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 1z3g_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVTVDTIcKN GQLVQMSNHF KcMcNEGLVH LSENTcEEKN EcKKETLGKA DATA SEQUENCE cGEFGQcIEN PDPAQVNMYK cGcIEGYTLK EDTcVLDVcQ YKNcGESGEc DATA SEQUENCE IVEYLSEIQS AGcScAIGKV PNPEDEKKcT KTGETAcQLK cNTDNEVcKN DATA SEQUENCE VEGVYKcQcM EGFTFDKEKN VcL 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 0.000 177.679 177.584 0.158 0.000 1.274 1 A CA 0.000 52.127 52.037 0.151 0.000 0.836 1 A CB 0.000 19.088 19.000 0.147 0.000 0.831 2 V N 2.782 122.807 119.914 0.185 0.000 2.488 2 V HA 0.617 4.737 4.120 0.000 0.000 0.277 2 V C 1.063 177.338 176.094 0.302 0.000 1.046 2 V CA 0.655 63.086 62.300 0.219 0.000 0.986 2 V CB 1.105 33.076 31.823 0.247 0.000 0.989 2 V HN 1.133 nan 8.190 nan 0.000 0.475 3 T N 1.980 116.682 114.554 0.246 0.000 2.949 3 T HA 0.354 4.704 4.350 0.000 0.000 0.287 3 T C 0.686 175.440 174.700 0.090 0.000 1.034 3 T CA -0.334 61.932 62.100 0.277 0.000 1.018 3 T CB 1.845 70.813 68.868 0.167 0.000 1.135 3 T HN 0.308 nan 8.240 nan 0.000 0.532 4 V N 1.306 121.196 119.914 -0.040 0.000 3.510 4 V HA 0.120 4.240 4.120 0.000 0.000 0.270 4 V C 0.474 176.461 176.094 -0.178 0.000 1.201 4 V CA 1.783 63.863 62.300 -0.368 0.000 1.166 4 V CB -1.189 30.394 31.823 -0.400 0.000 0.825 4 V HN 0.914 nan 8.190 nan 0.000 0.484 5 D N -1.896 118.461 120.400 -0.072 0.000 2.498 5 D HA 0.116 4.756 4.640 0.000 0.000 0.223 5 D C 0.755 177.040 176.300 -0.025 0.000 1.125 5 D CA 0.129 54.101 54.000 -0.046 0.000 0.835 5 D CB 0.061 40.850 40.800 -0.019 0.000 1.086 5 D HN 0.327 nan 8.370 nan 0.000 0.510 6 T N 1.341 115.891 114.554 -0.008 0.000 2.902 6 T HA 0.179 4.529 4.350 0.000 0.000 0.301 6 T C 0.251 174.953 174.700 0.003 0.000 1.012 6 T CA 0.060 62.168 62.100 0.013 0.000 1.151 6 T CB 0.712 69.606 68.868 0.044 0.000 0.946 6 T HN -0.051 nan 8.240 nan 0.000 0.542 7 I N 3.486 124.061 120.570 0.008 0.000 2.353 7 I HA 0.258 4.428 4.170 0.000 0.000 0.293 7 I C 0.471 176.598 176.117 0.017 0.000 0.992 7 I CA -0.235 61.069 61.300 0.006 0.000 1.268 7 I CB 0.625 38.626 38.000 0.001 0.000 1.387 7 I HN 0.795 nan 8.210 nan 0.000 0.478 8 c N 4.681 123.294 118.600 0.020 0.000 2.351 8 c HA 0.527 5.097 4.570 0.000 0.000 0.359 8 c C 0.181 174.279 174.090 0.015 0.000 1.193 8 c CA -1.307 55.038 56.329 0.027 0.000 2.270 8 c CB 0.808 43.342 42.510 0.040 0.000 2.369 8 c HN 0.636 nan 8.230 nan 0.000 0.553 9 K N 1.662 122.066 120.400 0.007 0.000 2.347 9 K HA 0.192 4.512 4.320 0.000 0.000 0.262 9 K C -0.375 176.215 176.600 -0.016 0.000 1.052 9 K CA 0.233 56.517 56.287 -0.004 0.000 0.946 9 K CB 0.029 32.523 32.500 -0.009 0.000 1.220 9 K HN 0.866 nan 8.250 nan 0.000 0.450 10 N N 0.630 119.325 118.700 -0.009 0.000 2.780 10 N HA -0.172 4.568 4.740 0.000 0.000 0.248 10 N C -0.604 174.886 175.510 -0.033 0.000 1.102 10 N CA 1.211 54.251 53.050 -0.017 0.000 0.697 10 N CB -0.827 37.642 38.487 -0.030 0.000 1.028 10 N HN 0.754 nan 8.380 nan 0.000 0.554 11 G N -0.768 108.022 108.800 -0.016 0.000 2.732 11 G HA2 0.582 4.543 3.960 0.000 0.000 0.296 11 G HA3 0.582 4.543 3.960 0.000 0.000 0.296 11 G C -1.126 173.785 174.900 0.018 0.000 1.448 11 G CA -0.852 44.237 45.100 -0.018 0.000 0.911 11 G HN 0.253 nan 8.290 nan 0.000 0.528 12 Q N 0.218 120.032 119.800 0.024 0.000 2.240 12 Q HA 0.816 5.156 4.340 0.000 0.000 0.260 12 Q C -0.593 175.431 176.000 0.041 0.000 1.018 12 Q CA -0.935 54.892 55.803 0.040 0.000 0.898 12 Q CB 2.216 30.981 28.738 0.045 0.000 1.301 12 Q HN 0.436 nan 8.270 nan 0.000 0.469 13 L N 0.569 121.808 121.223 0.027 0.000 2.468 13 L HA 0.662 5.002 4.340 0.000 0.000 0.254 13 L C -0.820 176.061 176.870 0.018 0.000 1.171 13 L CA -0.272 54.573 54.840 0.009 0.000 0.809 13 L CB 1.558 43.584 42.059 -0.055 0.000 1.155 13 L HN 0.648 nan 8.230 nan 0.000 0.473 14 V N 0.762 120.690 119.914 0.024 0.000 3.234 14 V HA 0.274 4.394 4.120 0.000 0.000 0.280 14 V C -1.448 174.734 176.094 0.146 0.000 1.580 14 V CA -0.762 61.577 62.300 0.065 0.000 1.032 14 V CB 2.213 34.069 31.823 0.055 0.000 1.203 14 V HN 0.791 nan 8.190 nan 0.000 0.459 15 Q N 3.529 123.464 119.800 0.225 0.000 2.325 15 Q HA 0.775 5.116 4.340 0.000 0.000 0.270 15 Q C -1.274 174.827 176.000 0.168 0.000 1.020 15 Q CA -0.512 55.518 55.803 0.379 0.000 0.785 15 Q CB 1.858 30.960 28.738 0.606 0.000 1.259 15 Q HN 0.759 nan 8.270 nan 0.000 0.452 16 M N 1.210 120.847 119.600 0.063 0.000 2.762 16 M HA 0.266 4.746 4.480 0.000 0.000 0.306 16 M C 1.548 177.907 176.300 0.098 0.000 1.223 16 M CA -0.506 54.829 55.300 0.059 0.000 0.896 16 M CB 1.637 34.324 32.600 0.143 0.000 1.684 16 M HN 0.915 nan 8.290 nan 0.000 0.491 17 S N 1.248 116.986 115.700 0.065 0.000 2.434 17 S HA -0.278 4.192 4.470 0.000 0.000 0.250 17 S C 0.846 175.474 174.600 0.047 0.000 1.102 17 S CA 2.752 60.983 58.200 0.051 0.000 1.104 17 S CB -0.607 62.608 63.200 0.025 0.000 0.957 17 S HN 0.883 nan 8.310 nan 0.000 0.456 18 N N 0.326 119.057 118.700 0.052 0.000 2.116 18 N HA 0.229 4.969 4.740 0.000 0.000 0.230 18 N C -0.374 175.118 175.510 -0.030 0.000 1.326 18 N CA 0.110 53.154 53.050 -0.010 0.000 0.867 18 N CB 1.099 39.570 38.487 -0.027 0.000 1.174 18 N HN 0.793 nan 8.380 nan 0.000 0.506 19 H N -1.010 117.940 119.070 -0.200 0.000 3.046 19 H HA 0.331 4.887 4.556 0.000 0.000 0.361 19 H C -1.526 173.700 175.328 -0.170 0.000 1.235 19 H CA -1.074 54.813 56.048 -0.269 0.000 1.146 19 H CB 0.055 29.747 29.762 -0.118 0.000 1.859 19 H HN -0.192 nan 8.280 nan 0.000 0.548 20 F N 1.997 121.854 119.950 -0.155 0.000 2.377 20 F HA 0.448 4.975 4.527 0.000 0.000 0.328 20 F C 1.129 176.747 175.800 -0.304 0.000 1.094 20 F CA -0.648 57.217 58.000 -0.225 0.000 1.093 20 F CB 1.547 40.519 39.000 -0.048 0.000 1.214 20 F HN 0.605 nan 8.300 nan 0.000 0.518 21 K N -0.346 120.047 120.400 -0.012 0.000 1.956 21 K HA 0.720 5.040 4.320 0.000 0.000 0.245 21 K C -1.482 175.187 176.600 0.114 0.000 1.015 21 K CA -0.683 55.636 56.287 0.053 0.000 0.864 21 K CB 1.462 33.989 32.500 0.045 0.000 1.570 21 K HN 0.590 nan 8.250 nan 0.000 0.577 22 c N 2.158 120.861 