 0.203 nan 8.280 nan 0.000 0.486 43 P HA -0.242 nan 4.420 nan 0.000 0.217 43 P C 0.948 177.979 177.300 -0.448 0.000 1.158 43 P CA 2.075 64.972 63.100 -0.337 0.000 0.887 43 P CB 0.590 32.177 31.700 -0.188 0.000 0.792 44 E N -0.831 118.926 120.200 -0.738 0.000 2.072 44 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 44 E C 2.149 178.513 176.600 -0.393 0.000 0.985 44 E CA 1.438 57.504 56.400 -0.556 0.000 0.801 44 E CB -1.067 28.242 29.700 -0.652 0.000 0.750 44 E HN 0.163 nan 8.360 nan 0.000 0.452 45 A N 0.960 123.526 122.820 -0.424 0.000 1.930 45 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 45 A C 2.353 179.762 177.584 -0.291 0.000 1.175 45 A CA 1.705 53.593 52.037 -0.248 0.000 0.627 45 A CB -0.807 18.077 19.000 -0.194 0.000 0.815 45 A HN 0.284 nan 8.150 nan 0.000 0.443 46 A N -0.256 122.322 122.820 -0.404 0.000 1.883 46 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 46 A C 2.464 180.000 177.584 -0.079 0.000 1.186 46 A CA 2.205 54.100 52.037 -0.237 0.000 0.624 46 A CB -0.967 17.980 19.000 -0.087 0.000 0.822 46 A HN 0.472 nan 8.150 nan 0.000 0.444 47 S N 0.230 115.873 115.700 -0.096 0.000 2.356 47 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 47 S C 2.047 176.635 174.600 -0.020 0.000 1.032 47 S CA 1.202 59.377 58.200 -0.043 0.000 1.005 47 S CB -0.543 62.616 63.200 -0.069 0.000 0.867 47 S HN 0.709 nan 8.310 nan 0.000 0.449 48 N N 1.581 120.249 118.700 -0.054 0.000 2.120 48 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 48 N C 1.815 177.355 175.510 0.051 0.000 1.024 48 N CA 1.430 54.472 53.050 -0.013 0.000 0.852 48 N CB -0.298 38.156 38.487 -0.055 0.000 1.003 48 N HN 0.396 nan 8.380 nan 0.000 0.424 49 A N 0.959 123.790 122.820 0.017 0.000 1.930 49 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 49 A C 2.098 179.763 177.584 0.135 0.000 1.175 49 A CA 1.489 53.576 52.037 0.084 0.000 0.627 49 A CB -0.620 18.387 19.000 0.012 0.000 0.815 49 A HN 0.548 nan 8.150 nan 0.000 0.443 50 E N -0.391 119.864 120.200 0.091 0.000 2.085 50 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 50 E C 2.200 178.865 176.600 0.109 0.000 0.994 50 E CA 1.311 57.769 56.400 0.097 0.000 0.801 50 E CB -0.072 29.672 29.700 0.074 0.000 0.743 50 E HN 0.516 nan 8.360 nan 0.000 0.453 51 R N -0.113 120.459 120.500 0.120 0.000 2.096 51 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 51 R C 2.051 178.483 176.300 0.220 0.000 1.127 51 R CA 1.687 57.870 56.100 0.138 0.000 0.968 51 R CB -0.465 29.912 30.300 0.128 0.000 0.861 51 R HN 0.484 nan 8.270 nan 0.000 0.440 52 W N 0.394 121.732 121.300 0.064 0.000 2.418 52 W HA -0.093 4.567 4.660 -0.001 0.000 0.292 52 W C 1.726 178.369 176.519 0.207 0.000 1.213 52 W CA 1.044 58.458 57.345 0.114 0.000 1.283 52 W CB -0.041 29.476 29.460 0.095 0.000 1.119 52 W HN 0.197 nan 8.180 nan 0.000 0.542 53 A N 1.217 124.082 122.820 0.076 0.000 1.902 53 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 53 A C 1.566 179.196 177.584 0.077 0.000 1.181 53 A CA 1.994 54.073 52.037 0.071 0.000 0.623 53 A CB -1.396 17.622 19.000 0.031 0.000 0.818 53 A HN 0.540 nan 8.150 nan 0.000 0.443 54 N N -0.666 118.046 118.700 0.020 0.000 2.417 54 N HA -0.117 4.623 4.740 -0.000 0.000 0.187 54 N C 1.254 176.711 175.510 -0.088 0.000 1.027 54 N CA 1.452 54.494 53.050 -0.015 0.000 0.891 54 N CB -0.206 38.286 38.487 0.008 0.000 0.956 54 N HN 0.481 nan 8.380 nan 0.000 0.442 55 T N -0.364 114.078 114.554 -0.187 0.000 2.951 55 T HA -0.053 4.296 4.350 -0.000 0.000 0.268 55 T C 1.159 175.650 174.700 -0.347 0.000 1.073 55 T CA 0.543 62.456 62.100 -0.312 0.000 1.134 55 T CB -0.284 68.204 68.868 -0.634 0.000 0.884 55 T HN 0.388 nan 8.240 nan 0.000 0.479 56 c N 2.207 120.599 118.600 -0.347 0.000 4.297 56 c HA -0.205 4.365 4.570 -0.000 0.000 0.290 56 c C 2.261 175.966 174.090 -0.641 0.000 1.444 56 c CA 0.444 56.500 56.329 -0.456 0.000 1.982 56 c CB -3.096 39.246 42.510 -0.279 0.000 1.276 56 c HN 0.777 nan 8.230 nan 0.000 0.797 57 S N -0.077 115.173 115.700 -0.750 0.000 2.442 57 S HA 0.011 4.481 4.470 -0.000 0.000 0.236 57 S C 0.994 175.251 174.600 -0.572 0.000 1.007 57 S CA 1.241 59.115 58.200 -0.543 0.000 0.965 57 S CB -0.356 62.571 63.200 -0.454 0.000 0.773 57 S HN 1.120 nan 8.310 nan 0.000 0.504 58 L N 1.436 121.909 121.223 -1.250 0.000 3.865 58 L HA -0.242 4.098 4.340 -0.000 0.000 0.408 58 L C 0.034 176.800 176.870 -0.173 0.000 1.209 58 L CA 0.707 55.000 54.840 -0.912 0.000 0.940 58 L CB -2.786 39.043 42.059 -0.384 0.000 1.971 58 L HN 0.899 nan 8.230 nan 0.000 0.899 59 N N -3.570 115.202 118.700 0.120 0.000 3.277 59 N HA 0.356 5.096 4.740 -0.000 0.000 0.278 59 N C -0.698 175.176 175.510 0.606 0.000 1.544 59 N CA -1.271 51.971 53.050 0.320 0.000 0.869 59 N CB 0.997 39.620 38.487 0.227 0.000 1.584 59 N HN -0.038 nan 8.380 nan 0.000 0.564 60 H N 0.523 119.853 119.070 0.434 0.000 2.707 60 H HA 0.179 4.735 4.556 -0.001 0.000 0.359 60 H C 0.129 175.502 175.328 0.075 0.000 1.113 60 H CA 0.224 56.440 56.048 0.279 0.000 1.422 60 H CB 1.159 30.971 29.762 0.083 0.000 1.443 60 H HN 0.591 nan 8.280 nan 0.000 0.591 61 S N 3.437 118.882 115.700 -0.424 0.000 2.610 61 S HA 0.379 4.848 4.470 -0.000 0.000 0.273 61 S C -2.536 171.729 174.600 -0.557 0.000 1.274 61 S CA -1.534 55.882 58.200 -1.308 0.000 1.023 61 S CB 1.395 63.253 63.200 -2.237 0.000 0.962 61 S HN 0.332 nan 8.310 nan 0.000 0.523 62 P HA 0.160 nan 4.420 nan 0.000 0.269 62 P C 0.255 177.408 177.300 -0.245 0.000 1.217 62 P CA -0.279 62.678 63.100 -0.239 0.000 0.783 62 P CB 0.368 31.970 31.700 -0.162 0.000 0.898 63 D N 1.254 121.540 120.400 -0.190 0.000 2.117 63 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 63 D C 1.285 177.495 176.300 -0.150 0.000 0.987 63 D CA 1.564 55.456 54.000 -0.179 0.000 0.829 63 D CB -0.697 40.008 40.800 -0.159 0.000 0.961 63 D HN 0.533 nan 8.370 nan 0.000 0.460 64 N N 0.628 119.254 118.700 -0.123 0.000 2.513 64 N HA -0.144 4.596 4.740 -0.000 0.000 0.187 64 N C 1.364 176.817 175.510 -0.096 0.000 1.056 64 N CA 0.508 53.501 53.050 -0.094 0.000 0.907 64 N CB -0.302 38.144 38.487 -0.069 0.000 0.954 64 N HN 0.138 nan 8.380 nan 0.000 0.445 65 L N -0.549 120.594 121.223 -0.132 0.000 2.567 65 L HA 0.230 4.569 4.340 -0.000 0.000 0.225 65 L C 0.890 177.686 176.870 -0.123 0.000 1.119 65 L