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 1h1s_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.595 174.600 -0.009 0.000 1.055 0 S CA 0.000 58.200 58.200 0.000 0.000 1.107 0 S CB 0.000 63.210 63.200 0.016 0.000 0.593 1 M N 3.180 122.751 119.600 -0.049 0.000 2.530 1 M HA 0.256 4.736 4.480 0.000 0.000 0.231 1 M C 1.537 177.821 176.300 -0.026 0.000 1.180 1 M CA 0.397 55.670 55.300 -0.046 0.000 0.985 1 M CB -1.089 31.358 32.600 -0.255 0.000 1.623 1 M HN 0.624 nan 8.290 nan 0.000 0.475 2 E N 1.433 121.602 120.200 -0.052 0.000 2.097 2 E HA -0.234 4.116 4.350 0.000 0.000 0.196 2 E C 0.765 177.294 176.600 -0.119 0.000 1.000 2 E CA 1.471 57.829 56.400 -0.071 0.000 0.804 2 E CB -0.069 29.591 29.700 -0.066 0.000 0.740 2 E HN 0.439 nan 8.360 nan 0.000 0.454 3 N N -0.126 118.441 118.700 -0.222 0.000 2.515 3 N HA 0.021 4.761 4.740 0.000 0.000 0.191 3 N C -0.739 174.472 175.510 -0.499 0.000 1.182 3 N CA 0.465 53.294 53.050 -0.368 0.000 0.879 3 N CB 0.004 38.206 38.487 -0.475 0.000 0.984 3 N HN 0.085 nan 8.380 nan 0.000 0.453 4 F N 0.557 120.445 119.950 -0.104 0.000 2.469 4 F HA 0.324 4.851 4.527 0.000 0.000 0.332 4 F C 0.533 176.271 175.800 -0.104 0.000 1.103 4 F CA -1.053 56.883 58.000 -0.107 0.000 0.979 4 F CB 1.569 40.486 39.000 -0.138 0.000 1.137 4 F HN -0.240 nan 8.300 nan 0.000 0.463 5 Q N 3.501 123.358 119.800 0.095 0.000 2.348 5 Q HA 0.319 4.659 4.340 0.000 0.000 0.265 5 Q C -0.887 175.124 176.000 0.018 0.000 0.998 5 Q CA -0.601 55.217 55.803 0.024 0.000 0.831 5 Q CB 1.047 29.785 28.738 -0.001 0.000 1.251 5 Q HN 0.477 nan 8.270 nan 0.000 0.456 6 K N 2.342 122.730 120.400 -0.019 0.000 2.401 6 K HA 0.106 4.426 4.320 0.000 0.000 0.278 6 K C -0.044 176.560 176.600 0.006 0.000 1.018 6 K CA -0.126 56.141 56.287 -0.033 0.000 0.981 6 K CB 1.001 33.420 32.500 -0.136 0.000 0.933 6 K HN 0.521 nan 8.250 nan 0.000 0.477 7 V N 2.018 121.949 119.914 0.029 0.000 2.721 7 V HA -0.007 4.113 4.120 0.000 0.000 0.236 7 V C 0.027 176.156 176.094 0.058 0.000 1.116 7 V CA 0.845 63.156 62.300 0.018 0.000 1.148 7 V CB 0.208 32.011 31.823 -0.034 0.000 0.886 7 V HN 0.929 nan 8.190 nan 0.000 0.490 8 E N 0.127 120.389 120.200 0.104 0.000 2.375 8 E HA 0.291 4.641 4.350 0.000 0.000 0.280 8 E C -1.101 175.606 176.600 0.177 0.000 0.972 8 E CA -0.841 55.631 56.400 0.120 0.000 0.782 8 E CB 1.990 31.731 29.700 0.069 0.000 1.229 8 E HN 0.078 nan 8.360 nan 0.000 0.439 9 K N 2.858 123.334 120.400 0.127 0.000 2.412 9 K HA 0.119 4.439 4.320 0.000 0.000 0.281 9 K C -0.068 176.481 176.600 -0.085 0.000 1.027 9 K CA -0.058 56.172 56.287 -0.095 0.000 0.989 9 K CB 0.604 33.010 32.500 -0.158 0.000 0.935 9 K HN 0.732 nan 8.250 nan 0.000 0.475 10 I N 2.533 123.020 120.570 -0.139 0.000 4.082 10 I HA 0.160 4.330 4.170 0.000 0.000 0.337 10 I C 0.409 176.467 176.117 -0.099 0.000 1.352 10 I CA 0.343 61.613 61.300 -0.049 0.000 1.097 10 I CB 0.384 38.409 38.000 0.041 0.000 1.048 10 I HN 0.975 nan 8.210 nan 0.000 0.393 11 G N 1.295 109.998 108.800 -0.162 0.000 2.347 11 G HA2 -0.031 3.929 3.960 0.000 0.000 0.477 11 G HA3 -0.031 3.929 3.960 0.000 0.000 0.477 11 G C -1.158 173.635 174.900 -0.179 0.000 1.349 11 G CA -0.842 44.168 45.100 -0.149 0.000 1.000 11 G HN 0.154 nan 8.290 nan 0.000 0.605 12 E N -0.072 120.041 120.200 -0.145 0.000 2.220 12 E HA 0.534 4.884 4.350 0.000 0.000 0.256 12 E C 0.738 177.263 176.600 -0.125 0.000 0.881 12 E CA -0.262 56.054 56.400 -0.140 0.000 0.766 12 E CB 1.706 31.339 29.700 -0.112 0.000 1.187 12 E HN 0.825 nan 8.360 nan 0.000 0.419 13 G N 0.713 109.424 108.800 -0.148 0.000 2.582 13 G HA2 0.002 3.962 3.960 0.000 0.000 0.232 13 G HA3 0.002 3.962 3.960 0.000 0.000 0.232 13 G C 1.196 176.046 174.900 -0.083 0.000 1.458 13 G CA 0.393 45.414 45.100 -0.130 0.000 1.062 13 G HN 0.517 nan 8.290 nan 0.000 0.566 14 T N -2.519 112.008 114.554 -0.044 0.000 2.788 14 T HA -0.012 4.339 4.350 0.000 0.000 0.268 14 T C 0.718 175.499 174.700 0.134 0.000 1.044 14 T CA 1.684 63.810 62.100 0.044 0.000 1.139 14 T CB -0.508 68.414 68.868 0.090 0.000 0.867 14 T HN 0.809 nan 8.240 nan 0.000 0.454 15 Y N -1.016 119.267 120.300 -0.029 0.000 2.644 15 Y HA 0.647 5.198 4.550 0.000 0.000 0.338 15 Y C 0.592 176.477 175.900 -0.025 0.000 1.119 15 Y CA -1.539 56.547 58.100 -0.024 0.000 1.060 15 Y CB 0.994 39.445 38.460 -0.015 0.000 1.294 15 Y HN 0.453 nan 8.280 nan 0.000 0.472 16 G N 0.246 109.002 108.800 -0.073 0.000 2.633 16 G HA2 0.041 4.001 3.960 0.000 0.000 0.263 16 G HA3 0.041 4.001 3.960 0.000 0.000 0.263 16 G C -1.367 173.441 174.900 -0.154 0.000 1.310 16 G CA 0.012 45.030 45.100 -0.136 0.000 0.914 16 G HN 1.482 nan 8.290 nan 0.000 0.569 17 V N -1.494 118.337 119.914 -0.138 0.000 2.760 17 V HA 0.662 4.782 4.120 0.000 0.000 0.309 17 V C 0.236 176.238 176.094 -0.154 0.000 1.077 17 V CA -0.863 61.338 62.300 -0.166 0.000 0.910 17 V CB 1.728 33.457 31.823 -0.157 0.000 1.008 17 V HN 1.070 nan 8.190 nan 0.000 0.424 18 V N 4.080 123.863 119.914 -0.219 0.000 2.435 18 V HA 0.579 4.699 4.120 0.000 0.000 0.290 18 V C -0.926 175.060 176.094 -0.181 0.000 1.030 18 V CA -0.464 61.765 62.300 -0.118 0.000 0.881 18 V CB 1.202 32.952 31.823 -0.123 0.000 0.983 18 V HN 0.784 nan 8.190 nan 0.000 0.445 19 Y N 2.076 122.395 120.300 0.032 0.000 2.598 19 Y HA 0.537 5.088 4.550 0.000 0.000 0.340 19 Y C 0.227 176.167 175.900 0.066 0.000 1.038 19 Y CA -1.097 57.030 58.100 0.045 0.000 1.100 19 Y CB 1.669 40.156 38.460 0.044 0.000 1.281 19 Y HN 0.458 nan 8.280 nan 0.000 0.488 20 K N 1.395 121.931 120.400 0.227 0.000 2.172 20 K HA 0.817 5.137 4.320 0.000 0.000 0.276 20 K C -1.101 175.513 176.600 0.023 0.000 1.013 20 K CA -0.224 56.103 56.287 0.067 0.000 0.913 20 K CB 0.633 33.090 32.500 -0.070 0.000 1.055 20 K HN 0.831 nan 8.250 nan 0.000 0.461 21 A N 3.546 126.342 122.820 -0.041 0.000 2.583 21 A HA 0.671 4.992 4.320 0.000 0.000 0.289 21 A C -1.573 176.016 177.584 0.009 0.000 1.151 21 A CA -1.098 50.934 52.037 -0.007 0.000 0.695 21 A CB 1.271 20.281 19.000 0.018 0.000 1.290 21 A HN 0.904 nan 8.150 nan 0.000 0.419 22 R N 0.785 121.331 120.500 0.076 0.000 2.744 22 R HA 0.559 4.900 4.340 0.000 0.000 0.279 22 R C -0.984 175.405 176.300 0.149 0.000 0.977 22 R CA -0.848 55.306 56.100 0.090 0.000 0.906 22 R CB 1.306 31.606 30.300 -0.001 0.000 1.197 22 R HN 0.546 nan 8.270 nan 0.000 0.463 23 N N 1.994 120.754 118.700 0.101 0.000 2.420 23 N HA 0.014 4.754 4.740 0.000 0.000 0.262 23 N C -0.162 175.264 175.510 -0.140 0.000 1.144 23 N CA 0.051 53.013 53.050 -0.148 0.000 0.952 23 N CB 1.065 39.478 38.487 -0.123 0.000 1.081 23 N HN 0.662 nan 8.380 nan 0.000 0.480 24 K N 3.164 123.455 120.400 -0.182 0.000 2.365 24 K HA 0.014 4.335 4.320 0.000 0.000 0.199 24 K C 1.406 177.942 176.600 -0.107 0.000 1.045 24 K CA 0.752 56.969 56.287 -0.117 0.000 0.962 24 K CB 0.450 32.886 32.500 -0.107 0.000 0.759 24 K HN 0.481 nan 8.250 nan 0.000 0.469 25 L N 0.316 121.456 121.223 -0.137 0.000 2.253 25 L HA -0.044 4.296 4.340 0.000 0.000 0.205 25 L C 2.468 179.290 176.870 -0.079 0.000 1.078 25 L CA 1.132 55.910 54.840 -0.104 0.000 0.805 25 L CB -0.200 41.788 42.059 -0.118 0.000 0.963 25 L HN 0.253 nan 8.230 nan 0.000 0.459 26 T N -4.570 109.934 114.554 -0.083 0.000 3.037 26 T HA 0.220 4.570 4.350 0.000 0.000 0.252 26 T C 1.554 176.236 174.700 -0.030 0.000 1.073 26 T CA 0.560 62.631 62.100 -0.048 0.000 1.091 26 T CB 0.649 69.493 68.868 -0.039 0.000 0.935 26 T HN 0.374 nan 8.240 nan 0.000 0.488 27 G N 1.352 110.131 108.800 -0.036 0.000 2.184 27 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 27 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 27 G C -0.126 174.774 174.900 0.001 0.000 0.975 27 G CA 0.342 45.430 45.100 -0.019 0.000 0.642 27 G HN 0.832 nan 8.290 nan 0.000 0.536 28 E N 0.075 120.286 120.200 0.018 0.000 2.415 28 E HA 0.359 4.709 4.350 0.000 0.000 0.262 28 E C 0.340 176.971 176.600 0.051 0.000 1.038 28 E CA -0.128 56.301 56.400 0.048 0.000 0.921 28 E CB 0.590 30.337 29.700 0.077 0.000 0.950 28 E HN 0.190 nan 8.360 nan 0.000 0.438 29 V N 5.176 125.106 119.914 0.028 0.000 2.472 29 V HA 0.381 4.502 4.120 0.000 0.000 0.290 29 V C 0.247 176.364 176.094 0.039 0.000 1.037 29 V CA -0.454 61.816 62.300 -0.051 0.000 0.908 29 V CB 1.065 32.747 31.823 -0.235 0.000 0.985 29 V HN 0.568 nan 8.190 nan 0.000 0.454 30 V N 1.446 121.387 119.914 0.044 0.000 3.158 30 V HA 1.053 5.173 4.120 0.000 0.000 0.311 30 V C -0.270 175.929 176.094 0.176 0.000 1.181 30 V CA -0.965 61.419 62.300 0.139 0.000 1.054 30 V CB 2.058 33.929 31.823 0.079 0.000 1.085 30 V HN 1.125 nan 8.190 nan 0.000 0.446 31 A N 1.790 124.762 122.820 0.253 0.000 2.303 31 A HA 0.861 5.181 4.320 0.000 0.000 0.320 31 A C -0.781 176.929 177.584 0.211 0.000 1.192 31 A CA -0.647 51.551 52.037 0.269 0.000 0.821 31 A CB 0.694 19.836 19.000 0.237 0.000 1.188 31 A HN 0.943 nan 8.150 nan 0.000 0.492 32 L N 2.281 123.609 121.223 0.175 0.000 2.296 32 L HA 0.494 4.834 4.340 0.000 0.000 0.286 32 L C 0.215 177.239 176.870 0.256 0.000 1.023 32 L CA -0.493 54.454 54.840 0.177 0.000 0.812 32 L CB 1.738 43.864 42.059 0.112 0.000 1.223 32 L HN 0.776 nan 8.230 nan 0.000 0.421 33 K N 4.491 125.034 120.400 0.238 0.000 2.293 33 K HA 0.280 4.600 4.320 0.000 0.000 0.267 33 K C -0.697 175.925 176.600 0.035 0.000 1.010 33 K CA -0.701 55.663 56.287 0.129 0.000 0.875 33 K CB 1.070 33.654 32.500 0.140 0.000 1.106 33 K HN 0.291 nan 8.250 nan 0.000 0.450 34 K N 6.334 126.716 120.400 -0.029 0.000 2.211 34 K HA 0.300 4.620 4.320 0.000 0.000 0.275 34 K C -1.102 175.393 176.600 -0.176 0.000 1.024 34 K CA -0.474 55.644 56.287 -0.282 0.000 0.887 34 K CB 0.641 32.969 32.500 -0.286 0.000 1.084 34 K HN 0.680 nan 8.250 nan 0.000 0.463 35 I N 4.808 125.270 120.570 -0.180 0.000 2.389 35 I HA 0.334 4.504 4.170 0.000 0.000 0.288 35 I C 0.463 176.561 176.117 -0.032 0.000 0.999 35 I CA -0.756 60.533 61.300 -0.018 0.000 1.129 35 I CB 1.685 39.743 38.000 0.096 0.000 1.288 35 I HN 0.330 nan 8.210 nan 0.000 0.444 36 R N 6.196 126.701 120.500 0.008 0.000 2.347 36 R HA 0.464 4.804 4.340 0.000 0.000 0.304 36 R C -0.907 175.409 176.300 0.028 0.000 1.072 36 R CA -0.464 55.640 56.100 0.008 0.000 0.980 36 R CB 0.754 31.063 