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 1ivn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTLLILGDS LSAGYRMSAS AAWPALLNDK WXSKTSVVNA SISGDTSQQG DATA SEQUENCE LARLPALLKQ HQPRWVLVEL GGNDGLRGFQ PQQTEQTLRQ ILQDVKAANA DATA SEQUENCE EPLLMQIRLP ANYGRRYNEA FSAIYPKLAK EFDVPLLPFF MEEVYLKPQW DATA SEQUENCE MQDDGIHPNR DAQPFIADWM AKQLQPLVNH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.072 52.037 0.058 0.000 0.836 1 A CB 0.000 19.048 19.000 0.080 0.000 0.831 2 D N 1.192 121.647 120.400 0.092 0.000 2.360 2 D HA 0.500 5.139 4.640 -0.000 0.000 0.242 2 D C 0.086 176.483 176.300 0.163 0.000 1.184 2 D CA 0.814 54.844 54.000 0.050 0.000 0.930 2 D CB 0.955 41.739 40.800 -0.026 0.000 1.161 2 D HN 0.413 nan 8.370 nan 0.000 0.447 3 T N 1.171 115.780 114.554 0.092 0.000 2.807 3 T HA 0.404 4.754 4.350 -0.000 0.000 0.279 3 T C -0.490 174.385 174.700 0.291 0.000 0.993 3 T CA -0.622 61.585 62.100 0.178 0.000 0.970 3 T CB 1.083 70.011 68.868 0.100 0.000 0.950 3 T HN 0.117 nan 8.240 nan 0.000 0.441 4 L N 4.900 126.349 121.223 0.378 0.000 2.280 4 L HA 0.698 5.038 4.340 -0.000 0.000 0.287 4 L C -1.113 175.875 176.870 0.196 0.000 1.023 4 L CA -0.852 54.241 54.840 0.422 0.000 0.819 4 L CB 0.811 43.137 42.059 0.444 0.000 1.212 4 L HN 0.539 nan 8.230 nan 0.000 0.420 5 L N 6.466 127.780 121.223 0.153 0.000 2.275 5 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 5 L C -0.745 176.167 176.870 0.071 0.000 1.046 5 L CA 0.101 54.969 54.840 0.047 0.000 0.805 5 L CB 0.920 43.003 42.059 0.039 0.000 1.193 5 L HN 0.594 nan 8.230 nan 0.000 0.426 6 I N 6.270 126.850 120.570 0.018 0.000 2.312 6 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 6 I C -0.837 175.299 176.117 0.032 0.000 1.008 6 I CA -0.560 60.764 61.300 0.041 0.000 1.226 6 I CB 1.487 39.467 38.000 -0.033 0.000 1.371 6 I HN 0.461 nan 8.210 nan 0.000 0.468 7 L N 7.654 128.921 121.223 0.073 0.000 2.297 7 L HA 0.751 5.090 4.340 -0.000 0.000 0.277 7 L C 0.063 176.990 176.870 0.095 0.000 1.040 7 L CA 0.383 55.264 54.840 0.068 0.000 0.867 7 L CB 0.512 42.611 42.059 0.066 0.000 1.244 7 L HN 0.640 nan 8.230 nan 0.000 0.433 8 G N 2.548 111.402 108.800 0.091 0.000 2.870 8 G HA2 0.553 4.513 3.960 -0.000 0.000 0.299 8 G HA3 0.553 4.513 3.960 -0.000 0.000 0.299 8 G C -1.426 173.547 174.900 0.122 0.000 1.324 8 G CA -0.095 45.084 45.100 0.132 0.000 0.808 8 G HN 0.509 nan 8.290 nan 0.000 0.535 9 D N -1.916 118.581 120.400 0.161 0.000 2.535 9 D HA 0.354 4.994 4.640 -0.000 0.000 0.240 9 D C 2.032 178.440 176.300 0.180 0.000 1.200 9 D CA 0.715 54.811 54.000 0.160 0.000 1.088 9 D CB -0.129 40.777 40.800 0.178 0.000 1.197 9 D HN 0.513 nan 8.370 nan 0.000 0.620 10 S N -0.717 115.113 115.700 0.216 0.000 2.400 10 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 10 S C 2.046 176.826 174.600 0.301 0.000 1.025 10 S CA 0.821 59.168 58.200 0.244 0.000 0.993 10 S CB -1.032 62.337 63.200 0.280 0.000 0.808 10 S HN 0.465 nan 8.310 nan 0.000 0.478 11 L N 0.877 122.315 121.223 0.359 0.000 2.191 11 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 11 L C 2.449 179.680 176.870 0.602 0.000 1.103 11 L CA 1.293 56.419 54.840 0.477 0.000 0.769 11 L CB -0.521 41.791 42.059 0.421 0.000 0.908 11 L HN 0.399 nan 8.230 nan 0.000 0.438 12 S N -1.063 114.865 115.700 0.378 0.000 2.514 12 S HA 0.191 4.661 4.470 -0.000 0.000 0.223 12 S C 2.004 176.503 174.600 -0.170 0.000 1.046 12 S CA 0.472 58.734 58.200 0.103 0.000 0.914 12 S CB 0.530 63.795 63.200 0.108 0.000 0.807 12 S HN 0.384 nan 8.310 nan 0.000 0.497 13 A N 1.214 124.023 122.820 -0.018 0.000 2.016 13 A HA 0.523 4.843 4.320 -0.000 0.000 0.217 13 A C 1.214 178.768 177.584 -0.051 0.000 1.162 13 A CA 0.849 52.852 52.037 -0.058 0.000 0.662 13 A CB -0.713 18.290 19.000 0.004 0.000 0.812 13 A HN 0.975 nan 8.150 nan 0.000 0.450 14 G N -2.217 106.602 108.800 0.032 0.000 3.055 14 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 14 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 14 G C -0.685 174.264 174.900 0.082 0.000 1.087 14 G CA -0.213 44.920 45.100 0.056 0.000 0.779 14 G HN 0.929 nan 8.290 nan 0.000 0.599 15 Y N 3.907 124.184 120.300 -0.037 0.000 2.353 15 Y HA 0.583 5.133 4.550 -0.000 0.000 0.340 15 Y C 1.537 177.382 175.900 -0.092 0.000 0.972 15 Y CA -0.308 57.704 58.100 -0.147 0.000 1.157 15 Y CB 0.632 38.856 38.460 -0.392 0.000 1.157 15 Y HN 0.868 nan 8.280 nan 0.000 0.495 16 R N 4.692 124.881 120.500 -0.519 0.000 3.422 16 R HA -0.209 4.131 4.340 -0.000 0.000 0.267 16 R C -1.083 175.126 176.300 -0.151 0.000 1.074 16 R CA 1.179 57.057 56.100 -0.369 0.000 0.718 16 R CB -2.040 28.012 30.300 -0.413 0.000 1.157 16 R HN 0.824 nan 8.270 nan 0.000 0.440 17 M N -3.121 116.414 119.600 -0.108 0.000 2.644 17 M HA 0.461 4.941 4.480 -0.000 0.000 0.273 17 M C -0.029 176.233 176.300 -0.063 0.000 1.253 17 M CA -0.913 54.351 55.300 -0.060 0.000 0.852 17 M CB 2.049 34.635 32.600 -0.024 0.000 1.708 17 M HN 0.018 nan 8.290 nan 0.000 0.471 18 S N 1.062 116.730 115.700 -0.054 0.000 2.600 18 S HA 0.600 5.069 4.470 -0.000 0.000 0.265 18 S C 1.067 175.627 174.600 -0.065 0.000 1.325 18 S CA -0.096 58.071 58.200 -0.056 0.000 1.002 18 S CB 1.238 64.409 63.200 -0.047 0.000 0.921 18 S HN 1.015 nan 8.310 nan 0.000 0.554 19 A N 1.585 124.363 122.820 -0.071 0.000 1.933 19 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 19 A C 2.426 179.948 177.584 -0.104 0.000 1.175 19 A CA 1.850 53.830 52.037 -0.095 0.000 0.628 19 A CB -1.645 17.302 19.000 -0.089 0.000 0.814 19 A HN 1.405 nan 8.150 nan 0.000 0.444 20 S N -0.342 115.311 115.700 -0.078 0.000 2.469 20 S HA 0.145 4.615 4.470 -0.000 0.000 0.238 20 S C 1.721 176.278 174.600 -0.072 0.000 0.998 20 S CA 1.141 59.298 58.200 -0.072 0.000 0.957 20 S CB -0.334 62.836 63.200 -0.051 0.000 0.764 20 S HN 0.855 nan 8.310 nan 0.000 0.514 21 A N 1.014 123.793 122.820 -0.067 0.000 2.147 21 A HA 0.729 5.049 4.320 -0.000 0.000 0.211 21 A C 1.248 178.795 177.584 -0.063 0.000 1.160 21 A CA 0.331 52.335 52.037 -0.054 0.000 0.781 21 A CB -0.667 18.311 19.000 -0.037 0.000 0.842 21 A HN 0.784 nan 8.150 nan 0.000 0.475 22 A N 0.182 122.942 122.820 -0.101 0.000 2.407 22 A HA 0.338 4.658 4.320 -0.000 0.000 0.248 22 A C 1.129 178.592 