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 1knx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLLVKELI EQFQDCVNLI DGHTNTSNVI RVPGLKRVVF EMLGLFSSQI DATA SEQUENCE GSVAILGKRE FGFLSQKTLV EQQQILHNLL KLNPPAIILT KSFTDPTVLL DATA SEQUENCE QVNQTYQVPI LKTDFFSTEL SFTVETYINE QFATVAQIHG VLLEVFGVGV DATA SEQUENCE LLTGRSGIGK SECALDLINK NHLFVGDDAI EIYRLGNRLF GRAQEVAKKF DATA SEQUENCE MEIRGLGIIN VERFYGLQIT KQRTEIQLMV NLLSLXXXXX XTFERLGTEL DATA SEQUENCE KKQRLLGVDL SFYEIPISPG RKTSEIIESA VIDFKLKHSG YNSALDFIEN DATA SEQUENCE QKAILKRKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.223 176.300 -0.129 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.497 32.600 -0.171 0.000 1.302 2 K N 3.847 124.171 120.400 -0.128 0.000 2.366 2 K HA 0.273 4.594 4.320 0.000 0.000 0.279 2 K C 0.001 176.516 176.600 -0.142 0.000 1.098 2 K CA 0.889 57.111 56.287 -0.109 0.000 1.087 2 K CB 0.187 32.630 32.500 -0.093 0.000 0.901 2 K HN 0.617 nan 8.250 nan 0.000 0.463 3 K N 3.850 124.185 120.400 -0.108 0.000 2.550 3 K HA 0.011 4.331 4.320 0.000 0.000 0.280 3 K C -0.076 176.462 176.600 -0.103 0.000 0.987 3 K CA 0.358 56.581 56.287 -0.107 0.000 1.048 3 K CB 0.010 32.477 32.500 -0.055 0.000 0.879 3 K HN 0.603 nan 8.250 nan 0.000 0.491 4 L N 4.216 125.368 121.223 -0.119 0.000 2.314 4 L HA 0.352 4.692 4.340 0.000 0.000 0.275 4 L C -0.395 176.479 176.870 0.007 0.000 1.068 4 L CA -0.567 54.231 54.840 -0.069 0.000 0.894 4 L CB 0.123 42.115 42.059 -0.111 0.000 1.275 4 L HN 0.644 nan 8.230 nan 0.000 0.432 5 L N 4.148 125.379 121.223 0.014 0.000 2.439 5 L HA 0.157 4.497 4.340 0.000 0.000 0.269 5 L C 1.565 178.464 176.870 0.049 0.000 1.179 5 L CA -0.549 54.308 54.840 0.029 0.000 0.828 5 L CB 0.916 42.987 42.059 0.019 0.000 1.106 5 L HN 0.349 nan 8.230 nan 0.000 0.467 6 V N 1.872 121.814 119.914 0.046 0.000 2.453 6 V HA -0.276 3.844 4.120 0.000 0.000 0.252 6 V C 2.290 178.411 176.094 0.046 0.000 1.068 6 V CA 1.792 64.122 62.300 0.050 0.000 1.070 6 V CB -0.819 31.021 31.823 0.029 0.000 0.664 6 V HN 0.774 nan 8.190 nan 0.000 0.461 7 K N 0.071 120.491 120.400 0.033 0.000 2.057 7 K HA -0.217 4.104 4.320 0.000 0.000 0.207 7 K C 2.118 178.734 176.600 0.027 0.000 1.049 7 K CA 1.775 58.077 56.287 0.025 0.000 0.931 7 K CB -0.275 32.237 32.500 0.021 0.000 0.714 7 K HN 0.582 nan 8.250 nan 0.000 0.440 8 E N 0.904 121.126 120.200 0.038 0.000 2.171 8 E HA -0.192 4.159 4.350 0.000 0.000 0.197 8 E C 2.021 178.650 176.600 0.048 0.000 0.997 8 E CA 0.931 57.355 56.400 0.041 0.000 0.810 8 E CB -0.133 29.607 29.700 0.067 0.000 0.738 8 E HN 0.276 nan 8.360 nan 0.000 0.467 9 L N 0.566 121.848 121.223 0.097 0.000 2.095 9 L HA -0.140 4.200 4.340 0.000 0.000 0.204 9 L C 2.314 179.224 176.870 0.067 0.000 1.080 9 L CA 0.298 55.221 54.840 0.138 0.000 0.759 9 L CB -0.247 41.937 42.059 0.209 0.000 0.914 9 L HN 0.174 nan 8.230 nan 0.000 0.439 10 I N 0.872 121.466 120.570 0.040 0.000 2.151 10 I HA -0.287 3.883 4.170 0.000 0.000 0.243 10 I C 2.178 178.283 176.117 -0.020 0.000 1.080 10 I CA 1.751 63.060 61.300 0.015 0.000 1.339 10 I CB -1.147 36.858 38.000 0.007 0.000 1.039 10 I HN 0.502 nan 8.210 nan 0.000 0.409 11 E N 0.404 120.578 120.200 -0.044 0.000 2.403 11 E HA -0.115 4.235 4.350 0.000 0.000 0.187 11 E C 1.671 178.169 176.600 -0.170 0.000 1.073 11 E CA 0.065 56.417 56.400 -0.079 0.000 0.888 11 E CB 0.087 29.753 29.700 -0.057 0.000 1.035 11 E HN 0.349 nan 8.360 nan 0.000 0.471 12 Q N 0.101 119.749 119.800 -0.254 0.000 2.391 12 Q HA 0.204 4.544 4.340 0.000 0.000 0.243 12 Q C -0.164 175.286 176.000 -0.917 0.000 0.874 12 Q CA 0.628 56.060 55.803 -0.617 0.000 0.950 12 Q CB 0.461 28.748 28.738 -0.752 0.000 1.103 12 Q HN 0.367 nan 8.270 nan 0.000 0.544 13 F N 0.955 120.825 119.950 -0.133 0.000 2.605 13 F HA 0.202 4.729 4.527 0.001 0.000 0.391 13 F C 0.730 176.451 175.800 -0.130 0.000 1.429 13 F CA -0.434 57.485 58.000 -0.136 0.000 1.138 13 F CB 0.548 39.456 39.000 -0.154 0.000 1.198 13 F HN 0.065 nan 8.300 nan 0.000 0.516 14 Q N -0.896 118.904 119.800 0.001 0.000 2.439 14 Q HA -0.116 4.224 4.340 0.000 0.000 0.211 14 Q C 0.202 176.191 176.000 -0.019 0.000 0.978 14 Q CA 1.349 57.144 55.803 -0.014 0.000 0.897 14 Q CB -0.151 28.570 28.738 -0.027 0.000 0.956 14 Q HN 0.359 nan 8.270 nan 0.000 0.483 15 D N -0.277 120.118 120.400 -0.008 0.000 2.328 15 D HA 0.079 4.719 4.640 0.000 0.000 0.226 15 D C 0.527 176.793 176.300 -0.057 0.000 1.066 15 D CA 0.198 54.193 54.000 -0.009 0.000 0.861 15 D CB 0.614 41.428 40.800 0.023 0.000 0.912 15 D HN 0.390 nan 8.370 nan 0.000 0.521 16 C N -0.520 118.705 119.300 -0.124 0.000 4.304 16 C HA 0.123 4.583 4.460 0.000 0.000 0.455 16 C C 0.805 175.637 174.990 -0.264 0.000 1.625 16 C CA -0.508 58.321 59.018 -0.316 0.000 2.132 16 C CB -0.004 27.305 27.740 -0.719 0.000 3.225 16 C HN 0.140 nan 8.230 nan 0.000 0.669 17 V N -0.006 119.821 119.914 -0.146 0.000 3.267 17 V HA 0.718 4.838 4.120 0.000 0.000 0.317 17 V C -0.800 175.251 176.094 -0.071 0.000 1.131 17 V CA -0.321 61.913 62.300 -0.111 0.000 1.031 17 V CB 1.727 33.511 31.823 -0.066 0.000 1.159 17 V HN 0.339 nan 8.190 nan 0.000 0.454 18 N N 1.646 120.310 118.700 -0.060 0.000 2.932 18 N HA 0.207 4.947 4.740 0.000 0.000 0.242 18 N C -0.874 174.613 175.510 -0.038 0.000 1.351 18 N CA -0.470 52.558 53.050 -0.037 0.000 0.785 18 N CB 1.152 39.620 38.487 -0.033 0.000 1.501 18 N HN 1.048 nan 8.380 nan 0.000 0.584 19 L N 1.562 122.762 121.223 -0.039 0.000 2.615 19 L HA 0.443 4.783 4.340 0.000 0.000 0.271 19 L C -0.449 176.370 176.870 -0.086 0.000 1.183 19 L CA 0.353 55.137 54.840 -0.093 0.000 0.933 19 L CB -0.283 41.719 42.059 -0.095 0.000 1.199 19 L HN 0.247 nan 8.230 nan 0.000 0.487 20 I N 2.992 123.474 120.570 -0.146 0.000 2.607 20 I HA 0.384 4.554 4.170 0.000 0.000 0.290 20 I C -0.838 175.214 176.117 -0.107 0.000 1.129 20 I CA -0.659 60.615 61.300 -0.043 0.000 1.042 20 I CB 1.859 39.871 38.000 0.020 0.000 1.242 20 I HN 0.776 nan 8.210 nan 0.000 0.421 21 D N 4.745 125.184 120.400 0.065 0.000 10.484 21 D HA -0.121 4.519 4.640 0.000 0.000 0.318 21 D C 0.247 176.491 176.300 -0.093 0.000 3.002 21 D CA 1.909 55.956 54.000 0.078 0.000 2.679 21 D CB 0.120 40.948 40.800 0.047 0.000 1.149 21 D HN 1.225 nan 8.370 nan 0.000 0.891 22 G N 3.291 112.137 108.800 0.076 0.000 2.422 22 G HA2 -0.232 3.728 3.960 0.000 0.000 0.290 22 G HA3 -0.232 3.728 3.960 0.000 0.000 0.290 22 G C 0.318 175.185 174.900 -0.056 0.000 1.059 22 G CA 0.741 45.861 45.100 0.033 0.000 1.242 22 G HN 0.747 nan 8.290 nan 0.000 0.520 23 H N -0.341 118.740 119.070 0.018 0.000 2.549 23 H HA 0.261 4.818 4.556 0.001 0.000 0.279 23 H C 2.275 177.613 175.328 0.016 0.000 1.018 23 H CA 0.883 56.940 56.048 0.015 0.000 1.175 23 H CB 0.624 30.393 29.762 0.011 0.000 1.485 23 H HN 0.365 nan 8.280 nan 0.000 0.543 24 T N -0.345 114.286 114.554 0.130 0.000 3.009 24 T HA -0.031 4.320 4.350 0.000 0.000 0.258 24 T C 1.035 175.769 174.700 0.058 0.000 1.063 24 T CA 0.710 62.859 62.100 0.082 0.000 1.139 24 T CB -0.000 68.909 68.868 0.070 0.000 0.890 24 T HN 0.327 nan 8.240 nan 0.000 0.471 25 N N 1.229 119.959 118.700 0.049 0.000 2.295 25 N HA 0.076 4.816 4.740 0.000 0.000 0.221 25 N C 1.540 177.065 175.510 0.026 0.000 1.129 25 N CA 0.121 53.193 53.050 0.037 0.000 0.836 25 N CB 0.082 38.592 38.487 0.038 0.000 1.040 25 N HN 0.420 nan 8.380 nan 0.000 0.494 26 T N -3.086 111.484 114.554 0.026 0.000 2.995 26 T HA -0.119 4.232 4.350 0.000 0.000 0.269 26 T C 1.657 176.372 174.700 0.024 0.000 1.091 26 T CA 0.891 63.003 62.100 0.019 0.000 1.128 26 T CB -0.353 68.529 68.868 0.024 0.000 0.891 26 T HN 0.191 nan 8.240 nan 0.000 0.492 27 S N 0.702 116.419 115.700 0.027 0.000 2.754 27 S HA 0.161 4.632 4.470 0.000 0.000 0.223 27 S C 0.392 175.007 174.600 0.024 0.000 0.951 27 S CA -0.707 57.508 58.200 0.024 0.000 0.954 27 S CB -0.825 62.389 63.200 0.024 0.000 0.780 27 S HN 0.530 nan 8.310 nan 0.000 0.509 28 N N 1.689 120.405 118.700 0.026 0.000 2.513 28 N HA 0.385 5.125 4.740 0.000 0.000 0.274 28 N C -0.129 175.399 175.510 0.030 0.000 1.189 28 N CA -0.403 52.664 53.050 0.028 0.000 0.975 28 N CB 1.433 39.938 38.487 0.029 0.000 1.157 28 N HN 0.223 nan 8.380 nan 0.000 0.465 29 V N 0.436 120.369 119.914 0.032 0.000 2.973 29 V HA 0.563 4.684 4.120 0.000 0.000 0.314 29 V C 0.154 176.286 176.094 0.064 0.000 1.066 29 V CA -0.719 61.603 62.300 0.037 0.000 1.021 29 V CB 0.952 32.790 31.823 0.025 0.000 1.076 29 V HN 0.523 nan 8.190 nan 0.000 0.462 30 I N 2.854 123.482 120.570 0.096 0.000 2.330 30 I HA 0.469 4.640 4.170 0.000 0.000 0.286 30 I C 1.108 177.398 176.117 0.289 0.000 1.025 30 I CA -0.412 60.996 61.300 0.179 0.000 1.197 30 I CB 1.354 39.499 38.000 0.242 0.000 1.358 30 I HN 0.718 nan 8.210 nan 0.000 0.467 31 R N 3.759 124.384 120.500 0.208 0.000 2.246 31 R HA 0.227 4.567 4.340 0.000 0.000 0.199 31 R C -0.133 176.315 176.300 0.247 0.000 0.984 31 R CA 0.390 56.629 56.100 0.231 0.000 1.015 31 R CB 0.246 30.612 30.300 0.110 0.000 0.930 31 R HN 0.333 nan 8.270 nan 0.000 0.475 32 V N 2.970 122.898 119.914 0.024 0.000 2.638 32 V HA 0.306 4.426 4.120 0.000 0.000 0.306 32 V C -2.305 173.326 176.094 -0.771 0.000 1.052 32 V CA -2.398 59.700 62.300 -0.337 0.000 0.885 32 V CB 2.732 34.455 31.823 -0.165 0.000 0.999 32 V HN -0.039 nan 8.190 nan 0.000 0.424 33 P HA 0.467 nan 4.420 nan 0.000 0.276 33 P C 0.187 177.232 177.300 -0.425 0.000 1.261 33 P CA 0.642 63.098 63.100 -1.072 0.000 0.800 33 P CB 1.224 32.285 31.700 -1.064 0.000 1.066 34 G N -0.165 108.488 108.800 -0.246 0.000 2.746 34 G HA2 -0.149 3.811 3.960 0.000 0.000 0.685 34 G HA3 -0.149 3.811 3.960 0.000 0.000 0.685 34 G C -1.073 173.766 174.900 -0.103 0.000 1.350 34 G CA -0.692 44.325 45.100 -0.139 0.000 0.837 34 G HN 0.523 nan 8.290 nan 0.000 0.564 35 L N 1.207 122.381 121.223 -0.081 0.000 2.504 35 L HA 0.305 4.645 4.340 0.000 0.000 0.249 35 L C 0.988 177.812 176.870 -0.078 0.000 1.120 35 L CA -0.617 54.179 54.840 -0.074 0.000 0.997 35 L CB 0.558 42.574 42.059 -0.071 0.000 1.349 35 L HN 0.422 nan 8.230 nan 0.000 0.439 36 K N 2.364 122.719 120.400 -0.075 0.000 2.448 36 K HA 0.204 4.525 4.320 0.000 0.000 0.278 36 K C -0.024 176.530 176.600 -0.078 0.000 1.009 36 K CA -0.371 55.876 56.287 -0.068 0.000 0.995 36 K CB 0.747 33.218 32.500 -0.049 0.000 0.917 36 K HN 0.302 nan 8.250 nan 0.000 0.481 37 R N 1.668 122.113 120.500 -0.091 0.000 2.349 37 R HA 0.118 4.458 4.340 0.000 0.000 0.299 37 R C 0.321 176.549 176.300 -0.120 0.000 1.027 37 R CA -0.339 55.690 56.100 -0.118 0.000 0.958 37 R CB 1.161 31.371 30.300 -0.150 0.000 1.047 37 R HN 0.519 nan 8.270 nan 0.000 0.468 38 V N 0.202 120.048 119.914 -0.114 0.000 2.933 38 V HA 0.133 4.253 4.120 0.000 0.000 0.374 38 V C 1.220 177.247 176.094 -0.112 0.000 1.321 38 V CA -0.325 61.924 62.300 -0.084 0.000 1.290 38 V CB 0.357 32.155 31.823 -0.042 0.000 1.346 38 V HN 0.399 nan 8.190 nan 0.000 0.560 39 V N -0.239 119.535 119.914 -0.234 0.000 2.490 39 V HA -0.154 3.966 4.120 0.000 0.000 0.250 39 V C 2.224 178.166 176.094 -0.253 0.000 1.061 39 V CA 2.341 64.463 62.300 -0.297 0.000 1.064 39 V CB -0.858 30.688 31.823 -0.461 0.000 0.670 39 V HN 0.589 nan 8.190 nan 0.000 0.461 40 F N 0.693 120.495 119.950 -0.246 0.000 2.113 40 F HA -0.059 4.468 4.527 0.000 0.000 0.297 40 F C 2.546 178.309 175.800 -0.061 0.000 1.103 40 F CA 1.094 58.929 58.000 -0.273 0.000 1.248 40 F CB -0.737 37.765 39.000 -0.830 0.000 0.999 40 F HN 0.183 nan 8.300 nan 0.000 0.475 41 E N 0.118 120.419 120.200 0.168 0.000 2.058 41 E HA -0.250 4.100 4.350 0.000 0.000 0.194 41 E C 2.297 178.965 176.600 0.114 0.000 0.997 41 E CA 1.561 58.056 56.400 0.159 0.000 0.801 41 E CB -0.824 28.936 29.700 0.101 0.000 0.746 41 E HN 0.429 nan 8.360 nan 0.000 0.450 42 M N 0.560 120.206 119.600 0.076 0.000 2.073 42 M HA -0.158 4.322 4.480 0.000 0.000 0.258 42 M C 2.351 178.726 176.300 0.126 0.000 1.070 42 M CA 1.486 56.841 55.300 0.093 0.000 1.103 42 M CB -0.429 32.227 32.600 0.093 0.000 1.321 42 M HN 0.026 nan 8.290 nan 0.000 0.405 43 L N -0.661 120.636 121.223 0.124 0.000 2.610 43 L HA 0.090 4.431 4.340 0.000 0.000 0.232 43 L C 1.532 178.484 176.870 0.138 0.000 1.149 43 L CA 0.424 55.348 54.840 0.140 0.000 0.872 43 L CB -0.918 41.211 42.059 0.117 0.000 0.992 43 L HN 0.696 nan 8.230 nan 0.000 0.447 44 G N 0.009 108.896 108.800 0.144 0.000 2.179 44 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 44 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 44 G C 0.940 175.936 174.900 0.159 0.000 0.977 44 G CA 0.506 45.687 45.100 0.135 0.000 0.641 44 G HN 0.321 nan 8.290 nan 0.000 0.533 45 L N -1.358 119.992 121.223 0.212 0.000 2.042 45 L HA 0.145 4.486 4.340 0.000 0.000 0.210 45 L C 1.288 178.358 176.870 0.334 0.000 1.076 45 L CA 1.017 56.009 54.840 0.253 0.000 0.749 45 L CB -0.303 41.953 42.059 0.329 0.000 0.893 45 L HN 0.190 nan 8.230 nan 0.000 0.432 46 F N -0.476 119.490 119.950 0.028 0.000 2.415 46 F HA 0.255 4.782 4.527 0.000 0.000 0.348 46 F C 0.657 176.462 175.800 0.008 0.000 1.119 46 F CA -0.954 57.034 58.000 -0.021 0.000 1.069 46 F CB 1.542 40.545 39.000 0.005 0.000 1.124 46 F HN -0.347 nan 8.300 nan 0.000 0.472 47 S N 2.621 118.344 115.700 0.038 0.000 2.256 47 S HA 0.467 4.937 4.470 0.000 0.000 0.210 47 S C -0.651 173.944 174.600 -0.009 0.000 1.329 47 S CA -0.066 58.151 58.200 0.027 0.000 1.267 47 S CB -0.273 62.931 63.200 0.006 0.000 1.086 47 S HN 0.497 nan 8.310 nan 0.000 0.468 48 S N 2.011 117.721 115.700 0.017 0.000 2.548 48 S HA 0.465 4.935 4.470 0.000 0.000 0.286 48 S C -0.958 173.661 174.600 0.033 0.000 1.098 48 S CA -0.750 57.451 58.200 0.001 0.000 0.930 48 S CB 1.356 64.534 63.200 -0.036 0.000 1.070 48 S HN 0.566 nan 8.310 nan 0.000 0.480 49 Q N 2.103 121.916 119.800 0.021 0.000 2.286 49 Q HA 0.115 4.455 4.340 0.000 0.000 0.290 49 Q C -0.065 175.952 176.000 0.028 0.000 1.049 49 Q CA 0.363 56.181 55.803 0.024 0.000 0.923 49 Q CB 0.070 28.820 28.738 0.021 0.000 1.183 49 Q HN 0.477 nan 8.270 nan 0.000 0.383 50 I N 1.842 122.426 120.570 0.025 0.000 2.471 50 I HA 0.065 4.235 4.170 0.000 0.000 0.286 50 I C 1.373 177.498 176.117 0.014 0.000 1.079 50 I CA 0.344 61.657 61.300 0.020 0.000 1.398 50 I CB 0.488 38.491 38.000 0.006 0.000 1.403 50 I HN 0.736 nan 8.210 nan 0.000 0.530 51 G N 4.602 113.409 108.800 0.010 0.000 3.159 51 G HA2 0.139 4.099 3.960 0.000 0.000 0.232 51 G HA3 0.139 4.099 3.960 0.000 0.000 0.232 51 G C 0.400 175.302 174.900 0.002 0.000 1.116 51 G CA 0.093 45.201 45.100 0.014 0.000 0.767 51 G HN 0.630 nan 8.290 nan 0.000 0.547 52 S N -0.759 114.928 115.700 -0.022 0.000 2.634 52 S HA 0.593 5.063 4.470 0.000 0.000 0.296 52 S C -0.484 174.098 174.600 -0.031 0.000 1.104 52 S CA -0.716 57.457 58.200 -0.044 0.000 0.920 52 S CB 2.067 65.205 63.200 -0.104 0.000 1.111 52 S HN 0.054 nan 8.310 nan 0.000 0.493 53 V N 2.151 122.049 119.914 -0.027 0.000 2.434 53 V HA 0.384 4.505 4.120 0.000 0.000 0.281 53 V C 1.138 177.202 176.094 -0.051 0.000 1.005 53 V CA 0.307 62.591 62.300 -0.027 0.000 1.089 53 V CB -1.140 30.677 31.823 -0.011 0.000 0.978 53 V HN 1.076 nan 8.190 nan 0.000 0.474 54 A N 6.228 129.013 122.820 -0.058 0.000 2.267 54 A HA 0.813 5.133 4.320 0.000 0.000 0.271 54 A C -0.165 177.360 177.584 -0.099 0.000 1.131 54 A CA -0.360 51.633 52.037 -0.075 0.000 0.818 54 A CB 0.579 19.535 19.000 -0.074 0.000 1.118 54 A HN 0.958 nan 8.150 nan 0.000 0.501 55 I N -0.646 119.853 120.570 -0.119 0.000 2.685 55 I HA 0.335 4.505 4.170 0.000 0.000 0.289 55 I C -1.978 174.029 176.117 -0.184 0.000 1.292 55 I CA -0.704 60.505 61.300 -0.152 0.000 1.050 55 I CB 1.438 39.363 38.000 -0.125 0.000 1.301 55 I HN 0.387 nan 8.210 nan 0.000 0.425 56 L N 7.570 128.618 121.223 -0.292 0.000 2.295 56 L HA 0.603 4.943 4.340 0.000 0.000 0.281 56 L C 0.572 177.226 176.870 -0.361 0.000 1.018 56 L CA -0.017 54.603 54.840 -0.366 0.000 0.841 56 L CB 0.476 42.139 42.059 -0.661 0.000 1.218 56 L HN 0.811 nan 8.230 nan 0.000 0.424 57 G N 2.114 110.845 108.800 -0.114 0.000 2.702 57 G HA2 0.275 4.235 3.960 0.000 0.000 0.254 57 G HA3 0.275 4.235 3.960 0.000 0.000 0.254 57 G C 0.787 175.801 174.900 0.190 0.000 1.380 57 G CA -0.275 44.827 45.100 0.003 0.000 1.042 57 G HN 0.582 nan 8.290 nan 0.000 0.557 58 K N -0.438 120.082 120.400 0.200 0.000 2.032 58 K HA -0.126 4.194 4.320 0.000 0.000 0.209 58 K C 2.659 179.426 176.600 0.279 0.000 1.048 58 K CA 1.467 57.920 56.287 0.276 0.000 0.927 58 K CB -0.168 32.462 32.500 0.215 0.000 0.712 58 K HN 0.415 nan 8.250 nan 0.000 0.441 59 R N 0.699 121.300 120.500 0.168 0.000 2.103 59 R HA -0.151 4.189 4.340 0.000 0.000 0.234 59 R C 2.207 178.610 176.300 0.172 0.000 1.132 59 R CA 1.999 58.171 56.100 0.120 0.000 0.925 59 R CB -0.444 29.874 30.300 0.030 0.000 0.842 59 R HN 0.426 nan 8.270 nan 0.000 0.430 60 E N 0.457 120.759 120.200 0.169 0.000 2.401 60 E HA -0.195 4.155 4.350 0.000 0.000 0.199 60 E C 1.582 178.429 176.600 0.412 0.000 1.023 60 E CA 0.859 57.400 56.400 0.236 0.000 0.859 60 E CB -0.266 29.513 29.700 0.132 0.000 0.780 60 E HN 0.335 nan 8.360 nan 0.000 0.523 61 F N 2.374 122.504 119.950 0.300 0.000 2.123 61 F HA 0.266 4.793 4.527 0.001 0.000 0.289 61 F C 2.402 178.295 175.800 0.155 0.000 1.099 61 F CA 1.531 59.715 58.000 0.307 0.000 1.234 61 F CB -0.739 38.452 39.000 0.319 0.000 1.034 61 F HN 0.038 nan 8.300 nan 0.000 0.479 62 G N -0.493 108.308 108.800 0.001 0.000 2.501 62 G HA2 -0.322 3.638 3.960 0.000 0.000 0.220 62 G HA3 -0.322 3.638 3.960 0.000 0.000 0.220 62 G C 1.570 176.438 174.900 -0.054 0.000 1.114 62 G CA 0.804 45.820 45.100 -0.139 0.000 0.757 62 G HN 0.444 nan 8.290 nan 0.000 0.559 63 F N 0.775 120.675 119.950 -0.083 0.000 2.259 63 F HA 0.206 4.733 4.527 0.000 0.000 0.298 63 F C 2.114 177.866 175.800 -0.079 0.000 1.088 63 F CA 0.761 58.727 58.000 -0.058 0.000 1.358 63 F CB 0.034 39.023 39.000 -0.018 0.000 1.040 63 F HN 0.068 nan 8.300 nan 0.000 0.505 64 L N -1.125 119.941 121.223 -0.262 0.000 2.416 64 L HA 0.093 4.434 4.340 0.000 0.000 0.216 64 L C 1.869 178.534 176.870 -0.342 0.000 1.098 64 L CA 0.638 55.279 54.840 -0.332 0.000 0.840 64 L CB -0.485 41.509 42.059 -0.109 0.000 0.981 64 L HN 0.020 nan 8.230 nan 0.000 0.462 65 S N 0.053 115.486 115.700 -0.445 0.000 2.871 65 S HA 0.002 4.472 4.470 0.000 0.000 0.254 65 S C 0.942 175.370 174.600 -0.285 0.000 1.088 65 S CA 0.240 58.157 58.200 -0.471 0.000 1.166 65 S CB -0.227 62.510 63.200 -0.771 0.000 0.826 65 S HN 0.520 nan 8.310 nan 0.000 0.471 66 Q N -0.448 119.202 119.800 -0.250 0.000 1.559 66 Q HA 0.201 4.541 4.340 0.000 0.000 0.164 66 Q C -0.518 175.367 176.000 -0.192 0.000 0.668 66 Q CA -0.174 55.519 55.803 -0.184 0.000 0.705 66 Q CB 0.168 28.816 28.738 -0.150 0.000 1.180 66 Q HN 0.203 nan 8.270 nan 0.000 0.369 67 K N 2.041 122.284 120.400 -0.261 0.000 2.154 67 K HA 0.249 4.569 4.320 0.000 0.000 0.264 67 K C -0.164 176.343 176.600 -0.156 0.000 1.008 67 K CA 0.213 56.353 56.287 -0.246 0.000 0.937 67 K CB 1.174 33.456 32.500 -0.363 0.000 1.002 67 K HN 0.246 nan 8.250 nan 0.000 0.469 68 T N 0.028 114.515 114.554 -0.111 0.000 2.795 68 T HA 0.046 4.396 4.350 0.000 0.000 0.314 68 T C 1.470 176.134 174.700 -0.061 0.000 1.069 68 T CA -0.169 61.888 62.100 -0.072 0.000 1.071 68 T CB 0.233 69.072 68.868 -0.048 0.000 0.988 68 T HN 0.468 nan 8.240 nan 0.000 0.543 69 L N 1.329 122.528 121.223 -0.039 0.000 2.291 69 L HA 0.099 4.439 4.340 0.000 0.000 0.214 69 L C 3.053 179.921 176.870 -0.002 0.000 1.120 69 L CA 1.115 55.942 54.840 -0.021 0.000 0.799 69 L CB -1.057 40.994 42.059 -0.012 0.000 0.925 69 L HN 0.780 nan 8.230 nan 0.000 0.446 70 V N -0.950 118.961 119.914 -0.005 0.000 2.951 70 V HA -0.141 3.979 4.120 0.000 0.000 0.255 70 V C 2.159 178.260 176.094 0.011 0.000 1.088 70 V CA 1.703 64.008 62.300 0.008 0.000 1.109 70 V CB -0.096 31.728 31.823 0.002 0.000 0.724 70 V HN 0.273 nan 8.190 nan 0.000 0.471 71 E N -0.674 119.520 120.200 -0.010 0.000 2.127 71 E HA -0.109 4.242 4.350 0.000 0.000 0.191 71 E C 2.214 178.809 176.600 -0.009 0.000 0.964 71 E CA 0.652 57.042 56.400 -0.016 0.000 0.832 71 E CB 0.104 29.770 29.700 -0.058 0.000 0.790 71 E HN 0.788 nan 8.360 nan 0.000 0.465 72 Q N 0.085 119.869 119.800 -0.026 0.000 2.135 72 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 72 Q C 2.408 178.439 176.000 0.052 0.000 0.981 72 Q CA 2.031 57.829 55.803 -0.008 0.000 0.856 72 Q CB -0.153 28.574 28.738 -0.020 0.000 0.902 72 Q HN 0.310 nan 8.270 nan 0.000 0.425 73 Q N -0.164 119.682 119.800 0.077 0.000 2.389 73 Q HA 0.007 4.347 4.340 0.000 0.000 0.204 73 Q C 1.725 177.852 176.000 0.212 0.000 0.944 73 Q CA 1.239 57.136 55.803 0.158 0.000 0.908 73 Q CB -0.722 28.116 28.738 0.167 0.000 1.002 73 Q HN 0.618 nan 8.270 nan 0.000 0.493 74 Q N -0.431 119.443 119.800 0.123 0.000 2.320 74 Q HA 0.551 4.891 4.340 0.000 0.000 0.201 74 Q C 1.654 177.723 176.000 0.115 0.000 0.910 74 Q CA 0.833 56.700 55.803 0.108 0.000 0.946 74 Q CB -0.246 28.528 28.738 0.060 0.000 1.062 74 Q HN 0.834 nan 8.270 nan 0.000 0.503 75 I N -1.915 118.726 120.570 0.119 0.000 4.046 75 I HA 0.082 4.252 4.170 0.000 0.000 0.285 75 I C 1.883 178.064 176.117 0.106 0.000 1.183 75 I CA 0.059 61.429 61.300 0.118 0.000 1.337 75 I CB 0.509 38.580 38.000 0.118 0.000 1.478 75 I HN 0.210 nan 8.210 nan 0.000 0.452 76 L N 0.963 122.239 