30.300 0.015 0.000 0.986 36 R HN 0.513 nan 8.270 nan 0.000 0.448 37 L N 3.261 124.503 121.223 0.031 0.000 2.289 37 L HA 0.194 4.534 4.340 0.000 0.000 0.285 37 L C -0.003 176.890 176.870 0.037 0.000 1.049 37 L CA -0.433 54.435 54.840 0.046 0.000 0.804 37 L CB 1.411 43.519 42.059 0.080 0.000 1.195 37 L HN 0.393 nan 8.230 nan 0.000 0.428 38 D N 2.329 122.748 120.400 0.032 0.000 2.741 38 D HA 0.103 4.743 4.640 0.000 0.000 0.233 38 D C 0.260 176.575 176.300 0.024 0.000 1.160 38 D CA 0.011 54.025 54.000 0.024 0.000 1.003 38 D CB 0.403 41.214 40.800 0.018 0.000 1.064 38 D HN 0.421 nan 8.370 nan 0.000 0.503 39 T N 0.405 114.975 114.554 0.027 0.000 2.903 39 T HA -0.022 4.328 4.350 0.000 0.000 0.314 39 T C 1.071 175.782 174.700 0.018 0.000 1.078 39 T CA 0.078 62.192 62.100 0.024 0.000 1.114 39 T CB 0.673 69.555 68.868 0.024 0.000 0.987 39 T HN 0.329 nan 8.240 nan 0.000 0.548 40 E N -0.803 119.406 120.200 0.015 0.000 3.449 40 E HA -0.239 4.111 4.350 0.000 0.000 0.289 40 E C 0.837 177.445 176.600 0.012 0.000 0.870 40 E CA 1.933 58.340 56.400 0.012 0.000 0.946 40 E CB -1.846 27.861 29.700 0.012 0.000 1.476 40 E HN 0.772 nan 8.360 nan 0.000 0.466 41 T N -1.422 113.140 114.554 0.013 0.000 2.090 41 T HA 0.231 4.581 4.350 0.000 0.000 0.179 41 T C 0.852 175.558 174.700 0.011 0.000 0.687 41 T CA -0.394 61.713 62.100 0.012 0.000 1.523 41 T CB 0.098 68.974 68.868 0.013 0.000 3.135 41 T HN -0.115 nan 8.240 nan 0.000 0.403 42 E N 0.950 121.156 120.200 0.010 0.000 2.476 42 E HA 0.376 4.726 4.350 0.000 0.000 0.196 42 E C 1.100 177.704 176.600 0.008 0.000 1.029 42 E CA 0.396 56.800 56.400 0.007 0.000 0.896 42 E CB 0.130 29.831 29.700 0.003 0.000 1.012 42 E HN 0.796 nan 8.360 nan 0.000 0.475 43 G N 0.704 109.512 108.800 0.014 0.000 2.512 43 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 43 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 43 G C -0.069 174.844 174.900 0.022 0.000 1.199 43 G CA -0.179 44.935 45.100 0.023 0.000 0.941 43 G HN 0.097 nan 8.290 nan 0.000 0.569 44 V N 4.110 124.039 119.914 0.025 0.000 2.530 44 V HA 0.472 4.592 4.120 0.000 0.000 0.282 44 V C -1.148 174.925 176.094 -0.036 0.000 1.048 44 V CA -0.404 61.901 62.300 0.009 0.000 0.997 44 V CB 1.144 32.982 31.823 0.025 0.000 0.987 44 V HN 0.721 nan 8.190 nan 0.000 0.477 45 P HA 0.139 nan 4.420 nan 0.000 0.275 45 P C 0.972 178.174 177.300 -0.163 0.000 1.227 45 P CA -0.139 62.885 63.100 -0.127 0.000 0.781 45 P CB 1.060 32.644 31.700 -0.194 0.000 0.906 46 S N 2.091 117.718 115.700 -0.123 0.000 2.389 46 S HA -0.264 4.206 4.470 0.000 0.000 0.231 46 S C 1.668 176.175 174.600 -0.155 0.000 1.052 46 S CA 2.347 60.484 58.200 -0.104 0.000 1.053 46 S CB -2.046 61.111 63.200 -0.071 0.000 0.886 46 S HN 0.660 nan 8.310 nan 0.000 0.456 47 T N -0.230 114.158 114.554 -0.277 0.000 2.904 47 T HA 0.301 4.651 4.350 0.000 0.000 0.267 47 T C 1.985 176.448 174.700 -0.396 0.000 1.059 47 T CA 0.986 62.873 62.100 -0.355 0.000 1.137 47 T CB -0.781 67.746 68.868 -0.568 0.000 0.879 47 T HN 0.632 nan 8.240 nan 0.000 0.467 48 A N 1.733 124.259 122.820 -0.490 0.000 1.872 48 A HA 0.182 4.502 4.320 0.000 0.000 0.214 48 A C 2.345 179.885 177.584 -0.073 0.000 1.187 48 A CA 1.076 52.999 52.037 -0.190 0.000 0.614 48 A CB -0.842 18.082 19.000 -0.128 0.000 0.826 48 A HN 0.520 nan 8.150 nan 0.000 0.442 49 I N -0.524 119.993 120.570 -0.089 0.000 2.118 49 I HA -0.359 3.811 4.170 0.000 0.000 0.241 49 I C 2.849 178.953 176.117 -0.022 0.000 1.070 49 I CA 1.861 63.134 61.300 -0.045 0.000 1.327 49 I CB -0.371 37.603 38.000 -0.042 0.000 1.034 49 I HN 0.307 nan 8.210 nan 0.000 0.405 50 R N 0.227 120.711 120.500 -0.026 0.000 2.070 50 R HA -0.211 4.129 4.340 0.000 0.000 0.233 50 R C 2.313 178.638 176.300 0.042 0.000 1.137 50 R CA 1.781 57.885 56.100 0.006 0.000 0.945 50 R CB -0.457 29.844 30.300 0.002 0.000 0.845 50 R HN 0.446 nan 8.270 nan 0.000 0.430 51 E N 1.062 121.305 120.200 0.072 0.000 2.038 51 E HA -0.215 4.135 4.350 0.000 0.000 0.195 51 E C 1.994 178.648 176.600 0.090 0.000 1.000 51 E CA 1.397 57.886 56.400 0.149 0.000 0.803 51 E CB -0.061 29.797 29.700 0.264 0.000 0.750 51 E HN 0.267 nan 8.360 nan 0.000 0.448 52 I N 1.172 121.779 120.570 0.060 0.000 2.179 52 I HA -0.290 3.880 4.170 0.000 0.000 0.242 52 I C 2.793 178.903 176.117 -0.013 0.000 1.088 52 I CA 1.434 62.740 61.300 0.011 0.000 1.357 52 I CB -0.452 37.542 38.000 -0.011 0.000 1.051 52 I HN 0.227 nan 8.210 nan 0.000 0.409 53 S N 1.367 117.064 115.700 -0.005 0.000 2.382 53 S HA -0.138 4.332 4.470 0.000 0.000 0.228 53 S C 1.936 176.530 174.600 -0.010 0.000 1.027 53 S CA 1.095 59.291 58.200 -0.007 0.000 0.991 53 S CB -0.844 62.355 63.200 -0.002 0.000 0.823 53 S HN 0.423 nan 8.310 nan 0.000 0.469 54 L N -0.278 120.941 121.223 -0.006 0.000 2.162 54 L HA 0.182 4.522 4.340 0.000 0.000 0.205 54 L C 2.383 179.199 176.870 -0.090 0.000 1.086 54 L CA 0.340 55.169 54.840 -0.017 0.000 0.778 54 L CB -0.458 41.619 42.059 0.031 0.000 0.928 54 L HN 0.264 nan 8.230 nan 0.000 0.446 55 L N 0.041 121.188 121.223 -0.127 0.000 2.376 55 L HA -0.073 4.267 4.340 0.000 0.000 0.219 55 L C 2.250 179.048 176.870 -0.119 0.000 1.133 55 L CA 1.525 56.242 54.840 -0.205 0.000 0.816 55 L CB -0.634 41.327 42.059 -0.163 0.000 0.933 55 L HN 0.138 nan 8.230 nan 0.000 0.449 56 K N -0.887 119.469 120.400 -0.075 0.000 2.167 56 K HA -0.056 4.264 4.320 0.000 0.000 0.203 56 K C 1.723 178.306 176.600 -0.027 0.000 1.052 56 K CA 0.822 57.077 56.287 -0.053 0.000 0.956 56 K CB 0.144 32.620 32.500 -0.040 0.000 0.735 56 K HN 0.367 nan 8.250 nan 0.000 0.451 57 E N 0.532 120.723 120.200 -0.016 0.000 2.216 57 E HA -0.019 4.332 4.350 0.000 0.000 0.192 57 E C 0.049 176.672 176.600 0.039 0.000 0.988 57 E CA 0.315 56.728 56.400 0.022 0.000 0.834 57 E CB 0.231 29.951 29.700 0.035 0.000 0.772 57 E HN 0.165 nan 8.360 nan 0.000 0.479 58 L N 2.746 123.963 121.223 -0.011 0.000 2.328 58 L HA 0.164 4.504 4.340 0.000 0.000 0.280 58 L C -0.082 176.757 176.870 -0.052 0.000 1.111 58 L CA -0.193 54.655 54.840 0.014 0.000 0.909 58 L CB -0.098 41.893 42.059 -0.114 0.000 1.277 58 L HN 0.050 nan 8.230 nan 0.000 0.433 59 N N 3.042 121.725 118.700 -0.028 0.000 2.479 59 N HA 0.354 5.094 4.740 0.000 0.000 0.261 59 N C -1.127 174.151 175.510 -0.388 0.000 0.979 59 N CA -0.557 52.412 53.050 -0.135 0.000 0.930 59 N CB 1.045 39.504 38.487 -0.046 0.000 1.172 59 N HN 0.549 nan 8.380 nan 0.000 0.499 60 H N 2.679 121.437 119.070 -0.521 0.000 3.112 60 H HA 0.255 4.811 4.556 0.000 0.000 0.347 60 H C -2.251 172.866 175.328 -0.352 0.000 1.188 60 H CA -1.050 54.589 56.048 -0.683 0.000 1.240 60 H CB 1.930 30.940 29.762 -1.253 0.000 1.920 60 H HN 0.359 nan 8.280 nan 0.000 0.535 61 P HA -0.008 nan 4.420 nan 0.000 0.230 61 P C -0.379 176.899 177.300 -0.037 0.000 1.158 61 P CA 0.891 63.842 63.100 -0.249 0.000 0.769 61 P CB 0.212 31.740 31.700 -0.286 0.000 0.807 62 N N -0.413 118.407 118.700 0.201 0.000 2.328 62 N HA 0.255 4.995 4.740 0.000 0.000 0.247 62 N C -0.234 175.302 175.510 0.043 0.000 1.165 62 N CA -0.110 52.999 53.050 0.097 0.000 0.873 62 N CB 0.385 38.915 38.487 0.072 0.000 1.125 62 N HN 0.115 nan 8.380 nan 0.000 0.513 63 I N 0.659 121.253 120.570 0.039 0.000 2.499 63 I HA 0.206 4.376 4.170 0.000 0.000 0.288 63 I C -0.159 175.964 176.117 0.011 0.000 1.048 63 I CA -1.087 60.228 61.300 0.026 0.000 1.062 63 I CB 2.227 40.196 38.000 -0.051 0.000 1.238 63 I HN -0.161 nan 8.210 nan 0.000 0.426 64 V N 6.870 126.817 119.914 0.054 0.000 2.644 64 V HA -0.068 4.052 4.120 0.000 0.000 0.305 64 V C 0.545 176.703 176.094 0.106 0.000 1.053 64 V CA 0.526 62.861 62.300 0.059 0.000 1.186 64 V CB 0.758 32.597 31.823 0.027 0.000 0.895 64 V HN 0.683 nan 8.190 nan 0.000 0.490 65 K N 5.805 126.272 120.400 0.112 0.000 2.285 65 K HA 0.315 4.635 4.320 0.000 0.000 0.286 65 K C -0.623 176.040 176.600 0.105 0.000 1.072 65 K CA -0.712 55.621 56.287 0.076 0.000 0.913 65 K CB 0.796 33.314 32.500 0.029 0.000 1.067 65 K HN 0.601 nan 8.250 nan 0.000 0.479 66 L N 6.143 127.345 121.223 -0.036 0.000 2.319 66 L HA 0.150 4.490 4.340 0.000 0.000 0.280 66 L C 0.206 176.952 176.870 -0.206 0.000 1.099 66 L CA 0.399 55.045 54.840 -0.324 0.000 0.828 66 L CB 0.713 42.559 42.059 -0.354 0.000 1.150 66 L HN 0.824 nan 8.230 nan 0.000 0.442 67 L N 2.697 123.792 121.223 -0.214 0.000 2.316 67 L HA 0.338 4.678 4.340 0.000 0.000 0.207 67 L C 0.039 176.858 176.870 -0.085 0.000 1.070 67 L CA 0.292 55.073 54.840 -0.097 0.000 0.820 67 L CB 0.066 42.103 42.059 -0.037 0.000 0.992 67 L HN 0.657 nan 8.230 nan 0.000 0.466 68 D N -1.857 118.465 120.400 -0.129 0.000 2.653 68 D HA 0.380 5.020 4.640 0.000 0.000 0.258 68 D C -1.500 174.735 176.300 -0.108 0.000 1.252 68 D CA -0.176 53.779 54.000 -0.075 0.000 0.777 68 D CB 2.915 43.713 40.800 -0.004 0.000 1.339 68 D HN -0.351 nan 8.370 nan 0.000 0.422 69 V N 2.374 122.257 119.914 -0.051 0.000 2.482 69 V HA 0.496 4.616 4.120 0.000 0.000 0.295 69 V C -0.220 175.895 176.094 0.035 0.000 1.026 69 V CA -0.571 61.709 62.300 -0.034 0.000 0.856 69 V CB 1.472 33.269 31.823 -0.044 0.000 1.001 69 V HN 0.408 nan 8.190 nan 0.000 0.424 70 I N 4.231 124.848 120.570 0.078 0.000 2.371 70 I HA 0.369 4.539 4.170 0.000 0.000 0.282 70 I C 0.030 176.268 176.117 0.202 0.000 1.031 70 I CA -0.198 61.178 61.300 0.127 0.000 1.180 70 I CB 0.719 38.781 38.000 0.102 0.000 1.336 70 I HN 0.639 nan 8.210 nan 0.000 0.467 71 H N 5.758 124.873 119.070 0.075 0.000 2.741 71 H HA 0.358 4.914 4.556 0.000 0.000 0.282 71 H C -0.319 175.050 175.328 0.069 0.000 1.122 71 H CA -0.475 55.614 56.048 0.068 0.000 1.293 71 H CB 0.585 30.373 29.762 0.042 0.000 1.415 71 H HN 0.545 nan 8.280 nan 0.000 0.472 72 T N 2.547 117.299 114.554 0.331 0.000 2.897 72 T HA -0.029 4.321 4.350 0.000 0.000 0.278 72 T C 1.353 176.107 174.700 0.090 0.000 0.981 72 T CA -0.843 61.355 62.100 0.164 0.000 0.973 72 T CB 1.711 70.689 68.868 0.183 0.000 1.092 72 T HN 0.727 nan 8.240 nan 0.000 0.543 73 E N 0.539 120.760 120.200 0.035 0.000 2.072 73 E HA -0.182 4.169 4.350 0.000 0.000 0.191 73 E C 1.379 178.007 176.600 0.046 0.000 0.985 73 E CA 1.616 58.018 56.400 0.002 0.000 0.801 73 E CB -0.067 29.634 29.700 0.003 0.000 0.750 73 E HN 0.650 