177.584 -0.201 0.000 1.082 22 A CA -0.007 51.939 52.037 -0.151 0.000 0.785 22 A CB -0.220 18.635 19.000 -0.242 0.000 1.020 22 A HN 0.880 nan 8.150 nan 0.000 0.489 23 W N 1.454 122.659 121.300 -0.159 0.000 2.331 23 W HA -0.114 4.546 4.660 -0.000 0.000 0.291 23 W C -1.880 174.504 176.519 -0.226 0.000 1.214 23 W CA 1.567 58.778 57.345 -0.224 0.000 1.228 23 W CB -2.186 27.081 29.460 -0.321 0.000 1.135 23 W HN 0.506 nan 8.180 nan 0.000 0.537 24 P HA -0.085 nan 4.420 nan 0.000 0.218 24 P C 2.193 179.285 177.300 -0.346 0.000 1.149 24 P CA 3.386 66.041 63.100 -0.743 0.000 0.817 24 P CB -0.315 30.809 31.700 -0.960 0.000 0.785 25 A N -0.596 122.053 122.820 -0.284 0.000 1.930 25 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 25 A C 2.142 179.646 177.584 -0.132 0.000 1.175 25 A CA 1.247 53.180 52.037 -0.173 0.000 0.627 25 A CB -1.562 17.353 19.000 -0.142 0.000 0.815 25 A HN 0.103 nan 8.150 nan 0.000 0.443 26 L N -1.053 120.096 121.223 -0.122 0.000 2.093 26 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 26 L C 2.536 179.319 176.870 -0.145 0.000 1.085 26 L CA 0.997 55.776 54.840 -0.101 0.000 0.755 26 L CB -0.518 41.496 42.059 -0.075 0.000 0.904 26 L HN 0.455 nan 8.230 nan 0.000 0.435 27 L N 0.239 121.347 121.223 -0.192 0.000 2.056 27 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 27 L C 2.241 178.893 176.870 -0.364 0.000 1.078 27 L CA 1.719 56.327 54.840 -0.386 0.000 0.749 27 L CB -0.893 40.916 42.059 -0.417 0.000 0.901 27 L HN 0.285 nan 8.230 nan 0.000 0.433 28 N N -0.661 117.922 118.700 -0.195 0.000 2.120 28 N HA -0.230 4.510 4.740 -0.000 0.000 0.188 28 N C 1.293 176.802 175.510 -0.002 0.000 1.024 28 N CA 1.653 54.668 53.050 -0.058 0.000 0.852 28 N CB -0.053 38.404 38.487 -0.050 0.000 1.003 28 N HN 0.417 nan 8.380 nan 0.000 0.424 29 D N 0.784 121.160 120.400 -0.040 0.000 2.144 29 D HA -0.149 4.490 4.640 -0.000 0.000 0.199 29 D C 1.803 178.117 176.300 0.023 0.000 0.984 29 D CA 0.923 54.919 54.000 -0.006 0.000 0.834 29 D CB -0.163 40.621 40.800 -0.027 0.000 0.955 29 D HN 0.386 nan 8.370 nan 0.000 0.465 30 K N -0.868 119.521 120.400 -0.018 0.000 2.155 30 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 30 K C 0.358 177.113 176.600 0.259 0.000 1.052 30 K CA 0.531 56.843 56.287 0.041 0.000 0.948 30 K CB 0.277 32.724 32.500 -0.087 0.000 0.728 30 K HN -0.020 nan 8.250 nan 0.000 0.448 34 K N 1.630 122.103 120.400 0.122 0.000 2.211 34 K HA 0.353 4.672 4.320 -0.000 0.000 0.201 34 K C -0.222 176.458 176.600 0.133 0.000 1.052 34 K CA 1.427 57.756 56.287 0.069 0.000 0.973 34 K CB 0.187 32.659 32.500 -0.047 0.000 0.766 34 K HN 0.410 nan 8.250 nan 0.000 0.466 35 T N -0.087 114.608 114.554 0.235 0.000 2.928 35 T HA 0.238 4.588 4.350 -0.000 0.000 0.296 35 T C -1.375 173.510 174.700 0.309 0.000 1.000 35 T CA -0.733 61.540 62.100 0.288 0.000 0.989 35 T CB 1.598 70.623 68.868 0.262 0.000 1.005 35 T HN 0.026 nan 8.240 nan 0.000 0.442 36 S N 2.519 118.370 115.700 0.251 0.000 2.513 36 S HA 0.519 4.989 4.470 -0.000 0.000 0.276 36 S C -0.168 174.548 174.600 0.193 0.000 1.254 36 S CA -0.540 57.773 58.200 0.189 0.000 1.053 36 S CB 0.212 63.490 63.200 0.129 0.000 0.958 36 S HN 0.488 nan 8.310 nan 0.000 0.491 37 V N 6.480 126.472 119.914 0.131 0.000 2.328 37 V HA 0.377 4.497 4.120 -0.000 0.000 0.278 37 V C -0.328 175.748 176.094 -0.029 0.000 1.021 37 V CA -0.697 61.645 62.300 0.069 0.000 0.838 37 V CB 1.357 33.185 31.823 0.009 0.000 0.999 37 V HN 0.734 nan 8.190 nan 0.000 0.447 38 V N 4.532 124.404 119.914 -0.069 0.000 2.333 38 V HA 0.321 4.440 4.120 -0.000 0.000 0.274 38 V C 0.358 176.351 176.094 -0.168 0.000 1.028 38 V CA -0.580 61.617 62.300 -0.172 0.000 0.851 38 V CB 1.443 33.037 31.823 -0.382 0.000 1.000 38 V HN 0.838 nan 8.190 nan 0.000 0.456 39 N N 4.453 123.053 118.700 -0.166 0.000 2.663 39 N HA 0.287 5.027 4.740 -0.000 0.000 0.250 39 N C 0.351 175.789 175.510 -0.121 0.000 1.129 39 N CA -0.209 52.736 53.050 -0.175 0.000 0.995 39 N CB 1.180 39.527 38.487 -0.234 0.000 1.324 39 N HN 0.776 nan 8.380 nan 0.000 0.512 40 A N 2.141 124.908 122.820 -0.088 0.000 3.258 40 A HA 0.333 4.653 4.320 -0.000 0.000 0.275 40 A C -0.047 177.531 177.584 -0.011 0.000 1.452 40 A CA -0.436 51.580 52.037 -0.036 0.000 1.120 40 A CB -0.324 18.670 19.000 -0.010 0.000 1.107 40 A HN 0.428 nan 8.150 nan 0.000 0.651 41 S N -0.053 115.630 115.700 -0.029 0.000 2.549 41 S HA 0.778 5.247 4.470 -0.000 0.000 0.297 41 S C -0.401 174.205 174.600 0.011 0.000 1.115 41 S CA -0.342 57.859 58.200 0.002 0.000 1.059 41 S CB 1.325 64.517 63.200 -0.014 0.000 1.046 41 S HN 0.427 nan 8.310 nan 0.000 0.506 42 I N 1.456 122.051 120.570 0.042 0.000 2.569 42 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 42 I C -0.245 175.918 176.117 0.076 0.000 1.088 42 I CA -0.580 60.747 61.300 0.045 0.000 1.047 42 I CB 2.273 40.300 38.000 0.045 0.000 1.237 42 I HN 0.458 nan 8.210 nan 0.000 0.421 43 S N 3.367 119.113 115.700 0.077 0.000 2.560 43 S HA 0.343 4.813 4.470 -0.000 0.000 0.284 43 S C 1.100 175.777 174.600 0.127 0.000 1.327 43 S CA 0.769 59.044 58.200 0.124 0.000 1.055 43 S CB 1.003 64.271 63.200 0.114 0.000 0.868 43 S HN 1.150 nan 8.310 nan 0.000 0.506 44 G N 2.687 111.584 108.800 0.162 0.000 2.253 44 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.251 44 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.251 44 G C -0.198 174.781 174.900 0.131 0.000 0.998 44 G CA 0.073 45.262 45.100 0.147 0.000 0.621 44 G HN 0.662 nan 8.290 nan 0.000 0.524 45 D N 1.998 122.470 120.400 0.120 0.000 2.488 45 D HA 0.470 5.110 4.640 -0.000 0.000 0.238 45 D C 1.335 177.710 176.300 0.125 0.000 1.138 45 D CA 1.296 55.363 54.000 0.111 0.000 0.873 45 D CB 0.883 41.740 40.800 0.095 0.000 1.183 45 D HN 0.562 nan 8.370 nan 0.000 0.458 46 T N -1.472 113.156 114.554 0.124 0.000 2.923 46 T HA 0.332 4.682 4.350 -0.000 0.000 0.281 46 T C 1.480 176.229 174.700 0.083 0.000 0.995 46 T CA -0.204 61.976 62.100 0.133 0.000 0.985 46 T CB 1.258 70.235 68.868 0.182 0.000 1.114 46 T HN 0.238 nan 8.240 nan 0.000 0.548 47 S N -0.156 115.576 115.700 0.053 0.000 2.383 47 S HA -0.276 4.194 4.470 -0.000 0.000 0.229 47 S C 2.026 176.603 174.600 -0.039 0.000 1.030 47 S CA 1.390 59.593 58.200 0.005 