CA 0.544 55.310 54.840 -0.123 0.000 0.871 65 L CB -0.328 41.627 42.059 -0.172 0.000 1.036 65 L HN 0.266 nan 8.230 nan 0.000 0.459 66 R N -0.776 119.640 120.500 -0.139 0.000 2.696 66 R HA 0.258 4.598 4.340 -0.000 0.000 0.355 66 R C -0.372 175.865 176.300 -0.105 0.000 1.138 66 R CA -0.128 55.896 56.100 -0.127 0.000 1.059 66 R CB 0.897 31.102 30.300 -0.159 0.000 1.380 66 R HN -0.095 nan 8.270 nan 0.000 0.578 67 V N 2.975 122.838 119.914 -0.084 0.000 2.318 67 V HA 0.292 4.412 4.120 -0.000 0.000 0.271 67 V C -0.100 175.967 176.094 -0.045 0.000 1.030 67 V CA -0.387 61.871 62.300 -0.069 0.000 0.844 67 V CB 1.163 32.949 31.823 -0.061 0.000 1.015 67 V HN 0.255 nan 8.190 nan 0.000 0.460 68 L N 4.273 125.478 121.223 -0.029 0.000 2.313 68 L HA 0.544 4.883 4.340 -0.000 0.000 0.283 68 L C 0.637 177.525 176.870 0.030 0.000 1.013 68 L CA -0.632 54.216 54.840 0.014 0.000 0.816 68 L CB 1.206 43.323 42.059 0.096 0.000 1.236 68 L HN 0.664 nan 8.230 nan 0.000 0.419 69 E N 2.552 122.768 120.200 0.027 0.000 2.269 69 E HA -0.277 4.073 4.350 -0.000 0.000 0.223 69 E C 1.103 177.719 176.600 0.027 0.000 1.244 69 E CA 0.500 56.921 56.400 0.036 0.000 0.713 69 E CB -1.125 28.619 29.700 0.074 0.000 1.178 69 E HN 1.183 nan 8.360 nan 0.000 0.370 70 G N -0.502 108.302 108.800 0.007 0.000 2.189 70 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.267 70 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.267 70 G C 0.271 175.163 174.900 -0.013 0.000 0.975 70 G CA 0.560 45.661 45.100 0.003 0.000 0.644 70 G HN 0.382 nan 8.290 nan 0.000 0.537 71 I N 0.301 120.847 120.570 -0.040 0.000 2.412 71 I HA 0.465 4.635 4.170 -0.000 0.000 0.296 71 I C 0.427 176.460 176.117 -0.139 0.000 0.987 71 I CA -1.595 59.633 61.300 -0.120 0.000 1.180 71 I CB 1.500 39.394 38.000 -0.178 0.000 1.340 71 I HN 0.142 nan 8.210 nan 0.000 0.455 72 Q N 4.369 124.069 119.800 -0.166 0.000 2.296 72 Q HA 0.294 4.634 4.340 -0.000 0.000 0.262 72 Q C -1.136 174.750 176.000 -0.190 0.000 0.981 72 Q CA 0.163 55.875 55.803 -0.152 0.000 0.905 72 Q CB 0.874 29.537 28.738 -0.125 0.000 1.186 72 Q HN 0.720 nan 8.270 nan 0.000 0.399 73 c N 3.111 121.609 118.600 -0.169 0.000 2.454 73 c HA 0.945 5.515 4.570 -0.000 0.000 0.336 73 c C 0.758 174.747 174.090 -0.169 0.000 1.189 73 c CA -0.507 55.718 56.329 -0.174 0.000 1.877 73 c CB 1.171 43.593 42.510 -0.147 0.000 2.348 73 c HN 0.981 nan 8.230 nan 0.000 0.508 74 G N 0.381 109.093 108.800 -0.148 0.000 2.522 74 G HA2 0.639 4.599 3.960 -0.000 0.000 0.304 74 G HA3 0.639 4.599 3.960 -0.000 0.000 0.304 74 G C -1.219 173.666 174.900 -0.026 0.000 1.210 74 G CA -0.090 44.922 45.100 -0.145 0.000 0.960 74 G HN 0.873 nan 8.290 nan 0.000 0.497 75 E N -1.212 118.969 120.200 -0.033 0.000 2.372 75 E HA 0.548 4.898 4.350 -0.000 0.000 0.279 75 E C -1.523 175.175 176.600 0.163 0.000 0.946 75 E CA -0.676 55.770 56.400 0.077 0.000 0.769 75 E CB 1.789 31.531 29.700 0.070 0.000 1.230 75 E HN 0.363 nan 8.360 nan 0.000 0.442 76 S N 3.133 118.911 115.700 0.129 0.000 2.538 76 S HA 0.630 5.100 4.470 -0.000 0.000 0.288 76 S C -0.563 174.134 174.600 0.162 0.000 1.108 76 S CA -0.737 57.462 58.200 -0.001 0.000 0.971 76 S CB 0.945 63.753 63.200 -0.654 0.000 1.041 76 S HN 0.527 nan 8.310 nan 0.000 0.483 77 I N -0.102 120.674 120.570 0.343 0.000 3.002 77 I HA 0.833 5.003 4.170 -0.000 0.000 0.310 77 I C -1.805 174.719 176.117 0.679 0.000 1.087 77 I CA -1.089 60.469 61.300 0.431 0.000 1.017 77 I CB 2.131 40.205 38.000 0.124 0.000 1.226 77 I HN 0.673 nan 8.210 nan 0.000 0.443 78 Y N 3.896 124.409 120.300 0.354 0.000 2.521 78 Y HA 0.628 5.178 4.550 -0.000 0.000 0.332 78 Y C -1.593 174.427 175.900 0.200 0.000 1.121 78 Y CA -1.039 57.158 58.100 0.163 0.000 1.037 78 Y CB 2.157 40.544 38.460 -0.122 0.000 1.330 78 Y HN 0.561 nan 8.280 nan 0.000 0.452 79 M N 4.513 123.779 119.600 -0.557 0.000 2.465 79 M HA 0.768 5.248 4.480 -0.000 0.000 0.316 79 M C -0.901 175.008 176.300 -0.652 0.000 1.121 79 M CA -0.743 54.340 55.300 -0.362 0.000 0.934 79 M CB 1.118 33.348 32.600 -0.617 0.000 1.692 79 M HN 0.670 nan 8.290 nan 0.000 0.444 80 S N 0.195 115.912 115.700 0.029 0.000 2.547 80 S HA 0.546 5.015 4.470 -0.000 0.000 0.270 80 S C -0.218 174.712 174.600 0.550 0.000 1.150 80 S CA -0.693 57.633 58.200 0.210 0.000 0.850 80 S CB 1.679 65.020 63.200 0.234 0.000 1.118 80 S HN 0.557 nan 8.310 nan 0.000 0.461 81 S N 0.924 116.957 115.700 0.556 0.000 2.558 81 S HA 0.235 4.704 4.470 -0.000 0.000 0.217 81 S C -0.119 174.593 174.600 0.188 0.000 0.975 81 S CA 0.084 58.519 58.200 0.391 0.000 0.912 81 S CB -0.534 62.809 63.200 0.237 0.000 0.776 81 S HN 0.711 nan 8.310 nan 0.000 0.526 82 N N 1.379 120.114 118.700 0.059 0.000 2.372 82 N HA 0.547 5.287 4.740 -0.000 0.000 0.291 82 N C -0.759 174.482 175.510 -0.448 0.000 1.024 82 N CA -0.348 52.607 53.050 -0.159 0.000 0.873 82 N CB 1.161 39.611 38.487 -0.062 0.000 1.206 82 N HN 0.092 nan 8.380 nan 0.000 0.486 83 A N 2.608 124.973 122.820 -0.758 0.000 2.473 83 A HA 0.219 4.538 4.320 -0.000 0.000 0.282 83 A C 0.140 177.575 177.584 -0.248 0.000 1.163 83 A CA 0.044 51.630 52.037 -0.753 0.000 0.827 83 A CB -0.353 18.363 19.000 -0.473 0.000 1.098 83 A HN 0.589 nan 8.150 nan 0.000 0.515 84 R N 1.572 121.994 120.500 -0.131 0.000 2.732 84 R HA 0.551 4.891 4.340 -0.000 0.000 0.278 84 R C 0.336 176.505 176.300 -0.218 0.000 0.976 84 R CA -0.407 55.572 56.100 -0.203 0.000 0.963 84 R CB 1.384 31.486 30.300 -0.330 0.000 1.150 84 R HN 0.727 nan 8.270 nan 0.000 0.478 85 T N -2.048 112.401 114.554 -0.175 0.000 2.898 85 T HA 0.037 4.386 4.350 -0.000 0.000 0.301 85 T C 0.695 175.275 174.700 -0.199 0.000 1.049 85 T CA -0.457 61.585 62.100 -0.097 0.000 1.095 85 T CB 0.548 69.411 68.868 -0.009 0.000 0.976 85 T HN 0.634 nan 8.240 nan 0.000 0.539 86 W N 1.275 122.564 121.300 -0.018 0.000 2.468 86 W HA 0.010 4.670 4.660 0.000 0.000 0.262 86 W C 2.654 179.111 176.519 -0.103 0.000 1.241 86 W CA 0.917 58.232 57.345 -0.050 0.000 1.232 86 W CB -0.800 28.709 29.460 0.081 0.000 1.124 86 W HN 0.764 nan 8.180 nan 0.000 0.597 87 T N -0.546 114.078 114.554 0.116 0.000 2.857 87 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 87 T C 1.426 176.154 174.700 0.046 0.000 1.048 87 T CA 1.390 63.546 62.100 0.093 0.000 1.139 87 T CB -0.173 68.769 68.868 0.124 