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_A 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 0.000 177.641 177.584 0.095 0.000 1.274 1 A CA 0.000 52.101 52.037 0.106 0.000 0.836 1 A CB 0.000 19.069 19.000 0.114 0.000 0.831 2 V N 0.734 120.707 119.914 0.098 0.000 2.588 2 V HA 0.791 4.911 4.120 0.000 0.000 0.304 2 V C 0.343 176.420 176.094 -0.028 0.000 1.042 2 V CA 0.165 62.521 62.300 0.092 0.000 0.877 2 V CB 0.969 32.908 31.823 0.193 0.000 0.996 2 V HN 1.614 nan 8.190 nan 0.000 0.425 3 T N 0.203 114.673 114.554 -0.139 0.000 2.762 3 T HA 0.451 4.801 4.350 0.000 0.000 0.272 3 T C 0.859 175.224 174.700 -0.558 0.000 0.982 3 T CA -0.030 61.812 62.100 -0.431 0.000 1.013 3 T CB 1.690 70.403 68.868 -0.258 0.000 1.309 3 T HN 0.257 nan 8.240 nan 0.000 0.572 4 V N 0.547 120.067 119.914 -0.658 0.000 2.913 4 V HA -0.003 4.117 4.120 0.000 0.000 0.260 4 V C 1.116 177.178 176.094 -0.054 0.000 1.098 4 V CA 2.134 64.253 62.300 -0.301 0.000 1.121 4 V CB -0.995 30.724 31.823 -0.174 0.000 0.714 4 V HN 0.892 nan 8.190 nan 0.000 0.487 5 D N -1.080 119.275 120.400 -0.075 0.000 2.369 5 D HA 0.090 4.730 4.640 0.000 0.000 0.211 5 D C 0.757 177.063 176.300 0.009 0.000 1.077 5 D CA 0.147 54.136 54.000 -0.018 0.000 0.842 5 D CB 0.130 40.914 40.800 -0.026 0.000 0.947 5 D HN 0.407 nan 8.370 nan 0.000 0.509 6 T N 0.724 115.289 114.554 0.019 0.000 2.937 6 T HA 0.154 4.504 4.350 0.000 0.000 0.316 6 T C 0.441 175.175 174.700 0.058 0.000 1.079 6 T CA 0.096 62.224 62.100 0.047 0.000 1.131 6 T CB 0.909 69.823 68.868 0.076 0.000 1.000 6 T HN -0.042 nan 8.240 nan 0.000 0.549 7 I N 1.553 122.155 120.570 0.053 0.000 2.354 7 I HA 0.243 4.413 4.170 0.000 0.000 0.286 7 I C -0.163 175.986 176.117 0.053 0.000 1.007 7 I CA -0.526 60.804 61.300 0.051 0.000 1.167 7 I CB 0.906 38.928 38.000 0.037 0.000 1.320 7 I HN 0.664 nan 8.210 nan 0.000 0.458 8 c N 6.154 124.789 118.600 0.057 0.000 2.289 8 c HA 0.173 4.743 4.570 0.000 0.000 0.340 8 c C 0.949 175.049 174.090 0.017 0.000 1.152 8 c CA -0.860 55.496 56.329 0.045 0.000 1.650 8 c CB -0.946 41.595 42.510 0.053 0.000 2.203 8 c HN 0.609 nan 8.230 nan 0.000 0.511 9 K N 2.903 123.306 120.400 0.005 0.000 2.447 9 K HA -0.031 4.289 4.320 0.000 0.000 0.281 9 K C 0.630 177.205 176.600 -0.042 0.000 1.031 9 K CA 0.663 56.941 56.287 -0.015 0.000 1.019 9 K CB -0.034 32.458 32.500 -0.013 0.000 0.918 9 K HN 0.840 nan 8.250 nan 0.000 0.476 10 N N 1.076 119.749 118.700 -0.045 0.000 2.721 10 N HA -0.234 4.506 4.740 0.000 0.000 0.249 10 N C -0.250 175.216 175.510 -0.074 0.000 1.072 10 N CA 0.917 53.929 53.050 -0.064 0.000 0.710 10 N CB -0.497 37.944 38.487 -0.076 0.000 0.993 10 N HN 0.842 nan 8.380 nan 0.000 0.547 11 G N -0.941 107.833 108.800 -0.044 0.000 2.634 11 G HA2 0.647 4.607 3.960 0.000 0.000 0.309 11 G HA3 0.647 4.607 3.960 0.000 0.000 0.309 11 G C -1.889 173.028 174.900 0.029 0.000 1.299 11 G CA -0.705 44.377 45.100 -0.030 0.000 0.798 11 G HN 0.211 nan 8.290 nan 0.000 0.490 12 Q N -1.188 118.643 119.800 0.052 0.000 2.421 12 Q HA 0.677 5.017 4.340 0.000 0.000 0.280 12 Q C -1.399 174.650 176.000 0.081 0.000 1.085 12 Q CA -0.964 54.892 55.803 0.088 0.000 0.807 12 Q CB 2.925 31.738 28.738 0.125 0.000 1.405 12 Q HN 0.584 nan 8.270 nan 0.000 0.419 13 L N 2.042 123.319 121.223 0.090 0.000 2.288 13 L HA 0.464 4.804 4.340 0.000 0.000 0.283 13 L C -1.181 175.733 176.870 0.072 0.000 1.072 13 L CA -0.486 54.421 54.840 0.111 0.000 0.862 13 L CB 0.952 43.100 42.059 0.148 0.000 1.245 13 L HN 0.626 nan 8.230 nan 0.000 0.432 14 V N 4.841 124.773 119.914 0.031 0.000 2.863 14 V HA 0.384 4.504 4.120 0.000 0.000 0.307 14 V C -0.246 175.709 176.094 -0.231 0.000 1.061 14 V CA -0.404 61.861 62.300 -0.057 0.000 1.024 14 V CB 1.856 33.657 31.823 -0.036 0.000 1.049 14 V HN 0.849 nan 8.190 nan 0.000 0.471 15 Q N 4.460 124.053 119.800 -0.345 0.000 2.321 15 Q HA 0.528 4.868 4.340 0.000 0.000 0.270 15 Q C -1.269 174.461 176.000 -0.450 0.000 1.032 15 Q CA -0.492 54.885 55.803 -0.709 0.000 0.784 15 Q CB 1.815 29.997 28.738 -0.926 0.000 1.264 15 Q HN 0.783 nan 8.270 nan 0.000 0.448 16 M N 0.641 119.947 119.600 -0.490 0.000 2.849 16 M HA 0.237 4.717 4.480 0.000 0.000 0.299 16 M C 1.450 177.667 176.300 -0.138 0.000 1.223 16 M CA -0.351 54.782 55.300 -0.278 0.000 0.856 16 M CB 1.693 34.161 32.600 -0.220 0.000 1.680 16 M HN 0.809 nan 8.290 nan 0.000 0.506 17 S N -0.221 115.455 115.700 -0.040 0.000 2.465 17 S HA -0.121 4.349 4.470 0.000 0.000 0.241 17 S C 0.749 175.398 174.600 0.081 0.000 1.000 17 S CA 2.006 60.218 58.200 0.020 0.000 0.964 17 S CB -0.519 62.690 63.200 0.016 0.000 0.763 17 S HN 0.841 nan 8.310 nan 0.000 0.512 18 N N -0.119 118.668 118.700 0.146 0.000 2.036 18 N HA 0.170 4.910 4.740 0.000 0.000 0.228 18 N C -0.176 175.510 175.510 0.294 0.000 1.368 18 N CA 0.077 53.238 53.050 0.185 0.000 0.846 18 N CB 1.111 39.678 38.487 0.133 0.000 1.145 18 N HN 0.705 nan 8.380 nan 0.000 0.502 19 H N -1.861 117.297 119.070 0.147 0.000 2.883 19 H HA 0.365 4.921 4.556 0.000 0.000 0.277 19 H C -1.589 173.982 175.328 0.404 0.000 1.451 19 H CA -0.820 55.382 56.048 0.258 0.000 1.157 19 H CB 0.316 30.152 29.762 0.124 0.000 1.851 19 H HN -0.197 nan 8.280 nan 0.000 0.566 20 F N 0.130 119.989 119.950 -0.152 0.000 2.594 20 F HA 0.589 5.117 4.527 0.000 0.000 0.335 20 F C 0.517 176.256 175.800 -0.102 0.000 1.058 20 F CA -0.723 57.163 58.000 -0.190 0.000 0.981 20 F CB 2.355 41.339 39.000 -0.027 0.000 1.289 20 F HN 0.649 nan 8.300 nan 0.000 0.490 21 K N -1.023 119.450 120.400 0.122 0.000 2.152 21 K HA 0.722 5.042 4.320 0.000 0.000 0.257 21 K C -1.766 174.964 176.600 0.217 0.000 0.961 21 K CA -0.772 55.625 56.287 0.183 0.000 0.816 21 K CB 1.624 34.207 32.500 0.138 0.000 1.501 21 K HN 0.525 nan 8.250 nan 0.000 0.417 22 c N 1.925 120.700 118.600 0.291 0.000 3.482 22 c HA 0.276 4.846 4.570 0.000 0.000 0.208 22 c C -0.177 174.020 174.090 0.177 0.000 1.306 22 c CA -0.700 55.767 56.329 0.229 0.000 1.254 22 c CB -0.599 42.047 42.510 0.227 0.000 1.832 22 c HN 0.847 nan 8.230 nan 0.000 