0.000 1.002 47 S CB -0.890 62.291 63.200 -0.031 0.000 0.829 47 S HN 0.821 nan 8.310 nan 0.000 0.467 48 Q N 1.131 120.876 119.800 -0.092 0.000 2.050 48 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 48 Q C 2.433 178.430 176.000 -0.005 0.000 0.980 48 Q CA 1.601 57.349 55.803 -0.093 0.000 0.840 48 Q CB -0.264 28.378 28.738 -0.159 0.000 0.898 48 Q HN 0.737 nan 8.270 nan 0.000 0.424 49 Q N -0.775 119.048 119.800 0.038 0.000 2.170 49 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 49 Q C 1.991 178.016 176.000 0.042 0.000 0.976 49 Q CA 1.120 56.955 55.803 0.053 0.000 0.858 49 Q CB -0.188 28.595 28.738 0.075 0.000 0.907 49 Q HN 0.556 nan 8.270 nan 0.000 0.433 50 G N 1.193 110.017 108.800 0.040 0.000 2.404 50 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.215 50 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.215 50 G C 1.388 176.303 174.900 0.025 0.000 1.174 50 G CA 0.597 45.720 45.100 0.039 0.000 0.780 50 G HN 0.279 nan 8.290 nan 0.000 0.537 51 L N 1.537 122.764 121.223 0.007 0.000 2.079 51 L HA 0.116 4.456 4.340 -0.000 0.000 0.210 51 L C 2.948 179.823 176.870 0.008 0.000 1.081 51 L CA 2.142 56.981 54.840 -0.002 0.000 0.752 51 L CB -0.676 41.368 42.059 -0.025 0.000 0.896 51 L HN 0.226 nan 8.230 nan 0.000 0.433 52 A N -0.376 122.452 122.820 0.013 0.000 1.972 52 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 52 A C 2.365 179.963 177.584 0.024 0.000 1.169 52 A CA 1.786 53.835 52.037 0.019 0.000 0.635 52 A CB -0.507 18.509 19.000 0.027 0.000 0.810 52 A HN 0.584 nan 8.150 nan 0.000 0.446 53 R N -1.450 119.067 120.500 0.029 0.000 2.246 53 R HA 0.145 4.485 4.340 -0.000 0.000 0.199 53 R C 1.833 178.156 176.300 0.038 0.000 0.984 53 R CA 0.402 56.523 56.100 0.035 0.000 1.015 53 R CB -0.336 29.989 30.300 0.041 0.000 0.930 53 R HN 0.427 nan 8.270 nan 0.000 0.475 54 L N 2.307 123.550 121.223 0.033 0.000 1.990 54 L HA -0.105 4.234 4.340 -0.000 0.000 0.213 54 L C -0.974 175.916 176.870 0.033 0.000 1.072 54 L CA 2.100 56.961 54.840 0.035 0.000 0.755 54 L CB -0.976 41.097 42.059 0.023 0.000 0.889 54 L HN -0.028 nan 8.230 nan 0.000 0.432 55 P HA -0.226 nan 4.420 nan 0.000 0.215 55 P C 1.588 178.897 177.300 0.015 0.000 1.163 55 P CA 2.358 65.468 63.100 0.016 0.000 0.894 55 P CB -0.240 31.467 31.700 0.012 0.000 0.791 56 A N -0.982 121.847 122.820 0.015 0.000 1.902 56 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 56 A C 2.248 179.835 177.584 0.005 0.000 1.181 56 A CA 1.546 53.585 52.037 0.003 0.000 0.623 56 A CB -1.679 17.324 19.000 0.005 0.000 0.818 56 A HN 0.105 nan 8.150 nan 0.000 0.443 57 L N -0.802 120.454 121.223 0.055 0.000 2.046 57 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 57 L C 2.603 179.551 176.870 0.130 0.000 1.077 57 L CA 1.131 56.057 54.840 0.145 0.000 0.747 57 L CB -0.582 41.581 42.059 0.172 0.000 0.896 57 L HN 0.368 nan 8.230 nan 0.000 0.432 58 L N -0.139 121.129 121.223 0.075 0.000 2.017 58 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 58 L C 2.725 179.608 176.870 0.022 0.000 1.073 58 L CA 1.445 56.318 54.840 0.055 0.000 0.745 58 L CB -0.487 41.592 42.059 0.033 0.000 0.894 58 L HN 0.248 nan 8.230 nan 0.000 0.432 59 K N -0.114 120.284 120.400 -0.003 0.000 2.147 59 K HA -0.250 4.070 4.320 -0.000 0.000 0.205 59 K C 2.153 178.716 176.600 -0.062 0.000 1.049 59 K CA 1.495 57.767 56.287 -0.026 0.000 0.936 59 K CB 0.075 32.560 32.500 -0.025 0.000 0.722 59 K HN 0.299 nan 8.250 nan 0.000 0.446 60 Q N -0.946 118.782 119.800 -0.119 0.000 2.123 60 Q HA -0.092 4.248 4.340 -0.000 0.000 0.196 60 Q C 1.423 177.234 176.000 -0.315 0.000 0.958 60 Q CA 0.890 56.538 55.803 -0.258 0.000 0.841 60 Q CB 0.264 28.755 28.738 -0.412 0.000 0.915 60 Q HN 0.476 nan 8.270 nan 0.000 0.455 61 H N 0.168 119.241 119.070 0.004 0.000 2.595 61 H HA 0.157 4.713 4.556 0.000 0.000 0.265 61 H C 0.062 175.388 175.328 -0.003 0.000 0.953 61 H CA 0.453 56.505 56.048 0.007 0.000 1.197 61 H CB 0.407 30.180 29.762 0.018 0.000 1.438 61 H HN 0.351 nan 8.280 nan 0.000 0.531 62 Q N 1.187 121.032 119.800 0.075 0.000 2.417 62 Q HA -0.128 4.212 4.340 -0.000 0.000 0.350 62 Q C -2.210 173.798 176.000 0.012 0.000 1.364 62 Q CA -0.146 55.671 55.803 0.024 0.000 1.024 62 Q CB -1.112 27.624 28.738 -0.004 0.000 1.235 62 Q HN 0.463 nan 8.270 nan 0.000 0.388 63 P HA -0.024 nan 4.420 nan 0.000 0.274 63 P C -0.048 177.179 177.300 -0.122 0.000 1.231 63 P CA -0.029 63.069 63.100 -0.003 0.000 0.790 63 P CB 0.947 32.684 31.700 0.063 0.000 0.951 64 R N 1.530 121.848 120.500 -0.304 0.000 2.140 64 R HA 0.082 4.422 4.340 -0.000 0.000 0.213 64 R C 0.008 175.946 176.300 -0.603 0.000 1.059 64 R CA 0.676 56.392 56.100 -0.639 0.000 1.000 64 R CB 0.296 29.842 30.300 -1.257 0.000 0.910 64 R HN 0.547 nan 8.270 nan 0.000 0.455 65 W N 0.406 121.740 121.300 0.057 0.000 2.819 65 W HA 0.467 5.127 4.660 0.000 0.000 0.337 65 W C -1.299 175.259 176.519 0.066 0.000 1.077 65 W CA -0.860 56.523 57.345 0.064 0.000 1.226 65 W CB 1.631 31.141 29.460 0.083 0.000 1.419 65 W HN -0.380 nan 8.180 nan 0.000 0.502 66 V N 4.568 124.646 119.914 0.273 0.000 2.409 66 V HA 0.180 4.300 4.120 -0.000 0.000 0.290 66 V C -0.433 175.764 176.094 0.171 0.000 1.017 66 V CA -0.758 61.651 62.300 0.182 0.000 0.841 66 V CB 1.579 33.468 31.823 0.110 0.000 1.003 66 V HN 0.360 nan 8.190 nan 0.000 0.426 67 L N 7.282 128.611 121.223 0.175 0.000 2.278 67 L HA 0.515 4.854 4.340 -0.000 0.000 0.287 67 L C -0.221 176.741 176.870 0.154 0.000 1.072 67 L CA 0.441 55.385 54.840 0.175 0.000 0.819 67 L CB 1.228 43.415 42.059 0.212 0.000 1.176 67 L HN 0.440 nan 8.230 nan 0.000 0.435 68 V N 5.736 125.732 119.914 0.136 0.000 2.364 68 V HA 0.392 4.512 4.120 -0.000 0.000 0.272 68 V C 0.166 176.352 176.094 0.154 0.000 1.036 68 V CA -0.471 61.902 62.300 0.121 0.000 0.880 68 V CB 0.996 32.866 31.823 0.078 0.000 0.991 68 V HN 0.764 nan 8.190 nan 0.000 0.460 69 E N 6.689 126.990 120.200 0.169 0.000 2.873 69 E HA 0.486 4.836 4.350 -0.000 0.000 0.232 69 E C -1.654 175.050 176.600 0.172 0.000 1.123 69 E CA -0.166 56.348 56.400 0.189 0.000 0.809 69 E CB 0.882 30.753 29.700 0.284 0.000 1.366 69 E HN 0.663 nan 8.360 nan 0.000 0.400 70 L N 0.275 121.597 121.223 0.165 0.000 2.409 70 L HA 0.692 5.032 4.340 -0.000 0.000 0.255 70 L C 0.878 177.885 176.870 0.227 0.000 1.027 70 L CA -0.339 54.601 54.840 0.167 0.000 0.834 70 L CB 2.298 44.430 42.059 0.122 0.000 1.426 70 L HN 0.528 nan 8.230 nan 0.000 0.411 71 G N 0.079 109.023 108.800 0.241 0.000 2.481 71 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.200 71 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.200 71 G C 0.902 176.085 174.900 0.471 0.000 1.012 71 G CA 0.248 45.574 45.100 0.378 0.000 0.676 71 G HN 0.957 nan 8.290 nan 0.000 0.488 72 G N 0.685 109.673 108.800 0.313 0.000 2.475 72 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 72 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 72 G C 1.299 176.231 174.900 0.053 0.000 1.125 72 G CA 1.684 46.857 45.100 0.121 0.000 0.755 72 G HN 0.616 nan 8.290 nan 0.000 0.565 73 N N 0.346 119.122 118.700 0.126 0.000 2.463 73 N HA 0.009 4.749 4.740 -0.000 0.000 0.181 73 N C 0.229 175.821 175.510 0.137 0.000 1.078 73 N CA 0.146 53.270 53.050 0.123 0.000 0.902 73 N CB 0.167 38.743 38.487 0.148 0.000 0.970 73 N HN 0.078 nan 8.380 nan 0.000 0.451 74 D N -0.074 120.429 120.400 0.172 0.000 2.490 74 D HA 0.020 4.660 4.640 -0.000 0.000 0.255 74 D C 1.404 177.805 176.300 0.167 0.000 1.248 74 D CA 0.107 54.249 54.000 0.238 0.000 0.887 74 D CB -0.370 40.609 40.800 0.298 0.000 0.978 74 D HN 0.315 nan 8.370 nan 0.000 0.491 75 G N -0.078 108.765 108.800 0.072 0.000 2.576 75 G HA2 0.082 4.041 3.960 -0.000 0.000 0.210 75 G HA3 0.082 4.041 3.960 -0.000 0.000 0.210 75 G C 0.556 175.482 174.900 0.043 0.000 1.143 75 G CA -0.128 44.991 45.100 0.032 0.000 0.819 75 G HN 0.277 nan 8.290 nan 0.000 0.534 76 L N -1.436 119.824 121.223 0.061 0.000 2.839 76 L HA 0.666 5.006 4.340 -0.000 0.000 0.259 76 L C 0.401 177.283 176.870 0.019 0.000 1.369 76 L CA -0.624 54.236 54.840 0.033 0.000 0.845 76 L CB 0.902 42.990 42.059 0.048 0.000 1.181 76 L HN -0.182 nan 8.230 nan 0.000 0.529 77 R N 0.624 121.121 120.500 -0.004 0.000 2.538 77 R HA 0.431 4.771 4.340 -0.000 0.000 0.372 77 R C 0.960 177.015 176.300 -0.410 0.000 0.950 77 R CA 0.423 56.470 56.100 -0.089 0.000 1.168 77 R CB 1.414 31.784 30.300 0.116 0.000 1.542 77 R HN 0.670 nan 8.270 nan 0.000 0.536 78 G N 1.329 109.951 108.800 -0.295 0.000 2.143 78 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.249 78 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.249 78 G C -0.239 174.420 174.900 -0.402 0.000 0.981 78 G CA 0.001 44.880 45.100 -0.368 0.000 0.665 78 G HN 0.158 nan 8.290 nan 0.000 0.528 79 F N 0.646 120.617 119.950 0.035 0.000 2.450 79 F HA 0.696 5.222 4.527 -0.000 0.000 0.332 79 F C 0.509 176.352 175.800 0.071 0.000 1.093 79 F CA -1.129 56.901 58.000 0.051 0.000 1.003 79 F CB 1.576 40.614 39.000 0.064 0.000 1.151 79 F HN -0.057 nan 8.300 nan 0.000 0.474 80 Q N 3.022 122.990 119.800 0.280 0.000 2.204 80 Q HA 0.326 4.666 4.340 -0.000 0.000 0.254 80 Q C -1.771 174.360 176.000 0.219 0.000 0.981 80 Q CA -1.985 53.947 55.803 0.215 0.000 0.897 80 Q CB 1.324 30.145 28.738 0.139 0.000 1.273 80 Q HN 0.221 nan 8.270 nan 0.000 0.464 81 P HA -0.258 nan 4.420 nan 0.000 0.218 81 P C 1.147 178.475 177.300 0.048 0.000 1.150 81 P CA 1.669 64.861 63.100 0.153 0.000 0.841 81 P CB 0.303 32.087 31.700 0.140 0.000 0.784 82 Q N -0.685 119.152 119.800 0.061 0.000 2.084 82 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 82 Q C 2.104 178.110 176.000 0.010 0.000 0.978 82 Q CA 1.618 57.436 55.803 0.025 0.000 0.844 82 Q CB -0.252 28.510 28.738 0.041 0.000 0.898 82 Q HN 0.172 nan 8.270 nan 0.000 0.426 83 Q N -0.352 119.476 119.800 0.047 0.000 2.046 83 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 83 Q C 2.072 178.012 176.000 -0.101 0.000 0.975 83 Q CA 2.228 58.031 55.803 -0.001 0.000 0.836 83 Q CB -0.378 28.424 28.738 0.108 0.000 0.896 83 Q HN 0.367 nan 8.270 nan 0.000 0.428 84 T N 0.582 115.101 114.554 -0.057 0.000 2.720 84 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 84 T C 1.583 176.185 174.700 -0.163 0.000 1.037 84 T CA 1.524 63.565 62.100 -0.098 0.000 1.144 84 T CB -0.209 68.668 68.868 0.016 0.000 0.864 84 T HN 0.392 nan 8.240 nan 0.000 0.444 85 E N 0.425 120.530 120.200 -0.158 0.000 2.051 85 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 85 E C 2.374 178.900 176.600 -0.124 0.000 0.991 85 E CA 1.184 57.473 56.400 -0.185 0.000 0.799 85 E CB -0.064 29.550 29.700 -0.143 0.000 0.748 85 E HN 0.284 nan 8.360 nan 0.000 0.449 86 Q N 0.286 120.035 119.800 -0.085 0.000 2.084 86 Q HA -0.118 4.221 4.340 -0.000 0.000 0.202 86 Q C 1.979 177.934 176.000 -0.076 0.000 0.978 86 Q CA 2.444 58.213 55.803 -0.056 0.000 0.844 86 Q CB -0.640 28.074 28.738 -0.040 0.000 0.898 86 Q HN 0.225 nan 8.270 nan 0.000 0.426 87 T N 0.991 115.473 114.554 -0.119 0.000 2.684 87 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 87 T C 1.733 176.364 174.700 -0.114 0.000 1.036 87 T CA 1.515 63.537 62.100 -0.130 0.000 1.148 87 T CB -0.334 68.419 68.868 -0.191 0.000 0.863 87 T HN 0.243 nan 8.240 nan 0.000 0.436 88 L N 0.532 121.673 121.223 -0.138 0.000 2.083 88 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 88 L C 2.840 179.602 176.870 -0.181 0.000 1.083 88 L CA 1.255 56.003 54.840 -0.154 0.000 0.752 88 L CB -0.496 41.435 42.059 -0.214 0.000 0.899 88 L HN 0.197 nan 8.230 nan 0.000 0.433 89 R N 0.140 120.563 120.500 -0.128 0.000 2.081 89 R HA -0.252 4.088 4.340 -0.000 0.000 0.235 89 R C 2.338 178.593 176.300 -0.075 0.000 1.131 89 R CA 1.760 57.819 56.100 -0.068 0.000 0.960 89 R CB -0.130 30.236 30.300 0.110 0.000 0.856 89 R HN 0.206 nan 8.270 nan 0.000 0.436 90 Q N 0.793 120.564 119.800 -0.047 0.000 2.124 90 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 90 Q C 1.912 177.874 176.000 -0.063 0.000 0.977 90 Q CA 1.841 57.627 55.803 -0.029 0.000 0.850 90 Q CB -0.167 28.555 28.738 -0.027 0.000 0.901 90 Q HN 0.509 nan 8.270 nan 0.000 0.429 91 I N -0.263 120.249 120.570 -0.097 0.000 2.179 91 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 91 I C 2.019 178.054 176.117 -0.138 0.000 1.088 91 I CA 1.108 62.353 61.300 -0.092 0.000 1.357 91 I CB -0.326 37.625 38.000 -0.081 0.000 1.051 91 I HN 0.239 nan 8.210 nan 0.000 0.409 92 L N -0.022 121.030 121.223 -0.284 0.000 2.079 92 