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 2zbm_1_A DATA FIRST_RESID 6 DATA SEQUENCE TEFDGPYVIT PISGQSTAYW IcDNRLKTTS IEKLQVNRPE HcGDLPETKL DATA SEQUENCE SSEIKQIMPD TYLGIKKVVA LSDVHGQYDV LLTLLKKQKI IDSDGNWAFG DATA SEQUENCE EGHMVMTGDM FDRGHQVNEV LWFMYQLDQQ ARDAGGMVHL LMGNHEQMVL DATA SEQUENCE GGDLRYVHQR YDIATTLINR PYNKLYGADT EIGQWLRSKN TIIKINDVLY DATA SEQUENCE MHGGISSEWI SRELTLDKAN ALYRANVDAS KKSLKADDLL NFLFFGNGPT DATA SEQUENCE WYRGYFSETF TEAELDTILQ HFNVNHIVVG HTSQERVLGL FHNKVIAVDS DATA SEQUENCE SIKVGKSGEL LLLENNRLIR GLYDGTRETL Q 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.765 174.700 0.108 0.000 1.109 6 T CA 0.000 62.138 62.100 0.064 0.000 1.349 6 T CB 0.000 68.877 68.868 0.015 0.000 0.612 7 E N 0.118 120.332 120.200 0.024 0.000 2.207 7 E HA 0.679 5.028 4.350 -0.002 0.000 0.270 7 E C -1.424 175.157 176.600 -0.031 0.000 0.927 7 E CA -0.591 55.861 56.400 0.087 0.000 0.799 7 E CB 1.620 31.349 29.700 0.048 0.000 1.172 7 E HN 0.566 nan 8.360 nan 0.000 0.404 8 F N 1.067 121.074 119.950 0.095 0.000 2.493 8 F HA 0.364 4.890 4.527 -0.001 0.000 0.329 8 F C 0.103 175.999 175.800 0.159 0.000 1.126 8 F CA -0.764 57.312 58.000 0.127 0.000 0.937 8 F CB 1.650 40.711 39.000 0.103 0.000 1.146 8 F HN 0.237 nan 8.300 nan 0.000 0.442 9 D N 1.176 121.779 120.400 0.339 0.000 2.717 9 D HA 0.639 5.278 4.640 -0.002 0.000 0.223 9 D C -0.229 176.268 176.300 0.328 0.000 1.240 9 D CA 0.343 54.549 54.000 0.344 0.000 0.801 9 D CB 2.059 43.104 40.800 0.409 0.000 1.556 9 D HN 0.885 nan 8.370 nan 0.000 0.462 10 G N 1.420 110.309 108.800 0.149 0.000 2.362 10 G HA2 0.110 4.069 3.960 -0.002 0.000 0.517 10 G HA3 0.110 4.069 3.960 -0.002 0.000 0.517 10 G C -2.915 171.890 174.900 -0.157 0.000 1.256 10 G CA -0.484 44.526 45.100 -0.150 0.000 1.027 10 G HN 0.516 nan 8.290 nan 0.000 0.491 11 P HA 0.490 nan 4.420 nan 0.000 0.279 11 P C -1.349 175.677 177.300 -0.455 0.000 1.252 11 P CA -0.204 62.370 63.100 -0.877 0.000 0.811 11 P CB 0.587 31.252 31.700 -1.724 0.000 1.035 12 Y N -0.052 120.119 120.300 -0.216 0.000 2.385 12 Y HA 0.322 4.871 4.550 -0.002 0.000 0.341 12 Y C 0.425 176.247 175.900 -0.131 0.000 0.965 12 Y CA -0.647 57.399 58.100 -0.090 0.000 1.180 12 Y CB 1.217 39.646 38.460 -0.053 0.000 1.139 12 Y HN -0.009 nan 8.280 nan 0.000 0.502 13 V N 5.699 125.636 119.914 0.039 0.000 2.398 13 V HA 0.324 4.442 4.120 -0.002 0.000 0.286 13 V C -0.080 176.003 176.094 -0.018 0.000 1.026 13 V CA -0.819 61.450 62.300 -0.052 0.000 0.868 13 V CB 1.170 32.995 31.823 0.004 0.000 0.982 13 V HN 0.511 nan 8.190 nan 0.000 0.443 14 I N 4.020 124.540 120.570 -0.082 0.000 2.342 14 I HA 0.379 4.548 4.170 -0.002 0.000 0.291 14 I C 0.400 176.501 176.117 -0.027 0.000 1.010 14 I CA 0.116 61.395 61.300 -0.035 0.000 1.308 14 I CB 1.128 39.096 38.000 -0.054 0.000 1.400 14 I HN 0.529 nan 8.210 nan 0.000 0.488 15 T N 7.904 122.463 114.554 0.009 0.000 2.934 15 T HA 0.382 4.731 4.350 -0.002 0.000 0.328 15 T C -2.291 172.424 174.700 0.024 0.000 1.068 15 T CA -1.054 61.057 62.100 0.018 0.000 1.018 15 T CB 1.747 70.642 68.868 0.045 0.000 1.009 15 T HN 0.407 nan 8.240 nan 0.000 0.471 16 P HA 0.381 nan 4.420 nan 0.000 0.277 16 P C 0.884 178.197 177.300 0.022 0.000 1.271 16 P CA -0.656 62.455 63.100 0.018 0.000 0.795 16 P CB 1.039 32.745 31.700 0.010 0.000 1.101 17 I N -1.409 119.173 120.570 0.022 0.000 2.546 17 I HA -0.045 4.123 4.170 -0.002 0.000 0.255 17 I C 0.731 176.860 176.117 0.020 0.000 1.163 17 I CA 1.309 62.623 61.300 0.023 0.000 1.457 17 I CB -1.052 36.961 38.000 0.022 0.000 1.092 17 I HN 0.255 nan 8.210 nan 0.000 0.434 18 S N -0.513 115.197 115.700 0.016 0.000 2.536 18 S HA 0.747 5.215 4.470 -0.002 0.000 0.271 18 S C -0.059 174.546 174.600 0.009 0.000 1.134 18 S CA -0.168 58.040 58.200 0.013 0.000 0.897 18 S CB 2.557 65.764 63.200 0.011 0.000 1.094 18 S HN 0.607 nan 8.310 nan 0.000 0.473 19 G N 1.605 110.410 108.800 0.007 0.000 2.409 19 G HA2 0.097 4.056 3.960 -0.002 0.000 0.421 19 G HA3 0.097 4.056 3.960 -0.002 0.000 0.421 19 G C -1.133 173.768 174.900 0.001 0.000 1.259 19 G CA -0.420 44.683 45.100 0.003 0.000 1.011 19 G HN 1.020 nan 8.290 nan 0.000 0.497 20 Q N -0.129 119.668 119.800 -0.005 0.000 2.227 20 Q HA 0.725 5.064 4.340 -0.002 0.000 0.245 20 Q C 0.187 176.176 176.000 -0.020 0.000 0.926 20 Q CA -0.079 55.718 55.803 -0.010 0.000 0.895 20 Q CB 1.420 30.151 28.738 -0.012 0.000 1.230 20 Q HN 0.608 nan 8.270 nan 0.000 0.450 21 S N 0.798 116.483 115.700 -0.025 0.000 2.655 21 S HA 0.408 4.877 4.470 -0.002 0.000 0.265 21 S C -0.524 174.029 174.600 -0.077 0.000 1.240 21 S CA -0.367 57.806 58.200 -0.045 0.000 0.986 21 S CB 1.239 64.416 63.200 -0.038 0.000 0.985 21 S HN 0.700 nan 8.310 nan 0.000 0.562 22 T N 1.349 115.822 114.554 -0.134 0.000 2.886 22 T HA 0.659 5.008 4.350 -0.002 0.000 0.292 22 T C -0.819 173.682 174.700 -0.331 0.000 1.012 22 T CA -0.470 61.502 62.100 -0.213 0.000 0.982 22 T CB 1.573 70.280 68.868 -0.268 0.000 1.018 22 T HN 0.689 nan 8.240 nan 0.000 0.451 23 A N 2.909 125.547 122.820 -0.303 0.000 2.318 23 A HA 0.765 5.084 4.320 -0.002 0.000 0.324 23 A C -1.314 175.989 177.584 -0.469 0.000 1.170 23 A CA -0.639 51.137 52.037 -0.436 0.000 0.810 23 A CB 0.533 19.278 19.000 -0.425 0.000 1.198 23 A HN 0.886 nan 8.150 nan 0.000 0.484 24 Y N 0.783 120.900 120.300 -0.305 0.000 2.328 24 Y HA 0.457 5.005 4.550 -0.002 0.000 0.337 24 Y C -0.742 175.026 175.900 -0.220 0.000 1.008 24 Y CA -0.188 57.841 58.100 -0.119 0.000 1.129 24 Y CB 1.527 39.984 38.460 -0.005 0.000 1.185 24 Y HN 0.744 nan 8.280 nan 0.000 0.476 25 W N 4.450 125.914 121.300 0.274 0.000 2.702 25 W HA 0.545 5.203 4.660 -0.002 0.000 0.331 25 W C -1.313 175.303 176.519 0.160 0.000 1.049 25 W CA -0.772 56.689 57.345 0.194 0.000 1.230 25 W CB 1.000 30.522 29.460 0.104 0.000 1.408 25 W HN 0.144 nan 8.180 nan 0.000 0.492 26 I N 3.717 124.511 120.570 0.372 0.000 2.304 26 I HA 0.248 4.417 4.170 -0.002 0.000 0.291 26 I C -0.428 175.723 176.117 0.056 0.000 1.018 26 I CA -1.140 60.273 61.300 0.188 0.000 1.260 26 I CB 0.203 38.311 38.000 0.180 0.000 1.390 26 I HN 0.399 nan 8.210 nan 0.000 0.475 27 c N 4.913 123.449 118.600 -0.106 0.000 2.344 27 c HA 0.297 4.866 4.570 -0.002 0.000 0.326 27 c C 0.667 174.376 174.090 -0.636 0.000 1.201 27 c CA -0.721 55.380 56.329 -0.379 0.000 1.410 27 c CB 0.190 42.677 42.510 -0.039 0.000 2.070 27 c HN 0.883 nan 8.230 nan 0.000 0.445 28 D N 2.694 122.235 120.400 -1.432 0.000 2.708 28 D HA -0.189 4.449 4.640 -0.002 0.000 0.236 28 D C 0.552 176.673 176.300 -0.297 0.000 1.146 28 D CA 1.291 54.892 54.000 -0.665 0.000 0.662 28 D CB -1.082 39.555 40.800 -0.271 0.000 1.059 28 D HN 0.803 nan 8.370 nan 0.000 0.428 29 N N -1.016 117.524 118.700 -0.267 0.000 2.741 29 N HA -0.238 4.501 4.740 -0.002 0.000 0.251 29 N C -0.589 174.875 175.510 -0.077 0.000 1.112 29 N CA 1.286 54.267 53.050 -0.116 0.000 0.750 29 N CB -0.235 38.213 38.487 -0.065 0.000 1.119 29 N HN 0.474 nan 8.380 nan 0.000 0.561 30 R N -0.222 120.226 120.500 -0.086 0.000 2.888 30 R HA 0.550 4.889 4.340 -0.002 0.000 0.266 30 R C -0.321 175.984 176.300 0.009 0.000 1.020 30 R CA -0.955 55.127 56.100 -0.031 0.000 0.963 30 R CB 0.984 31.269 30.300 -0.024 0.000 1.197 30 R HN 0.113 nan 8.270 nan 0.000 0.481 31 L N 1.342 122.587 121.223 0.037 0.000 2.289 31 L HA 0.409 4.747 4.340 -0.002 0.000 0.285 31 L C -0.519 176.434 176.870 0.139 0.000 1.049 31 L CA 0.309 55.204 54.840 0.092 0.000 0.804 31 L CB 0.626 42.716 42.059 0.051 0.000 1.195 31 L HN 0.354 nan 8.230 nan 0.000 0.428 32 K N 3.397 123.934 120.400 0.229 0.000 2.316 32 K HA 0.662 4.980 4.320 -0.002 0.000 0.251 32 K C -1.055 175.787 176.600 0.404 0.000 0.934 32 K CA -0.775 55.660 56.287 0.246 0.000 0.802 32 K CB 2.077 34.678 32.500 0.168 0.000 1.171 32 K HN 0.558 nan 8.250 nan 0.000 0.426 33 T N 1.472 116.213 114.554 0.311 0.000 2.881 33 T HA 0.367 4.716 4.350 -0.002 0.000 0.290 33 T C -0.628 174.190 174.700 0.196 0.000 1.000 33 T CA -0.762 61.508 62.100 0.284 0.000 0.978 33 T CB 1.552 70.562 68.868 0.236 0.000 0.997 33 T HN 0.721 nan 8.240 nan 0.000 0.443 34 T N -0.314 114.367 114.554 0.212 0.000 2.893 34 T HA 0.669 5.018 4.350 -0.002 0.000 0.291 34 T C -0.201 174.532 174.700 0.055 0.000 1.028 34 T CA -0.859 61.328 62.100 0.145 0.000 0.995 34 T CB 1.509 70.512 68.868 0.225 0.000 1.051 34 T HN 0.302 nan 8.240 nan 0.000 0.470 35 S N 1.780 117.493 115.700 0.023 0.000 2.523 35 S HA 0.409 4.878 4.470 -0.002 0.000 0.275 35 S C 0.246 174.847 174.600 0.001 0.000 1.281 35 S CA -0.695 57.502 58.200 -0.005 0.000 1.050 35 S CB -0.143 63.054 63.200 -0.006 0.000 0.937 35 S HN 0.600 nan 8.310 nan 0.000 0.492 36 I N 3.880 124.441 120.570 -0.015 0.000 2.352 36 I HA 0.128 4.296 4.170 -0.002 0.000 0.290 36 I C 0.318 176.427 176.117 -0.013 0.000 1.036 36 I CA -0.183 61.109 61.300 -0.012 0.000 1.336 36 I CB 0.579 38.559 38.000 -0.033 0.000 1.407 36 I HN 0.494 nan 8.210 nan 0.000 0.497 37 E N 7.667 127.860 120.200 -0.011 0.000 2.146 37 E HA 0.156 4.505 4.350 -0.002 0.000 0.282 37 E C -0.378 176.214 176.600 -0.013 0.000 0.989 37 E CA -0.874 55.519 56.400 -0.012 0.000 0.799 37 E CB 0.940 30.632 29.700 -0.013 0.000 1.088 37 E HN 0.333 nan 8.360 nan 0.000 0.397 38 K N 3.346 123.740 120.400 -0.010 0.000 4.489 38 K HA -0.218 4.101 4.320 -0.002 0.000 0.276 38 K C 0.353 176.948 176.600 -0.008 0.000 0.763 38 K CA 0.408 56.691 56.287 -0.007 0.000 0.735 38 K CB -1.068 31.428 32.500 -0.006 0.000 1.902 38 K HN 0.710 nan 8.250 nan 0.000 0.411 39 L N -2.071 119.147 121.223 -0.008 0.000 4.988 39 L HA -0.306 4.033 4.340 -0.002 0.000 0.439 39 L C 0.396 177.252 176.870 -0.023 0.000 1.080 39 L CA 1.144 55.980 54.840 -0.008 0.000 1.018 39 L CB -1.051 41.012 42.059 0.006 0.000 1.945 39 L HN 0.481 nan 8.230 nan 0.000 0.782 40 Q N 1.191 120.975 119.800 -0.027 0.000 2.314 40 Q HA 0.385 4.723 4.340 -0.002 0.000 0.257 40 Q C -0.096 175.875 176.000 -0.048 0.000 0.975 40 Q CA 0.041 55.821 55.803 -0.039 0.000 0.933 40 Q CB 1.496 30.216 28.738 -0.031 0.000 1.195 40 Q HN 0.084 nan 8.270 nan 0.000 0.426 41 V N 4.950 124.809 119.914 -0.091 0.000 2.356 41 V HA 0.158 4.277 4.120 -0.002 0.000 0.258 41 V C 0.132 176.249 176.094 0.039 0.000 1.065 41 V CA -0.574 61.682 62.300 -0.073 0.000 0.935 41 V CB 0.083 31.727 31.823 -0.298 0.000 1.061 41 V HN 0.510 nan 8.190 nan 0.000 0.484 42 N N 4.008 122.757 118.700 0.082 0.000 2.421 42 N HA 0.357 5.096 4.740 -0.002 0.000 0.285 42 N C -0.046 175.337 175.510 -0.212 0.000 1.027 42 N CA -0.569 52.463 53.050 -0.030 0.000 0.918 42 N CB 1.901 40.345 38.487 -0.072 0.000 1.152 42 N HN 0.560 nan 8.380 nan 0.000 0.485 43 R N 2.440 122.636 120.500 -0.506 0.000 2.491 43 R HA 0.220 4.559 4.340 -0.002 0.000 0.283 43 R C -2.005 173.794 176.300 -0.835 0.000 1.072 43 R CA -0.834 54.563 56.100 -1.171 0.000 1.048 43 R CB 0.335 30.195 30.300 -0.734 0.000 0.983 43 R HN 0.369 nan 8.270 nan 0.000 0.450 44 P HA 0.052 nan 4.420 nan 0.000 0.275 44 P C -0.916 176.154 177.300 -0.383 0.000 1.266 44 P CA -0.308 62.486 63.100 -0.509 0.000 0.793 44 P CB 0.431 31.875 31.700 -0.427 0.000 1.074 45 E N -0.418 119.586 120.200 -0.325 0.000 2.415 45 E HA -0.049 4.300 4.350 -0.002 0.000 0.262 45 E C 0.073 176.467 176.600 -0.342 0.000 1.038 45 E CA 0.321 56.444 56.400 -0.462 0.000 0.921 45 E CB -0.504 28.791 29.700 -0.676 0.000 0.950 45 E HN 0.555 nan 8.360 nan 0.000 0.438 46 H N -1.304 117.754 119.070 -0.020 0.000 2.839 46 H HA -0.158 4.396 4.556 -0.002 0.000 0.298 46 H C -0.491 174.931 175.328 0.157 0.000 1.224 46 H CA 0.221 56.303 56.048 0.057 0.000 1.144 46 H CB -1.848 27.943 29.762 0.048 0.000 1.372 46 H HN 0.333 nan 8.280 nan 0.000 0.408 47 c N 1.087 119.791 118.600 0.174 0.000 2.887 47 c HA 0.538 5.107 4.570 -0.002 0.000 0.240 47 c C 1.743 176.011 174.090 0.296 0.000 1.872 47 c CA 0.163 56.683 