121.223 0.089 0.000 2.353 76 L HA -0.188 4.152 4.340 0.000 0.000 0.220 76 L C 2.503 179.354 176.870 -0.031 0.000 1.133 76 L CA 1.049 55.907 54.840 0.030 0.000 0.798 76 L CB -0.598 41.475 42.059 0.025 0.000 0.922 76 L HN 0.389 nan 8.230 nan 0.000 0.445 77 H N -0.060 119.033 119.070 0.037 0.000 2.415 77 H HA -0.000 4.556 4.556 0.000 0.000 0.297 77 H C 1.783 177.103 175.328 -0.012 0.000 1.048 77 H CA 1.214 57.290 56.048 0.046 0.000 1.365 77 H CB 0.184 30.018 29.762 0.119 0.000 1.421 77 H HN 0.353 nan 8.280 nan 0.000 0.533 78 N N 0.544 119.333 118.700 0.148 0.000 2.453 78 N HA -0.097 4.643 4.740 0.000 0.000 0.183 78 N C 1.739 177.269 175.510 0.033 0.000 1.041 78 N CA 0.373 53.479 53.050 0.094 0.000 0.900 78 N CB 0.096 38.645 38.487 0.103 0.000 0.961 78 N HN 0.207 nan 8.380 nan 0.000 0.443 79 L N 0.007 121.220 121.223 -0.017 0.000 2.187 79 L HA 0.224 4.564 4.340 0.000 0.000 0.197 79 L C 1.477 178.250 176.870 -0.162 0.000 1.090 79 L CA 1.171 55.977 54.840 -0.058 0.000 0.781 79 L CB -0.635 41.396 42.059 -0.047 0.000 0.956 79 L HN 0.034 nan 8.230 nan 0.000 0.463 80 L N 0.282 121.317 121.223 -0.314 0.000 2.353 80 L HA -0.194 4.146 4.340 0.000 0.000 0.220 80 L C 2.548 178.965 176.870 -0.755 0.000 1.133 80 L CA 1.334 55.834 54.840 -0.566 0.000 0.798 80 L CB -0.722 40.847 42.059 -0.818 0.000 0.922 80 L HN 0.423 nan 8.230 nan 0.000 0.445 81 K N 1.210 121.295 120.400 -0.525 0.000 2.097 81 K HA -0.140 4.181 4.320 0.000 0.000 0.205 81 K C 1.935 178.519 176.600 -0.026 0.000 1.050 81 K CA 1.111 57.305 56.287 -0.156 0.000 0.938 81 K CB -0.052 32.492 32.500 0.073 0.000 0.718 81 K HN 0.306 nan 8.250 nan 0.000 0.442 82 L N 1.294 122.491 121.223 -0.044 0.000 2.633 82 L HA -0.032 4.308 4.340 0.000 0.000 0.235 82 L C -0.278 176.591 176.870 -0.002 0.000 1.163 82 L CA 0.531 55.371 54.840 -0.000 0.000 0.859 82 L CB -0.939 41.126 42.059 0.010 0.000 0.973 82 L HN 0.372 nan 8.230 nan 0.000 0.451 83 N N -0.723 117.960 118.700 -0.028 0.000 2.726 83 N HA -0.107 4.634 4.740 0.000 0.000 0.253 83 N C -2.392 173.114 175.510 -0.007 0.000 1.059 83 N CA -0.367 52.683 53.050 -0.001 0.000 0.701 83 N CB -0.911 37.601 38.487 0.042 0.000 0.899 83 N HN 0.280 nan 8.380 nan 0.000 0.548 84 P HA 0.082 nan 4.420 nan 0.000 0.275 84 P C -1.694 175.598 177.300 -0.013 0.000 1.227 84 P CA -1.120 61.965 63.100 -0.024 0.000 0.781 84 P CB 0.993 32.666 31.700 -0.045 0.000 0.906 85 P HA -0.111 nan 4.420 nan 0.000 0.214 85 P C 0.379 177.677 177.300 -0.003 0.000 1.163 85 P CA 1.664 64.769 63.100 0.009 0.000 0.883 85 P CB 0.185 31.900 31.700 0.024 0.000 0.788 86 A N -1.169 121.641 122.820 -0.016 0.000 2.566 86 A HA 0.665 4.985 4.320 0.000 0.000 0.292 86 A C -1.201 176.350 177.584 -0.055 0.000 1.112 86 A CA -0.516 51.502 52.037 -0.032 0.000 0.707 86 A CB 1.249 20.237 19.000 -0.020 0.000 1.302 86 A HN -0.058 nan 8.150 nan 0.000 0.409 87 I N 2.205 122.731 120.570 -0.075 0.000 2.623 87 I HA 0.270 4.441 4.170 0.000 0.000 0.275 87 I C -0.263 175.775 176.117 -0.132 0.000 1.108 87 I CA -0.043 61.192 61.300 -0.108 0.000 1.120 87 I CB 0.678 38.610 38.000 -0.113 0.000 1.249 87 I HN 0.722 nan 8.210 nan 0.000 0.500 88 I N 6.062 126.553 120.570 -0.131 0.000 2.556 88 I HA 0.208 4.379 4.170 0.000 0.000 0.284 88 I C -0.812 175.180 176.117 -0.209 0.000 1.114 88 I CA -0.013 61.201 61.300 -0.144 0.000 1.418 88 I CB 0.674 38.601 38.000 -0.121 0.000 1.394 88 I HN 0.356 nan 8.210 nan 0.000 0.552 89 L N 7.068 128.166 121.223 -0.209 0.000 2.322 89 L HA 0.392 4.733 4.340 0.000 0.000 0.281 89 L C 0.285 177.045 176.870 -0.184 0.000 1.014 89 L CA -0.527 54.148 54.840 -0.274 0.000 0.815 89 L CB 1.634 43.576 42.059 -0.195 0.000 1.247 89 L HN 0.562 nan 8.230 nan 0.000 0.421 90 T N 0.706 115.152 114.554 -0.179 0.000 2.847 90 T HA 0.181 4.532 4.350 0.000 0.000 0.279 90 T C 1.163 175.742 174.700 -0.202 0.000 0.984 90 T CA -0.341 61.642 62.100 -0.195 0.000 0.988 90 T CB 0.965 69.742 68.868 -0.150 0.000 1.040 90 T HN 0.638 nan 8.240 nan 0.000 0.528 91 K N 0.863 121.005 120.400 -0.429 0.000 2.097 91 K HA -0.060 4.260 4.320 0.000 0.000 0.206 91 K C 1.909 178.410 176.600 -0.165 0.000 1.049 91 K CA 1.541 57.612 56.287 -0.361 0.000 0.933 91 K CB -0.231 31.906 32.500 -0.606 0.000 0.717 91 K HN 0.677 nan 8.250 nan 0.000 0.442 92 S N 0.194 115.849 115.700 -0.075 0.000 2.954 92 S HA -0.020 4.450 4.470 0.000 0.000 0.234 92 S C 0.775 175.388 174.600 0.022 0.000 0.978 92 S CA -0.004 58.264 58.200 0.112 0.000 1.045 92 S CB -0.412 62.967 63.200 0.298 0.000 0.807 92 S HN 0.247 nan 8.310 nan 0.000 0.508 93 F N 1.581 121.319 119.950 -0.354 0.000 2.282 93 F HA 0.320 4.847 4.527 0.000 0.000 0.255 93 F C 0.990 176.130 175.800 -1.100 0.000 0.959 93 F CA 0.985 58.560 58.000 -0.707 0.000 1.170 93 F CB -0.244 38.533 39.000 -0.372 0.000 1.376 93 F HN 0.279 nan 8.300 nan 0.000 0.709 94 T N 1.352 115.543 114.554 -0.606 0.000 0.541 94 T HA -0.262 4.088 4.350 0.000 0.000 0.774 94 T C -0.422 173.830 174.700 -0.748 0.000 0.992 94 T CA 1.180 62.963 62.100 -0.527 0.000 4.077 94 T CB -0.872 67.787 68.868 -0.348 0.000 2.303 94 T HN 0.995 nan 8.240 nan 0.000 0.398 95 D N 0.608 120.807 120.400 -0.335 0.000 2.812 95 D HA -0.113 4.527 4.640 0.000 0.000 0.237 95 D C -1.456 174.731 176.300 -0.188 0.000 1.162 95 D CA 0.804 54.689 54.000 -0.190 0.000 0.740 95 D CB -0.090 40.666 40.800 -0.074 0.000 1.000 95 D HN 0.526 nan 8.370 nan 0.000 0.416 96 P HA -0.042 nan 4.420 nan 0.000 0.271 96 P C 1.257 178.593 177.300 0.060 0.000 1.535 96 P CA 0.320 63.454 63.100 0.057 0.000 0.820 96 P CB 0.177 31.960 31.700 0.138 0.000 1.606 97 T N 0.666 115.236 114.554 0.026 0.000 2.380 97 T HA -0.198 4.152 4.350 0.000 0.000 0.239 97 T C 1.767 176.497 174.700 0.050 0.000 1.367 97 T CA 2.503 64.622 62.100 0.033 0.000 1.235 97 T CB -0.932 67.949 68.868 0.022 0.000 0.864 97 T HN -0.056 nan 8.240 nan 0.000 0.396 98 V N 2.209 122.155 119.914 0.054 0.000 2.688 98 V HA -0.070 4.051 4.120 0.000 0.000 0.256 98 V C 2.597 178.734 176.094 0.071 0.000 1.084 98 V CA 1.697 64.031 62.300 0.057 0.000 1.103 98 V CB -1.107 30.748 31.823 0.052 0.000 0.688 98 V HN 0.517 nan 8.190 nan 0.000 0.480 99 L N 0.248 121.533 121.223 0.105 0.000 1.976 99 L HA -0.112 4.228 4.340 0.000 0.000 0.209 99 L C 2.175 179.090 176.870 0.076 0.000 1.071 99 L CA 1.990 56.900 54.840 0.116 0.000 0.746 99 L CB -0.563 41.621 42.059 0.209 0.000 0.890 99 L HN 0.224 nan 8.230 nan 0.000 0.432 100 L N -0.648 120.620 121.223 0.076 0.000 2.362 100 L HA -0.166 4.174 4.340 0.000 0.000 0.219 100 L C 2.532 179.435 176.870 0.054 0.000 1.134 100 L CA 1.056 55.933 54.840 0.062 0.000 0.807 100 L CB -0.692 41.401 42.059 0.058 0.000 0.927 100 L HN 0.561 nan 8.230 nan 0.000 0.447 101 Q N 0.869 120.700 119.800 0.051 0.000 1.916 101 Q HA -0.169 4.172 4.340 0.000 0.000 0.203 101 Q C 2.292 178.318 176.000 0.043 0.000 0.983 101 Q CA 2.428 58.259 55.803 0.046 0.000 0.846 101 Q CB -0.092 28.674 28.738 0.047 0.000 0.909 101 Q HN 0.425 nan 8.270 nan 0.000 0.427 102 V N -0.466 119.461 119.914 0.023 0.000 2.867 102 V HA -0.156 3.964 4.120 0.000 0.000 0.260 102 V C 1.596 177.728 176.094 0.063 0.000 1.099 102 V CA 2.162 64.438 62.300 -0.041 0.000 1.122 102 V CB -1.040 30.632 31.823 -0.253 0.000 0.708 102 V HN 0.366 nan 8.190 nan 0.000 0.490 103 N N 0.231 118.985 118.700 0.091 0.000 2.461 103 N HA -0.032 4.708 4.740 0.000 0.000 0.188 103 N C 1.754 177.336 175.510 0.121 0.000 1.134 103 N CA 0.605 53.752 53.050 0.162 0.000 0.878 103 N CB -0.336 38.204 38.487 0.088 0.000 0.972 103 N HN 0.669 nan 8.380 nan 0.000 0.456 104 Q N -1.575 118.265 119.800 0.067 0.000 2.369 104 Q HA -0.026 4.315 4.340 0.000 0.000 0.206 104 Q C 0.935 176.927 176.000 -0.013 0.000 0.963 104 Q CA 1.002 56.825 55.803 0.033 0.000 0.894 104 Q CB 0.217 28.971 28.738 0.027 0.000 0.965 104 Q HN 0.241 nan 8.270 nan 0.000 0.475 105 T N -1.670 112.832 114.554 -0.086 0.000 3.092 105 T HA 0.120 4.471 4.350 0.000 0.000 0.258 105 T C 0.364 174.802 174.700 -0.437 0.000 1.031 105 T CA -0.026 61.920 62.100 -0.257 0.000 0.925 105 T CB 0.214 68.879 68.868 -0.339 0.000 1.036 105 T HN 0.265 nan 8.240 nan 0.000 0.544 106 Y N -0.131 120.178 120.300 0.016 0.000 2.572 106 Y HA 0.379 4.929 4.550 0.000 0.000 0.274 106 Y C 1.215 177.124 175.900 0.014 0.000 1.135 106 Y CA -0.478 57.630 58.100 0.014 0.000 1.230 106 Y CB 0.320 38.779 38.460 -0.003 0.000 1.293 106 Y HN 0.116 nan 8.280 nan 0.000 0.501 107 Q N 1.088 120.983 119.800 0.159 0.000 2.461 107 Q HA -0.149 4.192 4.340 0.000 0.000 0.273 107 Q C -1.115 174.936 176.000 0.086 0.000 1.163 107 Q CA 0.298 56.162 55.803 0.102 0.000 0.929 107 Q CB -1.708 27.078 28.738 0.079 0.000 1.334 107 Q HN 0.215 nan 8.270 nan 0.000 0.499 108 V N 2.262 122.230 119.914 0.091 0.000 2.555 108 V HA 0.286 4.406 4.120 0.000 0.000 0.286 108 V C -1.580 174.512 176.094 -0.004 0.000 1.044 108 V CA -0.627 61.697 62.300 0.040 0.000 1.026 108 V CB 0.761 32.593 31.823 0.015 0.000 0.981 108 V HN 0.321 nan 8.190 nan 0.000 0.480 109 P HA 0.209 nan 4.420 nan 0.000 0.265 109 P C -0.774 176.480 177.300 -0.076 0.000 1.193 109 P CA 0.385 63.439 63.100 -0.076 0.000 0.765 109 P CB 0.791 32.451 31.700 -0.066 0.000 0.823 110 I N 2.748 123.258 120.570 -0.100 0.000 2.730 110 I HA 0.408 4.578 4.170 0.000 0.000 0.298 110 I C -0.201 175.860 176.117 -0.094 0.000 1.089 110 I CA -1.105 60.145 61.300 -0.085 0.000 1.041 110 I CB 1.997 39.962 38.000 -0.057 0.000 1.235 110 I HN 0.138 nan 8.210 nan 0.000 0.423 111 L N 4.356 125.525 121.223 -0.089 0.000 2.303 111 L HA 0.587 4.928 4.340 0.000 0.000 0.256 111 L C -0.753 176.064 176.870 -0.088 0.000 1.034 111 L CA -0.678 54.111 54.840 -0.086 0.000 0.832 111 L CB 1.801 43.810 42.059 -0.083 0.000 1.403 111 L HN 0.392 nan 8.230 nan 0.000 0.419 112 K N 0.088 120.436 120.400 -0.087 0.000 2.397 112 K HA 0.758 5.079 4.320 0.000 0.000 0.253 112 K C -1.335 175.184 176.600 -0.135 0.000 0.932 112 K CA -0.668 55.562 56.287 -0.094 0.000 0.795 112 K CB 2.131 34.592 32.500 -0.065 0.000 1.159 112 K HN 0.535 nan 8.250 nan 0.000 0.424 113 T N 1.425 115.877 114.554 -0.170 0.000 2.824 113 T HA 0.137 4.487 4.350 0.000 0.000 0.282 113 T C 0.025 174.591 174.700 -0.222 0.000 0.993 113 T CA -0.681 61.281 62.100 -0.231 0.000 0.967 113 T CB 1.420 70.141 68.868 -0.246 0.000 0.960 113 T HN 0.440 nan 8.240 nan 0.000 0.441 114 D N 1.037 121.318 120.400 -0.199 0.000 2.371 114 D HA 0.114 4.754 4.640 0.000 0.000 0.221 114 D C 0.248 176.607 176.300 0.099 0.000 0.986 114 D CA 0.710 54.670 54.000 -0.066 0.000 0.899 114 D CB 0.061 40.879 40.800 0.031 0.000 0.902 114 D HN 0.521 nan 8.370 nan 0.000 0.530 115 F N -0.412 119.436 119.950 -0.171 0.000 2.362 115 F HA 0.385 4.912 4.527 0.000 0.000 0.311 115 F C 0.516 176.150 175.800 -0.277 0.000 1.161 115 F CA -1.124 56.828 58.000 -0.081 0.000 1.085 115 F CB 0.607 39.587 39.000 -0.032 0.000 1.311 115 F HN -0.262 nan 8.300 nan 0.000 0.524 116 F N -0.754 119.289 119.950 0.155 0.000 2.594 116 F HA 0.229 4.756 4.527 0.000 0.000 0.335 116 F C 1.256 177.059 175.800 0.004 0.000 1.058 116 F CA -0.605 57.428 58.000 0.056 0.000 0.981 116 F CB 1.129 40.145 39.000 0.027 0.000 1.289 116 F HN 0.308 nan 8.300 nan 0.000 0.490 117 S N -0.263 115.544 115.700 0.179 0.000 2.389 117 S HA -0.234 4.236 4.470 0.000 0.000 0.231 117 S C 1.808 176.395 174.600 -0.021 0.000 1.052 117 S CA 2.338 60.566 58.200 0.047 0.000 1.053 117 S CB -0.578 62.647 63.200 0.041 0.000 0.886 117 S HN 0.781 nan 8.310 nan 0.000 0.456 118 T N 0.847 115.399 114.554 -0.004 0.000 2.951 118 T HA -0.026 4.324 4.350 0.000 0.000 0.268 118 T C 1.480 176.000 174.700 -0.299 0.000 1.073 118 T CA 0.837 62.866 62.100 -0.119 0.000 1.134 118 T CB -0.139 68.693 68.868 -0.061 0.000 0.884 118 T HN 0.504 nan 8.240 nan 0.000 0.479 119 E N 0.195 120.300 120.200 -0.158 0.000 2.445 119 E HA 0.090 4.441 4.350 0.000 0.000 0.189 119 E C 0.731 177.201 176.600 -0.216 0.000 1.069 119 E CA -0.017 56.251 56.400 -0.219 0.000 0.871 119 E CB 0.021 29.658 29.700 -0.106 0.000 0.991 119 E HN 0.248 nan 8.360 nan 0.000 0.481 120 L N -0.331 120.742 121.223 -0.249 0.000 2.664 120 L HA 0.053 4.393 4.340 0.000 0.000 0.233 120 L C 2.099 178.831 176.870 -0.230 0.000 1.113 120 L CA 0.487 55.240 54.840 -0.146 0.000 0.896 120 L CB 0.456 42.465 42.059 -0.083 0.000 1.163 120 L HN 0.107 nan 8.230 nan 0.000 0.497 121 S N 0.365 115.798 115.700 -0.446 0.000 2.371 121 S HA -0.128 4.343 4.470 0.000 0.000 0.224 121 S C 1.386 175.873 174.600 -0.188 0.000 1.029 121 S CA 0.930 58.933 58.200 -0.330 0.000 0.978 121 S CB -0.616 62.357 63.200 -0.379 0.000 0.833 121 S HN 0.345 nan 8.310 nan 0.000 0.466 122 F N 2.696 122.652 119.950 0.011 0.000 2.730 122 F HA 0.573 5.101 4.527 0.001 0.000 0.295 122 F C 1.026 176.850 175.800 0.040 0.000 1.143 122 F CA -0.639 57.377 58.000 0.027 0.000 1.367 122 F CB -1.217 37.792 39.000 0.015 0.000 0.970 122 F HN 0.410 nan 8.300 nan 0.000 0.514 123 T N -3.994 110.706 114.554 0.243 0.000 3.236 123 T HA 0.158 4.508 4.350 0.000 0.000 0.146 123 T C 1.398 176.096 174.700 -0.003 0.000 0.898 123 T CA 0.754 62.942 62.100 0.148 0.000 0.882 123 T CB -0.503 68.445 68.868 0.133 0.000 1.609 123 T HN -0.108 nan 8.240 nan 0.000 0.316 124 V N 2.580 122.378 119.914 -0.193 0.000 2.287 124 V HA -0.102 4.019 4.120 0.000 0.000 0.248 124 V C 2.845 178.987 176.094 0.081 0.000 1.053 124 V CA 2.680 64.903 62.300 -0.130 0.000 1.027 124 V CB -1.122 30.595 31.823 -0.177 0.000 0.646 124 V HN 0.695 nan 8.190 nan 0.000 0.447 125 E N 0.849 121.061 120.200 0.020 0.000 2.021 125 E HA -0.243 4.107 4.350 0.000 0.000 0.200 125 E C 2.238 178.878 176.600 0.066 0.000 1.015 125 E CA 2.615 59.026 56.400 0.018 0.000 0.824 125 E CB -0.830 28.852 29.700 -0.029 0.000 0.762 125 E HN 0.539 nan 8.360 nan 0.000 0.454 126 T N -0.196 114.418 114.554 0.099 0.000 2.635 126 T HA -0.233 4.117 4.350 0.000 0.000 0.267 126 T C 1.530 176.326 174.700 0.161 0.000 1.040 126 T CA 1.710 63.884 62.100 0.124 0.000 1.156 126 T CB -0.833 68.128 68.868 0.155 0.000 0.863 126 T HN 0.372 nan 8.240 nan 0.000 0.430 127 Y N 1.867 122.249 120.300 0.137 0.000 2.081 127 Y HA -0.202 4.348 4.550 0.000 0.000 0.280 127 Y C 2.055 178.041 175.900 0.144 0.000 1.163 127 Y CA 1.082 59.282 58.100 0.166 0.000 1.135 127 Y CB -0.727 37.923 38.460 0.315 0.000 0.970 127 Y HN 0.232 nan 8.280 nan 0.000 0.498 128 I N 0.556 121.103 120.570 -0.038 0.000 2.163 128 I HA -0.393 3.778 4.170 0.000 0.000 0.243 128 I C 1.993 178.143 176.117 0.054 0.000 1.085 128 I CA 1.705 62.965 61.300 -0.066 0.000 1.347 128 I CB -0.625 37.419 38.000 0.072 0.000 1.044 128 I HN 0.336 nan 8.210 nan 0.000 0.408 129 N N 0.660 119.375 118.700 0.026 0.000 2.289 129 N HA -0.227 4.514 4.740 0.000 0.000 0.184 129 N C 1.747 177.290 175.510 0.055 0.000 1.016 129 N CA 1.170 54.246 53.050 0.043 0.000 0.872 129 N CB -0.312 38.176 38.487 0.003 0.000 0.973 129 N HN 0.515 nan 8.380 nan 0.000 0.433 130 E N 0.784 120.965 120.200 -0.032 0.000 2.150 130 E HA -0.174 4.176 4.350 0.000 0.000 0.193 130 E C 1.506 177.981 176.600 -0.208 0.000 0.985 130 E CA 0.754 57.083 56.400 -0.119 0.000 0.814 130 E CB 0.187 29.814 29.700 -0.122 0.000 0.752 130 E HN 0.102 nan 8.360 nan 0.000 0.466 131 Q N -0.409 119.270 119.800 -0.202 0.000 2.135 131 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 131 Q C 1.249 177.042 176.000 -0.345 0.000 0.981 131 Q CA 1.393 57.003 55.803 -0.323 0.000 0.856 131 Q CB -0.142 28.337 28.738 -0.432 0.000 0.902 131 Q HN 0.328 nan 8.270 nan 0.000 0.425 132 F N -0.253 119.590 119.950 -0.178 0.000 2.797 132 F HA 0.332 4.860 4.527 0.001 0.000 0.302 132 F C 0.886 176.616 175.800 -0.118 0.000 1.130 132 F CA -0.191 57.734 58.000 -0.125 0.000 1.387 132 F CB -0.604 38.343 39.000 -0.088 0.000 1.107 132 F HN -0.128 nan 8.300 nan 0.000 0.577 133 A N 0.170 122.970 122.820 -0.032 0.000 2.555 133 A HA 0.192 4.513 4.320 0.000 0.000 0.233 133 A C 0.684 178.243 177.584 -0.043 0.000 1.060 133 A CA 0.123 52.126 52.037 -0.056 0.000 0.759 133 A CB -0.188 18.667 19.000 -0.241 0.000 0.995 133 A HN 0.168 nan 8.150 nan 0.000 0.506 134 T N 2.710 117.289 114.554 0.041 0.000 2.863 134 T HA 0.400 4.750 4.350 0.000 0.000 0.299 134 T C 0.296 175.046 174.700 0.083 0.000 0.973 134 T CA 0.032 62.161 62.100 0.048 0.000 0.994 134 T CB -0.703 68.202 68.868 0.062 0.000 0.961 134 T HN 0.946 nan 8.240 nan 0.000 0.552 135 V N 1.566 121.506 119.914 0.044 0.000 2.583 135 V HA 0.874 4.994 4.120 0.000 0.000 0.287 135 V C 0.120 176.256 176.094 0.069 0.000 1.051 135 V CA -1.148 61.211 62.300 0.099 0.000 1.010 135 V CB 0.670 32.522 31.823 0.047 0.000 0.988 135 V HN 0.805 nan 8.190 nan 0.000 0.478 136 A N 3.640 126.509 122.820 0.082 0.000 2.343 136 A HA 0.750 5.070 4.320 0.000 0.000 0.316 136 A C -0.381 177.212 177.584 0.013 0.000 1.104 136 A CA -0.767 51.291 52.037 0.036 0.000 0.768 136 A CB 1.414 20.433 19.000 0.033 0.000 1.213 136 A HN 0.908 nan 8.150 nan 0.000 0.456 137 Q N 0.850 120.637 119.800 -0.021 0.000 2.286 137 Q HA 0.611 4.951 4.340 0.000 0.000 0.257 137 Q C -0.115 175.803 176.000 -0.136 0.000 0.941 137 Q CA 0.358 56.121 55.803 -0.066 0.000 0.912 137 Q CB 1.012 29.705 28.738 -0.074 0.000 1.192 137 Q HN 0.734 nan 8.270 nan 0.000 0.410 138 I N -2.833 117.633 120.570 -0.174 0.000 3.343 138 I HA 0.585 4.755 4.170 0.000 0.000 0.315 138 I C -0.915 175.012 176.117 -0.317 0.000 1.153 138 I CA -1.250 59.911 61.300 -0.233 0.000 0.952 138 I CB 2.257 40.209 38.000 -0.079 0.000 1.287 138 I HN 0.372 nan 8.210 nan 0.000 0.472 139 H N 0.599 119.685 119.070 0.027 0.000 2.505 139 H HA 0.836 5.393 4.556 0.001 0.000 0.338 139 H C -0.076 175.270 175.328 0.030 0.000 1.057 139 H CA -0.342 55.724 56.048 0.029 0.000 1.202 139 H CB 1.596 31.375 29.762 0.028 0.000 1.466 139 H HN 1.078 nan 8.280 nan 0.000 0.499 140 G N 0.894 109.786 108.800 0.152 0.000 2.317 140 G HA2 0.265 4.226 3.960 0.000 0.000 0.293 140 G HA3 0.265 4.226 3.960 0.000 0.000 0.293 140 G C -1.831 173.117 174.900 0.079 0.000 1.287 140 G CA -0.635 44.522 45.100 0.096 0.000 0.850 140 G HN 0.422 nan 8.290 nan 0.000 0.515 141 V N 0.589 120.539 119.914 0.060 0.000 2.495 141 V HA 0.654 4.774 4.120 0.000 0.000 0.298 141 V C -0.053 176.050 176.094 0.016 0.000 1.031 141 V CA -0.613 61.731 62.300 0.074 0.000 0.871 141 V CB 1.450 33.335 31.823 0.103 0.000 0.988 141 V HN 0.630 nan 8.190 nan 0.000 0.432 142 L N 6.028 127.228 121.223 -0.039 0.000 2.313 142 L HA 0.709 5.049 4.340 0.000 0.000 0.283 142 L C -0.887 175.922 176.870 -0.103 0.000 1.013 142 L CA -0.306 54.478 54.840 -0.095 0.000 0.816 142 L CB 1.583 43.558 42.059 -0.139 0.000 1.236 142 L HN 0.475 nan 8.230 nan 0.000 0.419 143 L N 2.781 123.964 121.223 -0.066 0.000 2.479 143 L HA 0.507 4.847 4.340 0.000 0.000 0.255 143 L C -0.775 176.055 176.870 -0.066 0.000 1.026 143 L CA -0.508 54.312 54.840 -0.034 0.000 0.842 143 L CB 2.482 44.538 42.059 -0.005 0.000 1.444 143 L HN 0.446 nan 8.230 nan 0.000 0.409 144 E N 0.765 120.941 120.200 -0.040 0.000 2.182 144 E HA 0.592 4.942 4.350 0.000 0.000 0.258 144 E C -1.826 174.736 176.600 -0.063 0.000 0.879 144 E CA -0.506 55.867 56.400 -0.044 0.000 0.754 144 E CB 1.745 31.446 29.700 0.001 0.000 1.162 144 E HN 0.345 nan 8.360 nan 0.000 0.419 145 V N 5.826 125.639 119.914 -0.168 0.000 2.417 145 V HA 0.308 4.429 4.120 0.000 0.000 0.291 145 V C 0.138 176.156 176.094 -0.126 0.000 1.024 145 V CA -0.539 61.517 62.300 -0.406 0.000 0.861 145 V CB 0.652 32.043 31.823 -0.720 0.000 0.985 145 V HN 0.907 nan 8.190 nan 0.000 0.436 146 F N 3.734 123.761 119.950 0.128 0.000 3.048 146 F HA -0.261 4.267 4.527 0.000 0.000 0.269 146 F C 1.690 177.530 175.800 0.067 0.000 0.960 146 F CA 0.733 58.801 58.000 0.112 0.000 0.909 146 F CB -1.099 37.943 39.000 0.070 0.000 0.837 146 F HN 0.972 nan 8.300 nan 0.000 0.768 147 G N -1.036 107.884 108.800 0.199 0.000 2.184 147 G HA2 -0.272 3.689 3.960 0.000 0.000 0.264 147 G HA3 -0.272 3.689 3.960 0.000 0.000 0.264 147 G C -0.112 174.840 174.900 0.087 0.000 0.975 147 G CA 0.101 45.280 45.100 0.131 0.000 0.642 147 G HN 0.644 nan 8.290 nan 0.000 0.536 148 V N 1.057 121.005 119.914 0.057 0.000 2.370 148 V HA 0.708 4.829 4.120 0.000 0.000 0.283 148 V C 1.130 177.163 176.094 -0.102 0.000 1.023 148 V CA -0.346 61.942 62.300 -0.020 0.000 0.857 148 V CB 1.469 33.268 31.823 -0.041 0.000 0.985 148 V HN 0.753 nan 8.190 nan 0.000 0.443 149 G N 3.923 112.654 108.800 -0.116 0.000 2.313 149 G HA2 0.415 4.375 3.960 0.000 0.000 0.250 149 G HA3 0.415 4.375 3.960 0.000 0.000 0.250 149 G C -0.536 174.258 174.900 -0.178 0.000 1.281 149 G CA 0.043 45.063 45.100 -0.133 0.000 0.917 149 G HN 0.555 nan 8.290 nan 0.000 0.501 150 V N 3.827 123.647 119.914 -0.157 0.000 2.604 150 V HA 0.431 4.551 4.120 0.000 0.000 0.305 150 V C -0.412 175.614 176.094 -0.112 0.000 1.043 150 V CA -0.889 61.312 62.300 -0.164 0.000 0.888 150 V CB 1.767 33.478 31.823 -0.187 0.000 0.995 150 V HN 0.691 nan 8.190 nan 0.000 0.429 151 L N 5.734 126.902 121.223 -0.091 0.000 2.298 151 L HA 0.640 4.980 4.340 0.000 0.000 0.284 151 L C -0.984 175.868 176.870 -0.030 0.000 1.013 151 L CA -0.241 54.570 54.840 -0.048 0.000 0.824 151 L CB 1.245 43.287 42.059 -0.028 0.000 1.221 151 L HN 0.553 nan 8.230 nan 0.000 0.418 152 L N 5.304 126.517 121.223 -0.017 0.000 2.257 152 L HA 0.600 4.940 4.340 0.000 