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 1n8k_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV ITGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 T N 0.019 114.552 114.554 -0.035 0.000 3.100 2 T HA 0.528 4.901 4.350 0.038 0.000 0.253 2 T C 0.866 175.530 174.700 -0.061 0.000 1.118 2 T CA 0.560 62.621 62.100 -0.065 0.000 1.058 2 T CB -0.035 68.765 68.868 -0.114 0.000 0.953 2 T HN 0.592 nan 8.240 nan 0.000 0.515 3 A N 0.948 123.744 122.820 -0.040 0.000 2.546 3 A HA 0.494 4.837 4.320 0.038 0.000 0.243 3 A C 1.784 179.345 177.584 -0.038 0.000 1.063 3 A CA 0.299 52.315 52.037 -0.036 0.000 0.757 3 A CB -1.093 17.892 19.000 -0.024 0.000 0.991 3 A HN 1.400 nan 8.150 nan 0.000 0.503 4 G N 1.735 110.510 108.800 -0.041 0.000 2.184 4 G HA2 -0.254 3.729 3.960 0.038 0.000 0.264 4 G HA3 -0.254 3.729 3.960 0.038 0.000 0.264 4 G C 0.258 175.133 174.900 -0.040 0.000 0.975 4 G CA 1.024 46.102 45.100 -0.038 0.000 0.642 4 G HN 0.887 nan 8.290 nan 0.000 0.536 5 K N -0.018 120.352 120.400 -0.050 0.000 2.208 5 K HA 0.639 4.982 4.320 0.038 0.000 0.247 5 K C 0.418 176.979 176.600 -0.065 0.000 0.953 5 K CA -0.993 55.263 56.287 -0.051 0.000 0.837 5 K CB 2.623 35.093 32.500 -0.050 0.000 1.131 5 K HN 0.014 nan 8.250 nan 0.000 0.431 6 V N 3.244 123.126 119.914 -0.053 0.000 2.673 6 V HA 0.018 4.161 4.120 0.038 0.000 0.303 6 V C 0.359 176.404 176.094 -0.081 0.000 1.046 6 V CA 0.301 62.568 62.300 -0.054 0.000 1.126 6 V CB 0.027 31.833 31.823 -0.027 0.000 0.934 6 V HN 0.551 nan 8.190 nan 0.000 0.487 7 I N 5.237 125.738 120.570 -0.114 0.000 2.377 7 I HA 0.374 4.566 4.170 0.038 0.000 0.293 7 I C 0.229 176.301 176.117 -0.075 0.000 0.987 7 I CA -0.528 60.669 61.300 -0.172 0.000 1.185 7 I CB 1.349 39.103 38.000 -0.410 0.000 1.341 7 I HN 0.540 nan 8.210 nan 0.000 0.455 8 K N 5.973 126.348 120.400 -0.041 0.000 2.211 8 K HA 0.578 4.921 4.320 0.038 0.000 0.275 8 K C -0.784 175.847 176.600 0.052 0.000 1.024 8 K CA -0.444 55.857 56.287 0.023 0.000 0.887 8 K CB 1.334 33.853 32.500 0.031 0.000 1.084 8 K HN 0.784 nan 8.250 nan 0.000 0.463 9 C N 0.136 119.501 119.300 0.108 0.000 3.332 9 C HA 0.535 5.018 4.460 0.038 0.000 0.329 9 C C -1.394 173.702 174.990 0.178 0.000 1.434 9 C CA -1.381 57.739 59.018 0.170 0.000 1.314 9 C CB 1.293 29.203 27.740 0.284 0.000 1.664 9 C HN 0.520 nan 8.230 nan 0.000 0.457 10 K N 1.085 121.614 120.400 0.215 0.000 2.174 10 K HA 0.795 5.138 4.320 0.038 0.000 0.275 10 K C 0.048 176.837 176.600 0.314 0.000 1.015 10 K CA 0.328 56.767 56.287 0.252 0.000 0.933 10 K CB 1.572 34.253 32.500 0.301 0.000 1.025 10 K HN 1.177 nan 8.250 nan 0.000 0.463 11 A N 0.777 123.768 122.820 0.285 0.000 2.532 11 A HA 0.750 5.093 4.320 0.038 0.000 0.290 11 A C -1.349 176.404 177.584 0.282 0.000 1.143 11 A CA -0.722 51.509 52.037 0.323 0.000 0.728 11 A CB 1.603 20.634 19.000 0.053 0.000 1.317 11 A HN 0.578 nan 8.150 nan 0.000 0.414 12 A N 0.741 123.756 122.820 0.326 0.000 2.294 12 A HA 0.582 4.924 4.320 0.038 0.000 0.316 12 A C -0.476 177.175 177.584 0.112 0.000 1.359 12 A CA -0.303 51.792 52.037 0.097 0.000 0.956 12 A CB -0.301 18.595 19.000 -0.173 0.000 1.155 12 A HN 1.087 nan 8.150 nan 0.000 0.544 13 V N 3.567 123.494 119.914 0.021 0.000 2.439 13 V HA 0.298 4.441 4.120 0.038 0.000 0.282 13 V C -0.142 175.852 176.094 -0.168 0.000 1.039 13 V CA -0.462 61.711 62.300 -0.211 0.000 0.913 13 V CB 1.309 32.808 31.823 -0.539 0.000 0.983 13 V HN 0.764 nan 8.190 nan 0.000 0.460 14 L N 4.610 125.717 121.223 -0.193 0.000 2.264 14 L HA 0.427 4.790 4.340 0.038 0.000 0.287 14 L C 0.006 176.734 176.870 -0.237 0.000 1.039 14 L CA 0.310 55.017 54.840 -0.221 0.000 0.829 14 L CB 0.847 42.769 42.059 -0.229 0.000 1.211 14 L HN 0.736 nan 8.230 nan 0.000 0.427 15 W N 2.361 123.620 121.300 -0.068 0.000 2.640 15 W HA 0.225 4.909 4.660 0.040 0.000 0.268 15 W C 0.730 177.219 176.519 -0.049 0.000 1.263 15 W CA -0.133 57.190 57.345 -0.036 0.000 1.344 15 W CB 0.535 29.976 29.460 -0.031 0.000 1.093 15 W HN 0.458 nan 8.180 nan 0.000 0.603 16 E N -0.146 120.125 120.200 0.118 0.000 2.366 16 E HA 0.131 4.504 4.350 0.038 0.000 0.278 16 E C -0.871 175.696 176.600 -0.056 0.000 0.923 16 E CA -0.625 55.798 56.400 0.038 0.000 0.761 16 E CB 1.471 31.195 29.700 0.039 0.000 1.231 16 E HN -0.157 nan 8.360 nan 0.000 0.443 17 E N 2.019 122.187 120.200 -0.054 0.000 2.418 17 E HA 0.006 4.379 4.350 0.038 0.000 0.261 17 E C -0.457 176.089 176.600 -0.090 0.000 1.070 17 E CA 0.499 56.848 56.400 -0.084 0.000 0.931 17 E CB 0.451 30.120 29.700 -0.051 0.000 0.954 17 E HN 0.455 nan 8.360 nan 0.000 0.439 18 K N 0.254 120.586 120.400 -0.114 0.000 3.160 18 K HA -0.171 4.172 4.320 0.038 0.000 0.280 18 K C -0.584 175.949 176.600 -0.111 0.000 1.154 18 K CA 0.728 56.958 56.287 -0.095 0.000 0.822 18 K CB -0.726 31.742 32.500 -0.052 0.000 1.239 18 K HN 0.272 nan 8.250 nan 0.000 0.489 19 K N -0.072 120.227 120.400 -0.168 0.000 2.385 19 K HA 0.468 4.811 4.320 0.038 0.000 0.248 19 K C -2.635 173.803 176.600 -0.270 0.000 0.955 19 K CA -2.365 53.827 56.287 -0.158 0.000 0.816 19 K CB 1.207 33.643 32.500 -0.107 0.000 1.250 19 K HN -0.260 nan 8.250 nan 0.000 0.434 20 P HA 0.070 nan 4.420 nan 0.000 0.268 20 P C -0.369 176.763 177.300 -0.280 0.000 1.208 20 P CA 0.040 63.011 63.100 -0.216 0.000 0.777 20 P CB 0.185 31.838 31.700 -0.079 0.000 0.875 21 F N -0.061 119.777 119.950 -0.187 0.000 2.506 21 F HA 0.153 4.704 4.527 0.039 0.000 0.351 21 F C 1.519 177.265 175.800 -0.091 0.000 1.136 21 F CA 0.534 58.434 58.000 -0.168 0.000 1.298 21 F CB 0.240 39.080 39.000 -0.266 0.000 1.145 21 F HN 0.106 nan 8.300 nan 0.000 0.593 22 S N 4.034 119.830 115.700 0.161 0.000 2.448 22 S HA 0.464 4.957 4.470 0.038 0.000 0.320 22 S C -0.546 174.116 174.600 0.103 0.000 1.071 22 S CA -0.812 57.481 58.200 0.154 0.000 1.113 22 S CB -0.187 63.205 63.200 0.320 0.000 0.972 22 S HN 0.402 nan 8.310 nan 0.000 0.465 23 I N 6.062 126.650 120.570 0.030 0.000 2.322 23 I HA 0.333 4.526 4.170 0.038 0.000 0.292 23 I C 0.427 176.582 176.117 0.063 0.000 1.060 23 I CA 0.174 61.468 61.300 -0.010 0.000 1.309 23 I CB -0.098 37.821 38.000 -0.135 0.000 1.415 23 I HN 0.806 nan 8.210 nan 0.000 0.492 24 E N 4.619 124.884 120.200 0.107 0.000 2.437 24 E HA 0.356 4.729 4.350 0.038 0.000 0.280 24 E C -1.196 175.484 176.600 0.134 0.000 1.044 24 E CA -0.990 55.485 56.400 0.126 0.000 0.826 24 E CB 1.423 31.221 29.700 0.163 0.000 1.358 24 E HN 0.423 nan 8.360 nan 0.000 0.459 25 E N 1.120 121.395 120.200 0.125 0.000 2.344 25 E HA 0.285 4.657 4.350 0.038 0.000 0.270 25 E C -0.383 176.289 176.600 0.119 0.000 1.021 25 E CA -0.555 55.917 56.400 0.120 0.000 0.887 25 E CB 1.072 30.833 29.700 0.101 0.000 0.997 25 E HN 0.447 nan 8.360 nan 0.000 0.429 26 V N 0.825 120.808 119.914 0.115 0.000 3.046 26 V HA 0.560 4.703 4.120 0.038 0.000 0.316 26 V C -0.708 175.460 176.094 0.124 0.000 1.104 26 V CA -0.948 61.420 62.300 0.113 0.000 1.006 26 V CB 1.887 33.758 31.823 0.081 0.000 1.058 26 V HN 0.702 nan 8.190 nan 0.000 0.440 27 E N 1.161 121.439 120.200 0.131 0.000 2.151 27 E HA 0.632 5.005 4.350 0.038 0.000 0.275 27 E C -1.410 175.273 176.600 0.140 0.000 0.936 27 E CA -0.732 55.730 56.400 0.104 0.000 0.777 27 E CB 2.306 32.050 29.700 0.074 0.000 1.108 27 E HN 0.607 nan 8.360 nan 0.000 0.401 28 V N 2.663 122.632 119.914 0.091 0.000 2.334 28 V HA 0.380 4.523 4.120 0.038 0.000 0.281 28 V C 0.302 176.373 176.094 -0.037 0.000 1.016 28 V CA -0.782 61.550 62.300 0.053 0.000 0.832 28 V CB 1.130 33.015 31.823 0.102 0.000 0.999 28 V HN 0.808 nan 8.190 nan 0.000 0.439 29 A N 8.447 131.226 122.820 -0.068 0.000 2.406 29 A HA 0.612 4.955 4.320 0.038 0.000 0.243 29 A C -2.035 175.506 177.584 -0.073 0.000 1.082 29 A CA -0.926 51.073 52.037 -0.063 0.000 0.786 29 A CB -0.150 18.813 19.000 -0.061 0.000 1.029 29 A HN 0.639 nan 8.150 nan 0.000 0.495 30 P HA 0.223 nan 4.420 nan 0.000 0.272 30 P C -2.710 174.557 177.300 -0.055 0.000 1.230 30 P CA -1.273 61.792 63.100 -0.058 0.000 0.788 30 P CB -0.361 31.308 31.700 -0.051 0.000 0.949 31 P HA 0.147 nan 4.420 nan 0.000 0.271 31 P C -0.021 177.249 177.300 -0.049 0.000 1.216 31 P CA 0.231 63.302 63.100 -0.048 0.000 0.771 31 P CB 0.842 32.518 31.700 -0.039 0.000 0.864 32 K N 1.555 121.926 120.400 -0.047 0.000 2.440 32 K HA 0.494 4.837 4.320 0.038 0.000 0.252 32 K C 0.551 177.120 176.600 -0.051 0.000 1.044 32 K CA -0.733 55.529 56.287 -0.043 0.000 0.962 32 K CB 0.216 32.696 32.500 -0.033 0.000 1.269 32 K HN 0.488 nan 8.250 nan 0.000 0.505 33 A N 0.824 123.615 122.820 -0.047 0.000 2.565 33 A HA 0.001 4.344 4.320 0.038 0.000 0.237 33 A C -0.473 177.089 177.584 -0.037 0.000 1.053 33 A CA 0.436 52.412 52.037 -0.101 0.000 0.755 33 A CB -0.814 18.172 19.000 -0.023 0.000 0.980 33 A HN 0.901 nan 8.150 nan 0.000 0.506 34 H N -0.636 118.418 119.070 -0.028 0.000 2.862 34 H HA -0.150 4.428 4.556 0.036 0.000 0.290 34 H C -0.108 175.200 175.328 -0.035 0.000 1.211 34 H CA 1.529 57.560 56.048 -0.029 0.000 1.140 34 H CB -1.592 28.152 29.762 -0.030 0.000 1.341 34 H HN 0.855 nan 8.280 nan 0.000 0.392 35 E N -0.268 119.937 120.200 0.008 0.000 2.299 35 E HA 0.699 5.072 4.350 0.038 0.000 0.265 35 E C -0.606 175.984 176.600 -0.016 0.000 0.911 35 E CA -1.148 55.249 56.400 -0.006 0.000 0.789 35 E CB 3.157 32.841 29.700 -0.026 0.000 1.246 35 E HN -0.009 nan 8.360 nan 0.000 0.427 36 V N 1.572 121.481 119.914 -0.010 0.000 2.638 36 V HA 0.404 4.546 4.120 0.038 0.000 0.306 36 V C -0.611 175.486 176.094 0.005 0.000 1.052 36 V CA -0.795 61.502 62.300 -0.004 0.000 0.885 36 V CB 1.860 33.684 31.823 0.002 0.000 0.999 36 V HN 0.543 nan 8.190 nan 0.000 0.424 37 R N 4.218 124.726 120.500 0.013 0.000 2.346 37 R HA 0.769 5.132 4.340 0.038 0.000 0.311 37 R C -1.298 175.044 176.300 0.070 0.000 0.983 37 R CA -0.407 55.718 56.100 0.043 0.000 0.880 37 R CB 1.054 31.375 30.300 0.035 0.000 1.100 37 R HN 0.727 nan 8.270 nan 0.000 0.453 38 I N 3.635 124.250 120.570 0.074 0.000 2.465 38 I HA 0.279 4.472 4.170 0.038 0.000 0.291 38 I C -0.336 175.732 176.117 -0.081 0.000 1.014 38 I CA -0.887 60.416 61.300 0.006 0.000 1.093 38 I CB 2.073 40.053 38.000 -0.033 0.000 1.267 38 I HN 0.473 nan 8.210 nan 0.000 0.431 39 K N 6.932 127.206 120.400 -0.209 0.000 2.285 39 K HA 0.353 4.696 4.320 0.038 0.000 0.286 39 K C -0.482 175.809 176.600 -0.515 0.000 1.072 39 K CA -0.659 55.244 56.287 -0.641 0.000 0.913 39 K CB 0.604 32.806 32.500 -0.497 0.000 1.067 39 K HN 0.448 nan 8.250 nan 0.000 0.479 40 M N 3.807 122.971 119.600 -0.728 0.000 2.243 40 M HA 0.036 4.539 4.480 0.038 0.000 0.341 40 M C 0.821 176.818 176.300 -0.505 0.000 1.130 40 M CA 0.024 54.899 55.300 -0.709 0.000 1.162 40 M CB 1.162 32.989 32.600 -1.289 0.000 1.497 40 M HN 0.462 nan 8.290 nan 0.000 0.456 41 V N 0.915 120.745 119.914 -0.141 0.000 2.911 41 V HA 0.441 4.584 4.120 0.038 0.000 0.237 41 V C 0.427 176.695 176.094 0.290 0.000 1.156 41 V CA 0.799 63.144 62.300 0.075 0.000 1.180 41 V CB 0.742 32.572 31.823 0.012 0.000 0.932 41 V HN 0.916 nan 8.190 nan 0.000 0.483 42 A N -0.928 122.040 122.820 0.246 0.000 2.549 42 A HA 0.748 5.091 4.320 0.038 0.000 0.297 42 A C -0.743 176.981 177.584 0.234 0.000 1.061 42 A CA -0.148 52.018 52.037 0.215 0.000 0.690 42 A CB 2.100 21.154 19.000 0.091 0.000 1.287 42 A HN 0.047 nan 8.150 nan 0.000 0.402 43 T N 0.322 115.002 114.554 0.210 0.000 2.952 43 T HA 0.646 5.019 4.350 0.038 0.000 0.305 43 T C 0.161 174.944 174.700 0.137 0.000 1.064 43 T CA 0.347 62.577 62.100 0.217 0.000 1.008 43 T CB 1.211 70.324 68.868 0.407 0.000 1.078 43 T HN 1.626 nan 8.240 nan 0.000 0.459 44 G N 2.747 111.602 108.800 0.092 0.000 2.477 44 G HA2 0.643 4.626 3.960 0.038 0.000 0.304 44 G HA3 0.643 4.626 3.960 0.038 0.000 0.304 44 G C -0.515 174.425 174.900 0.067 0.000 1.175 44 G CA -0.710 44.414 45.100 0.041 0.000 0.907 44 G HN 0.829 nan 8.290 nan 0.000 0.509 45 I N 0.735 121.285 120.570 -0.032 0.000 2.307 45 I HA 0.209 4.402 4.170 0.038 0.000 0.289 45 I C 0.233 176.286 176.117 -0.107 0.000 1.021 45 I CA -0.416 60.812 61.300 -0.120 0.000 1.224 45 I CB 1.059 38.779 38.000 -0.467 0.000 1.376 45 I HN 0.355 nan 8.210 nan 0.000 0.470 46 C N 6.301 125.591 119.300 -0.017 0.000 2.366 46 C HA 0.378 4.861 4.460 0.038 0.000 0.345 46 C C 1.992 176.998 174.990 0.026 0.000 1.209 46 C CA -0.633 58.399 59.018 0.024 0.000 2.050 46 C CB 1.313 29.115 27.740 0.104 0.000 2.359 46 C HN 0.961 nan 8.230 nan 0.000 0.527 47 R N 2.301 122.776 120.500 -0.042 0.000 2.139 47 R HA -0.077 4.286 4.340 0.038 0.000 0.243 47 R C 2.065 178.173 176.300 -0.320 0.000 1.145 47 R CA 2.456 58.454 56.100 -0.170 0.000 0.976 47 R CB -0.614 29.565 30.300 -0.202 0.000 0.866 47 R HN 0.835 nan 8.270 nan 0.000 0.449 48 S N 0.686 116.313 115.700 -0.121 0.000 2.399 48 S HA -0.106 4.386 4.470 0.038 0.000 0.231 48 S C 1.131 175.829 174.600 0.164 0.000 1.022 48 S CA 1.310 59.503 58.200 -0.011 0.000 0.983 48 S CB -0.261 62.951 63.200 0.019 0.000 0.803 48 S HN 0.452 nan 8.310 nan 0.000 0.480 49 D N 1.259 121.838 120.400 