0.000 0.874 87 T HN 0.231 nan 8.240 nan 0.000 0.455 88 E N 0.455 120.596 120.200 -0.097 0.000 2.028 88 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 88 E C 2.227 178.588 176.600 -0.398 0.000 0.988 88 E CA 0.838 57.120 56.400 -0.196 0.000 0.799 88 E CB -0.079 29.455 29.700 -0.276 0.000 0.755 88 E HN 0.290 nan 8.360 nan 0.000 0.447 89 I N 1.270 121.437 120.570 -0.671 0.000 2.127 89 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 89 I C 2.503 177.999 176.117 -1.036 0.000 1.075 89 I CA 1.433 62.032 61.300 -1.167 0.000 1.334 89 I CB -1.135 36.050 38.000 -1.358 0.000 1.040 89 I HN 0.203 nan 8.210 nan 0.000 0.405 90 I N 0.000 120.258 120.570 -0.520 0.000 2.151 90 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 90 I C 2.734 178.812 176.117 -0.066 0.000 1.080 90 I CA 1.458 62.690 61.300 -0.113 0.000 1.339 90 I CB -0.645 37.336 38.000 -0.031 0.000 1.039 90 I HN 0.313 nan 8.210 nan 0.000 0.409 91 H N 0.476 119.502 119.070 -0.074 0.000 2.387 91 H HA -0.077 4.478 4.556 -0.001 0.000 0.299 91 H C 2.414 177.764 175.328 0.036 0.000 1.090 91 H CA 1.309 57.375 56.048 0.030 0.000 1.332 91 H CB -0.146 29.604 29.762 -0.020 0.000 1.386 91 H HN 0.337 nan 8.280 nan 0.000 0.516 92 L N -0.671 120.503 121.223 -0.082 0.000 2.046 92 L HA -0.221 4.118 4.340 -0.000 0.000 0.208 92 L C 2.603 179.492 176.870 0.032 0.000 1.077 92 L CA 0.864 55.615 54.840 -0.148 0.000 0.747 92 L CB -0.367 41.397 42.059 -0.491 0.000 0.896 92 L HN 0.327 nan 8.230 nan 0.000 0.432 93 W N -0.483 120.830 121.300 0.022 0.000 2.381 93 W HA -0.183 4.476 4.660 -0.001 0.000 0.301 93 W C 2.674 179.343 176.519 0.250 0.000 1.205 93 W CA 1.224 58.642 57.345 0.122 0.000 1.285 93 W CB -1.168 28.412 29.460 0.199 0.000 1.133 93 W HN 0.350 nan 8.180 nan 0.000 0.521 94 H N 0.763 120.087 119.070 0.422 0.000 2.387 94 H HA -0.129 4.427 4.556 0.000 0.000 0.299 94 H C 1.232 176.819 175.328 0.431 0.000 1.090 94 H CA 1.767 58.087 56.048 0.453 0.000 1.332 94 H CB -0.147 29.818 29.762 0.337 0.000 1.386 94 H HN -0.025 nan 8.280 nan 0.000 0.516 95 D N 0.941 121.504 120.400 0.271 0.000 2.271 95 D HA -0.153 4.487 4.640 -0.000 0.000 0.207 95 D C 1.738 177.878 176.300 -0.266 0.000 0.983 95 D CA 0.780 54.771 54.000 -0.015 0.000 0.878 95 D CB -0.293 40.510 40.800 0.004 0.000 0.920 95 D HN 0.654 nan 8.370 nan 0.000 0.479 96 E N 0.004 120.175 120.200 -0.050 0.000 2.331 96 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 96 E C 1.843 178.336 176.600 -0.179 0.000 1.008 96 E CA 0.420 56.797 56.400 -0.038 0.000 0.843 96 E CB -0.396 29.396 29.700 0.154 0.000 0.761 96 E HN 0.628 nan 8.360 nan 0.000 0.507 97 Y N 1.039 121.065 120.300 -0.457 0.000 2.384 97 Y HA -0.127 4.422 4.550 -0.000 0.000 0.289 97 Y C 1.509 177.290 175.900 -0.198 0.000 1.152 97 Y CA 0.802 58.482 58.100 -0.700 0.000 1.258 97 Y CB -0.355 37.375 38.460 -1.216 0.000 0.979 97 Y HN -0.171 nan 8.280 nan 0.000 0.549 98 K N 0.698 120.632 120.400 -0.776 0.000 2.280 98 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 98 K C 0.456 176.975 176.600 -0.135 0.000 1.047 98 K CA 1.481 57.487 56.287 -0.468 0.000 0.942 98 K CB -0.299 31.902 32.500 -0.497 0.000 0.739 98 K HN 0.576 nan 8.250 nan 0.000 0.457 99 N N -0.168 118.497 118.700 -0.058 0.000 2.328 99 N HA 0.098 4.838 4.740 -0.000 0.000 0.247 99 N C -1.233 174.376 175.510 0.164 0.000 1.165 99 N CA -0.348 52.726 53.050 0.040 0.000 0.873 99 N CB 0.414 38.925 38.487 0.039 0.000 1.125 99 N HN -0.043 nan 8.380 nan 0.000 0.513 100 F N 0.917 120.863 119.950 -0.007 0.000 2.563 100 F HA 0.544 5.071 4.527 -0.000 0.000 0.316 100 F C -1.107 174.742 175.800 0.082 0.000 1.076 100 F CA -0.919 57.117 58.000 0.060 0.000 0.921 100 F CB 1.443 40.504 39.000 0.102 0.000 1.209 100 F HN -0.342 nan 8.300 nan 0.000 0.462 101 V N 6.196 125.619 119.914 -0.819 0.000 2.488 101 V HA 0.138 4.258 4.120 -0.000 0.000 0.293 101 V C -1.070 174.543 176.094 -0.803 0.000 1.027 101 V CA -0.973 61.000 62.300 -0.544 0.000 0.862 101 V CB 1.167 32.838 31.823 -0.253 0.000 1.008 101 V HN 0.710 nan 8.190 nan 0.000 0.428 102 Y N 4.578 124.525 120.300 -0.588 0.000 2.865 102 Y HA 0.291 4.840 4.550 -0.001 0.000 0.338 102 Y C 1.423 177.171 175.900 -0.253 0.000 1.269 102 Y CA 2.221 60.113 58.100 -0.347 0.000 1.585 102 Y CB 0.429 38.839 38.460 -0.084 0.000 1.224 102 Y HN 1.024 nan 8.280 nan 0.000 0.554 103 G N 2.873 111.209 108.800 -0.773 0.000 2.336 103 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.233 103 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.233 103 G C 0.676 175.420 174.900 -0.260 0.000 1.053 103 G CA 0.435 45.261 45.100 -0.457 0.000 0.625 103 G HN 0.686 nan 8.290 nan 0.000 0.511 104 V N 0.431 120.185 119.914 -0.267 0.000 2.436 104 V HA 0.564 4.683 4.120 -0.000 0.000 0.240 104 V C 2.155 178.151 176.094 -0.163 0.000 1.040 104 V CA 2.541 64.734 62.300 -0.178 0.000 1.052 104 V CB -0.332 31.400 31.823 -0.153 0.000 0.707 104 V HN 2.204 nan 8.190 nan 0.000 0.469 105 G N -0.273 108.352 108.800 -0.292 0.000 2.460 105 G HA2 0.121 4.081 3.960 -0.000 0.000 0.207 105 G HA3 0.121 4.081 3.960 -0.000 0.000 0.207 105 G C 0.056 174.976 174.900 0.033 0.000 1.170 105 G CA -0.083 44.981 45.100 -0.059 0.000 1.151 105 G HN 1.142 nan 8.290 nan 0.000 0.575 106 A N 0.171 123.080 122.820 0.148 0.000 2.477 106 A HA 0.609 4.928 4.320 -0.000 0.000 0.246 106 A C 0.268 177.888 177.584 0.061 0.000 1.078 106 A CA 1.175 53.300 52.037 0.148 0.000 0.770 106 A CB 0.241 19.316 19.000 0.126 0.000 1.011 106 A HN 1.674 nan 8.150 nan 0.000 0.494 107 N N 2.215 120.950 118.700 0.058 0.000 2.621 107 N HA 0.385 5.125 4.740 -0.000 0.000 0.271 107 N C -2.933 172.594 175.510 0.028 0.000 1.181 107 N CA -1.135 51.929 53.050 0.023 0.000 0.805 107 N CB 2.080 40.564 38.487 -0.005 0.000 1.351 107 N HN 0.427 nan 8.380 nan 0.000 0.539 108 P HA 0.235 nan 4.420 nan 0.000 0.272 108 P C -2.066 175.257 177.300 0.037 0.000 1.230 108 P CA -0.971 62.144 63.100 0.026 0.000 0.788 108 P CB 0.886 32.599 31.700 0.022 0.000 0.949 109 P HA -0.190 nan 4.420 nan 0.000 0.218 109 P C 1.525 178.852 177.300 0.046 0.000 1.152 109 P CA 2.310 65.432 63.100 0.037 0.000 0.857 109 P CB -0.428 31.287 31.700 0.025 0.000 0.787 110 G N -1.733 107.092 108.800 0.042 0.000 2.712 110 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.212 