0.000 0.290 152 L C 0.390 177.275 176.870 0.025 0.000 1.044 152 L CA 0.281 55.116 54.840 -0.009 0.000 0.810 152 L CB 1.213 43.266 42.059 -0.010 0.000 1.193 152 L HN 0.875 nan 8.230 nan 0.000 0.425 153 T N 0.742 115.319 114.554 0.039 0.000 2.949 153 T HA 1.008 5.359 4.350 0.000 0.000 0.287 153 T C -0.001 174.737 174.700 0.062 0.000 1.034 153 T CA -0.330 61.812 62.100 0.069 0.000 1.018 153 T CB 2.047 70.979 68.868 0.107 0.000 1.135 153 T HN 0.937 nan 8.240 nan 0.000 0.532 154 G N 0.280 109.122 108.800 0.069 0.000 2.352 154 G HA2 0.301 4.262 3.960 0.000 0.000 0.302 154 G HA3 0.301 4.262 3.960 0.000 0.000 0.302 154 G C -1.305 173.621 174.900 0.044 0.000 1.370 154 G CA -1.281 43.853 45.100 0.057 0.000 0.918 154 G HN 0.805 nan 8.290 nan 0.000 0.610 155 R N 0.034 120.554 120.500 0.033 0.000 2.643 155 R HA 0.414 4.755 4.340 0.000 0.000 0.270 155 R C 1.030 177.331 176.300 0.002 0.000 1.061 155 R CA 0.227 56.337 56.100 0.016 0.000 1.107 155 R CB 0.877 31.186 30.300 0.015 0.000 0.999 155 R HN 0.562 nan 8.270 nan 0.000 0.460 156 S N 1.030 116.718 115.700 -0.020 0.000 2.558 156 S HA 0.102 4.572 4.470 0.000 0.000 0.293 156 S C 0.533 175.122 174.600 -0.019 0.000 1.292 156 S CA 0.713 58.894 58.200 -0.033 0.000 1.063 156 S CB 0.194 63.356 63.200 -0.063 0.000 0.831 156 S HN 0.833 nan 8.310 nan 0.000 0.499 157 G N 4.083 112.874 108.800 -0.015 0.000 2.342 157 G HA2 -0.174 3.786 3.960 0.000 0.000 0.267 157 G HA3 -0.174 3.786 3.960 0.000 0.000 0.267 157 G C 0.250 175.145 174.900 -0.007 0.000 0.922 157 G CA 0.514 45.607 45.100 -0.012 0.000 1.342 157 G HN 1.591 nan 8.290 nan 0.000 0.430 158 I N -2.066 118.501 120.570 -0.005 0.000 4.620 158 I HA 0.564 4.734 4.170 0.000 0.000 0.347 158 I C 1.278 177.391 176.117 -0.007 0.000 1.302 158 I CA 0.271 61.570 61.300 -0.002 0.000 1.277 158 I CB 0.623 38.626 38.000 0.005 0.000 1.566 158 I HN 1.364 nan 8.210 nan 0.000 0.547 159 G N 1.974 110.766 108.800 -0.013 0.000 2.421 159 G HA2 -0.227 3.733 3.960 0.000 0.000 0.188 159 G HA3 -0.227 3.733 3.960 0.000 0.000 0.188 159 G C 0.857 175.741 174.900 -0.026 0.000 1.001 159 G CA 0.163 45.250 45.100 -0.022 0.000 0.693 159 G HN 0.259 nan 8.290 nan 0.000 0.479 160 K N 1.027 121.418 120.400 -0.015 0.000 2.052 160 K HA -0.157 4.163 4.320 0.000 0.000 0.215 160 K C 2.605 179.196 176.600 -0.016 0.000 1.053 160 K CA 2.056 58.337 56.287 -0.009 0.000 0.934 160 K CB -0.368 32.138 32.500 0.011 0.000 0.717 160 K HN 0.345 nan 8.250 nan 0.000 0.450 161 S N 1.027 116.717 115.700 -0.018 0.000 2.368 161 S HA -0.144 4.326 4.470 0.000 0.000 0.225 161 S C 1.842 176.384 174.600 -0.097 0.000 1.030 161 S CA 1.469 59.642 58.200 -0.045 0.000 0.999 161 S CB -0.185 62.990 63.200 -0.041 0.000 0.844 161 S HN 0.294 nan 8.310 nan 0.000 0.459 162 E N 0.427 120.580 120.200 -0.079 0.000 2.106 162 E HA -0.081 4.269 4.350 0.000 0.000 0.192 162 E C 2.221 178.759 176.600 -0.103 0.000 0.984 162 E CA 0.717 57.061 56.400 -0.094 0.000 0.806 162 E CB -0.594 29.067 29.700 -0.064 0.000 0.750 162 E HN 0.549 nan 8.360 nan 0.000 0.458 163 C N 0.606 119.859 119.300 -0.079 0.000 2.413 163 C HA -0.135 4.325 4.460 0.000 0.000 0.276 163 C C 2.760 177.695 174.990 -0.092 0.000 1.236 163 C CA 1.378 60.350 59.018 -0.077 0.000 1.735 163 C CB -1.063 26.640 27.740 -0.061 0.000 2.031 163 C HN 0.485 nan 8.230 nan 0.000 0.474 164 A N -0.082 122.684 122.820 -0.090 0.000 1.933 164 A HA -0.053 4.267 4.320 0.000 0.000 0.218 164 A C 2.027 179.502 177.584 -0.181 0.000 1.175 164 A CA 1.707 53.690 52.037 -0.089 0.000 0.628 164 A CB -0.683 18.292 19.000 -0.042 0.000 0.814 164 A HN 0.554 nan 8.150 nan 0.000 0.444 165 L N 0.370 121.444 121.223 -0.248 0.000 2.012 165 L HA -0.200 4.140 4.340 0.000 0.000 0.210 165 L C 2.002 178.697 176.870 -0.293 0.000 1.073 165 L CA 2.182 56.811 54.840 -0.352 0.000 0.748 165 L CB -0.856 41.004 42.059 -0.332 0.000 0.891 165 L HN 0.382 nan 8.230 nan 0.000 0.431 166 D N -0.767 119.521 120.400 -0.186 0.000 2.104 166 D HA -0.195 4.445 4.640 0.000 0.000 0.194 166 D C 2.400 178.641 176.300 -0.099 0.000 0.994 166 D CA 1.215 55.136 54.000 -0.132 0.000 0.830 166 D CB -0.185 40.562 40.800 -0.089 0.000 0.959 166 D HN 0.274 nan 8.370 nan 0.000 0.452 167 L N 0.260 121.441 121.223 -0.069 0.000 2.012 167 L HA -0.209 4.132 4.340 0.000 0.000 0.210 167 L C 2.515 179.392 176.870 0.011 0.000 1.073 167 L CA 0.588 55.447 54.840 0.032 0.000 0.748 167 L CB -0.347 41.710 42.059 -0.004 0.000 0.891 167 L HN -0.002 nan 8.230 nan 0.000 0.431 168 I N 0.434 120.960 120.570 -0.074 0.000 2.248 168 I HA -0.312 3.858 4.170 0.000 0.000 0.248 168 I C 1.836 177.875 176.117 -0.130 0.000 1.107 168 I CA 1.633 62.873 61.300 -0.100 0.000 1.373 168 I CB -0.588 37.302 38.000 -0.183 0.000 1.055 168 I HN 0.260 nan 8.210 nan 0.000 0.418 169 N N -0.141 118.461 118.700 -0.164 0.000 2.571 169 N HA -0.051 4.690 4.740 0.000 0.000 0.189 169 N C 0.806 176.253 175.510 -0.104 0.000 1.154 169 N CA 0.475 53.453 53.050 -0.120 0.000 0.907 169 N CB 0.048 38.464 38.487 -0.120 0.000 0.977 169 N HN 0.280 nan 8.380 nan 0.000 0.449 170 K N 0.206 120.519 120.400 -0.146 0.000 2.498 170 K HA 0.214 4.535 4.320 0.000 0.000 0.207 170 K C -0.371 175.991 176.600 -0.397 0.000 1.033 170 K CA -0.068 56.091 56.287 -0.214 0.000 1.138 170 K CB 0.132 32.522 32.500 -0.184 0.000 0.860 170 K HN 0.184 nan 8.250 nan 0.000 0.490 171 N N 0.617 119.153 118.700 -0.272 0.000 2.829 171 N HA -0.172 4.568 4.740 0.000 0.000 0.250 171 N C -0.717 174.619 175.510 -0.291 0.000 1.090 171 N CA 0.275 53.186 53.050 -0.232 0.000 0.781 171 N CB -1.031 37.350 38.487 -0.176 0.000 1.124 171 N HN 0.419 nan 8.380 nan 0.000 0.559 172 H N -0.127 118.878 119.070 -0.108 0.000 2.508 172 H HA 0.420 4.976 4.556 0.000 0.000 0.358 172 H C 0.124 175.424 175.328 -0.045 0.000 1.212 172 H CA -0.465 55.509 56.048 -0.123 0.000 1.356 172 H CB 0.662 30.303 29.762 -0.202 0.000 1.525 172 H HN -0.085 nan 8.280 nan 0.000 0.578 173 L N 1.661 122.953 121.223 0.115 0.000 2.325 173 L HA 0.211 4.551 4.340 0.000 0.000 0.279 173 L C -0.463 176.492 176.870 0.141 0.000 1.054 173 L CA -0.373 54.528 54.840 0.102 0.000 0.804 173 L CB 0.125 42.223 42.059 0.065 0.000 1.200 173 L HN 0.484 nan 8.230 nan 0.000 0.436 174 F N 2.283 122.229 119.950 -0.007 0.000 2.411 174 F HA 0.466 4.993 4.527 0.001 0.000 0.352 174 F C 0.496 176.293 175.800 -0.005 0.000 1.123 174 F CA -0.412 57.578 58.000 -0.015 0.000 1.044 174 F CB 1.217 40.205 39.000 -0.021 0.000 1.135 174 F HN 0.224 nan 8.300 nan 0.000 0.461 175 V N 4.225 123.736 119.914 -0.672 0.000 2.521 175 V HA 0.483 4.603 4.120 0.000 0.000 0.239 175 V C 1.013 176.587 176.094 -0.867 0.000 1.053 175 V CA 0.736 62.701 62.300 -0.560 0.000 1.073 175 V CB -0.334 31.319 31.823 -0.284 0.000 0.746 175 V HN 0.933 nan 8.190 nan 0.000 0.476 176 G N -0.612 107.514 108.800 -1.124 0.000 2.601 176 G HA2 0.521 4.482 3.960 0.000 0.000 0.291 176 G HA3 0.521 4.482 3.960 0.000 0.000 0.291 176 G C -2.525 172.210 174.900 -0.274 0.000 1.456 176 G CA -0.329 44.338 45.100 -0.721 0.000 0.804 176 G HN 0.137 nan 8.290 nan 0.000 0.499 177 D N -0.566 119.927 120.400 0.156 0.000 2.787 177 D HA 0.513 5.153 4.640 0.000 0.000 0.246 177 D C 0.630 177.035 176.300 0.176 0.000 1.150 177 D CA 0.415 54.586 54.000 0.285 0.000 0.864 177 D CB 2.104 43.163 40.800 0.433 0.000 1.481 177 D HN 0.541 nan 8.370 nan 0.000 0.509 178 D N 2.635 123.124 120.400 0.148 0.000 4.486 178 D HA -0.330 4.310 4.640 0.000 0.000 0.217 178 D C 0.167 176.586 176.300 0.199 0.000 0.900 178 D CA 2.286 56.386 54.000 0.166 0.000 2.015 178 D CB -1.117 39.763 40.800 0.134 0.000 1.125 178 D HN 0.545 nan 8.370 nan 0.000 0.408 179 A N 0.780 123.695 122.820 0.158 0.000 3.026 179 A HA 0.477 4.797 4.320 0.000 0.000 0.272 179 A C 0.745 178.365 177.584 0.060 0.000 1.782 179 A CA 0.230 52.338 52.037 0.118 0.000 1.451 179 A CB -1.279 17.785 19.000 0.107 0.000 1.081 179 A HN 0.489 nan 8.150 nan 0.000 0.611 180 I N -1.699 118.890 120.570 0.032 0.000 3.100 180 I HA 0.856 5.026 4.170 0.000 0.000 0.312 180 I C -0.184 175.932 176.117 -0.001 0.000 1.063 180 I CA -1.056 60.249 61.300 0.008 0.000 1.031 180 I CB 1.943 39.939 38.000 -0.006 0.000 1.243 180 I HN 0.511 nan 8.210 nan 0.000 0.483 181 E N 2.952 123.166 120.200 0.022 0.000 2.383 181 E HA 0.693 5.043 4.350 0.000 0.000 0.275 181 E C -1.311 175.341 176.600 0.086 0.000 0.918 181 E CA -0.952 55.479 56.400 0.051 0.000 0.764 181 E CB 2.877 32.622 29.700 0.074 0.000 1.252 181 E HN 0.810 nan 8.360 nan 0.000 0.449 182 I N -1.157 119.471 120.570 0.097 0.000 3.002 182 I HA 0.796 4.967 4.170 0.000 0.000 0.310 182 I C -1.431 174.811 176.117 0.208 0.000 1.087 182 I CA -1.331 60.007 61.300 0.063 0.000 1.017 182 I CB 2.042 40.037 38.000 -0.009 0.000 1.226 182 I HN 0.780 nan 8.210 nan 0.000 0.443 183 Y N 0.165 120.516 120.300 0.084 0.000 2.573 183 Y HA 0.564 5.114 4.550 0.000 0.000 0.328 183 Y C -1.362 174.628 175.900 0.150 0.000 1.170 183 Y CA -1.217 56.938 58.100 0.091 0.000 1.078 183 Y CB 0.877 39.381 38.460 0.073 0.000 1.341 183 Y HN 0.854 nan 8.280 nan 0.000 0.459 184 R N 3.141 123.812 120.500 0.286 0.000 2.312 184 R HA 0.693 5.034 4.340 0.000 0.000 0.311 184 R C -1.701 174.791 176.300 0.321 0.000 1.004 184 R CA -0.603 55.637 56.100 0.233 0.000 0.902 184 R CB 0.751 31.136 30.300 0.142 0.000 1.073 184 R HN 0.926 nan 8.270 nan 0.000 0.457 185 L N 6.461 127.904 121.223 0.367 0.000 2.337 185 L HA 0.342 4.682 4.340 0.000 0.000 0.269 185 L C 0.882 177.902 176.870 0.249 0.000 1.018 185 L CA -0.013 55.014 54.840 0.310 0.000 0.876 185 L CB 1.394 43.632 42.059 0.298 0.000 1.236 185 L HN 1.174 nan 8.230 nan 0.000 0.436 186 G N 3.651 112.551 108.800 0.167 0.000 2.950 186 G HA2 -0.375 3.585 3.960 0.000 0.000 0.299 186 G HA3 -0.375 3.585 3.960 0.000 0.000 0.299 186 G C 0.465 175.430 174.900 0.110 0.000 1.310 186 G CA 0.641 45.817 45.100 0.127 0.000 0.994 186 G HN 0.833 nan 8.290 nan 0.000 0.575 187 N N 0.017 118.782 118.700 0.108 0.000 2.170 187 N HA 0.322 5.062 4.740 0.000 0.000 0.222 187 N C 0.467 176.009 175.510 0.054 0.000 1.218 187 N CA -0.330 52.764 53.050 0.074 0.000 0.889 187 N CB 0.845 39.369 38.487 0.062 0.000 1.083 187 N HN 0.559 nan 8.380 nan 0.000 0.520 188 R N 0.717 121.259 120.500 0.071 0.000 2.711 188 R HA 0.446 4.786 4.340 0.000 0.000 0.284 188 R C -1.479 174.761 176.300 -0.100 0.000 0.968 188 R CA -0.906 55.157 56.100 -0.060 0.000 0.924 188 R CB 2.224 32.442 30.300 -0.137 0.000 1.162 188 R HN 0.016 nan 8.270 nan 0.000 0.465 189 L N 2.404 123.471 121.223 -0.261 0.000 2.309 189 L HA 0.533 4.874 4.340 0.000 0.000 0.282 189 L C -1.443 175.125 176.870 -0.503 0.000 1.036 189 L CA -0.043 54.660 54.840 -0.228 0.000 0.806 189 L CB 0.738 42.708 42.059 -0.149 0.000 1.220 189 L HN 0.440 nan 8.230 nan 0.000 0.429 190 F N 2.269 121.984 119.950 -0.392 0.000 2.579 190 F HA 0.826 5.353 4.527 0.000 0.000 0.324 190 F C 0.702 176.175 175.800 -0.544 0.000 1.058 190 F CA -0.462 57.244 58.000 -0.490 0.000 0.944 190 F CB 2.335 40.947 39.000 -0.646 0.000 1.245 190 F HN 0.548 nan 8.300 nan 0.000 0.477 191 G N 1.135 109.861 108.800 -0.124 0.000 2.638 191 G HA2 0.743 4.704 3.960 0.000 0.000 0.302 191 G HA3 0.743 4.704 3.960 0.000 0.000 0.302 191 G C -1.758 173.139 174.900 -0.005 0.000 1.365 191 G CA -0.925 44.124 45.100 -0.084 0.000 0.987 191 G HN 0.778 nan 8.290 nan 0.000 0.495 192 R N -0.039 120.484 120.500 0.038 0.000 2.795 192 R HA 0.831 5.171 4.340 0.000 0.000 0.268 192 R C -0.579 175.723 176.300 0.004 0.000 1.041 192 R CA -0.929 55.193 56.100 0.037 0.000 0.927 192 R CB 1.247 31.620 30.300 0.122 0.000 1.235 192 R HN 0.818 nan 8.270 nan 0.000 0.463 193 A N 1.291 124.095 122.820 -0.027 0.000 2.354 193 A HA 0.258 4.578 4.320 0.000 0.000 0.269 193 A C -0.189 177.408 177.584 0.022 0.000 1.109 193 A CA -0.538 51.484 52.037 -0.025 0.000 0.800 193 A CB 0.481 19.450 19.000 -0.053 0.000 1.045 193 A HN 0.670 nan 8.150 nan 0.000 0.489 194 Q N 0.370 120.191 119.800 0.034 0.000 2.392 194 Q HA 0.015 4.355 4.340 0.000 0.000 0.262 194 Q C 0.893 176.924 176.000 0.051 0.000 1.003 194 Q CA 0.035 55.862 55.803 0.040 0.000 0.888 194 Q CB 0.776 29.538 28.738 0.039 0.000 1.260 194 Q HN 0.940 nan 8.270 nan 0.000 0.435 195 E N 1.388 121.613 120.200 0.042 0.000 2.147 195 E HA -0.247 4.103 4.350 0.000 0.000 0.199 195 E C 1.554 178.202 176.600 0.080 0.000 1.005 195 E CA 1.314 57.745 56.400 0.051 0.000 0.810 195 E CB 0.173 29.892 29.700 0.031 0.000 0.736 195 E HN 0.535 nan 8.360 nan 0.000 0.460 196 V N 0.091 120.048 119.914 0.071 0.000 2.453 196 V HA -0.110 4.010 4.120 0.000 0.000 0.247 196 V C 2.073 178.247 176.094 0.133 0.000 1.048 196 V CA 1.788 64.134 62.300 0.076 0.000 1.049 196 V CB -0.076 31.772 31.823 0.041 0.000 0.672 196 V HN 0.424 nan 8.190 nan 0.000 0.457 197 A N -1.062 121.843 122.820 0.142 0.000 1.897 197 A HA -0.035 4.286 4.320 0.000 0.000 0.215 197 A C 1.640 179.408 177.584 0.307 0.000 1.181 197 A CA 1.655 53.815 52.037 0.205 0.000 0.620 197 A CB -0.331 18.752 19.000 0.138 0.000 0.821 197 A HN 0.613 nan 8.150 nan 0.000 0.443 198 K N -2.345 118.173 120.400 0.196 0.000 1.699 198 K HA -0.218 4.102 4.320 0.000 0.000 0.127 198 K C 0.271 176.899 176.600 0.046 0.000 1.157 198 K CA 2.129 58.487 56.287 0.118 0.000 0.341 198 K CB -0.717 31.879 32.500 0.160 0.000 0.645 198 K HN 0.269 nan 8.250 nan 0.000 0.848 199 K N 0.001 120.359 120.400 -0.070 0.000 2.478 199 K HA 0.258 4.578 4.320 0.000 0.000 0.205 199 K C -0.244 176.386 176.600 0.050 0.000 1.033 199 K CA 0.052 56.382 56.287 0.070 0.000 1.091 199 K CB 0.184 32.701 32.500 0.029 0.000 0.844 199 K HN 0.174 nan 8.250 nan 0.000 0.507 200 F N 1.160 121.208 119.950 0.162 0.000 2.406 200 F HA 0.330 4.858 4.527 0.000 0.000 0.327 200 F C 0.764 176.624 175.800 0.100 0.000 1.153 200 F CA -0.144 57.910 58.000 0.090 0.000 1.218 200 F CB 0.658 39.692 39.000 0.057 0.000 1.215 200 F HN -0.151 nan 8.300 nan 0.000 0.570 201 M N 1.930 121.651 119.600 0.201 0.000 2.465 201 M HA 0.279 4.759 4.480 0.000 0.000 0.284 201 M C -1.731 174.578 176.300 0.015 0.000 1.212 201 M CA -0.532 54.816 55.300 0.079 0.000 0.910 201 M CB 2.259 34.810 32.600 -0.081 0.000 1.725 201 M HN 0.707 nan 8.290 nan 0.000 0.477 202 E N 4.503 124.710 120.200 0.012 0.000 2.134 202 E HA 0.404 4.754 4.350 0.000 0.000 0.278 202 E C -1.587 174.993 176.600 -0.033 0.000 0.959 202 E CA -0.609 55.785 56.400 -0.010 0.000 0.783 202 E CB 1.125 30.827 29.700 0.004 0.000 1.095 202 E HN 0.586 nan 8.360 nan 0.000 0.399 203 I N 5.242 125.785 120.570 -0.045 0.000 2.390 203 I HA 0.232 4.402 4.170 0.000 0.000 0.283 203 I C 0.461 176.564 176.117 -0.022 0.000 1.016 203 I CA -0.645 60.630 61.300 -0.043 0.000 1.151 203 I CB 1.086 39.050 38.000 -0.060 0.000 1.293 203 I HN 0.623 nan 8.210 nan 0.000 0.458 204 R N 4.314 124.804 120.500 -0.017 0.000 2.494 204 R HA 0.161 4.501 4.340 0.000 0.000 0.291 204 R C 1.120 177.418 176.300 -0.004 0.000 0.953 204 R CA 1.557 57.651 56.100 -0.010 0.000 1.098 204 R CB 0.186 30.480 30.300 -0.010 0.000 0.911 204 R HN 0.977 nan 8.270 nan 0.000 0.407 205 G N 2.923 111.723 108.800 0.000 0.000 2.213 205 G HA2 -0.269 3.691 3.960 0.000 0.000 0.236 205 G HA3 -0.269 3.691 3.960 0.000 0.000 0.236 205 G C 0.195 175.102 174.900 0.013 0.000 0.991 205 G CA 0.163 45.267 45.100 0.006 0.000 0.629 205 G HN 0.549 nan 8.290 nan 0.000 0.517 206 L N -0.417 120.813 121.223 0.011 0.000 2.663 206 L HA 0.660 5.000 4.340 0.000 0.000 0.218 206 L C 1.752 178.633 176.870 0.018 0.000 1.043 206 L CA 2.515 57.368 54.840 0.023 0.000 0.876 206 L CB 0.410 42.484 42.059 0.026 0.000 1.263 206 L HN 1.701 nan 8.230 nan 0.000 0.486 207 G N -0.136 108.664 108.800 0.001 0.000 2.443 207 G HA2 -0.116 3.844 3.960 0.000 0.000 0.209 207 G HA3 -0.116 3.844 3.960 0.000 0.000 0.209 207 G C -0.684 174.209 174.900 -0.013 0.000 1.176 207 G CA -0.359 44.740 45.100 -0.002 0.000 1.074 207 G HN -0.039 nan 8.290 nan 0.000 0.577 208 I N 1.111 121.680 120.570 -0.002 0.000 2.416 208 I HA 0.526 4.697 4.170 0.000 0.000 0.288 208 I C 0.228 176.351 176.117 0.010 0.000 1.051 208 I CA -0.274 61.032 61.300 0.009 0.000 1.375 208 I CB 0.541 38.539 38.000 -0.002 0.000 1.407 208 I HN 0.413 nan 8.210 nan 0.000 0.516 209 I N 6.360 126.887 120.570 -0.071 0.000 2.603 209 I HA 0.283 4.453 4.170 0.000 0.000 0.300 209 I C 0.501 176.514 176.117 -0.173 0.000 1.017 209 I CA -0.429 60.661 61.300 -0.349 0.000 1.098 209 I CB 1.584 39.123 38.000 -0.768 0.000 1.279 209 I HN 0.465 nan 8.210 nan 0.000 0.437 210 N N 4.480 123.099 118.700 -0.135 0.000 2.678 210 N HA 0.194 4.934 4.740 0.000 0.000 0.231 210 N C 0.829 176.340 175.510 0.003 0.000 1.038 210 N CA -0.220 52.808 53.050 -0.037 0.000 0.932 210 N CB 0.834 39.358 38.487 0.062 0.000 1.176 210 N HN 0.436 nan 8.380 nan 0.000 0.511 211 V N 2.698 122.564 119.914 -0.081 0.000 2.363 211 V HA -0.294 3.827 4.120 0.000 0.000 0.254 211 V C 2.207 178.395 176.094 0.156 0.000 1.074 211 V CA 1.811 64.130 62.300 0.032 0.000 1.069 211 V CB -0.559 31.175 31.823 -0.148 0.000 0.659 211 V HN 0.737 nan 8.190 nan 0.000 0.455 212 E N -0.373 119.877 120.200 0.084 0.000 2.031 212 E HA -0.203 4.148 4.350 0.000 0.000 0.193 212 E C 2.459 179.107 176.600 0.080 0.000 0.994 212 E CA 0.965 57.409 56.400 0.073 0.000 0.800 212 E CB -0.025 29.677 29.700 0.003 0.000 0.752 212 E HN 0.367 nan 8.360 nan 0.000 0.447 213 R N -0.531 120.028 120.500 0.098 0.000 2.236 213 R HA -0.033 4.307 4.340 0.000 0.000 0.208 213 R C 1.839 178.154 176.300 0.024 0.000 1.036 213 R CA 0.599 56.742 56.100 0.071 0.000 1.001 213 R CB -0.236 30.119 30.300 0.092 0.000 0.896 213 R HN 0.218 nan 8.270 nan 0.000 0.464 214 F N -1.189 118.671 119.950 -0.151 0.000 2.188 214 F HA 0.002 4.529 4.527 0.000 0.000 0.289 214 F C 1.177 176.577 175.800 -0.666 0.000 1.082 214 F CA 0.966 58.729 58.000 -0.396 0.000 1.282 214 F CB -0.156 38.629 39.000 -0.359 0.000 1.060 214 F HN -0.089 nan 8.300 nan 0.000 0.493 215 Y N -0.526 119.865 120.300 0.152 0.000 2.557 215 Y HA 0.510 5.060 4.550 0.000 0.000 0.247 215 Y C 0.678 176.599 175.900 0.034 0.000 1.164 215 Y CA -0.130 58.008 58.100 0.063 0.000 1.218 215 Y CB 0.499 38.983 38.460 0.040 0.000 1.210 215 Y HN 0.028 nan 8.280 nan 0.000 0.529 216 G N 0.678 109.548 108.800 0.117 0.000 2.911 216 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 216 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 216 G C -0.027 174.921 174.900 0.081 0.000 1.136 216 G CA -0.411 44.735 45.100 0.078 0.000 0.764 216 G HN 0.214 nan 8.290 nan 0.000 0.626 217 L N 1.325 122.579 121.223 0.052 0.000 2.127 217 L HA -0.121 4.219 4.340 0.000 0.000 0.211 217 L C 2.990 179.890 176.870 0.050 0.000 1.089 217 L CA 3.075 57.943 54.840 0.046 0.000 0.757 217 L CB -0.377 41.698 42.059 0.027 0.000 0.899 217 L HN 0.874 nan 8.230 nan 0.000 0.434 218 Q N 0.560 120.388 119.800 0.047 0.000 2.226 218 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 218 Q C 1.651 177.682 176.000 0.051 0.000 0.975 218 Q CA 2.067 57.895 55.803 0.042 0.000 0.866 218 Q CB -0.948 27.809 28.738 0.033 0.000 0.915 218 Q HN 0.758 nan 8.270 nan 0.000 0.440 219 I N 0.131 120.743 120.570 0.070 0.000 3.858 219 I HA 0.248 4.418 4.170 0.000 0.000 0.325 219 I C 0.080 176.269 176.117 0.121 0.000 1.403 219 I CA -0.327 61.020 61.300 0.079 0.000 1.169 219 I CB 0.131 38.172 38.000 0.069 0.000 1.077 219 I HN 0.012 nan 8.210 nan 0.000 0.403 220 T N -1.503 113.116 114.554 0.109 0.000 2.912 220 T HA 0.690 5.040 4.350 0.000 0.000 0.288 220 T C -0.607 174.126 174.700 0.055 0.000 1.030 220 T CA -0.786 61.384 62.100 0.117 0.000 1.020 220 T CB 2.541 71.479 68.868 0.117 0.000 1.056 220 T HN 0.284 nan 8.240 nan 0.000 0.480 221 K N 0.806 121.216 120.400 0.017 0.000 2.498 221 K HA 0.305 4.626 4.320 0.000 0.000 0.254 221 K C 0.654 177.242 176.600 -0.019 0.000 0.933 221 K CA -0.759 55.532 56.287 0.008 0.000 0.806 221 K CB 2.007 34.515 32.500 0.015 0.000 1.301 221 K HN 0.508 nan 8.250 nan 0.000 0.432 222 Q N 1.422 121.224 119.800 0.003 0.000 2.083 222 Q HA -0.010 4.330 4.340 0.000 0.000 0.198 222 Q C 0.398 176.409 176.000 0.019 0.000 0.969 222 Q CA 1.314 57.119 55.803 0.004 0.000 0.838 222 Q CB 0.245 28.996 28.738 0.021 0.000 0.900 222 Q HN 0.453 nan 8.270 nan 0.000 0.436 223 R N -0.684 119.843 120.500 0.045 0.000 2.837 223 R HA 0.484 4.824 4.340 0.000 0.000 0.271 223 R C -1.305 175.054 176.300 0.098 0.000 0.993 223 R CA -0.130 56.020 56.100 0.085 0.000 0.931 223 R CB 2.151 32.521 30.300 0.116 0.000 1.206 223 R HN -0.057 nan 8.270 nan 0.000 0.474 224 T N 0.433 115.064 114.554 0.128 0.000 2.932 224 T HA 0.144 4.494 4.350 0.000 0.000 0.318 224 T C -1.747 172.986 174.700 0.054 0.000 1.265 224 T CA -0.615 61.538 62.100 0.089 0.000 1.036 224 T CB 1.510 70.374 68.868 -0.007 0.000 1.209 224 T HN 0.651 nan 8.240 nan 0.000 0.484 225 E N 4.286 124.431 120.200 -0.090 0.000 2.089 225 E HA 0.348 4.698 4.350 0.000 0.000 0.284 225 E C -0.248 176.157 176.600 -0.325 0.000 1.023 225 E CA -0.447 55.649 56.400 -0.506 0.000 0.819 225 E CB 0.372 29.741 29.700 -0.551 0.000 1.076 225 E HN 0.548 nan 8.360 nan 0.000 0.396 226 I N 4.869 125.245 120.570 -0.323 0.000 2.517 226 I HA -0.056 4.114 4.170 0.000 0.000 0.285 226 I C 1.117 177.109 176.117 -0.208 0.000 1.106 226 I CA 0.590 61.759 61.300 -0.218 0.000 1.402 226 I CB 0.702 38.599 