56.329 0.318 0.000 1.626 47 c CB -0.463 42.079 42.510 0.052 0.000 3.115 47 c HN 1.167 nan 8.230 nan 0.000 0.488 48 G N 2.815 111.630 108.800 0.025 0.000 2.566 48 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.280 48 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.280 48 G C -0.401 174.427 174.900 -0.120 0.000 1.225 48 G CA 0.832 45.751 45.100 -0.302 0.000 0.966 48 G HN 0.672 nan 8.290 nan 0.000 0.560 49 D N -0.660 119.682 120.400 -0.096 0.000 2.879 49 D HA 0.496 5.135 4.640 -0.002 0.000 0.351 49 D C 0.620 176.913 176.300 -0.011 0.000 1.239 49 D CA -0.620 53.347 54.000 -0.054 0.000 0.771 49 D CB -0.223 40.542 40.800 -0.059 0.000 1.176 49 D HN 0.622 nan 8.370 nan 0.000 0.496 50 L N 0.547 121.802 121.223 0.053 0.000 2.506 50 L HA 0.207 4.546 4.340 -0.002 0.000 0.281 50 L C -1.653 175.268 176.870 0.085 0.000 1.228 50 L CA -1.241 53.676 54.840 0.127 0.000 0.850 50 L CB 0.111 42.366 42.059 0.328 0.000 1.110 50 L HN 0.106 nan 8.230 nan 0.000 0.496 51 P HA 0.116 nan 4.420 nan 0.000 0.271 51 P C -1.145 176.093 177.300 -0.103 0.000 1.216 51 P CA -0.193 62.873 63.100 -0.058 0.000 0.776 51 P CB 0.641 32.284 31.700 -0.094 0.000 0.881 52 E N 0.864 121.004 120.200 -0.101 0.000 2.183 52 E HA 0.505 4.854 4.350 -0.002 0.000 0.271 52 E C -0.531 175.952 176.600 -0.195 0.000 0.919 52 E CA -0.552 55.775 56.400 -0.121 0.000 0.781 52 E CB 1.529 31.191 29.700 -0.064 0.000 1.140 52 E HN 0.369 nan 8.360 nan 0.000 0.402 53 T N 1.652 116.028 114.554 -0.297 0.000 2.903 53 T HA 0.301 4.650 4.350 -0.002 0.000 0.299 53 T C -0.832 173.773 174.700 -0.158 0.000 1.093 53 T CA -0.910 61.046 62.100 -0.239 0.000 1.002 53 T CB 1.803 70.428 68.868 -0.405 0.000 1.127 53 T HN 0.241 nan 8.240 nan 0.000 0.488 54 K N 2.541 122.917 120.400 -0.039 0.000 2.211 54 K HA 0.494 4.812 4.320 -0.002 0.000 0.275 54 K C -0.326 176.325 176.600 0.085 0.000 1.024 54 K CA -0.630 55.655 56.287 -0.003 0.000 0.887 54 K CB 0.485 32.990 32.500 0.009 0.000 1.084 54 K HN 0.508 nan 8.250 nan 0.000 0.463 55 L N 2.311 123.569 121.223 0.060 0.000 2.467 55 L HA 0.098 4.437 4.340 -0.002 0.000 0.270 55 L C 0.499 177.464 176.870 0.159 0.000 1.205 55 L CA -0.036 54.911 54.840 0.178 0.000 0.828 55 L CB 1.072 43.191 42.059 0.100 0.000 1.101 55 L HN 0.636 nan 8.230 nan 0.000 0.479 56 S N -0.196 115.619 115.700 0.191 0.000 2.557 56 S HA 0.357 4.826 4.470 -0.002 0.000 0.291 56 S C 0.533 175.147 174.600 0.024 0.000 1.116 56 S CA -0.532 57.685 58.200 0.029 0.000 0.992 56 S CB 1.850 64.986 63.200 -0.107 0.000 1.028 56 S HN 0.626 nan 8.310 nan 0.000 0.484 57 S N 3.444 119.153 115.700 0.016 0.000 2.425 57 S HA -0.014 4.455 4.470 -0.002 0.000 0.225 57 S C 1.602 176.203 174.600 0.002 0.000 1.024 57 S CA 0.592 58.807 58.200 0.025 0.000 0.951 57 S CB -0.498 62.717 63.200 0.026 0.000 0.796 57 S HN 0.885 nan 8.310 nan 0.000 0.498 58 E N 2.137 122.321 120.200 -0.027 0.000 2.085 58 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 58 E C 1.911 178.485 176.600 -0.044 0.000 0.994 58 E CA 1.619 57.997 56.400 -0.038 0.000 0.801 58 E CB -0.360 29.306 29.700 -0.057 0.000 0.743 58 E HN 0.789 nan 8.360 nan 0.000 0.453 59 I N -2.237 118.284 120.570 -0.082 0.000 3.444 59 I HA -0.000 4.169 4.170 -0.002 0.000 0.287 59 I C 1.210 177.374 176.117 0.079 0.000 1.302 59 I CA 0.568 61.831 61.300 -0.060 0.000 1.368 59 I CB 0.013 37.904 38.000 -0.183 0.000 1.048 59 I HN -0.105 nan 8.210 nan 0.000 0.487 60 K N 1.131 121.582 120.400 0.085 0.000 2.374 60 K HA 0.209 4.527 4.320 -0.002 0.000 0.196 60 K C 0.047 176.685 176.600 0.063 0.000 1.023 60 K CA -0.087 56.281 56.287 0.135 0.000 1.103 60 K CB 0.187 32.784 32.500 0.162 0.000 0.848 60 K HN 0.514 nan 8.250 nan 0.000 0.528 61 Q N 1.114 120.933 119.800 0.032 0.000 2.352 61 Q HA 0.207 4.546 4.340 -0.002 0.000 0.260 61 Q C -0.165 175.843 176.000 0.013 0.000 0.976 61 Q CA -0.085 55.730 55.803 0.020 0.000 0.881 61 Q CB 1.057 29.800 28.738 0.009 0.000 1.235 61 Q HN 0.148 nan 8.270 nan 0.000 0.419 62 I N 2.718 123.299 120.570 0.019 0.000 2.588 62 I HA 0.050 4.219 4.170 -0.002 0.000 0.283 62 I C 0.094 176.229 176.117 0.029 0.000 1.119 62 I CA 0.141 61.453 61.300 0.020 0.000 1.419 62 I CB 0.365 38.381 38.000 0.027 0.000 1.394 62 I HN 0.414 nan 8.210 nan 0.000 0.562 63 M N 6.358 125.986 119.600 0.045 0.000 2.724 63 M HA 0.516 4.994 4.480 -0.002 0.000 0.310 63 M C -2.367 173.996 176.300 0.105 0.000 1.217 63 M CA -2.453 52.898 55.300 0.084 0.000 0.894 63 M CB 0.626 33.294 32.600 0.113 0.000 1.719 63 M HN 0.138 nan 8.290 nan 0.000 0.479 64 P HA 0.068 nan 4.420 nan 0.000 0.269 64 P C -0.237 177.093 177.300 0.050 0.000 1.217 64 P CA 0.191 63.267 63.100 -0.040 0.000 0.783 64 P CB 0.301 31.814 31.700 -0.310 0.000 0.898 65 D N -2.398 118.006 120.400 0.008 0.000 2.395 65 D HA 0.070 4.709 4.640 -0.002 0.000 0.213 65 D C -0.466 175.876 176.300 0.070 0.000 1.110 65 D CA 0.046 54.118 54.000 0.120 0.000 0.835 65 D CB -0.224 40.647 40.800 0.118 0.000 0.965 65 D HN 0.102 nan 8.370 nan 0.000 0.505 66 T N -0.099 114.348 114.554 -0.178 0.000 2.921 66 T HA 0.452 4.801 4.350 -0.002 0.000 0.297 66 T C -1.474 172.964 174.700 -0.437 0.000 1.013 66 T CA -0.502 61.523 62.100 -0.125 0.000 0.990 66 T CB 1.317 70.156 68.868 -0.047 0.000 1.023 66 T HN -0.045 nan 8.240 nan 0.000 0.447 67 Y N 1.620 121.954 120.300 0.057 0.000 2.477 67 Y HA 0.674 5.223 4.550 -0.002 0.000 0.347 67 Y C -0.359 175.559 175.900 0.030 0.000 0.981 67 Y CA -1.201 56.933 58.100 0.057 0.000 1.033 67 Y CB 1.572 40.074 38.460 0.069 0.000 1.245 67 Y HN 0.381 nan 8.280 nan 0.000 0.455 68 L N 1.364 122.673 121.223 0.144 0.000 2.342 68 L HA 0.691 5.029 4.340 -0.002 0.000 0.271 68 L C 0.768 177.680 176.870 0.070 0.000 1.008 68 L CA -0.948 53.945 54.840 0.087 0.000 0.818 68 L CB 1.930 44.022 42.059 0.054 0.000 1.296 68 L HN 0.944 nan 8.230 nan 0.000 0.427 69 G N 2.197 111.023 108.800 0.043 0.000 2.221 69 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.265 69 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.265 69 G C -0.091 174.803 174.900 -0.009 0.000 1.041 69 G CA -0.421 44.692 45.100 0.021 0.000 0.807 69 G HN 0.289 nan 8.290 nan 0.000 0.502 70 I N 0.293 120.835 120.570 -0.046 0.000 2.337 70 I HA 0.206 4.374 4.170 -0.002 0.000 0.291 70 I C 1.481 177.549 176.117 -0.080 0.000 1.046 70 I CA -0.322 60.892 61.300 -0.143 0.000 1.324 70 I CB 1.069 38.863 38.000 -0.342 0.000 1.409 70 I HN 0.136 nan 8.210 nan 0.000 0.494 71 K N 5.233 125.594 120.400 -0.065 0.000 2.155 71 K HA -0.068 4.250 4.320 -0.002 0.000 0.203 71 K C 0.152 176.730 176.600 -0.037 0.000 1.052 71 K CA 1.142 57.404 56.287 -0.042 0.000 0.948 71 K CB 0.208 32.680 32.500 -0.046 0.000 0.728 71 K HN 0.593 nan 8.250 nan 0.000 0.448 72 K N -0.342 120.026 120.400 -0.053 0.000 2.525 72 K HA 0.462 4.781 4.320 -0.002 0.000 0.254 72 K C -1.252 175.425 176.600 0.128 0.000 0.934 72 K CA -0.892 55.395 56.287 -0.000 0.000 0.802 72 K CB 2.434 34.872 32.500 -0.103 0.000 1.295 72 K HN -0.284 nan 8.250 nan 0.000 0.433 73 V N 1.948 122.002 119.914 0.234 0.000 2.789 73 V HA 0.509 4.628 4.120 -0.002 0.000 0.311 73 V C -1.135 175.139 176.094 0.299 0.000 1.073 73 V CA -0.966 61.512 62.300 0.296 0.000 0.921 73 V CB 1.911 33.836 31.823 0.171 0.000 1.009 73 V HN 0.648 nan 8.190 nan 0.000 0.426 74 V N 3.276 123.321 119.914 0.217 0.000 2.604 74 V HA 0.972 5.091 4.120 -0.002 0.000 0.305 74 V C -0.190 175.922 176.094 0.029 0.000 1.043 74 V CA -0.034 62.272 62.300 0.010 0.000 0.888 74 V CB 1.772 33.382 31.823 -0.355 0.000 0.995 74 V HN 1.234 nan 8.190 nan 0.000 0.429 75 A N 7.025 129.878 122.820 0.054 0.000 2.449 75 A HA 0.989 5.308 4.320 -0.002 0.000 0.302 75 A C -1.072 176.549 177.584 0.061 0.000 1.048 75 A CA -0.468 51.622 52.037 0.087 0.000 0.708 75 A CB 1.625 20.759 19.000 0.223 0.000 1.274 75 A HN 1.720 nan 8.150 nan 0.000 0.410 76 L N -1.497 119.759 121.223 0.056 0.000 2.892 76 L HA 0.994 5.332 4.340 -0.002 0.000 0.269 76 L C -0.652 176.244 176.870 0.043 0.000 1.058 76 L CA -0.670 54.195 54.840 0.042 0.000 0.923 76 L CB 1.363 43.437 42.059 0.025 0.000 1.518 76 L HN 0.873 nan 8.230 nan 0.000 0.402 77 S N -1.424 114.292 115.700 0.027 0.000 2.595 77 S HA 0.462 4.931 4.470 -0.002 0.000 0.270 77 S C -1.675 172.917 174.600 -0.013 0.000 1.145 77 S CA 0.182 58.397 58.200 0.025 0.000 0.825 77 S CB 1.490 64.722 63.200 0.054 0.000 1.107 77 S HN 1.001 nan 8.310 nan 0.000 0.461 78 D N 0.580 120.941 120.400 -0.065 0.000 2.699 78 D HA -0.135 4.504 4.640 -0.002 0.000 0.239 78 D C 0.811 177.015 176.300 -0.160 0.000 1.136 78 D CA 0.815 54.698 54.000 -0.195 0.000 0.668 78 D CB -1.460 39.347 40.800 0.013 0.000 1.060 78 D HN 0.245 nan 8.370 nan 0.000 0.429 79 V N 0.055 119.874 119.914 -0.159 0.000 2.515 79 V HA -0.227 3.891 4.120 -0.002 0.000 0.250 79 V C 1.255 177.343 176.094 -0.011 0.000 1.058 79 V CA 1.560 63.824 62.300 -0.060 0.000 1.064 79 V CB -0.431 31.374 31.823 -0.031 0.000 0.675 79 V HN 0.665 nan 8.190 nan 0.000 0.461 80 H N -0.416 118.632 119.070 -0.036 0.000 2.604 80 H HA -0.201 4.354 4.556 -0.002 0.000 0.321 80 H C 1.553 176.886 175.328 0.009 0.000 1.132 80 H CA 1.093 57.116 56.048 -0.041 0.000 1.129 80 H CB -1.505 28.210 29.762 -0.079 0.000 1.526 80 H HN 0.695 nan 8.280 nan 0.000 0.415 81 G N 0.547 109.387 108.800 0.068 0.000 2.155 81 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.257 81 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.257 81 G C 0.315 175.229 174.900 0.023 0.000 0.983 81 G CA 0.442 45.576 45.100 0.056 0.000 0.676 81 G HN 0.463 nan 8.290 nan 0.000 0.528 82 Q N -0.410 119.416 119.800 0.044 0.000 2.771 82 Q HA 0.360 4.699 4.340 -0.002 0.000 0.239 82 Q C 0.831 176.848 176.000 0.027 0.000 1.231 82 Q CA -0.678 55.144 55.803 0.032 0.000 1.056 82 Q CB 0.232 29.002 28.738 0.053 0.000 1.284 82 Q HN 0.666 nan 8.270 nan 0.000 0.558 83 Y N 2.830 123.065 120.300 -0.108 0.000 2.145 83 Y HA -0.256 4.292 4.550 -0.002 0.000 0.286 83 Y C 1.125 176.957 175.900 -0.114 0.000 1.145 83 Y CA 1.990 60.019 58.100 -0.118 0.000 1.148 83 Y CB 0.542 38.925 38.460 -0.128 0.000 0.981 83 Y HN 0.364 nan 8.280 nan 0.000 0.507 84 D N -0.190 120.143 120.400 -0.112 0.000 2.123 84 D HA -0.204 4.435 4.640 -0.002 0.000 0.196 84 D C 2.369 178.582 176.300 -0.146 0.000 0.992 84 D CA 1.849 55.749 54.000 -0.167 0.000 0.833 84 D CB -0.585 40.225 40.800 0.016 0.000 0.954 84 D HN 0.350 nan 8.370 nan 0.000 0.455 85 V N 1.137 121.023 119.914 -0.046 0.000 2.307 85 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 85 V C 2.493 178.598 176.094 0.019 0.000 1.045 85 V CA 1.074 63.400 62.300 0.044 0.000 1.024 85 V CB -0.527 31.280 31.823 -0.025 0.000 0.651 85 V HN 0.118 nan 8.190 nan 0.000 0.449 86 L N -0.136 121.027 121.223 -0.099 0.000 2.012 86 L HA -0.167 4.171 4.340 -0.002 0.000 0.210 86 L C 2.215 178.955 176.870 -0.217 0.000 1.073 86 L CA 2.027 56.802 54.840 -0.108 0.000 0.748 86 L CB -0.704 41.297 42.059 -0.097 0.000 0.891 86 L HN 0.281 nan 8.230 nan 0.000 0.431 87 L N -1.043 119.881 121.223 -0.498 0.000 2.017 87 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 87 L C 2.357 179.055 176.870 -0.287 0.000 1.073 87 L CA 2.419 56.916 54.840 -0.572 0.000 0.745 87 L CB -0.976 40.548 42.059 -0.892 0.000 0.894 87 L HN 0.341 nan 8.230 nan 0.000 0.432 88 T N -0.249 114.173 114.554 -0.219 0.000 2.746 88 T HA -0.188 4.161 4.350 -0.002 0.000 0.267 88 T C 1.777 176.352 174.700 -0.208 0.000 1.039 88 T CA 1.687 63.667 62.100 -0.199 0.000 1.142 88 T CB -0.395 68.364 68.868 -0.182 0.000 0.866 88 T HN 0.313 nan 8.240 nan 0.000 0.444 89 L N 1.012 122.205 121.223 -0.051 0.000 2.017 89 L HA 0.030 4.369 4.340 -0.002 0.000 0.208 89 L C 2.096 178.931 176.870 -0.059 0.000 1.073 89 L CA 1.669 56.507 54.840 -0.003 0.000 0.745 89 L CB -0.681 41.480 42.059 0.170 0.000 0.894 89 L HN 0.253 nan 8.230 nan 0.000 0.432 