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 1kbw_1_D DATA FIRST_RESID 13 DATA SEQUENCE ELPVIDAVTT HAPEVPPAID RDYPAKVRVK METVEKTMKM DDGVEYRYWT DATA SEQUENCE FDGDVPGRMI RVREGDTVEV EFSNNPSSTV PHNVDFHAAT GQGGGAAATF DATA SEQUENCE TAPGRTSTFS FKALQPGLYI YHCAVAPVGM HIANGMYGLI LVEPKEGLPK DATA SEQUENCE VDKEFYIVQG DFYTKGKKGA QGLQPFDMDK AVAEQPEYVV FNGHVGALTG DATA SEQUENCE DNALKAKAGE TVRMYVGNGG PNLVSSFHVI GEIFDKVYVE GGKLINENVQ DATA SEQUENCE STIVPAGGSA IVEFKVDIPG NYTLVDHSIF RAFNKGALGQ LKVEGAENPE DATA SEQUENCE IM 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.583 176.600 -0.028 0.000 1.382 13 E CA 0.000 56.383 56.400 -0.027 0.000 0.976 13 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 14 L N -0.349 120.863 121.223 -0.019 0.000 0.585 14 L HA -0.107 4.233 4.340 -0.000 0.000 0.356 14 L C -2.263 174.608 176.870 0.001 0.000 1.005 14 L CA -0.035 54.802 54.840 -0.005 0.000 1.223 14 L CB -0.675 41.373 42.059 -0.018 0.000 0.025 14 L HN 0.080 nan 8.230 nan 0.000 0.092 15 P HA 0.293 nan 4.420 nan 0.000 0.271 15 P C -0.736 176.577 177.300 0.022 0.000 1.216 15 P CA -0.393 62.734 63.100 0.045 0.000 0.776 15 P CB 0.894 32.678 31.700 0.140 0.000 0.881 16 V N 4.809 124.723 119.914 -0.000 0.000 2.481 16 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 16 V C 0.392 176.472 176.094 -0.022 0.000 1.042 16 V CA -0.237 62.048 62.300 -0.024 0.000 0.928 16 V CB 0.933 32.737 31.823 -0.031 0.000 0.986 16 V HN 0.430 nan 8.190 nan 0.000 0.462 17 I N 3.133 123.675 120.570 -0.046 0.000 2.569 17 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 17 I C -0.977 175.101 176.117 -0.066 0.000 1.088 17 I CA -0.609 60.660 61.300 -0.051 0.000 1.047 17 I CB 2.355 40.316 38.000 -0.065 0.000 1.237 17 I HN 0.528 nan 8.210 nan 0.000 0.421 18 D N 6.248 126.616 120.400 -0.053 0.000 2.316 18 D HA 0.332 4.971 4.640 -0.000 0.000 0.245 18 D C 0.158 176.420 176.300 -0.063 0.000 1.171 18 D CA 0.004 53.971 54.000 -0.055 0.000 0.856 18 D CB 1.845 42.622 40.800 -0.038 0.000 1.090 18 D HN 0.535 nan 8.370 nan 0.000 0.476 19 A N 2.501 125.275 122.820 -0.077 0.000 2.462 19 A HA 0.208 4.528 4.320 -0.000 0.000 0.243 19 A C 0.211 177.754 177.584 -0.068 0.000 1.076 19 A CA -0.295 51.691 52.037 -0.085 0.000 0.773 19 A CB 0.543 19.482 19.000 -0.103 0.000 1.010 19 A HN 0.400 nan 8.150 nan 0.000 0.493 20 V N 3.490 123.362 119.914 -0.070 0.000 2.318 20 V HA 0.384 4.504 4.120 -0.000 0.000 0.271 20 V C 0.641 176.694 176.094 -0.069 0.000 1.030 20 V CA 0.210 62.475 62.300 -0.058 0.000 0.844 20 V CB 0.824 32.615 31.823 -0.053 0.000 1.015 20 V HN 1.051 nan 8.190 nan 0.000 0.460 21 T N 1.442 115.958 114.554 -0.064 0.000 2.794 21 T HA 0.650 5.000 4.350 -0.000 0.000 0.280 21 T C -0.049 174.606 174.700 -0.075 0.000 0.987 21 T CA -0.567 61.488 62.100 -0.076 0.000 0.993 21 T CB 1.486 70.313 68.868 -0.068 0.000 0.939 21 T HN 0.661 nan 8.240 nan 0.000 0.449 22 T N 0.861 115.376 114.554 -0.065 0.000 2.859 22 T HA 0.439 4.789 4.350 -0.000 0.000 0.281 22 T C -0.096 174.629 174.700 0.042 0.000 1.005 22 T CA -0.915 61.181 62.100 -0.007 0.000 1.025 22 T CB 0.766 69.655 68.868 0.035 0.000 0.977 22 T HN 0.692 nan 8.240 nan 0.000 0.458 23 H N 0.861 120.029 119.070 0.163 0.000 2.679 23 H HA 0.498 5.054 4.556 -0.000 0.000 0.369 23 H C 0.636 176.112 175.328 0.247 0.000 1.178 23 H CA 0.121 56.283 56.048 0.190 0.000 1.419 23 H CB 0.979 30.811 29.762 0.117 0.000 1.458 23 H HN 0.986 nan 8.280 nan 0.000 0.605 24 A N 2.608 125.633 122.820 0.342 0.000 2.354 24 A HA 0.470 4.790 4.320 -0.000 0.000 0.269 24 A C -1.831 175.851 177.584 0.164 0.000 1.109 24 A CA -0.649 51.507 52.037 0.198 0.000 0.800 24 A CB 0.354 19.186 19.000 -0.279 0.000 1.045 24 A HN 0.743 nan 8.150 nan 0.000 0.489 25 P HA -0.097 nan 4.420 nan 0.000 0.535 25 P C -0.393 177.142 177.300 0.393 0.000 0.627 25 P CA 0.264 63.548 63.100 0.307 0.000 2.509 25 P CB -1.049 30.815 31.700 0.274 0.000 1.141 26 E N 0.577 120.963 120.200 0.310 0.000 2.354 26 E HA 0.409 4.758 4.350 -0.000 0.000 0.269 26 E C -0.226 176.478 176.600 0.173 0.000 1.036 26 E CA -0.390 56.138 56.400 0.213 0.000 0.876 26 E CB 1.111 30.904 29.700 0.155 0.000 1.009 26 E HN -0.154 nan 8.360 nan 0.000 0.416 27 V N 4.074 124.023 119.914 0.058 0.000 2.628 27 V HA 0.291 4.411 4.120 -0.000 0.000 0.306 27 V C -2.158 173.888 176.094 -0.080 0.000 1.045 27 V CA -2.078 60.191 62.300 -0.052 0.000 0.905 27 V CB 1.599 33.406 31.823 -0.028 0.000 0.997 27 V HN 0.604 nan 8.190 nan 0.000 0.436 28 P HA 0.254 nan 4.420 nan 0.000 0.271 28 P C -2.655 174.587 177.300 -0.098 0.000 1.233 28 P CA -1.059 61.976 63.100 -0.107 0.000 0.789 28 P CB -0.198 31.421 31.700 -0.135 0.000 0.951 29 P HA 0.066 nan 4.420 nan 0.000 0.267 29 P C -0.544 176.710 177.300 -0.077 0.000 1.200 29 P CA 0.244 63.304 63.100 -0.066 0.000 0.772 29 P CB 0.186 31.854 31.700 -0.054 0.000 0.855 30 A N 3.896 126.677 122.820 -0.064 0.000 2.483 30 A HA 0.145 4.465 4.320 -0.000 0.000 0.238 30 A C 0.448 177.990 177.584 -0.070 0.000 1.070 30 A CA -0.169 51.830 52.037 -0.064 0.000 0.770 30 A CB -0.422 18.552 19.000 -0.044 0.000 1.008 30 A HN 0.447 nan 8.150 nan 0.000 0.497 31 I N 1.886 122.407 120.570 -0.082 0.000 2.578 31 I HA 0.088 4.258 4.170 -0.000 0.000 0.286 31 I C 1.047 177.114 176.117 -0.083 0.000 1.126 31 I CA 1.082 62.324 61.300 -0.097 0.000 1.380 31 I CB -0.648 37.282 38.000 -0.116 0.000 1.408 31 I HN 0.785 nan 8.210 nan 0.000 0.532 32 D N 7.892 128.246 120.400 -0.077 0.000 3.179 32 D HA 0.406 5.046 4.640 -0.000 0.000 0.267 32 D C 0.551 176.818 176.300 -0.055 0.000 1.348 32 D CA -0.576 53.392 54.000 -0.052 0.000 0.897 32 D CB 0.146 40.928 40.800 -0.031 0.000 1.062 32 D HN 0.646 nan 8.370 nan 0.000 0.494 33 R N -0.563 119.869 120.500 -0.115 0.000 2.668 33 R HA 0.582 4.922 4.340 -0.000 0.000 0.272 33 R C -1.662 174.521 176.300 -0.194 0.000 1.019 33 R CA -0.835 55.157 56.100 -0.181 0.000 0.894 33 R CB 1.448 31.444 30.300 -0.507 0.000 1.228 33 R HN 0.020 nan 8.270 nan 0.000 0.460 34 D N 1.257 121.619 120.400 -0.064 0.000 2.891 34 D HA 0.141 4.781 4.640 -0.000 0.000 0.312 34 D C -0.850 175.501 176.300 0.085 0.000 1.354 34 D CA -0.325 53.671 54.000 -0.007 0.000 0.838 34 D CB -0.095 40.733 40.800 0.048 0.000 1.117 34 D HN 0.580 nan 8.370 nan 0.000 0.473 35 Y N -3.049 117.232 120.300 -0.032 0.000 2.571 35 Y HA 0.726 5.276 4.550 -0.000 0.000 0.341 35 Y C -3.119 172.755 175.900 -0.045 0.000 1.076 35 Y CA -2.743 55.336 58.100 -0.035 0.000 1.029 35 Y CB 0.345 38.785 38.460 -0.033 0.000 1.308 35 Y HN -0.329 nan 8.280 nan 0.000 0.461 36 P HA 0.529 nan 4.420 nan 0.000 0.272 36 P C -0.949 176.358 177.300 0.012 0.000 1.223 36 P CA 0.098 63.183 63.100 -0.025 0.000 0.784 36 P CB 1.115 32.813 31.700 -0.004 0.000 0.923 37 A N 1.475 124.250 122.820 -0.075 0.000 2.602 37 A HA 0.609 4.929 4.320 -0.000 0.000 0.290 37 A C -1.194 176.325 177.584 -0.109 0.000 1.114 37 A CA -0.727 51.278 52.037 -0.053 0.000 0.683 37 A CB 1.282 20.235 19.000 -0.078 0.000 1.281 37 A HN 0.439 nan 8.150 nan 0.000 0.416 38 K N 1.359 121.700 120.400 -0.099 0.000 2.292 38 K HA 0.551 4.870 4.320 -0.000 0.000 0.270 38 K C -1.395 175.114 176.600 -0.150 0.000 1.062 38 K CA -0.273 55.928 56.287 -0.143 0.000 0.916 38 K CB 0.771 33.202 32.500 -0.115 0.000 1.166 38 K HN 0.408 nan 8.250 nan 0.000 0.458 39 V N 5.807 125.599 119.914 -0.203 0.000 2.385 39 V HA 0.277 4.397 4.120 -0.000 0.000 0.269 39 V C 0.164 176.142 176.094 -0.193 0.000 1.043 39 V CA -0.657 61.530 62.300 -0.189 0.000 0.906 39 V CB 0.922 32.617 31.823 -0.214 0.000 0.995 39 V HN 0.739 nan 8.190 nan 0.000 0.467 40 R N 3.615 124.033 120.500 -0.137 0.000 2.234 40 R HA 0.604 4.944 4.340 -0.000 0.000 0.324 40 R C -0.959 175.283 176.300 -0.097 0.000 1.054 40 R CA -0.296 55.736 56.100 -0.113 0.000 0.912 40 R CB 1.423 31.678 30.300 -0.075 0.000 1.030 40 R HN 0.528 nan 8.270 nan 0.000 0.455 41 V N 3.797 123.658 119.914 -0.089 0.000 2.604 41 V HA 0.326 4.446 4.120 -0.000 0.000 0.305 41 V C -0.302 175.786 176.094 -0.010 0.000 1.043 41 V CA -0.906 61.359 62.300 -0.059 0.000 0.888 41 V CB 2.058 33.837 31.823 -0.074 0.000 0.995 41 V HN 0.665 nan 8.190 nan 0.000 0.429 42 K N 5.205 125.601 120.400 -0.007 0.000 2.274 42 K HA 0.735 5.055 4.320 -0.000 0.000 0.262 42 K C -1.042 175.560 176.600 0.003 0.000 0.961 42 K CA -0.416 55.876 56.287 0.009 0.000 0.833 42 K CB 1.847 34.347 32.500 -0.001 0.000 1.102 42 K HN 0.569 nan 8.250 nan 0.000 0.436 43 M N 2.077 121.679 119.600 0.003 0.000 2.395 43 M HA 0.294 4.774 4.480 -0.000 0.000 0.307 43 M C -0.909 175.289 176.300 -0.171 0.000 1.091 43 M CA -0.619 54.656 55.300 -0.042 0.000 0.919 43 M CB 2.534 35.131 32.600 -0.006 0.000 1.662 43 M HN 0.562 nan 8.290 nan 0.000 0.440 44 E N 1.923 122.052 120.200 -0.118 0.000 2.248 44 E HA 0.470 4.820 4.350 -0.000 0.000 0.267 44 E C -1.235 175.288 176.600 -0.129 0.000 0.877 44 E CA -0.545 55.748 56.400 -0.177 0.000 0.759 44 E CB 1.989 31.642 29.700 -0.079 0.000 1.182 44 E HN 0.698 nan 8.360 nan 0.000 0.418 45 T N 0.689 115.101 114.554 -0.237 0.000 2.749 45 T HA 0.509 4.859 4.350 -0.000 0.000 0.287 45 T C -0.411 174.187 174.700 -0.170 0.000 0.970 45 T CA -0.763 61.207 62.100 -0.217 0.000 0.980 45 T CB 1.222 69.899 68.868 -0.319 0.000 0.924 45 T HN 0.227 nan 8.240 nan 0.000 0.456 46 V N 2.347 122.180 119.914 -0.135 0.000 2.709 46 V HA 0.574 4.694 4.120 -0.000 0.000 0.308 46 V C -0.967 175.095 176.094 -0.053 0.000 1.062 46 V CA -0.842 61.411 62.300 -0.078 0.000 0.901 46 V CB 1.965 33.772 31.823 -0.027 0.000 1.003 46 V HN 1.010 nan 8.190 nan 0.000 0.425 47 E N 5.409 125.589 120.200 -0.034 0.000 2.200 47 E HA 0.625 4.975 4.350 -0.000 0.000 0.283 47 E C -0.983 175.677 176.600 0.100 0.000 1.015 47 E CA -0.589 55.849 56.400 0.063 0.000 0.819 47 E CB 1.453 31.149 29.700 -0.006 0.000 1.081 47 E HN 0.772 nan 8.360 nan 0.000 0.397 48 K N 0.262 120.761 120.400 0.166 0.000 2.562 48 K HA 0.419 4.739 4.320 -0.000 0.000 0.267 48 K C -1.099 175.616 176.600 0.191 0.000 0.938 48 K CA -0.898 55.470 56.287 0.134 0.000 0.840 48 K CB 1.457 34.011 32.500 0.089 0.000 1.390 48 K HN 0.112 nan 8.250 nan 0.000 0.428 49 T N 3.084 117.721 114.554 0.138 0.000 2.817 49 T HA 0.464 4.814 4.350 -0.000 0.000 0.293 49 T C -0.245 174.563 174.700 0.181 0.000 0.964 49 T CA -0.323 61.868 62.100 0.152 0.000 1.085 49 T CB 0.198 69.111 68.868 0.076 0.000 0.921 49 T HN 0.457 nan 