38.000 -0.172 0.000 1.399 226 I HN 0.659 nan 8.210 nan 0.000 0.535 227 Q N 5.623 125.297 119.800 -0.211 0.000 2.179 227 Q HA 0.393 4.733 4.340 0.000 0.000 0.244 227 Q C -0.299 175.521 176.000 -0.300 0.000 0.808 227 Q CA 0.009 55.691 55.803 -0.201 0.000 0.955 227 Q CB 1.759 30.388 28.738 -0.182 0.000 1.141 227 Q HN 0.606 nan 8.270 nan 0.000 0.485 228 L N 0.833 121.864 121.223 -0.319 0.000 2.409 228 L HA 0.618 4.959 4.340 0.000 0.000 0.262 228 L C -1.733 175.066 176.870 -0.119 0.000 0.992 228 L CA -0.724 53.946 54.840 -0.284 0.000 0.817 228 L CB 2.549 44.294 42.059 -0.523 0.000 1.350 228 L HN 0.015 nan 8.230 nan 0.000 0.411 229 M N 4.573 124.171 119.600 -0.004 0.000 2.326 229 M HA 0.581 5.061 4.480 0.000 0.000 0.306 229 M C -1.996 174.269 176.300 -0.058 0.000 1.054 229 M CA -0.629 54.691 55.300 0.034 0.000 0.922 229 M CB 1.822 34.545 32.600 0.206 0.000 1.632 229 M HN 0.360 nan 8.290 nan 0.000 0.436 230 V N 5.116 124.974 119.914 -0.092 0.000 2.409 230 V HA 0.340 4.461 4.120 0.000 0.000 0.290 230 V C -0.403 175.624 176.094 -0.113 0.000 1.017 230 V CA -0.819 61.385 62.300 -0.161 0.000 0.841 230 V CB 1.571 33.306 31.823 -0.148 0.000 1.003 230 V HN 0.883 nan 8.190 nan 0.000 0.426 231 N N 5.288 123.889 118.700 -0.166 0.000 2.414 231 N HA 0.282 5.023 4.740 0.000 0.000 0.256 231 N C -1.083 174.432 175.510 0.008 0.000 1.029 231 N CA -0.746 52.304 53.050 0.001 0.000 0.948 231 N CB 0.884 39.458 38.487 0.144 0.000 1.102 231 N HN 0.402 nan 8.380 nan 0.000 0.496 232 L N 5.091 126.327 121.223 0.022 0.000 2.265 232 L HA 0.367 4.707 4.340 0.000 0.000 0.288 232 L C 0.210 177.115 176.870 0.057 0.000 1.058 232 L CA -0.320 54.535 54.840 0.024 0.000 0.809 232 L CB 0.839 42.900 42.059 0.004 0.000 1.179 232 L HN 0.448 nan 8.230 nan 0.000 0.429 233 L N 2.878 124.154 121.223 0.088 0.000 2.275 233 L HA 0.339 4.679 4.340 0.000 0.000 0.288 233 L C 0.876 177.797 176.870 0.085 0.000 1.046 233 L CA -0.300 54.606 54.840 0.109 0.000 0.805 233 L CB 1.500 43.671 42.059 0.186 0.000 1.193 233 L HN 0.650 nan 8.230 nan 0.000 0.426 234 S N 2.895 118.633 115.700 0.063 0.000 2.587 234 S HA 0.298 4.768 4.470 0.000 0.000 0.260 234 S C 0.417 175.051 174.600 0.057 0.000 1.353 234 S CA -0.730 57.498 58.200 0.046 0.000 0.995 234 S CB 0.596 63.815 63.200 0.033 0.000 0.912 234 S HN 0.339 nan 8.310 nan 0.000 0.568 243 F N 1.043 121.003 119.950 0.018 0.000 2.579 243 F HA 0.625 5.152 4.527 0.000 0.000 0.324 243 F C 0.518 176.328 175.800 0.016 0.000 1.058 243 F CA -1.093 56.919 58.000 0.021 0.000 0.944 243 F CB 1.537 40.547 39.000 0.017 0.000 1.245 243 F HN 0.917 nan 8.300 nan 0.000 0.477 244 E N -0.426 119.898 120.200 0.206 0.000 2.373 244 E HA 0.482 4.832 4.350 0.000 0.000 0.267 244 E C 0.526 177.183 176.600 0.096 0.000 1.032 244 E CA -0.453 56.016 56.400 0.114 0.000 0.889 244 E CB 0.980 30.733 29.700 0.088 0.000 0.984 244 E HN 0.813 nan 8.360 nan 0.000 0.425 245 R N 3.270 123.803 120.500 0.056 0.000 2.300 245 R HA 0.262 4.602 4.340 0.000 0.000 0.199 245 R C 0.679 176.971 176.300 -0.014 0.000 0.920 245 R CA 0.531 56.642 56.100 0.018 0.000 1.046 245 R CB -0.379 29.929 30.300 0.014 0.000 0.984 245 R HN 0.571 nan 8.270 nan 0.000 0.493 246 L N -2.275 118.954 121.223 0.010 0.000 2.279 246 L HA 0.732 5.072 4.340 0.000 0.000 0.262 246 L C 0.881 177.761 176.870 0.016 0.000 1.019 246 L CA -0.990 53.852 54.840 0.002 0.000 0.823 246 L CB 2.697 44.770 42.059 0.024 0.000 1.358 246 L HN 0.162 nan 8.230 nan 0.000 0.432 247 G N -1.641 107.166 108.800 0.012 0.000 4.100 247 G HA2 0.095 4.055 3.960 0.000 0.000 0.294 247 G HA3 0.095 4.055 3.960 0.000 0.000 0.294 247 G C 0.878 175.783 174.900 0.008 0.000 1.040 247 G CA 0.532 45.644 45.100 0.020 0.000 0.829 247 G HN 0.673 nan 8.290 nan 0.000 0.505 248 T N -1.171 113.387 114.554 0.007 0.000 2.737 248 T HA -0.001 4.349 4.350 0.000 0.000 0.265 248 T C 0.811 175.509 174.700 -0.003 0.000 1.038 248 T CA 0.648 62.747 62.100 -0.001 0.000 1.144 248 T CB -0.037 68.835 68.868 0.007 0.000 0.866 248 T HN 0.326 nan 8.240 nan 0.000 0.434 249 E N 2.656 122.857 120.200 0.003 0.000 2.052 249 E HA 0.385 4.735 4.350 0.000 0.000 0.283 249 E C -0.418 176.179 176.600 -0.005 0.000 1.071 249 E CA -0.486 55.914 56.400 0.001 0.000 0.851 249 E CB 0.516 30.219 29.700 0.006 0.000 1.066 249 E HN 0.586 nan 8.360 nan 0.000 0.396 250 L N 1.147 122.365 121.223 -0.007 0.000 2.325 250 L HA 0.402 4.742 4.340 0.000 0.000 0.284 250 L C -0.037 176.826 176.870 -0.012 0.000 1.089 250 L CA -0.769 54.059 54.840 -0.020 0.000 0.836 250 L CB 0.157 42.222 42.059 0.010 0.000 1.184 250 L HN 0.130 nan 8.230 nan 0.000 0.444 251 K N 3.719 124.103 120.400 -0.028 0.000 2.219 251 K HA 0.449 4.769 4.320 0.000 0.000 0.258 251 K C -0.496 176.142 176.600 0.064 0.000 1.008 251 K CA -0.422 55.884 56.287 0.032 0.000 0.928 251 K CB 0.906 33.475 32.500 0.115 0.000 0.983 251 K HN 0.626 nan 8.250 nan 0.000 0.484 252 K N 1.105 121.543 120.400 0.064 0.000 2.495 252 K HA 0.281 4.601 4.320 0.000 0.000 0.268 252 K C -1.350 175.240 176.600 -0.018 0.000 1.008 252 K CA -0.917 55.410 56.287 0.067 0.000 0.882 252 K CB 2.263 34.790 32.500 0.044 0.000 1.443 252 K HN 0.472 nan 8.250 nan 0.000 0.447 253 Q N 1.711 121.501 119.800 -0.018 0.000 2.444 253 Q HA 0.165 4.505 4.340 0.000 0.000 0.239 253 Q C -1.489 174.481 176.000 -0.049 0.000 0.853 253 Q CA -0.518 55.211 55.803 -0.123 0.000 0.856 253 Q CB 1.546 30.098 28.738 -0.310 0.000 1.413 253 Q HN 0.522 nan 8.270 nan 0.000 0.437 254 R N 2.525 122.995 120.500 -0.050 0.000 2.697 254 R HA 0.305 4.645 4.340 0.000 0.000 0.265 254 R C -1.327 174.960 176.300 -0.022 0.000 1.009 254 R CA 0.380 56.465 56.100 -0.025 0.000 1.099 254 R CB 0.417 30.702 30.300 -0.026 0.000 0.965 254 R HN 0.591 nan 8.270 nan 0.000 0.428 255 L N 5.316 126.534 121.223 -0.007 0.000 2.737 255 L HA 0.180 4.520 4.340 0.000 0.000 0.261 255 L C -1.037 175.835 176.870 0.004 0.000 0.949 255 L CA -0.290 54.548 54.840 -0.003 0.000 0.952 255 L CB 1.459 43.518 42.059 -0.001 0.000 1.337 255 L HN 0.808 nan 8.230 nan 0.000 0.430 256 L N 5.666 126.895 121.223 0.010 0.000 3.843 256 L HA -0.115 4.225 4.340 0.000 0.000 0.411 256 L C 1.201 178.087 176.870 0.026 0.000 1.205 256 L CA 1.778 56.632 54.840 0.023 0.000 0.945 256 L CB -1.241 40.838 42.059 0.033 0.000 1.929 256 L HN 1.212 nan 8.230 nan 0.000 0.934 257 G N -2.786 106.025 108.800 0.018 0.000 2.179 257 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 257 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 257 G C 0.240 175.151 174.900 0.018 0.000 0.977 257 G CA 0.053 45.165 45.100 0.020 0.000 0.641 257 G HN 0.710 nan 8.290 nan 0.000 0.533 258 V N 1.338 121.259 119.914 0.013 0.000 2.384 258 V HA 0.494 4.615 4.120 0.000 0.000 0.287 258 V C -0.479 175.621 176.094 0.010 0.000 1.020 258 V CA -0.980 61.325 62.300 0.009 0.000 0.850 258 V CB 1.737 33.555 31.823 -0.008 0.000 0.987 258 V HN 0.198 nan 8.190 nan 0.000 0.436 259 D N 4.777 125.190 120.400 0.021 0.000 2.317 259 D HA 0.526 5.167 4.640 0.000 0.000 0.252 259 D C -0.279 176.053 176.300 0.053 0.000 1.174 259 D CA 0.232 54.250 54.000 0.030 0.000 0.866 259 D CB 1.154 41.974 40.800 0.033 0.000 1.127 259 D HN 0.342 nan 8.370 nan 0.000 0.467 260 L N 1.044 122.302 121.223 0.059 0.000 2.322 260 L HA 0.414 4.754 4.340 0.000 0.000 0.269 260 L C 0.590 177.537 176.870 0.130 0.000 1.012 260 L CA -1.009 53.878 54.840 0.078 0.000 0.815 260 L CB 1.602 43.689 42.059 0.047 0.000 1.295 260 L HN 0.136 nan 8.230 nan 0.000 0.438 261 S N 1.041 116.833 115.700 0.153 0.000 2.533 261 S HA 0.277 4.747 4.470 0.000 0.000 0.282 261 S C -0.668 174.024 174.600 0.153 0.000 1.304 261 S CA -0.119 58.188 58.200 0.178 0.000 1.063 261 S CB 0.117 63.514 63.200 0.329 0.000 0.881 261 S HN 0.296 nan 8.310 nan 0.000 0.493 262 F N 3.678 123.565 119.950 -0.106 0.000 2.469 262 F HA 0.623 5.151 4.527 0.001 0.000 0.332 262 F C -1.064 174.590 175.800 -0.242 0.000 1.103 262 F CA -0.928 57.020 58.000 -0.086 0.000 0.979 262 F CB 0.796 39.766 39.000 -0.050 0.000 1.137 262 F HN 0.502 nan 8.300 nan 0.000 0.463 263 Y N 2.654 122.489 120.300 -0.775 0.000 2.545 263 Y HA 0.481 5.031 4.550 0.001 0.000 0.348 263 Y C -0.865 174.534 175.900 -0.835 0.000 1.002 263 Y CA -0.984 56.791 58.100 -0.542 0.000 1.039 263 Y CB 2.199 40.486 38.460 -0.288 0.000 1.271 263 Y HN 0.549 nan 8.280 nan 0.000 0.467 264 E N 3.004 123.087 120.200 -0.195 0.000 2.317 264 E HA 0.539 4.890 4.350 0.000 0.000 0.270 264 E C -1.920 174.749 176.600 0.115 0.000 0.899 264 E CA -0.611 55.743 56.400 -0.076 0.000 0.814 264 E CB 1.155 30.901 29.700 0.076 0.000 1.296 264 E HN 0.568 nan 8.360 nan 0.000 0.404 265 I N 1.585 122.178 120.570 0.038 0.000 2.689 265 I HA 0.729 4.899 4.170 0.000 0.000 0.299 265 I C -2.767 173.322 176.117 -0.048 0.000 1.059 265 I CA -2.590 58.668 61.300 -0.070 0.000 1.055 265 I CB 1.977 39.898 38.000 -0.132 0.000 1.243 265 I HN 0.197 nan 8.210 nan 0.000 0.425 266 P HA 0.360 nan 4.420 nan 0.000 0.278 266 P C -0.753 176.505 177.300 -0.070 0.000 1.238 266 P CA -0.096 62.964 63.100 -0.067 0.000 0.794 266 P CB 1.366 32.962 31.700 -0.174 0.000 0.955 267 I N 2.255 122.817 120.570 -0.012 0.000 2.297 267 I HA 0.136 4.306 4.170 0.000 0.000 0.291 267 I C 0.613 176.719 176.117 -0.019 0.000 1.033 267 I CA -0.074 61.212 61.300 -0.023 0.000 1.253 267 I CB 0.768 38.764 38.000 -0.006 0.000 1.396 267 I HN 0.344 nan 8.210 nan 0.000 0.476 268 S N 7.625 123.303 115.700 -0.036 0.000 2.473 268 S HA 0.595 5.066 4.470 0.000 0.000 0.307 268 S C -2.455 172.131 174.600 -0.024 0.000 1.094 268 S CA -1.637 56.547 58.200 -0.027 0.000 1.070 268 S CB 1.596 64.772 63.200 -0.041 0.000 1.019 268 S HN 0.347 nan 8.310 nan 0.000 0.480 269 P HA 0.201 nan 4.420 nan 0.000 0.265 269 P C 1.193 178.483 177.300 -0.015 0.000 1.187 269 P CA 1.248 64.340 63.100 -0.013 0.000 0.766 269 P CB 0.168 31.864 31.700 -0.007 0.000 0.820 270 G N 2.211 111.002 108.800 -0.015 0.000 2.396 270 G HA2 -0.303 3.657 3.960 0.000 0.000 0.242 270 G HA3 -0.303 3.657 3.960 0.000 0.000 0.242 270 G C 0.443 175.331 174.900 -0.020 0.000 1.069 270 G CA 0.432 45.523 45.100 -0.015 0.000 0.633 270 G HN 0.840 nan 8.290 nan 0.000 0.517 271 R N 1.483 121.967 120.500 -0.026 0.000 2.441 271 R HA 0.543 4.883 4.340 0.000 0.000 0.284 271 R C -0.040 176.239 176.300 -0.035 0.000 1.070 271 R CA -0.374 55.706 56.100 -0.033 0.000 1.047 271 R CB 0.299 30.574 30.300 -0.043 0.000 1.016 271 R HN 0.257 nan 8.270 nan 0.000 0.477 272 K N 3.162 123.541 120.400 -0.036 0.000 2.250 272 K HA 0.111 4.431 4.320 0.000 0.000 0.285 272 K C 0.611 177.182 176.600 -0.048 0.000 1.097 272 K CA -0.286 55.978 56.287 -0.038 0.000 