90 L N -0.926 120.265 121.223 -0.053 0.000 2.141 90 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 90 L C 2.550 179.378 176.870 -0.069 0.000 1.094 90 L CA 1.101 55.913 54.840 -0.048 0.000 0.763 90 L CB -0.559 41.522 42.059 0.037 0.000 0.908 90 L HN 0.265 nan 8.230 nan 0.000 0.437 91 K N -0.055 120.292 120.400 -0.089 0.000 2.025 91 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 91 K C 2.168 178.707 176.600 -0.102 0.000 1.049 91 K CA 0.931 57.165 56.287 -0.088 0.000 0.933 91 K CB -0.004 32.433 32.500 -0.105 0.000 0.714 91 K HN 0.098 nan 8.250 nan 0.000 0.438 92 K N 0.725 121.042 120.400 -0.139 0.000 2.147 92 K HA -0.115 4.204 4.320 -0.002 0.000 0.205 92 K C 1.841 178.384 176.600 -0.094 0.000 1.049 92 K CA 1.175 57.378 56.287 -0.139 0.000 0.936 92 K CB 0.064 32.434 32.500 -0.216 0.000 0.722 92 K HN 0.195 nan 8.250 nan 0.000 0.446 93 Q N 0.437 120.185 119.800 -0.088 0.000 2.360 93 Q HA 0.068 4.407 4.340 -0.002 0.000 0.202 93 Q C -0.203 175.755 176.000 -0.070 0.000 0.915 93 Q CA 0.054 55.815 55.803 -0.071 0.000 0.943 93 Q CB 0.530 29.222 28.738 -0.076 0.000 1.064 93 Q HN 0.222 nan 8.270 nan 0.000 0.511 94 K N 0.232 120.589 120.400 -0.072 0.000 3.192 94 K HA -0.161 4.158 4.320 -0.002 0.000 0.278 94 K C 0.573 177.128 176.600 -0.076 0.000 1.164 94 K CA 0.287 56.540 56.287 -0.057 0.000 0.816 94 K CB -1.120 31.362 32.500 -0.030 0.000 1.256 94 K HN 0.159 nan 8.250 nan 0.000 0.497 95 I N 0.238 120.720 120.570 -0.145 0.000 2.716 95 I HA 0.010 4.178 4.170 -0.002 0.000 0.259 95 I C 1.523 177.499 176.117 -0.235 0.000 1.172 95 I CA 1.149 62.276 61.300 -0.289 0.000 1.478 95 I CB -0.623 37.124 38.000 -0.422 0.000 1.104 95 I HN 0.291 nan 8.210 nan 0.000 0.439 96 I N -1.391 119.124 120.570 -0.091 0.000 3.108 96 I HA 0.532 4.701 4.170 -0.002 0.000 0.312 96 I C -0.721 175.398 176.117 0.004 0.000 1.095 96 I CA -1.078 60.221 61.300 -0.001 0.000 1.000 96 I CB 1.996 40.076 38.000 0.134 0.000 1.229 96 I HN -0.130 nan 8.210 nan 0.000 0.454 97 D N 0.839 121.262 120.400 0.039 0.000 2.466 97 D HA 0.185 4.824 4.640 -0.002 0.000 0.262 97 D C 0.770 177.087 176.300 0.028 0.000 1.177 97 D CA -0.658 53.357 54.000 0.025 0.000 1.035 97 D CB 1.249 42.069 40.800 0.033 0.000 1.105 97 D HN 0.527 nan 8.370 nan 0.000 0.551 98 S N -1.406 114.303 115.700 0.015 0.000 2.515 98 S HA -0.093 4.376 4.470 -0.002 0.000 0.231 98 S C 0.749 175.366 174.600 0.028 0.000 0.987 98 S CA 0.403 58.607 58.200 0.007 0.000 0.936 98 S CB -0.488 62.709 63.200 -0.005 0.000 0.766 98 S HN 0.364 nan 8.310 nan 0.000 0.528 99 D N 0.576 121.006 120.400 0.050 0.000 2.363 99 D HA 0.118 4.757 4.640 -0.002 0.000 0.220 99 D C 1.501 177.873 176.300 0.119 0.000 0.994 99 D CA 0.904 54.946 54.000 0.070 0.000 0.890 99 D CB -0.013 40.827 40.800 0.067 0.000 0.906 99 D HN 0.569 nan 8.370 nan 0.000 0.530 100 G N 1.253 110.136 108.800 0.138 0.000 2.141 100 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.242 100 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.242 100 G C -0.019 175.067 174.900 0.310 0.000 0.982 100 G CA -0.213 45.042 45.100 0.259 0.000 0.662 100 G HN 0.350 nan 8.290 nan 0.000 0.527 101 N N -0.304 118.516 118.700 0.200 0.000 2.509 101 N HA 0.373 5.112 4.740 -0.002 0.000 0.287 101 N C 0.340 175.984 175.510 0.224 0.000 1.121 101 N CA -0.642 52.526 53.050 0.198 0.000 0.977 101 N CB 0.734 39.311 38.487 0.150 0.000 1.167 101 N HN 0.316 nan 8.380 nan 0.000 0.476 102 W N 1.721 123.039 121.300 0.031 0.000 2.409 102 W HA -0.005 4.655 4.660 -0.001 0.000 0.338 102 W C -0.409 176.151 176.519 0.068 0.000 1.273 102 W CA 0.078 57.446 57.345 0.037 0.000 1.299 102 W CB 0.149 29.613 29.460 0.007 0.000 1.192 102 W HN 0.554 nan 8.180 nan 0.000 0.565 103 A N 6.264 128.871 122.820 -0.355 0.000 2.605 103 A HA 0.143 4.462 4.320 -0.002 0.000 0.292 103 A C -0.084 177.285 177.584 -0.359 0.000 1.055 103 A CA -0.417 51.479 52.037 -0.236 0.000 0.969 103 A CB -0.426 18.517 19.000 -0.094 0.000 1.236 103 A HN 0.553 nan 8.150 nan 0.000 0.534 104 F N 0.857 120.094 119.950 -1.187 0.000 2.639 104 F HA 0.430 4.956 4.527 -0.003 0.000 0.300 104 F C 1.414 176.995 175.800 -0.365 0.000 1.109 104 F CA 0.150 57.629 58.000 -0.869 0.000 1.335 104 F CB -0.122 38.113 39.000 -1.275 0.000 1.014 104 F HN 0.469 nan 8.300 nan 0.000 0.537 105 G N 1.252 109.989 108.800 -0.106 0.000 2.611 105 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.301 105 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.301 105 G C 0.957 176.040 174.900 0.304 0.000 1.233 105 G CA 0.543 45.711 45.100 0.113 0.000 0.993 105 G HN 0.413 nan 8.290 nan 0.000 0.553 106 E N 1.699 121.967 120.200 0.114 0.000 2.476 106 E HA 0.332 4.681 4.350 -0.002 0.000 0.191 106 E C 1.586 178.295 176.600 0.181 0.000 1.064 106 E CA 0.117 56.606 56.400 0.148 0.000 0.866 106 E CB -0.009 29.733 29.700 0.070 0.000 0.952 106 E HN 0.702 nan 8.360 nan 0.000 0.492 107 G N 0.304 109.122 108.800 0.030 0.000 2.664 107 G HA2 0.010 3.969 3.960 -0.002 0.000 0.242 107 G HA3 0.010 3.969 3.960 -0.002 0.000 0.242 107 G C -0.544 174.749 174.900 0.656 0.000 1.225 107 G CA -0.302 44.806 45.100 0.015 0.000 0.849 107 G HN 0.261 nan 8.290 nan 0.000 0.581 108 H N -0.206 119.097 119.070 0.389 0.000 2.469 108 H HA 0.356 4.911 4.556 -0.002 0.000 0.342 108 H C -0.246 175.326 175.328 0.408 0.000 1.115 108 H CA -0.653 55.602 56.048 0.344 0.000 1.204 108 H CB 2.118 31.979 29.762 0.165 0.000 1.492 108 H HN 0.410 nan 8.280 nan 0.000 0.499 109 M N 3.797 123.650 119.600 0.421 0.000 2.268 109 M HA 0.366 4.845 4.480 -0.002 0.000 0.344 109 M C -1.659 174.722 176.300 0.135 0.000 1.106 109 M CA -0.876 54.564 55.300 0.232 0.000 1.010 109 M CB 0.963 33.713 32.600 0.249 0.000 1.649 109 M HN 0.268 nan 8.290 nan 0.000 0.443 110 V N 6.239 126.168 119.914 0.026 0.000 2.378 110 V HA 0.389 4.508 4.120 -0.002 0.000 0.288 110 V C -0.506 175.588 176.094 -0.001 0.000 1.016 110 V CA -0.626 61.640 62.300 -0.057 0.000 0.840 110 V CB 1.310 32.905 31.823 -0.380 0.000 0.994 110 V HN 0.956 nan 8.190 nan 0.000 0.431 111 M N 5.443 125.048 119.600 0.008 0.000 2.055 111 M HA 0.322 4.801 4.480 -0.002 0.000 0.347 111 M C 0.746 177.050 176.300 0.007 0.000 1.123 111 M CA -0.120 55.188 55.300 0.013 0.000 1.035 111 M CB 0.941 33.545 32.600 0.007 0.000 1.484 111 M HN 0.692 nan 8.290 nan 0.000 0.428 112 T N 2.257 116.840 114.554 0.049 0.000 3.467 112 T HA 0.617 4.966 4.350 -0.002 0.000 0.232 112 T C 0.673 175.446 174.700 0.121 0.000 0.876 112 T CA 0.053 62.202 62.100 0.081 0.000 0.939 112 T CB -1.452 67.495 68.868 0.131 0.000 1.165 112 T HN 1.232 nan 8.240 nan 0.000 0.615 113 G N 1.073 109.860 108.800 -0.023 0.000 2.661 113 G HA2 0.132 4.091 3.960 -0.002 0.000 0.685 113 G HA3 0.132 4.091 3.960 -0.002 0.000 0.685 113 G C -0.635 174.128 174.900 -0.230 0.000 1.298 113 G CA -0.454 44.535 45.100 -0.186 0.000 0.855 113 G HN 0.464 nan 8.290 nan 0.000 0.560 114 D N -1.230 118.957 120.400 -0.356 0.000 2.760 114 D HA -0.134 4.505 4.640 -0.002 0.000 0.244 114 D C 1.496 177.539 176.300 -0.429 0.000 1.123 114 D CA 1.595 55.353 54.000 -0.403 0.000 0.719 114 D CB -0.858 39.622 40.800 -0.534 0.000 1.045 114 D HN 0.586 nan 8.370 nan 0.000 0.426 115 M N -1.159 118.317 119.600 -0.208 0.000 2.236 115 M HA 0.126 4.604 4.480 -0.002 0.000 0.266 115 M C 0.854 177.032 176.300 -0.204 0.000 1.070 115 M CA 0.980 56.153 55.300 -0.212 0.000 1.137 115 M CB 0.001 32.467 32.600 -0.224 0.000 1.378 115 M HN 0.154 nan 8.290 nan 0.000 0.426 116 F N 1.060 120.945 119.950 -0.109 0.000 2.403 116 F HA 0.304 4.830 4.527 -0.002 0.000 0.320 116 F C 0.536 176.409 175.800 0.122 0.000 1.176 116 F CA -0.357 57.640 58.000 -0.004 0.000 1.206 116 F CB 0.324 39.336 39.000 0.020 0.000 1.235 116 F HN 0.106 nan 8.300 nan 0.000 0.565 117 D N 0.159 120.802 120.400 0.406 0.000 10.694 117 D HA -0.177 4.462 4.640 -0.002 0.000 0.343 117 D C 0.711 177.157 176.300 0.243 0.000 3.140 117 D CA 0.608 54.814 54.000 0.343 0.000 2.670 117 D CB -0.080 40.946 40.800 0.375 0.000 1.232 117 D HN 0.739 nan 8.370 nan 0.000 0.946 118 R N -0.946 119.677 120.500 0.205 0.000 1.706 118 R HA -0.246 4.093 4.340 -0.002 0.000 0.091 118 R C 0.961 177.445 176.300 0.308 0.000 0.932 118 R CA 2.430 58.626 56.100 0.159 0.000 1.944 118 R CB -1.614 28.655 30.300 -0.052 0.000 0.506 118 R HN 0.807 nan 8.270 nan 0.000 0.707 119 G N -0.772 108.207 108.800 0.299 0.000 2.562 119 G HA2 0.269 4.228 3.960 -0.002 0.000 0.275 119 G HA3 0.269 4.228 3.960 -0.002 0.000 0.275 119 G C 0.367 175.454 174.900 0.312 0.000 1.196 119 G CA 0.200 45.499 45.100 0.332 0.000 0.908 119 G HN 0.654 nan 8.290 nan 0.000 0.524 120 H N -1.896 117.186 119.070 0.021 0.000 2.549 120 H HA 0.186 4.741 4.556 -0.002 0.000 0.279 120 H C 0.269 175.614 175.328 0.027 0.000 1.018 120 H CA -0.038 55.857 56.048 -0.255 0.000 1.175 120 H CB 0.470 29.969 29.762 -0.438 0.000 1.485 120 H HN 0.537 nan 8.280 nan 0.000 0.543 121 Q N 1.235 120.884 119.800 -0.253 0.000 2.217 121 Q HA 0.243 4.582 4.340 -0.002 0.000 0.340 121 Q C 0.784 176.781 176.000 -0.004 0.000 0.893 121 Q CA -0.203 55.513 55.803 -0.146 0.000 1.142 121 Q CB 1.707 30.302 28.738 -0.239 0.000 1.288 121 Q HN 0.071 nan 8.270 nan 0.000 0.426 122 V N 0.418 120.395 119.914 0.104 0.000 2.295 122 V HA -0.315 3.803 4.120 -0.002 0.000 0.246 122 V C 1.519 177.529 176.094 -0.140 0.000 1.049 122 V CA 2.361 64.623 62.300 -0.063 0.000 1.024 122 V CB -0.336 31.407 31.823 -0.133 0.000 0.648 122 V HN 0.560 nan 8.190 nan 0.000 0.447 123 N N -0.372 118.299 118.700 -0.048 0.000 2.244 123 N HA -0.159 4.580 4.740 -0.002 0.000 0.183 123 N C 1.752 177.261 175.510 -0.001 0.000 1.016 123 N CA 0.997 54.006 53.050 -0.068 0.000 0.866 123 N CB -0.108 38.367 38.487 -0.021 0.000 0.980 123 N HN 0.506 nan 8.380 nan 0.000 0.430 124 E N 0.337 120.500 120.200 -0.063 0.000 2.051 124 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 124 E C 1.987 178.528 176.600 -0.100 0.000 0.991 124 E CA 0.707 56.953 56.400 -0.256 0.000 0.799 124 E CB -0.341 28.976 29.700 -0.639 0.000 0.748 124 E HN 0.105 nan 8.360 nan 0.000 0.449 125 V N 0.799 120.728 119.914 0.025 0.000 2.295 125 V HA -0.256 3.862 4.120 -0.002 0.000 0.246 125 V C 2.251 178.422 176.094 0.128 0.000 1.049 125 V CA 1.620 64.029 62.300 0.181 0.000 1.024 125 V CB -0.540 31.322 31.823 0.065 0.000 0.648 125 V HN 0.228 nan 8.190 nan 0.000 0.447 126 L N -1.820 119.352 121.223 -0.086 0.000 2.017 126 L HA -0.187 4.151 4.340 -0.002 0.000 0.208 126 L C 2.433 179.158 176.870 -0.240 0.000 1.073 126 L CA 2.040 56.773 54.840 -0.178 0.000 0.745 126 L CB -0.561 41.236 42.059 -0.436 0.000 0.894 126 L HN 0.367 nan 8.230 nan 0.000 0.432 127 W N -0.925 120.304 121.300 -0.119 0.000 2.425 127 W HA -0.198 4.461 4.660 -0.002 0.000 0.277 127 W C 2.450 178.963 176.519 -0.010 0.000 1.231 127 W CA 0.273 57.508 57.345 -0.183 0.000 1.248 127 W CB -0.228 29.102 29.460 -0.216 0.000 1.117 127 W HN 0.061 nan 8.180 nan 0.000 0.568 128 F N 0.480 120.528 119.950 0.163 0.000 2.146 128 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 128 F C 2.162 178.068 175.800 0.177 0.000 1.096 128 F CA 1.583 59.702 58.000 0.199 0.000 1.275 128 F CB -0.449 38.742 39.000 0.318 0.000 1.008 128 F HN -0.269 nan 8.300 nan 0.000 0.480 129 M N -0.817 118.836 119.600 0.089 0.000 2.229 129 M HA -0.178 4.301 4.480 -0.002 0.000 0.264 129 M C 2.097 178.425 176.300 0.047 0.000 1.063 129 M CA 1.302 56.619 55.300 0.028 0.000 1.114 129 M CB -1.785 30.970 32.600 0.258 0.000 1.387 129 M HN 0.382 nan 8.290 nan 0.000 0.420 130 Y N 1.387 121.503 120.300 -0.306 0.000 2.181 130 Y HA -0.283 4.265 4.550 -0.002 0.000 0.288 130 Y C 2.672 178.406 175.900 -0.277 0.000 1.146 130 Y CA 2.400 60.131 58.100 -0.615 0.000 1.164 130 Y CB -0.451 37.392 38.460 -1.028 0.000 0.982 130 Y HN 0.369 nan 8.280 nan 0.000 0.515 131 Q N -0.038 119.806 119.800 