0.299 0.000 2.117 49 D HA -0.128 4.535 4.640 0.038 0.000 0.197 49 D C 1.622 178.175 176.300 0.421 0.000 0.987 49 D CA 1.174 55.394 54.000 0.367 0.000 0.829 49 D CB -0.414 40.760 40.800 0.622 0.000 0.961 49 D HN 0.387 nan 8.370 nan 0.000 0.460 50 D N -0.138 120.537 120.400 0.459 0.000 2.144 50 D HA -0.174 4.489 4.640 0.038 0.000 0.199 50 D C 1.839 178.288 176.300 0.249 0.000 0.984 50 D CA 0.991 55.237 54.000 0.410 0.000 0.834 50 D CB 0.086 41.085 40.800 0.332 0.000 0.955 50 D HN 0.124 nan 8.370 nan 0.000 0.465 51 H N -0.604 118.554 119.070 0.148 0.000 2.421 51 H HA -0.042 4.537 4.556 0.038 0.000 0.298 51 H C 2.261 177.605 175.328 0.027 0.000 1.087 51 H CA 0.860 56.956 56.048 0.079 0.000 1.330 51 H CB -0.486 29.324 29.762 0.080 0.000 1.388 51 H HN 0.129 nan 8.280 nan 0.000 0.526 52 V N 0.169 120.148 119.914 0.108 0.000 2.295 52 V HA -0.203 3.940 4.120 0.038 0.000 0.246 52 V C 2.676 178.737 176.094 -0.056 0.000 1.049 52 V CA 1.394 63.664 62.300 -0.049 0.000 1.024 52 V CB -0.690 30.964 31.823 -0.283 0.000 0.648 52 V HN 0.209 nan 8.190 nan 0.000 0.447 53 V N 1.080 120.960 119.914 -0.056 0.000 2.332 53 V HA -0.218 3.925 4.120 0.038 0.000 0.248 53 V C 2.504 178.559 176.094 -0.065 0.000 1.055 53 V CA 2.343 64.558 62.300 -0.141 0.000 1.038 53 V CB -0.854 30.837 31.823 -0.220 0.000 0.651 53 V HN 0.757 nan 8.190 nan 0.000 0.450 54 S N -0.411 115.298 115.700 0.015 0.000 2.558 54 S HA 0.259 4.752 4.470 0.038 0.000 0.217 54 S C 1.684 176.289 174.600 0.009 0.000 0.975 54 S CA 0.731 58.946 58.200 0.025 0.000 0.912 54 S CB 0.474 63.724 63.200 0.083 0.000 0.776 54 S HN 1.198 nan 8.310 nan 0.000 0.526 55 G N 0.572 109.373 108.800 0.002 0.000 2.162 55 G HA2 -0.322 3.661 3.960 0.038 0.000 0.260 55 G HA3 -0.322 3.661 3.960 0.038 0.000 0.260 55 G C 0.766 175.657 174.900 -0.015 0.000 0.976 55 G CA 0.667 45.762 45.100 -0.008 0.000 0.655 55 G HN 0.506 nan 8.290 nan 0.000 0.533 56 T N -0.506 114.035 114.554 -0.022 0.000 2.708 56 T HA 0.048 4.421 4.350 0.038 0.000 0.266 56 T C 1.226 175.870 174.700 -0.094 0.000 1.037 56 T CA 1.327 63.358 62.100 -0.115 0.000 1.146 56 T CB 0.105 68.793 68.868 -0.301 0.000 0.865 56 T HN 0.425 nan 8.240 nan 0.000 0.435 57 L N 2.495 123.716 121.223 -0.003 0.000 2.294 57 L HA 0.462 4.825 4.340 0.038 0.000 0.283 57 L C -1.080 175.825 176.870 0.058 0.000 1.015 57 L CA -0.674 54.199 54.840 0.055 0.000 0.831 57 L CB 1.046 43.203 42.059 0.164 0.000 1.217 57 L HN -0.092 nan 8.230 nan 0.000 0.420 58 V N 4.282 124.220 119.914 0.041 0.000 2.488 58 V HA 0.390 4.533 4.120 0.038 0.000 0.277 58 V C 0.370 176.496 176.094 0.055 0.000 1.046 58 V CA 0.112 62.429 62.300 0.028 0.000 0.986 58 V CB 1.208 33.038 31.823 0.011 0.000 0.989 58 V HN 0.829 nan 8.190 nan 0.000 0.475 59 T N 6.256 120.832 114.554 0.036 0.000 2.894 59 T HA 0.508 4.880 4.350 0.038 0.000 0.309 59 T C -2.933 171.733 174.700 -0.057 0.000 1.208 59 T CA -1.455 60.673 62.100 0.046 0.000 1.016 59 T CB 2.209 71.196 68.868 0.197 0.000 1.192 59 T HN 0.398 nan 8.240 nan 0.000 0.491 60 P HA 0.339 nan 4.420 nan 0.000 0.265 60 P C -1.090 176.018 177.300 -0.319 0.000 1.193 60 P CA -0.312 62.557 63.100 -0.385 0.000 0.765 60 P CB 0.364 31.536 31.700 -0.879 0.000 0.823 61 L N 5.467 126.621 121.223 -0.116 0.000 2.334 61 L HA 0.589 4.952 4.340 0.038 0.000 0.270 61 L C -1.964 175.043 176.870 0.229 0.000 1.018 61 L CA -1.922 52.948 54.840 0.050 0.000 0.811 61 L CB 0.756 42.828 42.059 0.023 0.000 1.271 61 L HN 0.336 nan 8.230 nan 0.000 0.443 62 P HA 0.260 nan 4.420 nan 0.000 0.274 62 P C -1.283 176.043 177.300 0.044 0.000 1.237 62 P CA -0.203 62.917 63.100 0.033 0.000 0.793 62 P CB 1.790 33.394 31.700 -0.159 0.000 0.977 63 V N 1.966 121.822 119.914 -0.095 0.000 3.087 63 V HA 0.409 4.552 4.120 0.038 0.000 0.306 63 V C -0.882 175.140 176.094 -0.121 0.000 1.187 63 V CA -1.053 61.230 62.300 -0.030 0.000 0.999 63 V CB 2.217 34.045 31.823 0.008 0.000 1.049 63 V HN 0.340 nan 8.190 nan 0.000 0.431 64 I N 5.577 126.062 120.570 -0.140 0.000 2.297 64 I HA 0.605 4.798 4.170 0.038 0.000 0.291 64 I C 0.750 176.856 176.117 -0.018 0.000 1.033 64 I CA -0.007 61.201 61.300 -0.153 0.000 1.253 64 I CB 1.318 39.016 38.000 -0.504 0.000 1.396 64 I HN 0.817 nan 8.210 nan 0.000 0.476 65 A N 4.931 127.750 122.820 -0.002 0.000 2.529 65 A HA 0.889 5.232 4.320 0.038 0.000 0.269 65 A C 0.526 177.768 177.584 -0.569 0.000 1.509 65 A CA 0.064 51.980 52.037 -0.201 0.000 0.857 65 A CB 0.063 18.913 19.000 -0.249 0.000 1.531 65 A HN 0.998 nan 8.150 nan 0.000 0.541 66 G N -1.687 106.557 108.800 -0.926 0.000 3.209 66 G HA2 0.247 4.230 3.960 0.038 0.000 0.686 66 G HA3 0.247 4.230 3.960 0.038 0.000 0.686 66 G C -0.289 174.536 174.900 -0.125 0.000 1.065 66 G CA 0.374 44.749 45.100 -1.208 0.000 0.812 66 G HN 2.258 nan 8.290 nan 0.000 0.573 67 H N 0.106 119.098 119.070 -0.129 0.000 3.726 67 H HA 0.286 4.863 4.556 0.036 0.000 0.262 67 H C 0.126 175.488 175.328 0.058 0.000 1.181 67 H CA 0.483 56.518 56.048 -0.021 0.000 1.143 67 H CB 0.673 30.358 29.762 -0.128 0.000 1.627 67 H HN 0.622 nan 8.280 nan 0.000 0.750 68 E N 1.597 121.573 120.200 -0.374 0.000 2.101 68 E HA 0.638 5.011 4.350 0.038 0.000 0.260 68 E C -1.147 175.444 176.600 -0.016 0.000 0.897 68 E CA -0.560 55.745 56.400 -0.157 0.000 0.744 68 E CB 0.880 30.428 29.700 -0.254 0.000 1.140 68 E HN 0.502 nan 8.360 nan 0.000 0.419 69 A N 2.712 125.555 122.820 0.038 0.000 2.564 69 A HA 0.888 5.231 4.320 0.038 0.000 0.291 69 A C -1.674 175.935 177.584 0.041 0.000 1.102 69 A CA -0.199 51.873 52.037 0.058 0.000 0.660 69 A CB 1.502 20.543 19.000 0.069 0.000 1.283 69 A HN 0.622 nan 8.150 nan 0.000 0.430 70 A N -0.895 121.945 122.820 0.032 0.000 2.572 70 A HA 0.985 5.328 4.320 0.038 0.000 0.295 70 A C -0.076 177.495 177.584 -0.021 0.000 1.072 70 A CA 0.115 52.157 52.037 0.008 0.000 0.691 70 A CB 1.423 20.428 19.000 0.009 0.000 1.291 70 A HN 2.599 nan 8.150 nan 0.000 0.404 71 G N -0.505 108.271 108.800 -0.041 0.000 2.650 71 G HA2 0.602 4.585 3.960 0.038 0.000 0.310 71 G HA3 0.602 4.585 3.960 0.038 0.000 0.310 71 G C -1.743 173.121 174.900 -0.060 0.000 1.270 71 G CA -0.491 44.559 45.100 -0.083 0.000 0.810 71 G HN 0.817 nan 8.290 nan 0.000 0.493 72 I N 0.608 121.130 120.570 -0.079 0.000 2.498 72 I HA 0.334 4.527 4.170 0.038 0.000 0.290 72 I C -0.100 175.997 176.117 -0.034 0.000 1.032 72 I CA -1.027 60.246 61.300 -0.046 0.000 1.073 72 I CB 2.340 40.316 38.000 -0.040 0.000 1.251 72 I HN 0.169 nan 8.210 nan 0.000 0.426 73 V N 6.006 125.913 119.914 -0.011 0.000 2.493 73 V HA -0.042 4.101 4.120 0.038 0.000 0.292 73 V C 1.345 177.454 176.094 0.025 0.000 1.016 73 V CA 0.392 62.695 62.300 0.005 0.000 1.097 73 V CB 0.682 32.507 31.823 0.004 0.000 0.947 73 V HN 0.863 nan 8.190 nan 0.000 0.479 74 E N 3.578 123.812 120.200 0.057 0.000 2.102 74 E HA -0.011 4.362 4.350 0.038 0.000 0.190 74 E C 0.729 177.355 176.600 0.043 0.000 0.971 74 E CA 1.160 57.613 56.400 0.088 0.000 0.821 74 E CB 0.674 30.499 29.700 0.208 0.000 0.777 74 E HN 0.848 nan 8.360 nan 0.000 0.460 75 S N -0.311 115.406 115.700 0.028 0.000 2.588 75 S HA 0.573 5.066 4.470 0.038 0.000 0.269 75 S C -0.414 174.183 174.600 -0.005 0.000 1.157 75 S CA -0.918 57.284 58.200 0.003 0.000 0.824 75 S CB 1.128 64.322 63.200 -0.010 0.000 1.126 75 S HN 0.256 nan 8.310 nan 0.000 0.464 76 I N -0.831 119.728 120.570 -0.018 0.000 2.689 76 I HA 0.911 5.104 4.170 0.038 0.000 0.299 76 I C 0.388 176.477 176.117 -0.047 0.000 1.059 76 I CA -1.053 60.230 61.300 -0.029 0.000 1.055 76 I CB 1.578 39.561 38.000 -0.028 0.000 1.243 76 I HN 0.862 nan 8.210 nan 0.000 0.425 77 G N 3.284 112.047 108.800 -0.062 0.000 2.616 77 G HA2 0.269 4.252 3.960 0.038 0.000 0.268 77 G HA3 0.269 4.252 3.960 0.038 0.000 0.268 77 G C -0.399 174.422 174.900 -0.132 0.000 1.213 77 G CA -0.663 44.384 45.100 -0.087 0.000 0.926 77 G HN 0.807 nan 8.290 nan 0.000 0.523 78 E N -0.493 119.617 120.200 -0.150 0.000 2.452 78 E HA 0.293 4.666 4.350 0.038 0.000 0.261 78 E C 1.179 177.562 176.600 -0.361 0.000 0.987 78 E CA 1.084 57.372 56.400 -0.185 0.000 0.926 78 E CB 0.507 30.120 29.700 -0.144 0.000 0.934 78 E HN 0.959 nan 8.360 nan 0.000 0.452 79 G N 1.908 110.536 108.800 -0.287 0.000 2.176 79 G HA2 -0.290 3.693 3.960 0.038 0.000 0.253 79 G HA3 -0.290 3.693 3.960 0.038 0.000 0.253 79 G C 0.375 175.133 174.900 -0.237 0.000 0.979 79 G CA 0.079 44.971 45.100 -0.346 0.000 0.641 79 G HN 0.436 nan 8.290 nan 0.000 0.530 80 V N 1.744 121.550 119.914 -0.181 0.000 2.572 80 V HA 0.464 4.607 4.120 0.038 0.000 0.291 80 V C 1.626 177.716 176.094 -0.007 0.000 1.039 80 V CA 1.453 63.728 62.300 -0.040 0.000 1.055 80 V CB 1.324 33.121 31.823 -0.042 0.000 0.969 80 V HN 0.794 nan 8.190 nan 0.000 0.482 81 T N -1.498 113.073 114.554 0.028 0.000 2.975 81 T HA -0.014 4.359 4.350 0.038 0.000 0.261 81 T C 1.220 175.930 174.700 0.017 0.000 0.984 81 T CA 0.504 62.617 62.100 0.020 0.000 0.911 81 T CB 0.224 69.111 68.868 0.031 0.000 1.127 81 T HN 0.705 nan 8.240 nan 0.000 0.514 82 T N 0.525 115.091 114.554 0.020 0.000 3.022 82 T HA 0.473 4.846 4.350 0.038 0.000 0.250 82 T C 0.524 175.231 174.700 0.011 0.000 1.060 82 T CA 0.368 62.477 62.100 0.016 0.000 1.013 82 T CB -0.107 68.771 68.868 0.018 0.000 0.982 82 T HN 0.634 nan 8.240 nan 0.000 0.508 83 V N -1.835 118.084 119.914 0.008 0.000 3.114 83 V HA 0.836 4.979 4.120 0.038 0.000 0.308 83 V C -1.422 174.673 176.094 0.001 0.000 1.168 83 V CA -1.661 60.642 62.300 0.004 0.000 1.015 83 V CB 2.268 34.093 31.823 0.004 0.000 1.050 83 V HN 0.221 nan 8.190 nan 0.000 0.433 84 R N 1.260 121.760 120.500 0.000 0.000 2.837 84 R HA 0.655 5.018 4.340 0.038 0.000 0.271 84 R C -2.987 173.313 176.300 0.000 0.000 0.993 84 R CA -2.102 53.997 56.100 -0.002 0.000 0.931 84 R CB 2.414 32.713 30.300 -0.002 0.000 1.206 84 R HN 0.521 nan 8.270 nan 0.000 0.474 85 P HA -0.033 nan 4.420 nan 0.000 0.264 85 P C 0.463 177.766 177.300 0.005 0.000 1.183 85 P CA 1.223 64.326 63.100 0.005 0.000 0.763 85 P CB 0.506 32.209 31.700 0.004 0.000 0.807 86 G N 1.783 110.587 108.800 0.006 0.000 2.199 86 G HA2 -0.199 3.784 3.960 0.038 0.000 0.254 86 G HA3 -0.199 3.784 3.960 0.038 0.000 0.254 86 G C -0.021 174.879 174.900 0.001 0.000 0.982 86 G CA -0.260 44.843 45.100 0.004 0.000 0.632 86 G HN 0.501 nan 8.290 nan 0.000 0.529 87 D N 1.309 121.709 120.400 0.001 0.000 2.382 87 D HA 0.395 5.058 4.640 0.038 0.000 0.245 87 D C 0.815 177.113 176.300 -0.003 0.000 1.120 87 D CA 0.224 54.224 54.000 0.000 0.000 0.890 87 D CB 0.706 41.507 40.800 0.001 0.000 1.201 87 D HN 0.342 nan 8.370 nan 0.000 0.433 88 K N 0.661 121.060 120.400 -0.002 0.000 2.298 88 K HA 0.373 4.716 4.320 0.038 0.000 0.280 88 K C -0.194 176.406 176.600 -0.001 0.000 1.032 88 K CA -0.480 55.805 56.287 -0.004 0.000 0.958 88 K CB 0.936 33.436 32.500 0.001 0.000 0.978 88 K HN 0.259 nan 8.250 nan 0.000 0.472 89 V N 0.122 120.033 119.914 -0.005 0.000 3.049 89 V HA 0.586 4.729 4.120 0.038 0.000 0.309 89 V C -0.719 175.375 176.094 0.001 0.000 1.148 89 V CA -1.122 61.178 62.300 -0.001 0.000 0.990 89 V CB 1.748 33.568 31.823 -0.005 0.000 1.039 89 V HN 0.606 nan 8.190 nan 0.000 0.430 90 I N 3.042 123.616 120.570 0.008 0.000 2.389 90 I HA 0.515 4.708 4.170 0.038 0.000 0.288 90 I C -2.543 173.578 176.117 0.007 0.000 0.999 90 I CA -2.164 59.145 61.300 0.016 0.000 1.129 90 I CB 2.668 40.688 38.000 0.034 0.000 1.288 90 I HN 0.479 nan 8.210 nan 0.000 0.444 91 P HA 0.180 nan 4.420 nan 0.000 0.271 91 P C -0.994 176.297 177.300 -0.015 0.000 1.218 91 P CA -0.081 63.024 63.100 0.008 0.000 0.780 91 P CB 0.502 32.222 31.700 0.034 0.000 0.901 92 L N 3.962 125.144 121.223 -0.068 0.000 2.295 92 L HA 0.346 4.709 4.340 0.038 0.000 0.281 92 L C 1.290 178.036 176.870 -0.207 0.000 1.018 92 L CA -0.607 54.104 54.840 -0.216 0.000 0.841 92 L CB 0.447 42.373 42.059 -0.223 0.000 1.218 92 L HN 0.425 nan 8.230 nan 0.000 0.424 93 F N 0.245 120.061 119.950 -0.223 0.000 2.365 93 F HA 0.045 4.601 4.527 0.048 0.000 0.300 93 F C 0.784 176.471 175.800 -0.188 0.000 1.090 93 F CA 0.041 57.927 58.000 -0.190 0.000 1.408 93 F CB -0.408 38.499 39.000 -0.155 0.000 1.060 93 F HN 0.237 nan 8.300 nan 0.000 0.534 94 T N 4.517 118.589 114.554 -0.803 0.000 2.770 94 T HA 0.350 4.723 4.350 0.038 0.000 0.297 94 T C -2.469 172.041 174.700 -0.315 0.000 0.997 94 T CA -1.492 60.342 62.100 -0.443 0.000 0.949 94 T CB 1.422 70.004 68.868 -0.476 0.000 0.941 94 T HN -0.079 nan 8.240 nan 0.000 0.457 95 P HA 0.193 nan 4.420 nan 0.000 0.275 95 P C -0.682 176.554 177.300 -0.106 0.000 1.266 95 P CA -0.564 62.451 63.100 -0.141 0.000 0.793 95 P CB 0.666 32.295 31.700 -0.117 0.000 1.074 96 Q N 0.117 119.874 119.800 -0.073 0.000 2.695 96 Q HA 0.245 4.608 4.340 0.038 0.000 0.246 96 Q C 0.647 176.624 176.000 -0.039 0.000 0.961 96 Q CA -0.466 55.314 55.803 -0.039 0.000 0.708 96 Q CB 0.019 28.753 28.738 -0.008 0.000 1.282 96 Q HN 0.622 nan 8.270 nan 0.000 0.482 97 C N 0.942 120.212 119.300 -0.050 0.000 2.448 97 C HA 0.325 4.808 4.460 0.038 0.000 0.280 97 C