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 92 L C 2.652 179.373 176.870 -0.249 0.000 1.081 92 L CA 1.453 56.040 54.840 -0.422 0.000 0.752 92 L CB -0.742 40.676 42.059 -1.069 0.000 0.896 92 L HN 0.341 nan 8.230 nan 0.000 0.433 93 Q N -0.011 119.706 119.800 -0.138 0.000 2.020 93 Q HA -0.212 4.127 4.340 -0.000 0.000 0.202 93 Q C 1.883 177.902 176.000 0.030 0.000 0.982 93 Q CA 1.704 57.548 55.803 0.068 0.000 0.838 93 Q CB -0.200 28.614 28.738 0.126 0.000 0.899 93 Q HN 0.462 nan 8.270 nan 0.000 0.423 94 D N 0.147 120.547 120.400 -0.000 0.000 2.149 94 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 94 D C 1.977 178.280 176.300 0.006 0.000 0.990 94 D CA 0.884 54.887 54.000 0.005 0.000 0.839 94 D CB -0.215 40.584 40.800 -0.001 0.000 0.948 94 D HN 0.040 nan 8.370 nan 0.000 0.460 95 V N 0.857 120.766 119.914 -0.008 0.000 2.261 95 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 95 V C 2.320 178.423 176.094 0.015 0.000 1.047 95 V CA 1.589 63.892 62.300 0.004 0.000 1.015 95 V CB -0.362 31.458 31.823 -0.004 0.000 0.642 95 V HN 0.170 nan 8.190 nan 0.000 0.446 96 K N 0.181 120.596 120.400 0.026 0.000 2.097 96 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 96 K C 2.236 178.859 176.600 0.037 0.000 1.049 96 K CA 1.415 57.731 56.287 0.048 0.000 0.933 96 K CB -0.415 32.142 32.500 0.095 0.000 0.717 96 K HN 0.475 nan 8.250 nan 0.000 0.442 97 A N 1.100 123.941 122.820 0.035 0.000 2.070 97 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 97 A C 1.994 179.586 177.584 0.014 0.000 1.159 97 A CA 1.666 53.719 52.037 0.026 0.000 0.656 97 A CB -0.325 18.691 19.000 0.027 0.000 0.800 97 A HN 0.312 nan 8.150 nan 0.000 0.453 98 A N -0.634 122.192 122.820 0.010 0.000 2.370 98 A HA 0.299 4.618 4.320 -0.000 0.000 0.238 98 A C 0.574 178.152 177.584 -0.011 0.000 1.289 98 A CA 0.184 52.222 52.037 0.000 0.000 0.885 98 A CB -0.431 18.571 19.000 0.004 0.000 0.961 98 A HN 0.480 nan 8.150 nan 0.000 0.499 99 N N -1.341 117.354 118.700 -0.007 0.000 2.735 99 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 99 N C 0.037 175.521 175.510 -0.043 0.000 1.083 99 N CA 1.092 54.130 53.050 -0.020 0.000 0.703 99 N CB -1.619 36.851 38.487 -0.029 0.000 1.005 99 N HN 0.851 nan 8.380 nan 0.000 0.550 100 A N 0.032 122.835 122.820 -0.027 0.000 2.356 100 A HA 0.591 4.910 4.320 -0.000 0.000 0.323 100 A C -0.044 177.545 177.584 0.009 0.000 1.119 100 A CA -0.658 51.352 52.037 -0.045 0.000 0.790 100 A CB 1.306 20.292 19.000 -0.024 0.000 1.273 100 A HN 0.181 nan 8.150 nan 0.000 0.452 101 E N 2.798 123.018 120.200 0.034 0.000 2.105 101 E HA 0.294 4.643 4.350 -0.000 0.000 0.285 101 E C -2.438 174.264 176.600 0.170 0.000 1.055 101 E CA -1.707 54.773 56.400 0.133 0.000 0.843 101 E CB 0.998 30.844 29.700 0.245 0.000 1.067 101 E HN 0.409 nan 8.360 nan 0.000 0.398 102 P HA 0.115 nan 4.420 nan 0.000 0.280 102 P C -0.759 176.607 177.300 0.111 0.000 1.244 102 P CA -0.129 63.024 63.100 0.088 0.000 0.784 102 P CB 0.861 32.564 31.700 0.005 0.000 0.913 103 L N 3.926 125.223 121.223 0.123 0.000 2.318 103 L HA 0.388 4.728 4.340 -0.000 0.000 0.277 103 L C 0.159 177.096 176.870 0.111 0.000 1.008 103 L CA -1.048 53.864 54.840 0.120 0.000 0.846 103 L CB 1.504 43.644 42.059 0.135 0.000 1.220 103 L HN 0.247 nan 8.230 nan 0.000 0.423 104 L N 4.131 125.414 121.223 0.099 0.000 2.312 104 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 104 L C -0.164 176.781 176.870 0.124 0.000 1.070 104 L CA 0.122 55.030 54.840 0.114 0.000 0.805 104 L CB 1.453 43.578 42.059 0.111 0.000 1.174 104 L HN 0.647 nan 8.230 nan 0.000 0.434 105 M N 3.767 123.438 119.600 0.118 0.000 2.336 105 M HA 0.390 4.870 4.480 -0.000 0.000 0.342 105 M C -0.528 175.690 176.300 -0.136 0.000 1.128 105 M CA -0.720 54.627 55.300 0.079 0.000 1.016 105 M CB 1.441 34.133 32.600 0.154 0.000 1.665 105 M HN 0.740 nan 8.290 nan 0.000 0.445 106 Q N 3.906 123.607 119.800 -0.165 0.000 2.337 106 Q HA 0.312 4.651 4.340 -0.000 0.000 0.270 106 Q C -1.607 173.907 176.000 -0.810 0.000 1.002 106 Q CA 0.438 55.955 55.803 -0.477 0.000 0.888 106 Q CB 0.519 29.167 28.738 -0.151 0.000 1.222 106 Q HN 0.646 nan 8.270 nan 0.000 0.400 107 I N 4.089 123.789 120.570 -1.451 0.000 2.509 107 I HA 0.510 4.680 4.170 -0.000 0.000 0.293 107 I C -0.280 175.325 176.117 -0.854 0.000 1.020 107 I CA -0.526 59.957 61.300 -1.363 0.000 1.088 107 I CB 1.679 39.179 38.000 -0.833 0.000 1.267 107 I HN 0.757 nan 8.210 nan 0.000 0.430 108 R N 5.203 125.094 120.500 -1.014 0.000 2.686 108 R HA 0.738 5.078 4.340 -0.000 0.000 0.286 108 R C -1.431 174.805 176.300 -0.108 0.000 0.969 108 R CA -0.625 55.322 56.100 -0.256 0.000 0.898 108 R CB 2.090 32.367 30.300 -0.038 0.000 1.183 108 R HN 0.549 nan 8.270 nan 0.000 0.456 109 L N 3.708 124.901 121.223 -0.050 0.000 2.416 109 L HA 0.529 4.869 4.340 -0.000 0.000 0.262 109 L C -1.893 175.032 176.870 0.092 0.000 1.093 109 L CA -2.327 52.469 54.840 -0.074 0.000 0.801 109 L CB 1.235 43.090 42.059 -0.339 0.000 1.191 109 L HN 0.522 nan 8.230 nan 0.000 0.459 110 P HA -0.046 nan 4.420 nan 0.000 0.266 110 P C -0.074 177.250 177.300 0.040 0.000 1.193 110 P CA 0.116 63.232 63.100 0.026 0.000 0.770 110 P CB 0.678 32.331 31.700 -0.078 0.000 0.836 111 A N 3.533 126.317 122.820 -0.061 0.000 2.019 111 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 111 A C 1.422 178.981 177.584 -0.042 0.000 1.164 111 A CA 1.278 53.294 52.037 -0.034 0.000 0.644 111 A CB -1.082 17.874 19.000 -0.072 0.000 0.805 111 A HN 0.741 nan 8.150 nan 0.000 0.449 112 N N -1.375 117.239 118.700 -0.142 0.000 2.523 112 N HA -0.067 4.673 4.740 -0.000 0.000 0.208 112 N C -0.089 175.273 175.510 -0.246 0.000 1.313 112 N CA 0.414 53.346 53.050 -0.198 0.000 0.853 112 N CB -0.297 38.028 38.487 -0.270 0.000 1.090 112 N HN 0.500 nan 8.380 nan 0.000 0.463 113 Y N 0.003 120.311 120.300 0.013 0.000 2.500 113 Y HA 0.287 4.837 4.550 -0.000 0.000 0.246 113 Y C 1.703 177.650 175.900 0.078 0.000 1.146 113 Y CA 0.161 58.302 58.100 0.068 0.000 1.230 113 Y CB 0.497 39.033 38.460 0.127 0.000 1.214 113 Y HN 0.316 nan 8.280 nan 0.000 0.526 114 G N 0.889 109.790 108.800 0.169 0.000 2.697 114 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.240 114 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.240 