8.240 nan 0.000 0.502 50 M N 1.645 121.429 119.600 0.308 0.000 2.716 50 M HA 0.453 4.932 4.480 -0.000 0.000 0.278 50 M C -0.467 175.997 176.300 0.274 0.000 1.281 50 M CA -1.070 54.371 55.300 0.235 0.000 0.814 50 M CB 2.427 35.121 32.600 0.157 0.000 1.719 50 M HN 0.308 nan 8.290 nan 0.000 0.457 51 K N 1.059 121.538 120.400 0.131 0.000 2.258 51 K HA 0.230 4.550 4.320 -0.000 0.000 0.284 51 K C 0.368 177.074 176.600 0.175 0.000 1.051 51 K CA -0.204 56.138 56.287 0.090 0.000 0.923 51 K CB 1.078 33.570 32.500 -0.014 0.000 1.046 51 K HN 0.592 nan 8.250 nan 0.000 0.474 52 M N 2.731 122.378 119.600 0.079 0.000 2.325 52 M HA 0.125 4.605 4.480 -0.000 0.000 0.265 52 M C -0.261 175.963 176.300 -0.128 0.000 1.094 52 M CA 1.442 56.685 55.300 -0.095 0.000 1.161 52 M CB 0.154 32.450 32.600 -0.507 0.000 1.358 52 M HN 0.677 nan 8.290 nan 0.000 0.446 53 D N -1.119 119.231 120.400 -0.082 0.000 2.677 53 D HA 0.145 4.785 4.640 -0.000 0.000 0.298 53 D C -1.669 174.641 176.300 0.016 0.000 1.250 53 D CA -0.486 53.516 54.000 0.002 0.000 0.888 53 D CB 0.915 41.773 40.800 0.096 0.000 1.397 53 D HN 0.172 nan 8.370 nan 0.000 0.461 54 D N -0.228 120.192 120.400 0.032 0.000 2.472 54 D HA 0.271 4.911 4.640 -0.000 0.000 0.248 54 D C 0.930 177.248 176.300 0.029 0.000 1.174 54 D CA 1.530 55.544 54.000 0.023 0.000 0.883 54 D CB 0.324 41.139 40.800 0.025 0.000 1.149 54 D HN 0.651 nan 8.370 nan 0.000 0.488 55 G N 2.753 111.565 108.800 0.020 0.000 2.189 55 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.267 55 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.267 55 G C 0.252 175.169 174.900 0.030 0.000 0.975 55 G CA 0.442 45.557 45.100 0.024 0.000 0.644 55 G HN 0.546 nan 8.290 nan 0.000 0.537 56 V N 0.803 120.733 119.914 0.026 0.000 2.384 56 V HA 0.574 4.694 4.120 -0.000 0.000 0.287 56 V C 0.112 176.210 176.094 0.007 0.000 1.020 56 V CA -0.770 61.541 62.300 0.019 0.000 0.850 56 V CB 1.682 33.513 31.823 0.013 0.000 0.987 56 V HN 0.375 nan 8.190 nan 0.000 0.436 57 E N 3.027 123.242 120.200 0.025 0.000 2.221 57 E HA 0.628 4.978 4.350 -0.000 0.000 0.268 57 E C -1.766 174.871 176.600 0.062 0.000 0.933 57 E CA -0.751 55.680 56.400 0.053 0.000 0.809 57 E CB 2.931 32.657 29.700 0.043 0.000 1.190 57 E HN 0.628 nan 8.360 nan 0.000 0.406 58 Y N 0.557 120.785 120.300 -0.120 0.000 2.534 58 Y HA 0.359 4.909 4.550 -0.000 0.000 0.345 58 Y C -1.088 174.669 175.900 -0.238 0.000 1.031 58 Y CA -1.135 56.783 58.100 -0.303 0.000 1.022 58 Y CB 1.586 39.621 38.460 -0.708 0.000 1.292 58 Y HN 0.353 nan 8.280 nan 0.000 0.459 59 R N 4.453 124.516 120.500 -0.729 0.000 2.419 59 R HA 0.302 4.642 4.340 -0.000 0.000 0.305 59 R C -1.959 174.126 176.300 -0.358 0.000 1.242 59 R CA -0.147 55.734 56.100 -0.364 0.000 1.105 59 R CB -0.913 29.212 30.300 -0.292 0.000 1.116 59 R HN 0.547 nan 8.270 nan 0.000 0.523 60 Y N 2.160 122.493 120.300 0.056 0.000 2.336 60 Y HA 0.237 4.787 4.550 -0.000 0.000 0.331 60 Y C 0.044 176.098 175.900 0.257 0.000 1.211 60 Y CA 0.030 58.232 58.100 0.170 0.000 1.346 60 Y CB 0.711 39.281 38.460 0.183 0.000 1.271 60 Y HN 0.358 nan 8.280 nan 0.000 0.538 61 W N 2.403 123.761 121.300 0.097 0.000 2.361 61 W HA 0.456 5.116 4.660 -0.000 0.000 0.314 61 W C -0.316 176.093 176.519 -0.183 0.000 1.041 61 W CA -1.497 55.785 57.345 -0.105 0.000 1.241 61 W CB 1.238 30.594 29.460 -0.174 0.000 1.279 61 W HN 0.476 nan 8.180 nan 0.000 0.436 62 T N -0.500 114.041 114.554 -0.022 0.000 2.926 62 T HA 0.728 5.078 4.350 -0.000 0.000 0.289 62 T C -1.110 173.477 174.700 -0.189 0.000 1.054 62 T CA -0.629 61.410 62.100 -0.101 0.000 1.015 62 T CB 1.766 70.646 68.868 0.020 0.000 1.167 62 T HN -0.059 nan 8.240 nan 0.000 0.526 63 F N 1.862 121.839 119.950 0.045 0.000 2.334 63 F HA 0.373 4.900 4.527 -0.000 0.000 0.367 63 F C 0.689 176.546 175.800 0.095 0.000 1.115 63 F CA -0.896 57.150 58.000 0.077 0.000 1.116 63 F CB 0.144 39.277 39.000 0.221 0.000 1.230 63 F HN 0.765 nan 8.300 nan 0.000 0.484 64 D N 2.687 123.227 120.400 0.232 0.000 2.907 64 D HA -0.191 4.449 4.640 -0.000 0.000 0.226 64 D C 1.310 177.760 176.300 0.249 0.000 1.141 64 D CA 1.259 55.383 54.000 0.206 0.000 0.779 64 D CB -1.052 39.866 40.800 0.197 0.000 1.095 64 D HN 1.010 nan 8.370 nan 0.000 0.430 65 G N -0.601 108.284 108.800 0.141 0.000 2.217 65 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 65 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 65 G C 0.020 174.938 174.900 0.031 0.000 0.990 65 G CA 0.634 45.778 45.100 0.074 0.000 0.627 65 G HN 0.574 nan 8.290 nan 0.000 0.522 66 D N -1.602 118.852 120.400 0.090 0.000 2.692 66 D HA 0.582 5.222 4.640 -0.000 0.000 0.303 66 D C -0.858 175.455 176.300 0.022 0.000 1.278 66 D CA -0.016 53.994 54.000 0.017 0.000 0.852 66 D CB 1.748 42.560 40.800 0.020 0.000 1.375 66 D HN 0.406 nan 8.370 nan 0.000 0.453 67 V N 2.706 122.576 119.914 -0.074 0.000 2.487 67 V HA 0.482 4.602 4.120 -0.000 0.000 0.298 67 V C -1.957 174.111 176.094 -0.043 0.000 1.028 67 V CA -1.203 61.033 62.300 -0.106 0.000 0.860 67 V CB 1.670 33.375 31.823 -0.196 0.000 0.991 67 V HN 0.399 nan 8.190 nan 0.000 0.427 68 P HA 0.304 nan 4.420 nan 0.000 0.293 68 P C 0.267 177.662 177.300 0.159 0.000 1.304 68 P CA -0.095 63.022 63.100 0.028 0.000 0.767 68 P CB 1.054 32.785 31.700 0.053 0.000 1.247 69 G N -0.025 108.935 108.800 0.267 0.000 2.683 69 G HA2 0.162 4.122 3.960 -0.000 0.000 0.260 69 G HA3 0.162 4.122 3.960 -0.000 0.000 0.260 69 G C -0.106 175.032 174.900 0.397 0.000 1.238 69 G CA -0.660 44.686 45.100 0.409 0.000 0.934 69 G HN 0.398 nan 8.290 nan 0.000 0.534 70 R N -0.670 119.990 120.500 0.266 0.000 2.543 70 R HA 0.160 4.500 4.340 -0.000 0.000 0.277 70 R C 0.552 176.966 176.300 0.190 0.000 1.074 70 R CA -0.193 55.983 56.100 0.127 0.000 1.076 70 R CB 0.737 30.975 30.300 -0.104 0.000 0.993 70 R HN 0.534 nan 8.270 nan 0.000 0.459 71 M N 3.721 123.312 119.600 -0.015 0.000 2.200 71 M HA 0.225 4.705 4.480 -0.000 0.000 0.355 71 M C -0.916 175.290 176.300 -0.156 0.000 1.283 71 M CA 0.251 55.351 55.300 -0.334 0.000 1.124 71 M CB 0.527 32.546 32.600 -0.969 0.000 1.625 71 M HN 0.474 nan 8.290 nan 0.000 0.463 72 I N 4.569 125.094 120.570 -0.076 0.000 2.460 72 I HA 0.495 4.665 4.170 -0.000 0.000 0.298 72 I C -0.274 175.767 176.117 -0.128 0.000 0.989 72 I CA -0.656 60.600 61.300 -0.074 0.000 1.173 72 I CB 1.805 39.795 38.000 -0.017 0.000 1.338 72 I HN 0.674 nan 8.210 nan 0.000 0.456 73 R N 5.670 126.082 120.500 -0.146 0.000 2.483 73 R HA 0.716 5.056 4.340 -0.000 0.000 0.303 73 R C -1.408 174.807 176.300 -0.142 0.000 0.987 73 R CA -0.472 55.529 56.100 -0.165 0.000 0.881 73 R CB 1.699 31.879 30.300 -0.200 0.000 1.177 73 R HN 0.591 nan 8.270 nan 0.000 0.451 74 V N 0.395 120.233 119.914 -0.127 0.000 3.156 74 V HA 0.696 4.816 4.120 -0.000 0.000 0.311 74 V C -0.900 175.125 176.094 -0.115 0.000 1.208 74 V CA -1.277 60.940 62.300 -0.137 0.000 1.063 74 V CB 1.908 33.632 31.823 -0.165 0.000 1.098 74 V HN 0.767 nan 8.190 nan 0.000 0.452 75 R N 0.500 120.922 120.500 -0.129 0.000 2.532 75 R HA 0.412 4.752 4.340 -0.000 0.000 0.295 75 R C 0.067 176.316 176.300 -0.084 0.000 0.968 75 R CA -0.493 55.543 56.100 -0.107 0.000 0.916 75 R CB 1.417 31.633 30.300 -0.140 0.000 1.124 75 R HN 1.020 nan 8.270 nan 0.000 0.463 76 E N 2.154 122.327 120.200 -0.045 0.000 2.558 76 E HA -0.031 4.318 4.350 -0.000 0.000 0.255 76 E C 0.224 176.797 176.600 -0.044 0.000 0.968 76 E CA 1.480 57.867 56.400 -0.022 0.000 0.939 76 E CB 0.208 29.910 29.700 0.004 0.000 0.921 76 E HN 0.881 nan 8.360 nan 0.000 0.477 77 G N 4.035 112.805 108.800 -0.050 0.000 2.213 77 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.226 77 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.226 77 G C -0.095 174.748 174.900 -0.096 0.000 0.992 77 G CA 0.061 45.126 45.100 -0.059 0.000 0.632 77 G HN 0.635 nan 8.290 nan 0.000 0.511 78 D N 0.879 121.200 120.400 -0.132 0.000 2.360 78 D HA 0.535 5.175 4.640 -0.000 0.000 0.242 78 D C 0.362 176.512 176.300 -0.250 0.000 1.184 78 D CA 0.670 54.560 54.000 -0.183 0.000 0.930 78 D CB 0.889 41.562 40.800 -0.213 0.000 1.161 78 D HN 0.038 nan 8.370 nan 0.000 0.447 79 T N 0.724 115.113 114.554 -0.276 0.000 2.758 79 T HA 0.367 4.717 4.350 -0.000 0.000 0.285 79 T C -0.296 174.112 174.700 -0.486 0.000 0.981 79 T CA -0.594 61.288 62.100 -0.363 0.000 0.965 79 T CB 0.904 69.621 68.868 -0.252 0.000 0.927 79 T HN -0.040 nan 8.240 nan 0.000 0.448 80 V N 4.276 123.700 119.914 -0.817 0.000 2.364 80 V HA 0.344 4.464 4.120 -0.000 0.000 0.272 80 V C 0.390 176.038 176.094 -0.743 0.000 1.036 80 V CA -0.690 61.092 62.300 -0.863 0.000 0.880 80 V CB 1.113 32.116 31.823 -1.366 0.000 0.991 80 V HN 0.829 nan 8.190 nan 0.000 0.460 81 E N 4.496 124.430 120.200 -0.445 0.000 2.109 81 E HA 0.503 4.853 4.350 -0.000 0.000 0.278 81 E C -1.369 175.113 176.600 -0.198 0.000 0.954 81 E CA -0.465 55.743 56.400 -0.319 0.000 0.779 81 E CB 1.658 31.235 29.700 -0.205 0.000 1.093 81 E HN 0.503 nan 8.360 nan 0.000 0.401 82 V N 4.838 124.678 119.914 -0.123 0.000 2.398 82 V HA 0.208 4.327 4.120 -0.000 0.000 0.286 82 V C -0.029 176.179 176.094 0.190 0.000 1.026 82 V CA -0.592 61.763 62.300 0.091 0.000 0.868 82 V CB 1.446 33.458 31.823 0.316 0.000 0.982 82 V HN 0.724 nan 8.190 nan 0.000 0.443 83 E N 4.232 124.523 120.200 0.153 0.000 2.035 83 E HA 0.308 4.658 4.350 -0.000 0.000 0.271 83 E C -1.525 175.201 176.600 0.210 0.000 0.953 83 E CA -0.535 55.959 56.400 0.157 0.000 0.777 83 E CB 0.724 30.469 29.700 0.076 0.000 1.104 83 E HN 0.562 nan 8.360 nan 0.000 0.408 84 F N 3.292 123.311 119.950 0.115 0.000 2.385 84 F HA 0.307 4.834 4.527 -0.000 0.000 0.360 84 F C -0.681 175.168 175.800 0.082 0.000 1.122 84 F CA -0.318 57.749 58.000 0.112 0.000 1.090 84 F CB 1.090 40.173 39.000 0.138 0.000 1.150 84 F HN 0.166 nan 8.300 nan 0.000 0.472 85 S N 4.841 120.374 115.700 -0.278 0.000 2.473 85 S HA 0.296 4.766 4.470 -0.000 0.000 0.307 85 S C -0.905 173.533 174.600 -0.270 0.000 1.094 85 S CA -0.828 57.273 58.200 -0.165 0.000 1.070 85 S CB 1.226 64.372 63.200 -0.090 0.000 1.019 85 S HN 0.606 nan 8.310 nan 0.000 0.480 86 N N 2.459 121.090 118.700 -0.116 0.000 2.437 86 N HA 0.178 4.918 4.740 -0.000 0.000 0.259 86 N C -0.421 175.052 175.510 -0.061 0.000 0.983 86 N CA -0.495 52.505 53.050 -0.083 0.000 0.937 86 N CB 0.404 38.889 38.487 -0.003 0.000 1.122 86 N HN 0.675 nan 8.380 nan 