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 1qo5_1_R DATA FIRST_RESID 1 DATA SEQUENCE AHRFPALTQE QKKELSEIAQ SIVANGKGIL AADESVGTMG NRLQRIKVEN DATA SEQUENCE TEENRRQFRE ILFSVDSSIN QSIGGVILFH ETLYQKDSQG KLFRNILKEK DATA SEQUENCE GIVVGIKLDQ GGAPLAGTNK ETTIQGLDGL SERCAQYKKD GVDFGKWRAV DATA SEQUENCE LRIADQCPSS LAIQENANAL ARYASICQQN GLVPIVEPEV IPDGDHDLEH DATA SEQUENCE CQYVTEKVLA AVYKALNDHH VYLEGTLLKP NMVTAGHACT KKYTPEQVAM DATA SEQUENCE ATVTALHRTV PAAVPGICFL SGGMSEEDAT LNLNAINLCP LPKPWKLSFS DATA SEQUENCE YGRALQASAL AAWGGKAANK EATQEAFMKR AMANCQAAKG QYVH 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 0.000 177.614 177.584 0.051 0.000 1.274 1 A CA 0.000 51.949 52.037 -0.147 0.000 0.836 1 A CB 0.000 18.805 19.000 -0.325 0.000 0.831 2 H N 2.063 121.179 119.070 0.078 0.000 2.689 2 H HA 0.561 5.117 4.556 -0.000 0.000 0.240 2 H C 1.731 177.202 175.328 0.238 0.000 1.561 2 H CA 1.064 57.180 56.048 0.114 0.000 1.600 2 H CB 0.342 30.163 29.762 0.099 0.000 1.620 2 H HN 0.717 nan 8.280 nan 0.000 0.865 3 R N -0.182 120.523 120.500 0.342 0.000 3.212 3 R HA -0.329 4.011 4.340 -0.000 0.000 0.670 3 R C 0.147 176.529 176.300 0.137 0.000 0.241 3 R CA 1.560 57.731 56.100 0.119 0.000 2.048 3 R CB -2.464 27.770 30.300 -0.111 0.000 0.722 3 R HN 0.762 nan 8.270 nan 0.000 0.666 4 F N 2.068 121.994 119.950 -0.040 0.000 2.216 4 F HA -0.135 4.392 4.527 -0.000 0.000 0.154 4 F C -1.073 174.668 175.800 -0.100 0.000 1.017 4 F CA 0.369 58.333 58.000 -0.059 0.000 0.773 4 F CB -1.549 37.419 39.000 -0.055 0.000 0.745 4 F HN 0.376 nan 8.300 nan 0.000 0.795 5 P HA 0.278 nan 4.420 nan 0.000 0.271 5 P C 0.441 177.735 177.300 -0.010 0.000 1.218 5 P CA 0.221 63.304 63.100 -0.028 0.000 0.780 5 P CB 1.477 33.148 31.700 -0.048 0.000 0.901 6 A N 3.302 126.109 122.820 -0.023 0.000 1.930 6 A HA 0.102 4.422 4.320 -0.000 0.000 0.215 6 A C 1.078 178.653 177.584 -0.016 0.000 1.176 6 A CA 1.001 53.042 52.037 0.006 0.000 0.632 6 A CB -0.398 18.632 19.000 0.050 0.000 0.819 6 A HN 0.549 nan 8.150 nan 0.000 0.445 7 L N -0.603 120.586 121.223 -0.057 0.000 2.393 7 L HA 0.389 4.729 4.340 -0.000 0.000 0.260 7 L C 0.203 177.006 176.870 -0.112 0.000 1.002 7 L CA -0.860 53.926 54.840 -0.091 0.000 0.818 7 L CB 2.271 44.235 42.059 -0.157 0.000 1.369 7 L HN 0.211 nan 8.230 nan 0.000 0.412 8 T N -2.463 112.035 114.554 -0.095 0.000 2.860 8 T HA 0.087 4.437 4.350 -0.000 0.000 0.299 8 T C 0.903 175.529 174.700 -0.123 0.000 1.045 8 T CA -0.595 61.451 62.100 -0.091 0.000 1.071 8 T CB 1.067 69.898 68.868 -0.061 0.000 0.985 8 T HN 0.519 nan 8.240 nan 0.000 0.537 9 Q N 0.572 120.314 119.800 -0.098 0.000 2.133 9 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 9 Q C 2.110 178.059 176.000 -0.085 0.000 0.991 9 Q CA 2.314 58.061 55.803 -0.094 0.000 0.867 9 Q CB -0.499 28.206 28.738 -0.056 0.000 0.911 9 Q HN 1.008 nan 8.270 nan 0.000 0.417 10 E N 0.386 120.548 120.200 -0.063 0.000 2.106 10 E HA -0.197 4.154 4.350 -0.000 0.000 0.192 10 E C 1.734 178.304 176.600 -0.050 0.000 0.984 10 E CA 0.926 57.299 56.400 -0.045 0.000 0.806 10 E CB 0.104 29.785 29.700 -0.031 0.000 0.750 10 E HN 0.488 nan 8.360 nan 0.000 0.458 11 Q N 0.324 120.081 119.800 -0.071 0.000 2.167 11 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 11 Q C 2.092 178.034 176.000 -0.097 0.000 0.970 11 Q CA 1.286 57.049 55.803 -0.067 0.000 0.855 11 Q CB 0.004 28.701 28.738 -0.068 0.000 0.911 11 Q HN 0.165 nan 8.270 nan 0.000 0.438 12 K N 1.056 121.331 120.400 -0.207 0.000 2.097 12 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 12 K C 2.049 178.647 176.600 -0.004 0.000 1.050 12 K CA 1.047 57.141 56.287 -0.321 0.000 0.938 12 K CB -0.031 32.051 32.500 -0.696 0.000 0.718 12 K HN 0.044 nan 8.250 nan 0.000 0.442 13 K N 1.658 122.053 120.400 -0.009 0.000 2.097 13 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 13 K C 2.086 178.715 176.600 0.049 0.000 1.049 13 K CA 1.606 57.917 56.287 0.040 0.000 0.933 13 K CB 0.071 32.579 32.500 0.014 0.000 0.717 13 K HN 0.166 nan 8.250 nan 0.000 0.442 14 E N 0.854 121.073 120.200 0.032 0.000 2.028 14 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 14 E C 2.154 178.790 176.600 0.060 0.000 0.988 14 E CA 1.050 57.472 56.400 0.036 0.000 0.799 14 E CB -0.113 29.600 29.700 0.022 0.000 0.755 14 E HN 0.360 nan 8.360 nan 0.000 0.447 15 L N 0.628 121.901 121.223 0.084 0.000 2.042 15 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 15 L C 2.893 179.838 176.870 0.125 0.000 1.076 15 L CA 1.252 56.164 54.840 0.120 0.000 0.749 15 L CB -0.667 41.499 42.059 0.179 0.000 0.893 15 L HN 0.171 nan 8.230 nan 0.000 0.432 16 S N -0.245 115.560 115.700 0.175 0.000 2.356 16 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 16 S C 1.874 176.502 174.600 0.047 0.000 1.032 16 S CA 1.569 59.834 58.200 0.108 0.000 1.005 16 S CB -0.133 63.153 63.200 0.143 0.000 0.867 16 S HN 0.448 nan 8.310 nan 0.000 0.449 17 E N 0.286 120.514 120.200 0.047 0.000 2.110 17 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 17 E C 2.050 178.656 176.600 0.010 0.000 0.988 17 E CA 1.340 57.753 56.400 0.022 0.000 0.804 17 E CB -0.236 29.477 29.700 0.022 0.000 0.745 17 E HN 0.552 nan 8.360 nan 0.000 0.458 18 I N 1.042 121.625 120.570 0.021 0.000 2.202 18 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 18 I C 2.574 178.672 176.117 -0.031 0.000 1.091 18 I CA 0.859 62.169 61.300 0.015 0.000 1.368 18 I CB -0.284 37.748 38.000 0.053 0.000 1.058 18 I HN 0.078 nan 8.210 nan 0.000 0.410 19 A N 0.256 123.054 122.820 -0.036 0.000 1.858 19 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 19 A C 2.231 179.755 177.584 -0.099 0.000 1.190 19 A CA 1.709 53.692 52.037 -0.089 0.000 0.617 19 A CB -0.741 18.218 19.000 -0.069 0.000 0.827 19 A HN 0.456 nan 8.150 nan 0.000 0.443 20 Q N 0.032 119.796 119.800 -0.059 0.000 2.135 20 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 20 Q C 2.447 178.407 176.000 -0.067 0.000 0.981 20 Q CA 1.931 57.699 55.803 -0.057 0.000 0.856 20 Q CB -0.305 28.414 28.738 -0.033 0.000 0.902 20 Q HN 0.875 nan 8.270 nan 0.000 0.425 21 S N 0.496 116.161 115.700 -0.058 0.000 2.382 21 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 21 S C 1.906 176.452 174.600 -0.091 0.000 1.027 21 S CA 0.851 59.017 58.200 -0.057 0.000 0.991 21 S CB -0.435 62.744 63.200 -0.035 0.000 0.823 21 S HN 0.336 nan 8.310 nan 0.000 0.469 22 I N 1.823 122.308 120.570 -0.142 0.000 2.361 22 I HA -0.075 4.095 4.170 -0.000 0.000 0.251 22 I C 1.799 177.791 176.117 -0.208 0.000 1.133 22 I CA 1.342 62.516 61.300 -0.210 0.000 1.413 22 I CB -0.199 37.592 38.000 -0.349 0.000 1.073 22 I HN 0.428 nan 8.210 nan 0.000 0.424 23 V N -2.870 116.940 119.914 -0.174 0.000 3.176 23 V HA 0.455 4.575 4.120 -0.000 0.000 0.332 23 V C 1.910 177.938 176.094 -0.110 0.000 1.414 23 V CA 0.249 62.444 62.300 -0.176 0.000 1.133 23 V CB -0.253 31.460 31.823 -0.183 0.000 1.088 23 V HN 0.154 nan 8.190 nan 0.000 0.473 24 A N 2.215 124.984 122.820 -0.085 0.000 1.892 24 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 24 A C 1.214 178.777 177.584 -0.036 0.000 1.188 24 A CA 2.417 54.423 52.037 -0.052 0.000 0.631 24 A CB -0.612 18.363 19.000 -0.041 0.000 0.822 24 A HN 0.762 nan 8.150 nan 0.000 0.447 25 N N -2.576 116.104 118.700 -0.034 0.000 2.703 25 N HA 0.448 5.188 4.740 -0.000 0.000 0.283 25 N C 0.309 175.821 175.510 0.005 0.000 1.851 25 N CA 0.488 53.533 53.050 -0.009 0.000 0.826 25 N CB 1.206 39.692 38.487 -0.001 0.000 1.239 25 N HN 0.546 nan 8.380 nan 0.000 0.495 26 G N 0.205 109.003 108.800 -0.004 0.000 2.179 26 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 26 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 26 G C 0.157 175.061 174.900 0.007 0.000 0.977 26 G CA 0.001 45.115 45.100 0.024 0.000 0.641 26 G HN 0.345 nan 8.290 nan 0.000 0.533 27 K N 0.558 120.929 120.400 -0.048 0.000 2.276 27 K HA 0.478 4.798 4.320 -0.000 0.000 0.259 27 K C 1.040 177.419 176.600 -0.368 0.000 1.001 27 K CA 0.446 56.671 56.287 -0.103 0.000 0.927 27 K CB 0.768 33.212 32.500 -0.093 0.000 0.969 27 K HN 0.341 nan 8.250 nan 0.000 0.490 28 G N 0.659 109.020 108.800 -0.731 0.000 3.251 28 G HA2 0.652 4.612 3.960 -0.000 0.000 0.248 28 G HA3 0.652 4.612 3.960 -0.000 0.000 0.248 28 G C -0.950 173.510 174.900 -0.733 0.000 1.320 28 G CA -0.822 43.369 45.100 -1.516 0.000 0.982 28 G HN 0.465 nan 8.290 nan 0.000 0.575 29 I N 0.461 120.656 120.570 -0.626 0.000 2.466 29 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 29 I C -1.139 175.061 176.117 0.138 0.000 1.026 29 I CA -0.725 60.482 61.300 -0.154 0.000 1.078 29 I CB 2.193 40.084 38.000 -0.181 0.000 1.249 29 I HN 0.244 nan 8.210 nan 0.000 0.429 30 L N 6.949 128.302 121.223 0.215 0.000 2.260 30 L HA 0.582 4.922 4.340 -0.000 0.000 0.289 30 L C 0.218 177.202 176.870 0.190 0.000 1.057 30 L CA -0.116 54.889 54.840 0.275 0.000 0.811 30 L CB 0.949 43.156 42.059 0.248 0.000 1.184 30 L HN 0.677 nan 8.230 nan 0.000 0.429 31 A N 5.116 128.052 122.820 0.193 0.000 2.798 31 A HA 0.640 4.960 4.320 -0.000 0.000 0.316 31 A C 0.788 178.443 177.584 0.120 0.000 1.506 31 A CA 0.122 52.249 52.037 0.150 0.000 1.162 31 A CB -0.285 18.807 19.000 0.154 0.000 1.138 31 A HN 1.070 nan 8.150 nan 0.000 0.532 32 A N 2.522 125.404 122.820 0.103 0.000 2.532 32 A HA 0.251 4.571 4.320 -0.000 0.000 0.273 32 A C 0.682 178.324 177.584 0.097 0.000 1.342 32 A CA 0.328 52.420 52.037 0.092 0.000 0.929 32 A CB -0.218 18.863 19.000 0.136 0.000 1.051 32 A HN 0.728 nan 8.150 nan 0.000 0.521 33 D N -0.139 120.315 120.400 0.089 0.000 2.706 33 D HA 0.091 4.731 4.640 -0.000 0.000 0.236 33 D C -0.531 175.796 176.300 0.045 0.000 1.231 33 D CA -0.206 53.863 54.000 0.116 0.000 0.828 33 D CB -0.196 40.670 40.800 0.109 0.000 1.015 33 D HN 0.324 nan 8.370 nan 0.000 0.484 34 E N 0.885 121.068 120.200 -0.027 0.000 2.415 34 E HA 0.126 4.476 4.350 -0.000 0.000 0.263 34 E C 0.638 176.989 176.600 -0.415 0.000 0.995 34 E CA -0.126 56.189 56.400 -0.141 0.000 0.915 34 E CB 0.768 30.415 29.700 -0.088 0.000 0.951 34 E HN 0.328 nan 8.360 nan 0.000 0.449 35 S N 1.408 116.774 115.700 -0.556 0.000 2.608 35 S HA 0.054 4.524 4.470 -0.000 0.000 0.261 35 S C 1.247 175.502 174.600 -0.575 0.000 1.314 35 S CA -0.830 56.785 58.200 -0.976 0.000 0.992 35 S CB 0.960 63.831 63.200 -0.549 0.000 0.935 35 S HN 0.298 nan 8.310 nan 0.000 0.564 36 V N 1.894 121.514 119.914 -0.490 0.000 2.392 36 V HA -0.077 4.043 4.120 -0.000 0.000 0.249 36 V C 2.628 178.645 176.094 -0.128 0.000 1.059 36 V CA 2.331 64.523 62.300 -0.180 0.000 1.051 36 V CB -1.816 29.987 31.823 -0.034 0.000 0.658 36 V HN 1.042 nan 8.190 nan 0.000 0.455 37 G N -0.386 108.333 108.800 -0.135 0.000 2.404 37 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 37 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 37 G C 1.691 176.535 174.900 -0.094 0.000 1.189 37 G CA 1.296 46.343 45.100 -0.089 0.000 0.789 37 G HN 0.453 nan 8.290 nan 0.000 0.533 38 T N 1.329 115.808 114.554 -0.124 0.000 2.684 38 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 38 T C 2.338 176.983 174.700 -0.091 0.000 1.036 38 T CA 1.644 63.682 62.100 -0.103 0.000 1.148 38 T CB -0.265 68.531 68.868 -0.121 0.000 0.863 38 T HN 0.108 nan 8.240 nan 0.000 0.436 39 M N 1.772 121.303 119.600 -0.115 0.000 2.106 39 M HA -0.032 4.448 4.480 -0.000 0.000 0.259 39 M C 2.391 178.660 176.300 -0.052 0.000 1.068 39 M CA 1.638 56.893 55.300 -0.076 0.000 1.100 39 M CB -1.342 31.211 32.600 -0.078 0.000 1.351 39 M HN 0.317 nan 8.290 nan 0.000 0.404 40 G N -0.432 108.339 108.800 -0.049 0.000 2.469 40 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 40 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 40 G C 1.474 176.352 174.900 -0.036 0.000 1.136 40 G CA 1.291 46.372 45.100 -0.032 0.000 0.759 40 G HN 0.493 nan 8.290 nan 0.000 0.562 41 N N 0.264 118.938 118.700 -0.044 0.000 2.188 41 N HA -0.024 4.716 4.740 -0.000 0.000 0.184 41 N C 2.366 177.851 175.510 -0.041 0.000 1.018 41 N CA 0.505 53.531 53.050 -0.040 0.000 0.858 41 N CB -0.212 38.250 38.487 -0.042 0.000 0.989 41 N HN 0.210 nan 8.380 nan 0.000 0.426 42 R N 0.696 121.167 120.500 -0.049 0.000 2.075 42 R HA 0.056 4.396 4.340 -0.000 0.000 0.232 42 R C 2.213 178.474 176.300 -0.064 0.000 1.126 42 R CA 0.464 56.530 56.100 -0.057 0.000 0.963 42 R CB -0.900 29.358 30.300 -0.069 0.000 0.858 42 R HN 0.308 nan 8.270 nan 0.000 