C 1.670 176.638 174.990 -0.037 0.000 1.398 97 C CA 0.811 59.798 59.018 -0.052 0.000 1.774 97 C CB -1.087 26.614 27.740 -0.065 0.000 1.888 97 C HN 1.051 nan 8.230 nan 0.000 0.519 98 G N 0.678 109.465 108.800 -0.022 0.000 2.184 98 G HA2 -0.309 3.674 3.960 0.038 0.000 0.264 98 G HA3 -0.309 3.674 3.960 0.038 0.000 0.264 98 G C 0.861 175.754 174.900 -0.012 0.000 0.975 98 G CA 0.918 46.012 45.100 -0.010 0.000 0.642 98 G HN 0.648 nan 8.290 nan 0.000 0.536 99 K N -0.733 119.653 120.400 -0.022 0.000 2.474 99 K HA 0.263 4.606 4.320 0.038 0.000 0.204 99 K C 1.748 178.337 176.600 -0.018 0.000 1.220 99 K CA 0.442 56.716 56.287 -0.022 0.000 0.966 99 K CB 0.526 33.005 32.500 -0.035 0.000 1.049 99 K HN 0.680 nan 8.250 nan 0.000 0.554 100 C N 0.204 119.490 119.300 -0.022 0.000 2.470 100 C HA 0.345 4.828 4.460 0.038 0.000 0.350 100 C C 1.772 176.762 174.990 -0.000 0.000 1.341 100 C CA -0.853 58.152 59.018 -0.022 0.000 2.440 100 C CB 0.886 28.601 27.740 -0.042 0.000 2.295 100 C HN 0.343 nan 8.230 nan 0.000 0.645 101 R N 0.158 120.660 120.500 0.004 0.000 2.120 101 R HA -0.069 4.294 4.340 0.038 0.000 0.234 101 R C 2.002 178.335 176.300 0.056 0.000 1.123 101 R CA 1.464 57.583 56.100 0.030 0.000 0.975 101 R CB -0.469 29.846 30.300 0.025 0.000 0.866 101 R HN 0.788 nan 8.270 nan 0.000 0.446 102 V N -0.131 119.797 119.914 0.024 0.000 2.323 102 V HA -0.252 3.891 4.120 0.038 0.000 0.244 102 V C 2.449 178.584 176.094 0.069 0.000 1.041 102 V CA 1.402 63.722 62.300 0.033 0.000 1.025 102 V CB -0.419 31.404 31.823 -0.000 0.000 0.656 102 V HN 0.397 nan 8.190 nan 0.000 0.451 103 C N -0.019 119.304 119.300 0.038 0.000 2.422 103 C HA -0.126 4.357 4.460 0.038 0.000 0.279 103 C C 2.625 177.651 174.990 0.059 0.000 1.305 103 C CA 0.880 59.924 59.018 0.042 0.000 1.757 103 C CB -1.044 26.704 27.740 0.012 0.000 1.962 103 C HN 0.522 nan 8.230 nan 0.000 0.499 104 K N -0.696 119.740 120.400 0.061 0.000 2.432 104 K HA -0.026 4.317 4.320 0.038 0.000 0.196 104 K C 0.870 177.517 176.600 0.077 0.000 1.038 104 K CA 0.207 56.526 56.287 0.054 0.000 0.986 104 K CB -0.135 32.387 32.500 0.036 0.000 0.782 104 K HN 0.626 nan 8.250 nan 0.000 0.485 105 H N 1.658 120.737 119.070 0.015 0.000 2.652 105 H HA 0.046 4.623 4.556 0.036 0.000 0.349 105 H C -1.874 173.467 175.328 0.021 0.000 1.099 105 H CA -1.668 54.390 56.048 0.017 0.000 1.417 105 H CB 1.606 31.380 29.762 0.019 0.000 1.457 105 H HN -0.136 nan 8.280 nan 0.000 0.568 106 P HA -0.086 nan 4.420 nan 0.000 0.220 106 P C 0.743 178.117 177.300 0.122 0.000 1.148 106 P CA 1.097 64.182 63.100 -0.025 0.000 0.803 106 P CB 0.578 32.208 31.700 -0.117 0.000 0.782 107 E N -0.502 119.910 120.200 0.354 0.000 2.244 107 E HA 0.109 4.482 4.350 0.038 0.000 0.196 107 E C 1.376 178.080 176.600 0.172 0.000 0.939 107 E CA 0.174 56.717 56.400 0.239 0.000 0.884 107 E CB -0.271 29.568 29.700 0.232 0.000 0.850 107 E HN 0.130 nan 8.360 nan 0.000 0.481 108 G N 2.488 111.406 108.800 0.196 0.000 2.491 108 G HA2 0.027 4.009 3.960 0.038 0.000 0.242 108 G HA3 0.027 4.009 3.960 0.038 0.000 0.242 108 G C 0.540 175.496 174.900 0.094 0.000 1.266 108 G CA -0.050 45.080 45.100 0.050 0.000 0.844 108 G HN 0.208 nan 8.290 nan 0.000 0.571 109 N N 0.277 119.041 118.700 0.107 0.000 2.067 109 N HA 0.002 4.765 4.740 0.038 0.000 0.227 109 N C -0.086 175.536 175.510 0.186 0.000 1.348 109 N CA -0.427 52.706 53.050 0.139 0.000 0.879 109 N CB 0.324 38.908 38.487 0.162 0.000 1.109 109 N HN 0.297 nan 8.380 nan 0.000 0.501 110 F N 3.539 123.487 119.950 -0.003 0.000 2.605 110 F HA 0.335 4.882 4.527 0.034 0.000 0.352 110 F C 0.557 176.342 175.800 -0.025 0.000 1.236 110 F CA -1.673 56.318 58.000 -0.014 0.000 1.267 110 F CB -0.750 38.242 39.000 -0.013 0.000 1.632 110 F HN 0.115 nan 8.300 nan 0.000 0.639 111 C N 5.584 124.806 119.300 -0.131 0.000 2.597 111 C HA -0.003 4.480 4.460 0.038 0.000 0.412 111 C C 2.066 176.859 174.990 -0.328 0.000 1.348 111 C CA -0.328 58.585 59.018 -0.174 0.000 1.769 111 C CB -0.617 27.045 27.740 -0.129 0.000 2.641 111 C HN 0.890 nan 8.230 nan 0.000 0.612 112 L N 4.074 125.162 121.223 -0.225 0.000 2.353 112 L HA -0.067 4.296 4.340 0.038 0.000 0.220 112 L C 2.164 178.904 176.870 -0.216 0.000 1.133 112 L CA 1.128 55.832 54.840 -0.226 0.000 0.798 112 L CB -0.484 41.496 42.059 -0.131 0.000 0.922 112 L HN 0.705 nan 8.230 nan 0.000 0.445 113 K N 0.687 120.970 120.400 -0.194 0.000 2.444 113 K HA 0.043 4.385 4.320 0.038 0.000 0.193 113 K C 0.286 176.776 176.600 -0.182 0.000 1.024 113 K CA -0.083 56.109 56.287 -0.158 0.000 1.077 113 K CB -0.754 31.674 32.500 -0.121 0.000 0.833 113 K HN 0.515 nan 8.250 nan 0.000 0.517 114 N N 0.696 119.229 118.700 -0.279 0.000 2.381 114 N HA -0.091 4.672 4.740 0.038 0.000 0.241 114 N C 0.042 175.455 175.510 -0.163 0.000 1.279 114 N CA 0.067 52.963 53.050 -0.256 0.000 0.896 114 N CB 0.538 38.734 38.487 -0.485 0.000 1.118 114 N HN -0.207 nan 8.380 nan 0.000 0.438 115 D N -0.117 120.231 120.400 -0.086 0.000 2.501 115 D HA 0.116 4.779 4.640 0.038 0.000 0.226 115 D C 0.414 176.712 176.300 -0.004 0.000 1.198 115 D CA -0.299 53.675 54.000 -0.044 0.000 0.830 115 D CB -0.009 40.770 40.800 -0.036 0.000 1.014 115 D HN 0.540 nan 8.370 nan 0.000 0.496 116 L N -0.195 121.061 121.223 0.055 0.000 2.316 116 L HA 0.141 4.504 4.340 0.038 0.000 0.207 116 L C 2.062 179.036 176.870 0.174 0.000 1.070 116 L CA 1.403 56.326 54.840 0.139 0.000 0.820 116 L CB -0.550 41.678 42.059 0.281 0.000 0.992 116 L HN 0.096 nan 8.230 nan 0.000 0.466 117 S N -0.773 115.056 115.700 0.214 0.000 2.371 117 S HA -0.006 4.487 4.470 0.038 0.000 0.224 117 S C 1.068 175.721 174.600 0.089 0.000 1.029 117 S CA 0.776 59.090 58.200 0.190 0.000 0.978 117 S CB -0.272 63.060 63.200 0.220 0.000 0.833 117 S HN 0.320 nan 8.310 nan 0.000 0.466 118 M N 2.192 121.824 119.600 0.053 0.000 2.353 118 M HA 0.409 4.912 4.480 0.038 0.000 0.218 118 M C -3.157 173.159 176.300 0.027 0.000 1.044 118 M CA -1.423 53.896 55.300 0.032 0.000 0.615 118 M CB 1.275 33.886 32.600 0.017 0.000 1.531 118 M HN -0.015 nan 8.290 nan 0.000 0.378 119 P HA 0.203 nan 4.420 nan 0.000 0.267 119 P C 0.260 177.578 177.300 0.029 0.000 1.205 119 P CA 0.126 63.251 63.100 0.041 0.000 0.765 119 P CB 0.792 32.536 31.700 0.073 0.000 0.828 120 R N 2.209 122.731 120.500 0.037 0.000 2.279 120 R HA 0.229 4.592 4.340 0.038 0.000 0.195 120 R C 1.126 177.488 176.300 0.104 0.000 0.905 120 R CA 0.400 56.530 56.100 0.051 0.000 1.044 120 R CB 0.037 30.369 30.300 0.053 0.000 1.056 120 R HN 0.729 nan 8.270 nan 0.000 0.535 121 G N 2.479 111.359 108.800 0.134 0.000 2.246 121 G HA2 -0.296 3.687 3.960 0.038 0.000 0.273 121 G HA3 -0.296 3.687 3.960 0.038 0.000 0.273 121 G C 0.123 175.234 174.900 0.351 0.000 1.055 121 G CA 0.812 46.069 45.100 0.262 0.000 0.851 121 G HN 0.465 nan 8.290 nan 0.000 0.500 122 T N -3.410 111.245 114.554 0.169 0.000 2.888 122 T HA 0.804 5.177 4.350 0.038 0.000 0.288 122 T C 0.764 175.341 174.700 -0.205 0.000 1.063 122 T CA -1.143 60.971 62.100 0.025 0.000 1.010 122 T CB 1.634 70.518 68.868 0.027 0.000 1.214 122 T HN 0.144 nan 8.240 nan 0.000 0.533 123 M N 1.395 120.763 119.600 -0.387 0.000 2.113 123 M HA 0.198 4.701 4.480 0.038 0.000 0.288 123 M C 1.762 177.972 176.300 -0.150 0.000 1.225 123 M CA -0.214 54.897 55.300 -0.315 0.000 1.148 123 M CB 0.033 32.452 32.600 -0.303 0.000 1.388 123 M HN 0.723 nan 8.290 nan 0.000 0.469 124 Q N 1.138 120.868 119.800 -0.117 0.000 2.181 124 Q HA -0.185 4.177 4.340 0.038 0.000 0.205 124 Q C 1.030 176.991 176.000 -0.065 0.000 0.980 124 Q CA 1.810 57.565 55.803 -0.080 0.000 0.862 124 Q CB -0.532 28.163 28.738 -0.071 0.000 0.905 124 Q HN 0.736 nan 8.270 nan 0.000 0.429 125 D N -1.274 119.087 120.400 -0.065 0.000 2.336 125 D HA 0.037 4.700 4.640 0.038 0.000 0.229 125 D C 1.001 177.278 176.300 -0.038 0.000 1.061 125 D CA 0.791 54.764 54.000 -0.046 0.000 0.875 125 D CB -0.279 40.498 40.800 -0.038 0.000 0.904 125 D HN 0.275 nan 8.370 nan 0.000 0.525 126 G N -0.176 108.599 108.800 -0.042 0.000 2.159 126 G HA2 -0.257 3.726 3.960 0.038 0.000 0.256 126 G HA3 -0.257 3.726 3.960 0.038 0.000 0.256 126 G C 0.431 175.326 174.900 -0.007 0.000 0.977 126 G CA 0.774 45.864 45.100 -0.016 0.000 0.652 126 G HN 0.866 nan 8.290 nan 0.000 0.531 127 T N -2.708 111.827 114.554 -0.033 0.000 2.910 127 T HA 0.786 5.159 4.350 0.038 0.000 0.287 127 T C -0.069 174.614 174.700 -0.029 0.000 1.050 127 T CA 0.296 62.386 62.100 -0.018 0.000 1.011 127 T CB 2.219 71.075 68.868 -0.020 0.000 1.195 127 T HN 1.157 nan 8.240 nan 0.000 0.540 128 S N -0.949 114.771 115.700 0.034 0.000 2.537 128 S HA 0.480 4.973 4.470 0.038 0.000 0.301 128 S C 0.562 175.228 174.600 0.110 0.000 1.092 128 S CA -0.946 57.355 58.200 0.169 0.000 1.048 128 S CB 1.079 64.390 63.200 0.184 0.000 1.053 128 S HN 0.649 nan 8.310 nan 0.000 0.501 129 R N 1.841 122.440 120.500 0.166 0.000 2.334 129 R HA 0.234 4.597 4.340 0.038 0.000 0.216 129 R C -0.941 175.191 176.300 -0.279 0.000 0.905 129 R CA 0.268 56.273 56.100 -0.158 0.000 1.064 129 R CB -0.339 29.793 30.300 -0.279 0.000 1.046 129 R HN 0.511 nan 8.270 nan 0.000 0.508 130 F N -0.014 119.950 119.950 0.024 0.000 2.482 130 F HA 0.387 4.937 4.527 0.037 0.000 0.331 130 F C 0.412 176.196 175.800 -0.027 0.000 1.115 130 F CA -0.641 57.329 58.000 -0.050 0.000 0.955 130 F CB 2.001 40.906 39.000 -0.158 0.000 1.136 130 F HN -0.344 nan 8.300 nan 0.000 0.452 131 T N 1.798 116.473 114.554 0.201 0.000 2.876 131 T HA 0.545 4.918 4.350 0.038 0.000 0.289 131 T C -1.531 173.245 174.700 0.127 0.000 1.014 131 T CA -0.656 61.521 62.100 0.129 0.000 0.986 131 T CB 1.776 70.703 68.868 0.097 0.000 1.021 131 T HN 0.757 nan 8.240 nan 0.000 0.458 132 C N 3.590 122.974 119.300 0.141 0.000 2.642 132 C HA 0.579 5.062 4.460 0.038 0.000 0.344 132 C C 0.476 175.635 174.990 0.281 0.000 1.110 132 C CA -0.537 58.596 59.018 0.192 0.000 1.298 132 C CB -0.189 27.640 27.740 0.147 0.000 1.827 132 C HN 1.086 nan 8.230 nan 0.000 0.467 133 R N 3.845 124.473 120.500 0.213 0.000 3.758 133 R HA -0.191 4.172 4.340 0.038 0.000 0.299 133 R C 1.161 177.535 176.300 0.122 0.000 1.182 133 R CA 1.214 57.407 56.100 0.155 0.000 0.809 133 R CB -2.002 28.384 30.300 0.144 0.000 1.249 133 R HN 2.125 nan 8.270 nan 0.000 0.497 134 G N -0.452 108.418 108.800 0.116 0.000 2.179 134 G HA2 -0.366 3.617 3.960 0.038 0.000 0.260 134 G HA3 -0.366 3.617 3.960 0.038 0.000 0.260 134 G C 0.031 174.991 174.900 0.100 0.000 0.977 134 G CA 0.855 46.008 45.100 0.089 0.000 0.641 134 G HN 0.372 nan 8.290 nan 0.000 0.533 135 K N 1.338 121.825 120.400 0.145 0.000 2.207 135 K HA 0.543 4.886 4.320 0.038 0.000 0.255 135 K C -2.491 174.179 176.600 0.117 0.000 0.941 135 K CA -2.135 54.239 56.287 0.146 0.000 0.825 135 K CB 2.457 35.100 32.500 0.239 0.000 1.119 135 K HN 0.014 nan 8.250 nan 0.000 0.430 136 P HA 0.122 nan 4.420 nan 0.000 0.271 136 P C -0.691 176.592 177.300 -0.028 0.000 1.216 136 P CA -0.059 63.056 63.100 0.024 0.000 0.776 136 P CB 0.610 32.301 31.700 -0.014 0.000 0.881 137 I N 2.690 123.247 120.570 -0.022 0.000 2.474 137 I HA 0.298 4.491 4.170 0.038 0.000 0.294 137 I C 0.820 176.928 176.117 -0.016 0.000 1.005 137 I CA -0.935 60.316 61.300 -0.080 0.000 1.113 137 I CB 0.819 38.729 38.000 -0.151 0.000 1.289 137 I HN 0.420 nan 8.210 nan 0.000 0.436 138 H N 4.136 123.258 119.070 0.087 0.000 2.690 138 H HA 0.248 4.826 4.556 0.038 0.000 0.365 138 H C 0.256 175.715 175.328 0.218 0.000 1.142 138 H CA 0.184 56.347 56.048 0.191 0.000 1.417 138 H CB 0.598 30.448 29.762 0.146 0.000 1.446 138 H HN 0.403 nan 8.280 nan 0.000 0.599 139 H N 0.783 120.085 119.070 0.387 0.000 2.544 139 H HA 0.119 4.698 4.556 0.038 0.000 0.365 139 H C -0.737 174.803 175.328 0.354 0.000 1.268 139 H CA -0.067 56.205 56.048 0.374 0.000 1.400 139 H CB 1.017 30.950 29.762 0.284 0.000 1.538 139 H HN 0.367 nan 8.280 nan 0.000 0.597 140 F N 1.317 121.414 119.950 0.245 0.000 2.539 140 F HA 0.187 4.738 4.527 0.041 0.000 0.328 140 F C -0.006 175.865 175.800 0.118 0.000 1.148 140 F CA -0.966 57.110 58.000 0.126 0.000 0.940 140 F CB 0.186 39.217 39.000 0.053 0.000 1.194 140 F HN 0.558 nan 8.300 nan 0.000 0.438 141 L N 6.050 127.043 121.223 -0.384 0.000 3.976 141 L HA -0.290 4.073 4.340 0.038 0.000 0.418 141 L C 1.194 178.008 176.870 -0.093 0.000 1.177 141 L CA 0.935 55.559 54.840 -0.359 0.000 0.968 141 L CB -1.938 39.735 42.059 -0.644 0.000 1.933 141 L HN 1.217 nan 8.230 nan 0.000 0.976 142 G N -1.072 107.734 108.800 0.009 0.000 2.168 142 G HA2 -0.390 3.593 3.960 0.038 0.000 0.257 142 G HA3 -0.390 3.593 3.960 0.038 0.000 0.257 142 G C 0.680 175.638 174.900 0.097 0.000 0.997 142 G CA 1.439 46.562 45.100 0.038 0.000 0.708 142 G HN 0.698 nan 8.290 nan 0.000 0.520 143 T N -4.817 109.821 114.554 0.141 0.000 3.221 143 T HA 0.459 4.832 4.350 0.038 0.000 0.250 143 T C 1.203 176.033 174.700 0.217 0.000 0.988 143 T CA 1.143 63.334 62.100 0.151 0.000 1.163 143 T CB 0.185 69.126 68.868 0.122 0.000 1.098 143 T HN 1.330 nan 8.240 nan 0.000 0.422 144 S N 