0.000 0.499 87 N N 3.674 122.333 118.700 -0.068 0.000 2.353 87 N HA -0.007 4.733 4.740 -0.000 0.000 0.248 87 N C -1.607 173.879 175.510 -0.039 0.000 1.240 87 N CA -0.856 52.165 53.050 -0.049 0.000 0.862 87 N CB 0.854 39.313 38.487 -0.047 0.000 1.086 87 N HN 0.420 nan 8.380 nan 0.000 0.453 88 P HA -0.154 nan 4.420 nan 0.000 0.218 88 P C 0.508 177.790 177.300 -0.029 0.000 1.146 88 P CA 1.183 64.267 63.100 -0.026 0.000 0.813 88 P CB 0.115 31.805 31.700 -0.017 0.000 0.778 89 S N -3.167 112.516 115.700 -0.029 0.000 2.575 89 S HA 0.130 4.600 4.470 -0.000 0.000 0.215 89 S C 0.919 175.493 174.600 -0.044 0.000 0.966 89 S CA -0.295 57.888 58.200 -0.028 0.000 0.911 89 S CB -0.749 62.441 63.200 -0.017 0.000 0.780 89 S HN -0.082 nan 8.310 nan 0.000 0.514 90 S N 2.580 118.243 115.700 -0.061 0.000 2.579 90 S HA 0.235 4.705 4.470 -0.000 0.000 0.275 90 S C 1.446 175.971 174.600 -0.125 0.000 1.345 90 S CA 0.224 58.365 58.200 -0.099 0.000 1.031 90 S CB 1.112 64.263 63.200 -0.082 0.000 0.892 90 S HN 0.704 nan 8.310 nan 0.000 0.529 91 T N -1.899 112.549 114.554 -0.177 0.000 3.037 91 T HA 0.266 4.616 4.350 -0.000 0.000 0.251 91 T C 0.492 175.066 174.700 -0.211 0.000 1.079 91 T CA 0.290 62.300 62.100 -0.150 0.000 1.067 91 T CB -0.446 68.365 68.868 -0.095 0.000 0.948 91 T HN 0.557 nan 8.240 nan 0.000 0.496 92 V N -2.979 116.711 119.914 -0.372 0.000 3.160 92 V HA 0.773 4.893 4.120 -0.000 0.000 0.310 92 V C -3.342 172.397 176.094 -0.591 0.000 1.181 92 V CA -3.184 58.861 62.300 -0.425 0.000 1.047 92 V CB 1.663 33.200 31.823 -0.477 0.000 1.068 92 V HN -0.184 nan 8.190 nan 0.000 0.441 93 P HA 0.465 nan 4.420 nan 0.000 0.274 93 P C -1.133 175.677 177.300 -0.817 0.000 1.246 93 P CA 0.178 62.892 63.100 -0.643 0.000 0.795 93 P CB 0.236 31.422 31.700 -0.856 0.000 1.006 94 H N 0.303 119.194 119.070 -0.298 0.000 3.046 94 H HA 0.400 4.956 4.556 -0.000 0.000 0.363 94 H C -0.254 175.072 175.328 -0.004 0.000 1.203 94 H CA -0.384 55.610 56.048 -0.090 0.000 1.169 94 H CB 2.010 31.805 29.762 0.056 0.000 1.851 94 H HN 0.532 nan 8.280 nan 0.000 0.546 95 N N -0.021 118.732 118.700 0.089 0.000 3.418 95 N HA 0.526 5.266 4.740 -0.000 0.000 0.316 95 N C -1.559 173.810 175.510 -0.234 0.000 1.601 95 N CA -0.775 52.074 53.050 -0.335 0.000 0.805 95 N CB 1.853 40.189 38.487 -0.251 0.000 1.873 95 N HN 0.315 nan 8.380 nan 0.000 0.615 96 V N -0.529 119.091 119.914 -0.489 0.000 2.733 96 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 96 V C -1.917 173.908 176.094 -0.449 0.000 1.084 96 V CA -0.616 61.467 62.300 -0.362 0.000 0.905 96 V CB 1.729 33.201 31.823 -0.584 0.000 1.010 96 V HN 0.920 nan 8.190 nan 0.000 0.424 97 D N 5.738 125.883 120.400 -0.425 0.000 2.440 97 D HA 0.391 5.031 4.640 -0.000 0.000 0.239 97 D C -1.114 174.954 176.300 -0.388 0.000 1.084 97 D CA -0.157 53.628 54.000 -0.358 0.000 0.843 97 D CB 0.902 41.492 40.800 -0.349 0.000 1.097 97 D HN 0.313 nan 8.370 nan 0.000 0.531 98 F N 2.643 122.490 119.950 -0.172 0.000 2.405 98 F HA 0.262 4.789 4.527 -0.000 0.000 0.355 98 F C 1.868 177.627 175.800 -0.069 0.000 1.121 98 F CA -0.543 57.370 58.000 -0.145 0.000 1.112 98 F CB 1.208 39.974 39.000 -0.390 0.000 1.126 98 F HN 0.506 nan 8.300 nan 0.000 0.481 99 H N 1.867 120.990 119.070 0.089 0.000 2.545 99 H HA -0.048 4.508 4.556 -0.000 0.000 0.282 99 H C 1.760 176.944 175.328 -0.240 0.000 1.020 99 H CA 0.505 56.578 56.048 0.042 0.000 1.243 99 H CB 0.485 30.393 29.762 0.244 0.000 1.377 99 H HN 0.759 nan 8.280 nan 0.000 0.581 100 A N 0.897 123.588 122.820 -0.214 0.000 2.169 100 A HA 0.327 4.647 4.320 -0.000 0.000 0.212 100 A C 1.293 178.611 177.584 -0.443 0.000 1.153 100 A CA 0.345 51.970 52.037 -0.687 0.000 0.756 100 A CB 0.110 18.951 19.000 -0.264 0.000 0.813 100 A HN 0.280 nan 8.150 nan 0.000 0.471 101 A N -0.328 122.202 122.820 -0.483 0.000 2.310 101 A HA 0.581 4.901 4.320 -0.000 0.000 0.299 101 A C -0.006 177.449 177.584 -0.215 0.000 1.147 101 A CA -0.136 51.574 52.037 -0.544 0.000 0.818 101 A CB 0.265 18.678 19.000 -0.979 0.000 1.096 101 A HN 0.121 nan 8.150 nan 0.000 0.495 102 T N 1.338 115.834 114.554 -0.097 0.000 2.756 102 T HA 0.680 5.030 4.350 -0.000 0.000 0.290 102 T C 0.230 174.928 174.700 -0.004 0.000 0.985 102 T CA 0.651 62.725 62.100 -0.043 0.000 0.955 102 T CB 0.882 69.740 68.868 -0.016 0.000 0.930 102 T HN 1.907 nan 8.240 nan 0.000 0.451 103 G N 2.275 111.070 108.800 -0.008 0.000 2.339 103 G HA2 0.221 4.181 3.960 -0.000 0.000 0.381 103 G HA3 0.221 4.181 3.960 -0.000 0.000 0.381 103 G C -0.956 173.943 174.900 -0.002 0.000 1.400 103 G CA -1.241 43.866 45.100 0.012 0.000 1.002 103 G HN 0.624 nan 8.290 nan 0.000 0.633 104 Q N 0.125 119.924 119.800 -0.003 0.000 3.645 104 Q HA 0.318 4.658 4.340 -0.000 0.000 0.393 104 Q C 1.681 177.654 176.000 -0.046 0.000 1.026 104 Q CA 2.654 58.443 55.803 -0.023 0.000 1.285 104 Q CB -0.549 28.174 28.738 -0.026 0.000 1.038 104 Q HN 2.575 nan 8.270 nan 0.000 0.464 105 G N 3.238 112.013 108.800 -0.042 0.000 2.309 105 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.286 105 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.286 105 G C 0.878 175.736 174.900 -0.069 0.000 1.002 105 G CA 0.800 45.871 45.100 -0.050 0.000 0.786 105 G HN 1.975 nan 8.290 nan 0.000 0.511 106 G N -1.561 107.206 108.800 -0.055 0.000 2.258 106 G HA2 0.225 4.185 3.960 -0.000 0.000 0.274 106 G HA3 0.225 4.185 3.960 -0.000 0.000 0.274 106 G C 1.881 176.749 174.900 -0.054 0.000 1.021 106 G CA 0.920 45.986 45.100 -0.057 0.000 0.798 106 G HN 2.605 nan 8.290 nan 0.000 0.507 107 G N -2.155 106.563 108.800 -0.137 0.000 2.179 107 G HA2 0.141 4.101 3.960 -0.000 0.000 0.220 107 G HA3 0.141 4.101 3.960 -0.000 0.000 0.220 107 G C 1.526 176.091 174.900 -0.558 0.000 0.990 107 G CA 1.137 45.943 45.100 -0.489 0.000 0.646 107 G HN 1.951 nan 8.290 nan 0.000 0.517 108 A N 0.565 123.203 122.820 -0.304 0.000 1.908 108 A HA 0.358 4.678 4.320 -0.000 0.000 0.218 108 A C 2.825 180.297 177.584 -0.186 0.000 1.181 108 A CA 2.939 54.836 52.037 -0.234 0.000 0.627 108 A CB -0.884 18.044 19.000 -0.121 0.000 0.818 108 A HN 1.791 nan 8.150 nan 0.000 0.445 109 A N -0.285 122.433 122.820 -0.170 0.000 1.898 109 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 109 A C 2.459 179.963 177.584 -0.133 0.000 1.181 109 A CA 1.987 53.949 52.037 -0.126 0.000 0.620 109 A CB -0.956 17.978 19.000 -0.111 0.000 0.819 109 A HN 1.102 nan 8.150 nan 0.000 0.442 110 A N -0.549 122.121 122.820 -0.249 0.000 2.066 110 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 110 A C 2.041 179.468 177.584 -0.261 0.000 1.157 110 A CA 2.005 53.895 52.037 -0.245 0.000 0.670 110 A CB -0.829 17.966 19.000 -0.341 0.000 0.804 110 A HN 0.746 nan 8.150 nan 0.000 0.453 111 T N -4.420 109.898 114.554 -0.392 0.000 3.092 111 T HA 0.288 4.638 4.350 -0.000 0.000 0.258 111 T C 0.190 174.726 174.700 -0.273 0.000 1.031 111 T CA -0.491 61.359 62.100 -0.416 0.000 0.925 111 T CB -0.616 67.755 68.868 -0.828 0.000 1.036 111 T HN 0.162 nan 8.240 nan 0.000 0.544 112 F N 3.913 123.729 119.950 -0.223 0.000 2.538 112 F HA 0.340 4.867 4.527 -0.000 0.000 0.382 112 F C -0.252 175.535 175.800 -0.022 0.000 1.069 112 F CA 0.356 58.283 58.000 -0.122 0.000 1.138 112 F CB -0.013 38.925 39.000 -0.104 0.000 1.068 112 F HN 0.019 nan 8.300 nan 0.000 0.556 113 T N 6.558 120.929 114.554 -0.306 0.000 2.840 113 T HA 0.666 5.016 4.350 -0.000 0.000 0.287 113 T C -0.114 174.448 174.700 -0.231 0.000 0.991 113 T CA -0.541 61.500 62.100 -0.098 0.000 0.964 113 T CB 1.237 70.228 68.868 0.205 0.000 0.954 113 T HN 0.750 nan 8.240 nan 0.000 0.438 114 A N 4.662 127.388 122.820 -0.156 0.000 2.313 114 A HA 0.672 4.992 4.320 -0.000 0.000 0.261 114 A C -2.436 175.095 177.584 -0.088 0.000 1.090 114 A CA -1.556 50.395 52.037 -0.144 0.000 0.807 114 A CB -0.382 18.589 19.000 -0.048 0.000 1.055 114 A HN 0.497 nan 8.150 nan 0.000 0.492 115 P HA 0.220 nan 4.420 nan 0.000 0.265 115 P C 0.957 178.236 177.300 -0.036 0.000 1.187 115 P CA 1.971 65.032 63.100 -0.066 0.000 0.766 115 P CB 0.497 32.152 31.700 -0.075 0.000 0.820 116 G N 1.178 109.961 108.800 -0.028 0.000 2.189 116 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 116 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 116 G C 0.345 175.243 174.900 -0.003 0.000 0.975 116 G CA 0.095 45.185 45.100 -0.015 0.000 0.644 116 G HN 0.744 nan 8.290 nan 0.000 0.537 117 R N -0.070 120.431 120.500 0.003 0.000 2.828 117 R HA 0.701 5.041 4.340 -0.000 0.000 0.264 117 R C -0.979 175.347 176.300 0.044 0.000 1.022 117 R CA -0.057 56.058 56.100 0.025 0.000 1.021 117 R CB 1.264 31.582 30.300 0.031 0.000 1.163 117 R HN 0.085 nan 8.270 nan 0.000 0.494 118 T N 1.002 115.595 114.554 0.065 0.000 2.861 118 T HA 0.387 4.737 4.350 -0.000 0.000 0.287 118 T C -1.104 173.676 174.700 0.133 0.000 1.003 118 T CA -0.467 61.690 62.100 0.094 0.000 0.977 118 T CB 1.777 70.685 68.868 0.066 0.000 0.996 118 T HN 0.495 nan 8.240 nan 0.000 0.448 119 S N 1.279 117.104 115.700 0.208 0.000 2.568 119 S HA 0.833 5.303 4.470 -0.000 0.000 0.302 119 S C -0.508 174.231 174.600 0.233 0.000 1.082 119 S CA -0.687 57.635 58.200 0.204 0.000 1.009 119 S CB 1.826 65.148 63.200 0.203 0.000 1.069 119 S HN 0.691 nan 8.310 nan 0.000 0.500 120 T N 2.716 117.394 114.554 0.207 0.000 2.921 120 T HA 0.697 5.047 4.350 -0.000 0.000 0.297 120 T C -1.285 173.593 174.700 0.297 0.000 1.013 120 T CA -0.493 61.740 62.100 0.221 0.000 0.990 120 T CB 0.665 69.612 68.868 0.131 0.000 1.023 120 T HN 0.560 nan 8.240 nan 0.000 0.447 121 F N 1.024 121.017 119.950 0.072 0.000 2.719 121 F HA 0.749 5.276 4.527 -0.000 0.000 0.309 121 F C -1.274 174.560 175.800 0.055 0.000 1.138 121 F CA -0.832 57.206 58.000 0.063 0.000 0.943 121 F CB 1.110 40.154 39.000 0.075 0.000 1.304 121 F HN 0.586 nan 8.300 nan 0.000 0.445 122 S N 2.331 117.624 115.700 -0.679 0.000 2.569 122 S HA 0.909 5.379 4.470 -0.000 0.000 0.280 122 S C -1.315 172.901 174.600 -0.640 0.000 1.111 122 S CA -0.613 57.121 58.200 -0.777 0.000 0.887 122 S CB 2.157 65.118 63.200 -0.398 0.000 1.095 122 S HN 1.448 nan 8.310 nan 0.000 0.476 123 F N -0.989 118.571 119.950 -0.650 0.000 2.645 123 F HA 0.755 5.282 4.527 -0.000 0.000 0.310 123 F C -0.950 174.680 175.800 -0.283 0.000 1.102 123 F CA -1.131 56.644 58.000 -0.374 0.000 0.952 123 F CB 1.615 40.432 39.000 -0.305 0.000 1.326 123 F HN 0.738 nan 8.300 nan 0.000 