114 G C 0.709 175.682 174.900 0.122 0.000 1.346 114 G CA 0.072 45.242 45.100 0.118 0.000 0.887 114 G HN 0.265 nan 8.290 nan 0.000 0.569 115 R N -0.326 120.231 120.500 0.094 0.000 1.633 115 R HA 0.202 4.541 4.340 -0.000 0.000 0.129 115 R C 2.603 178.964 176.300 0.101 0.000 0.840 115 R CA 0.851 57.001 56.100 0.082 0.000 1.694 115 R CB -0.540 29.797 30.300 0.061 0.000 0.620 115 R HN 0.661 nan 8.270 nan 0.000 0.667 116 R N -0.289 120.267 120.500 0.094 0.000 2.431 116 R HA -0.363 3.977 4.340 -0.000 0.000 0.236 116 R C 2.290 178.681 176.300 0.152 0.000 0.999 116 R CA 2.649 58.812 56.100 0.106 0.000 0.876 116 R CB -0.847 29.512 30.300 0.098 0.000 0.940 116 R HN 0.484 nan 8.270 nan 0.000 0.433 117 Y N 0.699 121.016 120.300 0.029 0.000 2.184 117 Y HA -0.042 4.508 4.550 -0.000 0.000 0.290 117 Y C 1.732 177.648 175.900 0.028 0.000 1.129 117 Y CA 2.077 60.180 58.100 0.005 0.000 1.144 117 Y CB -0.481 37.944 38.460 -0.057 0.000 0.995 117 Y HN 0.280 nan 8.280 nan 0.000 0.513 118 N N -0.077 118.569 118.700 -0.091 0.000 2.120 118 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 118 N C 1.624 177.122 175.510 -0.020 0.000 1.024 118 N CA 1.335 54.304 53.050 -0.134 0.000 0.852 118 N CB -0.130 38.358 38.487 0.002 0.000 1.003 118 N HN 0.495 nan 8.380 nan 0.000 0.424 119 E N 0.924 121.135 120.200 0.019 0.000 2.110 119 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 119 E C 2.066 178.679 176.600 0.021 0.000 0.988 119 E CA 1.002 57.420 56.400 0.030 0.000 0.804 119 E CB -0.089 29.634 29.700 0.039 0.000 0.745 119 E HN 0.388 nan 8.360 nan 0.000 0.458 120 A N 1.169 124.002 122.820 0.022 0.000 1.873 120 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 120 A C 1.988 179.568 177.584 -0.007 0.000 1.186 120 A CA 1.023 53.073 52.037 0.022 0.000 0.616 120 A CB -0.704 18.340 19.000 0.074 0.000 0.823 120 A HN 0.305 nan 8.150 nan 0.000 0.442 121 F N 1.462 121.281 119.950 -0.219 0.000 2.075 121 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 121 F C 2.553 178.313 175.800 -0.067 0.000 1.113 121 F CA 2.062 59.924 58.000 -0.230 0.000 1.218 121 F CB -0.440 38.278 39.000 -0.469 0.000 0.984 121 F HN 0.191 nan 8.300 nan 0.000 0.472 122 S N 0.439 116.158 115.700 0.031 0.000 2.399 122 S HA -0.154 4.315 4.470 -0.000 0.000 0.231 122 S C 2.212 176.819 174.600 0.013 0.000 1.022 122 S CA 0.915 59.131 58.200 0.027 0.000 0.983 122 S CB -0.818 62.415 63.200 0.055 0.000 0.803 122 S HN 0.540 nan 8.310 nan 0.000 0.480 123 A N 1.278 124.078 122.820 -0.032 0.000 2.067 123 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 123 A C 1.943 179.472 177.584 -0.092 0.000 1.158 123 A CA 0.776 52.793 52.037 -0.034 0.000 0.661 123 A CB -0.662 18.323 19.000 -0.025 0.000 0.801 123 A HN 0.498 nan 8.150 nan 0.000 0.452 124 I N -1.621 118.816 120.570 -0.221 0.000 2.163 124 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 124 I C 2.355 178.240 176.117 -0.387 0.000 1.085 124 I CA 1.723 62.798 61.300 -0.375 0.000 1.347 124 I CB -0.571 37.024 38.000 -0.675 0.000 1.044 124 I HN 0.433 nan 8.210 nan 0.000 0.408 125 Y N 0.233 120.413 120.300 -0.200 0.000 2.097 125 Y HA -0.164 4.386 4.550 -0.000 0.000 0.282 125 Y C -0.157 175.707 175.900 -0.060 0.000 1.152 125 Y CA 1.431 59.450 58.100 -0.136 0.000 1.136 125 Y CB -2.303 36.060 38.460 -0.162 0.000 0.975 125 Y HN 0.208 nan 8.280 nan 0.000 0.498 126 P HA -0.181 nan 4.420 nan 0.000 0.217 126 P C 1.338 178.660 177.300 0.037 0.000 1.150 126 P CA 1.925 65.062 63.100 0.061 0.000 0.832 126 P CB -0.032 31.696 31.700 0.047 0.000 0.787 127 K N 0.049 120.451 120.400 0.003 0.000 2.009 127 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 127 K C 1.989 178.611 176.600 0.037 0.000 1.049 127 K CA 1.430 57.717 56.287 0.000 0.000 0.929 127 K CB -0.719 31.761 32.500 -0.033 0.000 0.714 127 K HN 0.051 nan 8.250 nan 0.000 0.440 128 L N 0.434 121.678 121.223 0.035 0.000 2.056 128 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 128 L C 2.658 179.661 176.870 0.220 0.000 1.078 128 L CA 1.135 56.064 54.840 0.148 0.000 0.749 128 L CB -0.557 41.513 42.059 0.018 0.000 0.901 128 L HN 0.317 nan 8.230 nan 0.000 0.433 129 A N -0.001 122.895 122.820 0.126 0.000 1.940 129 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 129 A C 2.415 180.079 177.584 0.133 0.000 1.176 129 A CA 2.101 54.216 52.037 0.130 0.000 0.631 129 A CB -0.415 18.646 19.000 0.102 0.000 0.814 129 A HN 0.347 nan 8.150 nan 0.000 0.446 130 K N -0.492 119.967 120.400 0.098 0.000 2.044 130 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 130 K C 2.110 178.740 176.600 0.049 0.000 1.049 130 K CA 1.255 57.580 56.287 0.064 0.000 0.945 130 K CB -0.194 32.328 32.500 0.035 0.000 0.724 130 K HN 0.598 nan 8.250 nan 0.000 0.440 131 E N -0.414 119.813 120.200 0.047 0.000 2.097 131 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 131 E C 1.038 177.507 176.600 -0.219 0.000 1.000 131 E CA 1.488 57.833 56.400 -0.092 0.000 0.804 131 E CB -0.040 29.595 29.700 -0.109 0.000 0.740 131 E HN 0.321 nan 8.360 nan 0.000 0.454 132 F N 0.241 120.192 119.950 0.002 0.000 2.695 132 F HA 0.165 4.691 4.527 -0.001 0.000 0.303 132 F C 0.266 176.077 175.800 0.018 0.000 1.091 132 F CA 0.384 58.390 58.000 0.009 0.000 1.300 132 F CB 0.277 39.284 39.000 0.012 0.000 1.071 132 F HN -0.060 nan 8.300 nan 0.000 0.578 133 D N 1.242 121.733 120.400 0.152 0.000 2.697 133 D HA -0.158 4.482 4.640 -0.000 0.000 0.238 133 D C -0.598 175.775 176.300 0.121 0.000 1.152 133 D CA 0.749 54.811 54.000 0.104 0.000 0.666 133 D CB -0.730 40.109 40.800 0.065 0.000 1.037 133 D HN 0.167 nan 8.370 nan 0.000 0.423 134 V N -2.736 117.260 119.914 0.136 0.000 3.046 134 V HA 0.913 5.032 4.120 -0.000 0.000 0.316 134 V C -2.219 173.932 176.094 0.094 0.000 1.104 134 V CA -2.057 60.313 62.300 0.117 0.000 1.006 134 V CB 1.643 33.537 31.823 0.118 0.000 1.058 134 V HN -0.009 nan 8.190 nan 0.000 0.440 135 P HA 0.364 nan 4.420 nan 0.000 0.268 135 P C -1.006 176.342 177.300 0.079 0.000 1.204 135 P CA 0.051 63.194 63.100 0.071 0.000 0.768 135 P CB 0.441 32.179 31.700 0.063 0.000 0.842 136 L N 4.962 126.229 121.223 0.074 0.000 2.366 136 L HA 0.340 4.680 4.340 -0.000 0.000 0.266 136 L C -1.142 175.780 176.870 