2.014 117.853 115.700 0.231 0.000 3.527 144 S HA -0.135 4.357 4.470 0.038 0.000 0.409 144 S C 0.890 175.556 174.600 0.110 0.000 0.900 144 S CA 0.736 59.052 58.200 0.193 0.000 1.320 144 S CB -1.827 61.556 63.200 0.304 0.000 0.915 144 S HN 1.091 nan 8.310 nan 0.000 0.575 145 T N -2.515 112.054 114.554 0.025 0.000 3.107 145 T HA 0.237 4.610 4.350 0.038 0.000 0.249 145 T C 0.403 175.231 174.700 0.213 0.000 1.096 145 T CA -0.020 62.108 62.100 0.047 0.000 1.012 145 T CB -0.212 68.681 68.868 0.042 0.000 0.977 145 T HN 0.323 nan 8.240 nan 0.000 0.527 146 F N 2.963 122.982 119.950 0.115 0.000 2.733 146 F HA 0.663 5.214 4.527 0.039 0.000 0.344 146 F C 0.784 176.660 175.800 0.126 0.000 1.179 146 F CA -1.471 56.654 58.000 0.208 0.000 1.316 146 F CB -1.153 37.937 39.000 0.149 0.000 1.577 146 F HN 0.186 nan 8.300 nan 0.000 0.591 147 S N -0.451 115.277 115.700 0.045 0.000 2.537 147 S HA 0.262 4.755 4.470 0.038 0.000 0.271 147 S C 0.579 174.904 174.600 -0.457 0.000 1.148 147 S CA -0.529 57.620 58.200 -0.085 0.000 0.868 147 S CB 1.352 64.529 63.200 -0.039 0.000 1.115 147 S HN 0.386 nan 8.310 nan 0.000 0.461 148 Q N 1.054 120.663 119.800 -0.319 0.000 2.170 148 Q HA 0.000 4.363 4.340 0.038 0.000 0.203 148 Q C -0.650 174.957 176.000 -0.654 0.000 0.976 148 Q CA 1.441 56.913 55.803 -0.551 0.000 0.858 148 Q CB 0.061 28.744 28.738 -0.091 0.000 0.907 148 Q HN 0.664 nan 8.270 nan 0.000 0.433 149 Y N -1.630 118.563 120.300 -0.178 0.000 2.477 149 Y HA 0.418 4.991 4.550 0.038 0.000 0.347 149 Y C -0.088 175.837 175.900 0.041 0.000 0.981 149 Y CA -0.775 57.272 58.100 -0.088 0.000 1.033 149 Y CB 2.465 40.909 38.460 -0.026 0.000 1.245 149 Y HN -0.312 nan 8.280 nan 0.000 0.455 150 T N 1.422 116.084 114.554 0.179 0.000 2.865 150 T HA 0.786 5.159 4.350 0.038 0.000 0.294 150 T C -1.849 172.917 174.700 0.109 0.000 1.119 150 T CA -0.558 61.685 62.100 0.238 0.000 1.007 150 T CB 1.272 70.279 68.868 0.232 0.000 1.225 150 T HN 0.337 nan 8.240 nan 0.000 0.515 151 V N 3.081 123.017 119.914 0.037 0.000 2.540 151 V HA 0.760 4.903 4.120 0.038 0.000 0.302 151 V C -0.168 175.951 176.094 0.042 0.000 1.035 151 V CA -0.673 61.628 62.300 0.002 0.000 0.873 151 V CB 1.350 33.127 31.823 -0.078 0.000 0.992 151 V HN 0.856 nan 8.190 nan 0.000 0.428 152 V N 0.298 120.225 119.914 0.022 0.000 2.962 152 V HA 0.674 4.817 4.120 0.038 0.000 0.313 152 V C -0.440 175.646 176.094 -0.013 0.000 1.099 152 V CA -0.855 61.454 62.300 0.015 0.000 0.971 152 V CB 2.168 34.008 31.823 0.029 0.000 1.028 152 V HN 0.740 nan 8.190 nan 0.000 0.430 153 D N 1.942 122.325 120.400 -0.028 0.000 2.399 153 D HA 0.051 4.713 4.640 0.038 0.000 0.241 153 D C 0.929 177.225 176.300 -0.007 0.000 1.133 153 D CA 0.571 54.558 54.000 -0.022 0.000 0.890 153 D CB 1.852 42.627 40.800 -0.041 0.000 1.201 153 D HN 0.952 nan 8.370 nan 0.000 0.432 154 E N 1.491 121.700 120.200 0.016 0.000 2.118 154 E HA -0.199 4.174 4.350 0.038 0.000 0.195 154 E C 1.974 178.573 176.600 -0.001 0.000 0.992 154 E CA 0.892 57.304 56.400 0.021 0.000 0.804 154 E CB -0.062 29.676 29.700 0.063 0.000 0.741 154 E HN 0.627 nan 8.360 nan 0.000 0.458 155 I N -1.847 118.712 120.570 -0.018 0.000 3.083 155 I HA -0.029 4.164 4.170 0.038 0.000 0.273 155 I C 1.018 177.106 176.117 -0.049 0.000 1.297 155 I CA 0.774 62.052 61.300 -0.037 0.000 1.452 155 I CB 0.249 38.217 38.000 -0.053 0.000 1.078 155 I HN -0.120 nan 8.210 nan 0.000 0.484 156 S N 0.549 116.223 115.700 -0.044 0.000 2.588 156 S HA 0.440 4.933 4.470 0.038 0.000 0.245 156 S C -0.113 174.464 174.600 -0.038 0.000 1.021 156 S CA -0.312 57.855 58.200 -0.055 0.000 1.006 156 S CB 0.593 63.766 63.200 -0.046 0.000 0.830 156 S HN 0.306 nan 8.310 nan 0.000 0.468 157 V N 1.053 120.951 119.914 -0.028 0.000 3.012 157 V HA 0.871 5.014 4.120 0.038 0.000 0.307 157 V C -1.717 174.370 176.094 -0.011 0.000 1.166 157 V CA -0.642 61.648 62.300 -0.017 0.000 0.974 157 V CB 1.997 33.816 31.823 -0.005 0.000 1.040 157 V HN 0.247 nan 8.190 nan 0.000 0.428 158 A N 5.082 127.899 122.820 -0.005 0.000 2.356 158 A HA 0.721 5.064 4.320 0.038 0.000 0.310 158 A C -0.611 176.979 177.584 0.009 0.000 1.075 158 A CA -0.758 51.282 52.037 0.005 0.000 0.746 158 A CB 1.397 20.404 19.000 0.012 0.000 1.221 158 A HN 0.891 nan 8.150 nan 0.000 0.443 159 K N 2.549 122.955 120.400 0.010 0.000 2.368 159 K HA 0.454 4.797 4.320 0.038 0.000 0.282 159 K C -0.293 176.316 176.600 0.014 0.000 1.035 159 K CA -0.020 56.273 56.287 0.010 0.000 0.973 159 K CB 0.143 32.648 32.500 0.010 0.000 0.957 159 K HN 0.698 nan 8.250 nan 0.000 0.474 160 I N -0.764 119.814 120.570 0.014 0.000 3.170 160 I HA 0.379 4.572 4.170 0.038 0.000 0.312 160 I C -0.268 175.858 176.117 0.015 0.000 1.085 160 I CA -1.238 60.072 61.300 0.018 0.000 0.999 160 I CB 1.358 39.371 38.000 0.022 0.000 1.233 160 I HN 0.485 nan 8.210 nan 0.000 0.467 161 D N 1.803 122.214 120.400 0.018 0.000 2.533 161 D HA 0.037 4.700 4.640 0.038 0.000 0.236 161 D C 1.093 177.400 176.300 0.011 0.000 1.137 161 D CA 0.706 54.714 54.000 0.013 0.000 0.867 161 D CB 1.754 42.563 40.800 0.015 0.000 1.170 161 D HN 0.741 nan 8.370 nan 0.000 0.474 162 A N 3.827 126.651 122.820 0.006 0.000 2.070 162 A HA -0.032 4.311 4.320 0.038 0.000 0.220 162 A C 1.834 179.421 177.584 0.005 0.000 1.159 162 A CA 1.694 53.734 52.037 0.005 0.000 0.656 162 A CB -0.148 18.854 19.000 0.002 0.000 0.800 162 A HN 0.606 nan 8.150 nan 0.000 0.453 163 A N -0.525 122.297 122.820 0.004 0.000 2.345 163 A HA 0.436 4.779 4.320 0.038 0.000 0.225 163 A C 0.945 178.537 177.584 0.014 0.000 1.243 163 A CA 0.099 52.138 52.037 0.003 0.000 0.875 163 A CB -0.285 18.711 19.000 -0.007 0.000 0.929 163 A HN 0.271 nan 8.150 nan 0.000 0.502 164 S N 2.687 118.402 115.700 0.025 0.000 2.549 164 S HA 0.287 4.780 4.470 0.038 0.000 0.286 164 S C -2.464 172.165 174.600 0.048 0.000 1.314 164 S CA -0.361 57.868 58.200 0.049 0.000 1.062 164 S CB 0.319 63.544 63.200 0.040 0.000 0.865 164 S HN 0.384 nan 8.310 nan 0.000 0.498 165 P HA 0.219 nan 4.420 nan 0.000 0.284 165 P C 0.388 177.705 177.300 0.027 0.000 1.343 165 P CA -0.308 62.827 63.100 0.059 0.000 0.826 165 P CB 0.406 32.164 31.700 0.097 0.000 0.956 166 L N 2.551 123.784 121.223 0.016 0.000 2.191 166 L HA -0.149 4.213 4.340 0.038 0.000 0.212 166 L C 2.340 179.211 176.870 0.001 0.000 1.103 166 L CA 1.330 56.173 54.840 0.005 0.000 0.769 166 L CB -0.630 41.435 42.059 0.011 0.000 0.908 166 L HN 0.390 nan 8.230 nan 0.000 0.438 167 E N 0.923 121.128 120.200 0.008 0.000 2.478 167 E HA -0.162 4.211 4.350 0.038 0.000 0.198 167 E C 1.315 177.903 176.600 -0.020 0.000 1.046 167 E CA 0.832 57.235 56.400 0.006 0.000 0.870 167 E CB 0.129 29.836 29.700 0.013 0.000 0.818 167 E HN 0.521 nan 8.360 nan 0.000 0.527 168 K N 0.524 120.893 120.400 -0.052 0.000 2.273 168 K HA 0.064 4.407 4.320 0.038 0.000 0.206 168 K C 2.239 178.691 176.600 -0.247 0.000 1.072 168 K CA 0.942 57.145 56.287 -0.141 0.000 0.953 168 K CB 0.163 32.578 32.500 -0.142 0.000 1.043 168 K HN 0.095 nan 8.250 nan 0.000 0.477 169 V N 0.890 120.661 119.914 -0.239 0.000 3.141 169 V HA -0.163 3.980 4.120 0.038 0.000 0.265 169 V C 2.468 178.501 176.094 -0.102 0.000 1.126 169 V CA 1.108 63.255 62.300 -0.255 0.000 1.141 169 V CB -1.669 30.047 31.823 -0.179 0.000 0.743 169 V HN 0.432 nan 8.190 nan 0.000 0.492 170 C N -0.062 119.207 119.300 -0.051 0.000 2.403 170 C HA -0.130 4.353 4.460 0.038 0.000 0.282 170 C C 2.415 177.421 174.990 0.026 0.000 1.297 170 C CA 0.804 59.824 59.018 0.005 0.000 1.785 170 C CB -1.996 25.758 27.740 0.023 0.000 1.963 170 C HN 0.581 nan 8.230 nan 0.000 0.507 171 L N 0.426 121.647 121.223 -0.004 0.000 2.362 171 L HA 0.011 4.374 4.340 0.038 0.000 0.219 171 L C 2.672 179.625 176.870 0.139 0.000 1.134 171 L CA 1.100 55.973 54.840 0.055 0.000 0.807 171 L CB -0.479 41.595 42.059 0.024 0.000 0.927 171 L HN 0.348 nan 8.230 nan 0.000 0.447 172 I N 0.003 120.630 120.570 0.095 0.000 2.614 172 I HA -0.170 4.023 4.170 0.038 0.000 0.258 172 I C 2.435 178.730 176.117 0.296 0.000 1.189 172 I CA 1.120 62.525 61.300 0.175 0.000 1.462 172 I CB -0.518 37.535 38.000 0.089 0.000 1.092 172 I HN 0.245 nan 8.210 nan 0.000 0.442 173 G N -0.946 108.004 108.800 0.251 0.000 2.534 173 G HA2 -0.170 3.813 3.960 0.038 0.000 0.217 173 G HA3 -0.170 3.813 3.960 0.038 0.000 0.217 173 G C 1.219 176.426 174.900 0.511 0.000 1.128 173 G CA 0.928 46.209 45.100 0.302 0.000 0.784 173 G HN 0.504 nan 8.290 nan 0.000 0.542 174 C N -2.558 117.038 119.300 0.493 0.000 3.251 174 C HA 0.460 4.943 4.460 0.038 0.000 0.224 174 C C 2.861 178.099 174.990 0.414 0.000 2.525 174 C CA 1.473 60.870 59.018 0.633 0.000 1.189 174 C CB -0.398 27.591 27.740 0.416 0.000 1.338 174 C HN 0.324 nan 8.230 nan 0.000 0.697 175 G N 0.307 109.258 108.800 0.251 0.000 2.421 175 G HA2 -0.138 3.845 3.960 0.038 0.000 0.216 175 G HA3 -0.138 3.845 3.960 0.038 0.000 0.216 175 G C 1.348 176.325 174.900 0.129 0.000 1.171 175 G CA 1.390 46.595 45.100 0.176 0.000 0.775 175 G HN 0.598 nan 8.290 nan 0.000 0.543 176 F N 2.270 122.234 119.950 0.024 0.000 2.075 176 F HA -0.082 4.463 4.527 0.029 0.000 0.297 176 F C 2.886 178.640 175.800 -0.078 0.000 1.113 176 F CA 2.001 59.964 58.000 -0.063 0.000 1.218 176 F CB -0.355 38.549 39.000 -0.160 0.000 0.984 176 F HN 0.150 nan 8.300 nan 0.000 0.472 177 S N -0.364 115.230 115.700 -0.177 0.000 2.382 177 S HA -0.176 4.317 4.470 0.038 0.000 0.228 177 S C 1.940 176.396 174.600 -0.239 0.000 1.027 177 S CA 1.637 59.631 58.200 -0.343 0.000 0.991 177 S CB -0.709 62.185 63.200 -0.510 0.000 0.823 177 S HN 0.494 nan 8.310 nan 0.000 0.469 178 T N 1.597 116.083 114.554 -0.113 0.000 2.674 178 T HA -0.065 4.308 4.350 0.038 0.000 0.265 178 T C 2.068 176.723 174.700 -0.076 0.000 1.039 178 T CA 1.500 63.599 62.100 -0.001 0.000 1.150 178 T CB -0.858 68.127 68.868 0.195 0.000 0.864 178 T HN 0.551 nan 8.240 nan 0.000 0.427 179 G N -0.557 108.172 108.800 -0.120 0.000 2.394 179 G HA2 -0.180 3.803 3.960 0.038 0.000 0.214 179 G HA3 -0.180 3.803 3.960 0.038 0.000 0.214 179 G C 1.404 176.152 174.900 -0.253 0.000 1.176 179 G CA 0.491 45.496 45.100 -0.158 0.000 0.786 179 G HN 0.501 nan 8.290 nan 0.000 0.533 180 Y N 1.848 121.813 120.300 -0.559 0.000 2.128 180 Y HA -0.073 4.497 4.550 0.035 0.000 0.284 180 Y C 2.816 178.505 175.900 -0.351 0.000 1.154 180 Y CA 1.827 59.583 58.100 -0.574 0.000 1.149 180 Y CB -0.405 37.380 38.460 -1.125 0.000 0.976 180 Y HN 0.143 nan 8.280 nan 0.000 0.505 181 G N -1.501 107.213 108.800 -0.144 0.000 2.422 181 G HA2 -0.223 3.760 3.960 0.038 0.000 0.218 181 G HA3 -0.223 3.760 3.960 0.038 0.000 0.218 181 G C 1.830 176.515 174.900 -0.360 0.000 1.140 181 G CA 0.955 45.789 45.100 -0.443 0.000 0.775 181 G HN 0.429 nan 8.290 nan 0.000 0.545 182 S N 0.990 116.558 115.700 -0.220 0.000 2.374 182 S HA -0.104 4.389 4.470 0.038 0.000 0.227 182 S C 2.722 177.320 174.600 -0.003 0.000 1.037 182 S CA 1.389 59.549 58.200 -0.066 0.000 1.024 182 S CB -0.313 62.905 63.200 0.031 0.000 0.861 182 S HN 0.607 nan 8.310 nan 0.000 0.456 183 A N 1.024 123.699 122.820 -0.241 0.000 1.855 183 A HA 0.024 4.367 4.320 0.038 0.000 0.213 183 A C 2.427 179.847 177.584 -0.273 0.000 1.195 183 A CA 1.525 53.395 52.037 -0.277 0.000 0.610 183 A CB -0.841 17.837 19.000 -0.537 0.000 0.837 183 A HN 0.556 nan 8.150 nan 0.000 0.444 184 V N -2.299 117.380 119.914 -0.392 0.000 2.878 184 V HA 0.109 4.252 4.120 0.038 0.000 0.250 184 V C 1.906 177.846 176.094 -0.256 0.000 1.075 184 V CA 2.278 64.368 62.300 -0.350 0.000 1.096 184 V CB -0.327 31.230 31.823 -0.442 0.000 0.724 184 V HN 0.525 nan 8.190 nan 0.000 0.467 185 K N -0.322 119.899 120.400 -0.299 0.000 2.306 185 K HA 0.220 4.563 4.320 0.038 0.000 0.200 185 K C 1.814 178.303 176.600 -0.186 0.000 1.083 185 K CA 1.095 57.213 56.287 -0.281 0.000 0.959 185 K CB 0.714 32.901 32.500 -0.521 0.000 0.994 185 K HN 0.317 nan 8.250 nan 0.000 0.492 186 V N 1.028 120.845 119.914 -0.161 0.000 2.341 186 V HA 0.023 4.166 4.120 0.038 0.000 0.240 186 V C 2.293 178.379 176.094 -0.013 0.000 1.035 186 V CA 1.766 64.022 62.300 -0.073 0.000 1.033 186 V CB -0.145 31.647 31.823 -0.052 0.000 0.678 186 V HN 0.417 nan 8.190 nan 0.000 0.464 187 A N -0.965 121.869 122.820 0.024 0.000 1.968 187 A HA -0.103 4.240 4.320 0.038 0.000 0.217 187 A C 1.213 178.763 177.584 -0.056 0.000 1.169 187 A CA 1.030 53.092 52.037 0.042 0.000 0.638 187 A CB -0.377 18.674 19.000 0.085 0.000 0.812 187 A HN 0.605 nan 8.150 nan 0.000 0.446 188 K N -0.749 119.563 120.400 -0.146 0.000 3.393 188 K HA -0.109 4.234 4.320 0.038 0.000 0.272 188 K C -0.463 175.910 176.600 -0.378 0.000 1.004 188 K CA 0.289 56.469 56.287 -0.179 0.000 0.764 188 K CB -2.141 30.324 32.500 -0.058 0.000 1.373 188 K HN 0.256 nan 8.250 nan 0.000 0.458 189 V N 1.406 120.945 119.914 -0.626 0.000 2.814 189 V HA -0.051 4.092 4.120 0.038 0.000 0.307 189 V C 1.336 177.193 176.094 -0.394 0.000 1.089 189 V CA 0.909 62.636 62.300 -0.955 0.000 1.212 189 V CB 0.887 32.352 31.823 -0.598 0.000 0.912 189 V HN 0.560 nan 8.190 