0.456 124 K N 2.225 122.604 120.400 -0.035 0.000 2.240 124 K HA 0.717 5.037 4.320 -0.000 0.000 0.271 124 K C -0.509 176.106 176.600 0.025 0.000 1.018 124 K CA -0.741 55.474 56.287 -0.119 0.000 0.874 124 K CB 1.402 33.864 32.500 -0.063 0.000 1.098 124 K HN 0.963 nan 8.250 nan 0.000 0.458 125 A N 6.444 129.212 122.820 -0.087 0.000 2.785 125 A HA 0.124 4.444 4.320 -0.000 0.000 0.294 125 A C 0.914 178.501 177.584 0.005 0.000 1.597 125 A CA -0.142 51.913 52.037 0.029 0.000 1.283 125 A CB -0.554 18.421 19.000 -0.042 0.000 1.088 125 A HN 0.956 nan 8.150 nan 0.000 0.568 126 L N 0.413 121.649 121.223 0.020 0.000 2.093 126 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 126 L C 1.154 178.041 176.870 0.028 0.000 1.085 126 L CA 1.060 55.908 54.840 0.012 0.000 0.755 126 L CB -0.231 41.835 42.059 0.012 0.000 0.904 126 L HN 0.664 nan 8.230 nan 0.000 0.435 127 Q N -0.004 119.820 119.800 0.040 0.000 2.353 127 Q HA 0.361 4.701 4.340 -0.000 0.000 0.268 127 Q C -2.340 173.781 176.000 0.200 0.000 1.045 127 Q CA -2.111 53.755 55.803 0.105 0.000 0.811 127 Q CB 2.254 31.067 28.738 0.126 0.000 1.305 127 Q HN -0.105 nan 8.270 nan 0.000 0.447 128 P HA 0.366 nan 4.420 nan 0.000 0.272 128 P C -0.214 177.224 177.300 0.229 0.000 1.230 128 P CA 0.186 63.392 63.100 0.177 0.000 0.788 128 P CB 1.074 32.832 31.700 0.097 0.000 0.949 129 G N 0.068 108.931 108.800 0.105 0.000 2.368 129 G HA2 0.252 4.211 3.960 -0.000 0.000 0.302 129 G HA3 0.252 4.211 3.960 -0.000 0.000 0.302 129 G C -2.359 172.317 174.900 -0.372 0.000 1.329 129 G CA -0.761 44.209 45.100 -0.216 0.000 0.935 129 G HN 0.617 nan 8.290 nan 0.000 0.590 130 L N 1.016 121.923 121.223 -0.526 0.000 2.295 130 L HA 0.796 5.136 4.340 -0.000 0.000 0.281 130 L C -1.170 175.454 176.870 -0.409 0.000 1.018 130 L CA -1.167 53.492 54.840 -0.302 0.000 0.841 130 L CB 0.138 42.125 42.059 -0.120 0.000 1.218 130 L HN 0.506 nan 8.230 nan 0.000 0.424 131 Y N 4.359 124.716 120.300 0.096 0.000 2.446 131 Y HA 0.539 5.089 4.550 -0.000 0.000 0.338 131 Y C 0.095 176.064 175.900 0.116 0.000 1.055 131 Y CA -0.772 57.415 58.100 0.145 0.000 1.101 131 Y CB 1.601 40.178 38.460 0.195 0.000 1.221 131 Y HN 0.421 nan 8.280 nan 0.000 0.460 132 I N 3.065 123.749 120.570 0.191 0.000 2.532 132 I HA 0.191 4.361 4.170 -0.000 0.000 0.292 132 I C -0.892 175.170 176.117 -0.092 0.000 1.014 132 I CA -0.523 60.761 61.300 -0.026 0.000 1.340 132 I CB 0.505 38.419 38.000 -0.144 0.000 1.422 132 I HN 0.505 nan 8.210 nan 0.000 0.528 133 Y N 4.507 124.773 120.300 -0.057 0.000 2.442 133 Y HA 0.819 5.369 4.550 -0.000 0.000 0.344 133 Y C -0.964 174.914 175.900 -0.036 0.000 0.976 133 Y CA -1.115 56.843 58.100 -0.235 0.000 1.040 133 Y CB 0.833 39.079 38.460 -0.356 0.000 1.228 133 Y HN 0.729 nan 8.280 nan 0.000 0.451 134 H N 0.490 119.675 119.070 0.191 0.000 2.990 134 H HA 0.558 5.114 4.556 -0.000 0.000 0.336 134 H C -1.369 174.186 175.328 0.380 0.000 1.306 134 H CA -1.602 54.677 56.048 0.385 0.000 1.118 134 H CB 0.889 30.798 29.762 0.246 0.000 1.856 134 H HN 1.075 nan 8.280 nan 0.000 0.538 135 C N 1.144 120.795 119.300 0.586 0.000 2.644 135 C HA 0.683 5.142 4.460 -0.000 0.000 0.417 135 C C 1.238 176.442 174.990 0.356 0.000 1.304 135 C CA 0.595 59.846 59.018 0.387 0.000 2.035 135 C CB -1.051 26.876 27.740 0.312 0.000 2.673 135 C HN 0.897 nan 8.230 nan 0.000 0.602 136 A N 5.011 127.919 122.820 0.147 0.000 2.643 136 A HA 0.475 4.795 4.320 -0.000 0.000 0.295 136 A C -0.173 177.413 177.584 0.003 0.000 1.065 136 A CA -0.063 52.048 52.037 0.123 0.000 0.986 136 A CB 0.021 19.078 19.000 0.096 0.000 1.212 136 A HN 0.692 nan 8.150 nan 0.000 0.516 137 V N 1.257 121.054 119.914 -0.193 0.000 2.546 137 V HA 0.534 4.654 4.120 -0.000 0.000 0.284 137 V C 0.966 176.956 176.094 -0.172 0.000 1.050 137 V CA -0.206 61.941 62.300 -0.255 0.000 0.981 137 V CB 1.318 32.795 31.823 -0.577 0.000 0.990 137 V HN 0.623 nan 8.190 nan 0.000 0.474 138 A N 7.628 130.463 122.820 0.026 0.000 2.488 138 A HA 0.508 4.828 4.320 -0.000 0.000 0.249 138 A C -1.867 175.842 177.584 0.209 0.000 1.083 138 A CA -0.894 51.208 52.037 0.108 0.000 0.768 138 A CB -0.219 18.830 19.000 0.082 0.000 1.017 138 A HN 0.698 nan 8.150 nan 0.000 0.496 139 P HA 0.199 nan 4.420 nan 0.000 0.287 139 P C 0.965 178.408 177.300 0.240 0.000 1.307 139 P CA -0.351 62.863 63.100 0.190 0.000 0.777 139 P CB 1.138 32.925 31.700 0.145 0.000 0.883 140 V N 4.292 124.302 119.914 0.160 0.000 2.278 140 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 140 V C 2.747 178.923 176.094 0.136 0.000 1.062 140 V CA 2.776 65.169 62.300 0.155 0.000 1.038 140 V CB -1.717 30.174 31.823 0.113 0.000 0.646 140 V HN 0.746 nan 8.190 nan 0.000 0.447 141 G N -1.179 107.665 108.800 0.074 0.000 2.442 141 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 141 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 141 G C 1.636 176.509 174.900 -0.045 0.000 1.141 141 G CA 1.235 46.347 45.100 0.021 0.000 0.763 141 G HN 0.489 nan 8.290 nan 0.000 0.554 142 M N -0.576 118.970 119.600 -0.089 0.000 2.132 142 M HA -0.035 4.445 4.480 -0.000 0.000 0.263 142 M C 2.380 178.451 176.300 -0.381 0.000 1.065 142 M CA 1.280 56.302 55.300 -0.463 0.000 1.122 142 M CB -0.257 32.091 32.600 -0.421 0.000 1.365 142 M HN 0.283 nan 8.290 nan 0.000 0.411 143 H N -0.050 119.021 119.070 0.002 0.000 2.387 143 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 143 H C 2.098 177.484 175.328 0.098 0.000 1.090 143 H CA 1.970 58.157 56.048 0.232 0.000 1.332 143 H CB -0.100 29.865 29.762 0.339 0.000 1.386 143 H HN 0.464 nan 8.280 nan 0.000 0.516 144 I N 0.500 121.169 120.570 0.165 0.000 2.233 144 I HA -0.184 3.985 4.170 -0.000 0.000 0.243 144 I C 2.863 179.031 176.117 0.085 0.000 1.093 144 I CA 0.809 62.203 61.300 0.157 0.000 1.380 144 I CB -0.288 37.743 38.000 0.050 0.000 1.067 144 I HN 0.128 nan 8.210 nan 0.000 0.413 145 A N 0.854 123.635 122.820 -0.065 0.000 1.978 145 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 145 A C 1.850 179.309 177.584 -0.209 0.000 1.170 145 A CA 1.793 53.752 52.037 -0.130 0.000 0.636 145 A CB -0.652 18.331 19.000 -0.028 0.000 0.810 145 A HN 0.430 nan 8.150 nan 0.000 0.448 146 N N -0.764 117.783 118.700 -0.255 0.000 2.521 146 N HA 0.118 4.858 4.740 -0.000 0.000 0.188 146 N C 1.052 176.641 175.510 0.131 0.000 1.146 146 N CA 1.119 54.086 53.050 -0.137 0.000 0.893 146 N CB 0.302 38.329 38.487 -0.767 0.000 0.975 146 N HN 0.706 nan 8.380 nan 0.000 0.451 147 G N 0.058 108.857 108.800 -0.001 0.000 2.168 147 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.197 147 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.197 147 G C 0.100 174.674 174.900 -0.543 0.000 0.997 147 G CA -0.412 44.559 45.100 -0.214 0.000 0.658 147 G HN 0.226 nan 8.290 nan 0.000 0.513 148 M N 1.222 120.657 119.600 -0.275 0.000 3.237 148 M HA 0.491 4.971 4.480 -0.000 0.000 0.266 148 M C -0.084 176.305 176.300 0.148 0.000 1.456 148 M CA -0.013 55.124 55.300 -0.271 0.000 1.593 148 M CB -0.668 31.773 32.600 -0.264 0.000 1.129 148 M HN 0.431 nan 8.290 nan 0.000 0.547 149 Y N -1.257 119.236 120.300 0.321 0.000 2.624 149 Y HA 0.920 5.470 4.550 -0.000 0.000 0.334 149 Y C -0.418 175.449 175.900 -0.055 0.000 1.155 149 Y CA -1.451 56.769 58.100 0.200 0.000 1.046 149 Y CB 0.861 39.371 38.460 0.083 0.000 1.316 149 Y HN 0.369 nan 8.280 nan 0.000 0.457 150 G N 0.589 109.146 108.800 -0.405 0.000 2.554 150 G HA2 0.607 4.566 3.960 -0.000 0.000 0.306 150 G HA3 0.607 4.566 3.960 -0.000 0.000 0.306 150 G C -2.504 172.071 174.900 -0.541 0.000 1.320 150 G CA -1.203 43.575 45.100 -0.536 0.000 0.800 150 G HN 0.734 nan 8.290 nan 0.000 0.481 151 L N 0.326 121.500 121.223 -0.082 0.000 2.362 151 L HA 0.691 5.030 4.340 -0.000 0.000 0.271 151 L C -0.806 176.171 176.870 0.178 0.000 1.002 151 L CA -0.870 54.008 54.840 0.063 0.000 0.818 151 L CB 2.374 44.484 42.059 0.086 0.000 1.298 151 L HN 0.554 nan 8.230 nan 0.000 0.420 152 I N 3.677 124.415 120.570 0.281 0.000 2.410 152 I HA 0.366 4.536 4.170 -0.000 0.000 0.286 152 I C -1.279 174.916 176.117 0.130 0.000 1.009 152 I CA -0.812 60.631 61.300 0.240 0.000 1.111 152 I CB 1.610 39.835 38.000 0.375 0.000 1.262 152 I HN 0.462 nan 8.210 nan 0.000 0.443 153 L N 9.075 130.269 121.223 -0.048 0.000 2.265 153 L HA 0.475 4.814 4.340 -0.000 0.000 0.288 153 L C -1.091 175.761 176.870 -0.031 0.000 1.058 153 L CA -0.060 54.713 54.840 -0.111 0.000 0.809 153 L CB 1.407 43.245 42.059 -0.369 0.000 1.179 153 L HN 0.412 nan 8.230 nan 0.000 0.429 154 V N 5.847 125.803 119.914 0.070 0.000 2.277 154 V HA 0.310 4.430 4.120 -0.000 0.000 0.269 154 V C 0.389 176.502 176.094 0.032 0.000 1.036 154 V CA -0.674 61.673 62.300 0.078 0.000 0.821 154 V CB 0.496 32.444 31.823 0.208 0.000 1.052 154 V HN 0.772 nan 8.190 nan 0.000 0.462 155 E N 5.588 125.772 120.200 -0.027 0.000 2.418 155 E HA 0.141 4.491 4.350 -0.000 0.000 0.261 155 E C -2.295 174.302 176.600 -0.006 0.000 1.070 155 E CA -1.347 55.036 56.400 -0.029 0.000 0.931 155 E CB 0.650 30.317 29.700 -0.055 0.000 0.954 155 E HN 0.429 nan 8.360 nan 0.000 0.439 156 P HA -0.007 nan 4.420 nan 0.000 0.274 156 P C 0.458 177.758 177.300 0.001 0.000 1.237 156 P CA -0.360 62.753 63.100 0.020 0.000 0.793 156 P CB 0.663 32.386 31.700 0.038 0.000 0.977 157 K N 1.618 122.019 120.400 0.002 0.000 2.034 157 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 157 K C 1.348 177.942 176.600 -0.010 0.000 1.051 157 K CA 2.081 58.362 56.287 -0.010 0.000 0.931 157 K CB -0.731 31.769 32.500 -0.000 0.000 0.715 157 K HN 0.540 nan 8.250 nan 0.000 0.446 158 E N -0.162 120.039 120.200 0.003 0.000 2.478 158 E HA 0.125 4.475 4.350 -0.000 0.000 0.198 158 E C 0.913 177.514 176.600 0.002 0.000 1.046 158 E CA 0.475 56.878 56.400 0.005 0.000 0.870 158 E CB -0.225 29.484 29.700 0.015 0.000 0.818 158 E HN 0.416 nan 8.360 nan 0.000 0.527 159 G N 0.039 108.838 108.800 -0.002 0.000 2.829 159 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.628 159 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.628 159 G C -0.621 174.286 174.900 0.013 0.000 1.412 159 G CA -0.527 44.569 45.100 -0.007 0.000 0.864 159 G HN 0.133 nan 8.290 nan 0.000 0.544 160 L N 0.824 122.054 121.223 0.011 0.000 2.360 160 L HA 0.494 4.834 4.340 -0.000 0.000 0.271 160 L C -1.573 175.313 176.870 0.026 0.000 1.057 160 L CA -1.912 52.946 54.840 0.030 0.000 0.803 160 L CB 1.280 