0.086 0.000 1.010 136 L CA -0.631 54.262 54.840 0.087 0.000 0.879 136 L CB 0.164 42.276 42.059 0.088 0.000 1.228 136 L HN 0.101 nan 8.230 nan 0.000 0.439 137 L N 6.701 127.986 121.223 0.103 0.000 2.439 137 L HA 0.426 4.766 4.340 -0.000 0.000 0.269 137 L C -1.819 175.165 176.870 0.189 0.000 1.179 137 L CA -0.947 53.973 54.840 0.134 0.000 0.828 137 L CB -0.168 41.992 42.059 0.168 0.000 1.106 137 L HN 0.477 nan 8.230 nan 0.000 0.467 138 P HA 0.001 nan 4.420 nan 0.000 0.272 138 P C -0.823 176.685 177.300 0.346 0.000 1.240 138 P CA -0.361 62.919 63.100 0.301 0.000 0.791 138 P CB 0.311 32.242 31.700 0.385 0.000 0.978 139 F N 3.356 123.295 119.950 -0.017 0.000 2.462 139 F HA 0.150 4.677 4.527 -0.000 0.000 0.360 139 F C 0.998 176.559 175.800 -0.398 0.000 1.134 139 F CA -1.390 56.470 58.000 -0.233 0.000 1.148 139 F CB -0.702 38.143 39.000 -0.259 0.000 1.147 139 F HN 0.249 nan 8.300 nan 0.000 0.550 140 F N 3.906 123.419 119.950 -0.728 0.000 2.250 140 F HA -0.195 4.331 4.527 -0.000 0.000 0.301 140 F C 1.631 176.713 175.800 -1.196 0.000 1.077 140 F CA 0.945 58.082 58.000 -1.438 0.000 1.348 140 F CB -0.965 37.095 39.000 -1.566 0.000 1.040 140 F HN 0.292 nan 8.300 nan 0.000 0.509 141 M N 0.882 119.375 119.600 -1.845 0.000 2.446 141 M HA -0.105 4.374 4.480 -0.000 0.000 0.263 141 M C 1.861 177.308 176.300 -1.421 0.000 1.066 141 M CA 0.986 55.277 55.300 -1.681 0.000 1.087 141 M CB -1.091 30.155 32.600 -2.257 0.000 1.406 141 M HN 0.281 nan 8.290 nan 0.000 0.459 142 E N 0.429 120.088 120.200 -0.902 0.000 2.077 142 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 142 E C 1.848 178.311 176.600 -0.229 0.000 0.989 142 E CA 1.022 57.214 56.400 -0.348 0.000 0.800 142 E CB -0.157 29.493 29.700 -0.083 0.000 0.746 142 E HN 0.509 nan 8.360 nan 0.000 0.452 143 E N 0.348 120.396 120.200 -0.253 0.000 2.158 143 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 143 E C 2.295 178.809 176.600 -0.143 0.000 0.982 143 E CA 0.315 56.655 56.400 -0.101 0.000 0.823 143 E CB 0.062 29.799 29.700 0.061 0.000 0.766 143 E HN 0.095 nan 8.360 nan 0.000 0.468 144 V N 0.666 120.452 119.914 -0.213 0.000 2.453 144 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 144 V C 1.994 178.070 176.094 -0.030 0.000 1.048 144 V CA 1.348 63.605 62.300 -0.072 0.000 1.049 144 V CB -0.825 30.934 31.823 -0.106 0.000 0.672 144 V HN 0.296 nan 8.190 nan 0.000 0.457 145 Y N -0.074 120.173 120.300 -0.089 0.000 2.256 145 Y HA -0.174 4.375 4.550 -0.000 0.000 0.288 145 Y C 2.233 178.074 175.900 -0.098 0.000 1.155 145 Y CA 0.682 58.732 58.100 -0.084 0.000 1.203 145 Y CB -0.265 38.144 38.460 -0.085 0.000 0.980 145 Y HN 0.211 nan 8.280 nan 0.000 0.530 146 L N 0.069 121.309 121.223 0.028 0.000 2.622 146 L HA -0.087 4.253 4.340 -0.000 0.000 0.233 146 L C 0.232 176.994 176.870 -0.180 0.000 1.156 146 L CA 0.907 55.707 54.840 -0.066 0.000 0.866 146 L CB -0.189 41.821 42.059 -0.082 0.000 0.980 146 L HN 0.023 nan 8.230 nan 0.000 0.448 147 K N -0.187 120.081 120.400 -0.220 0.000 2.592 147 K HA 0.271 4.591 4.320 -0.000 0.000 0.212 147 K C -1.975 174.496 176.600 -0.215 0.000 1.013 147 K CA -1.709 54.331 56.287 -0.411 0.000 1.034 147 K CB 1.422 33.338 32.500 -0.973 0.000 1.292 147 K HN -0.252 nan 8.250 nan 0.000 0.521 148 P HA -0.267 nan 4.420 nan 0.000 0.217 148 P C 1.311 178.595 177.300 -0.027 0.000 1.151 148 P CA 1.367 64.433 63.100 -0.056 0.000 0.849 148 P CB 0.321 31.983 31.700 -0.064 0.000 0.787 149 Q N -2.090 117.649 119.800 -0.101 0.000 2.439 149 Q HA -0.157 4.183 4.340 -0.000 0.000 0.211 149 Q C 0.823 176.927 176.000 0.173 0.000 0.978 149 Q CA 1.190 56.978 55.803 -0.025 0.000 0.897 149 Q CB -0.829 27.842 28.738 -0.110 0.000 0.956 149 Q HN 0.373 nan 8.270 nan 0.000 0.483 150 W N 0.226 121.505 121.300 -0.036 0.000 3.127 150 W HA 0.410 5.070 4.660 -0.000 0.000 0.344 150 W C 0.098 176.621 176.519 0.006 0.000 1.151 150 W CA -0.817 56.510 57.345 -0.031 0.000 1.765 150 W CB 0.323 29.726 29.460 -0.096 0.000 1.085 150 W HN 0.007 nan 8.180 nan 0.000 0.596 151 M N 0.714 120.445 119.600 0.218 0.000 2.404 151 M HA 0.276 4.756 4.480 -0.000 0.000 0.338 151 M C 0.528 176.914 176.300 0.144 0.000 1.150 151 M CA -0.671 54.730 55.300 0.169 0.000 1.016 151 M CB 1.208 33.889 32.600 0.135 0.000 1.672 151 M HN -0.092 nan 8.290 nan 0.000 0.448 152 Q N 0.807 120.703 119.800 0.159 0.000 2.407 152 Q HA 0.070 4.410 4.340 -0.000 0.000 0.214 152 Q C 0.179 176.251 176.000 0.120 0.000 1.043 152 Q CA -0.485 55.412 55.803 0.158 0.000 0.983 152 Q CB 0.665 29.540 28.738 0.229 0.000 1.211 152 Q HN 0.514 nan 8.270 nan 0.000 0.564 153 D N 1.152 121.620 120.400 0.112 0.000 2.158 153 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 153 D C 1.125 177.464 176.300 0.065 0.000 0.995 153 D CA 1.698 55.746 54.000 0.080 0.000 0.846 153 D CB -0.209 40.639 40.800 0.079 0.000 0.941 153 D HN 0.584 nan 8.370 nan 0.000 0.456 154 D N -0.923 119.531 120.400 0.089 0.000 2.371 154 D HA 0.023 4.663 4.640 -0.000 0.000 0.221 154 D C 1.555 177.852 176.300 -0.006 0.000 0.986 154 D CA 0.938 54.967 54.000 0.048 0.000 0.899 154 D CB -0.682 40.162 40.800 0.072 0.000 0.902 154 D HN 0.213 nan 8.370 nan 0.000 0.530 155 G N 0.071 108.877 108.800 0.010 0.000 2.187 155 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.261 155 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.261 155 G C 0.781 175.651 174.900 -0.051 0.000 1.000 155 G CA 0.860 45.948 45.100 -0.020 0.000 0.718 155 G HN 0.503 nan 8.290 nan 0.000 0.519 156 I N -1.574 118.948 120.570 -0.079 0.000 3.673 156 I HA 0.236 4.406 4.170 -0.000 0.000 0.281 156 I C 1.036 177.000 176.117 -0.255 0.000 1.182 156 I CA -0.171 61.001 61.300 -0.213 0.000 1.391 156 I CB 0.199 37.917 38.000 -0.470 0.000 1.383 156 I HN 0.164 nan 8.210 nan 0.000 0.456 157 H N 2.546 121.601 119.070 -0.024 0.000 2.472 157 H HA 0.301 4.857 4.556 -0.000 0.000 0.335 157 H C -2.392 172.994 175.328 0.096 0.000 1.136 157 H CA -2.022 54.032 56.048 0.010 0.000 1.264 157 H CB 0.399 30.104 29.762 -0.096 0.000 1.486 157 H HN -0.047 nan 8.280 nan 0.000 0.517 158 P HA 0.007 nan 4.420 nan 0.000 0.275 158 P C -0.683 176.730 177.300 0.190 0.000 1.228 158 P CA -0.481 62.731 63.100 0.187 0.000 0.786 158 P CB 1.229 33.031 