nan 0.000 0.497 190 T N 2.531 116.976 114.554 -0.182 0.000 2.945 190 T HA 0.456 4.829 4.350 0.038 0.000 0.286 190 T C -0.335 174.391 174.700 0.042 0.000 1.025 190 T CA -0.774 61.341 62.100 0.025 0.000 1.039 190 T CB 1.376 70.337 68.868 0.155 0.000 1.068 190 T HN 0.665 nan 8.240 nan 0.000 0.497 191 Q N 0.125 119.942 119.800 0.028 0.000 2.300 191 Q HA 0.368 4.731 4.340 0.038 0.000 0.280 191 Q C 1.387 177.417 176.000 0.050 0.000 1.033 191 Q CA 1.350 57.170 55.803 0.029 0.000 0.903 191 Q CB -0.266 28.484 28.738 0.019 0.000 1.195 191 Q HN 1.283 nan 8.270 nan 0.000 0.386 192 G N 2.296 111.126 108.800 0.050 0.000 2.176 192 G HA2 -0.310 3.673 3.960 0.038 0.000 0.253 192 G HA3 -0.310 3.673 3.960 0.038 0.000 0.253 192 G C 0.086 175.034 174.900 0.080 0.000 0.979 192 G CA 0.355 45.487 45.100 0.053 0.000 0.641 192 G HN 0.892 nan 8.290 nan 0.000 0.530 193 S N -0.598 115.179 115.700 0.127 0.000 2.645 193 S HA 0.689 5.182 4.470 0.038 0.000 0.266 193 S C 0.110 174.812 174.600 0.170 0.000 1.258 193 S CA 0.478 58.793 58.200 0.192 0.000 0.990 193 S CB 1.817 65.257 63.200 0.400 0.000 0.967 193 S HN 0.533 nan 8.310 nan 0.000 0.556 194 T N 1.121 115.780 114.554 0.175 0.000 2.771 194 T HA 0.545 4.918 4.350 0.038 0.000 0.281 194 T C -0.574 174.251 174.700 0.207 0.000 0.982 194 T CA -0.416 61.769 62.100 0.141 0.000 0.978 194 T CB 0.128 69.046 68.868 0.082 0.000 0.930 194 T HN 0.761 nan 8.240 nan 0.000 0.447 195 C N 2.769 122.193 119.300 0.206 0.000 2.493 195 C HA 0.939 5.422 4.460 0.038 0.000 0.326 195 C C 0.319 175.428 174.990 0.198 0.000 1.200 195 C CA -0.818 58.376 59.018 0.293 0.000 1.739 195 C CB 0.892 28.832 27.740 0.333 0.000 2.300 195 C HN 1.000 nan 8.230 nan 0.000 0.500 196 A N 1.888 124.858 122.820 0.250 0.000 2.343 196 A HA 0.787 5.130 4.320 0.038 0.000 0.308 196 A C -1.151 176.606 177.584 0.289 0.000 1.092 196 A CA -0.284 51.838 52.037 0.141 0.000 0.751 196 A CB 0.885 19.941 19.000 0.093 0.000 1.203 196 A HN 0.725 nan 8.150 nan 0.000 0.452 197 V N 2.846 122.833 119.914 0.122 0.000 2.378 197 V HA 0.400 4.543 4.120 0.038 0.000 0.288 197 V C -1.168 174.977 176.094 0.084 0.000 1.016 197 V CA -0.242 62.185 62.300 0.212 0.000 0.840 197 V CB 0.735 32.607 31.823 0.082 0.000 0.994 197 V HN 0.709 nan 8.190 nan 0.000 0.431 198 F N 3.054 123.096 119.950 0.154 0.000 2.391 198 F HA 0.723 5.273 4.527 0.037 0.000 0.359 198 F C 0.910 176.784 175.800 0.123 0.000 1.122 198 F CA -0.071 58.004 58.000 0.125 0.000 1.120 198 F CB 1.462 40.531 39.000 0.116 0.000 1.142 198 F HN 0.761 nan 8.300 nan 0.000 0.483 199 G N 4.142 113.085 108.800 0.238 0.000 3.434 199 G HA2 -0.120 3.863 3.960 0.038 0.000 0.686 199 G HA3 -0.120 3.863 3.960 0.038 0.000 0.686 199 G C -0.812 174.173 174.900 0.142 0.000 1.099 199 G CA -1.077 44.136 45.100 0.187 0.000 0.931 199 G HN 0.690 nan 8.290 nan 0.000 0.520 200 L N 2.676 123.977 121.223 0.131 0.000 3.154 200 L HA 0.441 4.803 4.340 0.038 0.000 0.266 200 L C 1.592 178.520 176.870 0.096 0.000 1.300 200 L CA 0.049 54.959 54.840 0.117 0.000 1.028 200 L CB 0.194 42.349 42.059 0.159 0.000 1.412 200 L HN 0.758 nan 8.230 nan 0.000 0.564 201 G N -0.487 108.365 108.800 0.086 0.000 2.494 201 G HA2 0.323 4.306 3.960 0.038 0.000 0.270 201 G HA3 0.323 4.306 3.960 0.038 0.000 0.270 201 G C 1.062 176.002 174.900 0.067 0.000 1.423 201 G CA 0.248 45.389 45.100 0.069 0.000 1.055 201 G HN 0.241 nan 8.290 nan 0.000 0.536 202 G N -1.344 107.492 108.800 0.060 0.000 2.440 202 G HA2 -0.150 3.833 3.960 0.038 0.000 0.218 202 G HA3 -0.150 3.833 3.960 0.038 0.000 0.218 202 G C 1.623 176.565 174.900 0.070 0.000 1.154 202 G CA 1.492 46.633 45.100 0.069 0.000 0.767 202 G HN 0.412 nan 8.290 nan 0.000 0.552 203 V N 1.331 121.283 119.914 0.065 0.000 2.379 203 V HA 0.000 4.143 4.120 0.038 0.000 0.245 203 V C 3.111 179.219 176.094 0.024 0.000 1.044 203 V CA 1.851 64.181 62.300 0.051 0.000 1.036 203 V CB -0.991 30.875 31.823 0.072 0.000 0.664 203 V HN 0.425 nan 8.190 nan 0.000 0.453 204 G N -0.113 108.714 108.800 0.046 0.000 2.408 204 G HA2 -0.173 3.810 3.960 0.038 0.000 0.217 204 G HA3 -0.173 3.810 3.960 0.038 0.000 0.217 204 G C 1.592 176.497 174.900 0.007 0.000 1.150 204 G CA 0.710 45.830 45.100 0.032 0.000 0.776 204 G HN 0.457 nan 8.290 nan 0.000 0.542 205 L N 0.847 122.093 121.223 0.038 0.000 2.083 205 L HA -0.085 4.278 4.340 0.038 0.000 0.209 205 L C 3.110 180.006 176.870 0.043 0.000 1.083 205 L CA 1.177 56.046 54.840 0.049 0.000 0.752 205 L CB -0.285 41.820 42.059 0.078 0.000 0.899 205 L HN 0.169 nan 8.230 nan 0.000 0.433 206 S N -0.708 115.009 115.700 0.029 0.000 2.406 206 S HA -0.104 4.389 4.470 0.038 0.000 0.228 206 S C 2.052 176.587 174.600 -0.109 0.000 1.020 206 S CA 0.837 59.034 58.200 -0.005 0.000 0.965 206 S CB -0.086 63.061 63.200 -0.088 0.000 0.798 206 S HN 0.152 nan 8.310 nan 0.000 0.488 207 V N 2.338 122.146 119.914 -0.177 0.000 2.332 207 V HA -0.191 3.952 4.120 0.038 0.000 0.248 207 V C 2.061 177.960 176.094 -0.324 0.000 1.055 207 V CA 1.571 63.654 62.300 -0.362 0.000 1.038 207 V CB -0.685 30.858 31.823 -0.467 0.000 0.651 207 V HN 0.458 nan 8.190 nan 0.000 0.450 208 I N -0.744 119.723 120.570 -0.171 0.000 2.208 208 I HA -0.336 3.857 4.170 0.038 0.000 0.245 208 I C 2.551 178.639 176.117 -0.049 0.000 1.097 208 I CA 1.899 63.137 61.300 -0.103 0.000 1.363 208 I CB -0.346 37.635 38.000 -0.032 0.000 1.051 208 I HN 0.281 nan 8.210 nan 0.000 0.413 209 M N 0.242 119.861 119.600 0.032 0.000 2.082 209 M HA -0.192 4.311 4.480 0.038 0.000 0.258 209 M C 2.368 178.730 176.300 0.104 0.000 1.069 209 M CA 2.268 57.662 55.300 0.156 0.000 1.102 209 M CB -0.960 31.839 32.600 0.332 0.000 1.336 209 M HN 0.399 nan 8.290 nan 0.000 0.404 210 G N -0.825 107.910 108.800 -0.109 0.000 2.408 210 G HA2 -0.173 3.810 3.960 0.038 0.000 0.217 210 G HA3 -0.173 3.810 3.960 0.038 0.000 0.217 210 G C 1.487 176.170 174.900 -0.361 0.000 1.150 210 G CA 0.869 45.639 45.100 -0.551 0.000 0.776 210 G HN 0.478 nan 8.290 nan 0.000 0.542 211 C N 0.106 119.238 119.300 -0.281 0.000 2.425 211 C HA 0.045 4.528 4.460 0.038 0.000 0.277 211 C C 2.717 177.649 174.990 -0.097 0.000 1.280 211 C CA 1.197 60.101 59.018 -0.190 0.000 1.744 211 C CB -0.564 27.088 27.740 -0.147 0.000 1.989 211 C HN 0.568 nan 8.230 nan 0.000 0.491 212 K N 1.189 121.557 120.400 -0.053 0.000 2.057 212 K HA -0.082 4.261 4.320 0.038 0.000 0.206 212 K C 2.107 178.714 176.600 0.012 0.000 1.050 212 K CA 1.459 57.745 56.287 -0.001 0.000 0.935 212 K CB -0.284 32.236 32.500 0.033 0.000 0.715 212 K HN 0.385 nan 8.250 nan 0.000 0.439 213 A N 0.848 123.678 122.820 0.017 0.000 1.972 213 A HA -0.049 4.294 4.320 0.038 0.000 0.219 213 A C 2.151 179.728 177.584 -0.010 0.000 1.169 213 A CA 1.682 53.749 52.037 0.050 0.000 0.635 213 A CB -0.566 18.514 19.000 0.132 0.000 0.810 213 A HN 0.458 nan 8.150 nan 0.000 0.446 214 A N -1.901 120.870 122.820 -0.082 0.000 2.238 214 A HA 0.412 4.755 4.320 0.038 0.000 0.208 214 A C 1.711 179.268 177.584 -0.045 0.000 1.177 214 A CA 1.185 53.169 52.037 -0.089 0.000 0.804 214 A CB -0.823 18.076 19.000 -0.169 0.000 0.823 214 A HN 1.872 nan 8.150 nan 0.000 0.482 215 G N -1.800 106.988 108.800 -0.020 0.000 2.132 215 G HA2 0.126 4.108 3.960 0.038 0.000 0.234 215 G HA3 0.126 4.108 3.960 0.038 0.000 0.234 215 G C 0.412 175.319 174.900 0.012 0.000 0.989 215 G CA 0.189 45.290 45.100 0.003 0.000 0.676 215 G HN 1.590 nan 8.290 nan 0.000 0.522 216 A N -0.125 122.700 122.820 0.007 0.000 2.561 216 A HA 0.674 5.017 4.320 0.038 0.000 0.234 216 A C 1.720 179.328 177.584 0.040 0.000 1.055 216 A CA 1.178 53.238 52.037 0.040 0.000 0.756 216 A CB 0.371 19.398 19.000 0.046 0.000 0.986 216 A HN 1.835 nan 8.150 nan 0.000 0.505 217 A N 2.975 125.826 122.820 0.051 0.000 1.970 217 A HA 0.160 4.503 4.320 0.038 0.000 0.216 217 A C 1.200 178.805 177.584 0.035 0.000 1.170 217 A CA 0.884 52.945 52.037 0.039 0.000 0.645 217 A CB 0.056 19.080 19.000 0.040 0.000 0.816 217 A HN 0.781 nan 8.150 nan 0.000 0.447 218 R N -1.094 119.433 120.500 0.045 0.000 2.621 218 R HA 0.679 5.042 4.340 0.038 0.000 0.284 218 R C -1.792 174.534 176.300 0.043 0.000 0.998 218 R CA -0.330 55.790 56.100 0.034 0.000 0.895 218 R CB 1.863 32.180 30.300 0.029 0.000 1.195 218 R HN 0.211 nan 8.270 nan 0.000 0.450 219 I N 4.585 125.167 120.570 0.020 0.000 2.476 219 I HA 0.342 4.535 4.170 0.038 0.000 0.281 219 I C -0.579 175.526 176.117 -0.020 0.000 1.040 219 I CA -0.434 60.877 61.300 0.018 0.000 1.094 219 I CB 1.703 39.707 38.000 0.007 0.000 1.219 219 I HN 0.430 nan 8.210 nan 0.000 0.450 220 I N 5.403 125.954 120.570 -0.030 0.000 2.304 220 I HA 0.384 4.577 4.170 0.038 0.000 0.291 220 I C 0.939 176.973 176.117 -0.138 0.000 1.018 220 I CA -0.262 60.981 61.300 -0.097 0.000 1.260 220 I CB 1.259 39.196 38.000 -0.105 0.000 1.390 220 I HN 0.580 nan 8.210 nan 0.000 0.475 221 G N 5.650 114.346 108.800 -0.174 0.000 2.395 221 G HA2 0.544 4.527 3.960 0.038 0.000 0.283 221 G HA3 0.544 4.527 3.960 0.038 0.000 0.283 221 G C -0.655 174.098 174.900 -0.245 0.000 1.178 221 G CA -0.248 44.752 45.100 -0.167 0.000 0.837 221 G HN 0.368 nan 8.290 nan 0.000 0.518 222 V N 2.803 122.596 119.914 -0.203 0.000 2.483 222 V HA 0.549 4.692 4.120 0.038 0.000 0.297 222 V C -0.905 175.228 176.094 0.065 0.000 1.027 222 V CA -0.735 61.448 62.300 -0.196 0.000 0.855 222 V CB 1.779 33.214 31.823 -0.648 0.000 0.995 222 V HN 0.813 nan 8.190 nan 0.000 0.424 223 D N 2.515 123.080 120.400 0.275 0.000 2.717 223 D HA 0.353 5.016 4.640 0.038 0.000 0.223 223 D C 0.553 176.994 176.300 0.235 0.000 1.240 223 D CA -0.479 53.684 54.000 0.273 0.000 0.801 223 D CB 2.562 43.538 40.800 0.295 0.000 1.556 223 D HN 0.509 nan 8.370 nan 0.000 0.462 224 I N -0.240 120.411 120.570 0.136 0.000 3.428 224 I HA 0.184 4.377 4.170 0.038 0.000 0.286 224 I C 0.506 176.615 176.117 -0.013 0.000 1.287 224 I CA 0.152 61.503 61.300 0.085 0.000 1.396 224 I CB -0.084 37.967 38.000 0.085 0.000 1.062 224 I HN -0.039 nan 8.210 nan 0.000 0.471 225 N N 2.900 121.554 118.700 -0.076 0.000 2.609 225 N HA 0.113 4.876 4.740 0.038 0.000 0.234 225 N C 0.836 176.075 175.510 -0.452 0.000 1.001 225 N CA -0.486 52.462 53.050 -0.169 0.000 0.926 225 N CB 1.040 39.474 38.487 -0.087 0.000 1.130 225 N HN 0.409 nan 8.380 nan 0.000 0.510 226 K N 1.517 121.557 120.400 -0.600 0.000 2.442 226 K HA -0.034 4.309 4.320 0.038 0.000 0.198 226 K C -0.075 176.094 176.600 -0.719 0.000 1.042 226 K CA 0.878 56.459 56.287 -1.178 0.000 0.958 226 K CB 0.277 32.406 32.500 -0.619 0.000 0.766 226 K HN 0.203 nan 8.250 nan 0.000 0.474 227 D N 1.562 121.750 120.400 -0.353 0.000 2.310 227 D HA -0.081 4.582 4.640 0.038 0.000 0.212 227 D C 1.194 177.425 176.300 -0.115 0.000 0.965 227 D CA 0.771 54.668 54.000 -0.172 0.000 0.879 227 D CB 0.147 40.892 40.800 -0.092 0.000 0.921 227 D HN 0.222 nan 8.370 nan 0.000 0.510 228 K N -0.037 120.267 120.400 -0.161 0.000 2.418 228 K HA 0.023 4.365 4.320 0.038 0.000 0.195 228 K C 1.498 178.213 176.600 0.192 0.000 1.035 228 K CA 0.061 56.358 56.287 0.017 0.000 1.003 228 K CB -0.080 32.451 32.500 0.050 0.000 0.793 228 K HN 0.174 nan 8.250 nan 0.000 0.494 229 F N 1.322 121.287 119.950 0.024 0.000 2.206 229 F HA 0.006 4.556 4.527 0.038 0.000 0.298 229 F C 2.419 178.232 175.800 0.021 0.000 1.090 229 F CA 0.182 58.195 58.000 0.021 0.000 1.323 229 F CB -1.272 37.740 39.000 0.020 0.000 1.028 229 F HN -0.035 nan 8.300 nan 0.000 0.492 230 A N 0.071 123.017 122.820 0.210 0.000 1.877 230 A HA -0.244 4.099 4.320 0.038 0.000 0.216 230 A C 2.247 179.890 177.584 0.098 0.000 1.186 230 A CA 2.085 54.197 52.037 0.125 0.000 0.620 230 A CB -0.651 18.398 19.000 0.083 0.000 0.822 230 A HN 0.213 nan 8.150 nan 0.000 0.443 231 K N 0.200 120.657 120.400 0.095 0.000 2.097 231 K HA 0.089 4.431 4.320 0.038 0.000 0.205 231 K C 1.947 178.598 176.600 0.084 0.000 1.050 231 K CA 1.521 57.855 56.287 0.079 0.000 0.938 231 K CB -0.608 31.936 32.500 0.073 0.000 0.718 231 K HN 0.311 nan 8.250 nan 0.000 0.442 232 A N 0.997 123.880 122.820 0.105 0.000 1.908 232 A HA -0.204 4.139 4.320 0.038 0.000 0.218 232 A C 1.957 179.573 177.584 0.053 0.000 1.181 232 A CA 1.956 54.042 52.037 0.082 0.000 0.627 232 A CB -0.462 18.598 19.000 0.099 0.000 0.818 232 A HN 0.386 nan 8.150 nan 0.000 0.445 233 K N -0.478 119.955 120.400 0.054 0.000 2.097 233 K HA -0.125 4.217 4.320 0.038 0.000 0.205 233 K C 1.927 178.551 176.600 0.039 0.000 1.050 233 K CA 1.449 57.756 56.287 0.033 0.000 0.938 233 K CB -0.159 32.361 32.500 0.033 0.000 0.718 233 K HN 0.618 nan 8.250 nan 0.000 0.442 234 E N 0.423 120.653 120.200 0.050 0.000 2.153 234 E HA -0.159 4.214 4.350 0.038 0.000 0.194 234 E C 1.764 178.396 176.600 0.052 0.000 0.988 234 E CA 1.536 57.965 56.400 0.047 0.000 0.811 234 E CB 0.052 29.782 29.700 0.049 0.000 0.746 234 E HN 0.242 nan 8.360 nan 0.000 0.466 235 V N -4.005 115.944 119.914 0.059 0.000 3.649 235 V HA 0.417 4.560 4.120 0.038 0.000 0.275 235 V C 1.182 177.312 176.094 0.060 0.000 1.281 235 V CA 0.701 63.044 62.300 0.071 0.000 1.143 