110 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.212 110 G C 0.442 175.377 174.900 0.058 0.000 1.142 110 G CA -0.002 45.125 45.100 0.045 0.000 0.789 110 G HN 0.224 nan 8.290 nan 0.000 0.535 111 S N -0.145 115.594 115.700 0.065 0.000 2.560 111 S HA 0.251 4.721 4.470 -0.000 0.000 0.284 111 S C 0.233 174.895 174.600 0.103 0.000 1.327 111 S CA -0.409 57.839 58.200 0.080 0.000 1.055 111 S CB 1.896 65.144 63.200 0.080 0.000 0.868 111 S HN 0.028 nan 8.310 nan 0.000 0.506 112 V N 3.371 123.354 119.914 0.115 0.000 2.432 112 V HA 0.332 4.451 4.120 -0.000 0.000 0.271 112 V C 1.216 177.414 176.094 0.173 0.000 1.046 112 V CA 0.115 62.502 62.300 0.145 0.000 0.945 112 V CB 0.733 32.665 31.823 0.182 0.000 0.992 112 V HN 1.155 nan 8.190 nan 0.000 0.471 113 T N -0.096 114.554 114.554 0.160 0.000 3.087 113 T HA 0.139 4.489 4.350 -0.000 0.000 0.283 113 T C 1.604 176.351 174.700 0.079 0.000 0.956 113 T CA 0.485 62.681 62.100 0.161 0.000 0.894 113 T CB 0.450 69.437 68.868 0.199 0.000 1.160 113 T HN 0.625 nan 8.240 nan 0.000 0.532 114 G N 1.343 110.150 108.800 0.013 0.000 2.432 114 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 114 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 114 G C 1.175 175.934 174.900 -0.236 0.000 1.135 114 G CA 0.922 45.928 45.100 -0.157 0.000 0.767 114 G HN 0.665 nan 8.290 nan 0.000 0.550 115 H N -2.107 116.961 119.070 -0.004 0.000 2.462 115 H HA 0.019 4.574 4.556 -0.001 0.000 0.292 115 H C 1.957 177.297 175.328 0.021 0.000 1.049 115 H CA 1.214 57.227 56.048 -0.059 0.000 1.334 115 H CB -0.113 29.692 29.762 0.071 0.000 1.404 115 H HN 0.470 nan 8.280 nan 0.000 0.544 116 Y N 1.612 121.956 120.300 0.074 0.000 2.206 116 Y HA -0.174 4.376 4.550 -0.001 0.000 0.292 116 Y C 2.506 178.376 175.900 -0.049 0.000 1.123 116 Y CA 1.610 59.728 58.100 0.030 0.000 1.142 116 Y CB -0.646 37.785 38.460 -0.049 0.000 1.006 116 Y HN 0.225 nan 8.280 nan 0.000 0.518 117 T N -1.238 113.018 114.554 -0.496 0.000 2.788 117 T HA -0.266 4.083 4.350 -0.000 0.000 0.268 117 T C 1.749 176.336 174.700 -0.187 0.000 1.044 117 T CA 1.583 63.415 62.100 -0.446 0.000 1.139 117 T CB -0.607 68.145 68.868 -0.193 0.000 0.867 117 T HN 0.382 nan 8.240 nan 0.000 0.454 118 Q N 1.369 121.000 119.800 -0.281 0.000 2.170 118 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 118 Q C 2.047 177.787 176.000 -0.434 0.000 0.976 118 Q CA 1.387 56.941 55.803 -0.416 0.000 0.858 118 Q CB -0.762 27.604 28.738 -0.620 0.000 0.907 118 Q HN 0.743 nan 8.270 nan 0.000 0.433 119 I N -0.126 120.267 120.570 -0.296 0.000 2.315 119 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 119 I C 1.636 177.757 176.117 0.008 0.000 1.117 119 I CA 1.129 62.379 61.300 -0.084 0.000 1.404 119 I CB -0.187 37.851 38.000 0.063 0.000 1.071 119 I HN 0.194 nan 8.210 nan 0.000 0.419 120 V N -3.373 116.502 119.914 -0.064 0.000 3.444 120 V HA 0.106 4.226 4.120 -0.000 0.000 0.308 120 V C 0.519 176.713 176.094 0.168 0.000 1.371 120 V CA -0.718 61.605 62.300 0.039 0.000 1.141 120 V CB -0.756 31.071 31.823 0.007 0.000 1.037 120 V HN 0.341 nan 8.190 nan 0.000 0.433 121 W N 2.867 124.131 121.300 -0.060 0.000 2.565 121 W HA 0.148 4.807 4.660 -0.001 0.000 0.325 121 W C 1.501 178.016 176.519 -0.006 0.000 1.408 121 W CA -0.083 57.249 57.345 -0.021 0.000 1.350 121 W CB 0.491 29.854 29.460 -0.162 0.000 1.426 121 W HN 0.726 nan 8.180 nan 0.000 0.538 122 Y N 2.855 123.058 120.300 -0.160 0.000 2.139 122 Y HA -0.375 4.175 4.550 -0.000 0.000 0.282 122 Y C 2.104 178.030 175.900 0.042 0.000 1.179 122 Y CA 2.506 60.569 58.100 -0.061 0.000 1.161 122 Y CB -0.747 37.656 38.460 -0.095 0.000 0.970 122 Y HN 0.520 nan 8.280 nan 0.000 0.511 123 Q N 0.745 119.773 119.800 -1.287 0.000 2.311 123 Q HA 0.019 4.359 4.340 -0.000 0.000 0.203 123 Q C -0.067 175.945 176.000 0.021 0.000 0.954 123 Q CA 0.790 56.199 55.803 -0.656 0.000 0.885 123 Q CB 0.056 28.337 28.738 -0.762 0.000 0.963 123 Q HN 0.472 nan 8.270 nan 0.000 0.471 124 T N 1.839 116.472 114.554 0.132 0.000 2.727 124 T HA 0.078 4.428 4.350 -0.000 0.000 0.295 124 T C -0.254 174.543 174.700 0.163 0.000 0.915 124 T CA -0.360 61.813 62.100 0.122 0.000 1.066 124 T CB 0.291 69.202 68.868 0.071 0.000 0.891 124 T HN 0.372 nan 8.240 nan 0.000 0.516 125 Y N 1.476 121.762 120.300 -0.023 0.000 2.445 125 Y HA 0.511 5.060 4.550 -0.001 0.000 0.247 125 Y C 0.427 176.293 175.900 -0.056 0.000 1.129 125 Y CA -0.990 57.100 58.100 -0.016 0.000 1.251 125 Y CB 0.281 38.735 38.460 -0.010 0.000 1.176 125 Y HN 0.243 nan 8.280 nan 0.000 0.522 126 R N 1.333 121.510 120.500 -0.538 0.000 2.670 126 R HA 0.864 5.204 4.340 -0.000 0.000 0.289 126 R C -1.226 174.845 176.300 -0.381 0.000 0.965 126 R CA -0.633 55.134 56.100 -0.554 0.000 0.899 126 R CB 2.011 31.672 30.300 -1.065 0.000 1.173 126 R HN 0.282 nan 8.270 nan 0.000 0.456 127 A N 0.785 123.387 122.820 -0.363 0.000 2.594 127 A HA 0.831 5.151 4.320 -0.000 0.000 0.295 127 A C -1.210 175.924 177.584 -0.751 0.000 1.071 127 A CA -0.680 51.051 52.037 -0.511 0.000 0.685 127 A CB 2.293 20.964 19.000 -0.549 0.000 1.285 127 A HN 0.765 nan 8.150 nan 0.000 0.405 128 G N -0.545 107.759 108.800 -0.826 0.000 2.719 128 G HA2 0.600 4.560 3.960 -0.000 0.000 0.298 128 G HA3 0.600 4.560 3.960 -0.000 0.000 0.298 128 G C -0.925 173.597 174.900 -0.629 0.000 1.411 128 G CA -0.266 44.156 45.100 -1.131 0.000 0.991 128 G HN 1.262 nan 8.290 nan 0.000 0.509 129 c N -0.066 118.291 118.600 -0.406 0.000 3.213 129 c HA 1.059 5.629 4.570 -0.000 0.000 0.319 129 c C 0.218 174.295 174.090 -0.022 0.000 1.386 129 c CA -0.134 56.084 56.329 -0.186 0.000 1.494 129 c CB 1.342 43.590 42.510 -0.437 0.000 1.905 129 c HN 1.556 nan 8.230 nan 0.000 0.456 130 A N -0.165 122.761 122.820 0.178 0.000 2.597 130 A HA 0.803 5.122 4.320 -0.000 0.000 0.292 130 A C -1.801 176.100 177.584 0.529 0.000 1.057 130 A CA -0.330 51.905 52.037 0.329 0.000 0.674 130 A CB 0.957 20.066 19.000 0.182 0.000 1.278 130 A HN 1.839 nan 8.150 nan 0.000 0.416 131 V N 0.316 120.462 119.914 0.386 0.000 2.876 131 V HA 0.908 5.028 4.120 -0.000 0.000 0.312 131 V C -0.373 175.723 176.094 0.003 0.000 1.085 131 V CA 0.269 62.606 62.300 0.062 0.000 0.945 131 V CB 2.086 33.788 31.823 -0.201 0.000 1.017 131 V HN 1.818 nan 8.190 nan 0.000 0.428 132 S N 4.241 119.899 