43.349 42.059 0.016 0.000 1.207 160 L HN 0.423 nan 8.230 nan 0.000 0.445 161 P HA 0.019 nan 4.420 nan 0.000 0.265 161 P C -0.839 176.464 177.300 0.005 0.000 1.187 161 P CA -0.136 62.979 63.100 0.026 0.000 0.766 161 P CB 0.267 31.991 31.700 0.040 0.000 0.820 162 K N 1.417 121.814 120.400 -0.004 0.000 2.414 162 K HA 0.289 4.609 4.320 -0.000 0.000 0.272 162 K C -0.033 176.550 176.600 -0.029 0.000 0.993 162 K CA -0.020 56.257 56.287 -0.018 0.000 0.964 162 K CB 0.476 32.966 32.500 -0.017 0.000 0.925 162 K HN 0.183 nan 8.250 nan 0.000 0.487 163 V N 1.589 121.474 119.914 -0.048 0.000 3.114 163 V HA 0.051 4.171 4.120 -0.000 0.000 0.308 163 V C 0.616 176.660 176.094 -0.084 0.000 1.168 163 V CA -0.654 61.602 62.300 -0.073 0.000 1.015 163 V CB 2.289 34.049 31.823 -0.105 0.000 1.050 163 V HN 0.731 nan 8.190 nan 0.000 0.433 164 D N 1.092 121.436 120.400 -0.093 0.000 2.103 164 D HA 0.041 4.681 4.640 -0.000 0.000 0.199 164 D C 0.277 176.497 176.300 -0.134 0.000 0.978 164 D CA 1.252 55.199 54.000 -0.089 0.000 0.829 164 D CB 0.394 41.154 40.800 -0.067 0.000 0.981 164 D HN 0.368 nan 8.370 nan 0.000 0.464 165 K N 0.747 121.028 120.400 -0.199 0.000 2.422 165 K HA 0.439 4.759 4.320 -0.000 0.000 0.251 165 K C -0.730 175.574 176.600 -0.493 0.000 0.933 165 K CA -0.430 55.642 56.287 -0.358 0.000 0.798 165 K CB 2.837 35.123 32.500 -0.356 0.000 1.238 165 K HN -0.097 nan 8.250 nan 0.000 0.428 166 E N 2.048 121.878 120.200 -0.616 0.000 2.234 166 E HA 0.428 4.778 4.350 -0.000 0.000 0.266 166 E C -1.259 174.994 176.600 -0.578 0.000 0.877 166 E CA -0.616 55.524 56.400 -0.433 0.000 0.758 166 E CB 1.629 31.288 29.700 -0.068 0.000 1.170 166 E HN 0.286 nan 8.360 nan 0.000 0.415 167 F N 1.441 121.447 119.950 0.093 0.000 2.563 167 F HA 0.300 4.827 4.527 -0.000 0.000 0.316 167 F C -0.699 175.264 175.800 0.271 0.000 1.076 167 F CA -1.168 56.920 58.000 0.148 0.000 0.921 167 F CB 1.394 40.442 39.000 0.081 0.000 1.209 167 F HN 0.417 nan 8.300 nan 0.000 0.462 168 Y N 4.102 124.588 120.300 0.310 0.000 2.385 168 Y HA 0.710 5.260 4.550 -0.000 0.000 0.341 168 Y C -1.354 174.645 175.900 0.166 0.000 0.965 168 Y CA -1.990 56.238 58.100 0.215 0.000 1.180 168 Y CB 0.379 38.932 38.460 0.154 0.000 1.139 168 Y HN 0.464 nan 8.280 nan 0.000 0.502 169 I N 6.436 127.122 120.570 0.192 0.000 2.466 169 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 169 I C -1.195 174.922 176.117 0.001 0.000 1.026 169 I CA -0.649 60.648 61.300 -0.006 0.000 1.078 169 I CB 2.158 40.100 38.000 -0.096 0.000 1.249 169 I HN 0.288 nan 8.210 nan 0.000 0.429 170 V N 5.824 125.748 119.914 0.017 0.000 2.525 170 V HA 0.419 4.539 4.120 -0.000 0.000 0.299 170 V C -0.310 175.904 176.094 0.201 0.000 1.034 170 V CA -0.680 61.671 62.300 0.085 0.000 0.863 170 V CB 1.676 33.553 31.823 0.089 0.000 0.999 170 V HN 0.733 nan 8.190 nan 0.000 0.423 171 Q N 2.260 122.171 119.800 0.185 0.000 2.227 171 Q HA 0.741 5.081 4.340 -0.000 0.000 0.245 171 Q C -0.116 175.877 176.000 -0.012 0.000 0.926 171 Q CA -0.210 55.692 55.803 0.165 0.000 0.895 171 Q CB 1.934 30.782 28.738 0.184 0.000 1.230 171 Q HN 0.983 nan 8.270 nan 0.000 0.450 172 G N 2.236 111.044 108.800 0.015 0.000 2.759 172 G HA2 0.275 4.235 3.960 -0.000 0.000 0.297 172 G HA3 0.275 4.235 3.960 -0.000 0.000 0.297 172 G C -1.846 173.042 174.900 -0.021 0.000 1.434 172 G CA -0.737 44.325 45.100 -0.064 0.000 0.980 172 G HN 0.735 nan 8.290 nan 0.000 0.531 173 D N 0.507 120.809 120.400 -0.163 0.000 2.193 173 D HA 0.536 5.176 4.640 -0.000 0.000 0.244 173 D C -1.012 175.025 176.300 -0.438 0.000 1.064 173 D CA -0.292 53.595 54.000 -0.188 0.000 0.845 173 D CB 2.080 42.783 40.800 -0.162 0.000 1.148 173 D HN 0.112 nan 8.370 nan 0.000 0.464 174 F N 0.804 120.522 119.950 -0.387 0.000 2.495 174 F HA 0.310 4.837 4.527 -0.000 0.000 0.327 174 F C -0.520 174.941 175.800 -0.566 0.000 1.103 174 F CA -1.056 56.729 58.000 -0.359 0.000 0.949 174 F CB 1.591 40.374 39.000 -0.361 0.000 1.142 174 F HN 0.212 nan 8.300 nan 0.000 0.457 175 Y N 1.147 121.561 120.300 0.191 0.000 2.402 175 Y HA 0.424 4.974 4.550 -0.000 0.000 0.332 175 Y C 0.150 176.109 175.900 0.098 0.000 0.960 175 Y CA -0.851 57.296 58.100 0.078 0.000 1.228 175 Y CB 1.368 39.777 38.460 -0.085 0.000 1.120 175 Y HN 0.411 nan 8.280 nan 0.000 0.491 176 T N 3.213 117.879 114.554 0.188 0.000 2.824 176 T HA 0.174 4.524 4.350 -0.000 0.000 0.280 176 T C 1.169 175.926 174.700 0.095 0.000 0.995 176 T CA -0.926 61.290 62.100 0.194 0.000 1.009 176 T CB 1.635 70.661 68.868 0.264 0.000 0.955 176 T HN 0.685 nan 8.240 nan 0.000 0.452 177 K N 2.322 122.760 120.400 0.064 0.000 2.009 177 K HA -0.035 4.285 4.320 -0.000 0.000 0.210 177 K C 1.193 177.811 176.600 0.029 0.000 1.049 177 K CA 1.031 57.329 56.287 0.018 0.000 0.929 177 K CB -0.433 32.072 32.500 0.009 0.000 0.714 177 K HN 0.719 nan 8.250 nan 0.000 0.440 178 G N 1.408 110.240 108.800 0.053 0.000 2.599 178 G HA2 0.114 4.074 3.960 -0.000 0.000 0.264 178 G HA3 0.114 4.074 3.960 -0.000 0.000 0.264 178 G C -0.880 174.047 174.900 0.045 0.000 1.200 178 G CA -0.606 44.521 45.100 0.045 0.000 0.896 178 G HN 0.355 nan 8.290 nan 0.000 0.536 179 K N 0.532 120.941 120.400 0.014 0.000 2.090 179 K HA 0.345 4.665 4.320 -0.000 0.000 0.250 179 K C 0.125 176.695 176.600 -0.050 0.000 1.004 179 K CA -0.908 55.362 56.287 -0.028 0.000 0.919 179 K CB 0.952 33.426 32.500 -0.042 0.000 1.045 179 K HN 0.236 nan 8.250 nan 0.000 0.471 180 K N 0.526 120.803 120.400 -0.204 0.000 2.511 180 K HA -0.170 4.150 4.320 -0.000 0.000 0.277 180 K C 0.766 177.302 176.600 -0.107 0.000 1.025 180 K CA 1.948 57.999 56.287 -0.393 0.000 1.112 180 K CB -0.369 31.793 32.500 -0.563 0.000 0.859 180 K HN 0.998 nan 8.250 nan 0.000 0.485 181 G N 2.472 111.306 108.800 0.057 0.000 2.313 181 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.215 181 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.215 181 G C 0.137 175.084 174.900 0.078 0.000 1.023 181 G CA 0.116 45.258 45.100 0.071 0.000 0.626 181 G HN 0.952 nan 8.290 nan 0.000 0.503 182 A N 1.872 124.736 122.820 0.072 0.000 2.561 182 A HA 0.479 4.799 4.320 -0.000 0.000 0.251 182 A C 0.891 178.518 177.584 0.072 0.000 1.062 182 A CA 0.711 52.784 52.037 0.061 0.000 0.761 182 A CB 0.128 19.162 19.000 0.056 0.000 0.986 182 A HN 0.484 nan 8.150 nan 0.000 0.510 183 Q N 1.056 120.887 119.800 0.051 0.000 2.443 183 Q HA 0.489 4.829 4.340 -0.000 0.000 0.232 183 Q C 0.828 176.851 176.000 0.039 0.000 1.026 183 Q CA 1.075 56.905 55.803 0.044 0.000 0.924 183 Q CB 0.639 29.396 28.738 0.032 0.000 1.256 183 Q HN 1.864 nan 8.270 nan 0.000 0.519 184 G N -0.359 108.461 108.800 0.033 0.000 2.685 184 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.387 184 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.387 184 G C -1.275 173.641 174.900 0.027 0.000 1.324 184 G CA -0.499 44.617 45.100 0.026 0.000 0.878 184 G HN 0.523 nan 8.290 nan 0.000 0.527 185 L N 0.809 122.042 121.223 0.017 0.000 2.433 185 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 185 L C 0.396 177.271 176.870 0.008 0.000 1.128 185 L CA -0.129 54.714 54.840 0.005 0.000 0.875 185 L CB 0.614 42.667 42.059 -0.010 0.000 1.171 185 L HN 0.528 nan 8.230 nan 0.000 0.463 186 Q N 7.012 126.830 119.800 0.029 0.000 2.303 186 Q HA 0.459 4.799 4.340 -0.000 0.000 0.257 186 Q C -2.244 173.774 176.000 0.030 0.000 0.941 186 Q CA -1.867 53.975 55.803 0.065 0.000 0.931 186 Q CB 1.290 30.111 28.738 0.137 0.000 1.215 186 Q HN 0.502 nan 8.270 nan 0.000 0.437 187 P HA 0.125 nan 4.420 nan 0.000 0.274 187 P C -0.516 176.832 177.300 0.079 0.000 1.246 187 P CA -0.543 62.542 63.100 -0.024 0.000 0.795 187 P CB 0.414 32.109 31.700 -0.008 0.000 1.006 188 F N 1.642 121.541 119.950 -0.085 0.000 2.484 188 F HA 0.176 4.703 4.527 -0.000 0.000 0.360 188 F C 0.344 176.169 175.800 0.042 0.000 1.101 188 F CA 0.029 58.048 58.000 0.032 0.000 1.251 188 F CB 0.182 39.120 39.000 -0.102 0.000 1.132 188 F HN 0.144 nan 8.300 nan 0.000 0.570 189 D N 6.660 126.589 120.400 -0.786 0.000 2.460 189 D HA 0.086 4.726 4.640 -0.000 0.000 0.232 189 D C 0.836 176.578 176.300 -0.929 0.000 1.079 189 D CA -0.347 53.293 54.000 -0.600 0.000 0.864 189 D CB 1.224 41.884 40.800 -0.234 0.000 1.048 189 D HN 0.776 nan 8.370 nan 0.000 0.523 190 M N 3.208 122.365 119.600 -0.739 0.000 2.108 190 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 190 M C 0.926 177.061 176.300 -0.274 0.000 1.066 190 M CA 1.735 56.786 55.300 -0.415 0.000 1.107 190 M CB -0.058 32.498 32.600 -0.073 0.000 1.356 190 M HN 0.255 nan 8.290 nan 0.000 0.406 191 D N -0.148 120.128 120.400 -0.206 0.000 2.117 191 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 191 D C 1.923 178.141 176.300 -0.137 0.000 0.982 191 D CA 1.303 55.223 54.000 -0.133 0.000 0.828 191 D CB -0.267 40.480 40.800 -0.087 0.000 0.967 191 D HN 0.478 nan 8.370 nan 0.000 0.464 192 K N 0.795 121.110 120.400 -0.141 0.000 2.097 192 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 192 K C 2.178 178.667 176.600 -0.185 0.000 1.050 192 K CA 0.851 57.115 56.287 -0.037 0.000 0.938 192 K CB 0.018 32.586 32.500 0.113 0.000 0.718 192 K HN -0.004 nan 8.250 nan 0.000 0.442 193 A N 1.248 123.731 122.820 -0.561 0.000 1.858 193 A HA -0.142 4.177 4.320 -0.000 0.000 0.216 193 A C 2.377 179.660 177.584 -0.502 0.000 1.190 193 A CA 1.564 52.940 52.037 -1.102 0.000 0.617 193 A CB -0.832 17.736 19.000 -0.719 0.000 0.827 193 A HN 0.065 nan 8.150 nan 0.000 0.443 194 V N -0.301 119.452 119.914 -0.268 0.000 2.469 194 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 194 V C 2.757 178.790 176.094 -0.102 0.000 1.064 194 V CA 1.876 64.091 62.300 -0.141 0.000 1.066 194 V CB -1.002 30.768 31.823 -0.087 0.000 0.667 194 V HN 0.620 nan 8.190 nan 0.000 0.461 195 A N -1.383 121.380 122.820 -0.095 0.000 2.251 195 A HA 0.076 4.396 4.320 -0.000 0.000 0.209 195 A C 0.959 178.540 177.584 -0.004 0.000 1.187 195 A CA 0.405 52.419 52.037 -0.039 0.000 0.823 195 A CB -0.277 18.708 19.000 -0.024 0.000 0.846 195 A HN 0.633 nan 8.150 nan 0.000 0.486 196 E N -0.454 119.740 120.200 -0.011 0.000 2.416 196 E HA -0.166 4.184 4.350 -0.000 0.000 0.249 196 E C -0.906 175.813 176.600 0.199 0.000 1.124 196 E CA 0.572 57.034 56.400 0.104 0.000 0.732 196 E CB -1.568 28.167 29.700 0.059 0.000 1.286 196 E HN 0.777 nan 8.360 nan 0.000 0.394 197 Q N 0.136 120.101 119.800 0.275 0.000 2.700 