0.435 43 L N 0.994 122.185 121.223 -0.053 0.000 2.131 43 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 43 L C 2.692 179.543 176.870 -0.033 0.000 1.092 43 L CA 1.036 55.856 54.840 -0.033 0.000 0.759 43 L CB -0.429 41.632 42.059 0.003 0.000 0.903 43 L HN 0.115 nan 8.230 nan 0.000 0.435 44 Q N 0.930 120.710 119.800 -0.032 0.000 2.061 44 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 44 Q C 2.197 178.175 176.000 -0.036 0.000 0.984 44 Q CA 1.765 57.549 55.803 -0.032 0.000 0.846 44 Q CB -0.205 28.517 28.738 -0.028 0.000 0.902 44 Q HN 0.257 nan 8.270 nan 0.000 0.421 45 R N -0.110 120.368 120.500 -0.037 0.000 2.119 45 R HA -0.140 4.200 4.340 -0.000 0.000 0.246 45 R C 1.895 178.171 176.300 -0.041 0.000 1.146 45 R CA 1.759 57.838 56.100 -0.035 0.000 0.962 45 R CB -0.611 29.668 30.300 -0.034 0.000 0.863 45 R HN 0.563 nan 8.270 nan 0.000 0.442 46 I N -1.695 118.845 120.570 -0.050 0.000 3.858 46 I HA 0.184 4.354 4.170 -0.000 0.000 0.325 46 I C -0.604 175.463 176.117 -0.083 0.000 1.403 46 I CA -0.215 61.047 61.300 -0.063 0.000 1.169 46 I CB 0.027 37.990 38.000 -0.063 0.000 1.077 46 I HN -0.053 nan 8.210 nan 0.000 0.403 47 K N 0.676 121.038 120.400 -0.063 0.000 3.156 47 K HA -0.123 4.197 4.320 -0.000 0.000 0.266 47 K C -0.498 176.055 176.600 -0.079 0.000 0.966 47 K CA 0.287 56.536 56.287 -0.063 0.000 0.719 47 K CB -1.417 31.046 32.500 -0.063 0.000 1.333 47 K HN 0.395 nan 8.250 nan 0.000 0.468 48 V N 0.752 120.623 119.914 -0.072 0.000 2.581 48 V HA 0.147 4.267 4.120 -0.000 0.000 0.303 48 V C 0.531 176.610 176.094 -0.024 0.000 1.041 48 V CA -0.779 61.474 62.300 -0.078 0.000 0.907 48 V CB 1.758 33.519 31.823 -0.102 0.000 0.994 48 V HN 0.291 nan 8.190 nan 0.000 0.442 49 E N 3.831 124.021 120.200 -0.017 0.000 2.376 49 E HA -0.004 4.346 4.350 -0.000 0.000 0.266 49 E C 0.222 176.839 176.600 0.028 0.000 1.009 49 E CA -0.076 56.325 56.400 0.003 0.000 0.902 49 E CB 0.410 30.111 29.700 0.001 0.000 0.972 49 E HN 0.721 nan 8.360 nan 0.000 0.439 50 N N 3.892 122.604 118.700 0.020 0.000 2.508 50 N HA 0.035 4.775 4.740 -0.000 0.000 0.253 50 N C -1.301 174.233 175.510 0.040 0.000 1.145 50 N CA 0.046 53.112 53.050 0.028 0.000 0.973 50 N CB 0.527 39.020 38.487 0.010 0.000 1.305 50 N HN 0.273 nan 8.380 nan 0.000 0.506 51 T N 1.635 116.225 114.554 0.061 0.000 2.876 51 T HA 0.072 4.422 4.350 -0.000 0.000 0.289 51 T C 1.063 175.817 174.700 0.089 0.000 1.014 51 T CA -0.577 61.564 62.100 0.069 0.000 0.986 51 T CB 2.099 71.010 68.868 0.071 0.000 1.021 51 T HN 0.523 nan 8.240 nan 0.000 0.458 52 E N 1.774 122.027 120.200 0.088 0.000 2.065 52 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 52 E C 1.645 178.316 176.600 0.118 0.000 1.016 52 E CA 2.045 58.509 56.400 0.107 0.000 0.818 52 E CB 0.098 29.862 29.700 0.107 0.000 0.749 52 E HN 0.695 nan 8.360 nan 0.000 0.453 53 E N 0.458 120.724 120.200 0.109 0.000 2.118 53 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 53 E C 1.770 178.467 176.600 0.161 0.000 0.992 53 E CA 1.760 58.233 56.400 0.122 0.000 0.804 53 E CB -0.102 29.660 29.700 0.102 0.000 0.741 53 E HN 0.246 nan 8.360 nan 0.000 0.458 54 N N 0.370 119.177 118.700 0.179 0.000 2.058 54 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 54 N C 1.768 177.410 175.510 0.220 0.000 1.037 54 N CA 1.435 54.658 53.050 0.289 0.000 0.848 54 N CB -0.312 38.345 38.487 0.283 0.000 1.021 54 N HN 0.221 nan 8.380 nan 0.000 0.422 55 R N 0.753 121.341 120.500 0.146 0.000 2.083 55 R HA -0.074 4.266 4.340 -0.000 0.000 0.237 55 R C 2.309 178.655 176.300 0.078 0.000 1.137 55 R CA 1.082 57.240 56.100 0.097 0.000 0.951 55 R CB -0.332 30.029 30.300 0.102 0.000 0.851 55 R HN 0.265 nan 8.270 nan 0.000 0.434 56 R N 1.277 121.857 120.500 0.133 0.000 2.083 56 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 56 R C 2.253 178.614 176.300 0.102 0.000 1.137 56 R CA 1.807 58.023 56.100 0.192 0.000 0.951 56 R CB -0.058 30.366 30.300 0.208 0.000 0.851 56 R HN 0.352 nan 8.270 nan 0.000 0.434 57 Q N -0.640 119.206 119.800 0.078 0.000 2.020 57 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 57 Q C 1.965 177.807 176.000 -0.264 0.000 0.982 57 Q CA 1.885 57.699 55.803 0.019 0.000 0.838 57 Q CB -0.294 28.566 28.738 0.203 0.000 0.899 57 Q HN 0.291 nan 8.270 nan 0.000 0.423 58 F N 1.537 121.078 119.950 -0.681 0.000 2.091 58 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 58 F C 2.073 177.388 175.800 -0.809 0.000 1.103 58 F CA 1.709 59.062 58.000 -1.078 0.000 1.228 58 F CB -0.107 38.249 39.000 -1.073 0.000 0.984 58 F HN -0.111 nan 8.300 nan 0.000 0.477 59 R N 0.033 120.022 120.500 -0.851 0.000 2.092 59 R HA -0.167 4.173 4.340 -0.000 0.000 0.231 59 R C 2.287 177.584 176.300 -1.672 0.000 1.119 59 R CA 1.444 56.712 56.100 -1.386 0.000 0.970 59 R CB -0.592 29.032 30.300 -1.127 0.000 0.864 59 R HN 0.448 nan 8.270 nan 0.000 0.440 60 E N 0.812 120.437 120.200 -0.959 0.000 2.204 60 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 60 E C 1.677 177.984 176.600 -0.488 0.000 0.990 60 E CA 0.942 56.999 56.400 -0.571 0.000 0.821 60 E CB 0.053 29.751 29.700 -0.004 0.000 0.750 60 E HN 0.360 nan 8.360 nan 0.000 0.477 61 I N 0.529 120.745 120.570 -0.591 0.000 2.406 61 I HA -0.227 3.943 4.170 -0.000 0.000 0.249 61 I C 2.198 178.038 176.117 -0.462 0.000 1.122 61 I CA 0.511 61.562 61.300 -0.416 0.000 1.431 61 I CB -0.023 37.706 38.000 -0.452 0.000 1.087 61 I HN 0.193 nan 8.210 nan 0.000 0.424 62 L N -0.148 120.573 121.223 -0.836 0.000 2.056 62 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 62 L C 2.285 178.949 176.870 -0.344 0.000 1.078 62 L CA 1.594 55.977 54.840 -0.761 0.000 0.749 62 L CB -0.631 40.689 42.059 -1.232 0.000 0.901 62 L HN 0.205 nan 8.230 nan 0.000 0.433 63 F N -0.384 119.332 119.950 -0.389 0.000 2.661 63 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 63 F C 2.389 178.126 175.800 -0.105 0.000 1.137 63 F CA 0.258 58.115 58.000 -0.238 0.000 1.454 63 F CB -0.322 38.494 39.000 -0.308 0.000 1.103 63 F HN 0.127 nan 8.300 nan 0.000 0.577 64 S N 0.068 115.771 115.700 0.005 0.000 2.605 64 S HA 0.133 4.603 4.470 -0.000 0.000 0.217 64 S C 0.733 175.364 174.600 0.052 0.000 0.958 64 S CA -0.183 58.044 58.200 0.045 0.000 0.919 64 S CB -1.460 61.754 63.200 0.023 0.000 0.780 64 S HN 0.142 nan 8.310 nan 0.000 0.507 65 V N -0.491 119.470 119.914 0.077 0.000 3.681 65 V HA 0.224 4.344 4.120 -0.000 0.000 0.298 65 V C 0.644 176.783 176.094 0.075 0.000 1.097 65 V CA -0.744 61.610 62.300 0.090 0.000 1.125 65 V CB -0.094 31.822 31.823 0.154 0.000 1.140 65 V HN 0.303 nan 8.190 nan 0.000 0.476 66 D N 0.705 121.139 120.400 0.057 0.000 2.472 66 D HA -0.019 4.621 4.640 -0.000 0.000 0.237 66 D C 1.452 177.779 176.300 0.045 0.000 1.141 66 D CA 0.976 55.002 54.000 0.043 0.000 0.875 66 D CB 1.417 42.234 40.800 0.030 0.000 1.192 66 D HN 0.978 nan 8.370 nan 0.000 0.450 67 S N 1.296 117.020 115.700 0.040 0.000 2.537 67 S HA -0.170 4.300 4.470 -0.000 0.000 0.240 67 S C 1.671 176.288 174.600 0.030 0.000 0.981 67 S CA 1.012 59.234 58.200 0.038 0.000 0.948 67 S CB -0.475 62.743 63.200 0.031 0.000 0.759 67 S HN 0.444 nan 8.310 nan 0.000 0.531 68 S N 0.943 116.656 115.700 0.022 0.000 2.555 68 S HA 0.067 4.537 4.470 -0.000 0.000 0.230 68 S C 1.471 176.076 174.600 0.009 0.000 0.978 68 S CA 0.455 58.664 58.200 0.014 0.000 0.934 68 S CB -0.793 62.412 63.200 0.009 0.000 0.766 68 S HN 0.523 nan 8.310 nan 0.000 0.533 69 I N 2.845 123.425 120.570 0.016 0.000 2.530 69 I HA -0.175 3.995 4.170 -0.000 0.000 0.257 69 I C 1.948 178.083 176.117 0.031 0.000 1.179 69 I CA 1.100 62.407 61.300 0.012 0.000 1.440 69 I CB -0.581 37.450 38.000 0.051 0.000 1.087 69 I HN 0.383 nan 8.210 nan 0.000 0.440 70 N N -0.137 118.583 118.700 0.032 0.000 2.322 70 N HA -0.266 4.474 4.740 -0.000 0.000 0.189 70 N C 1.519 177.041 175.510 0.020 0.000 1.012 70 N CA 1.111 54.177 53.050 0.027 0.000 0.880 70 N CB 0.001 38.500 38.487 0.019 0.000 0.967 70 N HN 0.599 nan 8.380 nan 0.000 0.439 71 Q N -1.274 118.538 119.800 0.019 0.000 2.398 71 Q HA 0.117 4.457 4.340 -0.000 0.000 0.204 71 Q C 1.229 177.248 176.000 0.032 0.000 0.932 71 Q CA 0.553 56.368 55.803 0.019 0.000 0.916 71 Q CB 0.665 29.412 28.738 0.016 0.000 1.024 71 Q HN 0.226 nan 8.270 nan 0.000 0.504 72 S N -0.311 115.414 115.700 0.042 0.000 2.641 72 S HA 0.178 4.648 4.470 -0.000 0.000 0.239 72 S C 0.464 175.144 174.600 0.134 0.000 1.081 72 S CA -0.103 58.153 58.200 0.093 0.000 0.904 72 S CB 0.810 64.051 63.200 0.069 0.000 0.803 72 S HN 0.102 nan 8.310 nan 0.000 0.510 73 I N 2.827 123.457 120.570 0.100 0.000 2.297 73 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 73 I C 1.379 177.511 176.117 0.024 0.000 1.033 73 I CA -0.104 61.256 61.300 0.101 0.000 1.253 73 I CB 0.346 38.449 38.000 0.170 0.000 1.396 73 I HN 0.259 nan 8.210 nan 0.000 0.476 74 G N 4.784 113.553 108.800 -0.051 0.000 2.683 74 G HA2 0.296 4.256 3.960 -0.000 0.000 0.213 74 G HA3 0.296 4.256 3.960 -0.000 0.000 0.213 74 G C 0.634 175.501 174.900 -0.054 0.000 1.142 74 G CA 0.226 45.284 45.100 -0.071 0.000 0.793 74 G HN 0.730 nan 8.290 nan 0.000 0.534 75 G N -1.071 107.707 108.800 -0.037 0.000 2.759 75 G HA2 0.470 4.430 3.960 -0.000 0.000 0.297 75 G HA3 0.470 4.430 3.960 -0.000 0.000 0.297 75 G C -1.973 173.008 174.900 0.136 0.000 1.434 75 G CA -0.354 44.771 45.100 0.042 0.000 0.980 75 G HN 0.282 nan 8.290 nan 0.000 0.531 76 V N 2.793 122.825 119.914 0.197 0.000 2.483 76 V HA 0.458 4.578 4.120 -0.000 0.000 0.297 76 V C -0.026 176.107 176.094 0.064 0.000 1.027 76 V CA -0.595 61.761 62.300 0.094 0.000 0.855 76 V CB 1.334 33.093 31.823 -0.106 0.000 0.995 76 V HN 0.680 nan 8.190 nan 0.000 0.424 77 I N 5.542 126.171 120.570 0.098 0.000 2.440 77 I HA 0.500 4.670 4.170 -0.000 0.000 0.294 77 I C -0.352 175.734 176.117 -0.051 0.000 0.995 77 I CA -0.294 60.996 61.300 -0.016 0.000 1.306 77 I CB 1.186 39.241 38.000 0.092 0.000 1.407 77 I HN 0.338 nan 8.210 nan 0.000 0.501 78 L N 4.499 125.647 121.223 -0.125 0.000 2.323 78 L HA 0.518 4.858 4.340 -0.000 0.000 0.265 78 L C -0.597 176.288 176.870 0.025 0.000 1.012 78 L CA -0.764 54.050 54.840 -0.044 0.000 0.820 78 L CB 2.110 44.084 42.059 -0.141 0.000 1.334 78 L HN 0.402 nan 8.230 nan 0.000 0.427 79 F N 0.276 120.207 119.950 -0.031 0.000 2.370 79 F HA 0.251 4.778 4.527 -0.000 0.000 0.324 79 F C 1.706 177.544 175.800 0.062 0.000 1.116 79 F CA 0.056 58.065 58.000 0.015 0.000 1.123 79 F CB 0.605 39.634 39.000 0.049 0.000 1.238 79 F HN 0.484 nan 8.300 nan 0.000 0.536 80 H N 2.390 120.781 119.070 -1.131 0.000 2.265 80 H HA -0.233 4.323 4.556 -0.000 0.000 0.293 80 H C 1.983 177.188 175.328 -0.205 0.000 1.089 80 H CA 2.693 58.408 56.048 -0.555 0.000 1.244 80 H CB -0.157 29.295 29.762 -0.517 0.000 1.355 80 H HN 0.871 nan 8.280 nan 0.000 0.485 81 E N -0.112 119.970 120.200 -0.197 0.000 2.065 81 E HA -0.198 4.152 4.350 -0.000 0.000 0.201 81 E C 2.004 178.697 176.600 0.153 0.000 1.016 81 E CA 2.330 58.812 56.400 0.136 0.000 0.818 81 E CB -0.358 29.521 29.700 0.297 0.000 0.749 81 E HN 0.412 nan 8.360 nan 0.000 0.453 82 T N 1.438 116.113 114.554 0.201 0.000 2.803 82 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 82 T C 1.745 176.510 174.700 0.107 0.000 1.052 82 T CA 1.212 63.462 62.100 0.251 0.000 1.136 82 T CB -0.334 68.712 68.868 0.296 0.000 0.864 82 T HN 0.194 nan 8.240 nan 0.000 0.467 83 L N 0.192 121.331 121.223 -0.140 0.000 2.353 83 L HA -0.000 4.340 4.340 -0.000 0.000 0.220 83 L C 0.962 177.448 176.870 -0.638 0.000 1.133 83 L CA 1.519 56.097 54.840 -0.436 0.000 0.798 83 L CB -0.489 41.157 42.059 -0.687 0.000 0.922 83 L HN 0.321 nan 8.230 nan 0.000 0.445 84 Y N -1.570 118.680 120.300 -0.083 0.000 2.557 84 Y HA 0.344 4.894 4.550 0.000 0.000 0.247 84 Y C 0.947 176.794 175.900 -0.088 0.000 1.164 84 Y CA -0.646 57.401 58.100 -0.087 0.000 1.218 84 Y CB 0.006 38.404 38.460 -0.104 0.000 1.210 84 Y HN 0.178 nan 8.280 nan 0.000 0.529 85 Q N 0.840 120.636 119.800 -0.007 0.000 2.317 85 Q HA 0.381 4.721 4.340 -0.000 0.000 0.229 85 Q C -0.504 175.098 176.000 -0.663 0.000 0.984 85 Q CA -0.347 55.336 55.803 -0.201 0.000 0.911 85 Q CB 1.269 29.983 28.738 -0.040 0.000 1.217 85 Q HN 0.151 nan 8.270 nan 0.000 0.501 86 K N 0.406 120.337 120.400 -0.782 0.000 2.350 86 K HA 0.218 4.538 4.320 -0.000 0.000 0.241 86 K C -1.101 174.996 176.600 -0.840 0.000 0.994 86 K CA -0.815 