235 V CB 0.506 32.382 31.823 0.088 0.000 0.892 235 V HN 0.273 nan 8.190 nan 0.000 0.441 236 G N -0.626 108.199 108.800 0.041 0.000 2.902 236 G HA2 0.148 4.131 3.960 0.038 0.000 0.215 236 G HA3 0.148 4.131 3.960 0.038 0.000 0.215 236 G C 0.387 175.294 174.900 0.012 0.000 0.976 236 G CA -0.011 45.107 45.100 0.029 0.000 0.794 236 G HN 1.253 nan 8.290 nan 0.000 0.557 237 A N 1.096 123.919 122.820 0.005 0.000 2.511 237 A HA 0.562 4.905 4.320 0.038 0.000 0.242 237 A C 1.632 179.204 177.584 -0.021 0.000 1.069 237 A CA 1.541 53.567 52.037 -0.018 0.000 0.763 237 A CB 0.294 19.271 19.000 -0.039 0.000 1.001 237 A HN 1.220 nan 8.150 nan 0.000 0.498 238 T N -0.741 113.797 114.554 -0.027 0.000 3.057 238 T HA 0.222 4.595 4.350 0.038 0.000 0.254 238 T C 0.322 174.996 174.700 -0.043 0.000 1.094 238 T CA 0.810 62.896 62.100 -0.023 0.000 1.088 238 T CB -0.310 68.552 68.868 -0.011 0.000 0.934 238 T HN 0.866 nan 8.240 nan 0.000 0.497 239 E N -0.840 119.313 120.200 -0.079 0.000 2.401 239 E HA 0.517 4.889 4.350 0.038 0.000 0.280 239 E C -1.902 174.566 176.600 -0.220 0.000 1.039 239 E CA -1.076 55.252 56.400 -0.119 0.000 0.814 239 E CB 1.019 30.666 29.700 -0.089 0.000 1.275 239 E HN 0.107 nan 8.360 nan 0.000 0.448 240 C N 0.934 120.022 119.300 -0.354 0.000 2.626 240 C HA 0.779 5.262 4.460 0.038 0.000 0.310 240 C C -0.456 174.155 174.990 -0.631 0.000 1.191 240 C CA -0.505 58.097 59.018 -0.693 0.000 1.517 240 C CB 1.346 28.231 27.740 -1.426 0.000 2.102 240 C HN 0.593 nan 8.230 nan 0.000 0.479 241 V N 1.116 120.738 119.914 -0.486 0.000 2.789 241 V HA 0.688 4.831 4.120 0.038 0.000 0.311 241 V C -0.866 175.318 176.094 0.149 0.000 1.073 241 V CA -0.452 61.801 62.300 -0.079 0.000 0.921 241 V CB 1.927 33.734 31.823 -0.026 0.000 1.009 241 V HN 0.816 nan 8.190 nan 0.000 0.426 242 N N 4.129 123.072 118.700 0.405 0.000 2.469 242 N HA 0.523 5.286 4.740 0.038 0.000 0.253 242 N C -1.968 173.760 175.510 0.365 0.000 0.970 242 N CA -2.311 50.989 53.050 0.417 0.000 0.940 242 N CB 2.101 40.810 38.487 0.371 0.000 1.128 242 N HN 0.388 nan 8.380 nan 0.000 0.503 243 P HA -0.135 nan 4.420 nan 0.000 0.218 243 P C 0.652 178.114 177.300 0.270 0.000 1.146 243 P CA 1.370 64.621 63.100 0.252 0.000 0.813 243 P CB 0.346 32.149 31.700 0.171 0.000 0.778 244 Q N -1.043 118.874 119.800 0.196 0.000 2.364 244 Q HA -0.124 4.239 4.340 0.038 0.000 0.207 244 Q C 0.993 177.051 176.000 0.096 0.000 0.970 244 Q CA 0.833 56.712 55.803 0.128 0.000 0.888 244 Q CB -0.367 28.422 28.738 0.086 0.000 0.951 244 Q HN 0.325 nan 8.270 nan 0.000 0.469 245 D N -0.903 119.555 120.400 0.096 0.000 2.355 245 D HA -0.012 4.651 4.640 0.038 0.000 0.218 245 D C -0.496 175.638 176.300 -0.278 0.000 1.004 245 D CA 0.654 54.583 54.000 -0.118 0.000 0.880 245 D CB 0.255 40.908 40.800 -0.245 0.000 0.911 245 D HN 0.160 nan 8.370 nan 0.000 0.528 246 Y N 0.121 120.444 120.300 0.038 0.000 2.446 246 Y HA 0.290 4.863 4.550 0.038 0.000 0.338 246 Y C 1.526 177.442 175.900 0.027 0.000 1.055 246 Y CA -0.816 57.302 58.100 0.030 0.000 1.101 246 Y CB 1.725 40.203 38.460 0.030 0.000 1.221 246 Y HN -0.401 nan 8.280 nan 0.000 0.460 247 K N 1.116 121.616 120.400 0.165 0.000 2.167 247 K HA 0.028 4.371 4.320 0.038 0.000 0.203 247 K C 0.008 176.673 176.600 0.108 0.000 1.052 247 K CA 0.826 57.175 56.287 0.104 0.000 0.956 247 K CB 0.179 32.718 32.500 0.065 0.000 0.735 247 K HN 0.517 nan 8.250 nan 0.000 0.451 248 K N 1.431 121.910 120.400 0.132 0.000 2.098 248 K HA 0.205 4.548 4.320 0.038 0.000 0.257 248 K C -2.555 174.082 176.600 0.062 0.000 0.999 248 K CA -2.162 54.171 56.287 0.077 0.000 0.924 248 K CB 0.592 33.126 32.500 0.057 0.000 1.028 248 K HN -0.178 nan 8.250 nan 0.000 0.466 249 P HA -0.004 nan 4.420 nan 0.000 0.269 249 P C 0.392 177.684 177.300 -0.013 0.000 1.209 249 P CA -0.092 63.021 63.100 0.022 0.000 0.776 249 P CB 0.454 32.161 31.700 0.011 0.000 0.876 250 I N 1.914 122.485 120.570 0.000 0.000 2.614 250 I HA -0.230 3.963 4.170 0.038 0.000 0.258 250 I C 2.211 178.315 176.117 -0.021 0.000 1.189 250 I CA 1.327 62.592 61.300 -0.058 0.000 1.462 250 I CB -0.623 37.381 38.000 0.006 0.000 1.092 250 I HN 0.370 nan 8.210 nan 0.000 0.442 251 Q N 0.337 120.151 119.800 0.023 0.000 2.124 251 Q HA -0.250 4.113 4.340 0.038 0.000 0.202 251 Q C 1.715 177.694 176.000 -0.035 0.000 0.977 251 Q CA 1.866 57.677 55.803 0.013 0.000 0.850 251 Q CB -0.763 27.965 28.738 -0.018 0.000 0.901 251 Q HN 0.594 nan 8.270 nan 0.000 0.429 252 E N 0.631 120.803 120.200 -0.046 0.000 2.072 252 E HA -0.097 4.276 4.350 0.038 0.000 0.191 252 E C 2.313 178.869 176.600 -0.074 0.000 0.985 252 E CA 1.308 57.676 56.400 -0.052 0.000 0.801 252 E CB 0.035 29.714 29.700 -0.035 0.000 0.750 252 E HN 0.180 nan 8.360 nan 0.000 0.452 253 V N 1.678 121.517 119.914 -0.125 0.000 2.287 253 V HA -0.286 3.857 4.120 0.038 0.000 0.248 253 V C 2.353 178.354 176.094 -0.155 0.000 1.053 253 V CA 1.637 63.817 62.300 -0.200 0.000 1.027 253 V CB -0.493 31.033 31.823 -0.494 0.000 0.646 253 V HN 0.261 nan 8.190 nan 0.000 0.447 254 L N -0.534 120.608 121.223 -0.134 0.000 2.093 254 L HA -0.152 4.211 4.340 0.038 0.000 0.208 254 L C 2.635 179.468 176.870 -0.062 0.000 1.085 254 L CA 1.837 56.622 54.840 -0.092 0.000 0.755 254 L CB -0.946 41.083 42.059 -0.049 0.000 0.904 254 L HN 0.345 nan 8.230 nan 0.000 0.435 255 T N -0.670 113.849 114.554 -0.059 0.000 2.746 255 T HA -0.200 4.173 4.350 0.038 0.000 0.267 255 T C 1.737 176.406 174.700 -0.051 0.000 1.039 255 T CA 1.451 63.516 62.100 -0.059 0.000 1.142 255 T CB -0.151 68.679 68.868 -0.064 0.000 0.866 255 T HN 0.397 nan 8.240 nan 0.000 0.444 256 E N 0.641 120.812 120.200 -0.048 0.000 2.077 256 E HA -0.046 4.327 4.350 0.038 0.000 0.193 256 E C 2.231 178.814 176.600 -0.028 0.000 0.989 256 E CA 1.030 57.410 56.400 -0.033 0.000 0.800 256 E CB -0.211 29.473 29.700 -0.027 0.000 0.746 256 E HN 0.467 nan 8.360 nan 0.000 0.452 257 M N 0.492 120.069 119.600 -0.038 0.000 2.213 257 M HA -0.106 4.397 4.480 0.038 0.000 0.263 257 M C 2.032 178.319 176.300 -0.021 0.000 1.062 257 M CA 1.296 56.579 55.300 -0.029 0.000 1.105 257 M CB 0.015 32.588 32.600 -0.046 0.000 1.385 257 M HN 0.033 nan 8.290 nan 0.000 0.417 258 S N -1.033 114.652 115.700 -0.025 0.000 2.597 258 S HA 0.168 4.661 4.470 0.038 0.000 0.224 258 S C 0.143 174.735 174.600 -0.013 0.000 0.955 258 S CA -0.332 57.859 58.200 -0.015 0.000 0.933 258 S CB -0.749 62.440 63.200 -0.019 0.000 0.788 258 S HN 0.577 nan 8.310 nan 0.000 0.488 259 N N 1.048 119.739 118.700 -0.016 0.000 2.727 259 N HA -0.137 4.626 4.740 0.038 0.000 0.249 259 N C 0.579 176.075 175.510 -0.023 0.000 1.048 259 N CA 0.621 53.663 53.050 -0.013 0.000 0.714 259 N CB -1.463 37.024 38.487 -0.001 0.000 0.959 259 N HN 0.885 nan 8.380 nan 0.000 0.544 260 G N -2.209 106.566 108.800 -0.042 0.000 2.173 260 G HA2 0.423 4.406 3.960 0.038 0.000 0.142 260 G HA3 0.423 4.406 3.960 0.038 0.000 0.142 260 G C 0.327 175.163 174.900 -0.106 0.000 1.019 260 G CA 0.030 45.090 45.100 -0.067 0.000 0.699 260 G HN 1.356 nan 8.290 nan 0.000 0.495 261 G N -1.866 106.878 108.800 -0.093 0.000 2.465 261 G HA2 0.496 4.479 3.960 0.038 0.000 0.681 261 G HA3 0.496 4.479 3.960 0.038 0.000 0.681 261 G C -0.012 174.828 174.900 -0.099 0.000 1.340 261 G CA 0.137 45.166 45.100 -0.119 0.000 0.884 261 G HN 1.899 nan 8.290 nan 0.000 0.650 262 V N -0.963 118.902 119.914 -0.082 0.000 3.036 262 V HA 0.625 4.768 4.120 0.038 0.000 0.308 262 V C 1.108 177.139 176.094 -0.104 0.000 1.070 262 V CA 0.616 62.890 62.300 -0.043 0.000 1.056 262 V CB 1.620 33.451 31.823 0.014 0.000 1.084 262 V HN 0.729 nan 8.190 nan 0.000 0.471 263 D N 0.881 121.234 120.400 -0.080 0.000 2.123 263 D HA 0.068 4.731 4.640 0.038 0.000 0.200 263 D C -0.103 175.742 176.300 -0.757 0.000 0.976 263 D CA 1.946 55.746 54.000 -0.332 0.000 0.831 263 D CB 0.098 40.743 40.800 -0.257 0.000 0.974 263 D HN 0.565 nan 8.370 nan 0.000 0.469 264 F N -0.019 119.933 119.950 0.003 0.000 2.561 264 F HA 0.240 4.792 4.527 0.041 0.000 0.313 264 F C 0.034 175.737 175.800 -0.161 0.000 1.126 264 F CA -1.011 56.917 58.000 -0.120 0.000 0.918 264 F CB 2.074 41.053 39.000 -0.034 0.000 1.199 264 F HN -0.316 nan 8.300 nan 0.000 0.444 265 S N 1.670 117.249 115.700 -0.202 0.000 2.568 265 S HA 0.886 5.379 4.470 0.038 0.000 0.293 265 S C -1.383 172.973 174.600 -0.407 0.000 1.089 265 S CA -0.695 57.456 58.200 -0.082 0.000 0.945 265 S CB 1.808 65.053 63.200 0.075 0.000 1.077 265 S HN 0.335 nan 8.310 nan 0.000 0.485 266 F N 0.538 120.640 119.950 0.253 0.000 2.557 266 F HA 0.475 5.024 4.527 0.037 0.000 0.316 266 F C 0.123 176.063 175.800 0.233 0.000 1.141 266 F CA -0.605 57.513 58.000 0.197 0.000 0.922 266 F CB 1.958 41.047 39.000 0.148 0.000 1.194 266 F HN 0.605 nan 8.300 nan 0.000 0.443 267 E N 3.123 123.483 120.200 0.266 0.000 2.115 267 E HA 0.439 4.811 4.350 0.038 0.000 0.282 267 E C -0.848 175.878 176.600 0.210 0.000 0.987 267 E CA -0.157 56.352 56.400 0.182 0.000 0.797 267 E CB 1.621 31.354 29.700 0.055 0.000 1.086 267 E HN 0.519 nan 8.360 nan 0.000 0.397 268 V N 6.449 126.504 119.914 0.235 0.000 2.771 268 V HA 0.234 4.377 4.120 0.038 0.000 0.355 268 V C 0.753 176.950 176.094 0.171 0.000 1.289 268 V CA -0.098 62.315 62.300 0.188 0.000 1.231 268 V CB -0.383 31.544 31.823 0.174 0.000 1.396 268 V HN 0.617 nan 8.190 nan 0.000 0.628 269 I N 0.421 121.091 120.570 0.166 0.000 3.746 269 I HA 0.562 4.755 4.170 0.038 0.000 0.262 269 I C 1.663 177.876 176.117 0.159 0.000 1.153 269 I CA 0.771 62.167 61.300 0.160 0.000 1.395 269 I CB 0.665 38.763 38.000 0.163 0.000 1.589 269 I HN 0.439 nan 8.210 nan 0.000 0.441 270 G N 2.288 111.162 108.800 0.123 0.000 2.151 270 G HA2 -0.135 3.848 3.960 0.038 0.000 0.156 270 G HA3 -0.135 3.848 3.960 0.038 0.000 0.156 270 G C -0.120 174.810 174.900 0.049 0.000 1.017 270 G CA -0.621 44.535 45.100 0.093 0.000 0.686 270 G HN 0.211 nan 8.290 nan 0.000 0.503 271 R N -0.491 120.039 120.500 0.051 0.000 2.637 271 R HA 0.656 5.019 4.340 0.038 0.000 0.291 271 R C 1.577 177.890 176.300 0.022 0.000 0.963 271 R CA -0.930 55.190 56.100 0.034 0.000 0.901 271 R CB 1.263 31.592 30.300 0.049 0.000 1.160 271 R HN 0.087 nan 8.270 nan 0.000 0.457 272 L N 1.762 122.994 121.223 0.016 0.000 2.046 272 L HA -0.237 4.126 4.340 0.038 0.000 0.208 272 L C 2.080 178.966 176.870 0.026 0.000 1.077 272 L CA 1.510 56.363 54.840 0.022 0.000 0.747 272 L CB -0.444 41.624 42.059 0.016 0.000 0.896 272 L HN 0.798 nan 8.230 nan 0.000 0.432 273 D N -0.312 120.098 120.400 0.016 0.000 2.117 273 D HA -0.196 4.467 4.640 0.038 0.000 0.198 273 D C 1.822 178.106 176.300 -0.027 0.000 0.982 273 D CA 2.056 56.059 54.000 0.005 0.000 0.828 273 D CB -0.477 40.332 40.800 0.015 0.000 0.967 273 D HN 0.398 nan 8.370 nan 0.000 0.464 274 T N -1.467 113.068 114.554 -0.032 0.000 2.995 274 T HA 0.005 4.378 4.350 0.038 0.000 0.269 274 T C 2.294 176.868 174.700 -0.210 0.000 1.091 274 T CA 0.516 62.536 62.100 -0.133 0.000 1.128 274 T CB -0.351 68.486 68.868 -0.051 0.000 0.891 274 T HN 0.073 nan 8.240 nan 0.000 0.492 275 M N 0.889 120.459 119.600 -0.050 0.000 2.117 275 M HA -0.037 4.466 4.480 0.038 0.000 0.262 275 M C 2.407 178.742 176.300 0.058 0.000 1.065 275 M CA 1.309 56.645 55.300 0.061 0.000 1.114 275 M CB -0.504 32.193 32.600 0.162 0.000 1.361 275 M HN 0.146 nan 8.290 nan 0.000 0.408 276 V N -0.467 119.454 119.914 0.012 0.000 2.453 276 V HA -0.193 3.950 4.120 0.038 0.000 0.247 276 V C 2.285 178.257 176.094 -0.204 0.000 1.048 276 V CA 1.988 64.232 62.300 -0.094 0.000 1.049 276 V CB -0.941 30.858 31.823 -0.040 0.000 0.672 276 V HN 0.481 nan 8.190 nan 0.000 0.457 277 T N 0.644 115.080 114.554 -0.196 0.000 2.684 277 T HA -0.189 4.184 4.350 0.038 0.000 0.267 277 T C 2.082 176.582 174.700 -0.333 0.000 1.036 277 T CA 1.785 63.755 62.100 -0.217 0.000 1.148 277 T CB -0.410 68.354 68.868 -0.172 0.000 0.863 277 T HN 0.567 nan 8.240 nan 0.000 0.436 278 A N 1.096 123.565 122.820 -0.583 0.000 1.902 278 A HA -0.015 4.328 4.320 0.038 0.000 0.217 278 A C 2.238 179.642 177.584 -0.299 0.000 1.181 278 A CA 1.332 53.019 52.037 -0.584 0.000 0.623 278 A CB -0.794 17.804 19.000 -0.670 0.000 0.818 278 A HN 0.424 nan 8.150 nan 0.000 0.443 279 L N -0.223 120.776 121.223 -0.374 0.000 2.017 279 L HA -0.116 4.247 4.340 0.038 0.000 0.208 279 L C 2.567 179.205 176.870 -0.388 0.000 1.073 279 L CA 2.647 57.165 54.840 -0.536 0.000 0.745 279 L CB -0.737 40.686 42.059 -1.060 0.000 0.894 279 L HN 0.321 nan 8.230 nan 0.000 0.432 280 S N -1.411 114.099 115.700 -0.317 0.000 2.419 280 S HA -0.200 4.293 4.470 0.038 0.000 0.233 280 S C 2.251 176.751 174.600 -0.166 0.000 1.016 280 S CA 1.164 59.225 58.200 -0.230 0.000 0.974 280 S CB -0.813 62.280 63.200 -0.180 0.000 0.786 280 S HN 0.791 nan 8.310 nan 0.000 0.492 281 C N 1.864 121.093 119.300 -0.118 0.000 2.500 281 C HA 0.385 4.868 4.460 0.038 0.000 0.273 281 C C 1.599 176.538 174.990 -0.086 0.000 1.428 281 C CA -1.009 57.978 59.018 -0.053 0.000 1.766 281 C CB -2.579 25.206 27.740 0.074 0.000 1.817 