0.073 0.000 2.084 131 Q HA -0.184 4.154 4.340 -0.002 0.000 0.202 131 Q C 2.205 178.123 176.000 -0.136 0.000 0.978 131 Q CA 2.062 57.874 55.803 0.015 0.000 0.844 131 Q CB -0.327 28.449 28.738 0.063 0.000 0.898 131 Q HN 0.617 nan 8.270 nan 0.000 0.426 132 L N 0.683 121.759 121.223 -0.245 0.000 2.083 132 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 132 L C 2.265 178.940 176.870 -0.326 0.000 1.083 132 L CA 1.272 55.956 54.840 -0.260 0.000 0.752 132 L CB -0.515 41.344 42.059 -0.335 0.000 0.899 132 L HN 0.414 nan 8.230 nan 0.000 0.433 133 D N -0.115 120.127 120.400 -0.263 0.000 2.104 133 D HA -0.272 4.367 4.640 -0.002 0.000 0.194 133 D C 2.111 178.200 176.300 -0.352 0.000 0.994 133 D CA 1.473 55.304 54.000 -0.281 0.000 0.830 133 D CB 0.126 40.879 40.800 -0.078 0.000 0.959 133 D HN 0.135 nan 8.370 nan 0.000 0.452 134 Q N 0.315 119.927 119.800 -0.314 0.000 2.079 134 Q HA -0.092 4.246 4.340 -0.002 0.000 0.200 134 Q C 2.206 178.045 176.000 -0.268 0.000 0.974 134 Q CA 1.611 57.251 55.803 -0.272 0.000 0.840 134 Q CB -0.285 28.319 28.738 -0.223 0.000 0.898 134 Q HN 0.420 nan 8.270 nan 0.000 0.430 135 Q N -0.756 118.885 119.800 -0.265 0.000 2.119 135 Q HA -0.044 4.295 4.340 -0.002 0.000 0.201 135 Q C 2.016 177.724 176.000 -0.486 0.000 0.972 135 Q CA 1.201 56.870 55.803 -0.224 0.000 0.847 135 Q CB -0.223 28.481 28.738 -0.056 0.000 0.903 135 Q HN 0.490 nan 8.270 nan 0.000 0.433 136 A N 1.262 123.513 122.820 -0.949 0.000 1.877 136 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 136 A C 2.021 179.181 177.584 -0.706 0.000 1.186 136 A CA 1.158 52.255 52.037 -1.566 0.000 0.620 136 A CB -0.300 17.502 19.000 -1.997 0.000 0.822 136 A HN 0.119 nan 8.150 nan 0.000 0.443 137 R N 0.333 120.529 120.500 -0.506 0.000 2.081 137 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 137 R C 1.465 177.648 176.300 -0.195 0.000 1.131 137 R CA 1.526 57.443 56.100 -0.305 0.000 0.960 137 R CB -1.080 29.075 30.300 -0.241 0.000 0.856 137 R HN 0.541 nan 8.270 nan 0.000 0.436 138 D N 0.496 120.789 120.400 -0.179 0.000 2.221 138 D HA -0.114 4.525 4.640 -0.002 0.000 0.204 138 D C 1.332 177.605 176.300 -0.045 0.000 0.982 138 D CA 1.450 55.395 54.000 -0.092 0.000 0.857 138 D CB -0.031 40.727 40.800 -0.069 0.000 0.934 138 D HN 0.245 nan 8.370 nan 0.000 0.475 139 A N -0.739 122.051 122.820 -0.049 0.000 2.275 139 A HA 0.474 4.793 4.320 -0.002 0.000 0.212 139 A C 1.712 179.334 177.584 0.062 0.000 1.201 139 A CA 0.875 52.953 52.037 0.068 0.000 0.843 139 A CB 0.100 19.254 19.000 0.257 0.000 0.873 139 A HN 0.217 nan 8.150 nan 0.000 0.492 140 G N -2.075 106.721 108.800 -0.008 0.000 2.157 140 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.248 140 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.248 140 G C 0.691 175.615 174.900 0.041 0.000 0.979 140 G CA 0.342 45.452 45.100 0.017 0.000 0.650 140 G HN 1.341 nan 8.290 nan 0.000 0.529 141 G N -1.264 107.533 108.800 -0.005 0.000 2.971 141 G HA2 0.868 4.827 3.960 -0.002 0.000 0.235 141 G HA3 0.868 4.827 3.960 -0.002 0.000 0.235 141 G C -0.453 174.215 174.900 -0.387 0.000 1.351 141 G CA -0.276 44.833 45.100 0.015 0.000 1.039 141 G HN 1.031 nan 8.290 nan 0.000 0.563 142 M N -0.524 118.709 119.600 -0.612 0.000 2.414 142 M HA 0.466 4.945 4.480 -0.002 0.000 0.287 142 M C -1.875 173.987 176.300 -0.730 0.000 1.181 142 M CA -0.558 54.221 55.300 -0.868 0.000 0.933 142 M CB 2.253 34.058 32.600 -1.325 0.000 1.732 142 M HN 0.304 nan 8.290 nan 0.000 0.486 143 V N 4.136 123.652 119.914 -0.664 0.000 2.398 143 V HA 0.431 4.550 4.120 -0.002 0.000 0.286 143 V C -0.517 175.285 176.094 -0.488 0.000 1.026 143 V CA -0.576 61.475 62.300 -0.414 0.000 0.868 143 V CB 1.343 33.000 31.823 -0.277 0.000 0.982 143 V HN 0.720 nan 8.190 nan 0.000 0.443 144 H N 5.659 124.607 119.070 -0.204 0.000 2.741 144 H HA 0.295 4.850 4.556 -0.002 0.000 0.282 144 H C -0.793 174.437 175.328 -0.163 0.000 1.122 144 H CA -0.753 55.181 56.048 -0.191 0.000 1.293 144 H CB 1.346 30.985 29.762 -0.206 0.000 1.415 144 H HN 0.271 nan 8.280 nan 0.000 0.472 145 L N 5.595 126.746 121.223 -0.120 0.000 2.295 145 L HA 0.211 4.550 4.340 -0.002 0.000 0.288 145 L C 0.438 177.198 176.870 -0.182 0.000 1.079 145 L CA 0.107 54.840 54.840 -0.178 0.000 0.830 145 L CB 0.027 41.878 42.059 -0.347 0.000 1.200 145 L HN 0.419 nan 8.230 nan 0.000 0.438 146 L N 3.574 124.721 121.223 -0.127 0.000 2.379 146 L HA 0.466 4.805 4.340 -0.002 0.000 0.269 146 L C 0.440 177.191 176.870 -0.198 0.000 1.084 146 L CA -0.679 54.078 54.840 -0.140 0.000 0.802 146 L CB 1.210 43.219 42.059 -0.085 0.000 1.175 146 L HN 0.394 nan 8.230 nan 0.000 0.448 147 M N 1.657 121.111 119.600 -0.244 0.000 2.162 147 M HA 0.255 4.733 4.480 -0.002 0.000 0.356 147 M C 0.413 176.484 176.300 -0.382 0.000 1.303 147 M CA 0.017 55.138 55.300 -0.298 0.000 1.116 147 M CB 0.641 33.042 32.600 -0.331 0.000 1.632 147 M HN 0.701 nan 8.290 nan 0.000 0.469 148 G N 2.451 110.976 108.800 -0.459 0.000 2.613 148 G HA2 0.323 4.282 3.960 -0.002 0.000 0.303 148 G HA3 0.323 4.282 3.960 -0.002 0.000 0.303 148 G C 0.591 175.100 174.900 -0.653 0.000 1.312 148 G CA -0.597 43.988 45.100 -0.858 0.000 1.036 148 G HN 0.856 nan 8.290 nan 0.000 0.513 149 N N -1.961 116.279 118.700 -0.766 0.000 2.244 149 N HA -0.165 4.574 4.740 -0.002 0.000 0.183 149 N C 1.467 176.722 175.510 -0.425 0.000 1.016 149 N CA 1.155 53.789 53.050 -0.693 0.000 0.866 149 N CB -0.192 37.383 38.487 -1.519 0.000 0.980 149 N HN 0.530 nan 8.380 nan 0.000 0.430 150 H N -0.071 118.824 119.070 -0.292 0.000 2.436 150 H HA 0.032 4.586 4.556 -0.002 0.000 0.294 150 H C 1.280 176.528 175.328 -0.133 0.000 1.048 150 H CA 1.105 57.107 56.048 -0.077 0.000 1.353 150 H CB 0.297 30.103 29.762 0.072 0.000 1.414 150 H HN 0.379 nan 8.280 nan 0.000 0.536 151 E N 1.089 121.241 120.200 -0.080 0.000 2.085 151 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 151 E C 2.345 178.826 176.600 -0.199 0.000 0.994 151 E CA 1.031 57.318 56.400 -0.190 0.000 0.801 151 E CB -0.103 29.523 29.700 -0.124 0.000 0.743 151 E HN 0.526 nan 8.360 nan 0.000 0.453 152 Q N -0.516 119.205 119.800 -0.132 0.000 2.084 152 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 152 Q C 2.254 178.281 176.000 0.046 0.000 0.978 152 Q CA 1.305 57.108 55.803 0.001 0.000 0.844 152 Q CB -0.149 28.623 28.738 0.057 0.000 0.898 152 Q HN 0.331 nan 8.270 nan 0.000 0.426 153 M N -0.184 119.435 119.600 0.031 0.000 2.067 153 M HA -0.181 4.298 4.480 -0.002 0.000 0.260 153 M C 2.286 178.604 176.300 0.030 0.000 1.069 153 M CA 1.240 56.592 55.300 0.087 0.000 1.117 153 M CB -0.223 32.444 32.600 0.113 0.000 1.334 153 M HN 0.081 nan 8.290 nan 0.000 0.407 154 V N 0.864 120.731 119.914 -0.078 0.000 2.295 154 V HA -0.274 3.844 4.120 -0.002 0.000 0.246 154 V C 2.279 178.308 176.094 -0.108 0.000 1.049 154 V CA 1.666 63.892 62.300 -0.123 0.000 1.024 154 V CB -0.632 30.867 31.823 -0.540 0.000 0.648 154 V HN 0.475 nan 8.190 nan 0.000 0.447 155 L N 0.244 121.368 121.223 -0.165 0.000 2.191 155 L HA -0.073 4.266 4.340 -0.002 0.000 0.212 155 L C 2.389 179.263 176.870 0.006 0.000 1.103 155 L CA 1.588 56.389 54.840 -0.065 0.000 0.769 155 L CB -0.903 41.126 42.059 -0.050 0.000 0.908 155 L HN 0.506 nan 8.230 nan 0.000 0.438 156 G N -1.462 107.353 108.800 0.024 0.000 2.777 156 G HA2 0.237 4.196 3.960 -0.002 0.000 0.211 156 G HA3 0.237 4.196 3.960 -0.002 0.000 0.211 156 G C 1.177 176.107 174.900 0.050 0.000 1.149 156 G CA 0.557 45.681 45.100 0.041 0.000 0.785 156 G HN 0.502 nan 8.290 nan 0.000 0.536 157 G N -0.051 108.786 108.800 0.062 0.000 2.148 157 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.203 157 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.203 157 G C -0.158 174.787 174.900 0.075 0.000 0.993 157 G CA 0.154 45.297 45.100 0.071 0.000 0.661 157 G HN 0.506 nan 8.290 nan 0.000 0.518 158 D N 0.890 121.343 120.400 0.088 0.000 2.456 158 D HA 0.454 5.093 4.640 -0.002 0.000 0.219 158 D C 1.275 177.621 176.300 0.078 0.000 1.126 158 D CA -0.437 53.615 54.000 0.086 0.000 0.890 158 D CB 0.077 40.959 40.800 0.137 0.000 1.025 158 D HN 0.244 nan 8.370 nan 0.000 0.511 159 L N 3.818 125.060 121.223 0.031 0.000 2.928 159 L HA 0.313 4.652 4.340 -0.002 0.000 0.246 159 L C 1.996 178.817 176.870 -0.081 0.000 1.239 159 L CA -0.326 54.528 54.840 0.023 0.000 1.035 159 L CB 0.207 42.296 42.059 0.050 0.000 1.360 159 L HN 0.138 nan 8.230 nan 0.000 0.529 160 R N -0.172 120.189 120.500 -0.232 0.000 2.152 160 R HA -0.103 4.236 4.340 -0.002 0.000 0.232 160 R C 0.702 176.679 176.300 -0.537 0.000 1.117 160 R CA 1.529 57.319 56.100 -0.517 0.000 0.981 160 R CB -0.020 29.692 30.300 -0.980 0.000 0.870 160 R HN 0.397 nan 8.270 nan 0.000 0.451 161 Y N -0.699 119.671 120.300 0.115 0.000 2.636 161 Y HA 0.224 4.772 4.550 -0.002 0.000 0.260 161 Y C 0.092 176.062 175.900 0.116 0.000 1.177 161 Y CA -0.735 57.446 58.100 0.135 0.000 1.209 161 Y CB 0.811 39.427 38.460 0.260 0.000 1.166 161 Y HN -0.252 nan 8.280 nan 0.000 0.531 162 V N 1.813 121.798 119.914 0.119 0.000 2.555 162 V HA -0.057 4.062 4.120 -0.002 0.000 0.286 162 V C 0.725 176.914 176.094 0.158 0.000 1.044 162 V CA -0.670 61.660 62.300 0.049 0.000 1.026 162 V CB 0.177 31.811 31.823 -0.316 0.000 0.981 162 V HN 0.345 nan 8.190 nan 0.000 0.480 163 H N 3.769 122.972 119.070 0.222 0.000 2.972 163 H HA -0.024 4.530 4.556 -0.002 0.000 0.343 163 H C 1.198 176.582 175.328 0.093 0.000 1.054 163 H CA 0.825 56.979 56.048 0.176 0.000 1.412 163 H CB 0.799 30.698 29.762 0.229 0.000 1.385 163 H HN 0.837 nan 8.280 nan 0.000 0.600 164 Q N 4.613 124.391 119.800 -0.037 0.000 2.197 164 Q HA -0.229 4.109 4.340 -0.002 0.000 0.207 164 Q C 2.176 178.246 176.000 0.116 0.000 0.984 164 Q CA 2.080 57.897 55.803 0.024 0.000 0.869 164 Q CB 0.013 28.697 28.738 -0.090 0.000 0.906 164 Q HN 0.785 nan 8.270 nan 0.000 0.426 165 R N -1.095 119.554 120.500 0.247 0.000 2.193 165 R HA -0.174 4.164 4.340 -0.002 0.000 0.229 165 R C 1.058 177.270 176.300 -0.147 0.000 1.110 165 R CA 1.630 57.707 56.100 -0.038 0.000 0.988 165 R CB -0.633 29.523 30.300 -0.241 0.000 0.871 165 R HN 0.391 nan 8.270 nan 0.000 0.458 166 Y N 1.353 121.792 120.300 0.231 0.000 2.578 166 Y HA 0.012 4.560 4.550 -0.002 0.000 0.297 166 Y C 1.253 177.259 175.900 0.177 0.000 1.176 166 Y CA 0.084 58.335 58.100 0.252 0.000 1.315 166 Y CB 0.098 38.758 38.460 0.334 0.000 1.031 166 Y HN 0.082 nan 8.280 nan 0.000 0.524 167 D N 0.157 120.668 120.400 0.184 0.000 2.263 167 D HA -0.147 4.492 4.640 -0.002 0.000 0.208 167 D C 1.974 178.329 176.300 0.093 0.000 0.971 167 D CA 0.993 55.066 54.000 0.121 0.000 0.867 167 D CB 0.071 40.913 40.800 0.069 0.000 0.929 167 D HN 0.271 nan 8.370 nan 0.000 0.492 168 I N 1.093 121.718 120.570 0.092 0.000 2.193 168 I HA -0.140 4.028 4.170 -0.002 0.000 0.240 168 I C 2.497 178.647 176.117 0.055 0.000 1.084 168 I CA 0.603 61.939 61.300 0.059 0.000 1.365 168 I CB -1.444 36.586 38.000 0.051 0.000 1.064 168 I HN -0.108 nan 8.210 nan 0.000 0.410 169 A N 1.190 124.077 122.820 0.112 0.000 1.883 169 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 169 A C 2.443 179.968 177.584 -0.098 0.000 1.186 169 A CA 3.005 55.042 52.037 -0.000 0.000 0.624 169 A CB -1.308 17.715 19.000 0.038 0.000 0.822 169 A HN 0.565 nan 8.150 nan 0.000 0.444 170 T N -3.418 111.140 114.554 0.008 0.000 2.821 170 T HA -0.115 4.233 4.350 -0.002 0.000 0.267 170 T C 1.790 176.463 174.700 -0.045 0.000 1.046 170 T CA 1.999 64.087 62.100 -0.021 0.000 1.139 170 T CB -0.905 68.013 68.868 0.084 0.000 0.871 170 T HN 0.332 nan 8.240 nan 0.000 0.454 171 T N 2.229 116.773 114.554 -0.018 0.000 2.737 171 T HA 0.178 4.527 4.350 -0.002 0.000 0.265 171 T C 1.912 176.576 174.700 -0.059 0.000 1.038 171 T CA 1.065 63.149 62.100 -0.028 0.000 1.144 171 T CB -0.426 68.438 68.868 -0.007 0.000 0.866 171 T