nan 8.360 nan 0.000 0.452 74 N N -0.348 118.394 118.700 0.069 0.000 2.258 74 N HA 0.024 4.764 4.740 0.000 0.000 0.183 74 N C 0.081 175.637 175.510 0.076 0.000 1.029 74 N CA 0.656 53.748 53.050 0.069 0.000 0.857 74 N CB 0.182 38.712 38.487 0.071 0.000 1.008 74 N HN -0.140 nan 8.380 nan 0.000 0.433 75 K N -0.416 120.045 120.400 0.101 0.000 2.443 75 K HA 0.546 4.866 4.320 0.000 0.000 0.251 75 K C -1.864 174.790 176.600 0.090 0.000 0.972 75 K CA -0.800 55.509 56.287 0.037 0.000 0.833 75 K CB 2.581 35.045 32.500 -0.061 0.000 1.317 75 K HN -0.029 nan 8.250 nan 0.000 0.441 76 L N 1.507 122.715 121.223 -0.025 0.000 2.356 76 L HA 0.529 4.869 4.340 0.000 0.000 0.277 76 L C -1.860 174.969 176.870 -0.068 0.000 0.996 76 L CA -0.151 54.687 54.840 -0.003 0.000 0.822 76 L CB 0.869 42.835 42.059 -0.155 0.000 1.256 76 L HN 0.562 nan 8.230 nan 0.000 0.413 77 Y N 5.254 125.550 120.300 -0.006 0.000 2.335 77 Y HA 0.514 5.065 4.550 0.000 0.000 0.338 77 Y C -0.354 175.504 175.900 -0.070 0.000 0.977 77 Y CA -0.724 57.359 58.100 -0.028 0.000 1.114 77 Y CB 1.757 40.184 38.460 -0.056 0.000 1.182 77 Y HN 0.401 nan 8.280 nan 0.000 0.463 78 L N 5.235 126.501 121.223 0.073 0.000 2.265 78 L HA 0.394 4.734 4.340 0.000 0.000 0.288 78 L C -0.691 176.107 176.870 -0.121 0.000 1.058 78 L CA -0.869 53.921 54.840 -0.083 0.000 0.809 78 L CB 0.790 42.833 42.059 -0.025 0.000 1.179 78 L HN 0.364 nan 8.230 nan 0.000 0.429 79 V N 4.504 124.264 119.914 -0.257 0.000 2.383 79 V HA 0.384 4.504 4.120 0.000 0.000 0.275 79 V C -0.219 175.721 176.094 -0.255 0.000 1.036 79 V CA -0.268 61.901 62.300 -0.219 0.000 0.889 79 V CB 0.971 32.663 31.823 -0.219 0.000 0.985 79 V HN 0.396 nan 8.190 nan 0.000 0.459 80 F N 2.140 122.071 119.950 -0.031 0.000 2.561 80 F HA 0.463 4.990 4.527 0.000 0.000 0.321 80 F C 0.685 176.498 175.800 0.021 0.000 1.065 80 F CA -1.011 56.985 58.000 -0.006 0.000 0.934 80 F CB 1.659 40.655 39.000 -0.007 0.000 1.215 80 F HN 0.641 nan 8.300 nan 0.000 0.471 81 E N 1.292 121.628 120.200 0.226 0.000 2.442 81 E HA 0.012 4.362 4.350 0.000 0.000 0.262 81 E C -1.131 175.569 176.600 0.168 0.000 1.004 81 E CA -0.251 56.245 56.400 0.159 0.000 0.928 81 E CB 0.621 30.380 29.700 0.098 0.000 0.937 81 E HN 0.442 nan 8.360 nan 0.000 0.446 82 F N 3.664 123.610 119.950 -0.007 0.000 2.424 82 F HA 0.326 4.853 4.527 0.000 0.000 0.356 82 F C -1.036 174.664 175.800 -0.166 0.000 1.110 82 F CA -0.603 57.346 58.000 -0.084 0.000 1.161 82 F CB 0.437 39.374 39.000 -0.104 0.000 1.115 82 F HN 0.413 nan 8.300 nan 0.000 0.507 83 L N 6.487 127.222 121.223 -0.812 0.000 2.331 83 L HA 0.309 4.649 4.340 0.000 0.000 0.275 83 L C 1.351 177.536 176.870 -1.142 0.000 1.022 83 L CA -0.606 53.812 54.840 -0.703 0.000 0.812 83 L CB 1.382 43.206 42.059 -0.392 0.000 1.257 83 L HN 0.608 nan 8.230 nan 0.000 0.435 84 H N 1.206 119.995 119.070 -0.469 0.000 2.293 84 H HA -0.065 4.491 4.556 0.000 0.000 0.300 84 H C -0.006 175.183 175.328 -0.231 0.000 1.082 84 H CA 1.448 57.320 56.048 -0.292 0.000 1.308 84 H CB 0.364 30.064 29.762 -0.102 0.000 1.375 84 H HN 0.669 nan 8.280 nan 0.000 0.495 85 Q N 0.438 120.168 119.800 -0.115 0.000 2.685 85 Q HA 0.295 4.635 4.340 0.000 0.000 0.301 85 Q C -1.611 174.320 176.000 -0.115 0.000 0.924 85 Q CA -1.008 54.742 55.803 -0.089 0.000 0.755 85 Q CB 1.555 30.301 28.738 0.013 0.000 1.470 85 Q HN 0.153 nan 8.270 nan 0.000 0.434 86 D N -0.105 120.249 120.400 -0.078 0.000 2.432 86 D HA 0.253 4.893 4.640 0.000 0.000 0.258 86 D C 0.444 176.729 176.300 -0.026 0.000 1.146 86 D CA -0.841 53.105 54.000 -0.090 0.000 1.015 86 D CB 0.796 41.536 40.800 -0.100 0.000 1.107 86 D HN 0.436 nan 8.370 nan 0.000 0.529 87 L N 0.010 121.207 121.223 -0.042 0.000 2.156 87 L HA 0.005 4.345 4.340 0.000 0.000 0.208 87 L C 1.959 178.885 176.870 0.094 0.000 1.095 87 L CA 1.672 56.533 54.840 0.035 0.000 0.770 87 L CB -0.873 41.166 42.059 -0.032 0.000 0.914 87 L HN 0.631 nan 8.230 nan 0.000 0.439 88 K N -0.488 119.934 120.400 0.036 0.000 2.057 88 K HA -0.225 4.095 4.320 0.000 0.000 0.207 88 K C 2.246 178.877 176.600 0.050 0.000 1.049 88 K CA 1.448 57.760 56.287 0.042 0.000 0.931 88 K CB -0.041 32.466 32.500 0.012 0.000 0.714 88 K HN 0.263 nan 8.250 nan 0.000 0.440 89 K N -0.370 120.063 120.400 0.055 0.000 2.103 89 K HA -0.124 4.196 4.320 0.000 0.000 0.204 89 K C 2.003 178.668 176.600 0.108 0.000 1.052 89 K CA 1.004 57.328 56.287 0.063 0.000 0.945 89 K CB -0.144 32.390 32.500 0.056 0.000 0.722 89 K HN 0.093 nan 8.250 nan 0.000 0.443 90 F N 1.459 121.413 119.950 0.006 0.000 2.186 90 F HA -0.111 4.416 4.527 0.000 0.000 0.299 90 F C 1.899 177.732 175.800 0.054 0.000 1.090 90 F CA 1.336 59.355 58.000 0.033 0.000 1.307 90 F CB -0.065 38.962 39.000 0.045 0.000 1.019 90 F HN -0.039 nan 8.300 nan 0.000 0.489 91 M N -0.367 119.193 119.600 -0.066 0.000 2.229 91 M HA -0.183 4.297 4.480 0.000 0.000 0.264 91 M C 1.702 177.922 176.300 -0.132 0.000 1.063 91 M CA 1.436 56.655 55.300 -0.135 0.000 1.114 91 M CB -0.570 32.031 32.600 0.002 0.000 1.387 91 M HN 0.043 nan 8.290 nan 0.000 0.420 92 D N 0.798 121.157 120.400 -0.068 0.000 2.097 92 D HA -0.072 4.568 4.640 0.000 0.000 0.197 92 D C 1.983 178.238 176.300 -0.075 0.000 0.984 92 D CA 1.563 55.536 54.000 -0.046 0.000 0.826 92 D CB -0.151 40.643 40.800 -0.010 0.000 0.973 92 D HN 0.305 nan 8.370 nan 0.000 0.460 93 A N 0.466 123.230 122.820 -0.093 0.000 2.076 93 A HA -0.104 4.217 4.320 0.000 0.000 0.220 93 A C 2.222 179.727 177.584 -0.131 0.000 1.160 93 A CA 1.332 53.319 52.037 -0.085 0.000 0.653 93 A CB -0.187 18.782 19.000 -0.052 0.000 0.801 93 A HN 0.109 nan 8.150 nan 0.000 0.455 94 S N -0.848 114.702 115.700 -0.250 0.000 2.556 94 S HA 0.360 4.830 4.470 0.000 0.000 0.216 94 S C 1.847 176.366 174.600 -0.135 0.000 0.970 94 S CA 0.359 58.414 58.200 -0.242 0.000 0.912 94 S CB 0.116 63.053 63.200 -0.440 0.000 0.790 94 S HN 0.736 nan 8.310 nan 0.000 0.504 95 A N 1.612 124.371 122.820 -0.101 0.000 2.024 95 A HA -0.011 4.309 4.320 0.000 0.000 0.220 95 A C 1.636 179.190 177.584 -0.049 0.000 1.164 95 A CA 1.046 53.044 52.037 -0.066 0.000 0.643 95 A CB -0.414 18.558 19.000 -0.048 0.000 0.806 95 A HN 0.434 nan 8.150 nan 0.000 0.451 96 L N -1.182 120.016 121.223 -0.042 0.000 2.077 96 L HA -0.083 4.257 4.340 0.000 0.000 0.225 96 L C 2.722 179.570 176.870 -0.037 0.000 1.117 96 L CA 1.273 56.094 54.840 -0.032 0.000 2.064 96 L CB -1.298 40.749 42.059 -0.021 0.000 1.738 96 L HN 0.554 nan 8.230 nan 0.000 0.927 97 T N -0.961 113.574 114.554 -0.033 0.000 2.563 97 T HA -0.318 4.032 4.350 0.000 0.000 0.218 97 T C 0.938 175.615 174.700 -0.038 0.000 1.379 97 T CA 1.152 63.231 62.100 -0.035 0.000 1.045 97 T CB -1.853 66.996 68.868 -0.032 0.000 0.788 97 T HN 1.261 nan 8.240 nan 0.000 0.483 98 G N 0.728 109.497 108.800 -0.052 0.000 2.690 98 G HA2 0.051 4.011 3.960 0.000 0.000 0.686 98 G HA3 0.051 4.011 3.960 0.000 0.000 0.686 98 G C -0.662 174.213 174.900 -0.041 0.000 1.277 98 G CA -0.523 44.548 45.100 -0.048 0.000 0.799 98 G HN 0.927 nan 8.290 nan 0.000 0.613 99 I N 2.824 123.382 120.570 -0.020 0.000 2.322 99 I HA 0.247 4.417 4.170 0.000 0.000 0.292 99 I C -1.564 174.583 176.117 0.050 0.000 1.060 99 I CA -1.754 59.566 61.300 0.034 0.000 1.309 99 I CB 1.321 39.389 38.000 0.114 0.000 1.415 99 I HN 0.240 nan 8.210 nan 0.000 0.492 100 P HA -0.121 nan 4.420 nan 0.000 0.264 100 P C 0.884 178.202 177.300 0.031 0.000 1.179 100 P CA -0.120 62.994 63.100 0.025 0.000 0.763 100 P CB 0.624 32.332 31.700 0.013 0.000 0.806 101 L N 5.196 126.436 121.223 0.028 0.000 2.081 101 L HA -0.120 4.220 4.340 0.000 0.000 0.212 101 L C -0.821 176.052 176.870 0.004 0.000 1.080 101 L CA 2.723 57.591 54.840 0.047 0.000 0.754 101 L CB -2.243 39.837 42.059 0.035 0.000 0.893 101 L HN 0.377 nan 8.230 nan 0.000 0.433 102 P HA -0.115 nan 4.420 nan 0.000 0.223 102 P C 1.818 179.060 177.300 -0.098 0.000 1.151 102 P CA 0.697 63.746 63.100 -0.085 0.000 0.787 102 P CB 0.110 31.762 31.700 -0.080 0.000 0.788 103 L N -0.946 120.214 121.223 -0.106 0.000 2.209 103 L HA 0.024 4.364 4.340 0.000 0.000 0.207 103 L C 2.089 178.796 176.870 -0.272 0.000 1.094 103 L CA 1.370 56.046 54.840 -0.274 0.000 0.790 103 L CB -0.793 41.131 42.059 -0.225 0.000 0.932 103 L HN -0.147 nan 8.230 nan 0.000 0.447 104 I N -0.653 119.913 120.570 -0.006 0.000 2.252 104 I HA -0.278 3.892 4.170 0.000 0.000 0.245 104 I C 2.411 178.660 176.117 0.220 0.000 1.102 104 I CA 1.284 62.688 61.300 0.175 0.000 1.385 104 I CB -0.529 37.635 38.000 0.274 0.000 1.064 104 I HN 0.293 nan 8.210 nan 0.000 0.414 105 K N 0.945 121.444 120.400 0.164 0.000 2.155 105 K HA -0.161 4.159 4.320 0.000 0.000 0.203 105 K C 2.366 179.116 176.600 0.251 0.000 1.052 105 K CA 1.527 57.937 56.287 0.205 0.000 0.948 105 K CB 0.026 32.393 32.500 -0.220 0.000 0.728 105 K HN 0.176 nan 8.250 nan 0.000 0.448 106 S N -0.199 115.550 115.700 0.081 0.000 2.345 106 S HA -0.156 4.314 4.470 0.000 0.000 0.220 106 S C 1.908 176.648 174.600 0.233 0.000 1.031 106 S CA 0.869 59.126 58.200 0.096 0.000 0.996 106 S CB -0.457 62.714 63.200 -0.048 0.000 0.882 106 S HN 0.402 nan 8.310 nan 0.000 0.445 107 Y N 1.347 121.724 120.300 0.127 0.000 2.274 107 Y HA 0.069 4.619 4.550 0.000 0.000 0.290 107 Y C 2.255 178.205 175.900 0.082 0.000 1.145 107 Y CA 0.503 58.654 58.100 0.085 0.000 1.203 107 Y CB -1.002 37.503 38.460 0.076 0.000 0.984 107 Y HN 0.364 nan 8.280 nan 0.000 0.533 108 L N -1.341 120.055 121.223 0.287 0.000 2.179 108 L HA -0.089 4.251 4.340 0.000 0.000 0.208 108 L C 2.092 179.040 176.870 0.129 0.000 1.096 108 L CA 1.318 56.265 54.840 0.178 0.000 0.779 108 L CB -0.969 41.152 42.059 0.104 0.000 0.922 108 L HN 0.079 nan 8.230 nan 0.000 0.443 109 F N 0.395 120.320 119.950 -0.042 0.000 2.113 109 F HA -0.183 4.344 4.527 0.000 0.000 0.297 109 F C 2.450 178.130 175.800 -0.200 0.000 1.103 109 F CA 1.867 59.629 58.000 -0.396 0.000 1.248 109 F CB -0.321 38.463 39.000 -0.360 0.000 0.999 109 F HN 0.203 nan 8.300 nan 0.000 0.475 110 Q N 0.072 119.884 119.800 0.020 0.000 2.084 110 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 110 Q C 2.312 178.252 176.000 -0.099 0.000 0.978 110 Q CA 1.915 57.694 55.803 -0.041 0.000 0.844 110 Q CB -0.355 