55.019 56.287 -0.755 0.000 0.839 86 K CB 1.135 33.453 32.500 -0.304 0.000 1.244 86 K HN 0.571 nan 8.250 nan 0.000 0.443 87 D N -0.762 119.413 120.400 -0.374 0.000 2.478 87 D HA -0.021 4.619 4.640 -0.000 0.000 0.269 87 D C 0.151 176.440 176.300 -0.019 0.000 1.232 87 D CA -0.626 53.368 54.000 -0.010 0.000 1.059 87 D CB 0.363 41.264 40.800 0.168 0.000 1.104 87 D HN 0.331 nan 8.370 nan 0.000 0.566 88 S N -1.317 114.414 115.700 0.052 0.000 3.305 88 S HA 0.034 4.504 4.470 -0.000 0.000 0.248 88 S C 0.492 175.106 174.600 0.024 0.000 1.288 88 S CA -0.087 58.134 58.200 0.034 0.000 1.249 88 S CB -0.667 62.565 63.200 0.054 0.000 1.116 88 S HN 0.501 nan 8.310 nan 0.000 0.465 89 Q N 0.299 120.102 119.800 0.005 0.000 1.859 89 Q HA 0.269 4.609 4.340 -0.000 0.000 0.180 89 Q C 0.931 176.925 176.000 -0.011 0.000 0.765 89 Q CA 0.675 56.482 55.803 0.006 0.000 0.888 89 Q CB 0.025 28.776 28.738 0.021 0.000 1.230 89 Q HN 0.885 nan 8.270 nan 0.000 0.402 90 G N 1.178 109.956 108.800 -0.037 0.000 2.162 90 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 90 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 90 G C 0.025 174.892 174.900 -0.055 0.000 0.976 90 G CA 0.588 45.657 45.100 -0.050 0.000 0.655 90 G HN 0.307 nan 8.290 nan 0.000 0.533 91 K N 0.234 120.606 120.400 -0.047 0.000 2.172 91 K HA 0.628 4.948 4.320 -0.000 0.000 0.276 91 K C 0.659 177.215 176.600 -0.073 0.000 1.013 91 K CA -0.841 55.428 56.287 -0.030 0.000 0.913 91 K CB 0.358 32.867 32.500 0.015 0.000 1.055 91 K HN 0.168 nan 8.250 nan 0.000 0.461 92 L N 5.505 126.691 121.223 -0.061 0.000 2.367 92 L HA 0.080 4.420 4.340 -0.000 0.000 0.275 92 L C 1.093 177.965 176.870 0.003 0.000 1.129 92 L CA -0.497 54.280 54.840 -0.105 0.000 0.839 92 L CB 0.250 42.264 42.059 -0.075 0.000 1.133 92 L HN 0.758 nan 8.230 nan 0.000 0.453 93 F N 2.299 122.250 119.950 0.001 0.000 2.087 93 F HA -0.278 4.249 4.527 -0.000 0.000 0.299 93 F C 2.491 178.218 175.800 -0.122 0.000 1.100 93 F CA 1.918 59.930 58.000 0.020 0.000 1.226 93 F CB -0.688 38.372 39.000 0.100 0.000 0.983 93 F HN 0.567 nan 8.300 nan 0.000 0.479 94 R N 0.037 120.561 120.500 0.040 0.000 2.105 94 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 94 R C 1.736 177.997 176.300 -0.065 0.000 1.135 94 R CA 1.820 57.859 56.100 -0.102 0.000 0.967 94 R CB -0.879 29.320 30.300 -0.168 0.000 0.861 94 R HN 0.224 nan 8.270 nan 0.000 0.442 95 N N 1.065 119.748 118.700 -0.028 0.000 2.216 95 N HA -0.014 4.726 4.740 -0.000 0.000 0.183 95 N C 1.931 177.447 175.510 0.009 0.000 1.017 95 N CA 1.129 54.171 53.050 -0.013 0.000 0.861 95 N CB -0.123 38.359 38.487 -0.009 0.000 0.986 95 N HN 0.252 nan 8.380 nan 0.000 0.428 96 I N 1.086 121.683 120.570 0.046 0.000 2.208 96 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 96 I C 1.973 178.102 176.117 0.021 0.000 1.097 96 I CA 1.017 62.355 61.300 0.062 0.000 1.363 96 I CB -0.179 37.910 38.000 0.149 0.000 1.051 96 I HN 0.084 nan 8.210 nan 0.000 0.413 97 L N 0.172 121.374 121.223 -0.035 0.000 2.027 97 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 97 L C 2.554 179.398 176.870 -0.042 0.000 1.074 97 L CA 1.365 56.158 54.840 -0.077 0.000 0.745 97 L CB -0.562 41.373 42.059 -0.206 0.000 0.898 97 L HN 0.114 nan 8.230 nan 0.000 0.433 98 K N 0.105 120.478 120.400 -0.045 0.000 2.152 98 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 98 K C 1.958 178.554 176.600 -0.007 0.000 1.048 98 K CA 1.421 57.694 56.287 -0.024 0.000 0.933 98 K CB 0.018 32.503 32.500 -0.024 0.000 0.721 98 K HN 0.394 nan 8.250 nan 0.000 0.447 99 E N 0.243 120.442 120.200 -0.001 0.000 2.150 99 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 99 E C 1.207 177.814 176.600 0.012 0.000 0.985 99 E CA 0.829 57.233 56.400 0.008 0.000 0.814 99 E CB 0.095 29.803 29.700 0.013 0.000 0.752 99 E HN 0.200 nan 8.360 nan 0.000 0.466 100 K N 0.038 120.446 120.400 0.014 0.000 2.569 100 K HA 0.029 4.349 4.320 -0.000 0.000 0.193 100 K C 0.776 177.386 176.600 0.016 0.000 1.026 100 K CA 0.450 56.749 56.287 0.020 0.000 1.093 100 K CB 0.300 32.818 32.500 0.030 0.000 0.849 100 K HN 0.247 nan 8.250 nan 0.000 0.509 101 G N 1.785 110.591 108.800 0.010 0.000 2.143 101 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 101 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 101 G C 0.081 174.986 174.900 0.008 0.000 0.991 101 G CA -0.157 44.948 45.100 0.009 0.000 0.689 101 G HN 0.281 nan 8.290 nan 0.000 0.522 102 I N 0.681 121.255 120.570 0.006 0.000 2.392 102 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 102 I C 0.869 176.996 176.117 0.017 0.000 0.985 102 I CA -1.177 60.129 61.300 0.009 0.000 1.221 102 I CB 1.721 39.721 38.000 -0.000 0.000 1.366 102 I HN -0.140 nan 8.210 nan 0.000 0.467 103 V N 6.733 126.680 119.914 0.055 0.000 2.649 103 V HA 0.187 4.307 4.120 -0.000 0.000 0.292 103 V C 0.261 176.454 176.094 0.165 0.000 1.055 103 V CA -0.496 61.875 62.300 0.119 0.000 1.023 103 V CB 1.596 33.531 31.823 0.187 0.000 0.992 103 V HN 0.390 nan 8.190 nan 0.000 0.480 104 V N 3.454 123.388 119.914 0.033 0.000 2.483 104 V HA 0.815 4.935 4.120 -0.000 0.000 0.295 104 V C 0.648 176.429 176.094 -0.521 0.000 1.035 104 V CA -0.023 62.181 62.300 -0.160 0.000 0.896 104 V CB 1.459 33.152 31.823 -0.217 0.000 0.986 104 V HN 1.035 nan 8.190 nan 0.000 0.447 105 G N 2.920 111.165 108.800 -0.926 0.000 2.600 105 G HA2 0.781 4.741 3.960 -0.000 0.000 0.303 105 G HA3 0.781 4.741 3.960 -0.000 0.000 0.303 105 G C -1.722 172.712 174.900 -0.776 0.000 1.253 105 G CA -0.594 43.505 45.100 -1.668 0.000 0.974 105 G HN 0.596 nan 8.290 nan 0.000 0.483 106 I N -0.692 119.510 120.570 -0.614 0.000 2.686 106 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 106 I C -0.263 175.710 176.117 -0.240 0.000 1.114 106 I CA -1.252 59.785 61.300 -0.438 0.000 1.038 106 I CB 2.228 39.796 38.000 -0.720 0.000 1.238 106 I HN 0.416 nan 8.210 nan 0.000 0.420 107 K N 6.558 126.882 120.400 -0.128 0.000 2.379 107 K HA 0.278 4.598 4.320 -0.000 0.000 0.284 107 K C -0.293 176.287 176.600 -0.033 0.000 1.044 107 K CA 0.016 56.287 56.287 -0.026 0.000 0.974 107 K CB 0.517 33.059 32.500 0.071 0.000 0.962 107 K HN 0.811 nan 8.250 nan 0.000 0.474 108 L N 2.930 124.158 121.223 0.008 0.000 2.638 108 L HA 0.083 4.423 4.340 -0.000 0.000 0.232 108 L C 0.380 177.240 176.870 -0.017 0.000 1.099 108 L CA -0.296 54.602 54.840 0.097 0.000 0.883 108 L CB 0.143 42.386 42.059 0.306 0.000 1.136 108 L HN 0.729 nan 8.230 nan 0.000 0.492 109 D N -1.013 119.203 120.400 -0.306 0.000 2.383 109 D HA 0.081 4.721 4.640 -0.000 0.000 0.248 109 D C 0.159 176.223 176.300 -0.393 0.000 1.170 109 D CA -0.373 53.142 54.000 -0.807 0.000 0.977 109 D CB 0.657 40.630 40.800 -1.378 0.000 1.120 109 D HN -0.044 nan 8.370 nan 0.000 0.481 110 Q N -0.144 119.393 119.800 -0.439 0.000 2.144 110 Q HA 0.385 4.725 4.340 -0.000 0.000 0.305 110 Q C -0.299 175.583 176.000 -0.196 0.000 0.876 110 Q CA -0.424 55.255 55.803 -0.206 0.000 1.130 110 Q CB 1.118 29.789 28.738 -0.112 0.000 1.267 110 Q HN 0.818 nan 8.270 nan 0.000 0.433 111 G N -0.302 108.343 108.800 -0.259 0.000 2.746 111 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.685 111 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.685 111 G C 0.077 174.884 174.900 -0.155 0.000 1.350 111 G CA -0.759 44.236 45.100 -0.174 0.000 0.837 111 G HN 0.378 nan 8.290 nan 0.000 0.564 112 G N -0.787 107.951 108.800 -0.103 0.000 2.653 112 G HA2 0.878 4.838 3.960 -0.000 0.000 0.265 112 G HA3 0.878 4.838 3.960 -0.000 0.000 0.265 112 G C 0.299 175.173 174.900 -0.043 0.000 1.237 112 G CA 0.750 45.809 45.100 -0.069 0.000 0.946 112 G HN 2.397 nan 8.290 nan 0.000 0.522 113 A N 0.194 123.001 122.820 -0.021 0.000 2.547 113 A HA 0.674 4.994 4.320 -0.000 0.000 0.298 113 A C -2.964 174.621 177.584 0.002 0.000 1.062 113 A CA -0.974 51.059 52.037 -0.007 0.000 0.748 113 A CB 1.704 20.705 19.000 0.002 0.000 1.288 113 A HN 0.542 nan 8.150 nan 0.000 0.396 114 P HA 0.215 nan 4.420 nan 0.000 0.268 114 P C -0.730 176.576 177.300 0.010 0.000 1.204 114 P CA -0.014 63.088 63.100 0.004 0.000 0.768 114 P CB 0.645 32.346 31.700 0.003 0.000 0.842 115 L N 3.505 124.735 121.223 0.011 0.000 2.268 115 L HA 0.356 4.696 4.340 -0.000 0.000 0.289 115 L C 0.936 177.814 176.870 0.013 0.000 1.064 115 L CA -0.746 54.103 54.840 0.015 0.000 0.824 115 L CB -0.224 41.845 42.059 0.017 0.000 1.202 115 L HN 0.446 nan 8.230 nan 0.000 0.433 116 A N 3.237 126.065 122.820 0.013 0.000 2.475 116 A HA 0.456 4.776 4.320 -0.000 0.000 0.239 116 A C 1.259 178.850 177.584 0.012 0.000 1.087 116 A CA 0.383 52.427 52.037 0.011 0.000 0.779 116 A CB -0.311 18.696 19.000 0.010 0.000 1.036 116 A HN 1.453 nan 8.150 nan 0.000 0.506 117 G N -0.048 108.758 108.800 0.011 0.000 2.273 117 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.280 117 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.280 117 G C 0.244 175.152 174.900 0.013 0.000 1.047 117 G CA 0.790 45.897 45.100 0.012 0.000 0.869 117 G HN 1.273 nan 8.290 nan 0.000 0.502 118 T N -1.002 113.559 114.554 0.013 0.000 2.865 118 T HA 0.517 4.867 4.350 -0.000 0.000 0.294 118 T C -0.203 174.505 174.700 0.013 0.000 1.119 118 T CA -0.285 61.824 62.100 0.014 0.000 1.007 118 T CB 1.312 70.189 68.868 0.014 0.000 1.225 118 T HN 0.304 nan 8.240 nan 0.000 0.515 119 N N 1.740 120.449 118.700 0.015 0.000 2.868 119 N HA 0.179 4.919 4.740 -0.000 0.000 0.252 119 N C -0.158 175.359 175.510 0.012 0.000 1.130 119 N CA -0.072 52.986 53.050 0.014 0.000 1.026 119 N CB -0.732 37.765 38.487 0.017 0.000 1.335 119 N HN 0.645 nan 8.380 nan 0.000 0.516 120 K N 0.117 120.523 120.400 0.009 0.000 3.209 120 K HA -0.237 4.083 4.320 -0.000 0.000 0.289 120 K C -0.673 175.931 176.600 0.005 0.000 1.191 120 K CA 0.864 57.155 56.287 0.006 0.000 0.851 120 K CB -1.291 31.212 32.500 0.006 0.000 1.242 120 K HN 0.687 nan 8.250 nan 0.000 0.480 121 E N 0.947 121.152 120.200 0.007 0.000 2.408 121 E HA 0.169 4.519 4.350 -0.000 0.000 0.259 121 E C 0.870 177.474 176.600 0.007 0.000 1.110 121 E CA 0.423 56.827 56.400 0.007 0.000 0.929 121 E CB 0.676 30.383 29.700 0.011 0.000 0.971 121 E HN 0.334 nan 8.360 nan 0.000 0.438 122 T N -1.109 113.449 114.554 0.006 0.000 2.883 122 T HA 0.637 4.987 4.350 -0.000 0.000 0.284 122 T C 0.004 174.715 174.700 0.019 0.000 1.041 122 T CA -0.804 61.300 62.100 0.007 0.000 1.007 122 T CB 1.768 70.633 68.868 -0.005 0.000 1.220 122 T HN 0.441 nan 8.240 nan 0.000 0.552 123 T N -0.206 114.362 114.554 0.024 0.000 2.693 123 T HA 0.730 5.080 4.350 -0.000 0.000 0.278 123 T C -1.194 173.527 174.700 0.034 0.000 0.994 123 T CA -0.620 61.512 62.100 0.053 0.000 1.033 123 T CB 0.887 69.798 68.868 0.072 0.000 1.342 123 T HN 0.569 nan 8.240 nan 0.000 0.538 124 I N 0.761 121.381 120.570 0.083 0.000 2.608 124 I HA 0.381 4.551 4.170 -0.000 0.000 0.295 124 I C -0.197 175.943 176.117 0.038 0.000 1.049 124 I CA -0.497 60.789 61.300 -0.022 0.000 1.063 124 I CB 2.239 40.211 38.000 -0.047 0.000 1.248 124 I HN 0.542 nan 8.210 nan 0.000 0.424 125 Q N 2.543 122.292 119.800 -0.086 0.000 2.193 125 Q HA 0.696 5.036 4.340 -0.000 0.000 0.246 125 Q C 0.508 176.436 176.000 -0.119 0.000 0.959 125 Q CA -0.110 55.686 55.803 -0.011 0.000 0.904 125 Q CB 1.602 30.317 28.738 -0.037 0.000 1.238 125 Q HN 0.959 nan 8.270 nan 0.000 0.469 126 G N -0.290 108.576 108.800 0.111 0.000 2.425 126 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.177 126 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.177 126 G C 0.606 175.710 174.900 0.340 0.000 0.999 126 G CA -0.263 44.927 45.100 0.150 0.000 0.723 126 G HN 0.507 nan 8.290 nan 0.000 0.491 127 L N 1.130 122.599 121.223 0.410 0.000 2.131 127 L HA 0.102 4.442 4.340 -0.000 0.000 0.210 127 L C 0.726 177.691 176.870 0.158 0.000 1.092 127 L CA 0.806 55.800 54.840 0.256 0.000 0.759 127 L CB -0.476 41.681 42.059 0.163 0.000 0.903 127 L HN 0.145 nan 8.230 nan 0.000 0.435 128 D N 0.806 121.284 120.400 0.129 0.000 2.458 128 D HA 0.147 4.787 4.640 -0.000 0.000 0.243 128 D C 1.307 177.649 176.300 0.069 0.000 1.146 128 D CA 1.167 55.214 54.000 0.078 0.000 0.877 128 D CB 0.881 41.714 40.800 0.054 0.000 1.176 128 D HN 0.282 nan 8.370 nan 0.000 0.461 129 G N 1.672 110.503 108.800 0.051 0.000 2.205 129 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.269 129 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.269 129 G C 1.063 