115.700 -0.070 0.000 2.542 132 S HA 0.624 5.094 4.470 -0.000 0.000 0.293 132 S C -1.634 172.901 174.600 -0.109 0.000 1.089 132 S CA -0.461 57.723 58.200 -0.028 0.000 0.961 132 S CB 1.540 64.760 63.200 0.032 0.000 1.062 132 S HN 0.943 nan 8.310 nan 0.000 0.483 133 Y N 3.312 123.456 120.300 -0.260 0.000 2.367 133 Y HA 0.517 5.067 4.550 0.000 0.000 0.342 133 Y C -0.617 175.144 175.900 -0.233 0.000 0.979 133 Y CA -1.162 56.698 58.100 -0.400 0.000 1.161 133 Y CB 0.309 38.566 38.460 -0.340 0.000 1.155 133 Y HN 0.714 nan 8.280 nan 0.000 0.503 134 c N 9.981 128.214 118.600 -0.611 0.000 2.621 134 c HA 0.253 4.823 4.570 -0.000 0.000 0.272 134 c C -1.137 172.587 174.090 -0.610 0.000 1.119 134 c CA -1.234 54.803 56.329 -0.486 0.000 1.593 134 c CB 0.159 42.513 42.510 -0.261 0.000 1.749 134 c HN 0.726 nan 8.230 nan 0.000 0.420 135 P HA -0.075 nan 4.420 nan 0.000 0.234 135 P C 1.038 178.176 177.300 -0.269 0.000 1.167 135 P CA 1.258 64.015 63.100 -0.571 0.000 0.763 135 P CB 0.493 31.904 31.700 -0.482 0.000 0.835 136 S N -1.951 113.607 115.700 -0.236 0.000 2.666 136 S HA 0.206 4.676 4.470 -0.000 0.000 0.239 136 S C 0.919 175.431 174.600 -0.146 0.000 1.031 136 S CA -0.279 57.826 58.200 -0.158 0.000 1.015 136 S CB -0.030 63.092 63.200 -0.129 0.000 0.981 136 S HN 0.012 nan 8.310 nan 0.000 0.547 137 S N 0.854 116.456 115.700 -0.162 0.000 2.661 137 S HA 0.605 5.075 4.470 -0.000 0.000 0.265 137 S C 1.673 176.201 174.600 -0.120 0.000 1.225 137 S CA 0.059 58.177 58.200 -0.136 0.000 0.986 137 S CB 0.784 63.893 63.200 -0.151 0.000 1.008 137 S HN 0.513 nan 8.310 nan 0.000 0.565 138 A N -0.024 122.739 122.820 -0.094 0.000 1.851 138 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 138 A C 0.274 177.674 177.584 -0.307 0.000 1.195 138 A CA 1.236 53.167 52.037 -0.177 0.000 0.622 138 A CB -0.630 18.327 19.000 -0.072 0.000 0.831 138 A HN 0.702 nan 8.150 nan 0.000 0.444 139 W N -1.917 119.340 121.300 -0.072 0.000 2.485 139 W HA 0.590 5.250 4.660 -0.001 0.000 0.364 139 W C 1.240 177.746 176.519 -0.021 0.000 1.171 139 W CA 0.024 57.359 57.345 -0.017 0.000 1.304 139 W CB 1.082 30.548 29.460 0.010 0.000 1.335 139 W HN -0.005 nan 8.180 nan 0.000 0.643 140 S N -0.544 115.352 115.700 0.327 0.000 2.502 140 S HA 0.117 4.587 4.470 -0.000 0.000 0.215 140 S C -0.790 173.901 174.600 0.151 0.000 1.009 140 S CA 0.243 58.555 58.200 0.187 0.000 0.908 140 S CB -0.055 63.348 63.200 0.339 0.000 0.801 140 S HN 0.273 nan 8.310 nan 0.000 0.505 141 Y N 0.867 121.302 120.300 0.226 0.000 2.363 141 Y HA 0.473 5.022 4.550 -0.001 0.000 0.325 141 Y C -0.962 175.037 175.900 0.165 0.000 0.984 141 Y CA -1.767 56.416 58.100 0.137 0.000 1.248 141 Y CB 0.604 39.177 38.460 0.190 0.000 1.116 141 Y HN 0.079 nan 8.280 nan 0.000 0.470 142 F N 5.097 125.004 119.950 -0.071 0.000 2.350 142 F HA 0.464 4.991 4.527 0.000 0.000 0.365 142 F C -1.259 174.506 175.800 -0.058 0.000 1.122 142 F CA -1.625 56.371 58.000 -0.007 0.000 1.139 142 F CB -0.049 38.917 39.000 -0.057 0.000 1.220 142 F HN 0.289 nan 8.300 nan 0.000 0.499 143 Y N 4.238 124.510 120.300 -0.047 0.000 2.334 143 Y HA 0.633 5.182 4.550 -0.001 0.000 0.328 143 Y C -0.371 175.528 175.900 -0.001 0.000 1.130 143 Y CA -1.008 57.078 58.100 -0.024 0.000 1.163 143 Y CB 1.498 39.880 38.460 -0.132 0.000 1.207 143 Y HN 0.239 nan 8.280 nan 0.000 0.471 144 V N 2.485 122.637 119.914 0.396 0.000 2.668 144 V HA 0.387 4.506 4.120 -0.000 0.000 0.304 144 V C -0.913 175.397 176.094 0.359 0.000 1.071 144 V CA -0.956 61.517 62.300 0.288 0.000 0.894 144 V CB 1.705 33.574 31.823 0.077 0.000 1.008 144 V HN 0.877 nan 8.190 nan 0.000 0.425 145 c N 4.177 122.926 118.600 0.249 0.000 2.455 145 c HA 0.700 5.270 4.570 -0.000 0.000 0.320 145 c C -0.319 173.600 174.090 -0.285 0.000 1.226 145 c CA -0.558 55.733 56.329 -0.063 0.000 1.569 145 c CB 1.637 44.107 42.510 -0.067 0.000 2.200 145 c HN 0.914 nan 8.230 nan 0.000 0.491 146 Q N 2.236 121.760 119.800 -0.461 0.000 2.321 146 Q HA 0.511 4.850 4.340 -0.000 0.000 0.270 146 Q C -1.762 173.923 176.000 -0.526 0.000 1.032 146 Q CA -0.418 55.170 55.803 -0.359 0.000 0.784 146 Q CB 2.365 30.983 28.738 -0.200 0.000 1.264 146 Q HN 0.715 nan 8.270 nan 0.000 0.448 147 Y N 0.029 120.198 120.300 -0.219 0.000 2.446 147 Y HA 0.593 5.143 4.550 -0.000 0.000 0.338 147 Y C -0.102 175.617 175.900 -0.302 0.000 1.055 147 Y CA -0.864 57.078 58.100 -0.262 0.000 1.101 147 Y CB 1.650 39.972 38.460 -0.230 0.000 1.221 147 Y HN 0.537 nan 8.280 nan 0.000 0.460 148 c N 3.763 122.215 118.600 -0.246 0.000 2.608 148 c HA 0.457 5.027 4.570 -0.000 0.000 0.325 148 c C -2.483 171.347 174.090 -0.435 0.000 1.147 148 c CA -1.713 54.394 56.329 -0.370 0.000 1.359 148 c CB 1.893 44.097 42.510 -0.510 0.000 1.912 148 c HN 0.512 nan 8.230 nan 0.000 0.466 149 P HA 0.133 nan 4.420 nan 0.000 0.274 149 P C -0.046 177.095 177.300 -0.265 0.000 1.237 149 P CA 0.321 63.212 63.100 -0.348 0.000 0.793 149 P CB 0.756 32.148 31.700 -0.512 0.000 0.977 150 S N 0.213 115.746 115.700 -0.278 0.000 2.563 150 S HA 0.348 4.818 4.470 -0.000 0.000 0.284 150 S C 0.693 174.987 174.600 -0.510 0.000 1.331 150 S CA 0.185 58.198 58.200 -0.312 0.000 1.047 150 S CB -0.607 62.429 63.200 -0.274 0.000 0.859 150 S HN 0.637 nan 8.310 nan 0.000 0.514 151 G N 1.544 109.879 108.800 -0.774 0.000 2.795 151 G HA2 0.433 4.393 3.960 -0.000 0.000 0.267 151 G HA3 0.433 4.393 3.960 -0.000 0.000 0.267 151 G C -0.564 173.435 174.900 -1.502 0.000 1.362 151 G CA -0.923 43.142 45.100 -1.725 0.000 1.048 151 G HN 0.984 nan 8.290 nan 0.000 0.547 152 N N -1.255 116.183 118.700 -2.104 0.000 2.671 152 N HA -0.205 4.535 4.740 -0.000 0.000 0.261 152 N C -0.802 174.346 175.510 -0.603 0.000 1.053 152 N CA 0.014 52.468 53.050 -0.992 0.000 0.732 152 N CB -0.835 37.312 38.487 -0.566 0.000 0.887 152 N HN 0.345 nan 8.380 nan 0.000 0.546 153 F N 2.019 121.617 119.950 -0.588 0.000 2.504 153 F HA 0.071 4.597 4.527 -0.001 0.000 0.369 153 F C 1.187 176.940 175.800 -0.078 0.000 1.082 153 F CA -0.183 57.694 58.000 -0.205 0.000 1.216 153 F CB 0.516 39.530 39.000 0.023 0.000 1.108 153 F HN 0.133 nan 8.300 nan 0.000 0.554 154 Q N 4.899 124.330 119.800 -0.614 0.000 3.359 154 Q HA 0.028 4.368 4.340 -0.000 0.000 0.378 154 Q C 1.047 176.988 176.000 -0.100 0.000 1.043 154 Q CA 1.224 56.806 