0.554 23 M N 0.731 120.416 119.600 0.141 0.000 2.802 23 M HA 0.238 4.718 4.480 0.000 0.000 0.335 23 M C 0.348 176.660 176.300 0.020 0.000 1.744 23 M CA 0.756 56.119 55.300 0.104 0.000 1.363 23 M CB -0.830 31.815 32.600 0.075 0.000 1.965 23 M HN 0.466 nan 8.290 nan 0.000 0.460 24 c N 3.204 121.765 118.600 -0.065 0.000 2.741 24 c HA 0.081 4.651 4.570 0.000 0.000 0.403 24 c C 1.063 175.116 174.090 -0.061 0.000 1.282 24 c CA -0.710 55.542 56.329 -0.128 0.000 2.053 24 c CB -0.648 41.717 42.510 -0.241 0.000 2.731 24 c HN 0.802 nan 8.230 nan 0.000 0.680 25 N N 1.883 120.545 118.700 -0.063 0.000 2.395 25 N HA 0.012 4.752 4.740 0.000 0.000 0.246 25 N C 0.122 175.606 175.510 -0.042 0.000 1.246 25 N CA 0.164 53.188 53.050 -0.043 0.000 0.879 25 N CB 0.230 38.685 38.487 -0.053 0.000 1.098 25 N HN 0.590 nan 8.380 nan 0.000 0.444 26 E N 0.776 120.960 120.200 -0.027 0.000 2.694 26 E HA -0.000 4.350 4.350 0.000 0.000 0.250 26 E C 1.180 177.761 176.600 -0.032 0.000 0.963 26 E CA 0.916 57.302 56.400 -0.023 0.000 0.949 26 E CB -0.068 29.622 29.700 -0.016 0.000 0.911 26 E HN 0.818 nan 8.360 nan 0.000 0.500 27 G N 2.866 111.647 108.800 -0.033 0.000 2.611 27 G HA2 -0.275 3.685 3.960 0.000 0.000 0.208 27 G HA3 -0.275 3.685 3.960 0.000 0.000 0.208 27 G C 0.307 175.176 174.900 -0.052 0.000 1.201 27 G CA -0.139 44.939 45.100 -0.037 0.000 0.739 27 G HN 0.408 nan 8.290 nan 0.000 0.528 28 L N 1.924 123.106 121.223 -0.067 0.000 2.461 28 L HA 0.527 4.867 4.340 0.000 0.000 0.272 28 L C 0.955 177.754 176.870 -0.118 0.000 1.197 28 L CA -0.167 54.616 54.840 -0.095 0.000 0.836 28 L CB 1.125 43.116 42.059 -0.113 0.000 1.105 28 L HN 0.660 nan 8.230 nan 0.000 0.477 29 V N -1.422 118.408 119.914 -0.140 0.000 2.735 29 V HA 0.414 4.534 4.120 0.000 0.000 0.310 29 V C -0.310 175.637 176.094 -0.245 0.000 1.061 29 V CA -1.072 61.133 62.300 -0.158 0.000 0.913 29 V CB 1.365 33.119 31.823 -0.116 0.000 1.005 29 V HN 0.645 nan 8.190 nan 0.000 0.428 30 H N 2.871 121.716 119.070 -0.374 0.000 3.094 30 H HA 0.204 4.760 4.556 0.000 0.000 0.320 30 H C 0.501 175.512 175.328 -0.529 0.000 1.000 30 H CA 1.190 56.918 56.048 -0.533 0.000 1.413 30 H CB 1.161 30.264 29.762 -1.099 0.000 1.405 30 H HN 0.769 nan 8.280 nan 0.000 0.586 31 L N 2.043 123.147 121.223 -0.200 0.000 2.515 31 L HA 0.274 4.614 4.340 0.000 0.000 0.202 31 L C 0.917 177.802 176.870 0.024 0.000 1.056 31 L CA 0.829 55.607 54.840 -0.103 0.000 0.847 31 L CB -0.070 41.950 42.059 -0.066 0.000 1.131 31 L HN 0.504 nan 8.230 nan 0.000 0.484 32 S N -1.195 114.551 115.700 0.076 0.000 2.745 32 S HA 0.277 4.747 4.470 0.000 0.000 0.292 32 S C 1.044 175.859 174.600 0.357 0.000 1.127 32 S CA -0.315 58.000 58.200 0.192 0.000 1.007 32 S CB 0.636 63.913 63.200 0.129 0.000 1.165 32 S HN 0.312 nan 8.310 nan 0.000 0.544 33 E N 1.469 121.891 120.200 0.371 0.000 2.110 33 E HA -0.099 4.251 4.350 0.000 0.000 0.193 33 E C 0.364 177.209 176.600 0.407 0.000 0.988 33 E CA 1.087 57.751 56.400 0.440 0.000 0.804 33 E CB -0.377 29.481 29.700 0.264 0.000 0.745 33 E HN 0.740 nan 8.360 nan 0.000 0.458 34 N N -0.369 118.493 118.700 0.270 0.000 2.646 34 N HA 0.054 4.794 4.740 0.000 0.000 0.303 34 N C -1.169 174.407 175.510 0.109 0.000 1.921 34 N CA -0.229 52.944 53.050 0.204 0.000 0.872 34 N CB 0.621 39.202 38.487 0.157 0.000 1.327 34 N HN -0.277 nan 8.380 nan 0.000 0.492 35 T N 0.336 114.935 114.554 0.075 0.000 3.548 35 T HA 0.285 4.635 4.350 0.000 0.000 0.329 35 T C -0.899 173.749 174.700 -0.086 0.000 0.960 35 T CA -0.327 61.770 62.100 -0.004 0.000 1.041 35 T CB 0.373 69.254 68.868 0.022 0.000 1.065 35 T HN 0.288 nan 8.240 nan 0.000 0.459 36 c N 3.059 121.568 118.600 -0.151 0.000 2.366 36 c HA 0.916 5.486 4.570 0.000 0.000 0.345 36 c C 0.121 174.130 174.090 -0.134 0.000 1.209 36 c CA -0.720 55.480 56.329 -0.215 0.000 2.050 36 c CB 0.853 43.188 42.510 -0.291 0.000 2.359 36 c HN 0.778 nan 8.230 nan 0.000 0.527 37 E N 0.357 120.480 120.200 -0.129 0.000 2.412 37 E HA 0.220 4.570 4.350 0.000 0.000 0.279 37 E C -1.126 175.421 176.600 -0.087 0.000 0.984 37 E CA -0.589 55.756 56.400 -0.091 0.000 0.788 37 E CB 1.564 31.221 29.700 -0.073 0.000 1.277 37 E HN 0.837 nan 8.360 nan 0.000 0.455 38 E N 1.812 121.970 120.200 -0.069 0.000 2.480 38 E HA -0.020 4.330 4.350 0.000 0.000 0.258 38 E C -0.364 176.201 176.600 -0.058 0.000 0.984 38 E CA -0.046 56.318 56.400 -0.060 0.000 0.930 38 E CB 0.556 30.226 29.700 -0.050 0.000 0.936 38 E HN 0.230 nan 8.360 nan 0.000 0.466 39 K N 3.487 123.853 120.400 -0.057 0.000 2.485 39 K HA 0.023 4.343 4.320 0.000 0.000 0.277 39 K C -0.917 175.657 176.600 -0.044 0.000 0.990 39 K CA 0.367 56.623 56.287 -0.052 0.000 0.994 39 K CB 0.411 32.884 32.500 -0.046 0.000 0.906 39 K HN 0.526 nan 8.250 nan 0.000 0.488 40 N N 1.373 120.048 118.700 -0.042 0.000 2.380 40 N HA 0.216 4.956 4.740 0.000 0.000 0.290 40 N C -1.629 173.861 175.510 -0.034 0.000 1.236 40 N CA -0.817 52.209 53.050 -0.040 0.000 0.780 40 N CB 1.473 39.932 38.487 -0.047 0.000 1.438 40 N HN 0.488 nan 8.380 nan 0.000 0.491 41 E N 0.600 120.780 120.200 -0.034 0.000 2.156 41 E HA 0.288 4.638 4.350 0.000 0.000 0.279 41 E C -0.781 175.794 176.600 -0.042 0.000 0.965 41 E CA -0.586 55.798 56.400 -0.027 0.000 0.789 41 E CB 0.636 30.323 29.700 -0.022 0.000 1.098 41 E HN 0.597 nan 8.360 nan 0.000 0.397 42 c N 5.600 124.184 118.600 -0.026 0.000 2.627 42 c HA 0.298 4.868 4.570 0.000 0.000 0.404 42 c C 0.460 174.493 174.090 -0.095 0.000 1.340 42 c CA -0.193 56.107 56.329 -0.049 0.000 1.758 42 c CB -1.496 41.032 42.510 0.030 0.000 2.501 42 c HN 0.701 nan 8.230 nan 0.000 0.588 43 K N 2.274 122.495 120.400 -0.298 0.000 2.556 43 K HA 0.351 4.671 4.320 0.000 0.000 0.289 43 K C 0.528 176.616 176.600 -0.854 0.000 1.040 43 K CA -0.875 55.123 56.287 -0.481 0.000 0.894 43 K CB 0.655 33.046 32.500 -0.182 0.000 1.547 43 K HN 0.245 nan 8.250 nan 0.000 0.417 44 K N 0.485 120.429 120.400 -0.760 0.000 2.059 44 K HA -0.231 4.089 4.320 0.000 0.000 0.212 44 K C 1.352 177.779 176.600 -0.289 0.000 1.050 44 K CA 2.545 