175.998 174.900 0.059 0.000 0.977 129 G CA 0.706 45.828 45.100 0.037 0.000 0.652 129 G HN 0.515 nan 8.290 nan 0.000 0.539 130 L N 1.014 122.299 121.223 0.103 0.000 2.081 130 L HA 0.061 4.401 4.340 -0.000 0.000 0.212 130 L C 2.641 179.582 176.870 0.118 0.000 1.080 130 L CA 3.124 58.055 54.840 0.152 0.000 0.754 130 L CB -0.846 41.342 42.059 0.214 0.000 0.893 130 L HN 0.287 nan 8.230 nan 0.000 0.433 131 S N -0.701 115.045 115.700 0.077 0.000 2.343 131 S HA -0.186 4.284 4.470 -0.000 0.000 0.219 131 S C 1.738 176.361 174.600 0.038 0.000 1.033 131 S CA 1.440 59.674 58.200 0.057 0.000 1.014 131 S CB -0.207 63.017 63.200 0.040 0.000 0.915 131 S HN 0.627 nan 8.310 nan 0.000 0.435 132 E N 1.121 121.330 120.200 0.015 0.000 2.097 132 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 132 E C 2.163 178.734 176.600 -0.050 0.000 1.000 132 E CA 1.184 57.575 56.400 -0.015 0.000 0.804 132 E CB -0.250 29.433 29.700 -0.029 0.000 0.740 132 E HN 0.403 nan 8.360 nan 0.000 0.454 133 R N -0.238 120.232 120.500 -0.050 0.000 2.096 133 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 133 R C 2.324 178.570 176.300 -0.091 0.000 1.127 133 R CA 1.405 57.392 56.100 -0.188 0.000 0.968 133 R CB -0.599 29.632 30.300 -0.116 0.000 0.861 133 R HN 0.239 nan 8.270 nan 0.000 0.440 134 C N -0.028 119.347 119.300 0.125 0.000 2.440 134 C HA 0.001 4.461 4.460 -0.000 0.000 0.278 134 C C 2.871 177.946 174.990 0.142 0.000 1.295 134 C CA 0.548 59.705 59.018 0.232 0.000 1.738 134 C CB -0.944 26.906 27.740 0.183 0.000 1.987 134 C HN 0.604 nan 8.230 nan 0.000 0.492 135 A N 0.188 123.045 122.820 0.061 0.000 1.892 135 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 135 A C 2.102 179.702 177.584 0.027 0.000 1.188 135 A CA 2.354 54.412 52.037 0.036 0.000 0.631 135 A CB -0.701 18.306 19.000 0.013 0.000 0.822 135 A HN 0.557 nan 8.150 nan 0.000 0.447 136 Q N -1.344 118.439 119.800 -0.029 0.000 2.079 136 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 136 Q C 1.742 177.771 176.000 0.048 0.000 0.974 136 Q CA 1.892 57.668 55.803 -0.045 0.000 0.840 136 Q CB -0.585 28.052 28.738 -0.168 0.000 0.898 136 Q HN 0.696 nan 8.270 nan 0.000 0.430 137 Y N 0.243 120.582 120.300 0.065 0.000 2.200 137 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 137 Y C 2.217 178.117 175.900 0.001 0.000 1.137 137 Y CA 1.468 59.592 58.100 0.041 0.000 1.163 137 Y CB -0.531 37.951 38.460 0.037 0.000 0.988 137 Y HN 0.104 nan 8.280 nan 0.000 0.518 138 K N 0.684 121.189 120.400 0.174 0.000 2.103 138 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 138 K C 1.932 178.571 176.600 0.064 0.000 1.048 138 K CA 1.517 57.858 56.287 0.090 0.000 0.930 138 K CB -0.104 32.440 32.500 0.074 0.000 0.716 138 K HN 0.138 nan 8.250 nan 0.000 0.444 139 K N -0.164 120.276 120.400 0.067 0.000 2.103 139 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 139 K C 0.648 177.279 176.600 0.052 0.000 1.052 139 K CA 1.327 57.643 56.287 0.048 0.000 0.945 139 K CB 0.122 32.646 32.500 0.040 0.000 0.722 139 K HN 0.126 nan 8.250 nan 0.000 0.443 140 D N -0.928 119.520 120.400 0.080 0.000 2.319 140 D HA 0.077 4.717 4.640 -0.000 0.000 0.230 140 D C 0.718 177.016 176.300 -0.004 0.000 1.094 140 D CA 0.526 54.563 54.000 0.062 0.000 0.856 140 D CB 0.882 41.760 40.800 0.130 0.000 0.915 140 D HN 0.425 nan 8.370 nan 0.000 0.517 141 G N -0.708 108.091 108.800 -0.000 0.000 2.192 141 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.193 141 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.193 141 G C 0.328 175.195 174.900 -0.055 0.000 0.999 141 G CA -0.065 45.015 45.100 -0.034 0.000 0.659 141 G HN 0.240 nan 8.290 nan 0.000 0.503 142 V N 1.170 121.055 119.914 -0.049 0.000 2.785 142 V HA 0.506 4.626 4.120 -0.000 0.000 0.300 142 V C 0.689 176.751 176.094 -0.053 0.000 1.062 142 V CA 0.301 62.533 62.300 -0.114 0.000 1.029 142 V CB 1.697 33.415 31.823 -0.175 0.000 1.024 142 V HN 0.228 nan 8.190 nan 0.000 0.477 143 D N 1.042 121.412 120.400 -0.050 0.000 2.489 143 D HA 0.194 4.834 4.640 -0.000 0.000 0.231 143 D C -0.114 176.285 176.300 0.164 0.000 1.114 143 D CA 0.551 54.593 54.000 0.071 0.000 0.842 143 D CB 1.121 42.003 40.800 0.136 0.000 1.133 143 D HN 0.501 nan 8.370 nan 0.000 0.506 144 F N -0.323 119.619 119.950 -0.013 0.000 2.650 144 F HA 0.775 5.302 4.527 0.000 0.000 0.320 144 F C -0.145 175.665 175.800 0.017 0.000 1.091 144 F CA -1.133 56.869 58.000 0.003 0.000 0.962 144 F CB 1.376 40.372 39.000 -0.007 0.000 1.363 144 F HN -0.212 nan 8.300 nan 0.000 0.482 145 G N 0.642 109.546 108.800 0.174 0.000 2.658 145 G HA2 0.589 4.549 3.960 -0.000 0.000 0.292 145 G HA3 0.589 4.549 3.960 -0.000 0.000 0.292 145 G C -2.221 172.906 174.900 0.379 0.000 1.320 145 G CA -1.051 44.148 45.100 0.164 0.000 0.933 145 G HN 0.659 nan 8.290 nan 0.000 0.476 146 K N 0.271 120.847 120.400 0.292 0.000 2.443 146 K HA 0.350 4.670 4.320 -0.000 0.000 0.252 146 K C -2.076 174.562 176.600 0.062 0.000 0.933 146 K CA -0.775 55.652 56.287 0.232 0.000 0.792 146 K CB 2.360 34.948 32.500 0.148 0.000 1.185 146 K HN 0.580 nan 8.250 nan 0.000 0.425 147 W N 5.962 127.079 121.300 -0.305 0.000 2.756 147 W HA 0.341 5.001 4.660 -0.000 0.000 0.333 147 W C -1.320 175.049 176.519 -0.251 0.000 1.025 147 W CA -0.631 56.384 57.345 -0.550 0.000 1.246 147 W CB 1.150 29.782 29.460 -1.381 0.000 1.358 147 W HN 0.636 nan 8.180 nan 0.000 0.444 148 R N 4.404 124.819 120.500 -0.142 0.000 2.295 148 R HA 0.686 5.026 4.340 -0.000 0.000 0.324 148 R C -0.738 175.516 176.300 -0.077 0.000 0.968 148 R CA -0.183 55.889 56.100 -0.046 0.000 0.837 148 R CB 1.225 31.477 30.300 -0.081 0.000 1.133 148 R HN 0.390 nan 8.270 nan 0.000 0.450 149 A N 3.729 126.590 122.820 0.068 0.000 2.304 149 A HA 0.570 4.890 4.320 -0.000 0.000 0.301 149 A C -0.825 176.772 177.584 0.022 0.000 1.132 149 A CA -0.620 51.459 52.037 0.071 0.000 0.819 149 A CB 1.486 20.556 19.000 0.117 0.000 1.094 149 A HN 0.517 nan 8.150 nan 0.000 0.492 150 V N 2.753 122.673 119.914 0.009 0.000 2.540 150 V HA 0.526 4.646 4.120 -0.000 0.000 0.302 150 V C -0.568 175.528 176.094 0.003 0.000 1.035 150 V CA -0.247 62.052 62.300 -0.002 0.000 0.873 150 V CB 1.377 33.189 31.823 -0.018 0.000 0.992 150 V HN 0.768 nan 8.190 nan 0.000 0.428 151 L N 5.789 127.012 121.223 -0.000 0.000 2.401 151 L HA 0.757 5.097 4.340 -0.000 0.000 0.266 151 L C -0.135 176.725 176.870 -0.017 0.000 0.991 151 L CA -0.577 54.260 54.840 -0.005 0.000 0.818 151 L CB 2.106 44.163 42.059 -0.004 0.000 1.321 151 L HN 0.731 nan 8.230 nan 0.000 0.413 152 R N 2.346 122.834 120.500 -0.021 0.000 2.892 152 R HA 0.762 5.102 4.340 -0.000 0.000 0.265 152 R C -1.285 174.977 176.300 -0.062 0.000 1.025 152 R CA -0.851 55.229 56.100 -0.033 0.000 0.982 152 R CB 1.823 32.115 30.300 -0.012 0.000 1.185 152 R HN 0.470 nan 8.270 nan 0.000 0.484 153 I N 1.426 121.929 120.570 -0.112 0.000 2.312 153 I HA 0.597 4.767 4.170 -0.000 0.000 0.290 153 I C -0.221 175.862 176.117 -0.056 0.000 1.008 153 I CA -0.379 60.812 61.300 -0.181 0.000 1.226 153 I CB 1.455 39.138 38.000 -0.528 0.000 1.371 153 I HN 0.926 nan 8.210 nan 0.000 0.468 154 A N 4.756 127.573 122.820 -0.005 0.000 2.511 154 A HA 0.340 4.660 4.320 -0.000 0.000 0.293 154 A C -1.416 176.196 177.584 0.047 0.000 1.098 154 A CA -0.706 51.352 52.037 0.035 0.000 0.643 154 A CB 1.013 20.028 19.000 0.026 0.000 1.302 154 A HN 0.562 nan 8.150 nan 0.000 0.446 155 D N 1.252 121.680 120.400 0.047 0.000 2.487 155 D HA 0.169 4.809 4.640 -0.000 0.000 0.243 155 D C 0.466 176.789 176.300 0.038 0.000 1.154 155 D CA 1.342 55.369 54.000 0.045 0.000 0.876 155 D CB 0.260 41.081 40.800 0.035 0.000 1.161 155 D HN 0.509 nan 8.370 nan 0.000 0.478 156 Q N 0.499 120.324 119.800 0.042 0.000 2.468 156 Q HA -0.231 4.109 4.340 -0.000 0.000 0.256 156 Q C -0.452 175.570 176.000 0.036 0.000 0.984 156 Q CA 0.807 56.633 55.803 0.038 0.000 1.110 156 Q CB -2.664 26.091 28.738 0.029 0.000 1.527 156 Q HN 0.451 nan 8.270 nan 0.000 0.535 157 C N 0.445 119.766 119.300 0.035 0.000 2.634 157 C HA 0.662 5.122 4.460 -0.000 0.000 0.313 157 C C -2.183 172.820 174.990 0.023 0.000 1.198 157 C CA -1.525 57.508 59.018 0.024 0.000 1.605 157 C CB 1.932 29.678 27.740 0.011 0.000 2.196 157 C HN 0.121 nan 8.230 nan 0.000 0.486 158 P HA 0.261 nan 4.420 nan 0.000 0.292 158 P C -0.317 177.001 177.300 0.031 0.000 1.287 158 P CA 0.218 63.328 63.100 0.017 0.000 0.800 158 P CB 1.175 32.879 31.700 0.007 0.000 0.945 159 S N 1.379 117.095 115.700 0.026 0.000 2.603 159 S HA 0.101 4.571 4.470 -0.000 0.000 0.268 159 S C 1.477 176.093 174.600 0.027 0.000 1.317 159 S CA 0.075 58.292 58.200 0.028 0.000 1.012 159 S CB 0.091 63.305 63.200 0.024 0.000 0.926 159 S HN 0.467 nan 8.310 nan 0.000 0.539 160 S N 1.514 117.231 115.700 0.028 0.000 2.442 160 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 160 S C 1.625 176.236 174.600 0.019 0.000 1.007 160 S CA 0.800 59.014 58.200 0.023 0.000 0.965 160 S CB -0.793 62.421 63.200 0.023 0.000 0.773 160 S HN 0.737 nan 8.310 nan 0.000 0.504 161 L N 2.204 123.439 121.223 0.019 0.000 2.056 161 L HA 0.234 4.574 4.340 -0.000 0.000 0.207 161 L C 2.534 179.415 176.870 0.018 0.000 1.078 161 L CA 1.675 56.526 54.840 0.018 0.000 0.749 161 L CB -1.389 40.681 42.059 0.018 0.000 0.901 161 L HN 0.301 nan 8.230 nan 0.000 0.433 162 A N -0.379 122.453 122.820 0.018 0.000 1.930 162 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 162 A C 2.266 179.860 177.584 0.016 0.000 1.175 162 A CA 1.826 53.874 52.037 0.019 0.000 0.627 162 A CB -0.721 18.289 19.000 0.017 0.000 0.815 162 A HN 0.517 nan 8.150 nan 0.000 0.443 163 I N 0.118 120.696 120.570 0.013 0.000 2.233 163 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 163 I C 2.914 179.032 176.117 0.001 0.000 1.093 163 I CA 1.599 62.903 61.300 0.007 0.000 1.380 163 I CB -0.468 37.535 38.000 0.005 0.000 1.067 163 I HN 0.619 nan 8.210 nan 0.000 0.413 164 Q N 1.519 121.322 119.800 0.005 0.000 2.061 164 Q HA -0.310 4.030 4.340 -0.000 0.000 0.204 164 Q C 1.964 177.964 176.000 -0.000 0.000 0.984 164 Q CA 2.244 58.049 55.803 0.002 0.000 0.846 164 Q CB -0.429 28.314 28.738 0.009 0.000 0.902 164 Q HN 0.451 nan 8.270 nan 0.000 0.421 165 E N 1.247 121.453 120.200 0.010 0.000 2.077 165 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 165 E C 1.752 178.361 176.600 0.015 0.000 0.989 165 E CA 1.759 58.168 56.400 0.015 0.000 0.800 165 E CB -0.254 29.461 29.700 0.025 0.000 0.746 165 E HN 0.465 nan 8.360 nan 0.000 0.452 166 N N -0.043 118.670 118.700 0.021 0.000 2.244 166 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 166 N C 1.611 177.110 175.510 -0.017 0.000 1.016 166 N CA 1.244 54.317 53.050 0.037 0.000 0.866 166 N CB -0.166 38.351 38.487 0.050 0.000 0.980 166 N HN 0.319 nan 8.380 nan 0.000 0.430 167 A N 1.613 124.407 122.820 -0.045 0.000 1.898 167 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 167 A C 2.056 179.537 177.584 -0.171 0.000 1.181 167 A CA 1.008 52.983 52.037 -0.103 0.000 0.620 167 A CB -0.330 18.618 19.000 -0.087 0.000 0.819 167 A HN 0.251 nan 8.150 nan 0.000 0.442 168 N N 0.288 118.913 118.700 -0.126 0.000 2.216 168 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 168 N C 1.962 177.294 175.510 -0.296 0.000 1.017 168 N CA 1.284 54.218 53.050 -0.193 0.000 0.861 168 N CB -0.324 38.145 38.487 -0.030 0.000 0.986 168 N HN 0.460 nan 8.380 nan 0.000 0.428 169 A N 1.452 124.160 122.820 -0.186 0.000 1.902 169 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 169 A C 2.377 179.630 177.584 -0.552 0.000 1.181 169 A CA 0.886 52.772 52.037 -0.253 0.000 0.623 169 A CB -0.738 18.245 19.000 -0.029 0.000 0.818 169 A HN 0.178 nan 8.150 nan 0.000 0.443 170 L N -0.817 120.131 121.223 -0.458 0.000 2.083 170 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 170 L C 3.063 179.705 176.870 -0.380 0.000 1.083 170 L CA 1.089 55.634 54.840 -0.491 0.000 0.752 170 L CB -0.373 41.539 42.059 -0.245 0.000 0.899 170 L HN 0.450 nan 8.230 nan 0.000 0.433 171 A N -0.301 122.247 122.820 -0.453 0.000 1.873 171 A HA -0.164 4.155 4.320 -0.000 0.000 0.215 171 A C 2.346 179.599 177.584 -0.552 0.000 1.186 171 A CA 1.110 52.819 52.037 -0.547 0.000 0.616 171 A CB -0.385 18.177 19.000 -0.731 0.000 0.823 171 A HN 0.259 nan 8.150 nan 0.000 0.442 172 R N -1.193 118.973 120.500 -0.558 0.000 2.094 172 R HA -0.228 4.112 4.340 -0.000 0.000 0.239 172 R