55.803 -0.369 0.000 1.248 154 Q CB -0.433 28.015 28.738 -0.484 0.000 0.987 154 Q HN 1.125 nan 8.270 nan 0.000 0.436 155 G N 2.987 111.776 108.800 -0.019 0.000 2.182 155 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.248 155 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.248 155 G C 0.169 175.145 174.900 0.127 0.000 1.042 155 G CA 0.338 45.469 45.100 0.051 0.000 0.775 155 G HN 0.618 nan 8.290 nan 0.000 0.501 156 K N -0.808 119.704 120.400 0.187 0.000 3.017 156 K HA 0.136 4.456 4.320 -0.000 0.000 0.178 156 K C 1.554 178.358 176.600 0.340 0.000 1.103 156 K CA 0.524 56.960 56.287 0.249 0.000 1.084 156 K CB 0.170 32.879 32.500 0.348 0.000 0.711 156 K HN 0.353 nan 8.250 nan 0.000 0.416 157 T N -2.694 112.021 114.554 0.269 0.000 3.113 157 T HA 0.093 4.443 4.350 -0.000 0.000 0.256 157 T C 1.814 176.696 174.700 0.302 0.000 1.131 157 T CA 0.605 62.904 62.100 0.333 0.000 1.074 157 T CB 0.212 69.188 68.868 0.180 0.000 0.944 157 T HN 0.138 nan 8.240 nan 0.000 0.516 158 A N 2.140 125.070 122.820 0.184 0.000 2.014 158 A HA 0.165 4.484 4.320 -0.000 0.000 0.218 158 A C 1.833 179.302 177.584 -0.192 0.000 1.163 158 A CA 1.125 53.214 52.037 0.087 0.000 0.652 158 A CB -0.586 18.377 19.000 -0.061 0.000 0.808 158 A HN 0.660 nan 8.150 nan 0.000 0.449 159 T N -2.694 111.715 114.554 -0.242 0.000 3.331 159 T HA 0.450 4.800 4.350 -0.000 0.000 0.381 159 T C -1.945 172.528 174.700 -0.378 0.000 1.656 159 T CA -1.337 60.446 62.100 -0.528 0.000 1.453 159 T CB 1.336 69.956 68.868 -0.414 0.000 1.066 159 T HN 0.169 nan 8.240 nan 0.000 0.655 160 P HA 0.078 nan 4.420 nan 0.000 0.242 160 P C -0.510 176.586 177.300 -0.339 0.000 1.197 160 P CA 0.461 63.248 63.100 -0.522 0.000 0.765 160 P CB -0.490 31.169 31.700 -0.070 0.000 0.936 161 Y N -3.723 116.526 120.300 -0.085 0.000 2.774 161 Y HA 0.525 5.075 4.550 0.000 0.000 0.346 161 Y C -1.016 174.845 175.900 -0.065 0.000 1.222 161 Y CA -2.058 55.984 58.100 -0.097 0.000 1.088 161 Y CB 0.352 38.826 38.460 0.024 0.000 1.354 161 Y HN -0.408 nan 8.280 nan 0.000 0.455 162 K N 1.679 122.113 120.400 0.057 0.000 2.172 162 K HA 0.607 4.926 4.320 -0.000 0.000 0.276 162 K C -1.237 175.444 176.600 0.136 0.000 1.013 162 K CA -0.639 55.664 56.287 0.027 0.000 0.913 162 K CB 0.676 33.103 32.500 -0.120 0.000 1.055 162 K HN 0.649 nan 8.250 nan 0.000 0.461 163 L N 2.309 123.569 121.223 0.061 0.000 2.436 163 L HA 0.577 4.917 4.340 -0.000 0.000 0.265 163 L C 0.817 177.676 176.870 -0.018 0.000 1.168 163 L CA 0.280 55.115 54.840 -0.009 0.000 0.815 163 L CB 1.069 43.049 42.059 -0.131 0.000 1.109 163 L HN 0.882 nan 8.230 nan 0.000 0.462 164 G N 0.874 109.656 108.800 -0.031 0.000 2.356 164 G HA2 0.231 4.191 3.960 -0.000 0.000 0.300 164 G HA3 0.231 4.191 3.960 -0.000 0.000 0.300 164 G C -3.257 171.621 174.900 -0.037 0.000 1.331 164 G CA -0.922 44.159 45.100 -0.032 0.000 0.905 164 G HN 0.464 nan 8.290 nan 0.000 0.587 165 P HA 0.308 nan 4.420 nan 0.000 0.268 165 P C -2.624 174.653 177.300 -0.038 0.000 1.204 165 P CA -0.771 62.309 63.100 -0.033 0.000 0.768 165 P CB 0.133 31.818 31.700 -0.025 0.000 0.842 166 P HA -0.122 nan 4.420 nan 0.000 0.261 166 P C 0.198 177.476 177.300 -0.036 0.000 1.165 166 P CA 0.658 63.730 63.100 -0.047 0.000 0.759 166 P CB -0.346 31.329 31.700 -0.041 0.000 0.772 167 c N 2.608 121.187 118.600 -0.036 0.000 4.397 167 c HA -0.120 4.449 4.570 -0.000 0.000 0.291 167 c C 2.150 176.225 174.090 -0.025 0.000 1.408 167 c CA 1.044 57.357 56.329 -0.026 0.000 1.971 167 c CB -2.507 39.990 42.510 -0.021 0.000 1.258 167 c HN 0.870 nan 8.230 nan 0.000 0.795 168 G N -0.292 108.491 108.800 -0.029 0.000 2.471 168 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.219 168 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.219 168 G C 1.032 175.915 174.900 -0.027 0.000 1.125 168 G CA 1.301 46.385 45.100 -0.027 0.000 0.775 168 G HN 0.709 nan 8.290 nan 0.000 0.548 169 D N -0.733 119.649 120.400 -0.029 0.000 2.349 169 D HA 0.071 4.710 4.640 -0.000 0.000 0.214 169 D C 1.023 177.309 176.300 -0.024 0.000 1.063 169 D CA 0.352 54.334 54.000 -0.030 0.000 0.847 169 D CB 0.423 41.200 40.800 -0.039 0.000 0.933 169 D HN 0.392 nan 8.370 nan 0.000 0.513 170 c N 0.056 118.643 118.600 -0.022 0.000 3.517 170 c HA 0.376 4.946 4.570 -0.000 0.000 0.202 170 c C -1.486 172.593 174.090 -0.019 0.000 1.370 170 c CA -1.429 54.888 56.329 -0.020 0.000 1.308 170 c CB 0.836 43.334 42.510 -0.020 0.000 1.840 170 c HN -0.087 nan 8.230 nan 0.000 0.525 171 P HA -0.033 nan 4.420 nan 0.000 0.225 171 P C 0.900 178.192 177.300 -0.014 0.000 1.148 171 P CA 1.286 64.376 63.100 -0.016 0.000 0.779 171 P CB 0.221 31.912 31.700 -0.015 0.000 0.780 172 S N -0.745 114.946 115.700 -0.015 0.000 2.601 172 S HA 0.497 4.967 4.470 -0.000 0.000 0.244 172 S C 0.765 175.357 174.600 -0.014 0.000 1.001 172 S CA -0.033 58.159 58.200 -0.013 0.000 0.984 172 S CB 0.251 63.443 63.200 -0.013 0.000 0.842 172 S HN 0.204 nan 8.310 nan 0.000 0.474 173 A N 0.695 123.506 122.820 -0.015 0.000 3.455 173 A HA 0.460 4.779 4.320 -0.000 0.000 0.225 173 A C -0.404 177.172 177.584 -0.014 0.000 1.052 173 A CA -0.451 51.577 52.037 -0.016 0.000 1.005 173 A CB -0.406 18.579 19.000 -0.024 0.000 1.318 173 A HN 0.403 nan 8.150 nan 0.000 0.639 174 c N 0.659 119.253 118.600 -0.010 0.000 2.382 174 c HA 0.778 5.347 4.570 -0.000 0.000 0.327 174 c C -0.645 173.443 174.090 -0.002 0.000 1.250 174 c CA -0.163 56.162 56.329 -0.007 0.000 1.707 174 c CB 1.245 43.750 42.510 -0.010 0.000 2.272 174 c HN 0.644 nan 8.230 nan 0.000 0.506 175 D N 4.355 124.755 120.400 0.001 0.000 2.607 175 D HA 0.155 4.795 4.640 -0.000 0.000 0.318 175 D C -0.015 176.289 176.300 0.007 0.000 1.212 175 D CA 0.111 54.115 54.000 0.007 0.000 0.861 175 D CB -0.366 40.443 40.800 0.015 0.000 1.064 175 D HN 0.910 nan 8.370 nan 0.000 0.500 176 N N 1.584 120.285 118.700 0.002 0.000 2.699 176 N HA -0.220 4.519 4.740 -0.000 0.000 0.257 176 N C 0.818 176.325 175.510 -0.005 0.000 1.077 176 N CA 0.675 53.725 53.050 -0.000 0.000 0.702 176 N CB -0.996 37.494 38.487 0.004 0.000 0.886 176 N HN 0.616 nan 8.380 nan 0.000 0.549 177 G N -0.245 108.548 108.800 -0.011 0.000 2.199 177 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.254 177 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.254 177 