118.600 0.172 0.000 3.319 22 c HA 0.287 4.857 4.570 0.000 0.000 0.200 22 c C -0.157 174.069 174.090 0.227 0.000 1.332 22 c CA -0.754 55.679 56.329 0.172 0.000 1.170 22 c CB -0.774 41.831 42.510 0.159 0.000 1.855 22 c HN 0.842 nan 8.230 nan 0.000 0.593 23 M N 0.576 120.280 119.600 0.172 0.000 2.323 23 M HA 0.176 4.656 4.480 0.000 0.000 0.386 23 M C 0.411 176.709 176.300 -0.004 0.000 1.525 23 M CA 1.108 56.477 55.300 0.116 0.000 0.914 23 M CB -0.263 32.383 32.600 0.077 0.000 2.042 23 M HN 0.426 nan 8.290 nan 0.000 0.483 24 c N 3.306 121.823 118.600 -0.139 0.000 2.705 24 c HA 0.338 4.908 4.570 0.000 0.000 0.311 24 c C 0.970 174.996 174.090 -0.108 0.000 1.576 24 c CA -0.683 55.538 56.329 -0.180 0.000 2.161 24 c CB 0.090 42.402 42.510 -0.330 0.000 2.032 24 c HN 0.916 nan 8.230 nan 0.000 0.616 25 N N 1.048 119.687 118.700 -0.101 0.000 2.476 25 N HA 0.230 4.971 4.740 0.000 0.000 0.275 25 N C -0.503 174.964 175.510 -0.073 0.000 1.190 25 N CA -0.442 52.563 53.050 -0.075 0.000 0.977 25 N CB 0.184 38.635 38.487 -0.061 0.000 1.200 25 N HN 0.526 nan 8.380 nan 0.000 0.515 26 E N 0.074 120.240 120.200 -0.057 0.000 2.502 26 E HA 0.163 4.513 4.350 0.000 0.000 0.261 26 E C 0.964 177.535 176.600 -0.047 0.000 0.974 26 E CA 0.409 56.781 56.400 -0.047 0.000 0.936 26 E CB -0.184 29.493 29.700 -0.038 0.000 0.926 26 E HN 0.808 nan 8.360 nan 0.000 0.459 27 G N 2.242 111.015 108.800 -0.044 0.000 2.143 27 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 27 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 27 G C 0.058 174.926 174.900 -0.053 0.000 0.991 27 G CA 0.254 45.330 45.100 -0.041 0.000 0.689 27 G HN 0.366 nan 8.290 nan 0.000 0.522 28 L N -0.467 120.713 121.223 -0.073 0.000 2.303 28 L HA 0.868 5.208 4.340 0.000 0.000 0.266 28 L C 0.747 177.544 176.870 -0.121 0.000 1.011 28 L CA -1.179 53.602 54.840 -0.099 0.000 0.818 28 L CB 2.002 43.987 42.059 -0.123 0.000 1.326 28 L HN 0.267 nan 8.230 nan 0.000 0.435 29 V N -2.728 117.102 119.914 -0.140 0.000 3.102 29 V HA 0.470 4.590 4.120 0.000 0.000 0.312 29 V C -0.762 175.183 176.094 -0.249 0.000 1.135 29 V CA -0.991 61.216 62.300 -0.155 0.000 1.022 29 V CB 1.710 33.489 31.823 -0.073 0.000 1.056 29 V HN 0.656 nan 8.190 nan 0.000 0.436 30 H N 1.693 120.605 119.070 -0.263 0.000 2.819 30 H HA 0.349 4.905 4.556 0.000 0.000 0.303 30 H C 0.515 175.566 175.328 -0.462 0.000 1.058 30 H CA -0.185 55.579 56.048 -0.472 0.000 1.471 30 H CB 1.493 30.635 29.762 -1.034 0.000 1.480 30 H HN 0.599 nan 8.280 nan 0.000 0.517 31 L N 2.662 123.766 121.223 -0.199 0.000 2.102 31 L HA 0.091 4.431 4.340 0.000 0.000 0.202 31 L C 0.850 177.613 176.870 -0.180 0.000 1.076 31 L CA 1.327 56.071 54.840 -0.161 0.000 0.761 31 L CB -0.413 41.592 42.059 -0.091 0.000 0.921 31 L HN 0.579 nan 8.230 nan 0.000 0.444 32 S N -1.980 113.627 115.700 -0.154 0.000 2.745 32 S HA 0.255 4.725 4.470 0.000 0.000 0.306 32 S C 0.934 175.442 174.600 -0.154 0.000 1.137 32 S CA -0.151 57.978 58.200 -0.118 0.000 0.900 32 S CB 0.820 64.011 63.200 -0.016 0.000 1.176 32 S HN 0.332 nan 8.310 nan 0.000 0.520 33 E N 1.586 121.771 120.200 -0.025 0.000 2.085 33 E HA -0.191 4.159 4.350 0.000 0.000 0.194 33 E C 0.706 177.341 176.600 0.058 0.000 0.994 33 E CA 1.455 57.874 56.400 0.032 0.000 0.801 33 E CB -0.608 29.186 29.700 0.157 0.000 0.743 33 E HN 0.758 nan 8.360 nan 0.000 0.453 34 N N 0.786 119.520 118.700 0.056 0.000 2.380 34 N HA 0.008 4.748 4.740 0.000 0.000 0.255 34 N C -1.009 174.521 175.510 0.034 0.000 1.158 34 N CA -0.049 53.036 53.050 0.058 0.000 0.878 34 N CB 0.753 39.273 38.487 0.054 0.000 1.138 34 N HN -0.141 nan 8.380 nan 0.000 0.509 35 T N -0.057 114.511 114.554 0.022 0.000 3.172 35 T HA 0.380 4.730 4.350 0.000 0.000 0.320 35 T C -1.278 173.396 174.700 -0.043 0.000 1.085 35 T CA -0.515 61.578 62.100 -0.011 0.000 1.052 35 T CB 0.821 69.677 68.868 -0.020 0.000 1.107 35 T HN 0.210 nan 8.240 nan 0.000 0.458 36 c N 3.129 121.690 118.600 -0.064 0.000 2.431 36 c HA 0.797 5.367 4.570 0.000 0.000 0.321 36 c C 0.175 174.213 174.090 -0.086 0.000 1.202 36 c CA -0.914 55.345 56.329 -0.116 0.000 1.398 36 c CB 0.976 43.380 42.510 -0.177 0.000 2.047 36 c HN 0.902 nan 8.230 nan 0.000 0.465 37 E N 0.470 120.619 120.200 -0.085 0.000 2.476 37 E HA 0.390 4.740 4.350 0.000 0.000 0.246 37 E C -0.653 175.906 176.600 -0.068 0.000 0.872 37 E CA -0.753 55.608 56.400 -0.064 0.000 0.867 37 E CB 0.930 30.601 29.700 -0.048 0.000 1.533 37 E HN 0.682 nan 8.360 nan 0.000 0.399 38 E N 1.047 121.215 120.200 -0.052 0.000 2.392 38 E HA 0.059 4.409 4.350 0.000 0.000 0.259 38 E C -0.405 176.167 176.600 -0.047 0.000 1.108 38 E CA 0.048 56.419 56.400 -0.048 0.000 0.916 38 E CB 0.865 30.543 29.700 -0.038 0.000 0.989 38 E HN 0.139 nan 8.360 nan 0.000 0.432 39 K N 1.364 121.738 120.400 -0.042 0.000 2.185 39 K HA 0.156 4.476 4.320 0.000 0.000 0.271 39 K C -1.124 175.458 176.600 -0.030 0.000 1.013 39 K CA -0.165 56.102 56.287 -0.035 0.000 0.943 39 K CB 0.532 33.015 32.500 -0.029 0.000 0.998 39 K HN 0.311 nan 8.250 nan 0.000 0.468 40 N N 1.409 120.093 118.700 -0.027 0.000 2.229 40 N HA 0.118 4.858 4.740 0.000 0.000 0.298 40 N C -1.542 173.953 175.510 -0.025 0.000 1.114 40 N CA -0.961 52.071 53.050 -0.029 0.000 0.776 40 N CB 1.595 40.060 38.487 -0.036 0.000 1.501 40 N HN 0.566 nan 8.380 nan 0.000 0.474 41 E N 0.752 120.936 120.200 -0.028 0.000 2.392 41 E HA 0.159 4.509 4.350 0.000 0.000 0.259 41 E C -0.747 175.828 176.600 -0.041 0.000 1.108 41 E CA -0.272 56.114 56.400 -0.025 0.000 0.916 41 E CB 0.637 30.322 29.700 -0.025 0.000 0.989 41 E HN 0.508 nan 8.360 nan 0.000 0.432 42 c N 3.316 121.898 118.600 -0.030 0.000 2.401 42 c HA 0.582 5.152 4.570 0.000 0.000 0.365 42 c C 0.002 173.988 174.090 -0.173 0.000 1.250 42 c CA -0.165 56.134 56.329 -0.050 0.000 2.131 42 c CB -0.261 42.277 42.510 0.047 0.000 2.445 42 c HN 0.805 nan 8.230 nan 0.000 0.550 43 K N 2.110 122.248 120.400 -0.436 0.000 3.073 43 K HA 0.188 4.508 4.320 0.000 0.000 0.300 43 K C 0.156 176.109 176.600 -1.077 0.000 1.082 43 K CA -0.785 54.947 56.287 -0.927 0.000 0.803 43 K