28.431 28.738 0.079 0.000 0.898 110 Q HN 0.459 nan 8.270 nan 0.000 0.426 111 L N 0.141 121.322 121.223 -0.070 0.000 2.141 111 L HA -0.168 4.172 4.340 0.000 0.000 0.209 111 L C 2.224 179.007 176.870 -0.145 0.000 1.094 111 L CA 0.690 55.470 54.840 -0.100 0.000 0.763 111 L CB -0.250 41.768 42.059 -0.068 0.000 0.908 111 L HN 0.246 nan 8.230 nan 0.000 0.437 112 L N -0.852 120.265 121.223 -0.178 0.000 2.072 112 L HA -0.202 4.138 4.340 0.000 0.000 0.205 112 L C 2.680 179.406 176.870 -0.240 0.000 1.079 112 L CA 1.175 55.898 54.840 -0.194 0.000 0.752 112 L CB -0.283 41.649 42.059 -0.212 0.000 0.906 112 L HN 0.319 nan 8.230 nan 0.000 0.436 113 Q N -0.576 119.029 119.800 -0.325 0.000 2.084 113 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 113 Q C 2.229 177.998 176.000 -0.385 0.000 0.978 113 Q CA 1.475 57.107 55.803 -0.285 0.000 0.844 113 Q CB -0.381 28.212 28.738 -0.241 0.000 0.898 113 Q HN 0.610 nan 8.270 nan 0.000 0.426 114 G N 0.897 109.474 108.800 -0.372 0.000 2.421 114 G HA2 -0.255 3.706 3.960 0.000 0.000 0.216 114 G HA3 -0.255 3.706 3.960 0.000 0.000 0.216 114 G C 1.335 176.086 174.900 -0.248 0.000 1.171 114 G CA 0.612 45.464 45.100 -0.414 0.000 0.775 114 G HN 0.224 nan 8.290 nan 0.000 0.543 115 L N 1.270 122.368 121.223 -0.208 0.000 2.072 115 L HA 0.266 4.606 4.340 0.000 0.000 0.205 115 L C 3.114 179.820 176.870 -0.273 0.000 1.079 115 L CA 1.915 56.602 54.840 -0.254 0.000 0.752 115 L CB -0.803 41.130 42.059 -0.210 0.000 0.906 115 L HN 0.242 nan 8.230 nan 0.000 0.436 116 A N -0.983 121.758 122.820 -0.132 0.000 1.908 116 A HA -0.298 4.023 4.320 0.000 0.000 0.218 116 A C 2.298 179.915 177.584 0.054 0.000 1.181 116 A CA 2.039 54.069 52.037 -0.012 0.000 0.627 116 A CB -1.225 17.774 19.000 -0.002 0.000 0.818 116 A HN 0.488 nan 8.150 nan 0.000 0.445 117 F N 0.300 120.159 119.950 -0.152 0.000 2.069 117 F HA -0.281 4.246 4.527 0.000 0.000 0.298 117 F C 2.654 178.459 175.800 0.010 0.000 1.113 117 F CA 1.824 59.768 58.000 -0.092 0.000 1.214 117 F CB -0.565 38.228 39.000 -0.344 0.000 0.978 117 F HN 0.332 nan 8.300 nan 0.000 0.474 118 C N -0.144 119.243 119.300 0.146 0.000 2.388 118 C HA -0.259 4.201 4.460 0.000 0.000 0.277 118 C C 2.731 177.867 174.990 0.244 0.000 1.210 118 C CA 1.414 60.530 59.018 0.162 0.000 1.743 118 C CB -1.576 26.242 27.740 0.129 0.000 2.047 118 C HN 0.506 nan 8.230 nan 0.000 0.458 119 H N -0.075 119.138 119.070 0.238 0.000 2.456 119 H HA -0.053 4.503 4.556 0.000 0.000 0.296 119 H C 2.479 177.925 175.328 0.198 0.000 1.079 119 H CA 1.459 57.693 56.048 0.309 0.000 1.322 119 H CB -0.676 29.241 29.762 0.258 0.000 1.388 119 H HN 0.376 nan 8.280 nan 0.000 0.538 120 S N -0.183 115.643 115.700 0.209 0.000 2.481 120 S HA -0.086 4.384 4.470 0.000 0.000 0.231 120 S C 0.660 175.140 174.600 -0.201 0.000 0.996 120 S CA 0.580 58.791 58.200 0.019 0.000 0.942 120 S CB -0.046 63.147 63.200 -0.011 0.000 0.768 120 S HN 0.548 nan 8.310 nan 0.000 0.520 121 H N 0.456 119.421 119.070 -0.175 0.000 2.469 121 H HA 0.286 4.842 4.556 0.000 0.000 0.286 121 H C 0.260 175.462 175.328 -0.210 0.000 1.106 121 H CA -0.227 55.698 56.048 -0.205 0.000 1.055 121 H CB 0.111 29.733 29.762 -0.233 0.000 1.618 121 H HN 0.203 nan 8.280 nan 0.000 0.559 122 R N -1.252 119.092 120.500 -0.261 0.000 3.322 122 R HA -0.145 4.195 4.340 0.000 0.000 0.253 122 R C -1.649 174.336 176.300 -0.526 0.000 0.987 122 R CA 0.413 55.988 56.100 -0.875 0.000 0.666 122 R CB -3.292 26.430 30.300 -0.965 0.000 1.072 122 R HN 0.116 nan 8.270 nan 0.000 0.447 123 V N 1.050 121.032 119.914 0.114 0.000 2.588 123 V HA 0.529 4.649 4.120 0.000 0.000 0.304 123 V C 0.323 176.786 176.094 0.615 0.000 1.042 123 V CA -0.887 61.610 62.300 0.328 0.000 0.877 123 V CB 1.983 33.968 31.823 0.270 0.000 0.996 123 V HN 0.321 nan 8.190 nan 0.000 0.425 124 L N 3.837 125.377 121.223 0.530 0.000 2.295 124 L HA 0.509 4.849 4.340 0.000 0.000 0.285 124 L C 1.310 178.345 176.870 0.275 0.000 1.035 124 L CA -0.616 54.485 54.840 0.436 0.000 0.806 124 L CB 1.300 43.519 42.059 0.266 0.000 1.214 124 L HN 0.736 nan 8.230 nan 0.000 0.426 125 H N 4.338 123.510 119.070 0.170 0.000 2.317 125 H HA 0.034 4.590 4.556 0.000 0.000 0.304 125 H C 0.640 175.940 175.328 -0.047 0.000 1.067 125 H CA 1.315 57.331 56.048 -0.053 0.000 1.352 125 H CB 0.535 30.192 29.762 -0.174 0.000 1.398 125 H HN 0.585 nan 8.280 nan 0.000 0.510 126 R N 0.074 120.682 120.500 0.181 0.000 3.953 126 R HA -0.187 4.153 4.340 0.000 0.000 0.340 126 R C -0.654 175.709 176.300 0.104 0.000 1.195 126 R CA 1.019 57.185 56.100 0.110 0.000 0.929 126 R CB -1.629 28.702 30.300 0.052 0.000 1.402 126 R HN 0.369 nan 8.270 nan 0.000 0.540 127 D N -0.053 120.514 120.400 0.278 0.000 3.484 127 D HA 0.176 4.816 4.640 0.000 0.000 0.315 127 D C -0.554 175.794 176.300 0.079 0.000 1.516 127 D CA -0.179 53.908 54.000 0.146 0.000 0.755 127 D CB 0.264 41.097 40.800 0.056 0.000 1.306 127 D HN 0.128 nan 8.370 nan 0.000 0.615 128 L N 1.623 122.812 121.223 -0.057 0.000 2.367 128 L HA 0.431 4.771 4.340 0.000 0.000 0.275 128 L C 0.386 177.044 176.870 -0.353 0.000 1.129 128 L CA 0.147 54.803 54.840 -0.307 0.000 0.839 128 L CB 0.657 42.538 42.059 -0.298 0.000 1.133 128 L HN 0.094 nan 8.230 nan 0.000 0.453 129 K N 1.799 121.938 120.400 -0.434 0.000 2.625 129 K HA 0.376 4.696 4.320 0.000 0.000 0.284 129 K C -2.817 173.542 176.600 -0.403 0.000 0.984 129 K CA -1.354 54.515 56.287 -0.697 0.000 0.865 129 K CB 1.132 33.243 32.500 -0.649 0.000 1.468 129 K HN -0.099 nan 8.250 nan 0.000 0.407 130 P HA -0.235 nan 4.420 nan 0.000 0.216 130 P C 0.564 177.789 177.300 -0.126 0.000 1.154 130 P CA 1.528 64.542 63.100 -0.143 0.000 0.865 130 P CB 0.118 31.802 31.700 -0.026 0.000 0.789 131 Q N -1.503 118.220 119.800 -0.128 0.000 2.369 131 Q HA -0.046 4.294 4.340 0.000 0.000 0.206 131 Q C 1.039 176.958 176.000 -0.135 0.000 0.963 131 Q CA 1.015 56.752 55.803 -0.111 0.000 0.894 131 Q CB -0.918 27.760 28.738 -0.100 0.000 0.965 131 Q HN 0.316 nan 8.270 nan 0.000 0.475 132 N N -0.470 118.133 118.700 -0.161 0.000 2.230 132 N HA 0.157 4.897 4.740 0.000 0.000 0.202 132 N C -0.780 174.621 175.510 -0.181 0.000 1.119 132 N CA 0.128 53.080 53.050 -0.163 0.000 0.851 132 N CB 0.637 39.033 38.487 -0.151 0.000 0.990 132 N HN 0.198 nan 8.380 nan 0.000 0.497 133 L N 1.124 122.237 121.223 -0.183 0.000 2.305 133 L HA 0.508 4.848 4.340 0.000 0.000 0.284 133 L C -0.491 176.261 176.870 -0.198 0.000 1.013 133 L CA -0.515 54.209 54.840 -0.193 0.000 0.819 133 L CB 1.697 43.638 42.059 -0.196 0.000 1.227 133 L HN -0.249 nan 8.230 nan 0.000 0.417 134 L N 4.983 126.081 121.223 -0.207 0.000 2.334 134 L HA 0.686 5.026 4.340 0.000 0.000 0.276 134 L C -0.386 176.335 176.870 -0.249 0.000 1.014 134 L CA -0.810 53.897 54.840 -0.222 0.000 0.815 134 L CB 2.070 43.993 42.059 -0.227 0.000 1.268 134 L HN 0.553 nan 8.230 nan 0.000 0.428 135 I N -0.318 120.099 120.570 -0.255 0.000 2.785 135 I HA 0.659 4.829 4.170 0.000 0.000 0.302 135 I C -0.722 175.300 176.117 -0.157 0.000 1.069 135 I CA -0.587 60.546 61.300 -0.279 0.000 1.045 135 I CB 2.058 39.785 38.000 -0.454 0.000 1.236 135 I HN 0.595 nan 8.210 nan 0.000 0.429 136 N N 0.507 119.151 118.700 -0.094 0.000 2.619 136 N HA 0.392 5.132 4.740 0.000 0.000 0.294 136 N C 0.108 175.601 175.510 -0.029 0.000 1.279 136 N CA -0.378 52.687 53.050 0.026 0.000 0.867 136 N CB 0.712 39.238 38.487 0.065 0.000 1.329 136 N HN 0.734 nan 8.380 nan 0.000 0.557 137 T N -3.140 111.382 114.554 -0.053 0.000 3.327 137 T HA 0.260 4.610 4.350 0.000 0.000 0.241 137 T C -0.376 174.296 174.700 -0.048 0.000 0.907 137 T CA -0.205 61.831 62.100 -0.107 0.000 0.931 137 T CB -0.860 67.876 68.868 -0.220 0.000 1.112 137 T HN 0.602 nan 8.240 nan 0.000 0.589 138 E N -0.218 119.974 120.200 -0.014 0.000 2.702 138 E HA 0.283 4.633 4.350 0.000 0.000 0.225 138 E C 1.216 177.829 176.600 0.022 0.000 0.942 138 E CA -0.009 56.393 56.400 0.004 0.000 1.210 138 E CB 0.818 30.525 29.700 0.011 0.000 1.143 138 E HN 0.577 nan 8.360 nan 0.000 0.544 139 G N 1.749 110.575 108.800 0.042 0.000 2.159 139 G HA2 -0.228 3.732 3.960 0.000 0.000 0.227 139 G HA3 -0.228 3.732 3.960 0.000 0.000 0.227 139 G C 0.319 175.327 174.900 0.180 0.000 0.986 139 G CA 0.006 45.171 45.100 0.109 0.000 0.651 139 G HN 0.463 nan 8.290 nan 0.000 0.523 140 A N -0.396 122.477 122.820 0.089 0.000 2.282 140 A HA 0.892 5.212 4.320 0.000 0.000 0.319 140 A C -0.063 177.496 177.584 -0.042 0.000 1.121 140 A CA -0.149 51.921 52.037 0.055 0.000 0.836 140 A CB 1.214 20.218 19.000 0.008 0.000 1.146 140 A HN 1.394 nan 8.150 nan 0.000 0.494 141 I N 0.191 120.710 120.570 -0.085 0.000 2.647 141 I HA 0.532 4.703 4.170 0.000 0.000 0.295 141 I C -1.017 175.016 176.117 -0.139 0.000 1.078 141 I CA -0.685 60.470 61.300 -0.242 0.000 1.048 141 I CB 1.901 39.643 38.000 -0.431 0.000 1.239 141 I HN 0.722 nan 8.210 nan 0.000 0.421 142 K N 7.271 127.583 120.400 -0.147 0.000 2.375 142 K HA 0.540 4.860 4.320 0.000 0.000 0.249 142 K C -1.389 175.157 176.600 -0.089 0.000 0.942 142 K CA -0.911 55.323 56.287 -0.087 0.000 0.806 142 K CB 2.446 34.910 32.500 -0.061 0.000 1.227 142 K HN 0.501 nan 8.250 nan 0.000 0.430 143 L N 1.756 122.958 121.223 -0.034 0.000 2.397 143 L HA 0.445 4.785 4.340 0.000 0.000 0.271 143 L C 0.234 177.169 176.870 0.109 0.000 1.148 143 L CA -0.144 54.678 54.840 -0.030 0.000 0.825 143 L CB 0.857 42.929 42.059 0.021 0.000 1.117 143 L HN 0.832 nan 8.230 nan 0.000 0.456 144 A N 1.501 124.342 122.820 0.035 0.000 2.504 144 A HA 0.518 4.838 4.320 0.000 0.000 0.285 144 A C -0.672 176.954 177.584 0.071 0.000 1.261 144 A CA -0.462 51.611 52.037 0.059 0.000 0.741 144 A CB 1.106 20.033 19.000 -0.121 0.000 1.327 144 A HN 0.704 nan 8.150 nan 0.000 0.441 145 D N -1.329 119.078 120.400 0.012 0.000 3.205 145 D HA -0.152 4.488 4.640 0.000 0.000 0.227 145 D C -0.526 175.763 176.300 -0.018 0.000 1.171 145 D CA 0.665 54.665 54.000 -0.000 0.000 0.929 145 D CB -0.947 39.816 40.800 -0.060 0.000 0.900 145 D HN 0.436 nan 8.370 nan 0.000 0.404 146 F N 0.000 119.948 119.950 -0.004 0.000 2.731 146 F HA 0.259 4.786 4.527 0.000 0.000 0.304 146 F C 2.367 178.148 175.800 -0.032 0.000 1.133 146 F CA 0.416 58.362 58.000 -0.089 