58.532 56.287 -0.501 0.000 0.927 44 K CB -0.070 32.361 32.500 -0.116 0.000 0.714 44 K HN 0.569 nan 8.250 nan 0.000 0.447 45 E N -0.750 119.328 120.200 -0.203 0.000 2.028 45 E HA -0.127 4.223 4.350 0.000 0.000 0.190 45 E C 1.694 178.217 176.600 -0.128 0.000 0.984 45 E CA 1.545 57.870 56.400 -0.125 0.000 0.800 45 E CB -0.113 29.534 29.700 -0.087 0.000 0.758 45 E HN 0.363 nan 8.360 nan 0.000 0.448 46 T N 0.409 114.873 114.554 -0.151 0.000 3.400 46 T HA 0.037 4.387 4.350 0.000 0.000 0.254 46 T C 0.516 175.142 174.700 -0.123 0.000 1.153 46 T CA -0.170 61.859 62.100 -0.119 0.000 1.012 46 T CB -0.687 68.115 68.868 -0.110 0.000 0.994 46 T HN -0.067 nan 8.240 nan 0.000 0.555 47 L N 0.787 121.922 121.223 -0.146 0.000 2.456 47 L HA 0.429 4.769 4.340 0.000 0.000 0.272 47 L C 1.736 178.577 176.870 -0.048 0.000 1.189 47 L CA 1.002 55.779 54.840 -0.105 0.000 0.846 47 L CB 0.298 42.300 42.059 -0.096 0.000 1.111 47 L HN 0.559 nan 8.230 nan 0.000 0.475 48 G N 2.249 111.036 108.800 -0.022 0.000 2.304 48 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 48 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 48 G C 0.358 175.251 174.900 -0.012 0.000 1.014 48 G CA 0.026 45.123 45.100 -0.006 0.000 0.619 48 G HN 0.529 nan 8.290 nan 0.000 0.525 49 K N 1.228 121.612 120.400 -0.028 0.000 2.144 49 K HA 0.687 5.008 4.320 0.000 0.000 0.270 49 K C 0.827 177.407 176.600 -0.034 0.000 1.005 49 K CA -0.068 56.200 56.287 -0.032 0.000 0.932 49 K CB 1.371 33.846 32.500 -0.041 0.000 1.021 49 K HN 0.589 nan 8.250 nan 0.000 0.462 50 A N 0.906 123.703 122.820 -0.039 0.000 2.520 50 A HA 0.045 4.365 4.320 0.000 0.000 0.235 50 A C 0.633 178.188 177.584 -0.047 0.000 1.065 50 A CA -0.130 51.878 52.037 -0.048 0.000 0.764 50 A CB -0.332 18.625 19.000 -0.070 0.000 1.002 50 A HN 1.048 nan 8.150 nan 0.000 0.502 51 c N -0.373 118.201 118.600 -0.044 0.000 3.692 51 c HA 0.699 5.269 4.570 0.000 0.000 0.277 51 c C 0.575 174.643 174.090 -0.036 0.000 2.095 51 c CA -0.125 56.182 56.329 -0.036 0.000 1.666 51 c CB -0.771 41.726 42.510 -0.022 0.000 3.354 51 c HN 1.928 nan 8.230 nan 0.000 0.474 52 G N 0.132 108.900 108.800 -0.054 0.000 2.322 52 G HA2 0.420 4.380 3.960 0.000 0.000 0.295 52 G HA3 0.420 4.380 3.960 0.000 0.000 0.295 52 G C -1.813 173.027 174.900 -0.101 0.000 1.369 52 G CA -0.569 44.497 45.100 -0.056 0.000 0.821 52 G HN 0.050 nan 8.290 nan 0.000 0.536 53 E N 0.474 120.615 120.200 -0.098 0.000 2.328 53 E HA 0.244 4.594 4.350 0.000 0.000 0.265 53 E C -0.217 176.286 176.600 -0.161 0.000 1.057 53 E CA 0.106 56.391 56.400 -0.193 0.000 0.916 53 E CB -0.070 29.589 29.700 -0.068 0.000 0.993 53 E HN 0.467 nan 8.360 nan 0.000 0.446 54 F N 1.043 120.882 119.950 -0.186 0.000 2.866 54 F HA -0.219 4.308 4.527 0.000 0.000 0.254 54 F C 0.784 176.407 175.800 -0.296 0.000 1.009 54 F CA 1.103 58.876 58.000 -0.379 0.000 0.907 54 F CB -1.381 37.028 39.000 -0.984 0.000 0.859 54 F HN 0.493 nan 8.300 nan 0.000 0.842 55 G N 1.021 109.787 108.800 -0.057 0.000 2.739 55 G HA2 0.599 4.559 3.960 0.000 0.000 0.292 55 G HA3 0.599 4.559 3.960 0.000 0.000 0.292 55 G C -1.245 173.643 174.900 -0.020 0.000 1.444 55 G CA -0.915 44.170 45.100 -0.024 0.000 1.144 55 G HN 0.354 nan 8.290 nan 0.000 0.550 56 Q N 0.320 120.120 119.800 0.001 0.000 2.351 56 Q HA 0.650 4.990 4.340 0.000 0.000 0.273 56 Q C -0.593 175.414 176.000 0.012 0.000 1.077 56 Q CA -0.912 54.891 55.803 0.001 0.000 0.843 56 Q CB 1.908 30.650 28.738 0.006 0.000 1.367 56 Q HN 0.393 nan 8.270 nan 0.000 0.449 57 c N 2.513 121.116 118.600 0.004 0.000 2.637 57 c HA 0.551 5.121 4.570 0.000 0.000 0.418 57 c C 0.415 174.532 174.090 0.043 0.000 1.319 57 c CA -0.203 56.136 56.329 0.017 0.000 1.949 57 c CB -1.559 40.938 42.510 -0.022 0.000 2.639 57 c HN 0.767 nan 8.230 nan 0.000 0.594 58 I N -0.025 120.599 120.570 0.090 0.000 2.913 58 I HA 0.543 4.713 4.170 0.000 0.000 0.302 58 I C -0.395 175.836 176.117 0.189 0.000 1.246 58 I CA -0.722 60.648 61.300 0.116 0.000 1.010 58 I CB 1.307 39.353 38.000 0.076 0.000 1.259 58 I HN 0.487 nan 8.210 nan 0.000 0.434 59 E N 2.540 122.857 120.200 0.195 0.000 2.447 59 E HA 0.009 4.359 4.350 0.000 0.000 0.259 59 E C -0.338 176.279 176.600 0.029 0.000 1.196 59 E CA -0.039 56.430 56.400 0.115 0.000 0.995 59 E CB 0.353 30.088 29.700 0.059 0.000 0.974 59 E HN 0.490 nan 8.360 nan 0.000 0.465 60 N N 1.636 120.304 118.700 -0.054 0.000 2.458 60 N HA 0.049 4.789 4.740 0.000 0.000 0.270 60 N C -1.853 173.644 175.510 -0.020 0.000 1.102 60 N CA -1.363 51.667 53.050 -0.033 0.000 0.967 60 N CB 1.019 39.467 38.487 -0.064 0.000 1.078 60 N HN 0.204 nan 8.380 nan 0.000 0.471 61 P HA -0.052 nan 4.420 nan 0.000 0.231 61 P C -0.215 177.082 177.300 -0.005 0.000 1.158 61 P CA 0.826 63.927 63.100 0.002 0.000 0.763 61 P CB 0.132 31.838 31.700 0.011 0.000 0.805 62 D N 0.467 120.859 120.400 -0.014 0.000 2.347 62 D HA 0.096 4.736 4.640 0.000 0.000 0.235 62 D C -1.478 174.807 176.300 -0.025 0.000 1.149 62 D CA -2.425 51.565 54.000 -0.016 0.000 0.850 62 D CB 1.037 41.826 40.800 -0.017 0.000 1.061 62 D HN -0.023 nan 8.370 nan 0.000 0.487 63 P HA -0.058 nan 4.420 nan 0.000 0.225 63 P C 0.893 178.177 177.300 -0.028 0.000 1.148 63 P CA 0.600 63.687 63.100 -0.023 0.000 0.779 63 P CB 0.239 31.930 31.700 -0.014 0.000 0.780 64 A N 0.456 123.261 122.820 -0.025 0.000 1.897 64 A HA -0.141 4.179 4.320 0.000 0.000 0.215 64 A C 1.354 178.917 177.584 -0.036 0.000 1.181 64 A CA 0.737 52.759 52.037 -0.025 0.000 0.620 64 A CB -1.002 17.986 19.000 -0.019 0.000 0.821 64 A HN 0.337 nan 8.150 nan 0.000 0.443 65 Q N 1.157 120.929 119.800 -0.046 0.000 2.423 65 Q HA 0.464 4.804 4.340 0.000 0.000 0.235 65 Q C -0.961 174.981 176.000 -0.097 0.000 1.100 65 Q CA -0.556 55.209 55.803 -0.063 0.000 0.908 65 Q CB 0.646 29.345 28.738 -0.065 0.000 1.312 65 Q HN 0.172 nan 8.270 nan 0.000 0.497 66 V N 2.641 122.503 119.914 -0.086 0.000 2.775 66 V HA -0.022 4.098 4.120 0.000 0.000 0.299 66 V C 0.798 176.802 176.094 -0.150 0.000 1.062 66 V CA -0.623 61.616 62.300 -0.103 0.000 1.063 66 V CB 