CB 0.330 32.575 32.500 -0.424 0.000 1.488 43 K HN 0.335 nan 8.250 nan 0.000 0.372 44 K N 0.359 120.182 120.400 -0.961 0.000 2.044 44 K HA -0.217 4.103 4.320 0.000 0.000 0.210 44 K C 1.282 177.769 176.600 -0.189 0.000 1.049 44 K CA 2.593 58.656 56.287 -0.372 0.000 0.927 44 K CB -0.120 32.324 32.500 -0.092 0.000 0.713 44 K HN 0.459 nan 8.250 nan 0.000 0.443 45 E N -0.513 119.582 120.200 -0.174 0.000 2.031 45 E HA -0.152 4.198 4.350 0.000 0.000 0.193 45 E C 1.886 178.433 176.600 -0.088 0.000 0.994 45 E CA 1.806 58.147 56.400 -0.099 0.000 0.800 45 E CB -0.555 29.094 29.700 -0.086 0.000 0.752 45 E HN 0.368 nan 8.360 nan 0.000 0.447 46 T N -0.122 114.361 114.554 -0.119 0.000 3.148 46 T HA 0.070 4.420 4.350 0.000 0.000 0.253 46 T C 0.699 175.366 174.700 -0.055 0.000 1.134 46 T CA -0.210 61.842 62.100 -0.081 0.000 1.051 46 T CB -0.410 68.406 68.868 -0.087 0.000 0.959 46 T HN -0.028 nan 8.240 nan 0.000 0.525 47 L N 1.277 122.468 121.223 -0.053 0.000 2.667 47 L HA 0.120 4.460 4.340 0.000 0.000 0.296 47 L C 1.837 178.715 176.870 0.015 0.000 1.252 47 L CA 1.260 56.106 54.840 0.009 0.000 0.891 47 L CB -0.055 42.034 42.059 0.050 0.000 1.141 47 L HN 0.601 nan 8.230 nan 0.000 0.501 48 G N 2.397 111.214 108.800 0.028 0.000 2.328 48 G HA2 -0.319 3.641 3.960 0.000 0.000 0.256 48 G HA3 -0.319 3.641 3.960 0.000 0.000 0.256 48 G C 0.423 175.327 174.900 0.006 0.000 1.014 48 G CA 0.347 45.459 45.100 0.020 0.000 0.620 48 G HN 0.557 nan 8.290 nan 0.000 0.530 49 K N 1.372 121.769 120.400 -0.005 0.000 2.218 49 K HA 0.641 4.961 4.320 0.000 0.000 0.276 49 K C 0.950 177.540 176.600 -0.017 0.000 1.022 49 K CA -0.043 56.235 56.287 -0.015 0.000 0.946 49 K CB 1.105 33.591 32.500 -0.023 0.000 1.000 49 K HN 0.712 nan 8.250 nan 0.000 0.468 50 A N 1.290 124.094 122.820 -0.027 0.000 2.603 50 A HA -0.094 4.226 4.320 0.000 0.000 0.235 50 A C 0.926 178.497 177.584 -0.022 0.000 1.035 50 A CA 0.287 52.305 52.037 -0.032 0.000 0.755 50 A CB -0.471 18.497 19.000 -0.053 0.000 0.954 50 A HN 1.077 nan 8.150 nan 0.000 0.511 51 c N 0.396 118.990 118.600 -0.011 0.000 3.785 51 c HA 0.692 5.262 4.570 0.000 0.000 0.312 51 c C 0.780 174.871 174.090 0.002 0.000 1.566 51 c CA 0.092 56.419 56.329 -0.004 0.000 1.837 51 c CB -0.668 41.846 42.510 0.007 0.000 2.826 51 c HN 1.696 nan 8.230 nan 0.000 0.667 52 G N -0.058 108.744 108.800 0.002 0.000 2.495 52 G HA2 0.453 4.413 3.960 0.000 0.000 0.294 52 G HA3 0.453 4.413 3.960 0.000 0.000 0.294 52 G C -1.765 173.149 174.900 0.025 0.000 1.397 52 G CA -0.400 44.710 45.100 0.017 0.000 0.790 52 G HN 0.025 nan 8.290 nan 0.000 0.486 53 E N 0.454 120.697 120.200 0.072 0.000 2.161 53 E HA 0.233 4.583 4.350 0.000 0.000 0.263 53 E C -0.457 176.311 176.600 0.281 0.000 1.185 53 E CA 0.201 56.700 56.400 0.165 0.000 0.938 53 E CB -0.332 29.508 29.700 0.234 0.000 1.023 53 E HN 0.431 nan 8.360 nan 0.000 0.433 54 F N 0.925 120.803 119.950 -0.120 0.000 2.890 54 F HA -0.224 4.303 4.527 0.000 0.000 0.333 54 F C 0.605 176.293 175.800 -0.187 0.000 1.012 54 F CA 0.707 58.534 58.000 -0.288 0.000 1.090 54 F CB -1.247 37.317 39.000 -0.727 0.000 1.281 54 F HN 0.525 nan 8.300 nan 0.000 0.786 55 G N 0.929 109.735 108.800 0.010 0.000 2.716 55 G HA2 0.607 4.567 3.960 0.000 0.000 0.299 55 G HA3 0.607 4.567 3.960 0.000 0.000 0.299 55 G C -1.565 173.342 174.900 0.012 0.000 1.450 55 G CA -0.971 44.145 45.100 0.027 0.000 0.968 55 G HN 0.238 nan 8.290 nan 0.000 0.566 56 Q N 0.112 119.926 119.800 0.023 0.000 2.413 56 Q HA 0.611 4.951 4.340 0.000 0.000 0.276 56 Q C -0.487 175.534 176.000 0.035 0.000 1.099 56 Q CA -0.967 54.847 55.803 0.019 0.000 0.814 56 Q CB 2.259 31.008 28.738 0.017 0.000 1.379 56 Q HN 0.525 nan 8.270 nan 0.000 0.436 57 c N 2.271 120.891 118.600 0.034 0.000 2.596 57 c HA 0.293 4.863 4.570 0.000 0.000 0.414 57 c C 0.130 174.273 174.090 0.088 0.000 1.396 57 c CA -0.022 56.343 56.329 0.060 0.000 1.698 57 c CB -1.895 40.636 42.510 0.034 0.000 2.572 57 c HN 0.694 nan 8.230 nan 0.000 0.604 58 I N 0.160 120.802 120.570 0.119 0.000 2.607 58 I HA 0.441 4.611 4.170 0.000 0.000 0.290 58 I C -0.432 175.760 176.117 0.125 0.000 1.129 58 I CA -0.653 60.714 61.300 0.113 0.000 1.042 58 I CB 0.868 38.907 38.000 0.065 0.000 1.242 58 I HN 0.549 nan 8.210 nan 0.000 0.421 59 E N 4.053 124.312 120.200 0.099 0.000 2.760 59 E HA -0.150 4.200 4.350 0.000 0.000 0.268 59 E C -0.045 176.487 176.600 -0.113 0.000 0.935 59 E CA 0.564 56.880 56.400 -0.139 0.000 0.960 59 E CB 0.261 29.867 29.700 -0.157 0.000 0.931 59 E HN 0.688 nan 8.360 nan 0.000 0.483 60 N N 3.820 122.413 118.700 -0.179 0.000 2.458 60 N HA -0.030 4.710 4.740 0.000 0.000 0.258 60 N C -1.811 173.661 175.510 -0.063 0.000 1.219 60 N CA -1.174 51.825 53.050 -0.086 0.000 0.902 60 N CB 0.759 39.195 38.487 -0.085 0.000 1.076 60 N HN 0.181 nan 8.380 nan 0.000 0.455 61 P HA 0.008 nan 4.420 nan 0.000 0.237 61 P C -0.597 176.690 177.300 -0.021 0.000 1.178 61 P CA 0.567 63.655 63.100 -0.020 0.000 0.766 61 P CB 0.085 31.782 31.700 -0.005 0.000 0.876 62 D N 0.596 120.980 120.400 -0.027 0.000 2.316 62 D HA 0.050 4.690 4.640 0.000 0.000 0.245 62 D C -1.232 175.049 176.300 -0.032 0.000 1.171 62 D CA -2.444 51.542 54.000 -0.023 0.000 0.856 62 D CB 1.002 41.791 40.800 -0.019 0.000 1.090 62 D HN 0.034 nan 8.370 nan 0.000 0.476 63 P HA -0.085 nan 4.420 nan 0.000 0.222 63 P C 0.767 178.050 177.300 -0.028 0.000 1.147 63 P CA 0.573 63.656 63.100 -0.028 0.000 0.790 63 P CB 0.217 31.905 31.700 -0.019 0.000 0.780 64 A N -0.509 122.297 122.820 -0.023 0.000 2.206 64 A HA -0.034 4.286 4.320 0.000 0.000 0.211 64 A C 1.656 179.225 177.584 -0.025 0.000 1.158 64 A CA 0.484 52.509 52.037 -0.020 0.000 0.761 64 A CB -0.791 18.201 19.000 -0.013 0.000 0.801 64 A HN 0.202 nan 8.150 nan 0.000 0.473 65 Q N 0.721 120.500 119.800 -0.036 0.000 2.735 65 Q HA 0.303 4.643 4.340 0.000 0.000 0.380 65 Q C -0.738 175.219 176.000 -0.072 0.000 1.060 65 Q CA -0.490 55.286 55.803 -0.044 0.000 1.025 65 Q CB 0.544 29.256 28.738 -0.043 0.000 1.350 65 Q HN 0.369 nan 8.270 nan 0.000 0.424 66 V N 1.827 121.705 119.914 -0.061 