0.913 272 K CB 1.260 33.740 32.500 -0.032 0.000 1.179 272 K HN 0.652 nan 8.250 nan 0.000 0.462 273 T N 0.728 115.251 114.554 -0.052 0.000 2.665 273 T HA -0.248 4.102 4.350 0.000 0.000 0.268 273 T C 2.113 176.769 174.700 -0.073 0.000 1.035 273 T CA 2.239 64.301 62.100 -0.063 0.000 1.151 273 T CB -0.209 68.624 68.868 -0.057 0.000 0.862 273 T HN 0.727 nan 8.240 nan 0.000 0.438 274 S N 2.178 117.837 115.700 -0.069 0.000 2.392 274 S HA -0.238 4.232 4.470 0.000 0.000 0.232 274 S C 1.828 176.382 174.600 -0.077 0.000 1.041 274 S CA 1.437 59.591 58.200 -0.077 0.000 1.026 274 S CB -0.572 62.590 63.200 -0.063 0.000 0.845 274 S HN 0.664 nan 8.310 nan 0.000 0.465 275 E N 0.621 120.788 120.200 -0.055 0.000 2.274 275 E HA 0.026 4.376 4.350 0.000 0.000 0.194 275 E C 1.795 178.362 176.600 -0.056 0.000 0.996 275 E CA 0.669 57.046 56.400 -0.038 0.000 0.840 275 E CB -0.174 29.513 29.700 -0.021 0.000 0.772 275 E HN 0.505 nan 8.360 nan 0.000 0.491 276 I N 1.039 121.560 120.570 -0.081 0.000 2.500 276 I HA -0.162 4.008 4.170 0.000 0.000 0.252 276 I C 2.204 178.233 176.117 -0.146 0.000 1.142 276 I CA 0.693 61.929 61.300 -0.105 0.000 1.451 276 I CB -0.618 37.314 38.000 -0.113 0.000 1.093 276 I HN 0.115 nan 8.210 nan 0.000 0.430 277 I N 1.201 121.680 120.570 -0.152 0.000 2.226 277 I HA -0.221 3.949 4.170 0.000 0.000 0.245 277 I C 2.451 178.442 176.117 -0.209 0.000 1.100 277 I CA 1.341 62.522 61.300 -0.199 0.000 1.374 277 I CB -1.151 36.738 38.000 -0.185 0.000 1.057 277 I HN 0.312 nan 8.210 nan 0.000 0.413 278 E N 0.192 120.298 120.200 -0.158 0.000 2.077 278 E HA -0.189 4.162 4.350 0.000 0.000 0.193 278 E C 2.333 178.939 176.600 0.010 0.000 0.989 278 E CA 1.476 57.827 56.400 -0.080 0.000 0.800 278 E CB -0.165 29.549 29.700 0.022 0.000 0.746 278 E HN 0.270 nan 8.360 nan 0.000 0.452 279 S N 0.216 115.895 115.700 -0.036 0.000 2.383 279 S HA -0.192 4.278 4.470 0.000 0.000 0.229 279 S C 2.047 176.582 174.600 -0.109 0.000 1.030 279 S CA 1.151 59.327 58.200 -0.039 0.000 1.002 279 S CB -0.147 63.021 63.200 -0.053 0.000 0.829 279 S HN 0.366 nan 8.310 nan 0.000 0.467 280 A N 0.483 123.145 122.820 -0.264 0.000 1.930 280 A HA -0.002 4.318 4.320 0.000 0.000 0.217 280 A C 2.279 179.643 177.584 -0.366 0.000 1.175 280 A CA 1.615 53.298 52.037 -0.590 0.000 0.627 280 A CB -0.824 17.584 19.000 -0.987 0.000 0.815 280 A HN 0.431 nan 8.150 nan 0.000 0.443 281 V N 0.279 120.087 119.914 -0.176 0.000 2.358 281 V HA -0.261 3.860 4.120 0.000 0.000 0.246 281 V C 2.416 178.608 176.094 0.165 0.000 1.047 281 V CA 1.961 64.272 62.300 0.018 0.000 1.035 281 V CB -0.675 31.184 31.823 0.061 0.000 0.658 281 V HN 0.571 nan 8.190 nan 0.000 0.452 282 I N 0.486 121.121 120.570 0.109 0.000 2.142 282 I HA -0.284 3.886 4.170 0.000 0.000 0.240 282 I C 2.417 178.589 176.117 0.091 0.000 1.078 282 I CA 2.303 63.642 61.300 0.065 0.000 1.343 282 I CB -0.536 37.478 38.000 0.024 0.000 1.046 282 I HN 0.399 nan 8.210 nan 0.000 0.405 283 D N 0.792 121.250 120.400 0.097 0.000 2.116 283 D HA -0.299 4.341 4.640 0.000 0.000 0.193 283 D C 2.079 178.511 176.300 0.221 0.000 0.998 283 D CA 1.525 55.620 54.000 0.157 0.000 0.836 283 D CB -0.190 40.713 40.800 0.172 0.000 0.951 283 D HN 0.287 nan 8.370 nan 0.000 0.449 284 F N 1.200 121.209 119.950 0.099 0.000 2.069 284 F HA -0.128 4.399 4.527 0.000 0.000 0.298 284 F C 2.087 177.882 175.800 -0.008 0.000 1.113 284 F CA 1.653 59.702 58.000 0.083 0.000 1.214 284 F CB -0.220 38.796 39.000 0.027 0.000 0.978 284 F HN -0.138 nan 8.300 nan 0.000 0.474 285 K N -0.223 120.161 120.400 -0.026 0.000 2.097 285 K HA -0.162 4.158 4.320 0.000 0.000 0.206 285 K C 1.948 178.505 176.600 -0.073 0.000 1.049 285 K CA 1.272 57.480 56.287 -0.132 0.000 0.933 285 K CB -0.469 32.051 32.500 0.034 0.000 0.717 285 K HN 0.245 nan 8.250 nan 0.000 0.442 286 L N 1.876 123.109 121.223 0.015 0.000 2.005 286 L HA -0.162 4.178 4.340 0.000 0.000 0.207 286 L C 1.893 178.826 176.870 0.105 0.000 1.072 286 L CA 1.809 56.701 54.840 0.087 0.000 0.744 286 L CB -0.379 41.778 42.059 0.163 0.000 0.895 286 L HN 0.016 nan 8.230 nan 0.000 0.433 287 K N -1.534 118.914 120.400 0.080 0.000 2.063 287 K HA -0.181 4.139 4.320 0.000 0.000 0.208 287 K C 2.025 178.664 176.600 0.064 0.000 1.048 287 K CA 1.479 57.810 56.287 0.072 0.000 0.928 287 K CB -0.284 32.275 32.500 0.098 0.000 0.713 287 K HN 0.522 nan 8.250 nan 0.000 0.442 288 H N -0.545 118.401 119.070 -0.207 0.000 2.524 288 H HA -0.028 4.529 4.556 0.000 0.000 0.282 288 H C 2.077 177.336 175.328 -0.115 0.000 1.016 288 H CA 1.115 57.035 56.048 -0.214 0.000 1.270 288 H CB 0.347 29.875 29.762 -0.389 0.000 1.394 288 H HN 0.262 nan 8.280 nan 0.000 0.568 289 S N -1.126 114.596 115.700 0.037 0.000 2.528 289 S HA 0.149 4.620 4.470 0.000 0.000 0.219 289 S C 1.666 176.287 174.600 0.034 0.000 0.985 289 S CA 0.529 58.745 58.200 0.027 0.000 0.914 289 S CB 0.796 64.013 63.200 0.028 0.000 0.776 289 S HN 0.529 nan 8.310 nan 0.000 0.526 290 G N -0.244 108.582 108.800 0.043 0.000 2.164 290 G HA2 -0.166 3.794 3.960 0.000 0.000 0.154 290 G HA3 -0.166 3.794 3.960 0.000 0.000 0.154 290 G C -0.429 174.529 174.900 0.096 0.000 1.014 290 G CA -0.120 45.006 45.100 0.043 0.000 0.683 290 G HN 0.592 nan 8.290 nan 0.000 0.500 291 Y N 1.074 121.374 120.300 -0.001 0.000 2.341 291 Y HA 0.689 5.239 4.550 0.000 0.000 0.338 291 Y C -0.451 175.462 175.900 0.022 0.000 0.965 291 Y CA -1.530 56.575 58.100 0.009 0.000 1.108 291 Y CB 1.547 40.012 38.460 0.008 0.000 1.180 291 Y HN 0.114 nan 8.280 nan 0.000 0.458 292 N N 3.391 121.652 118.700 -0.732 0.000 2.524 292 N HA 0.226 4.967 4.740 0.000 0.000 0.261 292 N C 0.074 175.182 175.510 -0.671 0.000 0.998 292 N CA -0.131 52.626 53.050 -0.489 0.000 0.915 292 N CB 1.205 39.553 38.487 -0.230 0.000 1.187 292 N HN 0.650 nan 8.380 nan 0.000 0.507 293 S N 1.769 117.191 115.700 -0.463 0.000 2.374 293 S HA -0.258 4.212 4.470 0.000 0.000 0.227 293 S C 1.943 176.513 174.600 -0.050 0.000 1.037 293 S CA 1.641 59.744 58.200 -0.161 0.000 1.024 293 S CB -0.277 62.972 63.200 0.083 0.000 0.861 293 S HN 0.763 nan 8.310 nan 0.000 0.456 294 A N 1.608 124.402 122.820 -0.043 0.000 1.858 294 A HA -0.031 4.290 4.320 0.000 0.000 0.216 294 A C 2.162 179.782 177.584 0.060 0.000 1.190 294 A CA 1.340 53.396 52.037 0.031 0.000 0.617 294 A CB -0.865 18.142 19.000 0.012 0.000 0.827 294 A HN 0.451 nan 8.150 nan 0.000 0.443 295 L N -0.515 120.689 121.223 -0.031 0.000 2.079 295 L HA -0.215 4.126 4.340 0.000 0.000 0.210 295 L C 2.424 179.281 176.870 -0.021 0.000 1.081 295 L CA 1.708 56.529 54.840 -0.032 0.000 0.752 295 L CB -0.612 41.401 42.059 -0.076 0.000 0.896 295 L HN 0.429 nan 8.230 nan 0.000 0.433 296 D N -0.030 120.337 120.400 -0.056 0.000 2.117 296 D HA -0.243 4.397 4.640 0.000 0.000 0.198 296 D C 2.012 178.359 176.300 0.077 0.000 0.982 296 D CA 1.002 55.006 54.000 0.008 0.000 0.828 296 D CB -0.051 40.767 40.800 0.029 0.000 0.967 296 D HN 0.220 nan 8.370 nan 0.000 0.464 297 F N 0.830 120.773 119.950 -0.013 0.000 2.171 297 F HA -0.070 4.457 4.527 0.000 0.000 0.300 297 F C 2.042 177.844 175.800 0.002 0.000 1.090 297 F CA 1.170 59.174 58.000 0.008 0.000 1.293 297 F CB -0.170 38.835 39.000 0.008 0.000 1.013 297 F HN -0.017 nan 8.300 nan 0.000 0.486 298 I N -0.127 120.440 120.570 -0.005 0.000 2.193 298 I HA -0.202 3.969 4.170 0.000 0.000 0.240 298 I C 2.247 178.295 176.117 -0.115 0.000 1.084 298 I CA 1.033 62.285 61.300 -0.080 0.000 1.365 298 I CB -0.608 37.404 38.000 0.020 0.000 1.064 298 I HN -0.003 nan 8.210 nan 0.000 0.410 299 E N 0.783 120.945 120.200 -0.064 0.000 2.267 299 E HA -0.248 4.102 4.350 0.000 0.000 0.197 299 E C 1.648 178.201 176.600 -0.079 0.000 0.998 299 E CA 1.172 57.539 56.400 -0.055 0.000 0.830 299 E CB -0.528 29.156 29.700 -0.026 0.000 0.751 299 E HN 0.468 nan 8.360 nan 0.000 0.491 300 N N 0.844 119.471 118.700 -0.122 0.000 2.173 300 N HA -0.122 4.618 4.740 0.000 0.000 0.184 300 N C 1.766 177.168 175.510 -0.180 0.000 1.025 300 N CA 1.081 54.049 53.050 -0.137 0.000 0.852 300 N CB 0.089 38.483 38.487 -0.156 0.000 0.998 300 N HN 0.099 nan 8.380 nan 0.000 0.427 301 Q N -0.045 119.587 119.800 -0.280 0.000 2.084 301 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 301 Q C 1.805 177.726 176.000 -0.131 0.000 0.978 301 Q CA 1.247 56.907 55.803 -0.238 0.000 0.844 301 Q CB -0.014 28.545 28.738 -0.299 0.000 0.898 301 Q HN 0.407 nan 8.270 nan 0.000 0.426 302 K N 0.409 120.744 120.400 -0.109 0.000 2.026 302 K HA -0.103 4.217 4.320 0.000 0.000 0.208 302 K C 2.115 178.682 176.600 -0.055 0.000 1.048 302 K CA 1.163 57.410 56.287 -0.067 0.000 0.929 302 K CB -0.204 32.264 32.500 -0.053 0.000 0.713 302 K HN 0.116 nan 8.250 nan 0.000 0.439 303 A N 1.343 124.129 122.820 -0.057 0.000 1.940 303 A HA -0.155 4.165 4.320 0.000 0.000 0.219 303 A C 2.090 179.650 177.584 -0.040 0.000 1.176 303 A CA 1.390 53.402 52.037 -0.042 0.000 0.631 303 A CB -0.613 18.365 19.000 -0.038 0.000 0.814 303 A HN 0.206 nan 8.150 nan 0.000 0.446 304 I N -0.671 119.866 120.570 -0.054 0.000 2.500 304 I HA -0.127 4.043 4.170 0.000 0.000 0.252 304 I C 1.754 177.848 176.117 -0.039 0.000 1.142 304 I CA 0.601 61.873 61.300 -0.046 0.000 1.451 304 I CB -0.201 37.764 38.000 -0.059 0.000 1.093 304 I HN 0.220 nan 8.210 nan 0.000 0.430 305 L N 1.106 122.303 121.223 -0.044 0.000 2.642 305 L HA -0.109 4.231 4.340 0.000 0.000 0.236 305 L C 1.423 178.278 176.870 -0.025 0.000 1.169 305 L CA 0.579 55.399 54.840 -0.033 0.000 0.851 305 L CB -0.402 41.636 42.059 -0.036 0.000 0.968 305 L HN 0.143 nan 8.230 nan 0.000 0.453 306 K N 0.967 121.353 120.400 -0.024 0.000 2.665 306 K HA 0.004 4.324 4.320 0.000 0.000 0.214 306 K C 1.345 177.936 176.600 -0.015 0.000 1.032 306 K CA 0.129 56.406 56.287 -0.018 0.000 1.198 306 K CB -0.063 32.426 32.500 -0.018 0.000 0.941 306 K HN 0.493 nan 8.250 nan 0.000 0.491 307 R N -0.446 120.045 120.500 -0.015 0.000 2.313 307 R HA 0.107 4.447 4.340 0.000 0.000 0.199 307 R C 1.079 177.373 176.300 -0.009 0.000 0.958 307 R CA 0.289 56.382 56.100 -0.012 0.000 1.047 307 R CB -0.068 30.225 30.300 -0.012 0.000 0.955 307 R HN -0.076 nan 8.270 nan 0.000 0.481 308 K N 1.063 121.457 120.400 -0.010 0.000 2.555 308 K HA 0.016 4.336 4.320 0.000 0.000 0.193 308 K C 0.060 176.656 176.600 -0.007 0.000 1.032 308 K CA 0.696 56.979 56.287 -0.008 0.000 1.004 308 K CB 0.173 32.668 32.500 -0.008 0.000 0.804 308 K HN 0.263 nan 8.250 nan 0.000 0.496 309 K N 0.000 120.396 120.400 -0.007 0.000 2.780 309 K HA 0.000 4.320 4.320 0.000 0.000 0.191 309 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 309 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543