0.415 32.200 31.823 -0.062 0.000 0.994 66 V HN 0.956 nan 8.190 nan 0.000 0.483 67 N N 1.727 120.300 118.700 -0.211 0.000 2.710 67 N HA -0.184 4.556 4.740 0.000 0.000 0.249 67 N C -0.414 174.797 175.510 -0.499 0.000 1.059 67 N CA 0.804 53.664 53.050 -0.316 0.000 0.720 67 N CB -0.694 37.738 38.487 -0.092 0.000 0.983 67 N HN 0.598 nan 8.380 nan 0.000 0.544 68 M N 0.262 119.514 119.600 -0.579 0.000 2.528 68 M HA 0.422 4.902 4.480 0.000 0.000 0.321 68 M C -0.229 175.704 176.300 -0.612 0.000 1.153 68 M CA -0.391 54.645 55.300 -0.440 0.000 0.951 68 M CB 1.475 33.962 32.600 -0.188 0.000 1.705 68 M HN -0.038 nan 8.290 nan 0.000 0.451 69 Y N 0.560 120.862 120.300 0.002 0.000 2.570 69 Y HA 0.717 5.267 4.550 0.000 0.000 0.345 69 Y C 0.046 175.947 175.900 0.002 0.000 1.014 69 Y CA -0.816 57.285 58.100 0.002 0.000 1.063 69 Y CB 2.025 40.486 38.460 0.001 0.000 1.272 69 Y HN 0.641 nan 8.280 nan 0.000 0.477 70 K N -0.551 119.953 120.400 0.174 0.000 2.556 70 K HA 0.704 5.024 4.320 0.000 0.000 0.289 70 K C -2.034 174.610 176.600 0.074 0.000 1.040 70 K CA -0.788 55.555 56.287 0.093 0.000 0.894 70 K CB 1.734 34.268 32.500 0.055 0.000 1.547 70 K HN 0.712 nan 8.250 nan 0.000 0.417 71 c N 2.287 120.916 118.600 0.048 0.000 2.787 71 c HA 0.641 5.211 4.570 0.000 0.000 0.265 71 c C 0.197 174.305 174.090 0.029 0.000 1.190 71 c CA -0.064 56.284 56.329 0.032 0.000 1.616 71 c CB -1.130 41.391 42.510 0.019 0.000 1.732 71 c HN 0.712 nan 8.230 nan 0.000 0.433 72 G N 3.056 111.878 108.800 0.036 0.000 2.390 72 G HA2 0.427 4.387 3.960 0.000 0.000 0.270 72 G HA3 0.427 4.387 3.960 0.000 0.000 0.270 72 G C 0.140 175.064 174.900 0.040 0.000 1.211 72 G CA -0.121 45.003 45.100 0.040 0.000 0.842 72 G HN 0.853 nan 8.290 nan 0.000 0.519 73 c N 2.689 121.318 118.600 0.048 0.000 2.634 73 c HA 0.172 4.742 4.570 0.000 0.000 0.418 73 c C 1.405 175.546 174.090 0.086 0.000 1.373 73 c CA -0.789 55.571 56.329 0.051 0.000 1.756 73 c CB -1.475 41.094 42.510 0.098 0.000 2.589 73 c HN 0.656 nan 8.230 nan 0.000 0.602 74 I N 0.845 121.454 120.570 0.066 0.000 2.892 74 I HA 0.213 4.383 4.170 0.000 0.000 0.287 74 I C 0.612 176.883 176.117 0.256 0.000 1.205 74 I CA -0.321 61.061 61.300 0.137 0.000 1.409 74 I CB 0.342 38.422 38.000 0.134 0.000 1.367 74 I HN 0.685 nan 8.210 nan 0.000 0.597 75 E N 4.169 124.478 120.200 0.181 0.000 2.829 75 E HA 0.123 4.473 4.350 0.000 0.000 0.264 75 E C 0.893 177.579 176.600 0.144 0.000 0.922 75 E CA 1.200 57.683 56.400 0.139 0.000 0.960 75 E CB -0.178 29.578 29.700 0.093 0.000 0.918 75 E HN 1.133 nan 8.360 nan 0.000 0.497 76 G N 3.162 111.989 108.800 0.045 0.000 2.225 76 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 76 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 76 G C -0.817 173.901 174.900 -0.303 0.000 1.060 76 G CA 0.331 45.362 45.100 -0.114 0.000 0.833 76 G HN 0.444 nan 8.290 nan 0.000 0.498 77 Y N -1.006 119.266 120.300 -0.047 0.000 2.552 77 Y HA 0.619 5.169 4.550 0.000 0.000 0.337 77 Y C 0.272 176.155 175.900 -0.028 0.000 1.094 77 Y CA -0.164 57.901 58.100 -0.058 0.000 1.028 77 Y CB 2.344 40.776 38.460 -0.047 0.000 1.321 77 Y HN 0.404 nan 8.280 nan 0.000 0.456 78 T N 1.303 115.942 114.554 0.141 0.000 2.971 78 T HA 0.416 4.766 4.350 0.000 0.000 0.304 78 T C -1.119 173.612 174.700 0.051 0.000 1.038 78 T CA -0.769 61.373 62.100 0.070 0.000 1.007 78 T CB 1.702 70.582 68.868 0.020 0.000 1.055 78 T HN 0.516 nan 8.240 nan 0.000 0.451 79 L N 2.889 124.135 121.223 0.039 0.000 2.525 79 L HA 0.270 4.610 4.340 0.000 0.000 0.278 79 L C 1.107 177.968 176.870 -0.015 0.000 1.218 79 L CA 0.804 55.657 54.840 0.021 0.000 0.878 79 L CB 0.412 42.483 42.059 0.019 0.000 1.127 79 L HN 0.821 nan 8.230 nan 0.000 0.492 80 K N 2.126 122.512 120.400 -0.024 0.000 2.629 80 K HA 0.229 4.549 4.320 0.000 0.000 0.239 80 K C 0.097 176.674 176.600 -0.039 0.000 1.102 80 K CA -0.026 56.222 56.287 -0.063 0.000 1.019 80 K CB 0.294 32.746 32.500 -0.081 0.000 1.481 80 K HN 0.650 nan 8.250 nan 0.000 0.455 81 E N 1.607 121.793 120.200 -0.023 0.000 2.651 81 E HA 0.071 4.422 4.350 0.000 0.000 0.213 81 E C -1.156 175.442 176.600 -0.002 0.000 1.028 81 E CA 0.089 56.481 56.400 -0.013 0.000 1.183 81 E CB 0.921 30.614 29.700 -0.011 0.000 1.188 81 E HN 0.362 nan 8.360 nan 0.000 0.444 82 D N 0.585 120.985 120.400 0.001 0.000 3.090 82 D HA -0.112 4.528 4.640 0.000 0.000 0.215 82 D C -0.215 176.091 176.300 0.009 0.000 1.140 82 D CA 1.440 55.443 54.000 0.006 0.000 0.937 82 D CB -1.529 39.274 40.800 0.005 0.000 1.108 82 D HN 0.298 nan 8.370 nan 0.000 0.420 83 T N -1.659 112.902 114.554 0.012 0.000 2.945 83 T HA 0.623 4.973 4.350 0.000 0.000 0.286 83 T C 0.455 175.177 174.700 0.036 0.000 1.025 83 T CA -0.751 61.364 62.100 0.025 0.000 1.039 83 T CB 2.190 71.077 68.868 0.031 0.000 1.068 83 T HN 0.131 nan 8.240 nan 0.000 0.497 84 c N 3.016 121.652 118.600 0.059 0.000 2.325 84 c HA 0.711 5.281 4.570 0.000 0.000 0.347 84 c C 0.898 175.086 174.090 0.164 0.000 1.263 84 c CA -0.674 55.709 56.329 0.090 0.000 1.806 84 c CB -0.916 41.618 42.510 0.040 0.000 2.405 84 c HN 0.844 nan 8.230 nan 0.000 0.537 85 V N 3.720 123.740 119.914 0.176 0.000 3.103 85 V HA 0.715 4.835 4.120 0.000 0.000 0.318 85 V C -0.372 175.812 176.094 0.151 0.000 1.114 85 V CA -0.966 61.431 62.300 0.161 0.000 1.020 85 V CB 1.276 33.115 31.823 0.026 0.000 1.085 85 V HN 0.697 nan 8.190 nan 0.000 0.446 86 L N 1.517 122.692 121.223 -0.081 0.000 2.439 86 L HA 0.297 4.637 4.340 0.000 0.000 0.269 86 L C 1.117 177.852 176.870 -0.225 0.000 1.179 86 L CA 0.142 54.757 54.840 -0.376 0.000 0.828 86 L CB 0.390 42.205 42.059 -0.407 0.000 1.106 86 L HN 0.788 nan 8.230 nan 0.000 0.467 87 D N 0.600 120.854 120.400 -0.243 0.000 2.117 87 D HA -0.164 4.476 4.640 0.000 0.000 0.197 87 D C 1.983 178.227 176.300 -0.093 0.000 0.987 87 D CA 1.455 55.378 54.000 -0.129 0.000 0.829 87 D CB -0.085 40.649 40.800 -0.111 0.000 0.961 87 D HN 0.483 nan 8.370 nan 0.000 0.460 88 V N -1.500 118.345 119.914 -0.116 0.000 2.913 88 V HA -0.119 4.001 4.120 0.000 0.000 0.260 88 