0.000 2.814 66 V HA -0.170 3.950 4.120 0.000 0.000 0.307 66 V C 0.960 176.995 176.094 -0.100 0.000 1.089 66 V CA 0.178 62.432 62.300 -0.078 0.000 1.212 66 V CB 0.207 32.002 31.823 -0.046 0.000 0.912 66 V HN 0.792 nan 8.190 nan 0.000 0.497 67 N N 1.161 119.764 118.700 -0.161 0.000 2.693 67 N HA -0.173 4.567 4.740 0.000 0.000 0.249 67 N C -0.290 175.085 175.510 -0.225 0.000 1.119 67 N CA 1.071 54.014 53.050 -0.178 0.000 0.717 67 N CB -0.572 37.917 38.487 0.005 0.000 1.071 67 N HN 0.630 nan 8.380 nan 0.000 0.555 68 M N -0.314 119.074 119.600 -0.354 0.000 2.654 68 M HA 0.434 4.915 4.480 0.000 0.000 0.310 68 M C 0.143 176.141 176.300 -0.504 0.000 1.211 68 M CA -0.288 54.888 55.300 -0.207 0.000 0.947 68 M CB 1.188 33.742 32.600 -0.077 0.000 1.647 68 M HN -0.018 nan 8.290 nan 0.000 0.481 69 Y N -0.626 119.677 120.300 0.006 0.000 2.605 69 Y HA 0.622 5.172 4.550 0.000 0.000 0.343 69 Y C -0.059 175.845 175.900 0.007 0.000 1.036 69 Y CA -0.895 57.209 58.100 0.006 0.000 1.065 69 Y CB 2.071 40.534 38.460 0.005 0.000 1.288 69 Y HN 0.474 nan 8.280 nan 0.000 0.481 70 K N 0.046 120.539 120.400 0.155 0.000 2.509 70 K HA 0.508 4.828 4.320 0.000 0.000 0.266 70 K C -1.755 174.894 176.600 0.082 0.000 0.987 70 K CA -0.713 55.627 56.287 0.089 0.000 0.868 70 K CB 2.300 34.829 32.500 0.049 0.000 1.421 70 K HN 0.804 nan 8.250 nan 0.000 0.444 71 c N 2.402 121.037 118.600 0.059 0.000 2.250 71 c HA 0.529 5.099 4.570 0.000 0.000 0.380 71 c C 0.436 174.553 174.090 0.046 0.000 1.075 71 c CA -0.411 55.948 56.329 0.049 0.000 1.577 71 c CB -1.459 41.074 42.510 0.039 0.000 1.608 71 c HN 0.662 nan 8.230 nan 0.000 0.477 72 G N 3.086 111.916 108.800 0.050 0.000 2.415 72 G HA2 0.429 4.389 3.960 0.000 0.000 0.269 72 G HA3 0.429 4.389 3.960 0.000 0.000 0.269 72 G C 0.169 175.104 174.900 0.058 0.000 1.209 72 G CA -0.175 44.955 45.100 0.050 0.000 0.835 72 G HN 0.819 nan 8.290 nan 0.000 0.534 73 c N 1.132 119.773 118.600 0.069 0.000 2.703 73 c HA 0.290 4.860 4.570 0.000 0.000 0.411 73 c C 1.321 175.479 174.090 0.113 0.000 1.290 73 c CA -0.640 55.748 56.329 0.098 0.000 2.054 73 c CB -0.741 41.844 42.510 0.126 0.000 2.732 73 c HN 0.674 nan 8.230 nan 0.000 0.650 74 I N -0.172 120.486 120.570 0.148 0.000 3.156 74 I HA 0.468 4.638 4.170 0.000 0.000 0.306 74 I C 0.263 176.506 176.117 0.211 0.000 1.048 74 I CA -0.517 60.878 61.300 0.159 0.000 1.207 74 I CB 0.321 38.411 38.000 0.150 0.000 1.456 74 I HN 0.555 nan 8.210 nan 0.000 0.616 75 E N 1.643 121.942 120.200 0.166 0.000 2.415 75 E HA 0.367 4.718 4.350 0.000 0.000 0.263 75 E C 0.688 177.388 176.600 0.166 0.000 0.995 75 E CA 1.148 57.628 56.400 0.134 0.000 0.915 75 E CB 0.259 30.013 29.700 0.090 0.000 0.951 75 E HN 0.942 nan 8.360 nan 0.000 0.449 76 G N 2.965 111.801 108.800 0.060 0.000 2.179 76 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 76 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 76 G C -0.596 174.051 174.900 -0.423 0.000 0.990 76 G CA 0.049 45.075 45.100 -0.123 0.000 0.646 76 G HN 0.443 nan 8.290 nan 0.000 0.517 77 Y N 0.123 120.414 120.300 -0.016 0.000 2.512 77 Y HA 0.696 5.246 4.550 0.000 0.000 0.348 77 Y C 0.238 176.112 175.900 -0.044 0.000 0.990 77 Y CA -0.388 57.682 58.100 -0.049 0.000 1.033 77 Y CB 2.611 41.060 38.460 -0.019 0.000 1.259 77 Y HN 0.122 nan 8.280 nan 0.000 0.461 78 T N 2.737 117.338 114.554 0.078 0.000 2.956 78 T HA 0.279 4.629 4.350 0.000 0.000 0.312 78 T C -1.315 173.385 174.700 0.001 0.000 1.151 78 T CA -0.767 61.343 62.100 0.017 0.000 1.024 78 T CB 1.583 70.422 68.868 -0.048 0.000 1.140 78 T HN 0.345 nan 8.240 nan 0.000 0.473 79 L N 3.211 124.437 121.223 0.006 0.000 2.559 79 L HA 0.243 4.583 4.340 0.000 0.000 0.274 79 L C 1.227 178.076 176.870 -0.035 0.000 1.205 79 L CA 0.980 55.818 54.840 -0.003 0.000 0.907 79 L CB 0.228 42.292 42.059 0.008 0.000 1.153 79 L HN 0.693 nan 8.230 nan 0.000 0.490 80 K N 2.109 122.487 120.400 -0.038 0.000 2.412 80 K HA 0.226 4.547 4.320 0.000 0.000 0.201 80 K C -0.129 176.460 176.600 -0.020 0.000 1.275 80 K CA 0.208 56.464 56.287 -0.052 0.000 0.910 80 K CB 0.606 33.050 32.500 -0.092 0.000 1.346 80 K HN 0.611 nan 8.250 nan 0.000 0.490 81 E N 1.828 122.022 120.200 -0.011 0.000 3.651 81 E HA 0.093 4.443 4.350 0.000 0.000 0.220 81 E C -1.466 175.138 176.600 0.008 0.000 1.222 81 E CA -0.046 56.355 56.400 0.001 0.000 1.114 81 E CB 0.917 30.618 29.700 0.002 0.000 1.278 81 E HN 0.171 nan 8.360 nan 0.000 0.412 82 D N 0.971 121.377 120.400 0.010 0.000 2.931 82 D HA -0.167 4.473 4.640 0.000 0.000 0.228 82 D C -0.442 175.870 176.300 0.021 0.000 1.180 82 D CA 1.881 55.891 54.000 0.016 0.000 0.784 82 D CB -0.842 39.968 40.800 0.017 0.000 1.093 82 D HN 0.474 nan 8.370 nan 0.000 0.421 83 T N -2.612 111.952 114.554 0.016 0.000 2.886 83 T HA 0.532 4.882 4.350 0.000 0.000 0.292 83 T C 0.181 174.892 174.700 0.018 0.000 1.012 83 T CA -0.858 61.256 62.100 0.023 0.000 0.982 83 T CB 1.911 70.791 68.868 0.021 0.000 1.018 83 T HN 0.082 nan 8.240 nan 0.000 0.451 84 c N 3.750 122.371 118.600 0.034 0.000 2.566 84 c HA 0.647 5.217 4.570 0.000 0.000 0.393 84 c C 1.210 175.325 174.090 0.041 0.000 1.309 84 c CA -0.603 55.758 56.329 0.053 0.000 1.801 84 c CB -1.477 41.069 42.510 0.060 0.000 2.493 84 c HN 0.877 nan 8.230 nan 0.000 0.575 85 V N 3.353 123.315 119.914 0.080 0.000 3.204 85 V HA 0.727 4.847 4.120 0.000 0.000 0.316 85 V C -0.413 175.661 176.094 -0.033 0.000 1.160 85 V CA -1.076 61.237 62.300 0.022 0.000 1.044 85 V CB 1.212 32.982 31.823 -0.089 0.000 1.136 85 V HN 0.606 nan 8.190 nan 0.000 0.455 86 L N 1.686 122.758 121.223 -0.251 0.000 2.367 86 L HA 0.352 4.692 4.340 0.000 0.000 0.275 86 L C 1.058 177.730 176.870 -0.331 0.000 1.129 86 L CA 0.069 54.616 54.840 -0.489 0.000 0.839 86 L CB 0.522 42.325 42.059 -0.427 0.000 1.133 86 L HN 0.722 nan 8.230 nan 0.000 0.453 87 D N 1.373 121.574 120.400 -0.330 0.000 2.149 87 D HA -0.163 4.478 4.640 0.000 0.000 0.198 87 D C 1.963 178.155 176.300 -0.180 0.000 0.990 87 D CA 1.288 55.159 54.000 -0.215 0.000 0.839 87 D CB 0.003 40.704 40.800 -0.166 0.000 0.948 87 D