0.000 1.380 146 F CB 0.251 39.259 39.000 0.012 0.000 1.079 146 F HN 0.364 nan 8.300 nan 0.000 0.550 147 G N -0.194 108.692 108.800 0.143 0.000 2.532 147 G HA2 -0.250 3.710 3.960 0.000 0.000 0.222 147 G HA3 -0.250 3.710 3.960 0.000 0.000 0.222 147 G C 1.390 176.337 174.900 0.077 0.000 1.102 147 G CA 0.856 46.098 45.100 0.237 0.000 0.742 147 G HN 0.351 nan 8.290 nan 0.000 0.577 148 L N 0.119 121.315 121.223 -0.046 0.000 2.906 148 L HA 0.566 4.907 4.340 0.000 0.000 0.255 148 L C 1.451 178.272 176.870 -0.082 0.000 1.166 148 L CA -0.052 54.752 54.840 -0.060 0.000 0.977 148 L CB 0.476 42.489 42.059 -0.077 0.000 1.313 148 L HN 0.204 nan 8.230 nan 0.000 0.549 149 A N 0.646 123.408 122.820 -0.096 0.000 2.332 149 A HA 0.702 5.022 4.320 0.000 0.000 0.258 149 A C 0.135 177.736 177.584 0.028 0.000 1.087 149 A CA -0.222 51.785 52.037 -0.049 0.000 0.802 149 A CB 0.357 19.396 19.000 0.064 0.000 1.042 149 A HN 0.393 nan 8.150 nan 0.000 0.489 150 R N -0.209 120.322 120.500 0.052 0.000 2.668 150 R HA 0.684 5.024 4.340 0.000 0.000 0.272 150 R C -0.622 175.696 176.300 0.031 0.000 1.019 150 R CA -0.034 56.069 56.100 0.005 0.000 0.894 150 R CB 1.214 31.460 30.300 -0.089 0.000 1.228 150 R HN 1.064 nan 8.270 nan 0.000 0.460 151 A N 2.900 125.714 122.820 -0.009 0.000 2.477 151 A HA 0.475 4.795 4.320 0.000 0.000 0.246 151 A C -0.382 177.181 177.584 -0.035 0.000 1.078 151 A CA -0.337 51.683 52.037 -0.027 0.000 0.770 151 A CB -0.325 18.651 19.000 -0.041 0.000 1.011 151 A HN 0.631 nan 8.150 nan 0.000 0.494 152 F N 0.783 120.686 119.950 -0.079 0.000 2.594 152 F HA 0.881 5.408 4.527 0.000 0.000 0.335 152 F C 0.422 176.267 175.800 0.074 0.000 1.058 152 F CA -0.661 57.312 58.000 -0.044 0.000 0.981 152 F CB 1.107 40.106 39.000 -0.002 0.000 1.289 152 F HN 0.683 nan 8.300 nan 0.000 0.490 153 G N -0.014 109.057 108.800 0.452 0.000 2.568 153 G HA2 0.588 4.548 3.960 0.000 0.000 0.313 153 G HA3 0.588 4.548 3.960 0.000 0.000 0.313 153 G C -2.052 173.013 174.900 0.275 0.000 1.227 153 G CA -1.076 44.163 45.100 0.232 0.000 0.979 153 G HN 0.664 nan 8.290 nan 0.000 0.486 154 V N 2.795 122.784 119.914 0.125 0.000 2.357 154 V HA 0.422 4.542 4.120 0.000 0.000 0.284 154 V C -1.286 174.824 176.094 0.027 0.000 1.018 154 V CA -0.953 61.405 62.300 0.097 0.000 0.841 154 V CB 1.298 33.162 31.823 0.068 0.000 0.991 154 V HN 0.810 nan 8.190 nan 0.000 0.437 155 P HA 0.412 nan 4.420 nan 0.000 0.276 155 P C -0.293 176.959 177.300 -0.080 0.000 1.261 155 P CA -0.240 62.818 63.100 -0.070 0.000 0.800 155 P CB 1.274 32.878 31.700 -0.159 0.000 1.066 156 V N -0.858 118.964 119.914 -0.154 0.000 3.185 156 V HA 0.410 4.530 4.120 0.000 0.000 0.305 156 V C 0.679 176.541 176.094 -0.387 0.000 1.090 156 V CA -0.486 61.710 62.300 -0.174 0.000 1.107 156 V CB 0.181 31.887 31.823 -0.195 0.000 1.061 156 V HN 0.870 nan 8.190 nan 0.000 0.480 157 R N 1.043 121.263 120.500 -0.466 0.000 2.981 157 R HA 0.602 4.942 4.340 0.000 0.000 0.228 157 R C -0.291 175.701 176.300 -0.514 0.000 1.421 157 R CA -0.707 55.227 56.100 -0.276 0.000 1.073 157 R CB 0.323 30.528 30.300 -0.160 0.000 1.568 157 R HN 0.593 nan 8.270 nan 0.000 0.514 158 T N 1.215 115.634 114.554 -0.225 0.000 2.834 158 T HA 0.224 4.574 4.350 0.000 0.000 0.298 158 T C -1.006 173.525 174.700 -0.281 0.000 0.966 158 T CA 0.383 62.340 62.100 -0.239 0.000 1.141 158 T CB -0.076 68.712 68.868 -0.132 0.000 0.905 158 T HN 0.231 nan 8.240 nan 0.000 0.535 162 E N 2.631 122.784 120.200 -0.078 0.000 1.858 162 E HA 0.436 4.786 4.350 0.000 0.000 0.267 162 E C -0.931 175.605 176.600 -0.107 0.000 1.215 162 E CA 0.098 56.402 56.400 -0.160 0.000 0.952 162 E CB 1.568 31.244 29.700 -0.040 0.000 1.058 162 E HN 0.147 nan 8.360 nan 0.000 0.407 163 V N 2.654 122.467 119.914 -0.168 0.000 3.048 163 V HA 0.389 4.509 4.120 0.000 0.000 0.303 163 V C -1.139 174.888 176.094 -0.112 0.000 1.214 163 V CA -0.877 61.357 62.300 -0.110 0.000 0.984 163 V CB 2.261 34.021 31.823 -0.105 0.000 1.054 163 V HN 0.391 nan 8.190 nan 0.000 0.430 164 V N 2.740 122.628 119.914 -0.042 0.000 3.447 164 V HA -0.147 3.973 4.120 0.000 0.000 0.494 164 V C 0.120 176.236 176.094 0.036 0.000 0.682 164 V CA 0.505 62.814 62.300 0.016 0.000 2.042 164 V CB -1.014 30.826 31.823 0.029 0.000 2.480 164 V HN 1.065 nan 8.190 nan 0.000 0.505 165 T N 5.577 120.183 114.554 0.086 0.000 2.916 165 T HA 0.294 4.644 4.350 0.000 0.000 0.303 165 T C 1.040 175.832 174.700 0.153 0.000 1.025 165 T CA 0.405 62.558 62.100 0.088 0.000 1.142 165 T CB 1.041 69.965 68.868 0.093 0.000 0.947 165 T HN 0.853 nan 8.240 nan 0.000 0.544 166 L N 3.605 124.870 121.223 0.069 0.000 2.010 166 L HA -0.144 4.196 4.340 0.000 0.000 0.219 166 L C 1.862 178.891 176.870 0.266 0.000 1.077 166 L CA 2.074 56.988 54.840 0.124 0.000 0.773 166 L CB -0.695 41.419 42.059 0.091 0.000 0.892 166 L HN 0.759 nan 8.230 nan 0.000 0.436 167 W N -0.884 120.384 121.300 -0.053 0.000 2.350 167 W HA -0.196 4.465 4.660 0.000 0.000 0.289 167 W C 2.023 178.362 176.519 -0.300 0.000 1.215 167 W CA 1.035 58.216 57.345 -0.274 0.000 1.236 167 W CB -1.184 27.919 29.460 -0.595 0.000 1.130 167 W HN 0.305 nan 8.180 nan 0.000 0.541 168 Y N -0.795 119.735 120.300 0.384 0.000 2.607 168 Y HA 0.254 4.804 4.550 0.000 0.000 0.266 168 Y C 1.144 177.293 175.900 0.414 0.000 1.178 168 Y CA -0.588 57.721 58.100 0.348 0.000 1.226 168 Y CB -0.463 38.127 38.460 0.216 0.000 1.144 168 Y HN -0.301 nan 8.280 nan 0.000 0.528 169 R N 1.740 122.483 120.500 0.404 0.000 2.308 169 R HA 0.627 4.967 4.340 0.000 0.000 0.305 169 R C 0.051 176.372 176.300 0.034 0.000 1.053 169 R CA -0.330 55.892 56.100 0.204 0.000 0.957 169 R CB 0.555 30.898 30.300 0.071 0.000 1.022 169 R HN 0.205 nan 8.270 nan 0.000 0.461 170 A N 5.958 128.613 122.820 -0.276 0.000 2.386 170 A HA 0.266 4.587 4.320 0.000 0.000 0.248 170 A C -1.788 175.442 177.584 -0.591 0.000 1.082 170 A CA -1.425 50.024 52.037 -0.981 0.000 0.789 170 A CB 0.192 18.816 19.000 -0.627 0.000 1.025 170 A HN 0.738 nan 8.150 nan 0.000 0.490 171 P HA -0.199 nan 4.420 nan 0.000 0.215 171 P C 1.371 178.751 177.300 0.133 0.000 1.157 171 P CA 1.622 64.654 63.100 -0.114 0.000 0.868 171 P CB 0.016 31.801 31.700 0.143 0.000 0.788 172 E N 0.365 120.651 120.200 0.143 0.000 2.171 172 E HA -0.185 4.166 4.350 0.000 0.000 0.197 172 E C 1.893 178.611 176.600 0.196 0.000 0.997 172 E CA 1.364 57.953 56.400 0.316 0.000 0.810 172 E CB -1.271 28.620 29.700 0.318 0.000 0.738 172 E HN 0.303 nan 8.360 nan 0.000 0.467 173 I N 0.736 121.341 120.570 0.058 0.000 2.277 173 I HA -0.194 3.976 4.170 0.000 0.000 0.243 173 I C 2.752 178.954 176.117 0.141 0.000 1.094 173 I CA 0.610 61.939 61.300 0.048 0.000 1.393 173 I CB -0.324 37.578 38.000 -0.163 0.000 1.078 173 I HN -0.001 nan 8.210 nan 0.000 0.417 174 L N 0.455 121.716 121.223 0.064 0.000 2.081 174 L HA -0.231 4.109 4.340 0.000 0.000 0.212 174 L C 2.405 179.367 176.870 0.154 0.000 1.080 174 L CA 1.464 56.354 54.840 0.083 0.000 0.754 174 L CB -0.438 41.621 42.059 -0.001 0.000 0.893 174 L HN 0.268 nan 8.230 nan 0.000 0.433 175 L N -0.739 120.594 121.223 0.184 0.000 2.478 175 L HA 0.054 4.394 4.340 0.000 0.000 0.223 175 L C 1.472 178.420 176.870 0.129 0.000 1.140 175 L CA 0.756 55.709 54.840 0.188 0.000 0.842 175 L CB -0.301 41.872 42.059 0.191 0.000 0.953 175 L HN 0.467 nan 8.230 nan 0.000 0.452 176 G N -0.944 107.946 108.800 0.149 0.000 2.132 176 G HA2 -0.318 3.642 3.960 0.000 0.000 0.234 176 G HA3 -0.318 3.642 3.960 0.000 0.000 0.234 176 G C 0.428 175.352 174.900 0.039 0.000 0.989 176 G CA -0.020 45.105 45.100 0.043 0.000 0.676 176 G HN 0.322 nan 8.290 nan 0.000 0.522 177 C N 0.829 120.200 119.300 0.117 0.000 2.465 177 C HA 0.314 4.774 4.460 0.000 0.000 0.402 177 C C 2.498 177.525 174.990 0.062 0.000 1.448 177 C CA 1.283 60.363 59.018 0.104 0.000 1.589 177 C CB 0.137 28.005 27.740 0.213 0.000 2.535 177 C HN 0.822 nan 8.230 nan 0.000 0.600 178 K N 3.293 123.629 120.400 -0.107 0.000 2.209 178 K HA -0.079 4.241 4.320 0.000 0.000 0.204 178 K C -0.454 175.920 176.600 -0.376 0.000 1.048 178 K CA 1.525 57.621 56.287 -0.318 0.000 0.940 178 K CB -0.073 32.103 32.500 -0.541 0.000 0.729 178 K HN 0.742 nan 8.250 nan 0.000 0.451 179 Y N 0.500 120.801 120.300 0.002 0.000 2.346 179 Y HA 0.290 4.840 4.550 0.000 0.000 0.332 179 Y C -0.908 175.013 175.900 0.035 0.000 0.985 179 Y CA -1.791 56.255 58.100 -0.090 0.000 1.112 179 Y CB 1.215 39.628 38.460 -0.079 0.000 1.170 179 Y HN 0.065 nan 8.280 nan 0.000 0.447 180 Y N -0.295 120.118 120.300 0.189 0.000 2.602 180 Y HA 0.914 5.464 4.550 0.000 0.000 0.342 180 Y C -0.207 175.739 175.900 0.076 0.000 1.029 180 Y CA -1.248 56.927 58.100 0.126 0.000 1.080 180 Y CB 1.976 40.507 38.460 0.119 0.000 1.284 180 Y HN 0.491 nan 8.280 nan 0.000 0.485 181 S N -0.968 114.830 115.700 0.163 0.000 3.211 181 S HA 0.224 4.694 4.470 0.000 0.000 0.320 181 S C 0.868 175.379 174.600 -0.149 0.000 1.225 181 S CA -0.025 58.107 58.200 -0.113 0.000 1.044 181 S CB 0.363 63.397 63.200 -0.276 0.000 1.410 181 S HN 1.167 nan 8.310 nan 0.000 0.640 182 T N 1.162 115.453 114.554 -0.439 0.000 2.760 182 T HA -0.139 4.211 4.350 0.000 0.000 0.269 182 T C 1.938 176.531 174.700 -0.179 0.000 1.047 182 T CA 2.147 63.894 62.100 -0.588 0.000 1.139 182 T CB -1.350 67.033 68.868 -0.808 0.000 0.855 182 T HN 1.033 nan 8.240 nan 0.000 0.471 183 A N 1.922 124.704 122.820 -0.063 0.000 1.958 183 A HA -0.070 4.250 4.320 0.000 0.000 0.221 183 A C 2.786 180.445 177.584 0.125 0.000 1.178 183 A CA 2.399 54.467 52.037 0.053 0.000 0.642 183 A CB -1.346 17.681 19.000 0.044 0.000 0.816 183 A HN 1.043 nan 8.150 nan 0.000 0.453 184 V N -2.072 117.912 119.914 0.115 0.000 2.594 184 V HA -0.204 3.916 4.120 0.000 0.000 0.253 184 V C 1.679 177.898 176.094 0.208 0.000 1.069 184 V CA 2.582 64.958 62.300 0.127 0.000 1.082 184 V CB -0.715 31.130 31.823 0.036 0.000 0.680 184 V HN 0.423 nan 8.190 nan 0.000 0.469 185 D N 0.478 121.008 120.400 0.217 0.000 2.137 185 D HA -0.006 4.634 4.640 0.000 0.000 0.202 185 D C 2.293 178.733 176.300 0.235 0.000 0.970 185 D CA 1.424 55.572 54.000 0.247 0.000 0.837 185 D CB -0.091 40.923 40.800 0.357 0.000 0.981 185 D HN 0.414 nan 8.370 nan 0.000 0.475 186 I N 0.745 