197 Q HA 0.249 4.589 4.340 -0.000 0.000 0.249 197 Q C -2.317 173.803 176.000 0.200 0.000 1.033 197 Q CA -1.503 54.407 55.803 0.178 0.000 0.804 197 Q CB 1.636 30.426 28.738 0.087 0.000 1.164 197 Q HN 0.167 nan 8.270 nan 0.000 0.500 198 P HA 0.110 nan 4.420 nan 0.000 0.274 198 P C 0.208 177.369 177.300 -0.231 0.000 1.237 198 P CA -0.126 62.692 63.100 -0.471 0.000 0.793 198 P CB 1.604 32.898 31.700 -0.677 0.000 0.977 199 E N 0.411 120.479 120.200 -0.220 0.000 2.251 199 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 199 E C -0.094 176.249 176.600 -0.428 0.000 0.964 199 E CA 1.005 57.254 56.400 -0.252 0.000 0.868 199 E CB -0.014 29.583 29.700 -0.173 0.000 0.828 199 E HN 0.528 nan 8.360 nan 0.000 0.481 200 Y N -0.384 119.826 120.300 -0.151 0.000 2.391 200 Y HA 0.402 4.952 4.550 -0.000 0.000 0.341 200 Y C -0.325 175.521 175.900 -0.091 0.000 0.965 200 Y CA -0.917 57.112 58.100 -0.119 0.000 1.067 200 Y CB 2.148 40.518 38.460 -0.150 0.000 1.199 200 Y HN -0.390 nan 8.280 nan 0.000 0.450 201 V N 4.939 124.868 119.914 0.026 0.000 2.409 201 V HA 0.635 4.755 4.120 -0.000 0.000 0.290 201 V C -0.605 175.418 176.094 -0.119 0.000 1.017 201 V CA -0.740 61.535 62.300 -0.042 0.000 0.841 201 V CB 1.224 32.983 31.823 -0.108 0.000 1.003 201 V HN 0.620 nan 8.190 nan 0.000 0.426 202 V N 1.179 121.046 119.914 -0.078 0.000 3.141 202 V HA 0.763 4.883 4.120 -0.000 0.000 0.312 202 V C -1.144 174.830 176.094 -0.199 0.000 1.157 202 V CA -0.988 61.206 62.300 -0.177 0.000 1.041 202 V CB 2.450 34.235 31.823 -0.064 0.000 1.071 202 V HN 0.410 nan 8.190 nan 0.000 0.441 203 F N 1.036 121.030 119.950 0.073 0.000 2.436 203 F HA 0.559 5.085 4.527 -0.000 0.000 0.340 203 F C 1.014 176.838 175.800 0.041 0.000 1.113 203 F CA -0.674 57.366 58.000 0.067 0.000 1.022 203 F CB 0.605 39.648 39.000 0.070 0.000 1.128 203 F HN 0.837 nan 8.300 nan 0.000 0.466 204 N N 2.009 120.840 118.700 0.219 0.000 2.727 204 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 204 N C 1.091 176.596 175.510 -0.007 0.000 1.040 204 N CA 0.203 53.307 53.050 0.090 0.000 0.712 204 N CB -0.867 37.662 38.487 0.070 0.000 0.912 204 N HN 1.164 nan 8.380 nan 0.000 0.545 205 G N -0.647 108.116 108.800 -0.063 0.000 2.343 205 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 205 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 205 G C -0.053 174.287 174.900 -0.933 0.000 0.989 205 G CA 1.355 46.171 45.100 -0.475 0.000 0.627 205 G HN 0.760 nan 8.290 nan 0.000 0.549 206 H N -1.481 117.504 119.070 -0.142 0.000 2.980 206 H HA 0.488 5.044 4.556 -0.000 0.000 0.367 206 H C -0.495 174.779 175.328 -0.090 0.000 1.206 206 H CA -0.574 55.376 56.048 -0.163 0.000 1.126 206 H CB 1.588 31.267 29.762 -0.139 0.000 1.838 206 H HN 0.112 nan 8.280 nan 0.000 0.552 207 V N 1.153 121.091 119.914 0.039 0.000 2.572 207 V HA 0.216 4.336 4.120 -0.000 0.000 0.291 207 V C 1.361 177.492 176.094 0.061 0.000 1.039 207 V CA 1.480 63.811 62.300 0.051 0.000 1.055 207 V CB 0.607 32.476 31.823 0.077 0.000 0.969 207 V HN 1.197 nan 8.190 nan 0.000 0.482 208 G N 4.139 112.976 108.800 0.062 0.000 2.179 208 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 208 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 208 G C 1.028 175.961 174.900 0.056 0.000 0.977 208 G CA 0.497 45.628 45.100 0.052 0.000 0.641 208 G HN 1.351 nan 8.290 nan 0.000 0.533 209 A N -0.499 122.375 122.820 0.090 0.000 2.032 209 A HA 0.284 4.604 4.320 -0.000 0.000 0.221 209 A C 1.872 179.499 177.584 0.071 0.000 1.165 209 A CA 1.730 53.823 52.037 0.092 0.000 0.645 209 A CB -0.147 18.955 19.000 0.170 0.000 0.807 209 A HN 0.997 nan 8.150 nan 0.000 0.453 210 L N -0.312 120.960 121.223 0.082 0.000 3.218 210 L HA 0.244 4.584 4.340 -0.000 0.000 0.279 210 L C -0.425 176.463 176.870 0.030 0.000 1.287 210 L CA -0.284 54.584 54.840 0.046 0.000 1.024 210 L CB 0.477 42.562 42.059 0.043 0.000 1.409 210 L HN 0.124 nan 8.230 nan 0.000 0.580 211 T N -1.398 113.176 114.554 0.033 0.000 2.865 211 T HA 0.695 5.045 4.350 -0.000 0.000 0.294 211 T C 0.551 175.261 174.700 0.016 0.000 1.119 211 T CA 0.266 62.380 62.100 0.024 0.000 1.007 211 T CB 2.375 71.262 68.868 0.032 0.000 1.225 211 T HN 0.384 nan 8.240 nan 0.000 0.515 212 G N 1.598 110.406 108.800 0.014 0.000 2.622 212 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.307 212 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.307 212 G C 0.531 175.437 174.900 0.010 0.000 1.226 212 G CA 0.802 45.908 45.100 0.011 0.000 0.997 212 G HN 0.748 nan 8.290 nan 0.000 0.551 213 D N 1.615 122.019 120.400 0.008 0.000 2.309 213 D HA -0.037 4.603 4.640 -0.000 0.000 0.212 213 D C 1.798 178.105 176.300 0.011 0.000 0.968 213 D CA 1.080 55.086 54.000 0.009 0.000 0.882 213 D CB -0.176 40.627 40.800 0.004 0.000 0.918 213 D HN 0.398 nan 8.370 nan 0.000 0.503 214 N N 0.408 119.114 118.700 0.010 0.000 2.230 214 N HA 0.120 4.860 4.740 -0.000 0.000 0.202 214 N C 0.330 175.846 175.510 0.010 0.000 1.119 214 N CA -0.085 52.973 53.050 0.013 0.000 0.851 214 N CB 0.717 39.211 38.487 0.011 0.000 0.990 214 N HN 0.009 nan 8.380 nan 0.000 0.497 215 A N 1.115 123.937 122.820 0.005 0.000 2.520 215 A HA 0.235 4.554 4.320 -0.000 0.000 0.235 215 A C 0.675 178.238 177.584 -0.035 0.000 1.065 215 A CA -0.117 51.911 52.037 -0.015 0.000 0.764 215 A CB 0.161 19.159 19.000 -0.002 0.000 1.002 215 A HN 0.243 nan 8.150 nan 0.000 0.502 216 L N 1.229 122.377 121.223 -0.124 0.000 2.464 216 L HA 0.314 4.654 4.340 -0.000 0.000 0.264 216 L C 0.529 177.346 176.870 -0.088 0.000 1.199 216 L CA 0.228 54.925 54.840 -0.238 0.000 0.818 216 L CB 0.258 41.839 42.059 -0.796 0.000 1.102 216 L HN 0.682 nan 8.230 nan 0.000 0.473 217 K N 1.094 121.532 120.400 0.064 0.000 2.422 217 K HA 0.841 5.161 4.320 -0.000 0.000 0.251 217 K C -1.174 175.570 176.600 0.239 0.000 0.933 217 K CA -0.608 55.758 56.287 0.132 0.000 0.798 217 K CB 2.475 35.045 32.500 0.117 0.000 1.238 217 K HN 0.717 nan 8.250 nan 0.000 0.428 218 A N 0.858 123.783 122.820 0.175 0.000 2.602 218 A HA 0.805 5.125 4.320 -0.000 0.000 0.290 218 A C -1.525 176.122 177.584 0.106 0.000 1.114 218 A CA -0.796 51.337 52.037 0.161 0.000 0.683 218 A CB 1.533 20.640 19.000 0.180 0.000 1.281 218 A HN 0.602 nan 8.150 nan 0.000 0.416 219 K N 0.171 120.617 120.400 0.077 0.000 2.203 219 K HA 0.876 5.195 4.320 -0.000 0.000 0.251 219 K C 0.226 176.858 176.600 0.054 0.000 0.944 219 K CA -0.283 56.041 56.287 0.063 0.000 0.829 219 K CB 1.324 33.852 32.500 0.047 0.000 1.125 219 K HN 2.432 nan 8.250 nan 0.000 0.430 220 A N 0.043 122.899 122.820 0.059 0.000 2.565 220 A HA 0.476 4.796 4.320 -0.000 0.000 0.237 220 A C 1.676 179.282 177.584 0.037 0.000 1.053 220 A CA 1.419 53.488 52.037 0.055 0.000 0.755 220 A CB -0.905 18.131 19.000 0.061 0.000 0.980 220 A HN 2.524 nan 8.150 nan 0.000 0.506 221 G N 1.377 110.195 108.800 0.030 0.000 2.234 221 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.235 221 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.235 221 G C 0.071 174.976 174.900 0.008 0.000 0.997 221 G CA 0.343 45.455 45.100 0.021 0.000 0.623 221 G HN 0.888 nan 8.290 nan 0.000 0.514 222 E N 1.192 121.394 120.200 0.004 0.000 2.366 222 E HA 0.533 4.883 4.350 -0.000 0.000 0.266 222 E C 0.590 177.163 176.600 -0.045 0.000 1.051 222 E CA 0.479 56.869 56.400 -0.018 0.000 0.884 222 E CB 0.583 30.274 29.700 -0.014 0.000 1.006 222 E HN 0.493 nan 8.360 nan 0.000 0.417 223 T N 1.278 115.790 114.554 -0.069 0.000 2.767 223 T HA 0.436 4.786 4.350 -0.000 0.000 0.288 223 T C -0.200 174.386 174.700 -0.190 0.000 0.963 223 T CA -0.582 61.453 62.100 -0.109 0.000 1.019 223 T CB 0.472 69.296 68.868 -0.073 0.000 0.923 223 T HN 0.127 nan 8.240 nan 0.000 0.468 224 V N 4.113 123.816 119.914 -0.351 0.000 2.459 224 V HA 0.628 4.748 4.120 -0.000 0.000 0.295 224 V C 0.203 176.011 176.094 -0.478 0.000 1.029 224 V CA -1.018 61.015 62.300 -0.444 0.000 0.874 224 V CB 1.579 33.027 31.823 -0.624 0.000 0.985 224 V HN 0.951 nan 8.190 nan 0.000 0.438 225 R N 4.832 125.130 120.500 -0.337 0.000 2.437 225 R HA 0.675 5.015 4.340 -0.000 0.000 0.310 225 R C -1.216 174.885 176.300 -0.331 0.000 0.955 225 R CA -0.585 55.304 56.100 -0.352 0.000 0.851 225 R CB 1.426 31.484 30.300 -0.404 0.000 1.161 225 R HN 0.702 nan 8.270 nan 0.000 0.446 226 M N 4.663 124.100 119.600 -0.271 0.000 2.181 226 M HA 0.290 4.770 4.480 -0.000 0.000 0.323 226 M C -1.326 174.790 176.300 -0.308 0.000 1.004 226 M CA -0.713 54.507 55.300 -0.133 0.000 0.941 226 M CB 1.876 34.533 32.600 0.095 0.000 1.579 226 M HN 0.474 nan 8.290 nan 0.000 0.427 227 Y N 2.576 122.873 120.300 -0.004 0.000 2.535 227 Y HA 0.350 4.900 4.550 -0.000 0.000 0.349 227 Y C -0.016 175.864 175.900 -0.033 0.000 0.992 227 Y CA -0.647 57.427 58.100 -0.044 0.000 1.248 227 Y CB 0.443 38.888 38.460 -0.026 0.000 1.124 227 Y HN 0.310 nan 8.280 nan 0.000 0.520 228 V N 3.818 123.696 119.914 -0.061 0.000 2.350 228 V HA 0.607 4.727 4.120 -0.000 0.000 0.276 228 V C 0.556 176.598 176.094 -0.086 0.000 1.028 228 V CA -0.664 61.522 62.300 -0.189 0.000 0.860 228 V CB 1.012 32.482 31.823 -0.588 0.000 0.990 228 V HN 0.881 nan 8.190 nan 0.000 0.453 229 G N 2.664 111.459 108.800 -0.008 0.000 2.432 229 G HA2 0.506 4.466 3.960 -0.000 0.000 0.331 229 G HA3 0.506 4.466 3.960 -0.000 0.000 0.331 229 G C -0.733 174.151 174.900 -0.027 0.000 1.170 229 G CA -0.582 44.524 45.100 0.010 0.000 0.943 229 G HN 0.558 nan 8.290 nan 0.000 0.483 230 N N 0.356 119.023 118.700 -0.054 0.000 2.682 230 N HA 0.277 5.017 4.740 -0.000 0.000 0.252 230 N C 1.160 176.544 175.510 -0.210 0.000 1.081 230 N CA -0.109 52.885 53.050 -0.093 0.000 0.844 230 N CB 1.282 39.752 38.487 -0.029 0.000 1.167 230 N HN 0.476 nan 8.380 nan 0.000 0.523 231 G N 1.078 109.593 108.800 -0.475 0.000 2.509 231 G HA2 0.260 4.220 3.960 -0.000 0.000 0.218 231 G HA3 0.260 4.220 3.960 -0.000 0.000 0.218 231 G C 0.905 175.469 174.900 -0.559 0.000 1.124 231 G CA 0.609 45.220 45.100 -0.815 0.000 0.776 231 G HN 0.977 nan 8.290 nan 0.000 0.547 232 G N 0.249 108.824 108.800 -0.374 0.000 2.509 232 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.256 232 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.256 232 G C -0.901 173.886 174.900 -0.190 0.000 1.152 232 G CA 0.307 45.289 45.100 -0.197 0.000 0.951 232 G HN 0.216 nan 8.290 nan 0.000 0.559 233 P HA -0.036 nan 4.420 nan 0.000 0.215 233 P C 