V C 1.536 177.591 176.094 -0.064 0.000 1.098 88 V CA 0.971 63.222 62.300 -0.081 0.000 1.121 88 V CB -0.897 30.860 31.823 -0.109 0.000 0.714 88 V HN 0.222 nan 8.190 nan 0.000 0.487 89 c N 0.052 118.598 118.600 -0.089 0.000 2.884 89 c HA 0.264 4.834 4.570 0.000 0.000 0.287 89 c C 2.237 176.283 174.090 -0.072 0.000 1.310 89 c CA -0.149 56.136 56.329 -0.073 0.000 1.725 89 c CB -1.107 41.343 42.510 -0.100 0.000 2.060 89 c HN 0.585 nan 8.230 nan 0.000 0.618 90 Q N -0.091 119.661 119.800 -0.081 0.000 2.308 90 Q HA -0.160 4.180 4.340 0.000 0.000 0.209 90 Q C 0.171 175.907 176.000 -0.440 0.000 0.985 90 Q CA 1.603 57.271 55.803 -0.225 0.000 0.881 90 Q CB 0.097 28.723 28.738 -0.186 0.000 0.917 90 Q HN 0.821 nan 8.270 nan 0.000 0.443 91 Y N -1.784 118.504 120.300 -0.020 0.000 2.863 91 Y HA 0.246 4.796 4.550 0.000 0.000 0.254 91 Y C 0.079 175.969 175.900 -0.017 0.000 1.124 91 Y CA -0.449 57.642 58.100 -0.014 0.000 1.203 91 Y CB 0.704 39.156 38.460 -0.013 0.000 1.269 91 Y HN -0.177 nan 8.280 nan 0.000 0.586 92 K N 0.963 121.417 120.400 0.090 0.000 2.488 92 K HA 0.494 4.814 4.320 0.000 0.000 0.255 92 K C -0.546 176.072 176.600 0.029 0.000 1.036 92 K CA -0.467 55.850 56.287 0.050 0.000 0.990 92 K CB 0.627 33.134 32.500 0.012 0.000 1.304 92 K HN 0.069 nan 8.250 nan 0.000 0.505 93 N N -0.729 117.979 118.700 0.014 0.000 2.521 93 N HA 0.205 4.945 4.740 0.000 0.000 0.269 93 N C -1.500 174.009 175.510 -0.001 0.000 1.079 93 N CA -0.615 52.439 53.050 0.007 0.000 0.980 93 N CB 1.270 39.765 38.487 0.014 0.000 1.667 93 N HN 0.523 nan 8.380 nan 0.000 0.498 94 c N 1.945 120.542 118.600 -0.005 0.000 3.125 94 c HA 0.789 5.359 4.570 0.000 0.000 0.284 94 c C 1.079 175.167 174.090 -0.004 0.000 1.386 94 c CA 0.418 56.742 56.329 -0.008 0.000 1.763 94 c CB -1.260 41.242 42.510 -0.014 0.000 2.377 94 c HN 0.980 nan 8.230 nan 0.000 0.620 95 G N 1.627 110.426 108.800 -0.001 0.000 2.610 95 G HA2 -0.152 3.808 3.960 0.000 0.000 0.304 95 G HA3 -0.152 3.808 3.960 0.000 0.000 0.304 95 G C 0.337 175.237 174.900 0.000 0.000 1.309 95 G CA 0.335 45.435 45.100 -0.000 0.000 0.906 95 G HN 0.224 nan 8.290 nan 0.000 0.521 96 E N -0.042 120.158 120.200 -0.001 0.000 2.112 96 E HA -0.010 4.340 4.350 0.000 0.000 0.190 96 E C 2.709 179.308 176.600 -0.003 0.000 0.979 96 E CA 2.444 58.843 56.400 -0.001 0.000 0.814 96 E CB -0.356 29.343 29.700 -0.001 0.000 0.762 96 E HN 0.844 nan 8.360 nan 0.000 0.460 97 S N -0.448 115.249 115.700 -0.005 0.000 2.351 97 S HA -0.004 4.466 4.470 0.000 0.000 0.220 97 S C 1.401 175.997 174.600 -0.007 0.000 1.035 97 S CA 0.873 59.068 58.200 -0.010 0.000 1.031 97 S CB -0.965 62.228 63.200 -0.013 0.000 0.928 97 S HN 0.367 nan 8.310 nan 0.000 0.433 98 G N 0.989 109.787 108.800 -0.002 0.000 2.828 98 G HA2 0.632 4.592 3.960 0.000 0.000 0.244 98 G HA3 0.632 4.592 3.960 0.000 0.000 0.244 98 G C -1.251 173.654 174.900 0.009 0.000 1.365 98 G CA -0.827 44.277 45.100 0.007 0.000 1.041 98 G HN 0.509 nan 8.290 nan 0.000 0.560 99 E N -2.226 117.981 120.200 0.011 0.000 2.363 99 E HA 0.379 4.729 4.350 0.000 0.000 0.281 99 E C -0.960 175.612 176.600 -0.046 0.000 0.953 99 E CA -0.840 55.558 56.400 -0.003 0.000 0.778 99 E CB 0.808 30.519 29.700 0.019 0.000 1.220 99 E HN 0.520 nan 8.360 nan 0.000 0.431 100 c N 3.101 121.664 118.600 -0.063 0.000 2.502 100 c HA 0.388 4.958 4.570 0.000 0.000 0.404 100 c C 0.170 174.151 174.090 -0.182 0.000 1.409 100 c CA 0.073 56.342 56.329 -0.100 0.000 1.648 100 c CB -1.852 40.611 42.510 -0.079 0.000 2.571 100 c HN 0.648 nan 8.230 nan 0.000 0.601 101 I N 4.289 124.733 120.570 -0.211 0.000 3.006 101 I HA 0.639 4.809 4.170 0.000 0.000 0.306 101 I C -0.433 175.537 176.117 -0.244 0.000 1.250 101 I CA -0.963 60.161 61.300 -0.294 0.000 0.996 101 I CB 1.347 39.068 38.000 -0.467 0.000 1.261 101 I HN 0.293 nan 8.210 nan 0.000 0.442 102 V N 2.102 121.845 119.914 -0.284 0.000 2.881 102 V HA 0.350 4.470 4.120 0.000 0.000 0.303 102 V C 0.128 176.018 176.094 -0.340 0.000 1.070 102 V CA 0.094 62.202 62.300 -0.321 0.000 1.074 102 V CB 1.160 32.731 31.823 -0.421 0.000 1.012 102 V HN 0.824 nan 8.190 nan 0.000 0.482 103 E N 0.899 120.892 120.200 -0.346 0.000 2.367 103 E HA 0.439 4.789 4.350 0.000 0.000 0.273 103 E C -1.544 174.875 176.600 -0.303 0.000 0.903 103 E CA -0.623 55.614 56.400 -0.271 0.000 0.764 103 E CB 1.934 31.563 29.700 -0.118 0.000 1.252 103 E HN 0.588 nan 8.360 nan 0.000 0.446 104 Y N 1.036 121.325 120.300 -0.018 0.000 2.774 104 Y HA 0.302 4.852 4.550 0.000 0.000 0.305 104 Y C -0.215 175.677 175.900 -0.013 0.000 1.067 104 Y CA -0.398 57.691 58.100 -0.018 0.000 1.304 104 Y CB 0.327 38.777 38.460 -0.016 0.000 1.209 104 Y HN 0.274 nan 8.280 nan 0.000 0.543 105 L N 0.277 121.568 121.223 0.113 0.000 2.455 105 L HA 0.017 4.357 4.340 0.000 0.000 0.272 105 L C 1.063 177.969 176.870 0.059 0.000 1.174 105 L CA 0.440 55.321 54.840 0.067 0.000 0.869 105 L CB 0.635 42.712 42.059 0.031 0.000 1.130 105 L HN 0.339 nan 8.230 nan 0.000 0.474 106 S N 2.631 118.358 115.700 0.045 0.000 3.698 106 S HA -0.182 4.288 4.470 0.000 0.000 0.338 106 S C 0.543 175.161 174.600 0.030 0.000 1.089 106 S CA 1.155 59.373 58.200 0.030 0.000 0.991 106 S CB -0.887 62.326 63.200 0.022 0.000 0.909 106 S HN 0.938 nan 8.310 nan 0.000 0.485 107 E N -2.381 117.842 120.200 0.038 0.000 2.957 107 E HA -0.190 4.160 4.350 0.000 0.000 0.287 107 E C -0.425 176.195 176.600 0.034 0.000 0.976 107 E CA 1.230 57.639 56.400 0.015 0.000 0.907 107 E CB -1.073 28.624 29.700 -0.005 0.000 1.456 107 E HN 0.684 nan 8.360 nan 0.000 0.421 108 I N -0.493 120.134 120.570 0.094 0.000 2.882 108 I HA 0.142 4.312 4.170 0.000 0.000 0.298 108 I C -0.920 175.303 176.117 0.176 0.000 1.462 108 I CA -0.604 60.766 61.300 0.117 0.000 1.000 108 I CB 1.594 39.626 38.000 0.055 0.000 1.340 108 I HN 0.073 nan 8.210 nan 0.000 0.462 109 Q N 3.134 123.041 119.800 0.177 0.000 2.386 109 Q HA 0.529 4.869 4.340 0.000 0.000 0.282 109 Q C -0.794 175.197 176.000 -0.016 0.000 1.050 109 Q CA 0.196 56.031 55.803 0.054 0.000 0.918 109 Q CB 0.593 