281 C HN 0.735 nan 8.230 nan 0.000 0.543 282 C N 0.846 120.061 119.300 -0.142 0.000 2.534 282 C HA 0.417 4.900 4.460 0.038 0.000 0.385 282 C C 0.600 175.443 174.990 -0.245 0.000 1.264 282 C CA -0.601 58.307 59.018 -0.185 0.000 2.342 282 C CB 0.058 27.671 27.740 -0.212 0.000 2.564 282 C HN 0.669 nan 8.230 nan 0.000 0.603 283 Q N 1.766 121.374 119.800 -0.321 0.000 2.286 283 Q HA 0.003 4.366 4.340 0.038 0.000 0.290 283 Q C 1.396 177.132 176.000 -0.441 0.000 1.049 283 Q CA 0.952 56.486 55.803 -0.448 0.000 0.923 283 Q CB 0.745 29.015 28.738 -0.780 0.000 1.183 283 Q HN 1.027 nan 8.270 nan 0.000 0.383 284 E N 2.981 122.976 120.200 -0.341 0.000 2.268 284 E HA -0.143 4.230 4.350 0.038 0.000 0.195 284 E C 0.937 177.397 176.600 -0.232 0.000 0.995 284 E CA 1.184 57.433 56.400 -0.252 0.000 0.836 284 E CB 0.040 29.629 29.700 -0.185 0.000 0.763 284 E HN 0.565 nan 8.360 nan 0.000 0.491 285 A N 0.440 123.083 122.820 -0.294 0.000 2.063 285 A HA 0.069 4.412 4.320 0.038 0.000 0.211 285 A C 1.155 178.691 177.584 -0.080 0.000 1.177 285 A CA 0.615 52.557 52.037 -0.159 0.000 0.759 285 A CB -0.179 18.774 19.000 -0.077 0.000 0.857 285 A HN 0.548 nan 8.150 nan 0.000 0.468 286 Y N -3.289 116.945 120.300 -0.110 0.000 2.729 286 Y HA 0.513 5.086 4.550 0.038 0.000 0.266 286 Y C 0.672 176.456 175.900 -0.193 0.000 1.064 286 Y CA -1.141 56.883 58.100 -0.126 0.000 1.251 286 Y CB -0.796 37.597 38.460 -0.111 0.000 1.379 286 Y HN 0.087 nan 8.280 nan 0.000 0.569 287 G N 1.377 110.014 108.800 -0.271 0.000 2.544 287 G HA2 0.458 4.441 3.960 0.038 0.000 0.242 287 G HA3 0.458 4.441 3.960 0.038 0.000 0.242 287 G C -1.007 173.763 174.900 -0.217 0.000 1.247 287 G CA -0.133 44.800 45.100 -0.278 0.000 0.840 287 G HN 0.111 nan 8.290 nan 0.000 0.578 288 V N 0.331 120.087 119.914 -0.264 0.000 2.588 288 V HA 0.609 4.752 4.120 0.038 0.000 0.304 288 V C -0.015 175.998 176.094 -0.134 0.000 1.042 288 V CA -0.721 61.502 62.300 -0.128 0.000 0.877 288 V CB 1.855 33.676 31.823 -0.004 0.000 0.996 288 V HN 0.792 nan 8.190 nan 0.000 0.425 289 S N 3.389 119.044 115.700 -0.074 0.000 2.502 289 S HA 0.767 5.260 4.470 0.038 0.000 0.304 289 S C -0.993 173.648 174.600 0.068 0.000 1.097 289 S CA -0.434 57.724 58.200 -0.071 0.000 1.045 289 S CB 1.552 64.690 63.200 -0.104 0.000 1.019 289 S HN 0.480 nan 8.310 nan 0.000 0.481 290 V N 6.428 126.294 119.914 -0.080 0.000 2.417 290 V HA 0.497 4.640 4.120 0.038 0.000 0.291 290 V C -0.228 175.920 176.094 0.089 0.000 1.024 290 V CA -0.661 61.645 62.300 0.010 0.000 0.861 290 V CB 1.430 33.254 31.823 0.001 0.000 0.985 290 V HN 0.819 nan 8.190 nan 0.000 0.436 291 I N 4.171 124.773 120.570 0.053 0.000 2.325 291 I HA 0.304 4.497 4.170 0.038 0.000 0.291 291 I C 0.992 177.131 176.117 0.037 0.000 1.019 291 I CA 0.194 61.515 61.300 0.035 0.000 1.302 291 I CB 1.505 39.455 38.000 -0.085 0.000 1.401 291 I HN 0.651 nan 8.210 nan 0.000 0.485 292 T N 3.386 117.994 114.554 0.090 0.000 2.964 292 T HA 0.124 4.497 4.350 0.038 0.000 0.249 292 T C 0.996 175.746 174.700 0.084 0.000 1.000 292 T CA -0.067 62.085 62.100 0.087 0.000 0.992 292 T CB 0.462 69.406 68.868 0.126 0.000 1.087 292 T HN 0.737 nan 8.240 nan 0.000 0.489 293 G N 1.470 110.328 108.800 0.096 0.000 2.554 293 G HA2 0.402 4.384 3.960 0.038 0.000 0.238 293 G HA3 0.402 4.384 3.960 0.038 0.000 0.238 293 G C -0.393 174.554 174.900 0.079 0.000 1.259 293 G CA -0.197 44.968 45.100 0.109 0.000 0.843 293 G HN 0.256 nan 8.290 nan 0.000 0.582 294 V N 4.861 124.848 119.914 0.121 0.000 2.383 294 V HA 0.283 4.426 4.120 0.038 0.000 0.275 294 V C -1.403 174.679 176.094 -0.021 0.000 1.036 294 V CA -1.147 61.192 62.300 0.065 0.000 0.889 294 V CB 1.436 33.347 31.823 0.148 0.000 0.985 294 V HN 0.695 nan 8.190 nan 0.000 0.459 295 P HA 0.367 nan 4.420 nan 0.000 0.276 295 P C -2.847 174.386 177.300 -0.113 0.000 1.252 295 P CA -2.068 60.991 63.100 -0.069 0.000 0.802 295 P CB 0.239 31.905 31.700 -0.057 0.000 1.035 296 P HA 0.109 nan 4.420 nan 0.000 0.271 296 P C -0.347 176.913 177.300 -0.067 0.000 1.216 296 P CA 0.174 63.212 63.100 -0.103 0.000 0.776 296 P CB -0.072 31.586 31.700 -0.070 0.000 0.881 297 D N 1.860 122.224 120.400 -0.059 0.000 2.531 297 D HA -0.007 4.656 4.640 0.038 0.000 0.239 297 D C 0.123 176.407 176.300 -0.026 0.000 1.144 297 D CA 1.221 55.200 54.000 -0.035 0.000 0.869 297 D CB -0.099 40.687 40.800 -0.023 0.000 1.160 297 D HN 0.326 nan 8.370 nan 0.000 0.484 298 S N 0.581 116.268 115.700 -0.022 0.000 3.127 298 S HA -0.257 4.236 4.470 0.038 0.000 0.281 298 S C -0.034 174.555 174.600 -0.019 0.000 1.293 298 S CA 0.670 58.860 58.200 -0.017 0.000 1.156 298 S CB -1.414 61.779 63.200 -0.011 0.000 1.389 298 S HN 0.753 nan 8.310 nan 0.000 0.672 299 Q N 0.933 120.719 119.800 -0.023 0.000 2.243 299 Q HA 0.418 4.781 4.340 0.038 0.000 0.252 299 Q C 0.004 175.991 176.000 -0.021 0.000 0.909 299 Q CA -0.232 55.559 55.803 -0.019 0.000 0.922 299 Q CB 0.779 29.505 28.738 -0.020 0.000 1.215 299 Q HN 0.433 nan 8.270 nan 0.000 0.427 300 N N 1.689 120.380 118.700 -0.014 0.000 2.443 300 N HA 0.324 5.087 4.740 0.038 0.000 0.295 300 N C -0.761 174.749 175.510 0.000 0.000 1.076 300 N CA -0.559 52.484 53.050 -0.011 0.000 0.919 300 N CB 0.988 39.471 38.487 -0.007 0.000 1.176 300 N HN 0.298 nan 8.380 nan 0.000 0.487 301 L N -0.385 120.843 121.223 0.009 0.000 2.439 301 L HA 0.627 4.990 4.340 0.038 0.000 0.259 301 L C 0.293 177.190 176.870 0.046 0.000 1.129 301 L CA -0.357 54.505 54.840 0.036 0.000 0.803 301 L CB 1.017 43.119 42.059 0.071 0.000 1.161 301 L HN 0.302 nan 8.230 nan 0.000 0.462 302 S N 1.584 117.313 115.700 0.049 0.000 2.502 302 S HA 0.901 5.394 4.470 0.038 0.000 0.304 302 S C -0.624 174.004 174.600 0.047 0.000 1.097 302 S CA -0.645 57.580 58.200 0.041 0.000 1.045 302 S CB 0.730 63.943 63.200 0.021 0.000 1.019 302 S HN 0.891 nan 8.310 nan 0.000 0.481 303 M N 2.972 122.601 119.600 0.049 0.000 2.578 303 M HA 0.581 5.084 4.480 0.038 0.000 0.276 303 M C -1.213 175.087 176.300 0.001 0.000 1.245 303 M CA -0.770 54.542 55.300 0.019 0.000 0.871 303 M CB 1.045 33.670 32.600 0.042 0.000 1.722 303 M HN 0.393 nan 8.290 nan 0.000 0.473 304 N N 2.386 121.064 118.700 -0.036 0.000 2.408 304 N HA 0.398 5.161 4.740 0.038 0.000 0.257 304 N C -2.006 173.476 175.510 -0.047 0.000 1.064 304 N CA -1.699 51.328 53.050 -0.038 0.000 0.952 304 N CB 1.213 39.669 38.487 -0.052 0.000 1.093 304 N HN 0.585 nan 8.380 nan 0.000 0.490 305 P HA -0.093 nan 4.420 nan 0.000 0.234 305 P C 1.295 178.571 177.300 -0.040 0.000 1.167 305 P CA 0.420 63.509 63.100 -0.018 0.000 0.763 305 P CB 0.284 31.988 31.700 0.006 0.000 0.835 306 M N -0.220 119.351 119.600 -0.048 0.000 2.346 306 M HA -0.089 4.414 4.480 0.038 0.000 0.263 306 M C 1.847 178.096 176.300 -0.085 0.000 1.064 306 M CA 1.444 56.709 55.300 -0.057 0.000 1.083 306 M CB -1.181 31.387 32.600 -0.053 0.000 1.399 306 M HN -0.174 nan 8.290 nan 0.000 0.435 307 L N -1.251 119.903 121.223 -0.115 0.000 2.083 307 L HA -0.233 4.130 4.340 0.038 0.000 0.209 307 L C 2.073 178.846 176.870 -0.162 0.000 1.083 307 L CA 1.098 55.837 54.840 -0.168 0.000 0.752 307 L CB -0.685 41.226 42.059 -0.248 0.000 0.899 307 L HN 0.362 nan 8.230 nan 0.000 0.433 308 L N -1.393 119.759 121.223 -0.118 0.000 2.202 308 L HA -0.127 4.236 4.340 0.038 0.000 0.205 308 L C 2.390 179.228 176.870 -0.053 0.000 1.083 308 L CA 0.252 55.046 54.840 -0.077 0.000 0.790 308 L CB -0.318 41.730 42.059 -0.017 0.000 0.942 308 L HN 0.172 nan 8.230 nan 0.000 0.452 309 L N 0.272 121.468 121.223 -0.046 0.000 2.191 309 L HA -0.186 4.177 4.340 0.038 0.000 0.212 309 L C 2.704 179.550 176.870 -0.040 0.000 1.103 309 L CA 1.828 56.648 54.840 -0.033 0.000 0.769 309 L CB -0.405 41.637 42.059 -0.029 0.000 0.908 309 L HN 0.331 nan 8.230 nan 0.000 0.438 310 S N -1.592 114.072 115.700 -0.059 0.000 2.447 310 S HA 0.140 4.633 4.470 0.038 0.000 0.233 310 S C 1.578 176.142 174.600 -0.061 0.000 1.006 310 S CA 0.674 58.836 58.200 -0.064 0.000 0.957 310 S CB -0.129 63.019 63.200 -0.087 0.000 0.773 310 S HN 0.636 nan 8.310 nan 0.000 0.507 311 G N 0.444 109.207 108.800 -0.062 0.000 2.613 311 G HA2 -0.089 3.894 3.960 0.038 0.000 0.199 311 G HA3 -0.089 3.894 3.960 0.038 0.000 0.199 311 G C 0.059 174.923 174.900 -0.060 0.000 0.991 311 G CA -0.693 44.380 45.100 -0.046 0.000 0.756 311 G HN 0.426 nan 8.290 nan 0.000 0.515 312 R N 0.840 121.280 120.500 -0.100 0.000 2.734 312 R HA 0.463 4.826 4.340 0.038 0.000 0.266 312 R C -0.333 175.933 176.300 -0.058 0.000 1.044 312 R CA 0.776 56.804 56.100 -0.119 0.000 1.128 312 R CB 0.337 30.523 30.300 -0.191 0.000 1.010 312 R HN 0.135 nan 8.270 nan 0.000 0.461 313 T N 1.723 116.255 114.554 -0.037 0.000 2.797 313 T HA 0.263 4.636 4.350 0.038 0.000 0.279 313 T C -1.276 173.487 174.700 0.106 0.000 0.991 313 T CA -0.459 61.663 62.100 0.037 0.000 0.979 313 T CB 0.918 69.808 68.868 0.037 0.000 0.943 313 T HN 0.402 nan 8.240 nan 0.000 0.444 314 W N 5.390 126.654 121.300 -0.060 0.000 2.683 314 W HA 0.590 5.273 4.660 0.038 0.000 0.329 314 W C -0.699 175.787 176.519 -0.055 0.000 1.037 314 W CA -1.566 55.739 57.345 -0.068 0.000 1.232 314 W CB 0.975 30.395 29.460 -0.067 0.000 1.390 314 W HN 0.700 nan 8.180 nan 0.000 0.465 315 K N 3.766 124.238 120.400 0.121 0.000 2.522 315 K HA 0.939 5.282 4.320 0.038 0.000 0.275 315 K C -0.651 175.882 176.600 -0.112 0.000 1.006 315 K CA -0.974 55.286 56.287 -0.044 0.000 0.890 315 K CB 1.861 34.361 32.500 0.000 0.000 1.475 315 K HN 0.522 nan 8.250 nan 0.000 0.441 316 G N -0.552 108.165 108.800 -0.138 0.000 2.798 316 G HA2 0.822 4.805 3.960 0.038 0.000 0.286 316 G HA3 0.822 4.805 3.960 0.038 0.000 0.286 316 G C -1.693 173.146 174.900 -0.101 0.000 1.389 316 G CA -0.649 44.377 45.100 -0.124 0.000 0.894 316 G HN 0.825 nan 8.290 nan 0.000 0.488 317 A N -0.653 122.114 122.820 -0.088 0.000 2.605 317 A HA 0.639 4.982 4.320 0.038 0.000 0.294 317 A C -1.596 175.949 177.584 -0.065 0.000 1.062 317 A CA -0.515 51.468 52.037 -0.089 0.000 0.682 317 A CB 1.241 20.208 19.000 -0.054 0.000 1.278 317 A HN 0.631 nan 8.150 nan 0.000 0.410 318 I N 1.279 121.805 120.570 -0.074 0.000 2.392 318 I HA 0.429 4.622 4.170 0.038 0.000 0.295 318 I C 0.578 176.837 176.117 0.236 0.000 0.985 318 I CA -0.134 61.201 61.300 0.058 0.000 1.221 318 I CB 0.830 38.780 38.000 -0.083 0.000 1.366 318 I HN 0.964 nan 8.210 nan 0.000 0.467 319 F N 5.707 125.759 119.950 0.169 0.000 3.090 319 F HA -0.256 4.285 4.527 0.024 0.000 0.282 319 F C 1.242 177.132 175.800 0.149 0.000 0.923 319 F CA 0.997 59.096 58.000 0.166 0.000 0.977 319 F CB -1.177 37.786 39.000 -0.061 0.000 0.954 319 F HN 0.885 nan 8.300 nan 0.000 0.695 320 G N -0.123 108.674 108.800 -0.005 0.000 2.166 320 G HA2 0.067 4.050 3.960 0.038 0.000 0.260 320 G HA3 0.067 4.050 3.960 0.038 0.000 0.260 320 G C 2.250 176.928 174.900 -0.370 0.000 0.986 320 G CA 1.165 46.143 45.100 -0.202 0.000 0.683 320 G HN 2.335 nan 8.290 nan 0.000 0.527 321 G N -2.015 106.687 108.800 -0.163 0.000 2.184 321 G HA2 -0.226 3.757 3.960 0.038 0.000 0.264 321 G HA3 -0.226 3.757 3.960 0.038 0.000 0.264 321 G C 0.358 175.181 174.900 -0.129 0.000 0.975 321 G CA 0.546 45.553 45.100 -0.156 0.000 0.642 321 G HN 1.192 nan 8.290 nan 0.000 0.536 322 F N 1.640 121.581 119.950 -0.014 0.000 2.456 322 F HA 0.414 4.966 4.527 0.042 0.000 0.358 322 F C 1.315 177.209 175.800 0.156 0.000 1.095 322 F CA -0.283 57.731 58.000 0.022 0.000 1.216 322 F CB 0.804 39.729 39.000 -0.126 0.000 1.125 322 F HN -0.084 nan 8.300 nan 0.000 0.549 323 K N 2.333 122.922 120.400 0.316 0.000 2.402 323 K HA 0.031 4.374 4.320 0.038 0.000 0.285 323 K C 1.162 177.909 176.600 0.245 0.000 1.054 323 K CA 0.188 56.610 56.287 0.225 0.000 1.001 323 K CB 0.524 33.118 32.500 0.156 0.000 0.946 323 K HN 0.797 nan 8.250 nan 0.000 0.473 324 S N 3.366 119.186 115.700 0.200 0.000 2.355 324 S HA -0.199 4.293 4.470 0.038 0.000 0.222 324 S C 1.894 176.561 174.600 0.110 0.000 1.031 324 S CA 0.871 59.189 58.200 0.197 0.000 0.993 324 S CB -0.047 63.094 63.200 -0.099 0.000 0.859 324 S HN 0.639 nan 8.310 nan 0.000 0.453 325 K N 0.958 121.388 120.400 0.050 0.000 2.167 325 K HA -0.041 4.302 4.320 0.038 0.000 0.203 325 K C 1.278 177.908 176.600 0.049 0.000 1.052 325 K CA 1.285 57.591 56.287 0.032 0.000 0.956 325 K CB -0.124 32.381 32.500 0.009 0.000 0.735 325 K HN 0.256 nan 8.250 nan 0.000 0.451 326 D N -0.244 120.196 120.400 0.067 0.000 2.149 326 D HA -0.063 4.600 4.640 0.038 0.000 0.201 326 D C 1.713 178.055 176.300 0.069 0.000 0.972 326 D CA 1.078 55.119 54.000 0.068 0.000 0.835 326 D CB 0.074 40.924 40.800 0.084 0.000 0.966 326 D HN 0.083 nan 8.370 nan 0.000 0.476 327 S N -0.332 115.418 115.700 0.083 0.000 2.421 327 S HA -0.008 4.485 4.470 0.038 0.000 0.224 327 S C 2.277 176.848 174.600 -0.049 0.000 1.035 327 S CA 0.004 58.210 58.200 0.010 0.000 0.953 327 S CB 0.162 63.347 63.200 -0.024 0.000 0.810 327 S HN 0.030 nan 8.310 nan 0.000 0.497 328 V N 3.127 123.056 119.914 0.026 0.000 2.287 328 V HA -0.117 4.026 4.120 0.038 0.000 0.248 328 