C 2.140 178.298 176.300 -0.237 0.000 1.137 172 R CA 1.936 57.866 56.100 -0.283 0.000 0.943 172 R CB -1.262 28.945 30.300 -0.154 0.000 0.850 172 R HN 0.792 nan 8.270 nan 0.000 0.433 173 Y N 1.314 121.321 120.300 -0.488 0.000 2.241 173 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 173 Y C 2.201 177.970 175.900 -0.219 0.000 1.166 173 Y CA 1.416 59.259 58.100 -0.428 0.000 1.203 173 Y CB -0.287 37.659 38.460 -0.857 0.000 0.977 173 Y HN 0.076 nan 8.280 nan 0.000 0.529 174 A N -0.714 121.708 122.820 -0.663 0.000 1.874 174 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 174 A C 2.469 179.854 177.584 -0.333 0.000 1.189 174 A CA 1.323 52.974 52.037 -0.644 0.000 0.615 174 A CB -1.324 17.452 19.000 -0.374 0.000 0.830 174 A HN 0.483 nan 8.150 nan 0.000 0.443 175 S N -0.434 115.136 115.700 -0.217 0.000 2.382 175 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 175 S C 1.801 176.354 174.600 -0.078 0.000 1.027 175 S CA 1.446 59.595 58.200 -0.084 0.000 0.991 175 S CB -0.452 62.737 63.200 -0.019 0.000 0.823 175 S HN 0.478 nan 8.310 nan 0.000 0.469 176 I N 0.388 120.889 120.570 -0.115 0.000 2.584 176 I HA -0.101 4.069 4.170 -0.000 0.000 0.255 176 I C 2.293 178.386 176.117 -0.040 0.000 1.145 176 I CA 0.367 61.641 61.300 -0.044 0.000 1.462 176 I CB -0.455 37.542 38.000 -0.006 0.000 1.102 176 I HN 0.405 nan 8.210 nan 0.000 0.433 177 C N 0.768 119.995 119.300 -0.121 0.000 2.432 177 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 177 C C 2.850 177.820 174.990 -0.034 0.000 1.249 177 C CA 0.842 59.812 59.018 -0.080 0.000 1.725 177 C CB -1.062 26.564 27.740 -0.188 0.000 2.028 177 C HN 0.520 nan 8.230 nan 0.000 0.477 178 Q N 0.008 119.775 119.800 -0.055 0.000 2.096 178 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 178 Q C 2.326 178.329 176.000 0.005 0.000 0.982 178 Q CA 1.211 57.011 55.803 -0.005 0.000 0.850 178 Q CB -0.355 28.396 28.738 0.022 0.000 0.901 178 Q HN 0.634 nan 8.270 nan 0.000 0.422 179 Q N 0.533 120.334 119.800 0.001 0.000 2.197 179 Q HA -0.091 4.249 4.340 -0.000 0.000 0.207 179 Q C 1.042 177.051 176.000 0.015 0.000 0.984 179 Q CA 1.060 56.868 55.803 0.009 0.000 0.869 179 Q CB -0.160 28.586 28.738 0.013 0.000 0.906 179 Q HN 0.428 nan 8.270 nan 0.000 0.426 180 N N -0.826 117.888 118.700 0.023 0.000 2.251 180 N HA 0.099 4.839 4.740 -0.000 0.000 0.217 180 N C 0.420 175.954 175.510 0.039 0.000 1.124 180 N CA 0.673 53.743 53.050 0.034 0.000 0.843 180 N CB 1.066 39.584 38.487 0.052 0.000 1.024 180 N HN 0.300 nan 8.380 nan 0.000 0.501 181 G N 1.155 109.975 108.800 0.033 0.000 2.179 181 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 181 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 181 G C -0.104 174.829 174.900 0.055 0.000 1.010 181 G CA 0.208 45.332 45.100 0.040 0.000 0.736 181 G HN 0.279 nan 8.290 nan 0.000 0.513 182 L N -0.164 121.094 121.223 0.059 0.000 2.325 182 L HA 0.621 4.961 4.340 -0.000 0.000 0.278 182 L C 0.718 177.637 176.870 0.081 0.000 1.023 182 L CA -1.315 53.572 54.840 0.079 0.000 0.811 182 L CB 2.015 44.121 42.059 0.078 0.000 1.249 182 L HN -0.094 nan 8.230 nan 0.000 0.431 183 V N 4.337 124.330 119.914 0.133 0.000 2.455 183 V HA 0.200 4.320 4.120 -0.000 0.000 0.273 183 V C -1.964 174.202 176.094 0.121 0.000 1.045 183 V CA -1.286 61.079 62.300 0.107 0.000 0.976 183 V CB 1.063 32.943 31.823 0.095 0.000 0.993 183 V HN 0.569 nan 8.190 nan 0.000 0.475 184 P HA 0.322 nan 4.420 nan 0.000 0.287 184 P C -0.413 176.961 177.300 0.123 0.000 1.281 184 P CA -0.233 62.871 63.100 0.006 0.000 0.781 184 P CB 0.666 32.150 31.700 -0.360 0.000 0.903 185 I N 3.840 124.577 120.570 0.278 0.000 2.347 185 I HA 0.072 4.242 4.170 -0.000 0.000 0.294 185 I C 0.339 176.612 176.117 0.259 0.000 1.090 185 I CA -0.576 60.846 61.300 0.204 0.000 1.314 185 I CB 0.651 38.772 38.000 0.200 0.000 1.423 185 I HN 0.006 nan 8.210 nan 0.000 0.503 186 V N 7.203 127.210 119.914 0.156 0.000 2.370 186 V HA 0.044 4.164 4.120 -0.000 0.000 0.257 186 V C 0.638 176.781 176.094 0.081 0.000 1.064 186 V CA -0.150 62.234 62.300 0.140 0.000 0.975 186 V CB 0.565 32.387 31.823 -0.002 0.000 1.067 186 V HN 0.688 nan 8.190 nan 0.000 0.485 187 E N 8.569 128.835 120.200 0.109 0.000 2.103 187 E HA 0.310 4.660 4.350 -0.000 0.000 0.254 187 E C -2.497 174.144 176.600 0.070 0.000 0.940 187 E CA -2.044 54.398 56.400 0.070 0.000 0.771 187 E CB 1.325 31.067 29.700 0.071 0.000 1.153 187 E HN 0.429 nan 8.360 nan 0.000 0.428 188 P HA 0.159 nan 4.420 nan 0.000 0.245 188 P C -0.874 176.444 177.300 0.031 0.000 1.740 188 P CA -0.221 62.897 63.100 0.031 0.000 1.125 188 P CB 0.236 31.936 31.700 -0.001 0.000 1.747 189 E N 2.686 122.906 120.200 0.033 0.000 2.223 189 E HA 0.203 4.553 4.350 -0.000 0.000 0.282 189 E C -0.690 175.921 176.600 0.019 0.000 1.046 189 E CA -0.696 55.723 56.400 0.032 0.000 0.857 189 E CB 0.784 30.501 29.700 0.028 0.000 1.055 189 E HN 0.062 nan 8.360 nan 0.000 0.409 190 V N 7.722 127.646 119.914 0.018 0.000 2.387 190 V HA 0.106 4.226 4.120 -0.000 0.000 0.260 190 V C 0.620 176.716 176.094 0.004 0.000 1.054 190 V CA -0.222 62.076 62.300 -0.003 0.000 0.967 190 V CB -0.330 31.483 31.823 -0.016 0.000 1.036 190 V HN 0.562 nan 8.190 nan 0.000 0.481 191 I N 4.779 125.349 120.570 -0.001 0.000 2.823 191 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 191 I C -1.439 174.700 176.117 0.037 0.000 1.091 191 I CA -1.703 59.600 61.300 0.004 0.000 1.365 191 I CB 0.722 38.715 38.000 -0.012 0.000 1.427 191 I HN 0.329 nan 8.210 nan 0.000 0.583 192 P HA 0.160 nan 4.420 nan 0.000 0.261 192 P C -0.377 176.971 177.300 0.079 0.000 1.268 192 P CA 0.044 63.191 63.100 0.077 0.000 0.833 192 P CB -0.120 31.579 31.700 -0.001 0.000 1.231 193 D N 0.834 121.257 120.400 0.038 0.000 2.548 193 D HA 0.328 4.968 4.640 -0.000 0.000 0.231 193 D C 1.364 177.730 176.300 0.110 0.000 1.142 193 D CA 2.158 56.181 54.000 0.038 0.000 0.866 193 D CB -0.109 40.702 40.800 0.018 0.000 1.190 193 D HN 0.243 nan 8.370 nan 0.000 0.469 194 G N 1.883 110.725 108.800 0.070 0.000 2.655 194 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.680 194 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.680 194 G C 0.286 175.147 174.900 -0.066 0.000 1.302 194 G CA -0.290 44.849 45.100 0.065 0.000 0.872 194 G HN 0.458 nan 8.290 nan 0.000 0.540 195 D N 0.010 120.401 120.400 -0.015 0.000 2.289 195 D HA 0.013 4.653 4.640 -0.000 0.000 0.207 195 D C 1.635 177.894 176.300 -0.068 0.000 0.966 195 D CA 1.123 55.102 54.000 -0.035 0.000 0.868 195 D CB -0.270 40.562 40.800 0.054 0.000 0.943 195 D HN 0.654 nan 8.370 nan 0.000 0.514 196 H N 0.310 119.412 119.070 0.053 0.000 2.889 196 H HA 0.071 4.627 4.556 -0.000 0.000 0.383 196 H C 0.195 175.578 175.328 0.091 0.000 1.433 196 H CA 0.235 56.336 56.048 0.088 0.000 1.461 196 H CB 0.166 29.914 29.762 -0.024 0.000 1.475 196 H HN 0.048 nan 8.280 nan 0.000 0.611 197 D N -0.289 120.268 120.400 0.262 0.000 2.567 197 D HA 0.074 4.714 4.640 -0.000 0.000 0.275 197 D C 1.323 177.712 176.300 0.149 0.000 1.195 197 D CA -0.809 53.304 54.000 0.189 0.000 1.087 197 D CB 0.557 41.494 40.800 0.228 0.000 1.165 197 D HN 0.441 nan 8.370 nan 0.000 0.609 198 L N -0.559 120.635 121.223 -0.050 0.000 2.072 198 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 198 L C 1.987 178.856 176.870 -0.001 0.000 1.079 198 L CA 1.676 56.386 54.840 -0.216 0.000 0.752 198 L CB -0.683 40.913 42.059 -0.771 0.000 0.906 198 L HN 0.602 nan 8.230 nan 0.000 0.436 199 E N -1.677 118.567 120.200 0.072 0.000 2.274 199 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 199 E C 1.725 178.436 176.600 0.185 0.000 0.996 199 E CA 0.606 57.073 56.400 0.111 0.000 0.840 199 E CB -0.007 29.753 29.700 0.100 0.000 0.772 199 E HN 0.635 nan 8.360 nan 0.000 0.491 200 H N -0.368 118.747 119.070 0.076 0.000 2.482 200 H HA -0.016 4.540 4.556 -0.000 0.000 0.286 200 H C 2.023 177.382 175.328 0.053 0.000 1.017 200 H CA 1.033 57.115 56.048 0.056 0.000 1.322 200 H CB -0.559 29.231 29.762 0.046 0.000 1.426 200 H HN 0.240 nan 8.280 nan 0.000 0.546 201 C N 0.334 119.714 119.300 0.134 0.000 2.464 201 C HA 0.017 4.477 4.460 -0.000 0.000 0.278 201 C C 2.649 177.678 174.990 0.065 0.000 1.375 201 C CA 1.061 60.082 59.018 0.005 0.000 1.761 201 C CB -0.971 26.802 27.740 0.055 0.000 1.944 201 C HN 0.695 nan 8.230 nan 0.000 0.509 202 Q N -1.085 118.780 119.800 0.109 0.000 2.079 202 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 202 Q C 2.060 178.148 176.000 0.147 0.000 0.974 202 Q CA 1.909 57.776 55.803 0.107 0.000 0.840 202 Q CB -0.537 28.255 28.738 0.090 0.000 0.898 202 Q HN 0.851 nan 8.270 nan 0.000 0.430 203 Y N 0.329 120.671 120.300 0.069 0.000 2.145 203 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 203 Y C 2.033 177.972 175.900 0.065 0.000 1.145 203 Y CA 1.695 59.840 58.100 0.075 0.000 1.148 203 Y CB -0.111 38.408 38.460 0.098 0.000 0.981 203 Y HN -0.049 nan 8.280 nan 0.000 0.507 204 V N -0.800 119.254 119.914 0.233 0.000 2.515 204 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 204 V C 2.153 178.250 176.094 0.005 0.000 1.058 204 V CA 2.291 64.646 62.300 0.091 0.000 1.064 204 V CB -0.849 31.001 31.823 0.044 0.000 0.675 204 V HN 0.462 nan 8.190 nan 0.000 0.461 205 T N -0.170 114.393 114.554 0.015 0.000 2.896 205 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 205 T C 1.763 176.465 174.700 0.004 0.000 1.050 205 T CA 1.381 63.489 62.100 0.013 0.000 1.140 205 T CB -0.119 68.768 68.868 0.031 0.000 0.877 205 T HN 0.636 nan 8.240 nan 0.000 0.457 206 E N 1.207 121.397 120.200 -0.018 0.000 2.072 206 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 206 E C 2.220 178.777 176.600 -0.072 0.000 0.985 206 E CA 0.793 57.171 56.400 -0.037 0.000 0.801 206 E CB -0.073 29.598 29.700 -0.048 0.000 0.750 206 E HN 0.370 nan 8.360 nan 0.000 0.452 207 K N 1.290 121.605 120.400 -0.142 0.000 2.026 207 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 207 K C 2.166 178.739 176.600 -0.045 0.000 1.048 207 K CA 1.276 57.491 56.287 -0.120 0.000 0.929 207 K CB -0.044 32.361 32.500 -0.157 0.000 0.713 207 K HN -0.020 nan 8.250 nan 0.000 0.439 208 V N 2.068 121.965 119.914 -0.027 0.000 2.287 208 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 208 V C 2.378 178.475 176.094 0.005 0.000 1.053 208 V CA 1.766 64.061 62.300 -0.009 0.000 1.027 208 V CB -0.413 31.408 31.823 -0.003 0.000 0.646 208 V HN 0.333 nan 8.190 nan 0.000 0.447 209 L N -0.179 121.066 121.223 0.035 0.000 2.109 209 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 209 L C 2.757 179.717 176.870 0.150 0.000 1.086 209 L CA 1.306 56.210 54.840 0.107 0.000 0.760 209 L CB -0.863 41.284 42.059 0.148 0.000 0.910 209 L HN 0.350 nan 8.230 nan 0.000 0.437 210 A N 0.470 123.339 122.820 0.083 0.000 1.883 210 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 210 A C 2.555 180.173 177.584 0.058 0.000 1.186 210 A CA 1.908 53.992 52.037 0.078 0.000 0.624 210 A CB -0.760 18.254 19.000 0.022 0.000 0.822 210 A HN 0.388 nan 8.150 nan 0.000 0.444 211 A N -0.658 122.171 122.820 0.016 0.000 1.933 211 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 211 A C 2.219 179.779 177.584 -0.039 0.000 1.175 211 A CA 1.789 53.823 52.037 -0.005 0.000 0.628 211 A CB -0.909 18.083 19.000 -0.013 0.000 0.814 211 A HN 0.416 nan 8.150 nan 0.000 0.444 212 V N -1.582 118.288 119.914 -0.073 0.000 2.343 212 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 212 V C 2.345 178.237 176.094 -0.337 0.000 1.051 212 V CA 2.011 64.175 62.300 -0.226 0.000 1.036 212 V CB -1.025 30.639 31.823 -0.267 0.000 0.654 212 V HN 0.664 nan 8.190 nan 0.000 0.451 213 Y N -0.278 120.007 120.300 -0.024 0.000 2.243 213 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 213 Y C 2.548 178.442 175.900 -0.011 0.000 1.124 213 Y CA 1.180 59.270 58.100 -0.018 0.000 1.159 213 Y CB -0.362 38.091 38.460 -0.011 0.000 1.008 213 Y HN 0.009 nan 8.280 nan 0.000 0.527 214 K N 0.906 121.362 120.400 0.094 0.000 2.077 214 K HA -0.240 4.080 4.320 -0.000 0.000 0.213 214 K C 2.181 178.794 176.600 0.023 0.000 1.051 214 K CA 1.695 58.012 56.287 0.049 0.000 0.929 214 K CB -0.812 31.706 32.500 0.029 0.000 0.715 214 K HN 0.333 nan 8.250 nan 0.000 0.451 215 A N 0.312 123.128 122.820 -0.006 0.000 1.898 215 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 215 A C 2.183 179.776 177.584 0.015 0.000 1.181 215 A CA 