G C -0.027 174.860 174.900 -0.022 0.000 0.982 177 G CA 0.545 45.632 45.100 -0.021 0.000 0.632 177 G HN 0.397 nan 8.290 nan 0.000 0.529 178 L N 0.716 121.935 121.223 -0.007 0.000 2.346 178 L HA 0.557 4.896 4.340 -0.000 0.000 0.276 178 L C 0.771 177.642 176.870 0.002 0.000 1.006 178 L CA -1.239 53.602 54.840 0.002 0.000 0.817 178 L CB 1.863 43.933 42.059 0.019 0.000 1.272 178 L HN 0.178 nan 8.230 nan 0.000 0.421 179 c N 0.957 119.558 118.600 0.002 0.000 2.595 179 c HA 0.359 4.929 4.570 -0.000 0.000 0.384 179 c C 1.529 175.607 174.090 -0.019 0.000 1.289 179 c CA -0.123 56.201 56.329 -0.008 0.000 2.372 179 c CB 0.791 43.299 42.510 -0.004 0.000 2.593 179 c HN 0.944 nan 8.230 nan 0.000 0.639 180 T N -2.487 112.044 114.554 -0.037 0.000 3.144 180 T HA 0.111 4.461 4.350 -0.000 0.000 0.290 180 T C 0.003 174.646 174.700 -0.095 0.000 0.966 180 T CA -0.348 61.718 62.100 -0.056 0.000 0.907 180 T CB -0.817 68.036 68.868 -0.025 0.000 1.152 180 T HN 0.851 nan 8.240 nan 0.000 0.532 181 N N 1.741 120.384 118.700 -0.095 0.000 3.114 181 N HA 0.347 5.087 4.740 -0.000 0.000 0.289 181 N C -2.956 172.471 175.510 -0.139 0.000 1.519 181 N CA -1.705 51.283 53.050 -0.104 0.000 1.026 181 N CB 1.007 39.456 38.487 -0.064 0.000 1.306 181 N HN 0.164 nan 8.380 nan 0.000 0.495 182 P HA 0.047 nan 4.420 nan 0.000 0.280 182 P C 0.063 177.235 177.300 -0.212 0.000 1.244 182 P CA -0.392 62.547 63.100 -0.269 0.000 0.784 182 P CB 1.364 32.704 31.700 -0.600 0.000 0.913 183 c N 4.260 122.758 118.600 -0.169 0.000 2.651 183 c HA 0.101 4.670 4.570 -0.000 0.000 0.410 183 c C 2.154 176.058 174.090 -0.309 0.000 1.372 183 c CA 0.543 56.754 56.329 -0.197 0.000 1.707 183 c CB -1.412 40.987 42.510 -0.184 0.000 2.501 183 c HN 0.733 nan 8.230 nan 0.000 0.598 184 T N 4.082 118.504 114.554 -0.221 0.000 3.118 184 T HA 0.076 4.426 4.350 -0.000 0.000 0.260 184 T C 0.515 175.064 174.700 -0.250 0.000 1.139 184 T CA 0.879 62.884 62.100 -0.157 0.000 1.085 184 T CB -0.513 68.332 68.868 -0.038 0.000 0.934 184 T HN 0.817 nan 8.240 nan 0.000 0.518 185 I N -2.494 117.825 120.570 -0.419 0.000 2.910 185 I HA 0.802 4.972 4.170 -0.000 0.000 0.310 185 I C -1.407 174.315 176.117 -0.659 0.000 1.043 185 I CA -2.089 59.024 61.300 -0.311 0.000 1.053 185 I CB 1.602 39.548 38.000 -0.090 0.000 1.242 185 I HN -0.177 nan 8.210 nan 0.000 0.452 186 Y N 0.642 120.956 120.300 0.023 0.000 2.512 186 Y HA 0.454 5.004 4.550 -0.001 0.000 0.348 186 Y C -0.108 175.788 175.900 -0.007 0.000 0.990 186 Y CA -1.058 57.047 58.100 0.008 0.000 1.033 186 Y CB 1.201 39.660 38.460 -0.001 0.000 1.259 186 Y HN 0.478 nan 8.280 nan 0.000 0.461 187 N N 1.566 120.326 118.700 0.100 0.000 2.453 187 N HA 0.103 4.843 4.740 -0.000 0.000 0.253 187 N C 0.390 175.910 175.510 0.017 0.000 1.252 187 N CA 0.021 53.085 53.050 0.024 0.000 0.917 187 N CB 0.948 39.428 38.487 -0.013 0.000 1.117 187 N HN 0.699 nan 8.380 nan 0.000 0.442 188 K N 0.321 120.706 120.400 -0.024 0.000 2.323 188 K HA 0.163 4.482 4.320 -0.000 0.000 0.197 188 K C -0.106 176.480 176.600 -0.022 0.000 1.043 188 K CA 0.266 56.539 56.287 -0.022 0.000 0.997 188 K CB 0.292 32.760 32.500 -0.054 0.000 0.807 188 K HN 0.228 nan 8.250 nan 0.000 0.497 189 L N 0.068 121.263 121.223 -0.048 0.000 2.334 189 L HA 0.166 4.505 4.340 -0.000 0.000 0.270 189 L C 1.385 178.235 176.870 -0.033 0.000 1.018 189 L CA -0.048 54.782 54.840 -0.016 0.000 0.811 189 L CB 1.569 43.615 42.059 -0.020 0.000 1.271 189 L HN 0.023 nan 8.230 nan 0.000 0.443 190 T N -3.435 111.118 114.554 -0.001 0.000 3.044 190 T HA 0.026 4.376 4.350 -0.000 0.000 0.250 190 T C 0.692 175.397 174.700 0.007 0.000 1.081 190 T CA 0.264 62.340 62.100 -0.040 0.000 1.040 190 T CB -0.270 68.618 68.868 0.035 0.000 0.962 190 T HN 0.567 nan 8.240 nan 0.000 0.506 191 N N 0.542 119.266 118.700 0.038 0.000 2.451 191 N HA 0.135 4.874 4.740 -0.000 0.000 0.264 191 N C 0.900 176.439 175.510 0.048 0.000 1.167 191 N CA -0.342 52.739 53.050 0.050 0.000 0.898 191 N CB -0.908 37.626 38.487 0.077 0.000 1.176 191 N HN 0.317 nan 8.380 nan 0.000 0.507 192 c N 0.370 118.983 118.600 0.021 0.000 2.457 192 c HA -0.037 4.533 4.570 -0.000 0.000 0.278 192 c C 1.970 176.066 174.090 0.011 0.000 1.309 192 c CA 0.498 56.835 56.329 0.014 0.000 1.735 192 c CB -0.368 42.133 42.510 -0.015 0.000 1.992 192 c HN 0.431 nan 8.230 nan 0.000 0.493 193 D N 1.661 122.063 120.400 0.003 0.000 2.116 193 D HA -0.135 4.504 4.640 -0.000 0.000 0.193 193 D C 2.290 178.593 176.300 0.006 0.000 0.998 193 D CA 2.163 56.162 54.000 -0.002 0.000 0.836 193 D CB -0.661 40.134 40.800 -0.008 0.000 0.951 193 D HN 0.624 nan 8.370 nan 0.000 0.449 194 S N 0.076 115.786 115.700 0.016 0.000 2.395 194 S HA -0.018 4.451 4.470 -0.000 0.000 0.225 194 S C 2.249 176.867 174.600 0.031 0.000 1.027 194 S CA 0.246 58.458 58.200 0.020 0.000 0.965 194 S CB -0.643 62.572 63.200 0.025 0.000 0.812 194 S HN 0.209 nan 8.310 nan 0.000 0.482 195 L N 0.656 121.909 121.223 0.050 0.000 2.017 195 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 195 L C 2.540 179.440 176.870 0.049 0.000 1.073 195 L CA 0.942 55.828 54.840 0.076 0.000 0.745 195 L CB -0.577 41.563 42.059 0.135 0.000 0.894 195 L HN 0.311 nan 8.230 nan 0.000 0.432 196 L N -0.157 121.082 121.223 0.027 0.000 2.141 196 L HA -0.162 4.177 4.340 -0.000 0.000 0.209 196 L C 2.446 179.317 176.870 0.002 0.000 1.094 196 L CA 1.605 56.449 54.840 0.007 0.000 0.763 196 L CB -0.943 41.109 42.059 -0.012 0.000 0.908 196 L HN 0.290 nan 8.230 nan 0.000 0.437 197 K N -0.586 119.817 120.400 0.003 0.000 2.148 197 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 197 K C 2.083 178.684 176.600 0.001 0.000 1.050 197 K CA 1.109 57.396 56.287 -0.001 0.000 0.942 197 K CB 0.150 32.650 32.500 -0.001 0.000 0.724 197 K HN 0.452 nan 8.250 nan 0.000 0.446 198 Q N -0.551 119.252 119.800 0.006 0.000 2.061 198 Q HA -0.008 4.331 4.340 -0.000 0.000 0.195 198 Q C 1.481 177.482 176.000 0.002 0.000 0.967 198 Q CA 0.778 56.583 55.803 0.003 0.000 0.829 198 Q CB 0.306 29.047 28.738 0.005 0.000 0.900 198 Q HN 0.043 nan 8.270 nan 0.000 0.450 199 S N -0.699 115.007 115.700 0.010 0.000 3.012 199 S HA 0.494 4.964 4.470 -0.000 0.000 0.254 199 S C -0.503 174.101 174.600 0.006 0.000 1.030 199 S CA -0.105 58.101 58.200 0.010 0.000 1.053 199 S CB 1.082 