121.464 120.570 0.249 0.000 2.118 186 I HA -0.277 3.894 4.170 0.000 0.000 0.241 186 I C 2.471 178.737 176.117 0.247 0.000 1.070 186 I CA 1.039 62.467 61.300 0.214 0.000 1.327 186 I CB -1.094 37.023 38.000 0.195 0.000 1.034 186 I HN 0.315 nan 8.210 nan 0.000 0.405 187 W N 2.156 123.516 121.300 0.099 0.000 2.301 187 W HA -0.326 4.335 4.660 0.000 0.000 0.325 187 W C 2.722 179.332 176.519 0.152 0.000 1.250 187 W CA 2.396 59.807 57.345 0.111 0.000 1.261 187 W CB -0.333 29.183 29.460 0.093 0.000 1.157 187 W HN 0.136 nan 8.180 nan 0.000 0.473 188 S N 1.308 117.234 115.700 0.376 0.000 2.365 188 S HA -0.274 4.196 4.470 0.000 0.000 0.221 188 S C 1.931 176.611 174.600 0.133 0.000 1.037 188 S CA 1.775 60.140 58.200 0.274 0.000 1.060 188 S CB -1.176 62.147 63.200 0.204 0.000 0.974 188 S HN 0.338 nan 8.310 nan 0.000 0.427 189 L N 0.965 122.240 121.223 0.086 0.000 2.081 189 L HA -0.163 4.178 4.340 0.000 0.000 0.212 189 L C 2.544 179.461 176.870 0.078 0.000 1.080 189 L CA 1.423 56.293 54.840 0.051 0.000 0.754 189 L CB -1.041 41.037 42.059 0.030 0.000 0.893 189 L HN 0.499 nan 8.230 nan 0.000 0.433 190 G N -1.232 107.597 108.800 0.049 0.000 2.422 190 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 190 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 190 G C 1.561 176.420 174.900 -0.069 0.000 1.146 190 G CA 0.914 46.021 45.100 0.011 0.000 0.769 190 G HN 0.468 nan 8.290 nan 0.000 0.547 191 C N 0.369 119.603 119.300 -0.110 0.000 2.440 191 C HA 0.107 4.567 4.460 0.000 0.000 0.278 191 C C 2.831 177.857 174.990 0.060 0.000 1.295 191 C CA 0.388 59.350 59.018 -0.094 0.000 1.738 191 C CB -0.897 26.875 27.740 0.052 0.000 1.987 191 C HN 0.487 nan 8.230 nan 0.000 0.492 192 I N -0.115 120.543 120.570 0.147 0.000 2.353 192 I HA -0.145 4.026 4.170 0.000 0.000 0.248 192 I C 2.466 178.692 176.117 0.181 0.000 1.119 192 I CA 1.141 62.534 61.300 0.156 0.000 1.417 192 I CB -0.661 37.383 38.000 0.073 0.000 1.078 192 I HN 0.183 nan 8.210 nan 0.000 0.421 193 F N 2.633 122.579 119.950 -0.008 0.000 2.043 193 F HA -0.320 4.207 4.527 0.000 0.000 0.297 193 F C 2.546 178.308 175.800 -0.064 0.000 1.118 193 F CA 1.551 59.541 58.000 -0.018 0.000 1.202 193 F CB -0.918 38.047 39.000 -0.058 0.000 0.965 193 F HN 0.060 nan 8.300 nan 0.000 0.482 194 A N -0.369 122.352 122.820 -0.164 0.000 1.933 194 A HA -0.243 4.077 4.320 0.000 0.000 0.218 194 A C 2.259 179.709 177.584 -0.223 0.000 1.175 194 A CA 1.709 53.532 52.037 -0.358 0.000 0.628 194 A CB -1.026 17.705 19.000 -0.447 0.000 0.814 194 A HN 0.599 nan 8.150 nan 0.000 0.444 195 E N -0.675 119.458 120.200 -0.112 0.000 2.110 195 E HA -0.163 4.188 4.350 0.000 0.000 0.193 195 E C 1.934 178.535 176.600 0.001 0.000 0.988 195 E CA 1.230 57.599 56.400 -0.053 0.000 0.804 195 E CB -0.187 29.536 29.700 0.038 0.000 0.745 195 E HN 0.652 nan 8.360 nan 0.000 0.458 196 M N -0.104 119.537 119.600 0.070 0.000 2.394 196 M HA -0.088 4.393 4.480 0.000 0.000 0.264 196 M C 1.838 178.176 176.300 0.063 0.000 1.073 196 M CA 0.538 55.904 55.300 0.110 0.000 1.111 196 M CB 0.474 33.207 32.600 0.221 0.000 1.401 196 M HN 0.085 nan 8.290 nan 0.000 0.448 197 V N -0.844 119.070 119.914 -0.001 0.000 2.500 197 V HA -0.108 4.012 4.120 0.000 0.000 0.243 197 V C 2.314 178.359 176.094 -0.080 0.000 1.039 197 V CA 1.994 64.267 62.300 -0.045 0.000 1.053 197 V CB -0.569 31.162 31.823 -0.153 0.000 0.695 197 V HN 0.553 nan 8.190 nan 0.000 0.463 198 T N -3.198 111.285 114.554 -0.118 0.000 3.060 198 T HA 0.141 4.491 4.350 0.000 0.000 0.249 198 T C 0.984 175.624 174.700 -0.099 0.000 1.079 198 T CA -0.018 62.007 62.100 -0.126 0.000 1.013 198 T CB -0.015 68.744 68.868 -0.181 0.000 0.975 198 T HN 0.399 nan 8.240 nan 0.000 0.518 199 R N 0.842 121.298 120.500 -0.073 0.000 3.774 199 R HA -0.138 4.203 4.340 0.000 0.000 0.320 199 R C -0.419 175.846 176.300 -0.058 0.000 1.175 199 R CA 0.927 56.995 56.100 -0.052 0.000 0.849 199 R CB -1.898 28.370 30.300 -0.052 0.000 1.365 199 R HN 0.845 nan 8.270 nan 0.000 0.502 200 R N -2.341 118.109 120.500 -0.083 0.000 2.739 200 R HA 0.617 4.957 4.340 0.000 0.000 0.266 200 R C -1.082 175.120 176.300 -0.163 0.000 1.044 200 R CA -0.405 55.635 56.100 -0.100 0.000 0.885 200 R CB 0.830 31.053 30.300 -0.128 0.000 1.260 200 R HN 0.070 nan 8.270 nan 0.000 0.477 201 A N 1.968 124.679 122.820 -0.181 0.000 2.565 201 A HA 0.113 4.433 4.320 0.000 0.000 0.237 201 A C 0.897 178.198 177.584 -0.472 0.000 1.053 201 A CA -0.312 51.548 52.037 -0.295 0.000 0.755 201 A CB 0.190 18.912 19.000 -0.463 0.000 0.980 201 A HN 0.729 nan 8.150 nan 0.000 0.506 202 L N 2.176 123.063 121.223 -0.560 0.000 2.056 202 L HA 0.131 4.471 4.340 0.000 0.000 0.207 202 L C 0.118 176.339 176.870 -1.082 0.000 1.078 202 L CA 1.882 56.186 54.840 -0.893 0.000 0.749 202 L CB -0.295 41.091 42.059 -1.121 0.000 0.901 202 L HN 0.610 nan 8.230 nan 0.000 0.433 203 F N 0.588 120.284 119.950 -0.423 0.000 2.769 203 F HA 0.399 4.926 4.527 0.000 0.000 0.358 203 F C -2.233 173.152 175.800 -0.692 0.000 1.285 203 F CA -2.496 55.255 58.000 -0.414 0.000 1.199 203 F CB 0.311 39.180 39.000 -0.218 0.000 1.558 203 F HN -0.038 nan 8.300 nan 0.000 0.583 204 P HA 0.180 nan 4.420 nan 0.000 0.231 204 P C 0.657 177.504 177.300 -0.755 0.000 1.811 204 P CA 0.244 62.254 63.100 -1.817 0.000 1.051 204 P CB 0.460 31.206 31.700 -1.589 0.000 1.951 205 G N 1.985 110.589 108.800 -0.327 0.000 2.569 205 G HA2 0.220 4.180 3.960 0.000 0.000 0.249 205 G HA3 0.220 4.180 3.960 0.000 0.000 0.249 205 G C 0.184 175.195 174.900 0.184 0.000 1.216 205 G CA -0.470 44.615 45.100 -0.026 0.000 0.845 205 G HN 0.326 nan 8.290 nan 0.000 0.568 206 D N -2.478 117.979 120.400 0.094 0.000 2.479 206 D HA 0.250 4.890 4.640 0.000 0.000 0.218 206 D C 0.539 176.872 176.300 0.055 0.000 1.177 206 D CA 0.189 54.261 54.000 0.120 0.000 0.830 206 D CB 0.469 41.330 40.800 0.100 0.000 1.014 206 D HN 0.508 nan 8.370 nan 0.000 0.503 207 S N -1.844 113.867 115.700 0.019 0.000 2.587 207 S HA 0.277 4.747 4.470 0.000 0.000 0.269 207 S C 0.380 174.949 174.600 -0.052 0.000 1.154 207 S CA -0.911 57.280 58.200 -0.015 0.000 0.824 207 S CB 1.494 64.673 63.200 -0.036 0.000 1.118 207 S HN -0.136 nan 8.310 nan 0.000 0.462 208 E N -0.085 120.080 120.200 -0.057 0.000 2.070 208 E HA -0.164 4.186 4.350 0.000 0.000 0.197 208 E C 1.656 178.139 176.600 -0.195 0.000 1.004 208 E CA 1.675 58.023 56.400 -0.086 0.000 0.805 208 E CB -0.252 29.420 29.700 -0.046 0.000 0.744 208 E HN 0.575 nan 8.360 nan 0.000 0.451 209 I N 1.463 121.886 120.570 -0.244 0.000 2.286 209 I HA -0.242 3.928 4.170 0.000 0.000 0.248 209 I C 1.891 177.578 176.117 -0.716 0.000 1.115 209 I CA 1.596 62.599 61.300 -0.495 0.000 1.392 209 I CB -0.155 37.574 38.000 -0.451 0.000 1.065 209 I HN 0.025 nan 8.210 nan 0.000 0.418 210 D N -0.543 119.616 120.400 -0.401 0.000 2.117 210 D HA -0.268 4.372 4.640 0.000 0.000 0.198 210 D C 2.145 178.309 176.300 -0.227 0.000 0.982 210 D CA 1.311 55.157 54.000 -0.257 0.000 0.828 210 D CB -0.149 40.584 40.800 -0.112 0.000 0.967 210 D HN 0.397 nan 8.370 nan 0.000 0.464 211 Q N 0.042 119.724 119.800 -0.196 0.000 2.061 211 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 211 Q C 2.260 178.090 176.000 -0.284 0.000 0.984 211 Q CA 1.409 57.119 55.803 -0.155 0.000 0.846 211 Q CB -0.539 28.163 28.738 -0.060 0.000 0.902 211 Q HN 0.421 nan 8.270 nan 0.000 0.421 212 L N -0.689 120.283 121.223 -0.418 0.000 2.017 212 L HA -0.167 4.173 4.340 0.000 0.000 0.208 212 L C 2.148 178.509 176.870 -0.849 0.000 1.073 212 L CA 1.047 55.475 54.840 -0.687 0.000 0.745 212 L CB -0.469 41.100 42.059 -0.817 0.000 0.894 212 L HN 0.279 nan 8.230 nan 0.000 0.432 213 F N 0.266 119.789 119.950 -0.711 0.000 2.171 213 F HA -0.163 4.364 4.527 0.000 0.000 0.300 213 F C 2.721 178.195 175.800 -0.543 0.000 1.090 213 F CA 0.992 58.657 58.000 -0.559 0.000 1.293 213 F CB -1.002 37.859 39.000 -0.232 0.000 1.013 213 F HN 0.056 nan 8.300 nan 0.000 0.486 214 R N 0.240 120.615 120.500 -0.208 0.000 2.105 214 R HA -0.161 4.179 4.340 0.000 0.000 0.239 214 R C 2.278 178.483 176.300 -0.158 0.000 1.135 214 R CA 1.540 57.547 56.100 -0.155 0.000 0.967 214 R CB -0.847 29.418 30.300 -0.059 0.000 0.861 214 R HN 0.317 nan 8.270 nan 0.000 0.442 215 I N 0.283 120.601 120.570 -0.420 0.000 2.163 215 I HA -0.260 3.910 4.170 0.000 0.000 0.240 215 I C 2.036 178.182 176.117 0.048 0.000 1.081 215 I CA 1.228 62.170 61.300 -0.597 0.000 1.353 215 I CB -0.361 37.377 38.000 -0.437 0.000 1.054 215 I HN -0.021 nan 8.210 nan 0.000 0.407 216 F N 1.301 121.260 119.950 0.015 0.000 2.161 216 F HA -0.143 4.384 4.527 0.000 0.000 0.300 216 F C 2.559 178.348 175.800 -0.019 0.000 1.089 216 F CA 1.130 59.218 58.000 0.146 0.000 1.282 216 F CB -1.243 37.911 39.000 0.257 0.000 1.010 216 F HN 0.033 nan 8.300 nan 0.000 0.485 217 R N -0.788 119.586 120.500 -0.210 0.000 2.280 217 R HA -0.030 4.310 4.340 0.000 0.000 0.207 217 R C 1.736 177.968 176.300 -0.113 0.000 1.043 217 R CA 1.283 57.103 56.100 -0.466 0.000 1.006 217 R CB -0.431 29.418 30.300 -0.752 0.000 0.885 217 R HN 0.246 nan 8.270 nan 0.000 0.467 218 T N 0.414 114.995 114.554 0.045 0.000 3.044 218 T HA 0.139 4.489 4.350 0.000 0.000 0.237 218 T C 1.558 176.365 174.700 0.178 0.000 1.001 218 T CA 0.440 62.607 62.100 0.111 0.000 1.160 218 T CB 0.225 69.251 68.868 0.263 0.000 0.889 218 T HN 0.064 nan 8.240 nan 0.000 0.442 219 L N 0.761 122.134 121.223 0.250 0.000 2.592 219 L HA 0.402 4.742 4.340 0.000 0.000 0.227 219 L C 1.011 178.107 176.870 0.377 0.000 1.127 219 L CA -0.225 54.791 54.840 0.292 0.000 0.884 219 L CB -0.300 41.858 42.059 0.164 0.000 1.065 219 L HN 0.434 nan 8.230 nan 0.000 0.457 220 G N 0.314 109.329 108.800 0.359 0.000 3.039 220 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 220 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 220 G C -0.232 174.827 174.900 0.265 0.000 1.066 220 G CA -0.844 44.442 45.100 0.310 0.000 0.774 220 G HN -0.058 nan 8.290 nan 0.000 0.591 221 T N 5.361 119.995 114.554 0.133 0.000 2.867 221 T HA 0.433 4.783 4.350 0.000 0.000 0.297 221 T C -1.192 173.329 174.700 -0.298 0.000 0.989 221 T CA 0.395 62.319 62.100 -0.294 0.000 1.159 221 T CB 1.035 69.794 68.868 -0.183 0.000 