HN 0.433 nan 8.370 nan 0.000 0.460 88 V N -0.594 119.211 119.914 -0.181 0.000 2.379 88 V HA -0.165 3.955 4.120 0.000 0.000 0.245 88 V C 2.183 178.201 176.094 -0.126 0.000 1.044 88 V CA 0.957 63.178 62.300 -0.133 0.000 1.036 88 V CB -1.040 30.693 31.823 -0.150 0.000 0.664 88 V HN 0.184 nan 8.190 nan 0.000 0.453 89 c N 0.647 119.144 118.600 -0.172 0.000 2.507 89 c HA 0.086 4.656 4.570 0.000 0.000 0.301 89 c C 2.296 176.269 174.090 -0.196 0.000 1.351 89 c CA 0.171 56.406 56.329 -0.158 0.000 1.650 89 c CB -2.120 40.284 42.510 -0.176 0.000 1.676 89 c HN 0.577 nan 8.230 nan 0.000 0.594 90 Q N -1.010 118.614 119.800 -0.293 0.000 2.541 90 Q HA -0.093 4.247 4.340 0.000 0.000 0.215 90 Q C 0.474 176.009 176.000 -0.775 0.000 0.977 90 Q CA 1.346 56.824 55.803 -0.542 0.000 0.934 90 Q CB 0.220 28.512 28.738 -0.744 0.000 0.988 90 Q HN 0.838 nan 8.270 nan 0.000 0.521 91 Y N -1.283 118.987 120.300 -0.050 0.000 3.260 91 Y HA 0.080 4.630 4.550 0.000 0.000 0.202 91 Y C 0.194 176.070 175.900 -0.041 0.000 0.962 91 Y CA -0.591 57.486 58.100 -0.040 0.000 1.582 91 Y CB -0.228 38.210 38.460 -0.036 0.000 1.478 91 Y HN -0.148 nan 8.280 nan 0.000 0.384 92 K N 2.949 123.425 120.400 0.126 0.000 2.559 92 K HA -0.098 4.222 4.320 0.000 0.000 0.279 92 K C -0.252 176.351 176.600 0.006 0.000 0.967 92 K CA 0.361 56.675 56.287 0.045 0.000 1.000 92 K CB 0.152 32.662 32.500 0.016 0.000 0.890 92 K HN 0.387 nan 8.250 nan 0.000 0.501 93 N N 3.683 122.383 118.700 -0.001 0.000 2.342 93 N HA 0.151 4.891 4.740 0.000 0.000 0.293 93 N C -0.196 175.301 175.510 -0.022 0.000 1.026 93 N CA -1.004 52.038 53.050 -0.013 0.000 0.857 93 N CB 1.107 39.591 38.487 -0.005 0.000 1.256 93 N HN 0.694 nan 8.380 nan 0.000 0.484 94 c N 2.409 120.990 118.600 -0.032 0.000 2.492 94 c HA 0.384 4.954 4.570 0.000 0.000 0.279 94 c C 1.325 175.400 174.090 -0.025 0.000 1.335 94 c CA 0.787 57.094 56.329 -0.037 0.000 1.734 94 c CB -1.049 41.429 42.510 -0.052 0.000 2.027 94 c HN 0.911 nan 8.230 nan 0.000 0.496 95 G N -0.720 108.067 108.800 -0.021 0.000 2.352 95 G HA2 0.107 4.067 3.960 0.000 0.000 0.283 95 G HA3 0.107 4.067 3.960 0.000 0.000 0.283 95 G C -0.460 174.433 174.900 -0.011 0.000 1.308 95 G CA -0.261 44.831 45.100 -0.014 0.000 0.892 95 G HN 0.183 nan 8.290 nan 0.000 0.504 96 E N -0.412 119.784 120.200 -0.008 0.000 2.452 96 E HA 0.073 4.423 4.350 0.000 0.000 0.197 96 E C 2.193 178.790 176.600 -0.004 0.000 1.022 96 E CA 0.847 57.245 56.400 -0.005 0.000 0.890 96 E CB 0.299 29.997 29.700 -0.003 0.000 0.918 96 E HN 0.360 nan 8.360 nan 0.000 0.496 97 S N -0.006 115.690 115.700 -0.007 0.000 2.478 97 S HA 0.120 4.590 4.470 0.000 0.000 0.222 97 S C 0.936 175.533 174.600 -0.005 0.000 1.008 97 S CA 0.188 58.384 58.200 -0.007 0.000 0.928 97 S CB 0.666 63.861 63.200 -0.010 0.000 0.781 97 S HN 0.203 nan 8.310 nan 0.000 0.518 98 G N 0.791 109.586 108.800 -0.008 0.000 2.949 98 G HA2 0.647 4.607 3.960 0.000 0.000 0.285 98 G HA3 0.647 4.607 3.960 0.000 0.000 0.285 98 G C -1.609 173.279 174.900 -0.020 0.000 1.395 98 G CA -0.967 44.127 45.100 -0.010 0.000 0.901 98 G HN 0.300 nan 8.290 nan 0.000 0.519 99 E N -1.809 118.365 120.200 -0.043 0.000 2.410 99 E HA 0.477 4.827 4.350 0.000 0.000 0.269 99 E C -1.238 175.281 176.600 -0.136 0.000 0.937 99 E CA -0.842 55.518 56.400 -0.068 0.000 0.793 99 E CB 1.867 31.544 29.700 -0.039 0.000 1.314 99 E HN 0.466 nan 8.360 nan 0.000 0.447 100 c N 1.648 120.167 118.600 -0.135 0.000 2.593 100 c HA 0.619 5.189 4.570 0.000 0.000 0.409 100 c C -0.140 173.809 174.090 -0.234 0.000 1.304 100 c CA -0.178 56.054 56.329 -0.162 0.000 2.007 100 c CB -1.727 40.703 42.510 -0.132 0.000 2.614 100 c HN 0.579 nan 8.230 nan 0.000 0.585 101 I N 4.508 124.928 120.570 -0.251 0.000 3.006 101 I HA 0.683 4.853 4.170 0.000 0.000 0.306 101 I C -0.272 175.715 176.117 -0.216 0.000 1.250 101 I CA -0.905 60.229 61.300 -0.276 0.000 0.996 101 I CB 1.253 38.982 38.000 -0.452 0.000 1.261 101 I HN 0.370 nan 8.210 nan 0.000 0.442 102 V N 1.321 121.112 119.914 -0.205 0.000 3.489 102 V HA 0.618 4.738 4.120 0.000 0.000 0.297 102 V C 0.052 175.990 176.094 -0.261 0.000 1.071 102 V CA -0.222 61.928 62.300 -0.250 0.000 1.074 102 V CB 0.935 32.587 31.823 -0.285 0.000 1.188 102 V HN 0.933 nan 8.190 nan 0.000 0.458 103 E N -1.806 118.153 120.200 -0.401 0.000 2.409 103 E HA 0.465 4.815 4.350 0.000 0.000 0.280 103 E C -1.922 174.341 176.600 -0.562 0.000 1.079 103 E CA -0.526 55.673 56.400 -0.335 0.000 0.840 103 E CB 1.861 31.452 29.700 -0.183 0.000 1.309 103 E HN 0.580 nan 8.360 nan 0.000 0.447 104 Y N 0.315 120.601 120.300 -0.025 0.000 2.712 104 Y HA 0.281 4.831 4.550 0.000 0.000 0.250 104 Y C -0.671 175.220 175.900 -0.016 0.000 1.101 104 Y CA -0.560 57.529 58.100 -0.019 0.000 1.118 104 Y CB 0.251 38.703 38.460 -0.014 0.000 1.203 104 Y HN 0.289 nan 8.280 nan 0.000 0.587 105 L N -2.495 118.768 121.223 0.066 0.000 2.439 105 L HA 0.588 4.928 4.340 0.000 0.000 0.261 105 L C 1.265 178.158 176.870 0.038 0.000 1.153 105 L CA -0.439 54.427 54.840 0.043 0.000 0.808 105 L CB 0.556 42.621 42.059 0.011 0.000 1.126 105 L HN 0.065 nan 8.230 nan 0.000 0.460 106 S N -0.102 115.617 115.700 0.030 0.000 3.641 106 S HA -0.237 4.233 4.470 0.000 0.000 0.346 106 S C 0.921 175.544 174.600 0.039 0.000 1.074 106 S CA 1.306 59.520 58.200 0.024 0.000 1.026 106 S CB -1.382 61.825 63.200 0.012 0.000 0.908 106 S HN 1.047 nan 8.310 nan 0.000 0.479 107 E N -2.692 117.541 120.200 0.055 0.000 3.649 107 E HA -0.274 4.076 4.350 0.000 0.000 0.305 107 E C 0.120 176.788 176.600 0.113 0.000 0.760 107 E CA 1.717 58.157 56.400 0.067 0.000 1.038 107 E CB -0.560 29.162 29.700 0.036 0.000 1.531 107 E HN 0.708 nan 8.360 nan 0.000 0.459 108 I N 0.036 120.672 120.570 0.110 0.000 3.067 108 I HA 0.162 4.332 4.170 0.000 0.000 0.312 108 I C -0.376 175.782 176.117 0.069 0.000 1.073 108 I CA -0.752 60.617 61.300 0.115 0.000 1.016 108 I CB 1.469 39.499 38.000 0.049 0.000 1.227 108 I HN -0.100 nan 8.210 nan 0.000 0.456 109 Q N 2.372 122.185 119.800 0.021 0.000 2.286 109 Q HA 0.292 4.632 4.340 0.000 0.000 0.290 109 Q C -1.101 174.821 176.000 -0.130 0.000 1.049 109 Q CA 0.424 56.140 55.803 -0.146 0.000 0.923 109 Q CB 0.597 29.281 28.738 -0.090 0.000 1.183 109 Q HN 0.686 nan 8.270 nan 0.000 0.383 110 S N 0.211 115.797 115.700 -0.191 0.000 2.556 110 S HA 0.614 5.084 4.470 0.000 0.000 0.271 110 S C -1.069 173.443 174.600 -0.148 0.000 1.135 110 S CA -1.052 57.070 58.200 -0.130 0.000 0.858 110 S CB 1.820 64.959 63.200 -0.102 0.000 1.114 110 S HN 0.631 nan 8.310 nan 0.000 0.468 111 A N 1.589 124.344 122.820 -0.107 0.000 2.527 111 A HA 0.688 5.008 4.320 0.000 0.000 0.313 111 A C 0.719 178.242 177.584 -0.103 0.000 1.410 111 A CA -0.129 51.842 52.037 -0.109 0.000 1.060 111 A CB -0.829 18.126 19.000 -0.075 0.000 1.137 111 A HN 1.056 nan 8.150 nan 0.000 0.542 112 G N 0.007 108.731 108.800 -0.127 0.000 2.531 112 G HA2 0.498 4.458 3.960 0.000 0.000 0.281 112 G HA3 0.498 4.458 3.960 0.000 0.000 0.281 112 G C -0.498 174.327 174.900 -0.124 0.000 1.382 112 G CA -0.389 44.642 45.100 -0.115 0.000 1.045 112 G HN 0.777 nan 8.290 nan 0.000 0.533 113 c N -1.815 116.715 118.600 -0.118 0.000 3.090 113 c HA 0.812 5.382 4.570 0.000 0.000 0.305 113 c C -0.038 173.976 174.090 -0.126 0.000 1.292 113 c CA -0.507 55.750 56.329 -0.120 0.000 1.482 113 c CB 1.593 44.057 42.510 -0.077 0.000 1.897 113 c HN 0.687 nan 8.230 nan 0.000 0.469 114 S N 0.223 115.841 115.700 -0.136 0.000 2.541 114 S HA 0.858 5.328 4.470 0.000 0.000 0.280 114 S C -0.730 173.859 174.600 -0.020 0.000 1.112 114 S CA -0.275 57.880 58.200 -0.075 0.000 0.925 114 S CB 0.897 63.996 63.200 -0.168 0.000 1.067 114 S HN 0.888 nan 8.310 nan 0.000 0.479 115 c N 1.731 120.340 118.600 0.015 0.000 3.119 115 c HA 0.963 5.533 4.570 0.000 0.000 0.359 115 c C 0.573 174.668 174.090 0.008 0.000 1.486 115 c CA -0.871 55.462 56.329 0.006 0.000 1.556 115 c CB 0.827 43.333 42.510 -0.007 0.000 2.063 115 c HN 0.965 nan 8.230 nan 0.000 0.454 116 A N 0.696 123.507 122.820 -0.016 0.000 2.302 116 A HA 0.640 4.961 4.320 0.000 0.000 0.285 116 A C -0.132 177.403 177.584 -0.082 0.000 1.105 116 A CA -0.186 51.821 52.037 -0.050 0.000 0.816 116 A CB -0.040 18.934 19.000 -0.044 0.000 1.067 116 A HN 0.680 nan 8.150 nan 0.000 0.489 117 I N 1.325 121.793 120.570 -0.170 0.000 2.919 117 I HA 0.185 4.355 4.170 0.000 0.000 0.299 117 I C 1.552 177.608 176.117 -0.103 0.000 1.221 117 I CA 1.987 63.147 61.300 -0.234 0.000 1.424 117 I CB -1.068 36.629 38.000 -0.506 0.000 1.358 117 I HN 1.172 nan 8.210 nan 0.000 0.551 118 G N 5.679 114.454 108.800 -0.042 0.000 2.213 118 G HA2 -0.236 3.724 3.960 0.000 0.000 0.236 118 G HA3 -0.236 3.724 3.960 0.000 0.000 0.236 118 G C 0.410 175.308 174.900 -0.004 0.000 0.991 118 G CA -0.340 44.757 45.100 -0.006 0.000 0.629 118 G HN 0.536 nan 8.290 nan 0.000 0.517 119 K N 0.743 121.135 120.400 -0.013 0.000 2.450 119 K HA 0.641 4.961 4.320 0.000 0.000 0.257 119 K C -0.296 176.301 176.600 -0.004 0.000 0.953 119 K CA -0.590 55.692 56.287 -0.008 0.000 0.844 119 K CB 2.770 35.261 32.500 -0.014 0.000 1.103 119 K HN 0.068 nan 8.250 nan 0.000 0.429 120 V N 3.512 123.426 119.914 0.001 0.000 3.093 120 V HA 0.410 4.530 4.120 0.000 0.000 0.320 120 V C -2.200 173.891 176.094 -0.004 0.000 1.093 120 V CA -2.378 59.923 62.300 0.003 0.000 1.016 120 V CB 1.627 33.456 31.823 0.009 0.000 1.096 120 V HN 0.648 nan 8.190 nan 0.000 0.452 121 P HA 0.084 nan 4.420 nan 0.000 0.268 121 P C -0.947 176.346 177.300 -0.012 0.000 1.205 121 P CA -0.055 63.036 63.100 -0.015 0.000 0.771 121 P CB 0.269 31.956 31.700 -0.020 0.000 0.858 122 N N 3.604 122.296 118.700 -0.013 0.000 2.546 122 N HA 0.194 4.934 4.740 0.000 0.000 0.238 122 N C -1.806 173.696 175.510 -0.013 0.000 0.984 122 N CA -2.591 50.453 53.050 -0.011 0.000 0.935 122 N CB 0.729 39.210 38.487 -0.010 0.000 1.122 122 N HN 0.094 nan 8.380 nan 0.000 0.510 123 P HA -0.143 nan 4.420 nan 0.000 0.215 123 P C 0.379 177.672 177.300 -0.012 0.000 1.153 123 P CA 1.320 64.412 63.100 -0.013 0.000 0.853 123 P CB 0.136 31.830 31.700 -0.010 0.000 0.788 124 E N -0.710 119.484 120.200 -0.010 0.000 2.403 124 E HA 0.003 4.353 4.350 0.000 0.000 0.187 124 E C 0.188 176.782 176.600 -0.010 0.000 1.073 124 E CA 0.179 56.573 56.400 -0.010 0.000 0.888 124 E CB -0.554 29.142 29.700 -0.007 0.000 1.035 124 E HN 0.113 nan 8.360 nan 0.000 0.471 125 D N 0.709 121.101 120.400 -0.012 0.000 2.540 125 D HA 0.077 4.717 4.640 0.000 0.000 0.229 125 D C -0.585 175.706 176.300 -0.015 0.000 1.250 125 D CA -0.073 53.919 54.000 -0.012 0.000 0.817 125 D CB 0.349 41.142 40.800 -0.012 0.000 1.060 125 D HN 0.228 nan 8.370 nan 0.000 0.508 126 E N -0.156 120.034 120.200 -0.016 0.000 3.435 126 E HA -0.237 4.114 4.350 0.000 0.000 0.312 126 E C 0.142 176.728 176.600 -0.024 0.000 0.869 126 E CA 0.507 56.895 56.400 -0.019 0.000 1.112 126 E CB -0.950 28.739 29.700 -0.018 0.000 1.561 126 E HN 0.300 nan 8.360 nan 0.000 0.417 127 K N -1.770 118.616 120.400 -0.023 0.000 3.533 127 K HA -0.189 4.131 4.320 0.000 0.000 0.289 127 K C 0.661 177.243 176.600 -0.029 0.000 1.317 127 K CA 1.434 57.704 56.287 -0.028 0.000 0.967 127 K CB -0.865 31.613 32.500 -0.037 0.000 1.323 127 K HN 0.185 nan 8.250 nan 0.000 0.477 128 K N 0.417 120.802 120.400 -0.024 0.000 2.410 128 K HA 0.111 4.431 4.320 0.000 0.000 0.259 128 K C -0.143 176.445 176.600 -0.020 0.000 1.099 128 K CA 0.763 57.036 56.287 -0.023 0.000 0.844 128 K CB 0.308 32.797 32.500 -0.018 0.000 1.096 128 K HN 0.258 nan 8.250 nan 0.000 0.504 129 c N 0.746 119.336 118.600 -0.017 0.000 2.386 129 c HA 0.343 4.913 4.570 0.000 0.000 0.318 129 c C 0.702 174.786 174.090 -0.010 0.000 1.128 129 c CA -0.792 55.529 56.329 -0.014 0.000 1.438 129 c CB 0.456 42.957 42.510 -0.014 0.000 1.987 129 c HN 0.806 nan 8.230 nan 0.000 0.426 130 T N -0.178 114.371 114.554 -0.009 0.000 3.358 130 T HA 0.096 4.446 4.350 0.000 0.000 0.263 130 T C 0.454 175.152 174.700 -0.005 0.000 0.998 130 T CA -0.031 62.065 62.100 -0.006 0.000 1.130 130 T CB 0.027 68.892 68.868 -0.006 0.000 1.165 130 T HN 0.489 nan 8.240 nan 0.000 0.426 131 K N 4.199 124.596 120.400 -0.004 0.000 2.395 131 K HA 0.172 