HN 0.283 nan 8.240 nan 0.000 0.434 172 L N 0.206 121.387 121.223 -0.070 0.000 2.056 172 L HA 0.084 4.423 4.340 -0.002 0.000 0.207 172 L C 2.259 179.030 176.870 -0.166 0.000 1.078 172 L CA 1.185 55.972 54.840 -0.088 0.000 0.749 172 L CB -0.418 41.604 42.059 -0.061 0.000 0.901 172 L HN 0.252 nan 8.230 nan 0.000 0.433 173 I N -0.571 119.848 120.570 -0.251 0.000 3.251 173 I HA -0.088 4.080 4.170 -0.002 0.000 0.277 173 I C 0.496 176.435 176.117 -0.296 0.000 1.268 173 I CA 0.053 61.099 61.300 -0.423 0.000 1.449 173 I CB -0.175 37.472 38.000 -0.588 0.000 1.083 173 I HN 0.384 nan 8.210 nan 0.000 0.464 174 N N 2.658 121.248 118.700 -0.182 0.000 2.727 174 N HA -0.209 4.529 4.740 -0.002 0.000 0.251 174 N C -0.504 174.942 175.510 -0.107 0.000 1.040 174 N CA 0.628 53.609 53.050 -0.115 0.000 0.712 174 N CB -0.608 37.824 38.487 -0.093 0.000 0.912 174 N HN 0.368 nan 8.380 nan 0.000 0.545 175 R N 0.071 120.501 120.500 -0.117 0.000 2.673 175 R HA 0.494 4.832 4.340 -0.002 0.000 0.281 175 R C -2.409 173.864 176.300 -0.044 0.000 0.991 175 R CA -1.656 54.391 56.100 -0.089 0.000 0.896 175 R CB 2.032 32.251 30.300 -0.135 0.000 1.201 175 R HN 0.103 nan 8.270 nan 0.000 0.457 176 P HA -0.050 nan 4.420 nan 0.000 0.272 176 P C 0.007 177.366 177.300 0.100 0.000 1.230 176 P CA -0.116 63.020 63.100 0.060 0.000 0.788 176 P CB 0.657 32.392 31.700 0.057 0.000 0.949 177 Y N 2.861 123.189 120.300 0.048 0.000 2.207 177 Y HA -0.313 4.235 4.550 -0.002 0.000 0.287 177 Y C 2.241 178.234 175.900 0.156 0.000 1.156 177 Y CA 2.475 60.640 58.100 0.108 0.000 1.182 177 Y CB -0.633 37.924 38.460 0.161 0.000 0.979 177 Y HN 0.477 nan 8.280 nan 0.000 0.521 178 N N -0.612 118.200 118.700 0.186 0.000 2.149 178 N HA -0.187 4.551 4.740 -0.002 0.000 0.188 178 N C 1.338 176.875 175.510 0.045 0.000 1.019 178 N CA 1.427 54.540 53.050 0.104 0.000 0.857 178 N CB -0.268 38.272 38.487 0.088 0.000 0.997 178 N HN 0.078 nan 8.380 nan 0.000 0.426 179 K N 0.425 120.831 120.400 0.010 0.000 2.418 179 K HA 0.139 4.458 4.320 -0.002 0.000 0.195 179 K C 1.643 178.182 176.600 -0.102 0.000 1.035 179 K CA 0.149 56.422 56.287 -0.023 0.000 1.003 179 K CB -0.017 32.472 32.500 -0.019 0.000 0.793 179 K HN 0.374 nan 8.250 nan 0.000 0.494 180 L N -0.122 120.972 121.223 -0.216 0.000 2.362 180 L HA -0.126 4.213 4.340 -0.002 0.000 0.219 180 L C 0.624 177.096 176.870 -0.663 0.000 1.134 180 L CA 1.123 55.687 54.840 -0.460 0.000 0.807 180 L CB -0.209 41.425 42.059 -0.708 0.000 0.927 180 L HN 0.126 nan 8.230 nan 0.000 0.447 181 Y N -0.891 119.369 120.300 -0.066 0.000 2.713 181 Y HA 0.353 4.902 4.550 -0.002 0.000 0.269 181 Y C 1.249 177.147 175.900 -0.004 0.000 1.106 181 Y CA -0.748 57.344 58.100 -0.012 0.000 1.174 181 Y CB -0.029 38.411 38.460 -0.035 0.000 1.186 181 Y HN -0.069 nan 8.280 nan 0.000 0.555 182 G N 0.072 108.906 108.800 0.057 0.000 2.653 182 G HA2 0.324 4.283 3.960 -0.002 0.000 0.265 182 G HA3 0.324 4.283 3.960 -0.002 0.000 0.265 182 G C 1.042 175.981 174.900 0.065 0.000 1.237 182 G CA 0.054 45.186 45.100 0.053 0.000 0.946 182 G HN 0.372 nan 8.290 nan 0.000 0.522 183 A N -0.517 122.336 122.820 0.055 0.000 2.172 183 A HA 0.026 4.345 4.320 -0.002 0.000 0.216 183 A C 1.649 179.267 177.584 0.057 0.000 1.154 183 A CA 1.819 53.892 52.037 0.059 0.000 0.701 183 A CB -0.188 18.840 19.000 0.048 0.000 0.789 183 A HN 0.605 nan 8.150 nan 0.000 0.465 184 D N -0.262 120.167 120.400 0.048 0.000 2.342 184 D HA 0.019 4.658 4.640 -0.002 0.000 0.221 184 D C 0.507 176.835 176.300 0.047 0.000 1.101 184 D CA 0.671 54.697 54.000 0.044 0.000 0.837 184 D CB -0.836 39.986 40.800 0.036 0.000 0.938 184 D HN 0.332 nan 8.370 nan 0.000 0.508 185 T N -3.219 111.370 114.554 0.057 0.000 2.895 185 T HA 0.355 4.703 4.350 -0.002 0.000 0.283 185 T C 0.957 175.708 174.700 0.085 0.000 1.014 185 T CA -0.663 61.471 62.100 0.057 0.000 1.037 185 T CB 2.795 71.684 68.868 0.035 0.000 1.006 185 T HN -0.199 nan 8.240 nan 0.000 0.468 186 E N 0.915 121.164 120.200 0.080 0.000 2.038 186 E HA -0.141 4.207 4.350 -0.002 0.000 0.195 186 E C 1.716 178.388 176.600 0.120 0.000 1.000 186 E CA 1.474 57.938 56.400 0.107 0.000 0.803 186 E CB -0.363 29.403 29.700 0.111 0.000 0.750 186 E HN 0.693 nan 8.360 nan 0.000 0.448 187 I N 0.377 120.957 120.570 0.017 0.000 2.315 187 I HA -0.102 4.067 4.170 -0.002 0.000 0.248 187 I C 2.331 178.639 176.117 0.319 0.000 1.117 187 I CA 1.461 62.826 61.300 0.107 0.000 1.404 187 I CB -1.678 36.298 38.000 -0.040 0.000 1.071 187 I HN 0.285 nan 8.210 nan 0.000 0.419 188 G N 0.262 109.210 108.800 0.246 0.000 2.422 188 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.218 188 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.218 188 G C 1.593 176.597 174.900 0.174 0.000 1.146 188 G CA 0.361 45.588 45.100 0.212 0.000 0.769 188 G HN 0.409 nan 8.290 nan 0.000 0.547 189 Q N -1.211 118.698 119.800 0.181 0.000 2.079 189 Q HA -0.105 4.234 4.340 -0.002 0.000 0.200 189 Q C 2.173 178.301 176.000 0.213 0.000 0.974 189 Q CA 1.281 57.183 55.803 0.165 0.000 0.840 189 Q CB -0.257 28.573 28.738 0.154 0.000 0.898 189 Q HN 0.631 nan 8.270 nan 0.000 0.430 190 W N 1.355 122.692 121.300 0.061 0.000 2.335 190 W HA -0.184 4.475 4.660 -0.002 0.000 0.311 190 W C 1.464 177.994 176.519 0.018 0.000 1.213 190 W CA 1.388 58.758 57.345 0.042 0.000 1.274 190 W CB -0.410 29.107 29.460 0.096 0.000 1.148 190 W HN 0.051 nan 8.180 nan 0.000 0.498 191 L N 0.298 121.526 121.223 0.009 0.000 2.083 191 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 191 L C 2.562 179.349 176.870 -0.138 0.000 1.083 191 L CA 1.549 56.252 54.840 -0.228 0.000 0.752 191 L CB -0.795 41.231 42.059 -0.055 0.000 0.899 191 L HN -0.103 nan 8.230 nan 0.000 0.433 192 R N -0.378 120.110 120.500 -0.021 0.000 2.316 192 R HA -0.072 4.267 4.340 -0.002 0.000 0.202 192 R C 2.294 178.589 176.300 -0.008 0.000 1.029 192 R CA 1.076 57.178 56.100 0.003 0.000 1.018 192 R CB -0.124 30.203 30.300 0.045 0.000 0.888 192 R HN 0.431 nan 8.270 nan 0.000 0.471 193 S N -0.380 115.296 115.700 -0.039 0.000 2.558 193 S HA 0.098 4.567 4.470 -0.002 0.000 0.217 193 S C 0.605 175.158 174.600 -0.078 0.000 0.975 193 S CA -0.051 58.128 58.200 -0.036 0.000 0.912 193 S CB 0.285 63.477 63.200 -0.013 0.000 0.776 193 S HN -0.093 nan 8.310 nan 0.000 0.526 194 K N 2.462 122.775 120.400 -0.144 0.000 2.090 194 K HA 0.409 4.728 4.320 -0.002 0.000 0.250 194 K C -0.160 176.391 176.600 -0.082 0.000 1.004 194 K CA -0.496 55.693 56.287 -0.164 0.000 0.919 194 K CB 0.248 32.571 32.500 -0.294 0.000 1.045 194 K HN 0.213 nan 8.250 nan 0.000 0.471 195 N N -0.033 118.634 118.700 -0.054 0.000 2.434 195 N HA 0.228 4.967 4.740 -0.002 0.000 0.266 195 N C 0.516 175.978 175.510 -0.079 0.000 1.223 195 N CA -0.037 53.008 53.050 -0.007 0.000 0.972 195 N CB 1.043 39.563 38.487 0.055 0.000 1.207 195 N HN 0.362 nan 8.380 nan 0.000 0.525 196 T N -0.284 114.226 114.554 -0.074 0.000 3.019 196 T HA 0.375 4.723 4.350 -0.002 0.000 0.247 196 T C 0.587 175.223 174.700 -0.107 0.000 0.992 196 T CA 0.321 62.294 62.100 -0.212 0.000 1.036 196 T CB 0.604 69.141 68.868 -0.552 0.000 1.063 196 T HN 0.343 nan 8.240 nan 0.000 0.476 197 I N 2.639 123.212 120.570 0.004 0.000 2.498 197 I HA 0.574 4.743 4.170 -0.002 0.000 0.290 197 I C -0.890 175.250 176.117 0.040 0.000 1.032 197 I CA -1.251 60.050 61.300 0.001 0.000 1.073 197 I CB 2.125 40.121 38.000 -0.006 0.000 1.251 197 I HN 0.207 nan 8.210 nan 0.000 0.426 198 I N 2.059 122.653 120.570 0.041 0.000 3.145 198 I HA 0.640 4.809 4.170 -0.002 0.000 0.313 198 I C -1.255 174.935 176.117 0.122 0.000 1.122 198 I CA -0.908 60.439 61.300 0.079 0.000 0.987 198 I CB 2.394 40.410 38.000 0.026 0.000 1.236 198 I HN 0.483 nan 8.210 nan 0.000 0.453 199 K N 3.978 124.468 120.400 0.150 0.000 2.463 199 K HA 0.643 4.962 4.320 -0.002 0.000 0.255 199 K C -1.900 174.836 176.600 0.226 0.000 0.942 199 K CA -0.573 55.816 56.287 0.170 0.000 0.814 199 K CB 1.762 34.329 32.500 0.112 0.000 1.122 199 K HN 0.746 nan 8.250 nan 0.000 0.425 200 I N 4.894 125.628 120.570 0.274 0.000 2.410 200 I HA 0.209 4.378 4.170 -0.002 0.000 0.286 200 I C 0.081 176.311 176.117 0.189 0.000 1.009 200 I CA -0.560 60.869 61.300 0.216 0.000 1.111 200 I CB 1.394 39.441 38.000 0.077 0.000 1.262 200 I HN 0.976 nan 8.210 nan 0.000 0.443 201 N N 3.653 122.435 118.700 0.137 0.000 1.222 201 N HA -0.276 4.463 4.740 -0.002 0.000 0.134 201 N C -0.205 175.366 175.510 0.102 0.000 0.787 201 N CA 1.609 54.721 53.050 0.103 0.000 0.929 201 N CB -0.543 37.998 38.487 0.090 0.000 1.170 201 N HN 0.855 nan 8.380 nan 0.000 0.541 202 D N 1.135 121.594 120.400 0.098 0.000 2.587 202 D HA 0.292 4.931 4.640 -0.002 0.000 0.233 202 D C -0.813 175.535 176.300 0.081 0.000 1.213 202 D CA 0.090 54.139 54.000 0.082 0.000 0.827 202 D CB -0.008 40.835 40.800 0.073 0.000 1.006 202 D HN 0.232 nan 8.370 nan 0.000 0.490 203 V N 0.675 120.636 119.914 0.078 0.000 2.588 203 V HA 0.361 4.480 4.120 -0.002 0.000 0.304 203 V C -0.532 175.494 176.094 -0.114 0.000 1.042 203 V CA -1.049 61.225 62.300 -0.044 0.000 0.877 203 V CB 2.110 33.869 31.823 -0.107 0.000 0.996 203 V HN 0.114 nan 8.190 nan 0.000 0.425 204 L N 4.911 125.982 121.223 -0.254 0.000 2.309 204 L HA 0.652 4.991 4.340 -0.002 0.000 0.282 204 L C -1.368 175.281 176.870 -0.369 0.000 1.036 204 L CA 0.027 54.720 54.840 -0.244 0.000 0.806 204 L CB 1.203 43.040 42.059 -0.370 0.000 1.220 204 L HN 0.565 nan 8.230 nan 0.000 0.429 205 Y N 5.951 126.178 120.300 -0.122 0.000 2.361 205 Y HA 0.718 5.267 4.550 -0.002 0.000 0.337 205 Y C 0.152 175.992 175.900 -0.100 0.000 0.965 205 Y CA -0.748 57.302 58.100 -0.082 0.000 1.091 205 Y CB 1.698 40.116 38.460 -0.071 0.000 1.182 205 Y HN 0.602 nan 8.280 nan 0.000 0.450 206 M N 0.390 120.020 119.600 0.051 0.000 2.949 206 M HA 0.387 4.866 4.480 -0.002 0.000 0.270 206 M C -0.696 175.613 176.300 0.016 0.000 1.221 206 M CA -0.732 54.569 55.300 0.002 0.000 0.818 206 M CB 1.870 34.424 32.600 -0.078 0.000 1.635 206 M HN 0.685 nan 8.290 nan 0.000 0.492 207 H N 0.678 119.677 119.070 -0.118 0.000 2.307 207 H HA 0.261 4.816 4.556 -0.002 0.000 0.303 207 H C 1.473 176.744 175.328 -0.094 0.000 1.073 207 H CA 3.380 59.353 56.048 -0.125 0.000 1.338 207 H CB 0.039 29.657 29.762 -0.241 0.000 1.389 207 H HN 0.807 nan 8.280 nan 0.000 0.503 208 G N -1.833 106.824 108.800 -0.238 0.000 2.729 208 G HA2 0.448 4.406 3.960 -0.002 0.000 0.211 208 G HA3 0.448 4.406 3.960 -0.002 0.000 0.211 208 G C 0.202 175.047 174.900 -0.092 0.000 1.182 208 G CA 0.416 45.371 45.100 -0.242 0.000 0.851 208 G HN 0.819 nan 8.290 nan 0.000 0.607 209 G N -0.978 107.773 108.800 -0.082 0.000 2.339 209 G HA2 0.352 4.311 3.960 -0.002 0.000 0.302 209 G HA3 0.352 4.311 3.960 -0.002 0.000 0.302 209 G C -1.763 173.088 174.900 -0.081 0.000 1.425 209 G CA -0.846 44.150 45.100 -0.174 0.000 0.899 209 G HN 0.189 nan 8.290 nan 0.000 0.619 210 I N 2.031 122.588 120.570 -0.021 0.000 2.321 210 I HA 0.439 4.608 4.170 -0.002 0.000 0.291 210 I C 1.128 177.223 176.117 -0.038 0.000 0.998 210 I CA -0.650 60.640 61.300 -0.016 0.000 1.227 210 I CB 0.863 38.840 38.000 -0.038 0.000 1.368 210 I HN 0.706 nan 8.210 nan 0.000 0.466 211 S N 3.912 119.422 115.700 -0.317 0.000 2.672 211 S HA 0.302 4.770 4.470 -0.002 0.000 0.276 211 S C 1.098 175.716 174.600 0.030 0.000 1.207 211 S CA -0.541 57.402 58.200 -0.429 0.000 1.002 211 S CB 1.524 64.240 63.200 -0.807 0.000 0.998 211 S HN 0.531 nan 8.310 nan 0.000 0.542 212 S N 0.253 115.997 115.700 0.073 0.000 2.442 212 S HA -0.118 4.351 4.470 -0.002 0.000 0.236 212 S C 1.663 176.263 174.600 -0.001 0.000 1.007 212 S CA 1.257 59.498 58.200 0.068 0.000 0.965 212 S CB -0.575 62.670 63.200 0.075 0.000 0.773 212 S HN 0.876 nan 8.310 nan 0.000 0.504 213 E N 0.495 120.670 120.200 -0.042 0.000 2.160 213 E HA -0.204 4.144 4.350 -0.002 0.000 0.195 