64.295 63.200 0.021 0.000 1.286 199 S HN 0.326 nan 8.310 nan 0.000 0.633 200 S N -1.152 114.553 115.700 0.008 0.000 2.705 200 S HA 0.390 4.860 4.470 -0.000 0.000 0.280 200 S C 0.317 174.909 174.600 -0.013 0.000 1.174 200 S CA -0.432 57.763 58.200 -0.008 0.000 0.823 200 S CB 0.560 63.752 63.200 -0.013 0.000 1.162 200 S HN 0.717 nan 8.310 nan 0.000 0.487 201 c N 1.454 120.025 118.600 -0.048 0.000 2.511 201 c HA 0.123 4.693 4.570 -0.000 0.000 0.277 201 c C 2.306 176.362 174.090 -0.057 0.000 1.451 201 c CA 0.106 56.384 56.329 -0.085 0.000 1.735 201 c CB -1.516 40.897 42.510 -0.162 0.000 1.704 201 c HN 0.730 nan 8.230 nan 0.000 0.571 202 Q N 0.752 120.537 119.800 -0.026 0.000 2.437 202 Q HA -0.016 4.323 4.340 -0.000 0.000 0.210 202 Q C 0.453 176.460 176.000 0.012 0.000 0.972 202 Q CA 0.995 56.794 55.803 -0.008 0.000 0.903 202 Q CB -0.379 28.357 28.738 -0.003 0.000 0.967 202 Q HN 0.641 nan 8.270 nan 0.000 0.486 203 D N 1.031 121.447 120.400 0.027 0.000 2.359 203 D HA 0.031 4.670 4.640 -0.000 0.000 0.230 203 D C 0.180 176.534 176.300 0.091 0.000 1.118 203 D CA -0.270 53.770 54.000 0.067 0.000 0.844 203 D CB 0.803 41.658 40.800 0.091 0.000 1.059 203 D HN -0.174 nan 8.370 nan 0.000 0.493 204 D N 2.858 123.312 120.400 0.090 0.000 2.172 204 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 204 D C 1.546 177.916 176.300 0.116 0.000 0.999 204 D CA 0.956 55.007 54.000 0.085 0.000 0.856 204 D CB -0.276 40.574 40.800 0.084 0.000 0.934 204 D HN 0.639 nan 8.370 nan 0.000 0.453 205 W N 1.304 122.599 121.300 -0.007 0.000 2.358 205 W HA -0.113 4.548 4.660 0.000 0.000 0.303 205 W C 2.190 178.702 176.519 -0.011 0.000 1.208 205 W CA 1.143 58.486 57.345 -0.004 0.000 1.274 205 W CB -0.281 29.177 29.460 -0.003 0.000 1.138 205 W HN -0.105 nan 8.180 nan 0.000 0.515 206 I N 0.373 121.107 120.570 0.274 0.000 2.286 206 I HA -0.285 3.884 4.170 -0.000 0.000 0.245 206 I C 2.575 178.639 176.117 -0.088 0.000 1.104 206 I CA 1.534 62.896 61.300 0.104 0.000 1.397 206 I CB -0.709 37.386 38.000 0.160 0.000 1.072 206 I HN -0.059 nan 8.210 nan 0.000 0.417 207 K N 0.996 121.349 120.400 -0.080 0.000 2.026 207 K HA -0.170 4.149 4.320 -0.000 0.000 0.208 207 K C 2.257 178.782 176.600 -0.125 0.000 1.048 207 K CA 1.857 58.049 56.287 -0.158 0.000 0.929 207 K CB 0.021 32.438 32.500 -0.138 0.000 0.713 207 K HN 0.159 nan 8.250 nan 0.000 0.439 208 S N 1.332 116.959 115.700 -0.121 0.000 2.370 208 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 208 S C 1.485 175.957 174.600 -0.213 0.000 1.033 208 S CA 1.334 59.452 58.200 -0.137 0.000 1.011 208 S CB -0.258 62.839 63.200 -0.171 0.000 0.852 208 S HN 0.409 nan 8.310 nan 0.000 0.457 209 N N -0.171 118.303 118.700 -0.377 0.000 2.422 209 N HA 0.091 4.830 4.740 -0.000 0.000 0.181 209 N C -0.256 175.120 175.510 -0.223 0.000 1.080 209 N CA 0.440 53.254 53.050 -0.393 0.000 0.893 209 N CB 0.231 38.257 38.487 -0.768 0.000 0.973 209 N HN 0.305 nan 8.380 nan 0.000 0.456 210 c N 1.591 120.089 118.600 -0.170 0.000 3.290 210 c HA 0.250 4.819 4.570 -0.000 0.000 0.206 210 c C -1.225 172.809 174.090 -0.094 0.000 1.639 210 c CA -1.091 55.174 56.329 -0.107 0.000 1.408 210 c CB 0.951 43.404 42.510 -0.095 0.000 2.197 210 c HN 0.222 nan 8.230 nan 0.000 0.508 211 P HA -0.141 nan 4.420 nan 0.000 0.218 211 P C 1.547 178.910 177.300 0.105 0.000 1.149 211 P CA 1.977 65.137 63.100 0.099 0.000 0.817 211 P CB 0.349 32.181 31.700 0.221 0.000 0.785 212 A N 0.416 123.250 122.820 0.025 0.000 1.877 212 A HA -0.129 4.190 4.320 -0.000 0.000 0.216 212 A C 2.497 180.064 177.584 -0.028 0.000 1.186 212 A CA 2.188 54.213 52.037 -0.020 0.000 0.620 212 A CB -1.485 17.475 19.000 -0.067 0.000 0.822 212 A HN 0.198 nan 8.150 nan 0.000 0.443 213 S N -1.559 114.110 115.700 -0.052 0.000 2.428 213 S HA -0.111 4.359 4.470 -0.000 0.000 0.230 213 S C 1.632 176.165 174.600 -0.111 0.000 1.014 213 S CA 1.142 59.303 58.200 -0.066 0.000 0.957 213 S CB -0.400 62.764 63.200 -0.059 0.000 0.784 213 S HN 0.684 nan 8.310 nan 0.000 0.499 214 c N 0.136 118.613 118.600 -0.204 0.000 2.673 214 c HA 0.346 4.915 4.570 -0.000 0.000 0.264 214 c C 1.523 175.328 174.090 -0.476 0.000 1.304 214 c CA -0.195 55.904 56.329 -0.384 0.000 1.727 214 c CB -1.244 40.916 42.510 -0.584 0.000 1.932 214 c HN 0.524 nan 8.230 nan 0.000 0.563 215 F N -1.237 118.689 119.950 -0.040 0.000 2.619 215 F HA 0.279 4.806 4.527 -0.000 0.000 0.281 215 F C 1.489 177.261 175.800 -0.047 0.000 1.065 215 F CA -0.600 57.376 58.000 -0.041 0.000 1.304 215 F CB -0.815 38.158 39.000 -0.044 0.000 1.059 215 F HN -0.040 nan 8.300 nan 0.000 0.648 216 c N 2.305 120.976 118.600 0.119 0.000 2.644 216 c HA 0.465 5.035 4.570 -0.000 0.000 0.417 216 c C 0.478 174.577 174.090 0.015 0.000 1.304 216 c CA -0.261 56.090 56.329 0.037 0.000 2.035 216 c CB -0.485 42.015 42.510 -0.016 0.000 2.673 216 c HN 0.279 nan 8.230 nan 0.000 0.602 217 R N 2.495 122.997 120.500 0.004 0.000 2.502 217 R HA 0.275 4.615 4.340 -0.000 0.000 0.300 217 R C -0.352 175.940 176.300 -0.014 0.000 0.984 217 R CA -0.514 55.584 56.100 -0.003 0.000 0.882 217 R CB 0.919 31.223 30.300 0.006 0.000 1.180 217 R HN 0.878 nan 8.270 nan 0.000 0.444 218 N N 1.086 119.775 118.700 -0.018 0.000 2.735 218 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 218 N C -1.260 174.233 175.510 -0.028 0.000 1.083 218 N CA 1.170 54.208 53.050 -0.021 0.000 0.703 218 N CB -0.505 37.971 38.487 -0.018 0.000 1.005 218 N HN 0.442 nan 8.380 nan 0.000 0.550 219 K N 0.233 120.614 120.400 -0.031 0.000 2.385 219 K HA 0.447 4.767 4.320 -0.000 0.000 0.248 219 K C 0.057 176.638 176.600 -0.032 0.000 0.955 219 K CA -0.853 55.408 56.287 -0.043 0.000 0.816 219 K CB 1.642 34.107 32.500 -0.059 0.000 1.250 219 K HN -0.051 nan 8.250 nan 0.000 0.434 220 I N 3.969 124.524 120.570 -0.025 0.000 2.494 220 I HA 0.141 4.311 4.170 -0.000 0.000 0.289 220 I C 0.866 177.020 176.117 0.061 0.000 1.106 220 I CA 0.072 61.389 61.300 0.029 0.000 1.369 220 I CB -0.788 37.250 38.000 0.064 0.000 1.410 220 I HN 0.410 nan 8.210 nan 0.000 0.523 221 I N 0.000 120.615 120.570 0.076 0.000 2.984 221 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 221 I CA 0.000 61.356 61.300 0.093 0.000 1.566 221 I CB 0.000 38.013 38.000 0.022 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494