4.492 4.320 0.000 0.000 0.283 131 K C -0.230 176.370 176.600 -0.001 0.000 1.068 131 K CA 0.134 56.420 56.287 -0.002 0.000 1.039 131 K CB 0.230 32.729 32.500 -0.002 0.000 0.924 131 K HN 0.392 nan 8.250 nan 0.000 0.468 132 T N 0.418 114.972 114.554 0.001 0.000 2.729 132 T HA 0.548 4.898 4.350 0.000 0.000 0.296 132 T C 0.433 175.137 174.700 0.006 0.000 0.928 132 T CA -0.889 61.212 62.100 0.002 0.000 1.045 132 T CB 1.456 70.325 68.868 0.001 0.000 0.902 132 T HN 0.629 nan 8.240 nan 0.000 0.500 133 G N 1.944 110.749 108.800 0.009 0.000 2.608 133 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 133 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 133 G C -1.527 173.388 174.900 0.024 0.000 1.425 133 G CA -0.950 44.159 45.100 0.016 0.000 0.787 133 G HN 0.560 nan 8.290 nan 0.000 0.484 134 E N 0.949 121.170 120.200 0.034 0.000 2.227 134 E HA 0.417 4.767 4.350 0.000 0.000 0.282 134 E C -0.272 176.370 176.600 0.070 0.000 1.015 134 E CA -0.284 56.148 56.400 0.054 0.000 0.823 134 E CB 1.646 31.380 29.700 0.055 0.000 1.081 134 E HN 0.587 nan 8.360 nan 0.000 0.396 135 T N -0.994 113.624 114.554 0.107 0.000 2.791 135 T HA 0.610 4.960 4.350 0.000 0.000 0.288 135 T C 0.002 174.846 174.700 0.241 0.000 0.999 135 T CA -0.958 61.228 62.100 0.144 0.000 0.952 135 T CB 1.262 70.207 68.868 0.129 0.000 0.938 135 T HN 0.401 nan 8.240 nan 0.000 0.444 136 A N 2.672 125.585 122.820 0.155 0.000 2.440 136 A HA 0.473 4.793 4.320 0.000 0.000 0.251 136 A C 0.919 178.520 177.584 0.029 0.000 1.089 136 A CA -0.767 51.325 52.037 0.092 0.000 0.779 136 A CB -0.298 18.727 19.000 0.042 0.000 1.022 136 A HN 1.230 nan 8.150 nan 0.000 0.492 137 c N 2.892 121.335 118.600 -0.261 0.000 2.555 137 c HA 0.455 5.025 4.570 0.000 0.000 0.385 137 c C 0.778 174.751 174.090 -0.195 0.000 1.296 137 c CA -0.323 55.696 56.329 -0.517 0.000 1.757 137 c CB -1.209 40.678 42.510 -1.038 0.000 2.445 137 c HN 0.843 nan 8.230 nan 0.000 0.571 138 Q N 4.284 124.051 119.800 -0.054 0.000 2.157 138 Q HA 0.276 4.616 4.340 0.000 0.000 0.229 138 Q C -0.039 175.922 176.000 -0.065 0.000 0.827 138 Q CA -0.215 55.580 55.803 -0.013 0.000 1.055 138 Q CB 0.222 29.012 28.738 0.086 0.000 1.157 138 Q HN 0.841 nan 8.270 nan 0.000 0.482 139 L N 2.402 123.549 121.223 -0.126 0.000 2.638 139 L HA 0.046 4.386 4.340 0.000 0.000 0.273 139 L C -0.199 176.586 176.870 -0.141 0.000 1.147 139 L CA 0.136 54.873 54.840 -0.172 0.000 0.941 139 L CB 0.324 42.303 42.059 -0.133 0.000 1.251 139 L HN 0.074 nan 8.230 nan 0.000 0.479 140 K N 4.399 124.708 120.400 -0.151 0.000 2.351 140 K HA 0.125 4.445 4.320 0.000 0.000 0.287 140 K C -0.624 175.917 176.600 -0.098 0.000 1.068 140 K CA -0.176 56.045 56.287 -0.109 0.000 0.998 140 K CB 0.242 32.681 32.500 -0.102 0.000 0.968 140 K HN 0.575 nan 8.250 nan 0.000 0.464 141 c N 2.581 121.131 118.600 -0.084 0.000 2.719 141 c HA 0.274 4.844 4.570 0.000 0.000 0.327 141 c C 0.050 174.093 174.090 -0.078 0.000 1.238 141 c CA -1.103 55.180 56.329 -0.077 0.000 1.727 141 c CB 1.464 43.932 42.510 -0.070 0.000 2.256 141 c HN 0.753 nan 8.230 nan 0.000 0.489 142 N N 1.323 119.969 118.700 -0.091 0.000 2.434 142 N HA 0.006 4.746 4.740 0.000 0.000 0.268 142 N C 1.385 176.843 175.510 -0.087 0.000 1.256 142 N CA 0.537 53.526 53.050 -0.101 0.000 0.914 142 N CB 1.238 39.637 38.487 -0.147 0.000 1.088 142 N HN 0.875 nan 8.380 nan 0.000 0.478 143 T N 0.395 114.909 114.554 -0.066 0.000 2.685 143 T HA -0.248 4.102 4.350 0.000 0.000 0.268 143 T C 1.058 175.731 174.700 -0.044 0.000 1.034 143 T CA 1.722 63.793 62.100 -0.049 0.000 1.149 143 T CB -0.079 68.767 68.868 -0.036 0.000 0.860 143 T HN 0.628 nan 8.240 nan 0.000 0.449 144 D N 1.877 122.244 120.400 -0.054 0.000 2.197 144 D HA -0.037 4.604 4.640 0.000 0.000 0.212 144 D C 1.722 177.986 176.300 -0.060 0.000 0.963 144 D CA 1.337 55.318 54.000 -0.033 0.000 0.864 144 D CB -0.439 40.358 40.800 -0.005 0.000 1.009 144 D HN 0.664 nan 8.370 nan 0.000 0.479 145 N N 0.381 118.968 118.700 -0.189 0.000 2.638 145 N HA 0.001 4.741 4.740 0.000 0.000 0.220 145 N C 0.270 175.636 175.510 -0.239 0.000 1.031 145 N CA -0.161 52.676 53.050 -0.356 0.000 1.062 145 N CB -0.446 37.396 38.487 -1.075 0.000 1.406 145 N HN -0.054 nan 8.380 nan 0.000 0.495 146 E N 0.435 120.496 120.200 -0.231 0.000 2.324 146 E HA 0.286 4.636 4.350 0.000 0.000 0.271 146 E C -1.432 175.127 176.600 -0.068 0.000 1.028 146 E CA -0.212 56.112 56.400 -0.126 0.000 0.890 146 E CB 1.245 30.871 29.700 -0.124 0.000 1.004 146 E HN 0.137 nan 8.360 nan 0.000 0.431 147 V N 4.968 124.866 119.914 -0.026 0.000 2.709 147 V HA 0.198 4.318 4.120 0.000 0.000 0.308 147 V C -0.665 175.430 176.094 0.001 0.000 1.062 147 V CA -0.966 61.324 62.300 -0.016 0.000 0.901 147 V CB 1.668 33.488 31.823 -0.005 0.000 1.003 147 V HN 0.909 nan 8.190 nan 0.000 0.425 148 c N 8.272 126.860 118.600 -0.021 0.000 2.601 148 c HA 0.310 4.880 4.570 0.000 0.000 0.405 148 c C 0.283 174.398 174.090 0.041 0.000 1.441 148 c CA 0.049 56.367 56.329 -0.019 0.000 1.555 148 c CB -1.693 40.742 42.510 -0.125 0.000 2.450 148 c HN 0.819 nan 8.230 nan 0.000 0.614 149 K N 4.077 124.543 120.400 0.110 0.000 2.435 149 K HA 0.235 4.555 4.320 0.000 0.000 0.251 149 K C -0.111 176.603 176.600 0.190 0.000 0.954 149 K CA -0.432 55.931 56.287 0.128 0.000 0.820 149 K CB 1.537 34.083 32.500 0.078 0.000 1.292 149 K HN 0.674 nan 8.250 nan 0.000 0.436 150 N N 0.400 119.189 118.700 0.149 0.000 2.273 150 N HA 0.085 4.825 4.740 0.000 0.000 0.231 150 N C -0.608 174.916 175.510 0.024 0.000 1.134 150 N CA -0.130 52.975 53.050 0.093 0.000 0.856 150 N CB 0.637 39.179 38.487 0.093 0.000 1.068 150 N HN 0.151 nan 8.380 nan 0.000 0.510 151 V N 1.468 121.400 119.914 0.030 0.000 2.555 151 V HA 0.070 4.190 4.120 0.000 0.000 0.286 151 V C 0.547 176.639 176.094 -0.004 0.000 1.044 151 V CA -0.041 62.266 62.300 0.010 0.000 1.026 151 V CB 0.856 32.686 31.823 0.012 0.000 0.981 151 V HN 0.449 nan 8.190 nan 0.000 0.480 152 E N 2.765 122.958 120.200 -0.011 0.000 2.442 152 E HA -0.187 4.163 4.350 0.000 0.000 0.256 152 E C 0.997 177.581 176.600 -0.028 0.000 1.095 152 E CA 0.316 56.706 56.400 -0.015 0.000 0.747 152 E CB -1.414 28.279 29.700 -0.011 0.000 1.310 152 E HN 1.511 nan 8.360 nan 0.000 0.396 153 G N -0.316 108.458 108.800 -0.043 0.000 2.421 153 G HA2 -0.198 3.763 3.960 0.000 0.000 0.300 153 G HA3 -0.198 3.763 3.960 0.000 0.000 0.300 153 G C -0.016 174.817 174.900 -0.111 0.000 0.974 153 G CA 0.730 45.785 45.100 -0.075 0.000 1.062 153 G HN 0.603 nan 8.290 nan 0.000 0.514 154 V N -0.683 119.155 119.914 -0.127 0.000 3.204 154 V HA 0.696 4.816 4.120 0.000 0.000 0.298 154 V C -1.233 174.800 176.094 -0.101 0.000 1.328 154 V CA -1.521 60.696 62.300 -0.139 0.000 1.035 154 V CB 1.773 33.575 31.823 -0.036 0.000 1.095 154 V HN 0.287 nan 8.190 nan 0.000 0.442 155 Y N 3.825 124.148 120.300 0.037 0.000 2.352 155 Y HA 0.826 5.376 4.550 0.000 0.000 0.326 155 Y C 0.353 176.264 175.900 0.018 0.000 1.166 155 Y CA -0.550 57.569 58.100 0.031 0.000 1.182 155 Y CB 1.455 39.944 38.460 0.047 0.000 1.216 155 Y HN 0.640 nan 8.280 nan 0.000 0.474 156 K N 0.610 121.130 120.400 0.200 0.000 2.735 156 K HA 0.407 4.727 4.320 0.000 0.000 0.295 156 K C -1.967 174.673 176.600 0.068 0.000 1.052 156 K CA -0.612 55.733 56.287 0.097 0.000 0.853 156 K CB 1.157 33.698 32.500 0.069 0.000 1.535 156 K HN 0.688 nan 8.250 nan 0.000 0.383 157 c N 2.118 120.753 118.600 0.058 0.000 2.415 157 c HA 0.475 5.045 4.570 0.000 0.000 0.369 157 c C 0.002 174.155 174.090 0.106 0.000 1.279 157 c CA 0.003 56.367 56.329 0.059 0.000 1.886 157 c CB 0.595 43.136 42.510 0.052 0.000 2.468 157 c HN 0.668 nan 8.230 nan 0.000 0.553 158 Q N 1.128 120.976 119.800 0.081 0.000 2.633 158 Q HA 0.618 4.958 4.340 0.000 0.000 0.292 158 Q C -0.631 175.426 176.000 0.095 0.000 1.089 158 Q CA -0.206 55.656 55.803 0.099 0.000 0.811 158 Q CB 1.451 30.227 28.738 0.063 0.000 1.472 158 Q HN 0.818 nan 8.270 nan 0.000 0.464 159 c N 0.300 118.970 118.600 0.116 0.000 2.345 159 c HA 0.745 5.315 4.570 0.000 0.000 0.370 159 c C 0.158 174.316 174.090 0.113 0.000 1.209 159 c CA -0.291 56.109 56.329 0.117 0.000 2.133 159 c CB 0.878 43.500 42.510 0.186 0.000 2.293 159 c HN 0.858 nan 8.230 nan 0.000 0.544 160 M N 0.576 120.280 119.600 0.172 0.000 2.828 160 M HA 0.339 4.819 4.480 0.000 0.000 0.284 160 M C -0.615 175.816 176.300 0.218 0.000 1.166 160 M CA -0.455 54.957 55.300 0.186 0.000 0.770 160 M CB 0.998 33.718 32.600 0.199 0.000 1.741 160 M HN 0.775 nan 8.290 nan 0.000 0.443 161 E N 0.931 121.233 120.200 0.170 0.000 2.417 161 E HA 0.106 4.456 4.350 0.000 0.000 0.261 161 E C 0.579 177.178 176.600 -0.001 0.000 1.000 161 E CA 0.900 57.348 56.400 0.079 0.000 0.919 161 E CB -0.034 29.693 29.700 0.044 0.000 0.955 161 E HN 0.821 nan 8.360 nan 0.000 0.455 162 G N 3.258 112.036 108.800 -0.036 0.000 2.238 162 G HA2 -0.337 3.623 3.960 0.000 0.000 0.270 162 G HA3 -0.337 3.623 3.960 0.000 0.000 0.270 162 G C -0.135 174.682 174.900 -0.139 0.000 0.977 162 G CA 0.570 45.595 45.100 -0.125 0.000 0.639 162 G HN 0.518 nan 8.290 nan 0.000 0.544 163 F N 2.474 122.434 119.950 0.017 0.000 2.411 163 F HA 0.566 5.093 4.527 0.000 0.000 0.355 163 F C 1.024 176.849 175.800 0.042 0.000 1.117 163 F CA -0.126 57.886 58.000 0.020 0.000 1.139 163 F CB 1.473 40.483 39.000 0.016 0.000 1.120 163 F HN 0.009 nan 8.300 nan 0.000 0.493 164 T N 3.723 118.463 114.554 0.310 0.000 2.949 164 T HA 0.384 4.734 4.350 0.000 0.000 0.287 164 T C -0.481 174.364 174.700 0.242 0.000 1.034 164 T CA -0.584 61.653 62.100 0.228 0.000 1.018 164 T CB 1.287 70.248 68.868 0.154 0.000 1.135 164 T HN 0.214 nan 8.240 nan 0.000 0.532 165 F N 1.564 121.552 119.950 0.062 0.000 2.440 165 F HA 0.217 4.744 4.527 0.000 0.000 0.323 165 F C 0.992 176.810 175.800 0.031 0.000 1.192 165 F CA -0.279 57.738 58.000 0.028 0.000 1.252 165 F CB 0.538 39.545 39.000 0.012 0.000 1.214 165 F HN 0.437 nan 8.300 nan 0.000 0.578 166 D N 3.623 123.787 120.400 -0.393 0.000 2.638 166 D HA 0.082 4.722 4.640 0.000 0.000 0.245 166 D C 0.885 177.184 176.300 -0.002 0.000 1.176 166 D CA -0.086 53.798 54.000 -0.194 0.000 0.996 166 D CB 0.247 40.870 40.800 -0.294 0.000 1.012 166 D HN 0.350 nan 8.370 nan 0.000 0.515 167 K N 1.045 121.580 120.400 0.225 0.000 1.975 167 K HA -0.284 4.036 4.320 0.000 0.000 0.233 167 K C 1.536 178.238 176.600 0.171 0.000 0.991 167 K CA 1.545 57.991 56.287 0.264 0.000 1.022 167 K CB -0.540 32.045 32.500 0.141 0.000 0.723 167 K HN 0.301 nan 8.250 nan 0.000 0.473 168 E N 1.225 121.476 120.200 0.084 0.000 2.110 168 E HA -0.081 4.270 4.350 0.000 0.000 0.193 168 E C 1.130 177.750 176.600 0.033 0.000 0.988 168 E CA 1.562 57.992 56.400 0.050 0.000 0.804 168 E CB 0.085 29.801 29.700 0.027 0.000 0.745 168 E HN 0.247 nan 8.360 nan 0.000 0.458 169 K N -1.216 119.186 120.400 0.004 0.000 2.779 169 K HA 0.269 4.589 4.320 0.000 0.000 0.272 169 K C 1.045 177.589 176.600 -0.093 0.000 0.983 169 K CA 0.444 56.707 56.287 -0.040 0.000 1.543 169 K CB 0.124 32.589 32.500 -0.059 0.000 2.262 169 K HN -0.036 nan 8.250 nan 0.000 0.837 170 N N -1.567 117.007 118.700 -0.210 0.000 1.952 170 N HA 0.079 4.819 4.740 0.000 0.000 0.231 170 N C -1.585 173.578 175.510 -0.577 0.000 1.378 170 N CA 0.030 52.839 53.050 -0.401 0.000 0.828 170 N CB 1.014 39.380 38.487 -0.202 0.000 1.097 170 N HN 0.054 nan 8.380 nan 0.000 0.476 171 V N 2.110 121.800 119.914 -0.372 0.000 2.455 171 V HA 0.210 4.330 4.120 0.000 0.000 0.273 171 V C 0.552 176.443 176.094 -0.338 0.000 1.045 171 V CA -0.793 61.309 62.300 -0.329 0.000 0.976 171 V CB 0.392 32.099 31.823 -0.192 0.000 0.993 171 V HN 0.237 nan 8.190 nan 0.000 0.475 172 c N 7.186 125.536 118.600 -0.417 0.000 2.523 172 c HA 0.178 4.748 4.570 0.000 0.000 0.406 172 c C 0.571 174.701 174.090 0.067 0.000 1.449 172 c CA 0.122 56.282 56.329 -0.283 0.000 1.588 172 c CB -1.637 40.571 42.510 -0.503 0.000 2.514 172 c HN 0.691 nan 8.230 nan 0.000 0.606 173 L N 0.000 121.402 121.223 0.299 0.000 2.949 173 L HA 0.000 4.340 4.340 0.000 0.000 0.249 173 L CA 0.000 55.054 54.840 0.357 0.000 0.813 173 L CB 0.000 42.140 42.059 0.135 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502