V C -0.842 175.271 176.094 0.032 0.000 1.053 328 V CA 1.866 64.191 62.300 0.042 0.000 1.027 328 V CB -1.561 30.323 31.823 0.102 0.000 0.646 328 V HN 0.329 nan 8.190 nan 0.000 0.447 329 P HA -0.132 nan 4.420 nan 0.000 0.217 329 P C 1.572 178.893 177.300 0.036 0.000 1.150 329 P CA 1.387 64.506 63.100 0.033 0.000 0.832 329 P CB -0.039 31.679 31.700 0.029 0.000 0.787 330 K N -0.612 119.807 120.400 0.033 0.000 2.057 330 K HA -0.055 4.288 4.320 0.038 0.000 0.206 330 K C 2.067 178.708 176.600 0.068 0.000 1.050 330 K CA 1.095 57.408 56.287 0.044 0.000 0.935 330 K CB -0.720 31.808 32.500 0.046 0.000 0.715 330 K HN 0.144 nan 8.250 nan 0.000 0.439 331 L N 0.633 121.886 121.223 0.050 0.000 2.046 331 L HA -0.192 4.171 4.340 0.038 0.000 0.208 331 L C 2.331 179.332 176.870 0.219 0.000 1.077 331 L CA 0.861 55.795 54.840 0.157 0.000 0.747 331 L CB -0.454 41.616 42.059 0.017 0.000 0.896 331 L HN -0.016 nan 8.230 nan 0.000 0.432 332 V N 0.010 119.995 119.914 0.118 0.000 2.343 332 V HA -0.300 3.843 4.120 0.038 0.000 0.247 332 V C 2.757 178.897 176.094 0.076 0.000 1.051 332 V CA 1.814 64.175 62.300 0.103 0.000 1.036 332 V CB -0.896 30.965 31.823 0.064 0.000 0.654 332 V HN 0.490 nan 8.190 nan 0.000 0.451 333 A N -0.102 122.745 122.820 0.045 0.000 1.908 333 A HA -0.263 4.080 4.320 0.038 0.000 0.218 333 A C 1.976 179.539 177.584 -0.036 0.000 1.181 333 A CA 2.111 54.151 52.037 0.006 0.000 0.627 333 A CB -0.606 18.402 19.000 0.014 0.000 0.818 333 A HN 0.550 nan 8.150 nan 0.000 0.445 334 D N -1.239 119.157 120.400 -0.006 0.000 2.144 334 D HA -0.102 4.561 4.640 0.038 0.000 0.200 334 D C 1.574 177.656 176.300 -0.364 0.000 0.978 334 D CA 1.052 55.012 54.000 -0.067 0.000 0.833 334 D CB -0.444 40.439 40.800 0.138 0.000 0.961 334 D HN 0.464 nan 8.370 nan 0.000 0.470 335 F N 1.253 120.776 119.950 -0.712 0.000 2.134 335 F HA -0.140 4.405 4.527 0.031 0.000 0.299 335 F C 2.263 177.767 175.800 -0.493 0.000 1.097 335 F CA 1.263 58.671 58.000 -0.987 0.000 1.264 335 F CB -0.317 38.219 39.000 -0.772 0.000 1.001 335 F HN -0.159 nan 8.300 nan 0.000 0.479 336 M N -0.056 119.314 119.600 -0.383 0.000 2.202 336 M HA -0.155 4.348 4.480 0.038 0.000 0.262 336 M C 1.997 178.083 176.300 -0.357 0.000 1.063 336 M CA 1.616 56.695 55.300 -0.367 0.000 1.097 336 M CB -0.633 31.882 32.600 -0.142 0.000 1.382 336 M HN 0.280 nan 8.290 nan 0.000 0.413 337 A N -0.387 122.257 122.820 -0.293 0.000 2.302 337 A HA 0.047 4.390 4.320 0.038 0.000 0.219 337 A C 0.552 177.980 177.584 -0.260 0.000 1.243 337 A CA 0.087 51.990 52.037 -0.222 0.000 0.856 337 A CB -0.141 18.779 19.000 -0.134 0.000 0.893 337 A HN 0.423 nan 8.150 nan 0.000 0.491 338 K N -0.891 119.259 120.400 -0.415 0.000 3.230 338 K HA -0.149 4.194 4.320 0.038 0.000 0.285 338 K C 0.268 176.714 176.600 -0.257 0.000 1.196 338 K CA 1.041 57.100 56.287 -0.379 0.000 0.838 338 K CB -1.816 30.527 32.500 -0.262 0.000 1.262 338 K HN 0.499 nan 8.250 nan 0.000 0.492 339 K N 0.057 120.291 120.400 -0.276 0.000 2.365 339 K HA 0.087 4.430 4.320 0.038 0.000 0.197 339 K C 1.056 177.706 176.600 0.083 0.000 1.042 339 K CA 0.940 57.189 56.287 -0.063 0.000 0.987 339 K CB -0.102 32.417 32.500 0.031 0.000 0.779 339 K HN 0.456 nan 8.250 nan 0.000 0.484 340 F N -2.239 117.681 119.950 -0.051 0.000 2.711 340 F HA 0.701 5.243 4.527 0.026 0.000 0.313 340 F C -1.368 174.408 175.800 -0.040 0.000 1.141 340 F CA -1.996 55.972 58.000 -0.054 0.000 0.941 340 F CB 0.831 39.724 39.000 -0.179 0.000 1.349 340 F HN -0.224 nan 8.300 nan 0.000 0.464 341 A N 1.435 124.405 122.820 0.249 0.000 2.337 341 A HA 0.787 5.130 4.320 0.038 0.000 0.329 341 A C -0.484 177.214 177.584 0.191 0.000 1.146 341 A CA -0.741 51.411 52.037 0.191 0.000 0.800 341 A CB 1.253 20.327 19.000 0.124 0.000 1.220 341 A HN 0.980 nan 8.150 nan 0.000 0.472 342 L N 0.267 121.590 121.223 0.167 0.000 2.537 342 L HA 0.098 4.461 4.340 0.038 0.000 0.224 342 L C 1.097 177.993 176.870 0.044 0.000 1.065 342 L CA 0.130 54.972 54.840 0.003 0.000 0.860 342 L CB -0.097 41.813 42.059 -0.247 0.000 1.086 342 L HN 0.653 nan 8.230 nan 0.000 0.482 343 D N 1.055 121.503 120.400 0.079 0.000 2.158 343 D HA -0.147 4.516 4.640 0.038 0.000 0.197 343 D C -0.647 175.681 176.300 0.048 0.000 0.995 343 D CA 1.379 55.412 54.000 0.054 0.000 0.846 343 D CB -1.183 39.648 40.800 0.052 0.000 0.941 343 D HN 0.252 nan 8.370 nan 0.000 0.456 344 P HA -0.049 nan 4.420 nan 0.000 0.222 344 P C 1.468 178.806 177.300 0.064 0.000 1.147 344 P CA 0.688 63.825 63.100 0.063 0.000 0.790 344 P CB -0.014 31.736 31.700 0.083 0.000 0.780 345 L N -1.847 119.418 121.223 0.070 0.000 2.341 345 L HA 0.065 4.428 4.340 0.038 0.000 0.214 345 L C 1.072 177.972 176.870 0.051 0.000 1.115 345 L CA 0.281 55.164 54.840 0.071 0.000 0.820 345 L CB -0.335 41.776 42.059 0.087 0.000 0.944 345 L HN -0.090 nan 8.230 nan 0.000 0.452 346 I N 0.579 121.169 120.570 0.034 0.000 2.301 346 I HA 0.024 4.217 4.170 0.038 0.000 0.292 346 I C 1.243 177.361 176.117 0.002 0.000 1.046 346 I CA -0.041 61.272 61.300 0.022 0.000 1.282 346 I CB 1.382 39.388 38.000 0.009 0.000 1.409 346 I HN 0.079 nan 8.210 nan 0.000 0.484 347 T N 0.534 115.099 114.554 0.020 0.000 2.990 347 T HA 0.219 4.592 4.350 0.038 0.000 0.250 347 T C 0.354 174.828 174.700 -0.378 0.000 1.041 347 T CA 0.231 62.274 62.100 -0.095 0.000 1.010 347 T CB 0.020 68.913 68.868 0.041 0.000 1.003 347 T HN 0.513 nan 8.240 nan 0.000 0.499 348 H N 0.326 119.383 119.070 -0.022 0.000 2.996 348 H HA 0.650 5.229 4.556 0.038 0.000 0.368 348 H C -1.158 174.150 175.328 -0.035 0.000 1.185 348 H CA -0.982 55.048 56.048 -0.029 0.000 1.160 348 H CB 2.337 32.076 29.762 -0.039 0.000 1.820 348 H HN 0.245 nan 8.280 nan 0.000 0.547 349 V N 1.029 120.984 119.914 0.069 0.000 2.656 349 V HA 0.778 4.921 4.120 0.038 0.000 0.307 349 V C -0.979 175.124 176.094 0.013 0.000 1.051 349 V CA -0.679 61.635 62.300 0.023 0.000 0.893 349 V CB 1.667 33.491 31.823 0.001 0.000 0.999 349 V HN 0.592 nan 8.190 nan 0.000 0.426 350 L N 4.267 125.479 121.223 -0.019 0.000 2.424 350 L HA 0.673 5.036 4.340 0.038 0.000 0.258 350 L C -2.582 174.250 176.870 -0.065 0.000 0.995 350 L CA -1.932 52.884 54.840 -0.040 0.000 0.821 350 L CB 3.468 45.491 42.059 -0.061 0.000 1.383 350 L HN 0.476 nan 8.230 nan 0.000 0.410 351 P HA 0.005 nan 4.420 nan 0.000 0.272 351 P C 0.550 177.780 177.300 -0.117 0.000 1.223 351 P CA -0.216 62.841 63.100 -0.071 0.000 0.784 351 P CB 0.678 32.352 31.700 -0.043 0.000 0.923 352 F N 2.507 122.246 119.950 -0.351 0.000 2.154 352 F HA -0.229 4.322 4.527 0.040 0.000 0.301 352 F C 1.693 177.327 175.800 -0.277 0.000 1.087 352 F CA 1.924 59.641 58.000 -0.471 0.000 1.274 352 F CB -0.689 37.843 39.000 -0.780 0.000 1.009 352 F HN 0.270 nan 8.300 nan 0.000 0.485 353 E N 0.244 120.258 120.200 -0.310 0.000 2.265 353 E HA -0.159 4.214 4.350 0.038 0.000 0.196 353 E C 1.325 177.747 176.600 -0.297 0.000 0.996 353 E CA 1.153 57.355 56.400 -0.330 0.000 0.832 353 E CB -0.272 29.353 29.700 -0.126 0.000 0.756 353 E HN 0.405 nan 8.360 nan 0.000 0.491 354 K N 0.238 120.491 120.400 -0.245 0.000 2.577 354 K HA 0.207 4.550 4.320 0.038 0.000 0.210 354 K C 1.311 177.792 176.600 -0.197 0.000 1.048 354 K CA -0.172 56.010 56.287 -0.176 0.000 1.188 354 K CB 0.137 32.571 32.500 -0.110 0.000 0.910 354 K HN 0.143 nan 8.250 nan 0.000 0.483 355 I N 1.115 121.487 120.570 -0.330 0.000 2.194 355 I HA -0.394 3.799 4.170 0.038 0.000 0.246 355 I C 1.438 177.523 176.117 -0.053 0.000 1.093 355 I CA 1.556 62.671 61.300 -0.309 0.000 1.355 355 I CB 0.125 37.738 38.000 -0.645 0.000 1.046 355 I HN 0.327 nan 8.210 nan 0.000 0.413 356 N N 0.656 119.329 118.700 -0.045 0.000 2.188 356 N HA -0.252 4.511 4.740 0.038 0.000 0.184 356 N C 1.729 177.286 175.510 0.078 0.000 1.018 356 N CA 1.529 54.626 53.050 0.078 0.000 0.858 356 N CB -0.344 38.161 38.487 0.030 0.000 0.989 356 N HN 0.574 nan 8.380 nan 0.000 0.426 357 E N 0.520 120.720 120.200 0.000 0.000 2.110 357 E HA -0.125 4.248 4.350 0.038 0.000 0.193 357 E C 1.925 178.505 176.600 -0.035 0.000 0.988 357 E CA 1.236 57.625 56.400 -0.019 0.000 0.804 357 E CB -0.231 29.443 29.700 -0.044 0.000 0.745 357 E HN 0.331 nan 8.360 nan 0.000 0.458 358 G N -0.005 108.766 108.800 -0.048 0.000 2.418 358 G HA2 -0.248 3.735 3.960 0.038 0.000 0.217 358 G HA3 -0.248 3.735 3.960 0.038 0.000 0.217 358 G C 1.215 176.025 174.900 -0.150 0.000 1.158 358 G CA 0.667 45.691 45.100 -0.126 0.000 0.771 358 G HN 0.249 nan 8.290 nan 0.000 0.545 359 F N 1.541 121.449 119.950 -0.071 0.000 2.186 359 F HA 0.034 4.584 4.527 0.038 0.000 0.299 359 F C 2.440 178.228 175.800 -0.020 0.000 1.090 359 F CA 1.213 59.209 58.000 -0.006 0.000 1.307 359 F CB -0.077 38.978 39.000 0.093 0.000 1.019 359 F HN 0.060 nan 8.300 nan 0.000 0.489 360 D N 0.360 120.833 120.400 0.121 0.000 2.123 360 D HA -0.177 4.486 4.640 0.038 0.000 0.196 360 D C 2.449 178.732 176.300 -0.028 0.000 0.992 360 D CA 1.230 55.255 54.000 0.041 0.000 0.833 360 D CB -0.627 40.182 40.800 0.014 0.000 0.954 360 D HN 0.251 nan 8.370 nan 0.000 0.455 361 L N 0.072 121.236 121.223 -0.098 0.000 2.083 361 L HA -0.161 4.202 4.340 0.038 0.000 0.209 361 L C 2.428 179.209 176.870 -0.149 0.000 1.083 361 L CA 0.428 55.157 54.840 -0.185 0.000 0.752 361 L CB -0.283 41.553 42.059 -0.372 0.000 0.899 361 L HN 0.062 nan 8.230 nan 0.000 0.433 362 L N -0.076 121.065 121.223 -0.137 0.000 2.027 362 L HA -0.172 4.191 4.340 0.038 0.000 0.206 362 L C 2.696 179.544 176.870 -0.036 0.000 1.074 362 L CA 1.704 56.481 54.840 -0.105 0.000 0.745 362 L CB -0.387 41.574 42.059 -0.162 0.000 0.898 362 L HN 0.063 nan 8.230 nan 0.000 0.433 363 R N -0.671 119.830 120.500 0.003 0.000 2.148 363 R HA -0.082 4.280 4.340 0.038 0.000 0.227 363 R C 2.282 178.591 176.300 0.015 0.000 1.103 363 R CA 1.269 57.388 56.100 0.033 0.000 0.983 363 R CB -0.531 29.807 30.300 0.064 0.000 0.874 363 R HN 0.630 nan 8.270 nan 0.000 0.451 364 S N -0.781 114.916 115.700 -0.005 0.000 2.522 364 S HA 0.055 4.548 4.470 0.038 0.000 0.227 364 S C 1.534 176.128 174.600 -0.011 0.000 0.986 364 S CA 0.606 58.800 58.200 -0.009 0.000 0.929 364 S CB 0.386 63.573 63.200 -0.022 0.000 0.769 364 S HN 0.517 nan 8.310 nan 0.000 0.529 365 G N 1.024 109.816 108.800 -0.013 0.000 2.175 365 G HA2 -0.318 3.665 3.960 0.038 0.000 0.244 365 G HA3 -0.318 3.665 3.960 0.038 0.000 0.244 365 G C 0.585 175.480 174.900 -0.009 0.000 0.982 365 G CA 0.472 45.567 45.100 -0.008 0.000 0.641 365 G HN 0.570 nan 8.290 nan 0.000 0.527 366 E N 0.611 120.797 120.200 -0.023 0.000 2.170 366 E HA 0.138 4.511 4.350 0.038 0.000 0.191 366 E C 1.611 178.242 176.600 0.051 0.000 0.981 366 E CA 1.026 57.428 56.400 0.004 0.000 0.830 366 E CB 0.023 29.711 29.700 -0.021 0.000 0.775 366 E HN 0.713 nan 8.360 nan 0.000 0.470 367 S N -0.589 115.093 115.700 -0.030 0.000 2.690 367 S HA 0.314 4.807 4.470 0.038 0.000 0.291 367 S C 0.870 175.501 174.600 0.052 0.000 1.138 367 S CA -1.020 57.204 58.200 0.039 0.000 1.013 367 S CB 1.461 64.572 63.200 -0.148 0.000 1.053 367 S HN 0.049 nan 8.310 nan 0.000 0.539 368 I N 0.025 120.649 120.570 0.091 0.000 4.518 368 I HA 0.336 4.529 4.170 0.038 0.000 0.231 368 I C 0.671 176.809 176.117 0.035 0.000 1.003 368 I CA 0.452 61.786 61.300 0.057 0.000 1.610 368 I CB -0.624 37.417 38.000 0.068 0.000 1.481 368 I HN 0.523 nan 8.210 nan 0.000 0.462 369 R N 1.267 121.796 120.500 0.049 0.000 2.445 369 R HA 0.441 4.803 4.340 0.038 0.000 0.308 369 R C -0.888 175.436 176.300 0.040 0.000 0.961 369 R CA -0.296 55.816 56.100 0.021 0.000 0.862 369 R CB 1.344 31.659 30.300 0.025 0.000 1.144 369 R HN 0.196 nan 8.270 nan 0.000 0.447 370 T N 4.110 118.657 114.554 -0.012 0.000 2.767 370 T HA 0.422 4.795 4.350 0.038 0.000 0.288 370 T C 0.429 175.112 174.700 -0.028 0.000 0.963 370 T CA -0.450 61.646 62.100 -0.006 0.000 1.019 370 T CB 0.795 69.613 68.868 -0.082 0.000 0.923 370 T HN 0.187 nan 8.240 nan 0.000 0.468 371 I N 4.429 124.995 120.570 -0.007 0.000 2.336 371 I HA 0.339 4.532 4.170 0.038 0.000 0.292 371 I C 0.074 176.169 176.117 -0.037 0.000 0.991 371 I CA -0.795 60.497 61.300 -0.013 0.000 1.227 371 I CB 0.897 38.895 38.000 -0.002 0.000 1.366 371 I HN 0.477 nan 8.210 nan 0.000 0.466 372 L N 5.868 127.056 121.223 -0.058 0.000 2.289 372 L HA 0.432 4.795 4.340 0.038 0.000 0.285 372 L C 0.362 177.124 176.870 -0.180 0.000 1.049 372 L CA -0.265 54.498 54.840 -0.129 0.000 0.804 372 L CB 1.358 43.322 42.059 -0.157 0.000 1.195 372 L HN 0.534 nan 8.230 nan 0.000 0.428 373 T N 2.649 117.097 114.554 -0.176 0.000 2.794 373 T HA 0.507 4.880 4.350 0.038 0.000 0.280 373 T C -0.102 174.473 174.700 -0.208 0.000 0.987 373 T CA -0.302 61.726 62.100 -0.120 0.000 0.993 373 T CB 0.752 69.603 68.868 -0.028 0.000 0.939 373 T HN 0.089 nan 8.240 nan 0.000 0.449 374 F N 0.000 119.939 119.950 -0.018 0.000 2.286 374 F HA 0.000 4.550 4.527 0.038 0.000 0.279 374 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 374 F CB 0.000 38.888 39.000 -0.187 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574