213 E C 1.784 178.176 176.600 -0.347 0.000 0.991 213 E CA 1.069 57.328 56.400 -0.236 0.000 0.810 213 E CB -0.161 29.341 29.700 -0.329 0.000 0.742 213 E HN 0.750 nan 8.360 nan 0.000 0.466 214 W N 1.359 122.488 121.300 -0.284 0.000 2.321 214 W HA -0.241 4.417 4.660 -0.002 0.000 0.306 214 W C 1.623 178.007 176.519 -0.226 0.000 1.217 214 W CA 1.419 58.676 57.345 -0.146 0.000 1.257 214 W CB -0.480 29.073 29.460 0.154 0.000 1.145 214 W HN 0.120 nan 8.180 nan 0.000 0.509 215 I N 1.013 121.566 120.570 -0.029 0.000 2.202 215 I HA -0.327 3.841 4.170 -0.002 0.000 0.242 215 I C 2.658 178.648 176.117 -0.210 0.000 1.091 215 I CA 1.675 62.810 61.300 -0.275 0.000 1.368 215 I CB -0.943 36.840 38.000 -0.362 0.000 1.058 215 I HN -0.196 nan 8.210 nan 0.000 0.410 216 S N 0.542 116.132 115.700 -0.183 0.000 2.387 216 S HA -0.206 4.263 4.470 -0.002 0.000 0.230 216 S C 1.905 176.383 174.600 -0.203 0.000 1.035 216 S CA 1.423 59.522 58.200 -0.168 0.000 1.014 216 S CB -0.348 62.750 63.200 -0.171 0.000 0.836 216 S HN 0.411 nan 8.310 nan 0.000 0.466 217 R N 0.565 120.887 120.500 -0.297 0.000 2.310 217 R HA 0.153 4.492 4.340 -0.002 0.000 0.202 217 R C -0.127 175.992 176.300 -0.302 0.000 0.933 217 R CA 0.098 56.011 56.100 -0.312 0.000 1.054 217 R CB -0.019 30.025 30.300 -0.427 0.000 0.985 217 R HN 0.413 nan 8.270 nan 0.000 0.489 218 E N 0.586 120.615 120.200 -0.284 0.000 2.586 218 E HA -0.229 4.120 4.350 -0.002 0.000 0.259 218 E C -0.673 175.746 176.600 -0.301 0.000 1.107 218 E CA 0.178 56.452 56.400 -0.209 0.000 0.754 218 E CB -1.425 28.201 29.700 -0.124 0.000 1.335 218 E HN 0.347 nan 8.360 nan 0.000 0.411 219 L N 0.539 121.392 121.223 -0.617 0.000 2.473 219 L HA 0.221 4.560 4.340 -0.002 0.000 0.268 219 L C 1.196 177.799 176.870 -0.445 0.000 1.215 219 L CA 0.890 55.258 54.840 -0.787 0.000 0.823 219 L CB 0.554 41.627 42.059 -1.642 0.000 1.099 219 L HN 0.153 nan 8.230 nan 0.000 0.483 220 T N -1.637 112.828 114.554 -0.148 0.000 2.924 220 T HA 0.361 4.710 4.350 -0.002 0.000 0.291 220 T C 0.772 175.754 174.700 0.469 0.000 1.045 220 T CA -0.896 61.352 62.100 0.246 0.000 1.015 220 T CB 1.421 70.370 68.868 0.134 0.000 1.103 220 T HN 0.274 nan 8.240 nan 0.000 0.496 221 L N 1.261 122.836 121.223 0.586 0.000 2.013 221 L HA -0.015 4.324 4.340 -0.002 0.000 0.212 221 L C 2.417 179.469 176.870 0.303 0.000 1.073 221 L CA 2.297 57.422 54.840 0.476 0.000 0.753 221 L CB -0.936 41.316 42.059 0.322 0.000 0.890 221 L HN 1.004 nan 8.230 nan 0.000 0.432 222 D N -0.963 119.561 120.400 0.206 0.000 2.117 222 D HA -0.234 4.405 4.640 -0.002 0.000 0.198 222 D C 2.263 178.632 176.300 0.115 0.000 0.982 222 D CA 1.259 55.340 54.000 0.135 0.000 0.828 222 D CB 0.012 40.868 40.800 0.092 0.000 0.967 222 D HN 0.223 nan 8.370 nan 0.000 0.464 223 K N -0.224 120.233 120.400 0.096 0.000 2.057 223 K HA -0.076 4.242 4.320 -0.002 0.000 0.206 223 K C 2.046 178.668 176.600 0.037 0.000 1.050 223 K CA 1.185 57.496 56.287 0.040 0.000 0.935 223 K CB -0.218 32.273 32.500 -0.016 0.000 0.715 223 K HN 0.147 nan 8.250 nan 0.000 0.439 224 A N 1.589 124.464 122.820 0.092 0.000 1.877 224 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 224 A C 1.836 179.506 177.584 0.143 0.000 1.186 224 A CA 1.710 53.791 52.037 0.073 0.000 0.620 224 A CB -0.676 18.533 19.000 0.349 0.000 0.822 224 A HN 0.389 nan 8.150 nan 0.000 0.443 225 N N 0.393 119.249 118.700 0.260 0.000 2.166 225 N HA -0.098 4.641 4.740 -0.002 0.000 0.186 225 N C 1.853 177.475 175.510 0.186 0.000 1.019 225 N CA 1.477 54.690 53.050 0.272 0.000 0.856 225 N CB -0.486 38.117 38.487 0.193 0.000 0.993 225 N HN 0.486 nan 8.380 nan 0.000 0.426 226 A N 1.068 123.960 122.820 0.120 0.000 1.897 226 A HA 0.008 4.326 4.320 -0.002 0.000 0.215 226 A C 2.390 180.023 177.584 0.083 0.000 1.181 226 A CA 0.709 52.798 52.037 0.087 0.000 0.620 226 A CB -0.602 18.434 19.000 0.061 0.000 0.821 226 A HN 0.178 nan 8.150 nan 0.000 0.443 227 L N -2.080 119.170 121.223 0.045 0.000 2.093 227 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 227 L C 2.541 179.478 176.870 0.112 0.000 1.085 227 L CA 1.345 56.201 54.840 0.027 0.000 0.755 227 L CB -0.623 41.398 42.059 -0.063 0.000 0.904 227 L HN 0.502 nan 8.230 nan 0.000 0.435 228 Y N -0.057 120.313 120.300 0.117 0.000 2.165 228 Y HA -0.276 4.273 4.550 -0.002 0.000 0.286 228 Y C 2.872 178.857 175.900 0.142 0.000 1.155 228 Y CA 1.098 59.258 58.100 0.101 0.000 1.164 228 Y CB -0.125 38.288 38.460 -0.079 0.000 0.978 228 Y HN 0.045 nan 8.280 nan 0.000 0.513 229 R N -0.427 120.218 120.500 0.241 0.000 2.081 229 R HA -0.139 4.200 4.340 -0.002 0.000 0.235 229 R C 2.328 178.707 176.300 0.131 0.000 1.131 229 R CA 1.133 57.322 56.100 0.148 0.000 0.960 229 R CB -0.433 29.926 30.300 0.098 0.000 0.856 229 R HN 0.275 nan 8.270 nan 0.000 0.436 230 A N 0.391 123.284 122.820 0.121 0.000 2.169 230 A HA 0.010 4.329 4.320 -0.002 0.000 0.212 230 A C 1.156 178.783 177.584 0.071 0.000 1.153 230 A CA 0.718 52.803 52.037 0.080 0.000 0.756 230 A CB 0.106 19.141 19.000 0.058 0.000 0.813 230 A HN 0.259 nan 8.150 nan 0.000 0.471 231 N N -1.007 117.766 118.700 0.122 0.000 2.160 231 N HA 0.038 4.776 4.740 -0.002 0.000 0.226 231 N C 0.990 176.499 175.510 -0.002 0.000 1.256 231 N CA 0.342 53.407 53.050 0.024 0.000 0.890 231 N CB 1.151 39.616 38.487 -0.036 0.000 1.116 231 N HN 0.202 nan 8.380 nan 0.000 0.517 232 V N 1.023 121.047 119.914 0.184 0.000 2.913 232 V HA -0.119 3.999 4.120 -0.002 0.000 0.260 232 V C 1.172 177.308 176.094 0.069 0.000 1.098 232 V CA 1.699 64.144 62.300 0.241 0.000 1.121 232 V CB -0.113 31.852 31.823 0.237 0.000 0.714 232 V HN 0.082 nan 8.190 nan 0.000 0.487 233 D N 0.365 120.778 120.400 0.021 0.000 2.333 233 D HA 0.194 4.833 4.640 -0.002 0.000 0.208 233 D C 1.018 177.298 176.300 -0.035 0.000 0.984 233 D CA 0.844 54.844 54.000 0.001 0.000 0.873 233 D CB 0.182 40.991 40.800 0.015 0.000 0.935 233 D HN 0.573 nan 8.370 nan 0.000 0.521 234 A N 0.741 123.506 122.820 -0.091 0.000 2.346 234 A HA 0.396 4.714 4.320 -0.002 0.000 0.252 234 A C 0.843 178.371 177.584 -0.093 0.000 1.089 234 A CA -0.324 51.650 52.037 -0.105 0.000 0.797 234 A CB 0.406 19.307 19.000 -0.164 0.000 1.047 234 A HN 0.162 nan 8.150 nan 0.000 0.494 235 S N 0.392 116.058 115.700 -0.058 0.000 2.624 235 S HA 0.271 4.739 4.470 -0.002 0.000 0.263 235 S C 0.628 175.221 174.600 -0.012 0.000 1.287 235 S CA -0.447 57.738 58.200 -0.026 0.000 0.990 235 S CB 0.668 63.861 63.200 -0.012 0.000 0.950 235 S HN 0.558 nan 8.310 nan 0.000 0.561 236 K N 1.607 122.027 120.400 0.033 0.000 2.097 236 K HA -0.002 4.317 4.320 -0.002 0.000 0.205 236 K C 1.857 178.501 176.600 0.075 0.000 1.050 236 K CA 1.465 57.816 56.287 0.107 0.000 0.938 236 K CB -0.826 31.741 32.500 0.112 0.000 0.718 236 K HN 0.696 nan 8.250 nan 0.000 0.442 237 K N 0.775 121.188 120.400 0.022 0.000 2.063 237 K HA -0.033 4.286 4.320 -0.002 0.000 0.208 237 K C 2.216 178.822 176.600 0.010 0.000 1.048 237 K CA 1.605 57.896 56.287 0.006 0.000 0.928 237 K CB -0.400 32.097 32.500 -0.005 0.000 0.713 237 K HN -0.034 nan 8.250 nan 0.000 0.442 238 S N 0.983 116.681 115.700 -0.003 0.000 2.402 238 S HA 0.005 4.474 4.470 -0.002 0.000 0.229 238 S C 1.864 176.458 174.600 -0.011 0.000 1.021 238 S CA 0.836 59.027 58.200 -0.014 0.000 0.974 238 S CB -0.283 62.896 63.200 -0.035 0.000 0.800 238 S HN 0.141 nan 8.310 nan 0.000 0.484 239 L N 1.189 122.405 121.223 -0.012 0.000 2.046 239 L HA -0.099 4.239 4.340 -0.002 0.000 0.208 239 L C 2.557 179.542 176.870 0.192 0.000 1.077 239 L CA 1.205 56.042 54.840 -0.004 0.000 0.747 239 L CB -0.420 41.579 42.059 -0.099 0.000 0.896 239 L HN 0.243 nan 8.230 nan 0.000 0.432 240 K N -0.055 120.471 120.400 0.210 0.000 2.097 240 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 240 K C 2.166 178.816 176.600 0.083 0.000 1.049 240 K CA 1.318 57.691 56.287 0.142 0.000 0.933 240 K CB -0.125 32.372 32.500 -0.005 0.000 0.717 240 K HN 0.289 nan 8.250 nan 0.000 0.442 241 A N 1.213 124.065 122.820 0.052 0.000 1.969 241 A HA -0.132 4.186 4.320 -0.002 0.000 0.218 241 A C 0.704 178.311 177.584 0.038 0.000 1.169 241 A CA 0.927 52.982 52.037 0.029 0.000 0.635 241 A CB -0.212 18.796 19.000 0.012 0.000 0.810 241 A HN 0.314 nan 8.150 nan 0.000 0.445 242 D N -1.296 119.133 120.400 0.048 0.000 2.249 242 D HA 0.319 4.957 4.640 -0.002 0.000 0.246 242 D C 0.619 176.967 176.300 0.080 0.000 1.114 242 D CA -0.207 53.820 54.000 0.045 0.000 0.854 242 D CB 1.026 41.843 40.800 0.027 0.000 1.132 242 D HN 0.164 nan 8.370 nan 0.000 0.461 243 D N 2.374 122.812 120.400 0.062 0.000 2.116 243 D HA -0.206 4.433 4.640 -0.002 0.000 0.193 243 D C 1.641 178.012 176.300 0.118 0.000 0.998 243 D CA 1.059 55.106 54.000 0.078 0.000 0.836 243 D CB 0.086 40.908 40.800 0.036 0.000 0.951 243 D HN 0.400 nan 8.370 nan 0.000 0.449 244 L N 0.052 121.329 121.223 0.089 0.000 2.068 244 L HA 0.064 4.403 4.340 -0.002 0.000 0.204 244 L C 2.043 179.008 176.870 0.157 0.000 1.076 244 L CA 1.328 56.237 54.840 0.116 0.000 0.753 244 L CB -0.655 41.425 42.059 0.034 0.000 0.910 244 L HN 0.176 nan 8.230 nan 0.000 0.439 245 L N 0.006 121.298 121.223 0.116 0.000 2.079 245 L HA -0.223 4.115 4.340 -0.002 0.000 0.210 245 L C 2.443 179.442 176.870 0.214 0.000 1.081 245 L CA 1.388 56.321 54.840 0.156 0.000 0.752 245 L CB -0.955 41.127 42.059 0.038 0.000 0.896 245 L HN 0.450 nan 8.230 nan 0.000 0.433 246 N N 0.803 119.647 118.700 0.239 0.000 2.120 246 N HA -0.263 4.476 4.740 -0.002 0.000 0.188 246 N C 1.895 177.637 175.510 0.388 0.000 1.024 246 N CA 1.586 54.879 53.050 0.404 0.000 0.852 246 N CB -0.224 38.458 38.487 0.325 0.000 1.003 246 N HN 0.352 nan 8.380 nan 0.000 0.424 247 F N 1.245 121.300 119.950 0.175 0.000 2.102 247 F HA -0.077 4.449 4.527 -0.002 0.000 0.298 247 F C 2.182 178.066 175.800 0.139 0.000 1.105 247 F CA 1.128 59.212 58.000 0.140 0.000 1.239 247 F CB -0.277 38.766 39.000 0.072 0.000 0.991 247 F HN -0.007 nan 8.300 nan 0.000 0.474 248 L N -0.977 120.136 121.223 -0.183 0.000 2.083 248 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 248 L C 1.912 178.644 176.870 -0.230 0.000 1.083 248 L CA 1.220 55.854 54.840 -0.343 0.000 0.752 248 L CB -0.593 41.219 42.059 -0.411 0.000 0.899 248 L HN 0.174 nan 8.230 nan 0.000 0.433 249 F N -2.139 117.637 119.950 -0.290 0.000 2.749 249 F HA 0.169 4.695 4.527 -0.002 0.000 0.300 249 F C 0.821 176.215 175.800 -0.676 0.000 1.103 249 F CA -0.185 57.542 58.000 -0.456 0.000 1.342 249 F CB 0.291 38.820 39.000 -0.786 0.000 1.098 249 F HN -0.167 nan 8.300 nan 0.000 0.586 250 F N -1.188 118.826 119.950 0.105 0.000 2.695 250 F HA 0.494 5.020 4.527 -0.002 0.000 0.392 250 F C 1.882 177.604 175.800 -0.131 0.000 1.209 250 F CA -0.899 57.023 58.000 -0.130 0.000 1.138 250 F CB -0.592 38.363 39.000 -0.074 0.000 1.557 250 F HN -0.302 nan 8.300 nan 0.000 0.496 251 G N -0.557 108.285 108.800 0.069 0.000 2.470 251 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.220 251 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.220 251 G C 1.001 176.062 174.900 0.268 0.000 1.121 251 G CA 0.769 45.939 45.100 0.116 0.000 0.766 251 G HN 0.595 nan 8.290 nan 0.000 0.553 252 N N 0.080 118.922 118.700 0.235 0.000 2.280 252 N HA 0.113 4.852 4.740 -0.002 0.000 0.192 252 N C 1.156 176.701 175.510 0.058 0.000 1.109 252 N CA -0.025 53.188 53.050 0.272 0.000 0.855 252 N CB 0.230 38.914 38.487 0.329 0.000 0.974 252 N HN 0.261 nan 8.380 nan 0.000 0.482 253 G N 0.747 109.461 108.800 -0.142 0.000 2.547 253 G HA2 0.226 4.185 3.960 -0.002 0.000 0.291 253 G HA3 0.226 4.185 3.960 -0.002 0.000 0.291 253 G C -1.814 173.003 174.900 -0.138 0.000 1.211 253 G CA -0.898 43.898 45.100 -0.507 0.000 0.950 253 G HN -0.049 nan 8.290 nan 0.000 0.504 254 P HA -0.108 nan 4.420 nan 0.000 0.218 254 P C 1.834 179.072 177.300 -0.104 0.000 1.146 254 P CA 2.216 65.289 63.100 -0.046 0.000 0.813 254 P CB 0.172 31.898 31.700 0.043 0.000 0.778 255 T N -7.994 106.475 114.554 -0.142 0.000 3.040 255 T HA 0.080 4.429 4.350 -0.002 0.000 0.250 255 T C 1.116 175.534 174.700 -0.470 0.000 1.058 255 T CA -0.077 61.856 62.100 -0.278 0.000 0.988 255 T CB -0.617 68.008 68.868 -0.406 0.000 0.993 255 T HN 0.099 nan 8.240 nan 0.000 0.519 256 W N -0.181 120.967 121.300 -0.254 0.000 2.865 256 W HA 0.486 5.145 4.660 -0.002 0.000 0.300 256 W C 0.048 176.566 176.519 -0.001 0.000 1.096 256 W CA -1.174 56.038 57.345 -0.221 0.000 1.524 256 W CB 0.282 29.756 29.460 0.023 0.000 0.991 256 W HN 0.101 nan 8.180 nan 0.000 0.571 257 Y N 2.902 123.240 120.300 0.063 0.000 2.620 257 Y HA 0.025 4.574 4.550 -0.002 0.000 0.330 257 Y C 1.168 177.093 175.900 0.041 0.000 1.186 257 Y CA 0.381 58.507 58.100 0.043 0.000 1.467 257 Y CB 0.514 38.923 38.460 -0.085 0.000 1.262 257 Y HN -0.063 nan 8.280 nan 0.000 0.550 258 R N 3.626 123.929 120.500 -0.327 0.000 2.543 258 R HA 0.154 4.493 4.340 -0.002 0.000 0.323 258 R C 1.822 177.819 176.300 -0.506 0.000 1.002 258 R CA 0.443 56.407 56.100 -0.226 0.000 1.106 258 R CB 0.417 30.700 30.300 -0.029 0.000 1.280 258 R HN 0.995 nan 8.270 nan 0.000 0.549 259 G N 0.646 108.563 108.800 -1.472 0.000 2.450 259 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.220 259 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.220 259 G C 0.797 175.213 174.900 -0.808 0.000 1.130 259 G CA 0.686 45.117 45.100 -1.115 0.000 0.760 259 G HN 0.231 nan 8.290 nan 0.000 0.557 260 Y N -0.237 119.527 120.300 -0.894 0.000 2.483 260 Y HA 0.100 4.649 4.550 -0.002 0.000 0.291 260 Y C 1.900 177.492 175.900 -0.512 0.000 1.143 260 Y CA -0.407 57.214 58.100 -0.800 0.000 1.289 260 Y CB -0.682 37.380 38.460 -0.664 0.000 0.983 260 Y HN 0.268 nan 8.280 nan 0.000 0.556 261 F N -1.214 118.719 119.950 -0.028 0.000 2.727 261 F HA 0.158 4.684 4.527 -0.002 0.000 0.302 261 F C 1.368 177.183 175.800 0.024 0.000 1.097 261 F CA -0.194 57.811 58.000 0.008 0.000 1.330 261 F CB 0.029 38.997 39.000 -0.053 0.000 1.084 261 F HN -0.278 nan 8.300 nan 0.000 0.578 262 S N 0.737 116.527 115.700 0.151 0.000 2.549 262 S HA 0.011 4.480 4.470 -0.002 0.000 0.279 262 S C 1.333 176.056 174.600 0.204 0.000 1.321 262 S CA -0.365 57.932 58.200 0.162 0.000 1.054 262 S CB 0.683 63.979 63.200 0.161 0.000 0.899 262 S HN 0.383 nan 8.310 nan 0.000 0.497 263 E N 1.934 122.222 120.200 0.147 0.000 2.409 263 E HA -0.083 4.266 4.350 -0.002 0.000 0.198 263 E C 1.463 178.158 176.600 0.159 0.000 1.024 263 E CA 1.279 57.755 56.400 0.126 0.000 0.861 263 E CB 0.004 29.751 29.700 0.079 0.000 0.788 263 E HN 0.907 nan 8.360 nan 0.000 0.521 264 T N -2.065 112.602 114.554 0.190 0.000 3.060 264 T HA 0.044 4.393 4.350 -0.002 0.000 0.249 264 T C 0.459 175.303 174.700 0.239 0.000 1.079 264 T CA -0.476 61.731 62.100 0.179 0.000 1.013 264 T CB -0.237 68.717 68.868 0.144 0.000 0.975 264 T HN -0.014 nan 8.240 nan 0.000 0.518 265 F N 4.270 124.322 119.950 0.171 0.000 2.506 265 F HA 0.387 4.913 4.527 -0.002 0.000 0.351 265 F C 0.751 176.648 175.800 0.162 0.000 1.136 265 F CA 0.075 58.175 58.000 0.167 0.000 1.298 265 F CB 0.778 39.903 39.000 0.208 0.000 1.145 265 F HN 0.209 nan 8.300 nan 0.000 0.593 266 T N 1.257 115.432 114.554 -0.631 0.000 2.912 266 T HA 0.245 4.594 4.350 -0.002 0.000 0.288 266 T C 0.665 174.955 174.700 -0.684 0.000 1.030 266 T CA -0.734 61.136 62.100 -0.384 0.000 1.020 266 T CB 1.675 70.385 68.868 -0.263 0.000 1.056 266 T HN 0.821 nan 8.240 nan 0.000 0.480 267 E N 1.023 121.019 120.200 -0.340 0.000 2.160 267 E HA -0.150 4.199 4.350 -0.002 0.000 0.195 267 E C 2.222 178.650 176.600 -0.287 0.000 0.991 267 E CA 1.302 57.502 56.400 -0.332 0.000 0.810 267 E CB -0.423 29.304 29.700 0.046 0.000 0.742 267 E HN 0.820 nan 8.360 nan 0.000 0.466 268 A N 1.043 123.728 122.820 -0.225 0.000 1.877 268 A HA -0.268 4.051 4.320 -0.002 0.000 0.216 268 A C 2.073 179.530 177.584 -0.210 0.000 1.186 268 A CA 1.807 53.742 52.037 -0.169 0.000 0.620 268 A CB -0.586 18.341 19.000 -0.122 0.000 0.822 268 A HN 0.416 nan 8.150 nan 0.000 0.443 269 E N -0.689 119.306 120.200 -0.343 0.000 2.072 269 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 269 E C 1.916 178.373 176.600 -0.238 0.000 0.985 269 E CA 1.153 57.364 56.400 -0.314 0.000 0.801 269 E CB -0.196 29.220 29.700 -0.475 0.000 0.750 269 E HN 0.423 nan 8.360 nan 0.000 0.452 270 L N 1.709 122.689 121.223 -0.404 0.000 2.042 270 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 270 L C 1.582 178.380 176.870 -0.119 0.000 1.076 270 L CA 2.029 56.752 54.840 -0.195 0.000 0.749 270 L CB -0.427 41.387 42.059 -0.409 0.000 0.893 270 L HN 0.101 nan 8.230 nan 0.000 0.432 271 D N -1.029 119.288 120.400 -0.138 0.000 2.178 271 D HA -0.168 4.470 4.640 -0.002 0.000 0.201 271 D C 2.235 178.521 176.300 -0.024 0.000 0.980 271 D CA 1.766 55.722 54.000 -0.074 0.000 0.842 271 D CB -0.255 40.500 40.800 -0.074 0.000 0.948 271 D HN 0.603 nan 8.370 nan 0.000 0.472 272 T N -1.351 113.192 114.554 -0.020 0.000 2.867 272 T HA -0.064 4.285 4.350 -0.002 0.000 0.268 272 T C 2.238 176.987 174.700 0.082 0.000 1.057 272 T CA 0.532 62.645 62.100 0.022 0.000 1.136 272 T CB -0.371 68.501 68.868 0.007 0.000 0.874 272 T HN 0.106 nan 8.240 nan 0.000 0.466 273 I N 0.792 121.427 120.570 0.107 0.000 2.233 273 I HA 0.007 4.175 4.170 -0.002 0.000 0.243 273 I C 2.528 178.806 176.117 0.268 0.000 1.093 273 I CA 0.925 62.354 61.300 0.214 0.000 1.380 273 I CB -0.331 37.820 38.000 0.251 0.000 1.067 273 I HN 0.183 nan 8.210 nan 0.000 0.413 274 L N -0.027 121.275 121.223 0.131 0.000 2.042 274 L HA -0.276 4.063 4.340 -0.002 0.000 0.210 274 L C 2.609 179.544 176.870 0.109 0.000 1.076 274 L CA 1.593 56.490 54.840 0.095 0.000 0.749 274 L CB -0.694 41.358 42.059 -0.012 0.000 0.893 274 L HN 0.324 nan 8.230 nan 0.000 0.432 275 Q N -1.319 118.528 119.800 0.079 0.000 2.119 275 Q HA -0.229 4.109 4.340 -0.002 0.000 0.201 275 Q C 2.234 178.272 176.000 0.065 0.000 0.972 275 Q CA 1.268 57.103 55.803 0.054 0.000 0.847 275 Q CB -0.242 28.516 28.738 0.033 0.000 0.903 275 Q HN 0.533 nan 8.270 nan 0.000 0.433 276 H N -0.576 118.487 119.070 -0.013 0.000 2.387 276 H HA -0.118 4.437 4.556 -0.002 0.000 0.299 276 H C 0.896 176.107 175.328 -0.195 0.000 1.090 276 H CA 1.275 57.241 56.048 -0.137 0.000 1.332 276 H CB 0.150 29.765 29.762 -0.244 0.000 1.386 276 H HN 0.251 nan 8.280 nan 0.000 0.516 277 F N 0.068 120.050 119.950 0.052 0.000 2.695 277 F HA 0.106 4.632 4.527 -0.002 0.000 0.303 277 F C 0.845 176.635 175.800 -0.018 0.000 1.091 277 F CA 0.131 58.132 58.000 0.001 0.000 1.300 277 F CB 0.163 39.178 39.000 0.025 0.000 1.071 277 F HN 0.091 nan 8.300 nan 0.000 0.578 278 N N 1.126 119.896 118.700 0.117 0.000 2.727 278 N HA -0.175 4.563 4.740 -0.002 0.000 0.251 278 N C -0.995 174.559 175.510 0.074 0.000 1.040 278 N CA 0.795 53.884 53.050 0.064 0.000 0.712 278 N CB -1.055 37.452 38.487 0.034 0.000 0.912 278 N HN 0.192 nan 8.380 nan 0.000 0.545 279 V N -2.699 117.258 119.914 0.072 0.000 3.102 279 V HA 0.628 4.746 4.120 -0.002 0.000 0.312 279 V C 0.882 176.949 176.094 -0.045 0.000 1.135 279 V CA -0.586 61.730 62.300 0.027 0.000 1.022 279 V CB 2.160 33.996 31.823 0.020 0.000 1.056 279 V HN 0.190 nan 8.190 nan 0.000 0.436 280 N N -0.552 118.087 118.700 -0.102 0.000 2.322 280 N HA 0.259 4.998 4.740 -0.002 0.000 0.181 280 N C -0.341 174.815 175.510 -0.589 0.000 1.088 280 N CA 0.119 52.980 53.050 -0.315 0.000 0.885 280 N CB 0.169 38.452 38.487 -0.339 0.000 1.013 280 N HN 0.752 nan 8.380 nan 0.000 0.472 281 H N -0.494 118.534 119.070 -0.070 0.000 3.012 281 H HA 0.415 4.970 4.556 -0.002 0.000 0.367 281 H C -1.048 174.171 175.328 -0.182 0.000 1.211 281 H CA -0.572 55.410 56.048 -0.110 0.000 1.139 281 H CB 2.052 31.747 29.762 -0.111 0.000 1.838 281 H HN -0.154 nan 8.280 nan 0.000 0.550 282 I N 1.865 122.393 120.570 -0.070 0.000 2.466 282 I HA 0.245 4.414 4.170 -0.002 0.000 0.289 282 I C -0.345 175.692 176.117 -0.133 0.000 1.026 282 I CA -0.917 60.289 61.300 -0.156 0.000 1.078 282 I CB 2.358 40.279 38.000 -0.131 0.000 1.249 282 I HN 0.083 nan 8.210 nan 0.000 0.429 283 V N 6.882 126.647 119.914 -0.248 0.000 2.370 283 V HA 0.529 4.648 4.120 -0.002 0.000 0.283 283 V C -0.106 175.981 176.094 -0.012 0.000 1.023 283 V CA -0.548 61.658 62.300 -0.156 0.000 0.857 283 V CB 1.778 33.417 31.823 -0.306 0.000 0.985 283 V HN 0.537 nan 8.190 nan 0.000 0.443 284 V N 2.518 122.482 119.914 0.082 0.000 2.962 284 V HA 1.069 5.187 4.120 -0.002 0.000 0.313 284 V C 0.197 176.345 176.094 0.090 0.000 1.099 284 V CA 0.087 62.451 62.300 0.107 0.000 0.971 284 V CB 1.674 33.615 31.823 0.197 0.000 1.028 284 V HN 0.772 nan 8.190 nan 0.000 0.430 285 G N 0.114 108.892 108.800 -0.036 0.000 3.271 285 G HA2 0.506 4.464 3.960 -0.002 0.000 0.174 285 G HA3 0.506 4.464 3.960 -0.002 0.000 0.174 285 G C 0.381 175.129 174.900 -0.253 0.000 1.385 285 G CA 0.811 45.847 45.100 -0.108 0.000 0.979 285 G HN 1.894 nan 8.290 nan 0.000 0.610 286 H N -1.584 117.157 119.070 -0.547 0.000 4.923 286 H HA -0.211 4.344 4.556 -0.002 0.000 0.073 286 H C 0.589 175.711 175.328 -0.343 0.000 0.574 286 H CA 2.115 57.824 56.048 -0.565 0.000 1.046 286 H CB -1.566 27.700 29.762 -0.828 0.000 0.465 286 H HN 0.577 nan 8.280 nan 0.000 0.757 287 T N 2.621 116.833 114.554 -0.569 0.000 2.781 287 T HA 0.537 4.886 4.350 -0.002 0.000 0.305 287 T C -0.222 174.110 174.700 -0.614 0.000 1.001 287 T CA 0.151 61.792 62.100 -0.765 0.000 0.950 287 T CB 1.228 69.313 68.868 -1.304 0.000 0.955 287 T HN 0.422 nan 8.240 nan 0.000 0.471 288 S N 4.545 120.016 115.700 -0.381 0.000 2.549 288 S HA 0.261 4.730 4.470 -0.002 0.000 0.279 288 S C 0.252 174.734 174.600 -0.197 0.000 1.321 288 S CA -0.792 57.267 58.200 -0.235 0.000 1.054 288 S CB 0.573 63.675 63.200 -0.164 0.000 0.899 288 S HN 0.514 nan 8.310 nan 0.000 0.497 289 Q N 1.778 121.501 119.800 -0.129 0.000 2.378 289 Q HA 0.328 4.667 4.340 -0.002 0.000 0.276 289 Q C 0.421 176.388 176.000 -0.055 0.000 1.083 289 Q CA -0.672 55.087 55.803 -0.073 0.000 0.856 289 Q CB 0.837 29.563 28.738 -0.021 0.000 1.383 289 Q HN 0.683 nan 8.270 nan 0.000 0.458 290 E N 0.507 120.684 120.200 -0.039 0.000 2.482 290 E HA -0.038 4.311 4.350 -0.002 0.000 0.196 290 E C -0.042 176.539 176.600 -0.032 0.000 1.047 290 E CA 0.438 56.814 56.400 -0.039 0.000 0.869 290 E CB 0.194 29.876 29.700 -0.031 0.000 0.836 290 E HN 0.374 nan 8.360 nan 0.000 0.520 291 R N -2.155 118.334 120.500 -0.019 0.000 2.741 291 R HA 0.348 4.687 4.340 -0.002 0.000 0.276 291 R C -1.333 174.970 176.300 0.005 0.000 1.028 291 R CA -0.911 55.184 56.100 -0.009 0.000 0.865 291 R CB 0.677 30.976 30.300 -0.003 0.000 1.268 291 R HN -0.178 nan 8.270 nan 0.000 0.475 292 V N 2.231 122.152 119.914 0.012 0.000 2.529 292 V HA 0.256 4.375 4.120 -0.002 0.000 0.292 292 V C -0.192 175.915 176.094 0.022 0.000 1.028 292 V CA 0.263 62.577 62.300 0.023 0.000 1.074 292 V CB 0.239 32.075 31.823 0.022 0.000 0.958 292 V HN 0.571 nan 8.190 nan 0.000 0.481 293 L N 4.147 125.390 121.223 0.034 0.000 2.465 293 L HA 1.021 5.360 4.340 -0.002 0.000 0.257 293 L C -0.073 176.809 176.870 0.021 0.000 0.988 293 L CA -0.462 54.391 54.840 0.022 0.000 0.827 293 L CB 1.712 43.784 42.059 0.021 0.000 1.397 293 L HN 0.507 nan 8.230 nan 0.000 0.410 294 G N 1.344 110.143 108.800 -0.003 0.000 2.410 294 G HA2 0.743 4.702 3.960 -0.002 0.000 0.330 294 G HA3 0.743 4.702 3.960 -0.002 0.000 0.330 294 G C -1.048 173.814 174.900 -0.064 0.000 1.142 294 G CA -0.793 44.301 45.100 -0.011 0.000 0.902 294 G HN 0.664 nan 8.290 nan 0.000 0.491 295 L N 0.185 121.358 121.223 -0.083 0.000 2.341 295 L HA 0.507 4.846 4.340 -0.002 0.000 0.267 295 L C -0.331 176.476 176.870 -0.106 0.000 1.009 295 L CA -0.840 53.855 54.840 -0.242 0.000 0.819 295 L CB 1.897 43.748 42.059 -0.347 0.000 1.323 295 L HN 0.719 nan 8.230 nan 0.000 0.425 296 F N 1.343 121.208 119.950 -0.142 0.000 2.905 296 F HA -0.233 4.293 4.527 -0.002 0.000 0.291 296 F C 0.686 176.477 175.800 -0.015 0.000 1.002 296 F CA 0.515 58.445 58.000 -0.117 0.000 0.978 296 F CB -2.009 36.966 39.000 -0.042 0.000 1.036 296 F HN 0.741 nan 8.300 nan 0.000 0.820 297 H N -1.173 117.941 119.070 0.073 0.000 2.770 297 H HA -0.230 4.324 4.556 -0.002 0.000 0.309 297 H C 0.773 176.150 175.328 0.081 0.000 1.206 297 H CA 0.665 56.748 56.048 0.060 0.000 1.147 297 H CB -1.295 28.502 29.762 0.059 0.000 1.422 297 H HN 0.576 nan 8.280 nan 0.000 0.420 298 N N -1.541 117.241 118.700 0.136 0.000 2.753 298 N HA -0.210 4.529 4.740 -0.002 0.000 0.251 298 N C 0.941 176.597 175.510 0.244 0.000 1.097 298 N CA 1.596 54.734 53.050 0.147 0.000 0.786 298 N CB -0.669 37.903 38.487 0.142 0.000 1.137 298 N HN 0.676 nan 8.380 nan 0.000 0.566 299 K N -0.138 120.372 120.400 0.184 0.000 2.217 299 K HA 0.071 4.390 4.320 -0.002 0.000 0.202 299 K C 0.646 177.278 176.600 0.055 0.000 1.051 299 K CA 0.833 57.175 56.287 0.093 0.000 0.952 299 K CB 0.494 33.010 32.500 0.026 0.000 0.736 299 K HN 0.001 nan 8.250 nan 0.000 0.453 300 V N 2.497 122.447 119.914 0.060 0.000 2.459 300 V HA 0.254 4.372 4.120 -0.002 0.000 0.295 300 V C -0.553 175.552 176.094 0.018 0.000 1.029 300 V CA -0.798 61.492 62.300 -0.016 0.000 0.874 300 V CB 1.901 33.670 31.823 -0.089 0.000 0.985 300 V HN 0.062 nan 8.190 nan 0.000 0.438 301 I N 3.912 124.489 120.570 0.013 0.000 2.389 301 I HA 0.556 4.725 4.170 -0.002 0.000 0.288 301 I C 0.448 176.610 176.117 0.075 0.000 0.999 301 I CA -0.570 60.745 61.300 0.024 0.000 1.129 301 I CB 1.520 39.515 38.000 -0.009 0.000 1.288 301 I HN 0.674 nan 8.210 nan 0.000 0.444 302 A N 6.014 128.909 122.820 0.125 0.000 2.309 302 A HA 0.514 4.833 4.320 -0.002 0.000 0.290 302 A C 0.698 178.352 177.584 0.116 0.000 1.206 302 A CA -0.323 51.847 52.037 0.222 0.000 0.850 302 A CB 0.544 19.766 19.000 0.370 0.000 1.118 302 A HN 0.734 nan 8.150 nan 0.000 0.523 303 V N -0.131 119.838 119.914 0.092 0.000 3.253 303 V HA 0.221 4.340 4.120 -0.002 0.000 0.320 303 V C 0.073 176.184 176.094 0.028 0.000 1.442 303 V CA 0.062 62.396 62.300 0.056 0.000 1.097 303 V CB -0.030 31.834 31.823 0.069 0.000 1.008 303 V HN 0.688 nan 8.190 nan 0.000 0.463 304 D N 2.498 122.900 120.400 0.002 0.000 2.374 304 D HA 0.215 4.854 4.640 -0.002 0.000 0.240 304 D C 1.123 177.400 176.300 -0.040 0.000 1.229 304 D CA 0.831 54.812 54.000 -0.033 0.000 0.895 304 D CB 1.278 42.026 40.800 -0.086 0.000 1.046 304 D HN 0.579 nan 8.370 nan 0.000 0.498 305 S N 1.309 116.992 115.700 -0.028 0.000 2.583 305 S HA 0.118 4.587 4.470 -0.002 0.000 0.239 305 S C 0.461 175.026 174.600 -0.057 0.000 0.966 305 S CA -0.334 57.843 58.200 -0.037 0.000 0.973 305 S CB -0.161 63.022 63.200 -0.027 0.000 0.794 305 S HN 0.327 nan 8.310 nan 0.000 0.463 306 S N 0.505 116.173 115.700 -0.053 0.000 3.635 306 S HA -0.143 4.326 4.470 -0.002 0.000 0.328 306 S C 0.853 175.417 174.600 -0.060 0.000 1.135 306 S CA 0.712 58.879 58.200 -0.056 0.000 0.942 306 S CB -2.429 60.728 63.200 -0.071 0.000 0.930 306 S HN 0.733 nan 8.310 nan 0.000 0.512 307 I N 1.282 121.823 120.570 -0.048 0.000 2.335 307 I HA -0.303 3.866 4.170 -0.002 0.000 0.251 307 I C 2.448 178.560 176.117 -0.008 0.000 1.129 307 I CA 2.006 63.274 61.300 -0.052 0.000 1.402 307 I CB -0.333 37.648 38.000 -0.032 0.000 1.069 307 I HN 0.596 nan 8.210 nan 0.000 0.424 308 K N 0.844 121.266 120.400 0.036 0.000 2.211 308 K HA -0.136 4.183 4.320 -0.002 0.000 0.204 308 K C 1.707 178.318 176.600 0.017 0.000 1.047 308 K CA 1.378 57.702 56.287 0.062 0.000 0.935 308 K CB -0.569 31.949 32.500 0.030 0.000 0.728 308 K HN 0.202 nan 8.250 nan 0.000 0.452 309 V N 1.020 120.924 119.914 -0.017 0.000 2.970 309 V HA -0.011 4.108 4.120 -0.002 0.000 0.260 309 V C 1.567 177.658 176.094 -0.006 0.000 1.100 309 V CA 1.311 63.598 62.300 -0.022 0.000 1.122 309 V CB -0.559 31.237 31.823 -0.045 0.000 0.721 309 V HN 0.762 nan 8.190 nan 0.000 0.483 310 G N 0.197 108.994 108.800 -0.005 0.000 2.141 310 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.242 310 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.242 310 G C 0.732 175.619 174.900 -0.023 0.000 0.982 310 G CA 0.729 45.841 45.100 0.020 0.000 0.662 310 G HN 0.491 nan 8.290 nan 0.000 0.527 311 K N -0.430 119.915 120.400 -0.092 0.000 2.367 311 K HA 0.423 4.742 4.320 -0.002 0.000 0.198 311 K C 1.092 177.484 176.600 -0.346 0.000 1.132 311 K CA 1.037 57.248 56.287 -0.128 0.000 0.941 311 K CB 0.686 33.129 32.500 -0.095 0.000 1.052 311 K HN 0.818 nan 8.250 nan 0.000 0.507 312 S N -1.307 114.078 115.700 -0.524 0.000 2.636 312 S HA 0.755 5.223 4.470 -0.002 0.000 0.266 312 S C -0.636 173.559 174.600 -0.675 0.000 1.147 312 S CA -0.553 56.941 58.200 -1.178 0.000 0.815 312 S CB 1.740 64.395 63.200 -0.908 0.000 1.119 312 S HN 0.188 nan 8.310 nan 0.000 0.470 313 G N -0.398 108.029 108.800 -0.622 0.000 2.550 313 G HA2 0.663 4.622 3.960 -0.002 0.000 0.293 313 G HA3 0.663 4.622 3.960 -0.002 0.000 0.293 313 G C -2.155 172.746 174.900 0.001 0.000 1.402 313 G CA -0.761 44.230 45.100 -0.182 0.000 0.784 313 G HN 0.799 nan 8.290 nan 0.000 0.482 314 E N -1.491 118.719 120.200 0.018 0.000 2.446 314 E HA 0.627 4.976 4.350 -0.002 0.000 0.276 314 E C -1.246 175.372 176.600 0.030 0.000 0.969 314 E CA -0.828 55.599 56.400 0.046 0.000 0.800 314 E CB 2.698 32.415 29.700 0.028 0.000 1.341 314 E HN 0.564 nan 8.360 nan 0.000 0.460 315 L N -1.453 119.785 121.223 0.024 0.000 2.277 315 L HA 0.712 5.051 4.340 -0.002 0.000 0.254 315 L C -1.392 175.488 176.870 0.016 0.000 1.044 315 L CA -1.126 53.722 54.840 0.013 0.000 0.842 315 L CB 0.553 42.605 42.059 -0.013 0.000 1.422 315 L HN 0.448 nan 8.230 nan 0.000 0.422 316 L N 1.120 122.358 121.223 0.025 0.000 2.322 316 L HA 0.659 4.997 4.340 -0.002 0.000 0.281 316 L C -1.290 175.603 176.870 0.039 0.000 1.014 316 L CA -0.425 54.435 54.840 0.032 0.000 0.815 316 L CB 1.432 43.520 42.059 0.048 0.000 1.247 316 L HN 0.725 nan 8.230 nan 0.000 0.421 317 L N 5.760 127.007 121.223 0.040 0.000 2.322 317 L HA 0.529 4.868 4.340 -0.002 0.000 0.281 317 L C -1.485 175.427 176.870 0.069 0.000 1.014 317 L CA -0.836 54.047 54.840 0.072 0.000 0.815 317 L CB 1.632 43.736 42.059 0.074 0.000 1.247 317 L HN 0.629 nan 8.230 nan 0.000 0.421 318 L N 5.275 126.558 121.223 0.100 0.000 2.318 318 L HA 0.558 4.896 4.340 -0.002 0.000 0.277 318 L C -0.396 176.519 176.870 0.075 0.000 1.008 318 L CA 0.057 54.938 54.840 0.068 0.000 0.846 318 L CB 1.392 43.500 42.059 0.082 0.000 1.220 318 L HN 0.536 nan 8.230 nan 0.000 0.423 319 E N 2.405 122.633 120.200 0.047 0.000 2.380 319 E HA 0.284 4.633 4.350 -0.002 0.000 0.281 319 E C -0.796 175.817 176.600 0.021 0.000 0.999 319 E CA -0.679 55.743 56.400 0.036 0.000 0.800 319 E CB 1.170 30.898 29.700 0.047 0.000 1.228 319 E HN 0.512 nan 8.360 nan 0.000 0.436 320 N N 3.328 122.035 118.700 0.012 0.000 2.716 320 N HA -0.212 4.526 4.740 -0.002 0.000 0.250 320 N C -0.726 174.793 175.510 0.015 0.000 1.033 320 N CA 1.285 54.341 53.050 0.011 0.000 0.727 320 N CB -1.270 37.221 38.487 0.008 0.000 0.950 320 N HN 0.723 nan 8.380 nan 0.000 0.541 321 N N -1.407 117.305 118.700 0.020 0.000 2.708 321 N HA -0.234 4.504 4.740 -0.002 0.000 0.249 321 N C -0.292 175.230 175.510 0.020 0.000 1.097 321 N CA 1.209 54.274 53.050 0.025 0.000 0.710 321 N CB -0.623 37.881 38.487 0.029 0.000 1.032 321 N HN 0.617 nan 8.380 nan 0.000 0.551 322 R N -0.246 120.261 120.500 0.011 0.000 2.778 322 R HA 0.643 4.981 4.340 -0.002 0.000 0.277 322 R C 0.000 176.290 176.300 -0.017 0.000 0.977 322 R CA -0.798 55.304 56.100 0.003 0.000 0.950 322 R CB 1.443 31.748 30.300 0.008 0.000 1.165 322 R HN 0.003 nan 8.270 nan 0.000 0.474 323 L N 3.564 124.766 121.223 -0.035 0.000 2.287 323 L HA 0.543 4.881 4.340 -0.002 0.000 0.287 323 L C -0.598 176.260 176.870 -0.020 0.000 1.022 323 L CA -0.446 54.361 54.840 -0.055 0.000 0.814 323 L CB 1.169 43.157 42.059 -0.118 0.000 1.217 323 L HN 0.415 nan 8.230 nan 0.000 0.420 324 I N 3.441 124.008 120.570 -0.005 0.000 2.465 324 I HA 0.394 4.563 4.170 -0.002 0.000 0.291 324 I C -0.030 176.092 176.117 0.009 0.000 1.014 324 I CA -0.604 60.700 61.300 0.006 0.000 1.093 324 I CB 2.194 40.204 38.000 0.016 0.000 1.267 324 I HN 0.581 nan 8.210 nan 0.000 0.431 325 R N 4.635 125.140 120.500 0.008 0.000 2.267 325 R HA 0.468 4.806 4.340 -0.002 0.000 0.319 325 R C -0.112 176.196 176.300 0.013 0.000 1.067 325 R CA -0.283 55.823 56.100 0.011 0.000 0.936 325 R CB 0.919 31.225 30.300 0.010 0.000 1.006 325 R HN 0.854 nan 8.270 nan 0.000 0.452 326 G N 5.387 114.195 108.800 0.014 0.000 2.377 326 G HA2 0.378 4.337 3.960 -0.002 0.000 0.316 326 G HA3 0.378 4.337 3.960 -0.002 0.000 0.316 326 G C -0.644 174.272 174.900 0.026 0.000 1.115 326 G CA -0.621 44.486 45.100 0.011 0.000 0.952 326 G HN 0.401 nan 8.290 nan 0.000 0.441 327 L N 1.311 122.552 121.223 0.030 0.000 2.456 327 L HA 0.262 4.601 4.340 -0.002 0.000 0.257 327 L C 1.592 178.518 176.870 0.094 0.000 1.162 327 L CA -0.541 54.334 54.840 0.059 0.000 0.808 327 L CB 0.597 42.684 42.059 0.046 0.000 1.136 327 L HN 0.641 nan 8.230 nan 0.000 0.466 328 Y N 0.558 120.843 120.300 -0.024 0.000 2.333 328 Y HA -0.248 4.301 4.550 -0.001 0.000 0.290 328 Y C 1.713 177.595 175.900 -0.030 0.000 1.144 328 Y CA 1.340 59.422 58.100 -0.030 0.000 1.228 328 Y CB 0.240 38.684 38.460 -0.028 0.000 0.985 328 Y HN 0.877 nan 8.280 nan 0.000 0.542 329 D N -1.505 118.897 120.400 0.003 0.000 2.340 329 D HA 0.114 4.752 4.640 -0.002 0.000 0.220 329 D C 1.654 177.909 176.300 -0.076 0.000 1.039 329 D CA 0.862 54.820 54.000 -0.070 0.000 0.866 329 D CB -0.027 40.767 40.800 -0.011 0.000 0.913 329 D HN 0.395 nan 8.370 nan 0.000 0.523 330 G N -0.003 108.759 108.800 -0.064 0.000 2.213 330 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.236 330 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.236 330 G C 0.578 175.461 174.900 -0.028 0.000 0.991 330 G CA 0.369 45.435 45.100 -0.056 0.000 0.629 330 G HN 0.770 nan 8.290 nan 0.000 0.517 331 T N -1.185 113.360 114.554 -0.015 0.000 2.788 331 T HA 0.706 5.054 4.350 -0.002 0.000 0.287 331 T C 0.233 174.934 174.700 0.001 0.000 1.007 331 T CA -0.035 62.062 62.100 -0.006 0.000 1.005 331 T CB 1.808 70.675 68.868 -0.000 0.000 1.012 331 T HN 0.548 nan 8.240 nan 0.000 0.530 332 R N 0.277 120.779 120.500 0.003 0.000 2.744 332 R HA 0.549 4.888 4.340 -0.002 0.000 0.279 332 R C -0.893 175.411 176.300 0.007 0.000 0.977 332 R CA -0.796 55.308 56.100 0.006 0.000 0.906 332 R CB 2.180 32.484 30.300 0.007 0.000 1.197 332 R HN 0.736 nan 8.270 nan 0.000 0.463 333 E N 0.943 121.148 120.200 0.008 0.000 2.275 333 E HA 0.232 4.581 4.350 -0.002 0.000 0.270 333 E C -1.107 175.498 176.600 0.007 0.000 0.882 333 E CA -0.709 55.696 56.400 0.007 0.000 0.758 333 E CB 2.716 32.420 29.700 0.007 0.000 1.195 333 E HN 0.364 nan 8.360 nan 0.000 0.419 334 T N 3.177 117.735 114.554 0.007 0.000 2.851 334 T HA 0.148 4.496 4.350 -0.002 0.000 0.298 334 T C 1.355 176.058 174.700 0.006 0.000 0.977 334 T CA -0.067 62.037 62.100 0.007 0.000 1.126 334 T CB 0.484 69.357 68.868 0.009 0.000 0.916 334 T HN 0.351 nan 8.240 nan 0.000 0.529 335 L N 1.578 122.802 121.223 0.003 0.000 2.202 335 L HA 0.209 4.548 4.340 -0.002 0.000 0.205 335 L C 1.262 178.139 176.870 0.012 0.000 1.083 335 L CA 0.926 55.768 54.840 0.004 0.000 0.790 335 L CB 0.059 42.115 42.059 -0.005 0.000 0.942 335 L HN 0.642 nan 8.230 nan 0.000 0.452 336 Q N 0.000 119.805 119.800 0.008 0.000 2.315 336 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 336 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 336 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 336 Q HN 0.000 nan 8.270 nan 0.000 0.481