0.928 221 T HN 0.642 nan 8.240 nan 0.000 0.538 222 P HA 0.353 nan 4.420 nan 0.000 0.277 222 P C -0.983 176.206 177.300 -0.186 0.000 1.240 222 P CA -0.496 62.362 63.100 -0.404 0.000 0.798 222 P CB 0.939 32.216 31.700 -0.706 0.000 0.979 223 D N -0.980 119.360 120.400 -0.101 0.000 2.636 223 D HA 0.157 4.797 4.640 0.000 0.000 0.275 223 D C 0.733 176.994 176.300 -0.064 0.000 1.130 223 D CA -0.681 53.268 54.000 -0.087 0.000 1.031 223 D CB 0.294 41.067 40.800 -0.044 0.000 1.451 223 D HN 0.136 nan 8.370 nan 0.000 0.505 224 E N -0.503 119.642 120.200 -0.093 0.000 2.396 224 E HA -0.056 4.294 4.350 0.000 0.000 0.200 224 E C 1.632 178.241 176.600 0.014 0.000 1.023 224 E CA 0.598 56.961 56.400 -0.062 0.000 0.857 224 E CB -0.005 29.639 29.700 -0.093 0.000 0.775 224 E HN 0.370 nan 8.360 nan 0.000 0.525 225 V N 0.313 120.243 119.914 0.027 0.000 2.685 225 V HA -0.088 4.032 4.120 0.000 0.000 0.244 225 V C 2.281 178.431 176.094 0.093 0.000 1.054 225 V CA 1.032 63.363 62.300 0.052 0.000 1.076 225 V CB 0.074 31.919 31.823 0.037 0.000 0.725 225 V HN 0.151 nan 8.190 nan 0.000 0.467 226 V N -1.505 118.472 119.914 0.104 0.000 2.649 226 V HA 0.024 4.144 4.120 0.000 0.000 0.248 226 V C 0.508 176.759 176.094 0.262 0.000 1.054 226 V CA 1.047 63.438 62.300 0.152 0.000 1.073 226 V CB 0.483 32.389 31.823 0.139 0.000 0.699 226 V HN 0.685 nan 8.190 nan 0.000 0.463 227 W N 2.276 123.566 121.300 -0.016 0.000 2.258 227 W HA 0.537 5.197 4.660 0.000 0.000 0.287 227 W C -3.184 173.314 176.519 -0.036 0.000 1.024 227 W CA -3.334 54.008 57.345 -0.004 0.000 1.377 227 W CB 0.327 29.767 29.460 -0.033 0.000 1.351 227 W HN 0.118 nan 8.180 nan 0.000 0.334 228 P HA 0.136 nan 4.420 nan 0.000 0.259 228 P C 0.934 178.249 177.300 0.025 0.000 1.163 228 P CA 3.085 66.242 63.100 0.096 0.000 0.760 228 P CB 0.541 32.314 31.700 0.122 0.000 0.762 229 G N 1.660 110.384 108.800 -0.128 0.000 2.199 229 G HA2 -0.335 3.625 3.960 0.000 0.000 0.254 229 G HA3 -0.335 3.625 3.960 0.000 0.000 0.254 229 G C 0.986 175.601 174.900 -0.475 0.000 0.982 229 G CA 0.291 45.261 45.100 -0.217 0.000 0.632 229 G HN 0.373 nan 8.290 nan 0.000 0.529 230 V N 1.124 120.573 119.914 -0.775 0.000 2.231 230 V HA -0.217 3.903 4.120 0.000 0.000 0.248 230 V C 3.079 178.620 176.094 -0.922 0.000 1.054 230 V CA 3.375 65.005 62.300 -1.116 0.000 1.015 230 V CB -1.790 29.396 31.823 -1.062 0.000 0.638 230 V HN 1.104 nan 8.190 nan 0.000 0.444 231 T N -2.991 110.931 114.554 -1.053 0.000 3.155 231 T HA -0.036 4.315 4.350 0.000 0.000 0.264 231 T C 1.506 175.817 174.700 -0.648 0.000 1.160 231 T CA 1.316 62.522 62.100 -1.490 0.000 1.075 231 T CB -0.195 67.982 68.868 -1.151 0.000 0.921 231 T HN 0.384 nan 8.240 nan 0.000 0.533 232 S N 0.130 115.561 115.700 -0.449 0.000 2.540 232 S HA 0.443 4.913 4.470 0.000 0.000 0.218 232 S C 0.453 174.939 174.600 -0.189 0.000 0.977 232 S CA -0.493 57.560 58.200 -0.246 0.000 0.918 232 S CB -0.239 62.844 63.200 -0.195 0.000 0.806 232 S HN 0.445 nan 8.310 nan 0.000 0.496 233 M N 1.841 121.305 119.600 -0.226 0.000 2.226 233 M HA 0.195 4.675 4.480 0.000 0.000 0.324 233 M C -1.667 174.607 176.300 -0.044 0.000 1.112 233 M CA -1.668 53.558 55.300 -0.125 0.000 1.176 233 M CB 0.265 32.785 32.600 -0.133 0.000 1.430 233 M HN -0.130 nan 8.290 nan 0.000 0.462 234 P HA -0.113 nan 4.420 nan 0.000 0.217 234 P C -0.256 177.042 177.300 -0.003 0.000 1.150 234 P CA 1.313 64.395 63.100 -0.030 0.000 0.832 234 P CB 0.217 31.885 31.700 -0.055 0.000 0.787 235 D N -2.523 117.900 120.400 0.038 0.000 2.463 235 D HA 0.047 4.687 4.640 0.000 0.000 0.224 235 D C -0.062 176.298 176.300 0.101 0.000 1.174 235 D CA -0.323 53.712 54.000 0.059 0.000 0.829 235 D CB -0.234 40.611 40.800 0.076 0.000 0.993 235 D HN 0.221 nan 8.370 nan 0.000 0.497 236 Y N 2.105 122.363 120.300 -0.070 0.000 2.346 236 Y HA 0.188 4.738 4.550 0.000 0.000 0.330 236 Y C -0.167 175.454 175.900 -0.465 0.000 1.178 236 Y CA -0.007 57.976 58.100 -0.194 0.000 1.331 236 Y CB 0.612 38.957 38.460 -0.192 0.000 1.253 236 Y HN -0.357 nan 8.280 nan 0.000 0.529 237 K N 7.509 126.850 120.400 -1.766 0.000 2.397 237 K HA 0.263 4.583 4.320 0.000 0.000 0.253 237 K C -2.352 173.424 176.600 -1.373 0.000 0.932 237 K CA -2.052 53.504 56.287 -1.217 0.000 0.795 237 K CB 1.785 33.764 32.500 -0.868 0.000 1.159 237 K HN 0.387 nan 8.250 nan 0.000 0.424 238 P HA -0.083 nan 4.420 nan 0.000 0.234 238 P C 0.631 177.777 177.300 -0.257 0.000 1.167 238 P CA 0.819 63.725 63.100 -0.323 0.000 0.763 238 P CB 0.207 31.854 31.700 -0.088 0.000 0.835 239 S N -2.188 113.350 115.700 -0.269 0.000 2.593 239 S HA 0.061 4.531 4.470 0.000 0.000 0.217 239 S C 0.634 175.237 174.600 0.005 0.000 0.966 239 S CA -0.460 57.672 58.200 -0.112 0.000 0.914 239 S CB -0.942 62.221 63.200 -0.061 0.000 0.776 239 S HN -0.160 nan 8.310 nan 0.000 0.523 240 F N 3.890 123.750 119.950 -0.150 0.000 2.623 240 F HA 0.279 4.806 4.527 0.000 0.000 0.383 240 F C -2.005 173.627 175.800 -0.279 0.000 1.077 240 F CA -2.629 55.314 58.000 -0.095 0.000 1.268 240 F CB -0.875 38.105 39.000 -0.033 0.000 1.053 240 F HN 0.052 nan 8.300 nan 0.000 0.571 241 P HA -0.001 nan 4.420 nan 0.000 0.266 241 P C -0.902 176.042 177.300 -0.593 0.000 1.193 241 P CA 0.092 62.741 63.100 -0.753 0.000 0.770 241 P CB 0.347 31.011 31.700 -1.727 0.000 0.836 242 K N 2.850 122.985 120.400 -0.442 0.000 2.292 242 K HA 0.283 4.603 4.320 0.000 0.000 0.270 242 K C -0.413 176.061 176.600 -0.210 0.000 1.062 242 K CA -0.391 55.762 56.287 -0.224 0.000 0.916 242 K CB 1.053 33.485 32.500 -0.113 0.000 1.166 242 K HN 0.475 nan 8.250 nan 0.000 0.458 243 W N 1.101 122.390 121.300 -0.019 0.000 2.415 243 W HA 0.473 5.133 4.660 0.000 0.000 0.355 243 W C 0.271 176.809 176.519 0.032 0.000 1.161 243 W CA -0.969 56.383 57.345 0.011 0.000 1.315 243 W CB 1.460 30.944 29.460 0.040 0.000 1.261 243 W HN 0.493 nan 8.180 nan 0.000 0.636 244 A N 1.900 124.900 122.820 0.300 0.000 2.293 244 A HA 0.484 4.804 4.320 0.000 0.000 0.302 244 A C 0.052 177.756 177.584 0.199 0.000 1.119 244 A CA -0.651 51.501 52.037 0.192 0.000 0.823 244 A CB 0.558 19.642 19.000 0.140 0.000 1.097 244 A HN 0.671 nan 8.150 nan 0.000 0.491 245 R N 1.322 121.926 120.500 0.174 0.000 2.543 245 R HA 0.191 4.531 4.340 0.000 0.000 0.277 245 R C -0.367 176.026 176.300 0.155 0.000 1.074 245 R CA -0.023 56.188 56.100 0.184 0.000 1.076 245 R CB 0.377 30.784 30.300 0.179 0.000 0.993 245 R HN 0.813 nan 8.270 nan 0.000 0.459 246 Q N 2.011 121.908 119.800 0.160 0.000 2.227 246 Q HA 0.080 4.420 4.340 0.000 0.000 0.245 246 Q C -0.732 175.385 176.000 0.195 0.000 0.926 246 Q CA -0.811 55.070 55.803 0.130 0.000 0.895 246 Q CB 1.258 30.040 28.738 0.072 0.000 1.230 246 Q HN 0.618 nan 8.270 nan 0.000 0.450 247 D N 1.183 121.671 120.400 0.147 0.000 2.363 247 D HA -0.075 4.565 4.640 0.000 0.000 0.263 247 D C 0.174 176.611 176.300 0.230 0.000 1.258 247 D CA -0.053 54.047 54.000 0.166 0.000 0.907 247 D CB 0.194 41.047 40.800 0.088 0.000 1.107 247 D HN 0.356 nan 8.370 nan 0.000 0.495 248 F N 2.494 122.427 119.950 -0.027 0.000 2.176 248 F HA -0.261 4.266 4.527 0.000 0.000 0.301 248 F C 2.720 178.479 175.800 -0.068 0.000 1.071 248 F CA 1.559 59.524 58.000 -0.058 0.000 1.289 248 F CB -1.136 37.827 39.000 -0.063 0.000 1.028 248 F HN 0.560 nan 8.300 nan 0.000 0.494 249 S N -0.992 114.780 115.700 0.121 0.000 2.500 249 S HA -0.131 4.339 4.470 0.000 0.000 0.239 249 S C 1.753 176.344 174.600 -0.015 0.000 0.989 249 S CA 0.773 58.993 58.200 0.034 0.000 0.951 249 S CB -0.183 63.037 63.200 0.033 0.000 0.759 249 S HN 0.231 nan 8.310 nan 0.000 0.523 250 K N 0.614 121.001 120.400 -0.021 0.000 2.335 250 K HA 0.356 4.676 4.320 0.000 0.000 0.195 250 K C 1.980 178.500 176.600 -0.133 0.000 1.058 250 K CA 0.533 56.784 56.287 -0.060 0.000 0.988 250 K CB -0.726 31.756 32.500 -0.031 0.000 0.880 250 K HN 0.334 nan 8.250 nan 0.000 0.513 251 V N 1.094 120.886 119.914 -0.203 0.000 2.307 251 V HA -0.089 4.032 4.120 0.000 0.000 0.245 251 V C 1.066 176.944 176.094 -0.360 0.000 1.045 251 V CA 1.163 63.244 62.300 -0.365 0.000 1.024 251 V CB -0.021 31.362 31.823 -0.733 0.000 0.651 251 V HN -0.111 nan 8.190 nan 0.000 0.449 252 V N 0.875 120.599 119.914 -0.317 0.000 2.465 252 V HA 0.255 4.375 4.120 0.000 0.000 0.263 252 V C -1.736 174.255 176.094 -0.171 0.000 0.981 252 V CA -0.888 61.246 62.300 -0.278 0.000 0.838 252 V CB 1.170 32.774 31.823 -0.366 0.000 1.068 252 V HN 0.287 nan 8.190 nan 0.000 0.458 253 P HA -0.108 nan 4.420 nan 0.000 0.214 253 P C -1.283 175.980 177.300 -0.062 0.000 1.169 253 P CA 1.758 64.809 63.100 -0.081 0.000 0.908 253 P CB -0.735 30.921 31.700 -0.074 0.000 0.791 254 P HA -0.002 nan 4.420 nan 0.000 0.239 254 P C -0.036 177.254 177.300 -0.016 0.000 1.184 254 P CA 0.438 63.516 63.100 -0.037 0.000 0.760 254 P CB -0.181 31.497 31.700 -0.037 0.000 0.884 255 L N 1.478 122.679 121.223 -0.036 0.000 2.281 255 L HA 0.135 4.475 4.340 0.000 0.000 0.285 255 L C 0.551 177.446 176.870 0.041 0.000 1.074 255 L CA -0.629 54.210 54.840 -0.002 0.000 0.817 255 L CB -0.180 41.818 42.059 -0.102 0.000 1.168 255 L HN -0.031 nan 8.230 nan 0.000 0.434 256 D N 1.626 122.081 120.400 0.092 0.000 2.208 256 D HA -0.135 4.505 4.640 0.000 0.000 0.234 256 D C 0.936 177.293 176.300 0.095 0.000 1.377 256 D CA 0.199 54.256 54.000 0.095 0.000 0.913 256 D CB 0.402 41.281 40.800 0.131 0.000 1.260 256 D HN 0.655 nan 8.370 nan 0.000 0.517 257 E N -0.706 119.547 120.200 0.088 0.000 2.047 257 E HA -0.232 4.118 4.350 0.000 0.000 0.191 257 E C 1.273 177.943 176.600 0.116 0.000 0.987 257 E CA 1.035 57.484 56.400 0.081 0.000 0.799 257 E CB 0.036 29.772 29.700 0.060 0.000 0.752 257 E HN 0.387 nan 8.360 nan 0.000 0.449 258 D N -0.267 120.232 120.400 0.164 0.000 2.092 258 D HA -0.137 4.504 4.640 0.000 0.000 0.193 258 D C 1.832 178.264 176.300 0.220 0.000 0.994 258 D CA 1.459 55.614 54.000 0.258 0.000 0.828 258 D CB -0.777 40.211 40.800 0.313 0.000 0.963 258 D HN 0.353 nan 8.370 nan 0.000 0.450 259 G N 0.636 109.563 108.800 0.211 0.000 2.440 259 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 259 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 259 G C 1.624 176.467 174.900 -0.095 0.000 1.154 259 G CA 