29.347 28.738 0.028 0.000 1.266 109 Q HN 0.719 nan 8.270 nan 0.000 0.423 110 S N -0.365 115.286 115.700 -0.081 0.000 2.643 110 S HA 0.590 5.060 4.470 0.000 0.000 0.270 110 S C -1.388 173.159 174.600 -0.088 0.000 1.166 110 S CA -0.980 57.182 58.200 -0.062 0.000 0.815 110 S CB 1.377 64.554 63.200 -0.038 0.000 1.139 110 S HN 0.670 nan 8.310 nan 0.000 0.472 111 A N 0.801 123.584 122.820 -0.061 0.000 2.910 111 A HA 0.700 5.020 4.320 0.000 0.000 0.316 111 A C 0.550 178.099 177.584 -0.059 0.000 1.493 111 A CA -0.078 51.922 52.037 -0.061 0.000 1.150 111 A CB -1.005 17.975 19.000 -0.033 0.000 1.159 111 A HN 1.029 nan 8.150 nan 0.000 0.526 112 G N -0.392 108.359 108.800 -0.082 0.000 2.753 112 G HA2 0.536 4.496 3.960 0.000 0.000 0.285 112 G HA3 0.536 4.496 3.960 0.000 0.000 0.285 112 G C -0.682 174.174 174.900 -0.073 0.000 1.344 112 G CA -0.510 44.549 45.100 -0.069 0.000 1.050 112 G HN 0.672 nan 8.290 nan 0.000 0.532 113 c N -1.401 117.167 118.600 -0.054 0.000 2.994 113 c HA 0.845 5.415 4.570 0.000 0.000 0.304 113 c C 0.120 174.198 174.090 -0.020 0.000 1.273 113 c CA -0.554 55.748 56.329 -0.045 0.000 1.537 113 c CB 1.557 44.053 42.510 -0.023 0.000 2.001 113 c HN 0.698 nan 8.230 nan 0.000 0.471 114 S N 0.078 115.776 115.700 -0.003 0.000 2.548 114 S HA 0.841 5.311 4.470 0.000 0.000 0.286 114 S C -0.953 173.685 174.600 0.062 0.000 1.098 114 S CA -0.270 57.981 58.200 0.085 0.000 0.930 114 S CB 0.850 64.206 63.200 0.259 0.000 1.070 114 S HN 0.883 nan 8.310 nan 0.000 0.480 115 c N 2.430 121.058 118.600 0.046 0.000 2.779 115 c HA 0.903 5.473 4.570 0.000 0.000 0.314 115 c C 0.834 174.906 174.090 -0.029 0.000 1.231 115 c CA -0.918 55.414 56.329 0.006 0.000 1.652 115 c CB 0.920 43.427 42.510 -0.005 0.000 2.198 115 c HN 1.059 nan 8.230 nan 0.000 0.483 116 A N 1.457 124.248 122.820 -0.047 0.000 2.448 116 A HA 0.453 4.773 4.320 0.000 0.000 0.239 116 A C 0.096 177.599 177.584 -0.135 0.000 1.080 116 A CA -0.003 51.977 52.037 -0.094 0.000 0.779 116 A CB -0.001 18.953 19.000 -0.077 0.000 1.026 116 A HN 0.716 nan 8.150 nan 0.000 0.499 117 I N 1.750 122.181 120.570 -0.232 0.000 2.578 117 I HA 0.296 4.466 4.170 0.000 0.000 0.286 117 I C 1.416 177.419 176.117 -0.190 0.000 1.126 117 I CA 1.935 63.045 61.300 -0.317 0.000 1.380 117 I CB -0.632 36.951 38.000 -0.694 0.000 1.408 117 I HN 0.992 nan 8.210 nan 0.000 0.532 118 G N 6.503 115.236 108.800 -0.112 0.000 3.006 118 G HA2 -0.130 3.830 3.960 0.000 0.000 0.195 118 G HA3 -0.130 3.830 3.960 0.000 0.000 0.195 118 G C 0.550 175.430 174.900 -0.034 0.000 1.034 118 G CA -0.560 44.505 45.100 -0.058 0.000 0.807 118 G HN 0.431 nan 8.290 nan 0.000 0.469 119 K N 0.152 120.528 120.400 -0.040 0.000 2.288 119 K HA 0.821 5.141 4.320 0.000 0.000 0.234 119 K C -0.113 176.478 176.600 -0.015 0.000 1.037 119 K CA -0.052 56.222 56.287 -0.023 0.000 0.914 119 K CB 2.491 34.977 32.500 -0.023 0.000 1.197 119 K HN 0.852 nan 8.250 nan 0.000 0.471 120 V N -2.866 117.045 119.914 -0.005 0.000 3.282 120 V HA 0.376 4.496 4.120 0.000 0.000 0.295 120 V C -2.963 173.134 176.094 0.005 0.000 1.451 120 V CA -2.396 59.907 62.300 0.004 0.000 1.062 120 V CB 1.369 33.199 31.823 0.010 0.000 1.128 120 V HN 0.559 nan 8.190 nan 0.000 0.456 121 P HA 0.259 nan 4.420 nan 0.000 0.268 121 P C -1.102 176.201 177.300 0.005 0.000 1.204 121 P CA 0.447 63.550 63.100 0.006 0.000 0.768 121 P CB 0.212 31.916 31.700 0.007 0.000 0.842 122 N N 4.347 123.049 118.700 0.002 0.000 2.408 122 N HA 0.285 5.025 4.740 0.000 0.000 0.280 122 N C -1.839 173.672 175.510 0.002 0.000 1.002 122 N CA -2.571 50.481 53.050 0.003 0.000 0.907 122 N CB 1.013 39.500 38.487 0.001 0.000 1.161 122 N HN 0.052 nan 8.380 nan 0.000 0.488 123 P HA -0.129 nan 4.420 nan 0.000 0.217 123 P C -0.179 177.122 177.300 0.001 0.000 1.150 123 P CA 1.309 64.410 63.100 0.002 0.000 0.832 123 P CB 0.021 31.723 31.700 0.003 0.000 0.787 124 E N -0.769 119.432 120.200 0.001 0.000 2.411 124 E HA 0.137 4.488 4.350 0.000 0.000 0.228 124 E C -0.218 176.382 176.600 -0.000 0.000 1.169 124 E CA -0.179 56.221 56.400 0.000 0.000 1.421 124 E CB -0.465 29.236 29.700 0.001 0.000 1.333 124 E HN -0.032 nan 8.360 nan 0.000 0.434 125 D N 1.387 121.786 120.400 -0.001 0.000 2.914 125 D HA 0.067 4.707 4.640 0.000 0.000 0.349 125 D C -0.645 175.654 176.300 -0.002 0.000 1.540 125 D CA -0.265 53.735 54.000 -0.001 0.000 0.778 125 D CB 0.043 40.843 40.800 -0.001 0.000 1.213 125 D HN 0.203 nan 8.370 nan 0.000 0.451 126 E N 0.907 121.106 120.200 -0.002 0.000 2.297 126 E HA -0.248 4.102 4.350 0.000 0.000 0.228 126 E C -0.419 176.178 176.600 -0.005 0.000 1.213 126 E CA 0.687 57.084 56.400 -0.003 0.000 0.712 126 E CB -1.122 28.576 29.700 -0.003 0.000 1.202 126 E HN 0.356 nan 8.360 nan 0.000 0.376 127 K N -1.145 119.253 120.400 -0.004 0.000 3.239 127 K HA -0.261 4.059 4.320 0.000 0.000 0.270 127 K C -0.300 176.297 176.600 -0.005 0.000 1.049 127 K CA 1.185 57.470 56.287 -0.005 0.000 0.769 127 K CB -0.528 31.967 32.500 -0.008 0.000 1.305 127 K HN 0.249 nan 8.250 nan 0.000 0.469 128 K N -0.705 119.693 120.400 -0.003 0.000 2.258 128 K HA 0.413 4.733 4.320 0.000 0.000 0.236 128 K C -0.054 176.544 176.600 -0.002 0.000 1.008 128 K CA -0.898 55.387 56.287 -0.003 0.000 0.869 128 K CB 1.407 33.906 32.500 -0.002 0.000 1.171 128 K HN 0.185 nan 8.250 nan 0.000 0.447 129 c N 2.621 121.219 118.600 -0.003 0.000 3.057 129 c HA 0.090 4.660 4.570 0.000 0.000 0.563 129 c C 1.571 175.658 174.090 -0.004 0.000 1.129 129 c CA -0.342 55.985 56.329 -0.003 0.000 1.284 129 c CB -2.175 40.332 42.510 -0.005 0.000 1.532 129 c HN 0.838 nan 8.230 nan 0.000 0.631 130 T N -2.895 111.657 114.554 -0.002 0.000 2.990 130 T HA 0.088 4.438 4.350 0.000 0.000 0.249 130 T C 0.530 175.229 174.700 -0.002 0.000 1.039 130 T CA 0.077 62.176 62.100 -0.002 0.000 1.036 130 T CB 0.365 69.233 68.868 -0.001 0.000 0.994 130 T HN 0.552 nan 8.240 nan 0.000 0.489 131 K N 3.087 123.487 120.400 -0.001 0.000 2.172 131 K HA 0.351 4.671 4.320 0.000 0.000 0.276 131 K C -0.484 176.115 176.600 -0.001 0.000 1.013 