1.170 53.215 52.037 0.013 0.000 0.620 215 A CB -0.439 18.516 19.000 -0.076 0.000 0.819 215 A HN 0.236 nan 8.150 nan 0.000 0.442 216 L N 0.213 121.386 121.223 -0.083 0.000 2.093 216 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 216 L C 2.093 178.972 176.870 0.015 0.000 1.085 216 L CA 2.035 56.831 54.840 -0.073 0.000 0.755 216 L CB -1.393 40.573 42.059 -0.156 0.000 0.904 216 L HN 0.587 nan 8.230 nan 0.000 0.435 217 N N -0.548 118.174 118.700 0.038 0.000 2.069 217 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 217 N C 1.424 176.921 175.510 -0.022 0.000 1.031 217 N CA 1.585 54.663 53.050 0.045 0.000 0.852 217 N CB 0.070 38.592 38.487 0.059 0.000 1.018 217 N HN 0.279 nan 8.380 nan 0.000 0.423 218 D N -0.642 119.737 120.400 -0.036 0.000 2.178 218 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 218 D C 0.799 176.824 176.300 -0.459 0.000 0.980 218 D CA 1.092 54.990 54.000 -0.170 0.000 0.842 218 D CB -0.373 40.367 40.800 -0.100 0.000 0.948 218 D HN 0.538 nan 8.370 nan 0.000 0.472 219 H N -0.371 118.480 119.070 -0.364 0.000 2.538 219 H HA 0.065 4.621 4.556 -0.000 0.000 0.286 219 H C -0.030 175.096 175.328 -0.337 0.000 1.035 219 H CA 0.117 55.940 56.048 -0.375 0.000 1.169 219 H CB -0.172 29.474 29.762 -0.193 0.000 1.417 219 H HN 0.415 nan 8.280 nan 0.000 0.567 220 H N -2.066 117.046 119.070 0.070 0.000 2.884 220 H HA -0.146 4.410 4.556 -0.000 0.000 0.289 220 H C 0.270 175.645 175.328 0.078 0.000 1.142 220 H CA 0.141 56.224 56.048 0.059 0.000 1.158 220 H CB -1.927 27.858 29.762 0.038 0.000 1.325 220 H HN 0.053 nan 8.280 nan 0.000 0.366 221 V N 0.860 120.845 119.914 0.118 0.000 2.655 221 V HA -0.122 3.998 4.120 -0.000 0.000 0.300 221 V C 0.695 176.882 176.094 0.156 0.000 1.044 221 V CA 0.145 62.505 62.300 0.101 0.000 1.095 221 V CB 0.115 31.945 31.823 0.013 0.000 0.952 221 V HN 0.332 nan 8.190 nan 0.000 0.485 222 Y N 5.543 125.862 120.300 0.032 0.000 2.640 222 Y HA 0.217 4.767 4.550 -0.000 0.000 0.355 222 Y C 0.981 176.903 175.900 0.036 0.000 1.088 222 Y CA -0.475 57.645 58.100 0.034 0.000 1.443 222 Y CB -0.063 38.409 38.460 0.021 0.000 1.224 222 Y HN 0.615 nan 8.280 nan 0.000 0.516 223 L N 3.231 124.348 121.223 -0.177 0.000 2.079 223 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 223 L C 1.576 178.278 176.870 -0.280 0.000 1.081 223 L CA 1.492 56.241 54.840 -0.152 0.000 0.752 223 L CB -0.195 41.835 42.059 -0.049 0.000 0.896 223 L HN 0.518 nan 8.230 nan 0.000 0.433 224 E N 0.088 119.939 120.200 -0.581 0.000 2.401 224 E HA -0.084 4.266 4.350 -0.000 0.000 0.199 224 E C 1.295 177.665 176.600 -0.383 0.000 1.023 224 E CA 0.897 56.996 56.400 -0.502 0.000 0.859 224 E CB -0.167 29.174 29.700 -0.598 0.000 0.780 224 E HN 0.400 nan 8.360 nan 0.000 0.523 225 G N -0.149 108.415 108.800 -0.393 0.000 4.975 225 G HA2 0.342 4.302 3.960 -0.000 0.000 0.312 225 G HA3 0.342 4.302 3.960 -0.000 0.000 0.312 225 G C -0.427 174.463 174.900 -0.017 0.000 1.425 225 G CA -0.252 44.821 45.100 -0.045 0.000 1.076 225 G HN -0.010 nan 8.290 nan 0.000 0.586 226 T N -0.077 114.444 114.554 -0.055 0.000 2.821 226 T HA 0.643 4.993 4.350 -0.000 0.000 0.306 226 T C -1.228 173.444 174.700 -0.046 0.000 1.313 226 T CA -0.356 61.722 62.100 -0.035 0.000 1.012 226 T CB 1.835 70.687 68.868 -0.027 0.000 1.298 226 T HN 0.101 nan 8.240 nan 0.000 0.502 227 L N 1.569 122.767 121.223 -0.041 0.000 2.376 227 L HA 0.747 5.087 4.340 -0.000 0.000 0.258 227 L C -1.462 175.371 176.870 -0.062 0.000 1.013 227 L CA -1.127 53.663 54.840 -0.083 0.000 0.822 227 L CB 2.259 44.234 42.059 -0.139 0.000 1.388 227 L HN 0.449 nan 8.230 nan 0.000 0.413 228 L N 2.074 123.226 121.223 -0.118 0.000 2.346 228 L HA 0.469 4.809 4.340 -0.000 0.000 0.276 228 L C -0.526 176.239 176.870 -0.176 0.000 1.006 228 L CA -0.080 54.700 54.840 -0.100 0.000 0.817 228 L CB 1.375 43.374 42.059 -0.099 0.000 1.272 228 L HN 0.552 nan 8.230 nan 0.000 0.421 229 K N 6.991 127.329 120.400 -0.104 0.000 2.606 229 K HA 0.491 4.811 4.320 -0.000 0.000 0.196 229 K C -2.765 173.807 176.600 -0.046 0.000 1.048 229 K CA -1.521 54.703 56.287 -0.105 0.000 1.017 229 K CB 0.836 33.317 32.500 -0.032 0.000 1.413 229 K HN 0.407 nan 8.250 nan 0.000 0.568 230 P HA 0.135 nan 4.420 nan 0.000 0.284 230 P C -1.114 176.281 177.300 0.159 0.000 1.292 230 P CA -0.504 62.617 63.100 0.036 0.000 0.800 230 P CB 0.694 32.407 31.700 0.022 0.000 1.188 231 N N -0.833 117.958 118.700 0.151 0.000 2.513 231 N HA 0.315 5.055 4.740 -0.000 0.000 0.274 231 N C 0.419 176.049 175.510 0.199 0.000 1.189 231 N CA -0.597 52.553 53.050 0.167 0.000 0.975 231 N CB 0.050 38.590 38.487 0.088 0.000 1.157 231 N HN 0.275 nan 8.380 nan 0.000 0.465 232 M N 0.202 119.866 119.600 0.107 0.000 2.036 232 M HA 0.147 4.627 4.480 -0.000 0.000 0.276 232 M C -0.312 175.978 176.300 -0.017 0.000 1.262 232 M CA -0.656 54.611 55.300 -0.056 0.000 1.097 232 M CB 0.602 33.064 32.600 -0.229 0.000 1.386 232 M HN 0.284 nan 8.290 nan 0.000 0.482 233 V N 1.229 121.113 119.914 -0.050 0.000 2.334 233 V HA 0.367 4.487 4.120 -0.000 0.000 0.267 233 V C 0.185 176.238 176.094 -0.069 0.000 1.040 233 V CA -0.171 62.111 62.300 -0.029 0.000 0.866 233 V CB 0.302 32.115 31.823 -0.017 0.000 1.019 233 V HN 0.997 nan 8.190 nan 0.000 0.468 234 T N 2.465 116.990 114.554 -0.049 0.000 2.838 234 T HA 0.856 5.206 4.350 -0.000 0.000 0.292 234 T C -0.023 174.630 174.700 -0.078 0.000 1.113 234 T CA -0.252 61.785 62.100 -0.105 0.000 1.008 234 T CB 1.906 70.743 68.868 -0.051 0.000 1.259 234 T HN 0.774 nan 8.240 nan 0.000 0.520 235 A N 0.175 122.893 122.820 -0.170 0.000 2.327 235 A HA 0.710 5.030 4.320 -0.000 0.000 0.255 235 A C 0.989 178.484 177.584 -0.148 0.000 1.099 235 A CA -0.068 51.904 52.037 -0.108 0.000 0.801 235 A CB -0.774 18.232 19.000 0.009 0.000 1.062 235 A HN 1.389 nan 8.150 nan 0.000 0.496 236 G N -2.075 106.403 108.800 -0.537 0.000 2.572 236 G HA2 0.348 4.308 3.960 -0.000 0.000 0.261 236 G HA3 0.348 4.308 3.960 -0.000 0.000 0.261 236 G C 0.605 175.432 174.900 -0.123 0.000 1.197 236 G CA 0.058 44.834 45.100 -0.539 0.000 0.870 236 G HN 0.854 nan 8.290 nan 0.000 0.548 237 H N 0.968 119.951 119.070 -0.145 0.000 2.394 237 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 237 H C 2.549 177.838 175.328 -0.065 0.000 1.113 237 H CA 2.100 58.104 56.048 -0.073 0.000 1.277 237 H CB 0.095 29.831 29.762 -0.043 0.000 1.370 237 H HN 0.448 nan 8.280 nan 0.000 0.506 238 A N -1.119 121.710 122.820 0.016 0.000 2.308 238 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 238 A C 0.791 178.346 177.584 -0.049 0.000 1.216 238 A CA 0.106 52.128 52.037 -0.026 0.000 0.864 238 A CB -0.557 18.445 19.000 0.004 0.000 0.902 238 A HN 0.421 nan 8.150 nan 0.000 0.499 239 C N 1.480 120.740 119.300 -0.066 0.000 2.514 239 C HA 0.391 4.851 4.460 -0.000 0.000 0.392 239 C C 2.279 177.266 174.990 -0.005 0.000 1.294 239 C CA 0.491 59.493 59.018 -0.026 0.000 1.957 239 C CB -0.157 27.578 27.740 -0.007 0.000 2.541 239 C HN 0.671 nan 8.230 nan 0.000 0.569 240 T N 2.534 117.085 114.554 -0.005 0.000 2.904 240 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 240 T C 0.645 175.326 174.700 -0.033 0.000 1.059 240 T CA 0.789 62.876 62.100 -0.021 0.000 1.137 240 T CB -0.190 68.665 68.868 -0.022 0.000 0.879 240 T HN 0.804 nan 8.240 nan 0.000 0.467 241 K N 1.882 122.268 120.400 -0.024 0.000 2.414 241 K HA 0.228 4.548 4.320 -0.000 0.000 0.272 241 K C -0.140 176.379 176.600 -0.136 0.000 0.993 241 K CA -0.181 56.024 56.287 -0.137 0.000 0.964 241 K CB 0.388 32.750 32.500 -0.232 0.000 0.925 241 K HN 0.061 nan 8.250 nan 0.000 0.487 242 K N 2.874 123.099 120.400 -0.291 0.000 2.213 242 K HA 0.301 4.621 4.320 -0.000 0.000 0.270 242 K C -0.718 175.679 176.600 -0.339 0.000 1.002 242 K CA -0.356 55.819 56.287 -0.187 0.000 0.868 242 K CB 0.830 33.258 32.500 -0.120 0.000 1.093 242 K HN 0.438 nan 8.250 nan 0.000 0.454 243 Y N -0.571 119.727 120.300 -0.002 0.000 2.753 243 Y HA 0.390 4.940 4.550 -0.000 0.000 0.324 243 Y C 0.889 176.793 175.900 0.006 0.000 1.147 243 Y CA -0.698 57.405 58.100 0.005 0.000 1.173 243 Y CB 1.875 40.340 38.460 0.008 0.000 1.361 243 Y HN 0.364 nan 8.280 nan 0.000 0.545 244 T N 1.015 115.693 114.554 0.207 0.000 2.950 244 T HA 0.275 4.625 4.350 -0.000 0.000 0.288 244 T C -2.071 172.684 174.700 0.091 0.000 1.035 244 T CA -2.081 60.087 62.100 0.114 0.000 1.028 244 T CB 1.425 70.347 68.868 0.089 0.000 1.109 244 T HN 0.292 nan 8.240 nan 0.000 0.514 245 P HA -0.093 nan 4.420 nan 0.000 0.216 245 P C 0.872 178.189 177.300 0.029 0.000 1.150 245 P CA 1.117 64.236 63.100 0.033 0.000 0.843 245 P CB 0.287 32.011 31.700 0.040 0.000 0.787 246 E N -0.672 119.557 120.200 0.049 0.000 2.028 246 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 246 E C 2.145 178.772 176.600 0.044 0.000 0.988 246 E CA 1.242 57.668 56.400 0.044 0.000 0.799 246 E CB -0.852 28.878 29.700 0.050 0.000 0.755 246 E HN 0.354 nan 8.360 nan 0.000 0.447 247 Q N 0.037 119.880 119.800 0.072 0.000 2.061 247 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 247 Q C 2.279 178.295 176.000 0.026 0.000 0.984 247 Q CA 1.574 57.430 55.803 0.089 0.000 0.846 247 Q CB -0.231 28.631 28.738 0.206 0.000 0.902 247 Q HN 0.145 nan 8.270 nan 0.000 0.421 248 V N 0.896 120.811 119.914 0.002 0.000 2.407 248 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 248 V C 2.221 178.279 176.094 -0.061 0.000 1.055 248 V CA 1.808 64.073 62.300 -0.059 0.000 1.049 248 V CB -0.906 30.882 31.823 -0.058 0.000 0.662 248 V HN 0.425 nan 8.190 nan 0.000 0.455 249 A N -0.648 122.150 122.820 -0.036 0.000 1.898 249 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 249 A C 2.147 179.720 177.584 -0.019 0.000 1.181 249 A CA 2.310 54.323 52.037 -0.040 0.000 0.620 249 A CB -0.463 18.529 19.000 -0.014 0.000 0.819 249 A HN 0.505 nan 8.150 nan 0.000 0.442 250 M N -0.147 119.451 119.600 -0.003 0.000 2.200 250 M HA 0.126 4.606 4.480 -0.000 0.000 0.265 250 M C 2.036 178.336 176.300 0.000 0.000 1.066 250 M CA 1.664 56.964 55.300 0.000 0.000 1.127 250 M CB -0.296 32.312 32.600 0.013 0.000 1.379 250 M HN 0.314 nan 8.290 nan 0.000 0.420 251 A N -1.164 121.655 122.820 -0.002 0.000 2.015 251 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 251 A C 2.097 179.688 177.584 0.011 0.000 1.163 251 A CA 1.956 53.996 52.037 0.006 0.000 0.646 251 A CB -1.137 17.850 19.000 -0.020 0.000 0.806 251 A HN 0.556 nan 8.150 nan 0.000 0.448 252 T N -0.702 113.845 114.554 -0.011 0.000 2.770 252 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 252 T C 1.865 176.601 174.700 0.060 0.000 1.039 252 T CA 1.557 63.657 62.100 0.001 0.000 1.142 252 T CB -0.258 68.553 68.868 -0.095 0.000 0.868 252 T HN 0.138 nan 8.240 nan 0.000 0.435 253 V N 1.633 121.581 119.914 0.056 0.000 2.548 253 V HA -0.132 3.988 4.120 -0.000 0.000 0.249 253 V C 2.744 178.883 176.094 0.075 0.000 1.055 253 V CA 1.719 64.082 62.300 0.105 0.000 1.065 253 V CB -1.013 30.865 31.823 0.091 0.000 0.681 253 V HN 0.528 nan 8.190 nan 0.000 0.462 254 T N 0.703 115.264 114.554 0.011 0.000 2.708 254 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 254 T C 2.111 176.939 174.700 0.214 0.000 1.037 254 T CA 1.699 63.826 62.100 0.045 0.000 1.146 254 T CB -0.450 68.444 68.868 0.044 0.000 0.865 254 T HN 0.558 nan 8.240 nan 0.000 0.435 255 A N 1.102 124.002 122.820 0.133 0.000 1.940 255 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 255 A C 2.265 179.936 177.584 0.145 0.000 1.176 255 A CA 1.264 53.375 52.037 0.124 0.000 0.631 255 A CB -0.789 18.259 19.000 0.079 0.000 0.814 255 A HN 0.498 nan 8.150 nan 0.000 0.446 256 L N -0.713 120.600 121.223 0.150 0.000 2.270 256 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 256 L C 2.556 179.584 176.870 0.263 0.000 1.104 256 L CA 1.064 55.944 54.840 0.067 0.000 0.804 256 L CB -0.590 41.382 42.059 -0.146 0.000 0.937 256 L HN 0.726 nan 8.230 nan 0.000 0.450 257 H N 0.126 119.361 119.070 0.274 0.000 2.502 257 H HA 0.032 4.588 4.556 -0.000 0.000 0.283 257 H C 1.816 177.250 175.328 0.176 0.000 1.015 257 H CA 0.552 56.819 56.048 0.364 0.000 1.298 257 H CB 0.008 29.945 29.762 0.290 0.000 1.411 257 H HN 0.178 nan 8.280 nan 0.000 0.556 258 R N 0.580 121.157 120.500 0.128 0.000 2.161 258 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 258 R C 1.690 177.991 176.300 0.001 0.000 1.055 258 R CA 1.485 57.570 56.100 -0.025 