0.580 45.625 45.100 -0.092 0.000 0.767 259 G HN 0.264 nan 8.290 nan 0.000 0.552 260 R N 0.207 120.719 120.500 0.020 0.000 2.235 260 R HA 0.092 4.432 4.340 0.000 0.000 0.213 260 R C 2.712 179.056 176.300 0.074 0.000 1.059 260 R CA 0.888 57.044 56.100 0.092 0.000 0.997 260 R CB -0.225 30.154 30.300 0.132 0.000 0.884 260 R HN 0.390 nan 8.270 nan 0.000 0.462 261 S N 1.160 116.896 115.700 0.061 0.000 2.345 261 S HA -0.082 4.388 4.470 0.000 0.000 0.219 261 S C 1.850 176.452 174.600 0.003 0.000 1.031 261 S CA 0.666 58.916 58.200 0.083 0.000 0.984 261 S CB -0.093 63.263 63.200 0.260 0.000 0.874 261 S HN 0.193 nan 8.310 nan 0.000 0.451 262 L N 1.850 122.944 121.223 -0.215 0.000 1.989 262 L HA -0.005 4.335 4.340 0.000 0.000 0.211 262 L C 2.260 179.076 176.870 -0.089 0.000 1.071 262 L CA 1.966 56.532 54.840 -0.457 0.000 0.749 262 L CB -1.120 40.511 42.059 -0.715 0.000 0.890 262 L HN 0.471 nan 8.230 nan 0.000 0.431 263 L N -0.494 120.749 121.223 0.033 0.000 2.043 263 L HA -0.253 4.087 4.340 0.000 0.000 0.212 263 L C 2.632 179.632 176.870 0.215 0.000 1.075 263 L CA 2.355 57.272 54.840 0.128 0.000 0.752 263 L CB -0.964 41.064 42.059 -0.050 0.000 0.891 263 L HN 0.551 nan 8.230 nan 0.000 0.432 264 S N -1.097 114.735 115.700 0.220 0.000 2.383 264 S HA -0.282 4.188 4.470 0.000 0.000 0.229 264 S C 1.823 176.498 174.600 0.126 0.000 1.030 264 S CA 1.557 59.789 58.200 0.054 0.000 1.002 264 S CB -0.717 62.272 63.200 -0.351 0.000 0.829 264 S HN 0.684 nan 8.310 nan 0.000 0.467 265 Q N 0.744 120.604 119.800 0.100 0.000 2.123 265 Q HA 0.142 4.482 4.340 0.000 0.000 0.199 265 Q C 2.223 178.304 176.000 0.136 0.000 0.966 265 Q CA 1.158 57.030 55.803 0.115 0.000 0.845 265 Q CB -0.397 28.370 28.738 0.048 0.000 0.907 265 Q HN 0.598 nan 8.270 nan 0.000 0.439 266 M N 0.172 119.838 119.600 0.109 0.000 2.374 266 M HA -0.069 4.411 4.480 0.000 0.000 0.264 266 M C 1.062 177.455 176.300 0.155 0.000 1.067 266 M CA 1.092 56.465 55.300 0.121 0.000 1.103 266 M CB 0.139 32.792 32.600 0.089 0.000 1.402 266 M HN 0.132 nan 8.290 nan 0.000 0.444 267 L N -1.318 119.986 121.223 0.135 0.000 2.965 267 L HA 0.220 4.560 4.340 0.000 0.000 0.254 267 L C 0.027 177.039 176.870 0.238 0.000 1.220 267 L CA -0.502 54.400 54.840 0.103 0.000 1.023 267 L CB -0.592 41.412 42.059 -0.091 0.000 1.355 267 L HN 0.110 nan 8.230 nan 0.000 0.545 268 H N -1.093 118.055 119.070 0.131 0.000 2.848 268 H HA 0.004 4.560 4.556 0.000 0.000 0.341 268 H C 0.631 175.946 175.328 -0.022 0.000 1.060 268 H CA 0.643 56.720 56.048 0.048 0.000 1.444 268 H CB 0.677 30.458 29.762 0.031 0.000 1.446 268 H HN 0.024 nan 8.280 nan 0.000 0.583 269 Y N 1.021 121.200 120.300 -0.201 0.000 2.114 269 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 269 Y C 1.330 176.647 175.900 -0.972 0.000 1.143 269 Y CA 1.622 59.437 58.100 -0.475 0.000 1.135 269 Y CB -0.104 38.163 38.460 -0.322 0.000 0.980 269 Y HN 0.647 nan 8.280 nan 0.000 0.499 270 D N 0.654 120.759 120.400 -0.492 0.000 2.389 270 D HA -0.010 4.630 4.640 0.000 0.000 0.263 270 D C -1.851 174.315 176.300 -0.222 0.000 1.255 270 D CA -1.403 52.290 54.000 -0.511 0.000 0.914 270 D CB 1.071 41.845 40.800 -0.043 0.000 1.116 270 D HN 0.069 nan 8.370 nan 0.000 0.502 271 P HA -0.143 nan 4.420 nan 0.000 0.216 271 P C 0.969 178.265 177.300 -0.006 0.000 1.153 271 P CA 0.908 63.970 63.100 -0.064 0.000 0.858 271 P CB 0.302 32.003 31.700 0.003 0.000 0.789 272 N N -0.814 117.892 118.700 0.010 0.000 2.223 272 N HA -0.118 4.623 4.740 0.000 0.000 0.185 272 N C 1.373 176.883 175.510 -0.000 0.000 1.016 272 N CA 1.079 54.139 53.050 0.018 0.000 0.863 272 N CB -0.301 38.209 38.487 0.040 0.000 0.983 272 N HN 0.231 nan 8.380 nan 0.000 0.429 273 K N 0.753 121.146 120.400 -0.011 0.000 2.323 273 K HA 0.059 4.379 4.320 0.000 0.000 0.197 273 K C 0.782 177.296 176.600 -0.142 0.000 1.043 273 K CA -0.173 56.054 56.287 -0.099 0.000 0.997 273 K CB 0.284 32.706 32.500 -0.130 0.000 0.807 273 K HN 0.149 nan 8.250 nan 0.000 0.497 274 R N 1.846 122.341 120.500 -0.008 0.000 2.638 274 R HA 0.015 4.355 4.340 0.000 0.000 0.268 274 R C 0.143 176.462 176.300 0.031 0.000 1.006 274 R CA 0.059 56.197 56.100 0.063 0.000 1.088 274 R CB 0.157 30.528 30.300 0.117 0.000 0.950 274 R HN 0.078 nan 8.270 nan 0.000 0.419 275 I N 3.530 124.129 120.570 0.047 0.000 2.588 275 I HA -0.021 4.149 4.170 0.000 0.000 0.283 275 I C 0.300 176.465 176.117 0.080 0.000 1.119 275 I CA 0.245 61.576 61.300 0.051 0.000 1.419 275 I CB 0.917 38.953 38.000 0.060 0.000 1.394 275 I HN 0.836 nan 8.210 nan 0.000 0.562 276 S N 5.887 121.634 115.700 0.078 0.000 2.603 276 S HA 0.306 4.776 4.470 0.000 0.000 0.268 276 S C 1.108 175.779 174.600 0.118 0.000 1.317 276 S CA -0.083 58.177 58.200 0.100 0.000 1.012 276 S CB 1.723 64.975 63.200 0.087 0.000 0.926 276 S HN 0.804 nan 8.310 nan 0.000 0.539 277 A N 2.243 125.153 122.820 0.150 0.000 1.908 277 A HA -0.111 4.209 4.320 0.000 0.000 0.218 277 A C 2.218 179.843 177.584 0.068 0.000 1.181 277 A CA 1.779 53.877 52.037 0.101 0.000 0.627 277 A CB -0.911 18.141 19.000 0.087 0.000 0.818 277 A HN 0.941 nan 8.150 nan 0.000 0.445 278 K N -0.526 119.926 120.400 0.085 0.000 2.009 278 K HA -0.129 4.191 4.320 0.000 0.000 0.210 278 K C 2.212 178.863 176.600 0.085 0.000 1.049 278 K CA 1.305 57.633 56.287 0.070 0.000 0.929 278 K CB -0.330 32.216 32.500 0.077 0.000 0.714 278 K HN 0.398 nan 8.250 nan 0.000 0.440 279 A N 0.752 123.631 122.820 0.098 0.000 2.019 279 A HA -0.071 4.249 4.320 0.000 0.000 0.219 279 A C 2.156 179.842 177.584 0.171 0.000 1.164 279 A CA 1.718 53.827 52.037 0.120 0.000 0.644 279 A CB -0.503 18.559 19.000 0.103 0.000 0.805 279 A HN 0.463 nan 8.150 nan 0.000 0.449 280 A N -0.468 122.450 122.820 0.163 0.000 2.066 280 A HA 0.115 4.435 4.320 0.000 0.000 0.218 280 A C 1.983 179.753 177.584 0.310 0.000 1.157 280 A CA 1.054 53.228 52.037 0.228 0.000 0.670 280 A CB -0.461 18.636 19.000 0.162 0.000 0.804 280 A HN 0.476 nan 8.150 nan 0.000 0.453 281 L N -1.227 120.096 121.223 0.166 0.000 2.217 281 L HA -0.070 4.270 4.340 0.000 0.000 0.211 281 L C 2.409 179.479 176.870 0.333 0.000 1.107 281 L CA 0.897 55.804 54.840 0.113 0.000 0.783 281 L CB -0.197 41.826 42.059 -0.059 0.000 0.919 281 L HN 0.392 nan 8.230 nan 0.000 0.442 282 A N -2.227 120.771 122.820 0.297 0.000 2.415 282 A HA 0.030 4.350 4.320 0.000 0.000 0.248 282 A C 0.515 178.288 177.584 0.315 0.000 1.299 282 A CA -0.242 51.960 52.037 0.275 0.000 0.899 282 A CB -0.665 18.441 19.000 0.177 0.000 0.997 282 A HN 0.264 nan 8.150 nan 0.000 0.506 283 H N 0.765 120.037 119.070 0.335 0.000 2.525 283 H HA 0.180 4.736 4.556 0.000 0.000 0.339 283 H C -1.653 173.812 175.328 0.228 0.000 1.109 283 H CA -1.462 54.737 56.048 0.252 0.000 1.352 283 H CB 1.573 31.483 29.762 0.247 0.000 1.461 283 H HN 0.043 nan 8.280 nan 0.000 0.533 284 P HA -0.222 nan 4.420 nan 0.000 0.217 284 P C 1.483 178.861 177.300 0.130 0.000 1.148 284 P CA 1.032 64.145 63.100 0.022 0.000 0.834 284 P CB -0.246 31.388 31.700 -0.111 0.000 0.783 285 F N -0.072 119.908 119.950 0.051 0.000 2.154 285 F HA -0.193 4.334 4.527 0.000 0.000 0.301 285 F C 1.611 177.214 175.800 -0.330 0.000 1.087 285 F CA 1.474 59.351 58.000 -0.206 0.000 1.274 285 F CB -0.681 38.070 39.000 -0.415 0.000 1.009 285 F HN -0.233 nan 8.300 nan 0.000 0.485 286 F N 1.192 121.252 119.950 0.184 0.000 2.811 286 F HA -0.008 4.519 4.527 0.000 0.000 0.301 286 F C 2.374 178.072 175.800 -0.170 0.000 1.151 286 F CA 0.458 58.417 58.000 -0.068 0.000 1.412 286 F CB -1.200 37.840 39.000 0.067 0.000 1.113 286 F HN 0.216 nan 8.300 nan 0.000 0.579 287 Q N 0.909 120.722 119.800 0.021 0.000 2.084 287 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 287 Q C 0.500 176.456 176.000 -0.074 0.000 0.978 287 Q CA 2.139 57.931 55.803 -0.017 0.000 0.844 287 Q CB -0.922 27.812 28.738 -0.006 0.000 0.898 287 Q HN 0.505 nan 8.270 nan 0.000 0.426 288 D N 0.427 120.757 120.400 -0.116 0.000 2.358 288 D HA 0.136 4.776 4.640 0.000 0.000 0.224 288 D C 0.098 176.299 176.300 -0.164 0.000 1.123 288 D CA -0.401 53.524 54.000 -0.125 0.000 0.833 288 D CB 0.444 41.175 40.800 -0.115 0.000 0.946 288 D HN 0.061 nan 8.370 nan 0.000 0.505 289 V N 1.492 121.281 119.914 -0.208 0.000 2.557 289 V HA 0.224 4.344 4.120 0.000 0.000 0.301 289 V C 0.476 176.443 176.094 -0.211 0.000 1.026 289 V CA 0.965 63.113 62.300 -0.252 0.000 1.137 289 V CB 0.350 31.915 31.823 -0.429 0.000 0.917 289 V HN 0.625 nan 8.190 nan 0.000 0.484 290 T N 3.478 117.943 114.554 -0.149 0.000 2.773 290 T HA 0.531 4.882 4.350 0.000 0.000 0.278 290 T C -0.501 174.158 174.700 -0.068 0.000 1.011 290 T CA -0.891 61.151 62.100 -0.096 0.000 1.014 290 T CB 1.701 70.522 68.868 -0.079 0.000 1.293 290 T HN 0.687 nan 8.240 nan 0.000 0.554 291 K N 1.605 121.980 120.400 -0.041 0.000 2.687 291 K HA 0.423 4.743 4.320 0.000 0.000 0.197 291 K C -2.786 173.794 176.600 -0.034 0.000 1.049 291 K CA -1.545 54.728 56.287 -0.024 0.000 1.030 291 K CB 0.614 33.125 32.500 0.020 0.000 1.261 291 K HN 0.374 nan 8.250 nan 0.000 0.565 292 P HA 0.045 nan 4.420 nan 0.000 0.272 292 P C -0.514 176.760 177.300 -0.042 0.000 1.240 292 P CA -0.606 62.463 63.100 -0.052 0.000 0.791 292 P CB 0.799 32.458 31.700 -0.069 0.000 0.978 293 V N 2.726 122.632 119.914 -0.015 0.000 2.644 293 V HA 0.348 4.468 4.120 0.000 0.000 0.295 293 V C -1.933 174.169 176.094 0.013 0.000 1.053 293 V CA -1.353 60.948 62.300 0.001 0.000 0.987 293 V CB 0.878 32.706 31.823 0.009 0.000 1.006 293 V HN 0.648 nan 8.190 nan 0.000 0.472 294 P HA 0.203 nan 4.420 nan 0.000 0.281 294 P C -0.580 176.801 177.300 0.135 0.000 1.249 294 P CA -0.413 62.706 63.100 0.033 0.000 0.810 294 P CB 0.354 31.936 31.700 -0.196 0.000 1.008 295 H N 3.428 122.606 119.070 0.179 0.000 3.198 295 H HA 0.189 4.745 4.556 0.000 0.000 0.255 295 H C -0.531 174.910 175.328 0.188 0.000 1.729 295 H CA -0.124 56.015 56.048 0.152 0.000 1.495 295 H CB -0.338 29.506 29.762 0.138 0.000 1.807 295 H HN 0.247 nan 8.280 nan 0.000 0.554 296 L N 0.000 121.178 121.223 -0.074 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.766 54.840 -0.123 0.000 0.813 296 L CB 0.000 42.008 42.059 -0.086 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502