131 K CA -0.376 55.911 56.287 0.000 0.000 0.913 131 K CB 0.959 33.460 32.500 0.002 0.000 1.055 131 K HN 0.266 nan 8.250 nan 0.000 0.461 132 T N 1.014 115.567 114.554 -0.001 0.000 3.005 132 T HA 0.412 4.762 4.350 0.000 0.000 0.323 132 T C 0.386 175.087 174.700 0.001 0.000 1.131 132 T CA -0.880 61.219 62.100 -0.003 0.000 0.977 132 T CB 0.895 69.761 68.868 -0.003 0.000 1.055 132 T HN 0.563 nan 8.240 nan 0.000 0.562 133 G N 2.077 110.878 108.800 0.002 0.000 2.488 133 G HA2 0.616 4.576 3.960 0.000 0.000 0.318 133 G HA3 0.616 4.576 3.960 0.000 0.000 0.318 133 G C -0.947 173.960 174.900 0.012 0.000 1.188 133 G CA -0.819 44.286 45.100 0.009 0.000 0.944 133 G HN 0.609 nan 8.290 nan 0.000 0.495 134 E N -0.842 119.371 120.200 0.023 0.000 2.207 134 E HA 0.665 5.015 4.350 0.000 0.000 0.270 134 E C -0.654 175.978 176.600 0.054 0.000 0.927 134 E CA -0.309 56.114 56.400 0.037 0.000 0.799 134 E CB 2.165 31.887 29.700 0.037 0.000 1.172 134 E HN 0.315 nan 8.360 nan 0.000 0.404 135 T N 1.068 115.675 114.554 0.089 0.000 3.071 135 T HA 0.619 4.969 4.350 0.000 0.000 0.311 135 T C -1.098 173.725 174.700 0.205 0.000 1.042 135 T CA -0.746 61.430 62.100 0.127 0.000 1.028 135 T CB 1.367 70.303 68.868 0.114 0.000 1.068 135 T HN 0.491 nan 8.240 nan 0.000 0.451 136 A N 1.690 124.583 122.820 0.121 0.000 2.328 136 A HA 0.579 4.899 4.320 0.000 0.000 0.284 136 A C 0.861 178.432 177.584 -0.020 0.000 1.160 136 A CA -0.622 51.437 52.037 0.037 0.000 0.818 136 A CB 0.027 19.033 19.000 0.009 0.000 1.087 136 A HN 1.086 nan 8.150 nan 0.000 0.504 137 c N 1.947 120.356 118.600 -0.319 0.000 2.662 137 c HA 0.355 4.925 4.570 0.000 0.000 0.420 137 c C 0.963 174.957 174.090 -0.161 0.000 1.314 137 c CA 0.203 56.250 56.329 -0.471 0.000 1.963 137 c CB -0.369 41.540 42.510 -1.002 0.000 2.686 137 c HN 0.922 nan 8.230 nan 0.000 0.609 138 Q N 2.545 122.331 119.800 -0.024 0.000 2.140 138 Q HA 0.293 4.633 4.340 0.000 0.000 0.227 138 Q C -0.176 175.890 176.000 0.109 0.000 0.798 138 Q CA -0.203 55.645 55.803 0.076 0.000 0.987 138 Q CB 0.287 29.141 28.738 0.194 0.000 1.161 138 Q HN 0.763 nan 8.270 nan 0.000 0.480 139 L N 2.761 124.032 121.223 0.079 0.000 2.745 139 L HA -0.053 4.287 4.340 0.000 0.000 0.273 139 L C 0.851 177.740 176.870 0.031 0.000 1.156 139 L CA 0.486 55.381 54.840 0.092 0.000 0.982 139 L CB 0.135 42.206 42.059 0.021 0.000 1.295 139 L HN 0.063 nan 8.230 nan 0.000 0.483 140 K N 2.112 122.540 120.400 0.047 0.000 2.665 140 K HA 0.014 4.334 4.320 0.000 0.000 0.196 140 K C 0.632 177.229 176.600 -0.005 0.000 1.021 140 K CA -0.212 56.083 56.287 0.014 0.000 1.066 140 K CB -0.647 31.863 32.500 0.016 0.000 0.849 140 K HN 0.660 nan 8.250 nan 0.000 0.500 141 c N 1.682 120.274 118.600 -0.014 0.000 2.740 141 c HA -0.045 4.525 4.570 0.000 0.000 0.399 141 c C 1.038 175.100 174.090 -0.047 0.000 1.257 141 c CA -1.198 55.107 56.329 -0.040 0.000 1.844 141 c CB -0.593 41.880 42.510 -0.063 0.000 2.682 141 c HN 0.443 nan 8.230 nan 0.000 0.661 142 N N 1.568 120.229 118.700 -0.064 0.000 2.359 142 N HA 0.020 4.760 4.740 0.000 0.000 0.261 142 N C 1.323 176.803 175.510 -0.050 0.000 1.267 142 N CA 0.388 53.402 53.050 -0.060 0.000 0.864 142 N CB 0.783 39.215 38.487 -0.091 0.000 1.063 142 N HN 0.829 nan 8.380 nan 0.000 0.474 143 T N -0.318 114.218 114.554 -0.030 0.000 2.942 143 T HA -0.120 4.230 4.350 0.000 0.000 0.265 143 T C 1.151 175.847 174.700 -0.007 0.000 1.062 143 T CA 0.958 63.046 62.100 -0.021 0.000 1.139 143 T CB 0.104 68.964 68.868 -0.013 0.000 0.883 143 T HN 0.646 nan 8.240 nan 0.000 0.468 144 D N 1.467 121.871 120.400 0.007 0.000 2.338 144 D HA -0.020 4.620 4.640 0.000 0.000 0.208 144 D C 1.234 177.577 176.300 0.072 0.000 0.997 144 D CA 0.608 54.632 54.000 0.040 0.000 0.880 144 D CB -0.222 40.615 40.800 0.060 0.000 0.980 144 D HN 0.545 nan 8.370 nan 0.000 0.509 145 N N 0.199 118.918 118.700 0.031 0.000 2.684 145 N HA 0.013 4.753 4.740 0.000 0.000 0.220 145 N C 0.141 175.617 175.510 -0.058 0.000 1.037 145 N CA -0.120 52.946 53.050 0.026 0.000 0.975 145 N CB -0.150 38.212 38.487 -0.207 0.000 1.426 145 N HN -0.060 nan 8.380 nan 0.000 0.450 146 E N 1.378 121.504 120.200 -0.124 0.000 2.194 146 E HA 0.229 4.579 4.350 0.000 0.000 0.284 146 E C -1.060 175.479 176.600 -0.101 0.000 1.035 146 E CA -0.309 55.998 56.400 -0.154 0.000 0.836 146 E CB 2.348 31.924 29.700 -0.206 0.000 1.070 146 E HN 0.072 nan 8.360 nan 0.000 0.401 147 V N 3.038 122.899 119.914 -0.089 0.000 2.769 147 V HA 0.193 4.313 4.120 0.000 0.000 0.312 147 V C -0.481 175.570 176.094 -0.071 0.000 1.058 147 V CA -0.821 61.440 62.300 -0.065 0.000 0.952 147 V CB 1.979 33.778 31.823 -0.041 0.000 1.019 147 V HN 0.912 nan 8.190 nan 0.000 0.445 148 c N 7.026 125.583 118.600 -0.071 0.000 2.540 148 c HA 0.471 5.041 4.570 0.000 0.000 0.377 148 c C 0.060 174.141 174.090 -0.016 0.000 1.274 148 c CA -0.616 55.670 56.329 -0.072 0.000 1.718 148 c CB -1.380 41.032 42.510 -0.164 0.000 2.391 148 c HN 0.823 nan 8.230 nan 0.000 0.565 149 K N 4.244 124.664 120.400 0.034 0.000 2.270 149 K HA 0.244 4.564 4.320 0.000 0.000 0.255 149 K C -0.403 176.278 176.600 0.135 0.000 0.936 149 K CA -0.328 56.001 56.287 0.069 0.000 0.809 149 K CB 1.540 34.053 32.500 0.021 0.000 1.131 149 K HN 0.681 nan 8.250 nan 0.000 0.427 150 N N 2.835 121.620 118.700 0.141 0.000 3.229 150 N HA 0.112 4.852 4.740 0.000 0.000 0.275 150 N C -1.401 174.098 175.510 -0.019 0.000 1.225 150 N CA -0.148 52.946 53.050 0.073 0.000 1.119 150 N CB 0.066 38.612 38.487 0.098 0.000 1.392 150 N HN 0.151 nan 8.380 nan 0.000 0.520 151 V N 1.763 121.665 119.914 -0.020 0.000 2.555 151 V HA 0.276 4.396 4.120 0.000 0.000 0.302 151 V C 0.537 176.610 176.094 -0.035 0.000 1.038 151 V CA -0.635 61.653 62.300 -0.020 0.000 0.887 151 V CB 1.424 33.247 31.823 -0.001 0.000 0.991 151 V HN 0.623 nan 8.190 nan 0.000 0.434 152 E N 3.297 123.478 120.200 -0.031 0.000 2.722 152 E HA -0.272 4.078 4.350 0.000 0.000 0.265 152 E C 1.011 177.583 176.600 -0.048 0.000 1.081 152 E CA 0.708 57.091 56.400 -0.030 0.000 0.781 152 E CB -1.184 28.507 29.700 -0.016 0.000 1.372 152 E HN 1.480 nan 8.360 nan 0.000 0.423 153 G N -1.477 107.278 108.800 -0.076 0.000 2.144 153 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 153 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 153 G C -0.115 174.686 174.900 -0.165 0.000 0.988 153 G CA -0.021 45.015 45.100 -0.107 0.000 0.659 153 G HN 0.790 nan 8.290 nan 0.000 0.522 154 V N -0.312 119.496 119.914 -0.176 0.000 3.000 154 V HA 0.655 4.775 4.120 0.000 0.000 0.300 154 V C -0.801 175.192 176.094 -0.168 0.000 1.251 154 V CA -1.589 60.575 62.300 -0.227 0.000 0.972 154 V CB 1.382 33.117 31.823 -0.147 0.000 1.065 154 V HN 0.417 nan 8.190 nan 0.000 0.431 155 Y N 4.478 124.709 120.300 -0.115 0.000 2.620 155 Y HA 0.478 5.028 4.550 0.000 0.000 0.330 155 Y C 0.568 176.402 175.900 -0.111 0.000 1.186 155 Y CA 0.308 58.343 58.100 -0.108 0.000 1.467 155 Y CB 0.417 38.800 38.460 -0.128 0.000 1.262 155 Y HN 0.570 nan 8.280 nan 0.000 0.550 156 K N 2.648 123.104 120.400 0.093 0.000 2.588 156 K HA 0.386 4.707 4.320 0.000 0.000 0.250 156 K C -1.627 174.962 176.600 -0.020 0.000 0.972 156 K CA -0.555 55.742 56.287 0.016 0.000 0.821 156 K CB 0.898 33.401 32.500 0.005 0.000 1.249 156 K HN 0.700 nan 8.250 nan 0.000 0.442 157 c N 3.974 122.544 118.600 -0.051 0.000 2.616 157 c HA 0.028 4.598 4.570 0.000 0.000 0.402 157 c C 0.844 174.822 174.090 -0.187 0.000 1.436 157 c CA 0.046 56.309 56.329 -0.111 0.000 1.521 157 c CB -0.770 41.666 42.510 -0.124 0.000 2.413 157 c HN 0.780 nan 8.230 nan 0.000 0.617 158 Q N 1.527 121.227 119.800 -0.168 0.000 2.665 158 Q HA 0.632 4.972 4.340 0.000 0.000 0.176 158 Q C -0.140 175.708 176.000 -0.253 0.000 1.025 158 Q CA -0.132 55.558 55.803 -0.188 0.000 0.953 158 Q CB 0.900 29.587 28.738 -0.085 0.000 2.143 158 Q HN 0.830 nan 8.270 nan 0.000 0.464 159 C N -0.163 119.039 119.300 -0.163 0.000 2.719 159 C HA 0.729 5.189 4.460 0.000 0.000 0.327 159 C C -0.224 174.751 174.990 -0.025 0.000 1.238 159 C CA -0.545 58.404 59.018 -0.114 0.000 1.727 159 C CB 1.168 28.875 27.740 -0.054 0.000 2.256 159 C HN 0.888 nan 8.230 nan 0.000 0.489 160 M N 1.478 121.094 119.600 0.027 0.000 2.823 160 M HA 0.365 4.845 4.480 0.000 0.000 0.282 160 M C -0.013 176.340 176.300 0.088 0.000 1.177 160 M CA -0.322 55.014 55.300 0.061 0.000 0.871 160 M CB 0.877 33.532 32.600 0.093 0.000 1.595 160 M HN 0.753 nan 8.290 nan 0.000 0.524 161 E N 0.620 120.863 120.200 0.072 0.000 2.415 161 E HA 0.131 4.481 4.350 0.000 0.000 0.263 161 E C 0.611 177.259 176.600 0.081 0.000 0.995 161 E CA 0.681 57.117 56.400 0.060 0.000 0.915 161 E CB 0.051 29.771 29.700 0.034 0.000 0.951 161 E HN 0.825 nan 8.360 nan 0.000 0.449 162 G N 3.921 112.765 108.800 0.073 0.000 3.718 162 G HA2 -0.377 3.583 3.960 0.000 0.000 0.224 162 G HA3 -0.377 3.583 3.960 0.000 0.000 0.224 162 G C 0.111 175.110 174.900 0.165 0.000 1.328 162 G CA 0.453 45.596 45.100 0.071 0.000 0.974 162 G HN 0.595 nan 8.290 nan 0.000 0.579 163 F N 4.461 124.421 119.950 0.017 0.000 2.506 163 F HA 0.432 4.959 4.527 0.000 0.000 0.353 163 F C 1.035 176.858 175.800 0.038 0.000 1.194 163 F CA 0.187 58.201 58.000 0.023 0.000 1.048 163 F CB -0.438 38.568 39.000 0.011 0.000 1.160 163 F HN 0.099 nan 8.300 nan 0.000 0.598 164 T N 5.900 120.617 114.554 0.271 0.000 2.902 164 T HA 0.220 4.570 4.350 0.000 0.000 0.283 164 T C -0.330 174.482 174.700 0.188 0.000 1.009 164 T CA -0.510 61.696 62.100 0.178 0.000 1.051 164 T CB 1.079 70.034 68.868 0.145 0.000 0.999 164 T HN 0.171 nan 8.240 nan 0.000 0.474 165 F N 3.189 123.133 119.950 -0.010 0.000 2.538 165 F HA 0.119 4.646 4.527 0.000 0.000 0.371 165 F C 0.752 176.537 175.800 -0.025 0.000 1.087 165 F CA -1.437 56.541 58.000 -0.037 0.000 1.250 165 F CB 0.051 39.035 39.000 -0.027 0.000 1.110 165 F HN 0.487 nan 8.300 nan 0.000 0.570 166 D N 6.313 126.751 120.400 0.064 0.000 2.374 166 D HA 0.012 4.652 4.640 0.000 0.000 0.240 166 D C 0.858 176.753 176.300 -0.674 0.000 1.229 166 D CA -0.020 53.856 54.000 -0.207 0.000 0.895 166 D CB 0.664 41.426 40.800 -0.064 0.000 1.046 166 D HN 0.613 nan 8.370 nan 0.000 0.498 167 K N 2.230 122.302 120.400 -0.546 0.000 2.589 167 K HA -0.210 4.110 4.320 0.000 0.000 0.195 167 K C 1.045 177.388 176.600 -0.429 0.000 1.042 167 K CA 0.892 56.839 56.287 -0.566 0.000 0.940 167 K CB 0.425 32.754 32.500 -0.284 0.000 0.776 167 K HN 0.368 nan 8.250 nan 0.000 0.487 168 E N 0.053 120.046 120.200 -0.344 0.000 3.203 168 E HA 0.065 4.415 4.350 0.000 0.000 0.200 168 E C 0.702 177.220 176.600 -0.137 0.000 1.089 168 E CA 0.256 56.537 56.400 -0.198 0.000 1.430 168 E CB 0.197 29.823 29.700 -0.123 0.000 1.328 168 E HN -0.121 nan 8.360 nan 0.000 0.580 169 K N 1.129 121.466 120.400 -0.105 0.000 2.569 169 K HA 0.152 4.472 4.320 0.000 0.000 0.193 169 K C -0.274 176.348 176.600 0.037 0.000 1.026 169 K CA 0.261 56.531 56.287 -0.028 0.000 1.093 169 K CB -0.187 32.302 32.500 -0.019 0.000 0.849 169 K HN 0.174 nan 8.250 nan 0.000 0.509 170 N N 0.910 119.670 118.700 0.100 0.000 2.650 170 N HA -0.174 4.566 4.740 0.000 0.000 0.272 170 N C -1.281 174.368 175.510 0.231 0.000 1.058 170 N CA 1.161 54.435 53.050 0.373 0.000 0.765 170 N CB -0.753 37.869 38.487 0.226 0.000 0.902 170 N HN 0.103 nan 8.380 nan 0.000 0.551 171 V N -2.268 117.800 119.914 0.257 0.000 3.216 171 V HA 0.571 4.691 4.120 0.000 0.000 0.302 171 V C 0.414 176.509 176.094 0.003 0.000 1.286 171 V CA -1.159 61.156 62.300 0.025 0.000 1.048 171 V CB 1.955 33.754 31.823 -0.041 0.000 1.081 171 V HN 0.181 nan 8.190 nan 0.000 0.442 172 C N 1.815 120.903 119.300 -0.353 0.000 2.459 172 C HA 0.800 5.260 4.460 0.000 0.000 0.374 172 C C 0.345 175.094 174.990 -0.402 0.000 1.241 172 C CA -0.147 58.544 59.018 -0.545 0.000 2.352 172 C CB 0.039 27.012 27.740 -1.278 0.000 2.490 172 C HN 0.804 nan 8.230 nan 0.000 0.583 173 L N 0.000 121.302 121.223 0.132 0.000 2.949 173 L HA 0.000 4.340 4.340 0.000 0.000 0.249 173 L CA 0.000 55.031 54.840 0.319 0.000 0.813 173 L CB 0.000 42.158 42.059 0.164 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502