1.413 178.705 177.300 -0.014 0.000 1.153 233 P CA 2.207 65.282 63.100 -0.042 0.000 0.853 233 P CB -0.110 31.593 31.700 0.003 0.000 0.788 234 N N -1.527 117.204 118.700 0.051 0.000 2.463 234 N HA 0.101 4.841 4.740 -0.000 0.000 0.183 234 N C 0.700 176.239 175.510 0.049 0.000 1.064 234 N CA 0.166 53.248 53.050 0.052 0.000 0.879 234 N CB 0.028 38.564 38.487 0.082 0.000 1.148 234 N HN 0.160 nan 8.380 nan 0.000 0.451 235 L N 1.706 122.959 121.223 0.050 0.000 2.436 235 L HA 0.250 4.590 4.340 -0.000 0.000 0.265 235 L C 0.079 176.970 176.870 0.035 0.000 1.168 235 L CA -0.311 54.553 54.840 0.041 0.000 0.815 235 L CB 1.053 43.132 42.059 0.032 0.000 1.109 235 L HN -0.247 nan 8.230 nan 0.000 0.462 236 V N 1.635 121.580 119.914 0.052 0.000 2.398 236 V HA 0.222 4.341 4.120 -0.000 0.000 0.286 236 V C 0.192 176.341 176.094 0.093 0.000 1.026 236 V CA -0.294 62.045 62.300 0.065 0.000 0.868 236 V CB 1.706 33.567 31.823 0.065 0.000 0.982 236 V HN 0.816 nan 8.190 nan 0.000 0.443 237 S N 3.152 118.925 115.700 0.121 0.000 2.508 237 S HA 0.381 4.851 4.470 -0.000 0.000 0.284 237 S C 0.301 175.039 174.600 0.230 0.000 1.192 237 S CA -0.442 57.870 58.200 0.187 0.000 1.070 237 S CB 1.166 64.512 63.200 0.243 0.000 1.004 237 S HN 0.716 nan 8.310 nan 0.000 0.493 238 S N 4.721 120.572 115.700 0.253 0.000 3.315 238 S HA 0.298 4.768 4.470 -0.000 0.000 0.195 238 S C -0.485 174.335 174.600 0.367 0.000 1.394 238 S CA -0.484 57.873 58.200 0.263 0.000 0.983 238 S CB -0.714 62.611 63.200 0.209 0.000 1.370 238 S HN 0.654 nan 8.310 nan 0.000 0.491 239 F N 3.628 123.738 119.950 0.267 0.000 2.608 239 F HA 0.268 4.795 4.527 -0.000 0.000 0.380 239 F C 0.385 176.479 175.800 0.490 0.000 1.083 239 F CA 0.416 58.616 58.000 0.335 0.000 1.266 239 F CB 0.214 39.359 39.000 0.242 0.000 1.076 239 F HN 0.558 nan 8.300 nan 0.000 0.574 240 H N 3.032 121.828 119.070 -0.456 0.000 3.064 240 H HA 0.614 5.170 4.556 -0.000 0.000 0.352 240 H C -1.969 173.045 175.328 -0.523 0.000 1.260 240 H CA -0.864 54.999 56.048 -0.308 0.000 1.160 240 H CB 1.532 31.290 29.762 -0.007 0.000 1.879 240 H HN 0.343 nan 8.280 nan 0.000 0.544 241 V N 5.576 124.757 119.914 -1.222 0.000 2.376 241 V HA 0.271 4.391 4.120 -0.000 0.000 0.287 241 V C 0.297 175.801 176.094 -0.984 0.000 1.015 241 V CA -0.656 61.114 62.300 -0.883 0.000 0.834 241 V CB 0.975 32.374 31.823 -0.706 0.000 1.001 241 V HN 0.666 nan 8.190 nan 0.000 0.428 242 I N 4.883 125.147 120.570 -0.509 0.000 2.662 242 I HA 0.293 4.463 4.170 -0.000 0.000 0.285 242 I C 1.446 177.497 176.117 -0.110 0.000 1.161 242 I CA 1.522 62.717 61.300 -0.175 0.000 1.415 242 I CB 0.251 38.252 38.000 0.002 0.000 1.385 242 I HN 0.949 nan 8.210 nan 0.000 0.552 243 G N 3.902 112.664 108.800 -0.064 0.000 2.176 243 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.232 243 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.232 243 G C -0.132 174.814 174.900 0.076 0.000 0.986 243 G CA 0.098 45.211 45.100 0.022 0.000 0.643 243 G HN 0.607 nan 8.290 nan 0.000 0.522 244 E N -0.705 119.380 120.200 -0.191 0.000 2.446 244 E HA 0.819 5.169 4.350 -0.000 0.000 0.276 244 E C -0.727 175.584 176.600 -0.482 0.000 0.969 244 E CA -0.805 55.376 56.400 -0.365 0.000 0.800 244 E CB 1.527 30.795 29.700 -0.720 0.000 1.341 244 E HN 0.318 nan 8.360 nan 0.000 0.460 245 I N 1.847 122.176 120.570 -0.402 0.000 2.647 245 I HA 0.372 4.541 4.170 -0.000 0.000 0.295 245 I C -0.606 175.383 176.117 -0.214 0.000 1.078 245 I CA -0.872 60.220 61.300 -0.346 0.000 1.048 245 I CB 1.586 39.510 38.000 -0.128 0.000 1.239 245 I HN 0.434 nan 8.210 nan 0.000 0.421 246 F N 4.310 124.266 119.950 0.010 0.000 2.466 246 F HA 0.075 4.602 4.527 -0.000 0.000 0.363 246 F C 1.283 177.146 175.800 0.105 0.000 1.109 246 F CA -0.416 57.650 58.000 0.110 0.000 1.161 246 F CB 0.476 39.554 39.000 0.130 0.000 1.117 246 F HN 0.550 nan 8.300 nan 0.000 0.539 247 D N 2.528 123.123 120.400 0.324 0.000 2.097 247 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 247 D C 0.489 176.879 176.300 0.150 0.000 0.984 247 D CA 1.534 55.646 54.000 0.187 0.000 0.826 247 D CB 0.243 41.137 40.800 0.156 0.000 0.973 247 D HN 0.456 nan 8.370 nan 0.000 0.460 248 K N 0.007 120.507 120.400 0.166 0.000 2.422 248 K HA 0.584 4.904 4.320 -0.000 0.000 0.251 248 K C -1.209 175.443 176.600 0.087 0.000 0.933 248 K CA -0.658 55.673 56.287 0.074 0.000 0.798 248 K CB 3.664 36.174 32.500 0.017 0.000 1.238 248 K HN -0.291 nan 8.250 nan 0.000 0.428 249 V N 3.054 122.978 119.914 0.016 0.000 2.524 249 V HA 0.210 4.330 4.120 -0.000 0.000 0.297 249 V C -1.470 174.624 176.094 -0.000 0.000 1.035 249 V CA -0.921 61.397 62.300 0.030 0.000 0.867 249 V CB 1.020 32.869 31.823 0.044 0.000 1.004 249 V HN 0.627 nan 8.190 nan 0.000 0.426 250 Y N 3.625 123.897 120.300 -0.046 0.000 2.613 250 Y HA 0.273 4.823 4.550 -0.000 0.000 0.354 250 Y C 0.719 176.604 175.900 -0.026 0.000 1.063 250 Y CA -0.476 57.606 58.100 -0.030 0.000 1.384 250 Y CB 0.659 39.096 38.460 -0.039 0.000 1.199 250 Y HN 0.437 nan 8.280 nan 0.000 0.517 251 V N 4.654 124.612 119.914 0.074 0.000 2.555 251 V HA -0.183 3.937 4.120 -0.000 0.000 0.299 251 V C 0.851 176.984 176.094 0.064 0.000 1.012 251 V CA 0.283 62.619 62.300 0.060 0.000 1.180 251 V CB -0.446 31.400 31.823 0.040 0.000 0.887 251 V HN 0.900 nan 8.190 nan 0.000 0.476 252 E N 3.300 123.533 120.200 0.054 0.000 2.660 252 E HA -0.324 4.026 4.350 -0.000 0.000 0.260 252 E C 1.290 177.905 176.600 0.026 0.000 1.122 252 E CA 0.550 56.976 56.400 0.044 0.000 0.755 252 E CB -1.441 28.288 29.700 0.049 0.000 1.345 252 E HN 1.497 nan 8.360 nan 0.000 0.421 253 G N -1.530 107.287 108.800 0.029 0.000 2.179 253 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.260 253 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.260 253 G C 0.513 175.405 174.900 -0.014 0.000 0.977 253 G CA 0.462 45.550 45.100 -0.021 0.000 0.641 253 G HN 0.737 nan 8.290 nan 0.000 0.533 254 G N -0.851 107.983 108.800 0.055 0.000 2.509 254 G HA2 0.528 4.488 3.960 -0.000 0.000 0.269 254 G HA3 0.528 4.488 3.960 -0.000 0.000 0.269 254 G C 0.872 175.861 174.900 0.149 0.000 1.416 254 G CA 0.528 45.672 45.100 0.074 0.000 1.052 254 G HN 0.398 nan 8.290 nan 0.000 0.542 255 K N -1.500 118.969 120.400 0.116 0.000 2.155 255 K HA 0.064 4.383 4.320 -0.000 0.000 0.203 255 K C 0.990 177.617 176.600 0.044 0.000 1.052 255 K CA -0.175 56.183 56.287 0.118 0.000 0.948 255 K CB -0.291 32.257 32.500 0.080 0.000 0.728 255 K HN 0.192 nan 8.250 nan 0.000 0.448 256 L N 2.080 123.318 121.223 0.023 0.000 2.499 256 L HA 0.128 4.468 4.340 -0.000 0.000 0.273 256 L C -0.594 176.217 176.870 -0.099 0.000 1.195 256 L CA 0.816 55.641 54.840 -0.025 0.000 0.882 256 L CB 0.443 42.503 42.059 0.002 0.000 1.133 256 L HN 0.071 nan 8.230 nan 0.000 0.483 257 I N 5.358 125.836 120.570 -0.154 0.000 2.406 257 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 257 I C -0.107 175.938 176.117 -0.121 0.000 0.999 257 I CA -0.434 60.720 61.300 -0.243 0.000 1.124 257 I CB 1.575 39.350 38.000 -0.375 0.000 1.289 257 I HN 0.672 nan 8.210 nan 0.000 0.441 258 N N 4.674 123.326 118.700 -0.079 0.000 2.459 258 N HA 0.519 5.258 4.740 -0.000 0.000 0.288 258 N C -1.255 174.258 175.510 0.006 0.000 1.186 258 N CA -0.596 52.446 53.050 -0.015 0.000 0.917 258 N CB 1.634 40.135 38.487 0.024 0.000 1.219 258 N HN 0.551 nan 8.380 nan 0.000 0.525 259 E N 0.421 120.641 120.200 0.033 0.000 2.340 259 E HA 0.263 4.613 4.350 -0.000 0.000 0.273 259 E C -1.333 175.312 176.600 0.074 0.000 0.891 259 E CA -0.796 55.637 56.400 0.055 0.000 0.757 259 E CB 1.732 31.449 29.700 0.029 0.000 1.231 259 E HN 0.681 nan 8.360 nan 0.000 0.439 260 N N -0.088 118.670 118.700 0.096 0.000 2.726 260 N HA -0.152 4.588 4.740 -0.000 0.000 0.253 260 N C -1.347 174.215 175.510 0.086 0.000 1.059 260 N CA -0.075 53.021 53.050 0.078 0.000 0.701 260 N CB -0.765 37.749 38.487 0.046 0.000 0.899 260 N HN 0.050 nan 8.380 nan 0.000 0.548 261 V N 1.302 121.307 119.914 0.153 0.000 2.417 261 V HA 0.146 4.266 4.120 -0.000 0.000 0.291 261 V C 1.345 177.512 176.094 0.122 0.000 1.024 261 V CA -0.479 61.928 62.300 0.178 0.000 0.861 261 V CB 1.795 33.784 31.823 0.277 0.000 0.985 261 V HN 0.381 nan 8.190 nan 0.000 0.436 262 Q N 2.936 122.760 119.800 0.040 0.000 2.212 262 Q HA 0.103 4.443 4.340 -0.000 0.000 0.199 262 Q C 0.752 176.796 176.000 0.073 0.000 0.950 262 Q CA 0.871 56.648 55.803 -0.045 0.000 0.863 262 Q CB 0.603 29.318 28.738 -0.038 0.000 0.944 262 Q HN 0.587 nan 8.270 nan 0.000 0.465 263 S N 0.397 116.206 115.700 0.181 0.000 2.603 263 S HA 0.387 4.857 4.470 -0.000 0.000 0.274 263 S C -0.942 173.841 174.600 0.307 0.000 1.168 263 S CA -0.546 57.827 58.200 0.288 0.000 0.963 263 S CB 1.815 65.061 63.200 0.076 0.000 1.078 263 S HN 0.343 nan 8.310 nan 0.000 0.477 264 T N 3.077 117.874 114.554 0.405 0.000 2.912 264 T HA 0.635 4.985 4.350 -0.000 0.000 0.288 264 T C -0.192 174.654 174.700 0.243 0.000 1.030 264 T CA -0.934 61.330 62.100 0.273 0.000 1.020 264 T CB 0.804 69.803 68.868 0.218 0.000 1.056 264 T HN 0.517 nan 8.240 nan 0.000 0.480 265 I N 2.381 123.051 120.570 0.167 0.000 2.441 265 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 265 I C -0.192 175.999 176.117 0.124 0.000 1.049 265 I CA -0.787 60.599 61.300 0.143 0.000 1.381 265 I CB 0.971 39.032 38.000 0.102 0.000 1.409 265 I HN 0.470 nan 8.210 nan 0.000 0.523 266 V N 9.097 129.086 119.914 0.124 0.000 2.326 266 V HA 0.288 4.408 4.120 -0.000 0.000 0.281 266 V C -2.175 173.961 176.094 0.069 0.000 1.015 266 V CA -1.767 60.580 62.300 0.079 0.000 0.823 266 V CB 1.531 33.388 31.823 0.058 0.000 1.009 266 V HN 0.596 nan 8.190 nan 0.000 0.436 267 P HA 0.150 nan 4.420 nan 0.000 0.268 267 P C -0.113 177.214 177.300 0.045 0.000 1.208 267 P CA 0.060 63.194 63.100 0.056 0.000 0.777 267 P CB 0.555 32.291 31.700 0.060 0.000 0.875 268 A N 2.322 125.164 122.820 0.037 0.000 2.477 268 A HA 0.435 4.755 4.320 -0.000 0.000 0.246 268 A C 1.489 179.097 177.584 0.041 0.000 1.078 268 A CA 0.526 52.571 52.037 0.014 0.000 0.770 268 A CB -1.368 17.638 19.000 0.009 0.000 1.011 268 A HN 0.873 nan 8.150 nan 0.000 0.494 269 G N 1.280 110.090 108.800 0.017 0.000 2.187 269 G HA2 0.045 4.005 3.960 -0.000 0.000 0.261 269 G HA3 0.045 4.005 3.960 -0.000 0.000 0.261 269 G C 0.767 175.784 174.900 0.195 0.000 1.000 269 G CA 1.032 46.202 45.100 0.116 0.000 0.718 269 G