0.000 0.996 258 R CB -0.401 29.921 30.300 0.037 0.000 0.901 258 R HN 0.630 nan 8.270 nan 0.000 0.456 259 T N -3.342 111.237 114.554 0.041 0.000 2.958 259 T HA 0.205 4.555 4.350 -0.000 0.000 0.256 259 T C 0.658 175.297 174.700 -0.102 0.000 0.983 259 T CA -0.266 61.836 62.100 0.004 0.000 0.924 259 T CB 0.252 69.146 68.868 0.044 0.000 1.136 259 T HN -0.167 nan 8.240 nan 0.000 0.506 260 V N 4.278 124.129 119.914 -0.105 0.000 2.368 260 V HA 0.380 4.500 4.120 -0.000 0.000 0.266 260 V C -2.470 173.581 176.094 -0.071 0.000 1.045 260 V CA -2.147 59.941 62.300 -0.352 0.000 0.899 260 V CB 0.614 32.187 31.823 -0.417 0.000 1.006 260 V HN 0.232 nan 8.190 nan 0.000 0.470 261 P HA 0.050 nan 4.420 nan 0.000 0.264 261 P C 0.717 178.068 177.300 0.084 0.000 1.183 261 P CA 0.088 63.133 63.100 -0.091 0.000 0.763 261 P CB 0.729 32.335 31.700 -0.158 0.000 0.807 262 A N 3.630 126.437 122.820 -0.021 0.000 2.225 262 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 262 A C 1.966 179.518 177.584 -0.053 0.000 1.164 262 A CA 1.698 53.639 52.037 -0.159 0.000 0.710 262 A CB -1.192 17.670 19.000 -0.230 0.000 0.780 262 A HN 0.567 nan 8.150 nan 0.000 0.473 263 A N -0.653 122.151 122.820 -0.027 0.000 2.119 263 A HA 0.307 4.627 4.320 -0.000 0.000 0.216 263 A C 0.929 178.499 177.584 -0.023 0.000 1.152 263 A CA 0.388 52.395 52.037 -0.049 0.000 0.708 263 A CB -0.330 18.623 19.000 -0.078 0.000 0.805 263 A HN 0.252 nan 8.150 nan 0.000 0.460 264 V N 2.338 122.284 119.914 0.053 0.000 2.479 264 V HA 0.079 4.199 4.120 -0.000 0.000 0.281 264 V C -1.094 175.070 176.094 0.117 0.000 1.031 264 V CA -0.613 61.718 62.300 0.052 0.000 1.038 264 V CB 1.101 32.943 31.823 0.033 0.000 0.981 264 V HN 0.368 nan 8.190 nan 0.000 0.478 265 P HA 0.110 nan 4.420 nan 0.000 0.227 265 P C 0.561 177.889 177.300 0.046 0.000 1.161 265 P CA 0.826 63.945 63.100 0.032 0.000 0.788 265 P CB 0.555 32.237 31.700 -0.029 0.000 0.822 266 G N -0.178 108.609 108.800 -0.022 0.000 2.760 266 G HA2 0.535 4.495 3.960 -0.000 0.000 0.296 266 G HA3 0.535 4.495 3.960 -0.000 0.000 0.296 266 G C -1.542 173.228 174.900 -0.216 0.000 1.427 266 G CA -0.386 44.660 45.100 -0.091 0.000 1.109 266 G HN -0.056 nan 8.290 nan 0.000 0.553 267 I N 1.274 121.652 120.570 -0.319 0.000 2.339 267 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 267 I C -0.410 175.339 176.117 -0.613 0.000 0.994 267 I CA -0.541 60.434 61.300 -0.540 0.000 1.191 267 I CB 1.734 39.279 38.000 -0.758 0.000 1.343 267 I HN 0.309 nan 8.210 nan 0.000 0.458 268 C N 6.975 125.942 119.300 -0.555 0.000 2.321 268 C HA 0.450 4.910 4.460 -0.000 0.000 0.323 268 C C 0.056 174.833 174.990 -0.356 0.000 1.191 268 C CA -0.782 57.968 59.018 -0.447 0.000 1.455 268 C CB -0.502 27.035 27.740 -0.339 0.000 2.083 268 C HN 0.453 nan 8.230 nan 0.000 0.442 269 F N 3.667 123.559 119.950 -0.097 0.000 2.429 269 F HA 0.444 4.971 4.527 -0.000 0.000 0.348 269 F C 0.720 176.590 175.800 0.117 0.000 1.109 269 F CA -0.825 57.186 58.000 0.018 0.000 1.232 269 F CB 0.500 39.555 39.000 0.091 0.000 1.157 269 F HN 0.463 nan 8.300 nan 0.000 0.564 270 L N 0.490 121.922 121.223 0.349 0.000 2.436 270 L HA 0.452 4.792 4.340 -0.000 0.000 0.265 270 L C 0.763 177.872 176.870 0.398 0.000 1.168 270 L CA 0.086 55.123 54.840 0.329 0.000 0.815 270 L CB 0.877 43.049 42.059 0.188 0.000 1.109 270 L HN 0.663 nan 8.230 nan 0.000 0.462 271 S N -0.234 115.641 115.700 0.292 0.000 2.505 271 S HA 0.289 4.759 4.470 -0.000 0.000 0.216 271 S C 1.156 175.749 174.600 -0.011 0.000 1.018 271 S CA 0.073 58.285 58.200 0.021 0.000 0.911 271 S CB -0.686 62.241 63.200 -0.455 0.000 0.818 271 S HN 1.533 nan 8.310 nan 0.000 0.497 272 G N 1.523 110.338 108.800 0.025 0.000 2.203 272 G HA2 0.186 4.146 3.960 -0.000 0.000 0.227 272 G HA3 0.186 4.146 3.960 -0.000 0.000 0.227 272 G C 1.133 176.009 174.900 -0.040 0.000 0.477 272 G CA 0.177 45.276 45.100 -0.003 0.000 1.025 272 G HN 1.741 nan 8.290 nan 0.000 0.388 273 G N 1.197 109.967 108.800 -0.050 0.000 2.205 273 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.261 273 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.261 273 G C 0.658 175.546 174.900 -0.019 0.000 0.980 273 G CA 0.980 46.052 45.100 -0.047 0.000 0.632 273 G HN 0.981 nan 8.290 nan 0.000 0.533 274 M N 1.932 121.499 119.600 -0.055 0.000 2.255 274 M HA 0.446 4.926 4.480 -0.000 0.000 0.336 274 M C 1.499 177.750 176.300 -0.082 0.000 1.135 274 M CA 0.223 55.488 55.300 -0.057 0.000 1.145 274 M CB 1.047 33.585 32.600 -0.102 0.000 1.473 274 M HN 0.546 nan 8.290 nan 0.000 0.462 275 S N 1.172 116.835 115.700 -0.061 0.000 2.560 275 S HA -0.017 4.453 4.470 -0.000 0.000 0.276 275 S C 0.695 175.221 174.600 -0.124 0.000 1.350 275 S CA -0.225 57.933 58.200 -0.069 0.000 1.024 275 S CB 0.419 63.593 63.200 -0.044 0.000 0.864 275 S HN 0.785 nan 8.310 nan 0.000 0.536 276 E N 0.828 120.961 120.200 -0.110 0.000 2.070 276 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 276 E C 1.923 178.422 176.600 -0.168 0.000 1.004 276 E CA 1.628 57.937 56.400 -0.152 0.000 0.805 276 E CB -0.213 29.425 29.700 -0.102 0.000 0.744 276 E HN 0.850 nan 8.360 nan 0.000 0.451 277 E N 1.082 121.216 120.200 -0.109 0.000 2.077 277 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 277 E C 1.506 178.022 176.600 -0.139 0.000 0.989 277 E CA 1.376 57.707 56.400 -0.114 0.000 0.800 277 E CB -0.085 29.598 29.700 -0.029 0.000 0.746 277 E HN 0.131 nan 8.360 nan 0.000 0.452 278 D N -0.244 120.094 120.400 -0.104 0.000 2.178 278 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 278 D C 1.674 177.895 176.300 -0.131 0.000 0.980 278 D CA 1.336 55.281 54.000 -0.092 0.000 0.842 278 D CB -0.378 40.388 40.800 -0.057 0.000 0.948 278 D HN 0.312 nan 8.370 nan 0.000 0.472 279 A N 0.180 122.878 122.820 -0.203 0.000 1.877 279 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 279 A C 2.359 179.842 177.584 -0.169 0.000 1.186 279 A CA 2.090 53.965 52.037 -0.270 0.000 0.620 279 A CB -0.877 17.747 19.000 -0.627 0.000 0.822 279 A HN 0.227 nan 8.150 nan 0.000 0.443 280 T N 0.678 115.084 114.554 -0.246 0.000 2.777 280 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 280 T C 1.830 176.369 174.700 -0.268 0.000 1.040 280 T CA 1.381 63.289 62.100 -0.320 0.000 1.141 280 T CB -0.443 68.031 68.868 -0.657 0.000 0.868 280 T HN 0.351 nan 8.240 nan 0.000 0.444 281 L N 1.189 122.278 121.223 -0.223 0.000 2.043 281 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 281 L C 2.590 179.427 176.870 -0.056 0.000 1.075 281 L CA 1.152 55.924 54.840 -0.114 0.000 0.752 281 L CB -0.694 41.311 42.059 -0.091 0.000 0.891 281 L HN 0.222 nan 8.230 nan 0.000 0.432 282 N N 0.009 118.669 118.700 -0.066 0.000 2.142 282 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 282 N C 1.773 177.240 175.510 -0.070 0.000 1.023 282 N CA 1.028 54.038 53.050 -0.068 0.000 0.852 282 N CB -0.393 38.036 38.487 -0.096 0.000 0.998 282 N HN 0.168 nan 8.380 nan 0.000 0.424 283 L N 1.451 122.655 121.223 -0.031 0.000 2.042 283 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 283 L C 1.821 178.719 176.870 0.047 0.000 1.076 283 L CA 1.699 56.556 54.840 0.029 0.000 0.749 283 L CB -0.851 41.308 42.059 0.167 0.000 0.893 283 L HN 0.137 nan 8.230 nan 0.000 0.432 284 N N -0.452 118.269 118.700 0.035 0.000 2.084 284 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 284 N C 1.874 177.424 175.510 0.067 0.000 1.030 284 N CA 1.669 54.763 53.050 0.073 0.000 0.849 284 N CB -0.284 38.266 38.487 0.105 0.000 1.012 284 N HN 0.490 nan 8.380 nan 0.000 0.423 285 A N 0.717 123.564 122.820 0.044 0.000 1.883 285 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 285 A C 2.277 179.881 177.584 0.034 0.000 1.186 285 A CA 1.531 53.591 52.037 0.039 0.000 0.624 285 A CB -1.054 17.961 19.000 0.024 0.000 0.822 285 A HN 0.434 nan 8.150 nan 0.000 0.444 286 I N -0.159 120.417 120.570 0.010 0.000 2.113 286 I HA -0.383 3.787 4.170 -0.000 0.000 0.242 286 I C 2.233 178.402 176.117 0.087 0.000 1.057 286 I CA 2.125 63.440 61.300 0.025 0.000 1.314 286 I CB -0.489 37.488 38.000 -0.039 0.000 1.022 286 I HN 0.432 nan 8.210 nan 0.000 0.408 287 N N 0.005 118.766 118.700 0.101 0.000 2.309 287 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 287 N C 1.596 177.156 175.510 0.084 0.000 1.018 287 N CA 0.774 53.890 53.050 0.110 0.000 0.876 287 N CB 0.005 38.559 38.487 0.111 0.000 0.972 287 N HN 0.303 nan 8.380 nan 0.000 0.434 288 L N -0.418 120.847 121.223 0.069 0.000 2.509 288 L HA 0.132 4.472 4.340 -0.000 0.000 0.222 288 L C 0.615 177.513 176.870 0.046 0.000 1.123 288 L CA -0.442 54.432 54.840 0.056 0.000 0.856 288 L CB -0.075 42.016 42.059 0.054 0.000 0.985 288 L HN 0.229 nan 8.230 nan 0.000 0.456 289 C N 3.306 122.634 119.300 0.047 0.000 2.538 289 C HA 0.060 4.520 4.460 -0.000 0.000 0.408 289 C C -1.192 173.812 174.990 0.023 0.000 1.421 289 C CA -0.985 58.053 59.018 0.033 0.000 1.642 289 C CB 0.010 27.770 27.740 0.033 0.000 2.553 289 C HN 0.148 nan 8.230 nan 0.000 0.604 290 P HA 0.226 nan 4.420 nan 0.000 0.212 290 P C -0.718 176.572 177.300 -0.017 0.000 1.816 290 P CA 0.034 63.136 63.100 0.003 0.000 0.944 290 P CB -0.113 31.592 31.700 0.008 0.000 1.896 291 L N 2.118 123.321 121.223 -0.032 0.000 2.323 291 L HA 0.613 4.952 4.340 -0.000 0.000 0.265 291 L C -2.322 174.532 176.870 -0.028 0.000 1.012 291 L CA -2.894 51.896 54.840 -0.082 0.000 0.820 291 L CB 1.295 43.212 42.059 -0.236 0.000 1.334 291 L HN -0.082 nan 8.230 nan 0.000 0.427 292 P HA 0.176 nan 4.420 nan 0.000 0.264 292 P C -1.137 176.112 177.300 -0.085 0.000 1.193 292 P CA 0.067 63.161 63.100 -0.011 0.000 0.763 292 P CB 0.229 31.959 31.700 0.050 0.000 0.810 293 K N 4.254 124.535 120.400 -0.198 0.000 2.827 293 K HA 0.198 4.518 4.320 -0.000 0.000 0.186 293 K C -1.765 174.494 176.600 -0.568 0.000 1.093 293 K CA -1.018 55.097 56.287 -0.287 0.000 0.993 293 K CB 1.207 33.764 32.500 0.094 0.000 1.199 293 K HN 0.343 nan 8.250 nan 0.000 0.598 294 P HA -0.107 nan 4.420 nan 0.000 0.239 294 P C -0.705 176.251 177.300 -0.573 0.000 1.184 294 P CA 0.534 63.156 63.100 -0.798 0.000 0.760 294 P CB 0.177 31.375 31.700 -0.836 0.000 0.884 295 W N -0.321 120.959 121.300 -0.034 0.000 2.929 295 W HA 0.444 5.104 4.660 -0.000 0.000 0.345 295 W C 0.040 176.530 176.519 -0.048 0.000 1.151 295 W CA -1.370 55.941 57.345 -0.056 0.000 1.111 295 W CB 0.335 29.746 29.460 -0.081 0.000 1.449 295 W HN -0.437 nan 8.180 nan 0.000 0.572 296 K N 1.710 122.237 120.400 0.211 0.000 2.414 296 K HA 0.269 4.589 4.320 -0.000 0.000 0.272 296 K C -0.476 176.179 176.600 0.092 0.000 0.993 296 K CA -0.152 56.199 56.287 0.107 0.000 0.964 296 K CB 0.346 32.850 32.500 0.008 0.000 0.925 296 K HN 0.405 nan 8.250 nan 0.000 0.487 297 L N 1.536 122.813 121.223 0.091 0.000 2.353 297 L HA 0.289 4.629 4.340 -0.000 0.000 0.270 297 L C 0.351 177.273 176.870 0.087 0.000 1.003 297 L CA -0.247 54.648 54.840 0.091 0.000 0.862 297 L CB 1.629 43.841 42.059 0.256 0.000 1.221 297 L HN 0.559 nan 8.230 nan 0.000 0.430 298 S N 1.991 117.664 115.700 -0.046 0.000 3.081 298 S HA 0.783 5.253 4.470 -0.000 0.000 0.316 298 S C -1.313 173.246 174.600 -0.069 0.000 1.089 298 S CA -0.428 57.729 58.200 -0.071 0.000 0.897 298 S CB 1.230 64.255 63.200 -0.292 0.000 1.358 298 S HN 0.314 nan 8.310 nan 0.000 0.678 299 F N 0.351 120.121 119.950 -0.299 0.000 2.563 299 F HA 0.821 5.348 4.527 -0.000 0.000 0.316 299 F C -0.199 175.300 175.800 -0.503 0.000 1.076 299 F CA -0.806 56.790 58.000 -0.674 0.000 0.921 299 F CB 1.818 40.032 39.000 -1.311 0.000 1.209 299 F HN 0.320 nan 8.300 nan 0.000 0.462 300 S N 2.906 118.448 115.700 -0.264 0.000 2.128 300 S HA 0.435 4.905 4.470 -0.000 0.000 0.157 300 S C -1.464 173.248 174.600 0.185 0.000 1.650 300 S CA -0.298 57.874 58.200 -0.047 0.000 1.269 300 S CB -0.572 62.600 63.200 -0.048 0.000 1.227 300 S HN 0.665 nan 8.310 nan 0.000 0.405 301 Y N 0.526 121.021 120.300 0.325 0.000 2.376 301 Y HA 0.542 5.092 4.550 -0.000 0.000 0.325 301 Y C 1.550 177.545 175.900 0.159 0.000 1.199 301 Y CA -0.732 57.490 58.100 0.203 0.000 1.206 301 Y CB 1.599 40.152 38.460 0.155 0.000 1.229 301 Y HN 0.533 nan 8.280 nan 0.000 0.480 302 G N 1.440 110.411 108.800 0.286 0.000 2.687 302 G HA2 0.017 3.977 3.960 -0.000 0.000 0.222 302 G HA3 0.017 3.977 3.960 -0.000 0.000 0.222 302 G C 1.212 176.182 174.900 0.117 0.000 1.445 302 G CA -0.195 45.004 45.100 0.166 