31.700 0.170 0.000 0.927 159 N N 2.494 121.284 118.700 0.150 0.000 2.476 159 N HA 0.198 4.938 4.740 -0.000 0.000 0.287 159 N C 1.195 176.742 175.510 0.062 0.000 1.262 159 N CA -0.565 52.560 53.050 0.125 0.000 0.980 159 N CB 0.221 38.786 38.487 0.130 0.000 1.163 159 N HN 0.209 nan 8.380 nan 0.000 0.592 160 R N -0.902 119.627 120.500 0.049 0.000 2.083 160 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 160 R C 0.631 176.912 176.300 -0.031 0.000 1.137 160 R CA 1.841 57.948 56.100 0.011 0.000 0.951 160 R CB -0.490 29.819 30.300 0.015 0.000 0.851 160 R HN 0.611 nan 8.270 nan 0.000 0.434 161 D N 0.389 120.781 120.400 -0.013 0.000 2.221 161 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 161 D C 1.609 177.708 176.300 -0.334 0.000 0.982 161 D CA 1.360 55.328 54.000 -0.053 0.000 0.857 161 D CB -0.122 40.744 40.800 0.109 0.000 0.934 161 D HN 0.305 nan 8.370 nan 0.000 0.475 162 A N 0.527 123.106 122.820 -0.400 0.000 2.016 162 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 162 A C 2.032 179.344 177.584 -0.453 0.000 1.162 162 A CA 0.671 52.261 52.037 -0.746 0.000 0.662 162 A CB -0.148 18.646 19.000 -0.343 0.000 0.812 162 A HN 0.008 nan 8.150 nan 0.000 0.450 163 Q N -0.107 119.565 119.800 -0.213 0.000 2.077 163 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 163 Q C -0.313 175.602 176.000 -0.141 0.000 0.989 163 Q CA 2.204 57.946 55.803 -0.101 0.000 0.853 163 Q CB -2.076 26.650 28.738 -0.019 0.000 0.907 163 Q HN 0.463 nan 8.270 nan 0.000 0.418 164 P HA -0.166 nan 4.420 nan 0.000 0.215 164 P C 1.368 178.559 177.300 -0.181 0.000 1.157 164 P CA 1.013 64.030 63.100 -0.138 0.000 0.868 164 P CB -0.342 31.297 31.700 -0.102 0.000 0.788 165 F N 0.239 119.939 119.950 -0.418 0.000 2.095 165 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 165 F C 1.995 177.588 175.800 -0.346 0.000 1.104 165 F CA 1.533 59.285 58.000 -0.414 0.000 1.232 165 F CB -0.870 37.631 39.000 -0.833 0.000 0.987 165 F HN -0.239 nan 8.300 nan 0.000 0.475 166 I N 0.501 120.789 120.570 -0.471 0.000 2.226 166 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 166 I C 2.739 178.433 176.117 -0.705 0.000 1.100 166 I CA 1.183 62.025 61.300 -0.764 0.000 1.374 166 I CB -1.054 36.364 38.000 -0.969 0.000 1.057 166 I HN 0.287 nan 8.210 nan 0.000 0.413 167 A N 0.323 122.903 122.820 -0.399 0.000 1.883 167 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 167 A C 2.202 179.586 177.584 -0.334 0.000 1.186 167 A CA 2.216 54.099 52.037 -0.257 0.000 0.624 167 A CB -0.761 18.160 19.000 -0.131 0.000 0.822 167 A HN 0.521 nan 8.150 nan 0.000 0.444 168 D N -1.874 118.330 120.400 -0.327 0.000 2.097 168 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 168 D C 1.837 177.945 176.300 -0.320 0.000 0.989 168 D CA 1.481 55.310 54.000 -0.285 0.000 0.827 168 D CB -0.254 40.404 40.800 -0.237 0.000 0.966 168 D HN 0.640 nan 8.370 nan 0.000 0.456 169 W N 0.782 121.667 121.300 -0.691 0.000 2.335 169 W HA -0.198 4.462 4.660 -0.000 0.000 0.311 169 W C 2.430 178.661 176.519 -0.480 0.000 1.213 169 W CA 1.336 58.295 57.345 -0.643 0.000 1.274 169 W CB -0.150 28.781 29.460 -0.882 0.000 1.148 169 W HN -0.060 nan 8.180 nan 0.000 0.498 170 M N 0.185 119.647 119.600 -0.230 0.000 2.132 170 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 170 M C 2.268 178.384 176.300 -0.308 0.000 1.065 170 M CA 1.800 56.921 55.300 -0.299 0.000 1.122 170 M CB -2.081 30.202 32.600 -0.529 0.000 1.365 170 M HN 0.196 nan 8.290 nan 0.000 0.411 171 A N 0.650 123.271 122.820 -0.332 0.000 1.883 171 A HA -0.211 4.108 4.320 -0.000 0.000 0.217 171 A C 2.286 179.844 177.584 -0.044 0.000 1.186 171 A CA 1.912 53.836 52.037 -0.189 0.000 0.624 171 A CB -0.587 18.294 19.000 -0.197 0.000 0.822 171 A HN 0.492 nan 8.150 nan 0.000 0.444 172 K N -0.874 119.410 120.400 -0.193 0.000 2.057 172 K HA -0.133 4.186 4.320 -0.000 0.000 0.207 172 K C 2.344 178.783 176.600 -0.269 0.000 1.049 172 K CA 1.342 57.500 56.287 -0.215 0.000 0.931 172 K CB -0.177 32.145 32.500 -0.297 0.000 0.714 172 K HN 0.434 nan 8.250 nan 0.000 0.440 173 Q N 0.628 120.171 119.800 -0.429 0.000 2.119 173 Q HA -0.073 4.266 4.340 -0.000 0.000 0.201 173 Q C 2.203 178.083 176.000 -0.199 0.000 0.972 173 Q CA 1.235 56.789 55.803 -0.414 0.000 0.847 173 Q CB -0.009 28.346 28.738 -0.638 0.000 0.903 173 Q HN 0.365 nan 8.270 nan 0.000 0.433 174 L N 0.101 121.261 121.223 -0.105 0.000 2.270 174 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 174 L C 2.581 179.437 176.870 -0.023 0.000 1.104 174 L CA 0.425 55.261 54.840 -0.006 0.000 0.804 174 L CB -0.349 41.811 42.059 0.168 0.000 0.937 174 L HN 0.241 nan 8.230 nan 0.000 0.450 175 Q N 0.790 120.608 119.800 0.030 0.000 2.082 175 Q HA -0.251 4.089 4.340 -0.000 0.000 0.211 175 Q C -0.565 175.377 176.000 -0.096 0.000 1.002 175 Q CA 2.576 58.361 55.803 -0.028 0.000 0.868 175 Q CB -0.761 27.984 28.738 0.012 0.000 0.931 175 Q HN 0.313 nan 8.270 nan 0.000 0.414 176 P HA -0.117 nan 4.420 nan 0.000 0.219 176 P C 0.836 178.080 177.300 -0.094 0.000 1.150 176 P CA 1.114 64.165 63.100 -0.081 0.000 0.814 176 P CB -0.016 31.643 31.700 -0.070 0.000 0.787 177 L N -1.004 120.141 121.223 -0.130 0.000 2.131 177 L HA -0.036 4.303 4.340 -0.000 0.000 0.206 177 L C 1.884 178.560 176.870 -0.323 0.000 1.087 177 L CA 1.031 55.777 54.840 -0.156 0.000 0.767 177 L CB -0.926 41.045 42.059 -0.148 0.000 0.917 177 L HN -0.085 nan 8.230 nan 0.000 0.441 178 V N -3.117 116.485 119.914 -0.519 0.000 3.499 178 V HA 0.194 4.314 4.120 -0.000 0.000 0.308 178 V C 0.584 176.478 176.094 -0.333 0.000 1.319 178 V CA -0.454 61.301 62.300 -0.908 0.000 1.194 178 V CB -1.643 29.500 31.823 -1.134 0.000 1.072 178 V HN 0.713 nan 8.190 nan 0.000 0.426 179 N N -0.605 117.995 118.700 -0.167 0.000 0.000 179 N HA -0.124 4.615 4.740 -0.000 0.000 0.000 179 N C -0.201 175.226 175.510 -0.139 0.000 0.000 179 N CA 1.044 54.044 53.050 -0.084 0.000 0.000 179 N CB -0.912 37.575 38.487 0.001 0.000 0.000 179 N HN 1.351 nan 8.380 nan 0.000 0.000 180 H N 0.000 nan 119.070 nan 0.000 2.539 180 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 180 H CA 0.000 nan 56.048 nan 0.000 1.023 180 H CB 0.000 nan 29.762 nan 0.000 1.292 180 H HN 0.000 nan 8.280 nan 0.000 0.496