0.000 0.836 302 G HN 0.553 nan 8.290 nan 0.000 0.598 303 R N 0.583 121.120 120.500 0.061 0.000 2.066 303 R HA 0.120 4.460 4.340 -0.000 0.000 0.232 303 R C 2.810 179.107 176.300 -0.005 0.000 1.131 303 R CA 1.242 57.354 56.100 0.020 0.000 0.955 303 R CB -0.401 29.892 30.300 -0.013 0.000 0.851 303 R HN 0.325 nan 8.270 nan 0.000 0.432 304 A N 0.260 123.030 122.820 -0.084 0.000 2.186 304 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 304 A C 1.775 179.320 177.584 -0.065 0.000 1.159 304 A CA 1.164 53.092 52.037 -0.182 0.000 0.680 304 A CB -0.252 18.427 19.000 -0.535 0.000 0.787 304 A HN 0.253 nan 8.150 nan 0.000 0.467 305 L N -2.521 118.745 121.223 0.073 0.000 2.701 305 L HA 0.116 4.456 4.340 -0.000 0.000 0.238 305 L C 2.055 179.059 176.870 0.223 0.000 1.106 305 L CA 0.283 55.227 54.840 0.173 0.000 0.898 305 L CB 0.212 42.450 42.059 0.298 0.000 1.188 305 L HN 0.376 nan 8.230 nan 0.000 0.508 306 Q N -0.885 119.007 119.800 0.153 0.000 2.280 306 Q HA 0.216 4.556 4.340 -0.000 0.000 0.228 306 Q C 2.047 178.131 176.000 0.141 0.000 0.857 306 Q CA 0.489 56.397 55.803 0.176 0.000 0.939 306 Q CB 0.840 29.676 28.738 0.163 0.000 1.114 306 Q HN 0.410 nan 8.270 nan 0.000 0.514 307 A N 1.781 124.647 122.820 0.076 0.000 1.842 307 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 307 A C 2.275 179.895 177.584 0.059 0.000 1.206 307 A CA 2.368 54.429 52.037 0.040 0.000 0.630 307 A CB -1.085 17.922 19.000 0.012 0.000 0.839 307 A HN 0.439 nan 8.150 nan 0.000 0.447 308 S N 0.301 116.040 115.700 0.065 0.000 2.374 308 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 308 S C 2.080 176.752 174.600 0.120 0.000 1.037 308 S CA 1.953 60.198 58.200 0.075 0.000 1.024 308 S CB -0.890 62.346 63.200 0.060 0.000 0.861 308 S HN 1.128 nan 8.310 nan 0.000 0.456 309 A N 1.884 124.809 122.820 0.174 0.000 1.898 309 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 309 A C 2.276 180.012 177.584 0.253 0.000 1.181 309 A CA 1.438 53.623 52.037 0.246 0.000 0.620 309 A CB -0.850 18.352 19.000 0.337 0.000 0.819 309 A HN 0.468 nan 8.150 nan 0.000 0.442 310 L N -0.242 121.063 121.223 0.137 0.000 2.013 310 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 310 L C 2.987 179.914 176.870 0.095 0.000 1.073 310 L CA 2.044 56.858 54.840 -0.043 0.000 0.753 310 L CB -1.532 40.406 42.059 -0.202 0.000 0.890 310 L HN 0.445 nan 8.230 nan 0.000 0.432 311 A N -0.743 122.118 122.820 0.068 0.000 1.865 311 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 311 A C 2.443 180.075 177.584 0.080 0.000 1.191 311 A CA 2.195 54.263 52.037 0.051 0.000 0.623 311 A CB -0.919 18.104 19.000 0.038 0.000 0.826 311 A HN 0.439 nan 8.150 nan 0.000 0.444 312 A N -2.094 120.800 122.820 0.123 0.000 2.015 312 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 312 A C 1.894 179.599 177.584 0.201 0.000 1.163 312 A CA 1.558 53.675 52.037 0.134 0.000 0.646 312 A CB -0.681 18.405 19.000 0.143 0.000 0.806 312 A HN 0.866 nan 8.150 nan 0.000 0.448 313 W N 0.110 121.434 121.300 0.040 0.000 2.418 313 W HA 0.187 4.847 4.660 -0.000 0.000 0.319 313 W C 1.618 178.137 176.519 -0.001 0.000 1.183 313 W CA 1.978 59.351 57.345 0.047 0.000 1.327 313 W CB -0.683 28.822 29.460 0.075 0.000 1.163 313 W HN 0.705 nan 8.180 nan 0.000 0.479 314 G N -0.190 108.560 108.800 -0.083 0.000 2.203 314 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.263 314 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.263 314 G C 1.195 175.585 174.900 -0.849 0.000 1.012 314 G CA 1.142 46.031 45.100 -0.352 0.000 0.749 314 G HN 1.635 nan 8.290 nan 0.000 0.512 315 G N -1.564 105.977 108.800 -2.099 0.000 2.179 315 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 315 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 315 G C 0.281 174.350 174.900 -1.385 0.000 0.977 315 G CA 0.939 44.591 45.100 -2.413 0.000 0.641 315 G HN 0.981 nan 8.290 nan 0.000 0.533 316 K N 0.534 120.269 120.400 -1.109 0.000 2.263 316 K HA 0.630 4.950 4.320 -0.000 0.000 0.272 316 K C 1.484 178.051 176.600 -0.054 0.000 1.033 316 K CA 0.074 56.129 56.287 -0.386 0.000 0.884 316 K CB 1.476 33.829 32.500 -0.244 0.000 1.107 316 K HN 0.272 nan 8.250 nan 0.000 0.460 317 A N 3.208 126.086 122.820 0.096 0.000 1.948 317 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 317 A C 2.085 179.763 177.584 0.157 0.000 1.177 317 A CA 2.257 54.422 52.037 0.214 0.000 0.636 317 A CB -0.401 18.689 19.000 0.150 0.000 0.815 317 A HN 0.804 nan 8.150 nan 0.000 0.449 318 A N -0.052 122.820 122.820 0.086 0.000 2.125 318 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 318 A C 1.410 179.046 177.584 0.088 0.000 1.156 318 A CA 1.542 53.620 52.037 0.067 0.000 0.671 318 A CB -0.512 18.507 19.000 0.031 0.000 0.794 318 A HN 0.534 nan 8.150 nan 0.000 0.459 319 N N -0.282 118.494 118.700 0.126 0.000 2.362 319 N HA 0.016 4.756 4.740 -0.000 0.000 0.204 319 N C 1.145 176.780 175.510 0.208 0.000 1.166 319 N CA 0.504 53.648 53.050 0.157 0.000 0.831 319 N CB 0.005 38.583 38.487 0.151 0.000 1.008 319 N HN 0.699 nan 8.380 nan 0.000 0.472 320 K N 1.655 122.167 120.400 0.186 0.000 1.987 320 K HA -0.200 4.120 4.320 -0.000 0.000 0.216 320 K C 1.340 178.004 176.600 0.108 0.000 1.051 320 K CA 1.583 57.957 56.287 0.144 0.000 0.942 320 K CB 0.015 32.576 32.500 0.103 0.000 0.722 320 K HN 0.091 nan 8.250 nan 0.000 0.444 321 E N -0.361 119.891 120.200 0.087 0.000 2.097 321 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 321 E C 1.886 178.535 176.600 0.081 0.000 1.000 321 E CA 1.462 57.906 56.400 0.073 0.000 0.804 321 E CB -0.160 29.575 29.700 0.059 0.000 0.740 321 E HN 0.521 nan 8.360 nan 0.000 0.454 322 A N 0.210 123.087 122.820 0.095 0.000 1.929 322 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 322 A C 2.331 179.990 177.584 0.125 0.000 1.176 322 A CA 1.722 53.818 52.037 0.098 0.000 0.628 322 A CB -0.676 18.382 19.000 0.097 0.000 0.816 322 A HN 0.202 nan 8.150 nan 0.000 0.444 323 T N 0.414 115.064 114.554 0.160 0.000 2.708 323 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 323 T C 2.031 176.819 174.700 0.146 0.000 1.037 323 T CA 1.733 63.945 62.100 0.187 0.000 1.146 323 T CB -0.315 68.685 68.868 0.220 0.000 0.865 323 T HN 0.621 nan 8.240 nan 0.000 0.435 324 Q N 0.406 120.270 119.800 0.107 0.000 2.124 324 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 324 Q C 2.442 178.514 176.000 0.120 0.000 0.977 324 Q CA 0.809 56.684 55.803 0.121 0.000 0.850 324 Q CB -0.087 28.698 28.738 0.078 0.000 0.901 324 Q HN 0.454 nan 8.270 nan 0.000 0.429 325 E N 0.669 120.922 120.200 0.089 0.000 2.072 325 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 325 E C 1.986 178.620 176.600 0.057 0.000 0.985 325 E CA 1.026 57.461 56.400 0.058 0.000 0.801 325 E CB -0.036 29.695 29.700 0.053 0.000 0.750 325 E HN 0.318 nan 8.360 nan 0.000 0.452 326 A N 0.934 123.811 122.820 0.095 0.000 1.883 326 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 326 A C 2.053 179.709 177.584 0.120 0.000 1.186 326 A CA 1.547 53.646 52.037 0.103 0.000 0.624 326 A CB -0.865 18.217 19.000 0.138 0.000 0.822 326 A HN 0.364 nan 8.150 nan 0.000 0.444 327 F N -0.193 119.769 119.950 0.021 0.000 2.146 327 F HA -0.112 4.415 4.527 0.000 0.000 0.298 327 F C 2.080 177.882 175.800 0.004 0.000 1.096 327 F CA 2.036 60.040 58.000 0.006 0.000 1.275 327 F CB -0.517 38.466 39.000 -0.029 0.000 1.008 327 F HN 0.222 nan 8.300 nan 0.000 0.480 328 M N 0.897 120.290 119.600 -0.345 0.000 2.106 328 M HA -0.226 4.254 4.480 -0.000 0.000 0.259 328 M C 2.356 178.497 176.300 -0.265 0.000 1.068 328 M CA 1.929 56.986 55.300 -0.405 0.000 1.100 328 M CB -0.543 31.965 32.600 -0.154 0.000 1.351 328 M HN 0.206 nan 8.290 nan 0.000 0.404 329 K N -0.731 119.588 120.400 -0.136 0.000 2.025 329 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 329 K C 1.987 178.531 176.600 -0.093 0.000 1.049 329 K CA 1.126 57.370 56.287 -0.073 0.000 0.933 329 K CB -0.015 32.475 32.500 -0.017 0.000 0.714 329 K HN 0.282 nan 8.250 nan 0.000 0.438 330 R N 0.238 120.673 120.500 -0.108 0.000 2.092 330 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 330 R C 2.324 178.496 176.300 -0.215 0.000 1.119 330 R CA 1.107 57.130 56.100 -0.129 0.000 0.970 330 R CB -0.620 29.641 30.300 -0.065 0.000 0.864 330 R HN 0.270 nan 8.270 nan 0.000 0.440 331 A N 1.436 124.085 122.820 -0.284 0.000 1.883 331 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 331 A C 2.321 179.798 177.584 -0.178 0.000 1.186 331 A CA 1.511 53.379 52.037 -0.281 0.000 0.624 331 A CB -0.460 18.305 19.000 -0.391 0.000 0.822 331 A HN 0.174 nan 8.150 nan 0.000 0.444 332 M N -0.766 118.755 119.600 -0.131 0.000 2.159 332 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 332 M C 2.528 178.818 176.300 -0.015 0.000 1.063 332 M CA 1.288 56.560 55.300 -0.047 0.000 1.110 332 M CB -0.410 32.176 32.600 -0.023 0.000 1.374 332 M HN 0.525 nan 8.290 nan 0.000 0.411 333 A N 0.976 123.764 122.820 -0.054 0.000 1.877 333 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 333 A C 1.789 179.246 177.584 -0.212 0.000 1.186 333 A CA 1.747 53.737 52.037 -0.079 0.000 0.620 333 A CB -0.794 18.065 19.000 -0.235 0.000 0.822 333 A HN 0.513 nan 8.150 nan 0.000 0.443 334 N N -0.466 118.041 118.700 -0.321 0.000 2.396 334 N HA -0.124 4.616 4.740 -0.000 0.000 0.180 334 N C 1.692 177.164 175.510 -0.062 0.000 1.028 334 N CA 1.237 54.042 53.050 -0.407 0.000 0.893 334 N CB -0.717 37.137 38.487 -1.054 0.000 0.967 334 N HN 0.623 nan 8.380 nan 0.000 0.440 335 C N 1.431 120.765 119.300 0.057 0.000 2.446 335 C HA -0.021 4.439 4.460 -0.000 0.000 0.277 335 C C 2.589 177.664 174.990 0.142 0.000 1.275 335 C CA 0.716 59.865 59.018 0.219 0.000 1.727 335 C CB -0.738 27.090 27.740 0.148 0.000 2.010 335 C HN 0.407 nan 8.230 nan 0.000 0.486 336 Q N 0.647 120.509 119.800 0.105 0.000 2.020 336 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 336 Q C 2.584 178.667 176.000 0.139 0.000 0.982 336 Q CA 1.931 57.814 55.803 0.133 0.000 0.838 336 Q CB -0.406 28.452 28.738 0.200 0.000 0.899 336 Q HN 0.773 nan 8.270 nan 0.000 0.423 337 A N 1.276 124.160 122.820 0.107 0.000 1.948 337 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 337 A C 2.310 179.969 177.584 0.125 0.000 1.177 337 A CA 1.758 53.850 52.037 0.092 0.000 0.636 337 A CB -0.962 18.015 19.000 -0.039 0.000 0.815 337 A HN 0.433 nan 8.150 nan 0.000 0.449 338 A N -0.728 122.189 122.820 0.162 0.000 2.076 338 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 338 A C 1.990 179.643 177.584 0.116 0.000 1.160 338 A CA 1.806 53.941 52.037 0.164 0.000 0.653 338 A CB -0.317 18.793 19.000 0.183 0.000 0.801 338 A HN 0.587 nan 8.150 nan 0.000 0.455 339 K N -2.101 118.363 120.400 0.108 0.000 2.353 339 K HA 0.275 4.595 4.320 -0.000 0.000 0.195 339 K C 0.939 177.591 176.600 0.085 0.000 1.031 339 K CA 0.446 56.784 56.287 0.085 0.000 1.079 339 K CB 0.300 32.845 32.500 0.075 0.000 0.857 339 K HN 0.608 nan 8.250 nan 0.000 0.535 340 G N 2.245 111.105 108.800 0.100 0.000 2.136 340 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.242 340 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.242 340 G C 0.365 175.321 174.900 0.093 0.000 0.989 340 G CA 0.196 45.352 45.100 0.094 0.000 0.682 340 G HN 0.412 nan 8.290 nan 0.000 0.522 341 Q N -1.375 118.489 119.800 0.107 0.000 2.219 341 Q HA 0.287 4.627 4.340 -0.000 0.000 0.209 341 Q C 0.445 176.524 176.000 0.132 0.000 0.854 341 Q CA -0.516 55.344 55.803 0.096 0.000 0.960 341 Q CB 0.787 29.571 28.738 0.077 0.000 1.116 341 Q HN 0.620 nan 8.270 nan 0.000 0.500 342 Y N 0.114 120.429 120.300 0.025 0.000 2.359 342 Y HA 0.066 4.616 4.550 0.000 0.000 0.330 342 Y C 0.639 176.558 175.900 0.033 0.000 1.143 342 Y CA 0.168 58.274 58.100 0.010 0.000 1.318 342 Y CB 0.726 39.169 38.460 -0.027 0.000 1.234 342 Y HN -0.233 nan 8.280 nan 0.000 0.522 343 V N 3.781 123.370 119.914 -0.542 0.000 3.097 343 V HA 0.265 4.385 4.120 -0.000 0.000 0.223 343 V C -0.994 174.792 176.094 -0.514 0.000 1.199 343 V CA 0.672 62.780 62.300 -0.319 0.000 1.260 343 V CB -0.105 31.655 31.823 -0.105 0.000 1.155 343 V HN 0.910 nan 8.190 nan 0.000 0.509 344 H N 0.000 118.542 119.070 -0.880 0.000 2.539 344 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 344 H CA 0.000 55.751 56.048 -0.495 0.000 1.023 344 H CB 0.000 29.668 29.762 -0.157 0.000 1.292 344 H HN 0.000 nan 8.280 nan 0.000 0.496