HN 1.900 nan 8.290 nan 0.000 0.519 270 G N -1.422 107.439 108.800 0.101 0.000 3.175 270 G HA2 0.995 4.955 3.960 -0.000 0.000 0.255 270 G HA3 0.995 4.955 3.960 -0.000 0.000 0.255 270 G C -0.101 174.829 174.900 0.049 0.000 1.352 270 G CA 0.512 45.674 45.100 0.104 0.000 1.037 270 G HN 1.710 nan 8.290 nan 0.000 0.556 271 S N -2.561 113.156 115.700 0.028 0.000 2.752 271 S HA 0.892 5.362 4.470 -0.000 0.000 0.284 271 S C -0.794 173.793 174.600 -0.021 0.000 1.189 271 S CA -0.017 58.178 58.200 -0.009 0.000 0.835 271 S CB 1.490 64.679 63.200 -0.018 0.000 1.192 271 S HN 2.349 nan 8.310 nan 0.000 0.506 272 A N 0.040 122.828 122.820 -0.053 0.000 2.605 272 A HA 0.762 5.082 4.320 -0.000 0.000 0.294 272 A C -1.743 175.783 177.584 -0.097 0.000 1.062 272 A CA -0.759 51.246 52.037 -0.054 0.000 0.682 272 A CB 0.905 19.866 19.000 -0.063 0.000 1.278 272 A HN 0.904 nan 8.150 nan 0.000 0.410 273 I N 1.834 122.362 120.570 -0.070 0.000 2.418 273 I HA 0.532 4.702 4.170 -0.000 0.000 0.287 273 I C -0.447 175.629 176.117 -0.068 0.000 1.008 273 I CA -1.046 60.157 61.300 -0.161 0.000 1.104 273 I CB 1.914 39.696 38.000 -0.364 0.000 1.264 273 I HN 0.611 nan 8.210 nan 0.000 0.438 274 V N 2.219 122.029 119.914 -0.174 0.000 2.628 274 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 274 V C -0.635 175.447 176.094 -0.021 0.000 1.045 274 V CA -0.426 61.776 62.300 -0.164 0.000 0.905 274 V CB 2.008 33.481 31.823 -0.582 0.000 0.997 274 V HN 0.755 nan 8.190 nan 0.000 0.436 275 E N 3.645 123.912 120.200 0.111 0.000 2.272 275 E HA 0.761 5.111 4.350 -0.000 0.000 0.269 275 E C -1.637 175.121 176.600 0.263 0.000 0.877 275 E CA -0.471 55.965 56.400 0.060 0.000 0.755 275 E CB 2.678 32.406 29.700 0.046 0.000 1.192 275 E HN 0.830 nan 8.360 nan 0.000 0.422 276 F N -0.321 119.693 119.950 0.106 0.000 2.678 276 F HA 0.493 5.020 4.527 -0.000 0.000 0.308 276 F C -1.248 174.566 175.800 0.024 0.000 1.118 276 F CA -1.256 56.797 58.000 0.087 0.000 0.959 276 F CB 1.129 40.202 39.000 0.122 0.000 1.305 276 F HN 0.113 nan 8.300 nan 0.000 0.443 277 K N 2.331 122.850 120.400 0.198 0.000 2.213 277 K HA 0.640 4.960 4.320 -0.000 0.000 0.270 277 K C -1.577 175.105 176.600 0.137 0.000 1.002 277 K CA -0.673 55.664 56.287 0.084 0.000 0.868 277 K CB 1.709 34.243 32.500 0.057 0.000 1.093 277 K HN 0.745 nan 8.250 nan 0.000 0.454 278 V N 5.732 125.690 119.914 0.073 0.000 2.322 278 V HA 0.026 4.146 4.120 -0.000 0.000 0.258 278 V C -0.159 175.945 176.094 0.018 0.000 1.074 278 V CA -0.348 61.956 62.300 0.007 0.000 0.909 278 V CB 0.519 32.307 31.823 -0.059 0.000 1.090 278 V HN 0.861 nan 8.190 nan 0.000 0.486 279 D N 3.642 124.063 120.400 0.035 0.000 2.340 279 D HA 0.136 4.776 4.640 -0.000 0.000 0.220 279 D C 0.409 176.749 176.300 0.067 0.000 1.039 279 D CA 0.276 54.305 54.000 0.048 0.000 0.866 279 D CB 0.528 41.355 40.800 0.044 0.000 0.913 279 D HN 0.535 nan 8.370 nan 0.000 0.523 280 I N -1.996 118.636 120.570 0.104 0.000 2.692 280 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 280 I C -3.052 173.189 176.117 0.207 0.000 1.200 280 I CA -2.586 58.792 61.300 0.131 0.000 1.036 280 I CB 2.514 40.586 38.000 0.121 0.000 1.258 280 I HN -0.373 nan 8.210 nan 0.000 0.421 281 P HA 0.452 nan 4.420 nan 0.000 0.270 281 P C -0.119 177.274 177.300 0.154 0.000 1.221 281 P CA 0.551 63.746 63.100 0.159 0.000 0.788 281 P CB 0.494 32.247 31.700 0.089 0.000 0.904 282 G N 0.359 109.232 108.800 0.122 0.000 2.359 282 G HA2 0.008 3.968 3.960 -0.000 0.000 0.303 282 G HA3 0.008 3.968 3.960 -0.000 0.000 0.303 282 G C -1.754 173.076 174.900 -0.118 0.000 1.293 282 G CA -0.814 44.247 45.100 -0.064 0.000 0.964 282 G HN 0.454 nan 8.290 nan 0.000 0.531 283 N N 0.098 118.620 118.700 -0.297 0.000 2.424 283 N HA 0.567 5.307 4.740 -0.000 0.000 0.271 283 N C -1.463 173.780 175.510 -0.445 0.000 0.985 283 N CA -0.100 52.826 53.050 -0.207 0.000 0.921 283 N CB 1.302 39.721 38.487 -0.112 0.000 1.149 283 N HN 0.405 nan 8.380 nan 0.000 0.492 284 Y N -0.051 120.227 120.300 -0.036 0.000 2.335 284 Y HA 0.281 4.831 4.550 -0.000 0.000 0.338 284 Y C 1.013 176.861 175.900 -0.088 0.000 0.977 284 Y CA -0.889 57.163 58.100 -0.079 0.000 1.114 284 Y CB 1.648 40.053 38.460 -0.091 0.000 1.182 284 Y HN 0.298 nan 8.280 nan 0.000 0.463 285 T N 4.159 118.705 114.554 -0.014 0.000 2.771 285 T HA 0.645 4.995 4.350 -0.000 0.000 0.281 285 T C -0.665 173.981 174.700 -0.091 0.000 0.982 285 T CA -0.852 61.228 62.100 -0.033 0.000 0.978 285 T CB -0.009 68.847 68.868 -0.020 0.000 0.930 285 T HN 0.546 nan 8.240 nan 0.000 0.447 286 L N 4.659 125.824 121.223 -0.097 0.000 2.371 286 L HA 0.812 5.152 4.340 -0.000 0.000 0.272 286 L C 0.281 177.151 176.870 0.000 0.000 1.124 286 L CA -1.080 53.646 54.840 -0.190 0.000 0.816 286 L CB 0.734 42.647 42.059 -0.244 0.000 1.129 286 L HN 0.685 nan 8.230 nan 0.000 0.448 287 V N -1.679 118.234 119.914 -0.001 0.000 3.216 287 V HA 0.499 4.618 4.120 -0.000 0.000 0.302 287 V C -1.312 174.946 176.094 0.274 0.000 1.286 287 V CA -0.889 61.517 62.300 0.176 0.000 1.048 287 V CB 2.290 34.063 31.823 -0.082 0.000 1.081 287 V HN 0.736 nan 8.190 nan 0.000 0.442 288 D N 0.587 121.125 120.400 0.229 0.000 2.280 288 D HA 0.251 4.891 4.640 -0.000 0.000 0.243 288 D C 0.503 176.886 176.300 0.139 0.000 1.129 288 D CA 0.020 54.163 54.000 0.239 0.000 0.848 288 D CB 0.992 41.867 40.800 0.124 0.000 1.107 288 D HN 0.801 nan 8.370 nan 0.000 0.471 289 H N 2.565 121.711 119.070 0.126 0.000 2.562 289 H HA 0.037 4.593 4.556 -0.000 0.000 0.272 289 H C -0.016 175.354 175.328 0.069 0.000 1.019 289 H CA 0.358 56.447 56.048 0.068 0.000 1.160 289 H CB 0.379 30.137 29.762 -0.008 0.000 1.334 289 H HN 0.156 nan 8.280 nan 0.000 0.611 290 S N 1.924 117.741 115.700 0.195 0.000 4.087 290 S HA 0.042 4.511 4.470 -0.000 0.000 0.213 290 S C 1.751 176.440 174.600 0.148 0.000 1.415 290 S CA -0.447 57.859 58.200 0.177 0.000 0.893 290 S CB -0.416 62.868 63.200 0.139 0.000 1.529 290 S HN 0.312 nan 8.310 nan 0.000 0.457 291 I N 1.469 122.113 120.570 0.125 0.000 2.247 291 I HA -0.299 3.871 4.170 -0.000 0.000 0.249 291 I C 1.600 177.720 176.117 0.005 0.000 1.027 291 I CA 1.947 63.260 61.300 0.022 0.000 1.316 291 I CB -0.900 37.088 38.000 -0.020 0.000 1.007 291 I HN 0.521 nan 8.210 nan 0.000 0.430 292 F N 0.436 120.428 119.950 0.070 0.000 2.451 292 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 292 F C 2.504 178.308 175.800 0.006 0.000 1.101 292 F CA 0.834 58.868 58.000 0.056 0.000 1.436 292 F CB -0.399 38.618 39.000 0.028 0.000 1.074 292 F HN 0.087 nan 8.300 nan 0.000 0.553 293 R N -0.232 120.336 120.500 0.113 0.000 2.090 293 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 293 R C 2.457 178.700 176.300 -0.096 0.000 1.110 293 R CA 1.080 57.182 56.100 0.003 0.000 0.973 293 R CB -0.631 29.660 30.300 -0.014 0.000 0.869 293 R HN 0.250 nan 8.270 nan 0.000 0.440 294 A N 0.672 123.399 122.820 -0.155 0.000 1.855 294 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 294 A C 1.690 178.975 177.584 -0.499 0.000 1.191 294 A CA 1.122 52.938 52.037 -0.370 0.000 0.613 294 A CB -0.478 18.209 19.000 -0.522 0.000 0.829 294 A HN 0.241 nan 8.150 nan 0.000 0.442 295 F N -0.272 119.608 119.950 -0.116 0.000 2.789 295 F HA 0.146 4.673 4.527 -0.000 0.000 0.300 295 F C 1.929 177.681 175.800 -0.079 0.000 1.132 295 F CA 0.461 58.392 58.000 -0.114 0.000 1.404 295 F CB 0.212 39.103 39.000 -0.182 0.000 1.114 295 F HN 0.248 nan 8.300 nan 0.000 0.584 296 N N -0.683 118.051 118.700 0.057 0.000 2.297 296 N HA 0.082 4.822 4.740 -0.000 0.000 0.208 296 N C 1.082 176.573 175.510 -0.032 0.000 1.176 296 N CA 0.280 53.362 53.050 0.053 0.000 0.882 296 N CB 0.458 39.037 38.487 0.154 0.000 1.134 296 N HN 0.250 nan 8.380 nan 0.000 0.489 297 K N 0.053 120.416 120.400 -0.061 0.000 2.402 297 K HA 0.241 4.561 4.320 -0.000 0.000 0.204 297 K C 0.592 177.138 176.600 -0.090 0.000 1.056 297 K CA 0.286 56.498 56.287 -0.125 0.000 1.069 297 K CB 1.635 34.066 32.500 -0.114 0.000 0.888 297 K HN 0.140 nan 8.250 nan 0.000 0.546 298 G N 1.333 110.080 108.800 -0.088 0.000 2.179 298 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 298 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 298 G C 0.367 175.167 174.900 -0.167 0.000 0.990 298 G CA -0.058 44.998 45.100 -0.074 0.000 0.646 298 G HN 0.305 nan 8.290 nan 0.000 0.517 299 A N 0.455 123.111 122.820 -0.272 0.000 3.048 299 A HA 0.657 4.977 4.320 -0.000 0.000 0.264 299 A C 0.237 177.686 177.584 -0.225 0.000 1.796 299 A CA 0.679 52.398 52.037 -0.530 0.000 1.445 299 A CB -0.327 18.373 19.000 -0.501 0.000 1.074 299 A HN 1.314 nan 8.150 nan 0.000 0.621 300 L N 1.079 122.291 121.223 -0.019 0.000 2.439 300 L HA 0.748 5.088 4.340 -0.000 0.000 0.270 300 L C 0.033 177.039 176.870 0.226 0.000 0.972 300 L CA -0.398 54.489 54.840 0.079 0.000 0.836 300 L CB 1.897 43.852 42.059 -0.172 0.000 1.255 300 L HN 0.457 nan 8.230 nan 0.000 0.404 301 G N 3.139 112.071 108.800 0.219 0.000 2.714 301 G HA2 0.683 4.643 3.960 -0.000 0.000 0.292 301 G HA3 0.683 4.643 3.960 -0.000 0.000 0.292 301 G C -1.796 173.112 174.900 0.014 0.000 1.308 301 G CA -0.448 44.715 45.100 0.106 0.000 0.964 301 G HN 0.531 nan 8.290 nan 0.000 0.484 302 Q N -0.749 119.045 119.800 -0.011 0.000 2.331 302 Q HA 0.489 4.829 4.340 -0.000 0.000 0.272 302 Q C -1.761 174.217 176.000 -0.036 0.000 1.062 302 Q CA -0.854 54.942 55.803 -0.012 0.000 0.806 302 Q CB 3.081 31.820 28.738 0.001 0.000 1.312 302 Q HN 0.364 nan 8.270 nan 0.000 0.431 303 L N 2.234 123.466 121.223 0.016 0.000 2.345 303 L HA 0.435 4.775 4.340 -0.000 0.000 0.274 303 L C -1.404 175.548 176.870 0.136 0.000 0.999 303 L CA -0.215 54.638 54.840 0.021 0.000 0.849 303 L CB 1.118 43.214 42.059 0.062 0.000 1.220 303 L HN 0.411 nan 8.230 nan 0.000 0.422 304 K N 4.160 124.613 120.400 0.087 0.000 2.227 304 K HA 0.624 4.943 4.320 -0.000 0.000 0.280 304 K C -1.072 175.615 176.600 0.144 0.000 1.041 304 K CA -0.554 55.800 56.287 0.111 0.000 0.905 304 K CB 1.762 34.299 32.500 0.062 0.000 1.068 304 K HN 0.415 nan 8.250 nan 0.000 0.470 305 V N 3.459 123.492 119.914 0.199 0.000 2.384 305 V HA 0.224 4.344 4.120 -0.000 0.000 0.287 305 V C 0.079 176.253 176.094 0.133 0.000 1.020 305 V CA -0.771 61.639 62.300 0.183 0.000 0.850 305 V CB 1.321 33.300 31.823 0.259 0.000 0.987 305 V HN 0.765 nan 8.190 nan 0.000 0.436 306 E N 2.133 122.392 120.200 0.098 0.000 2.700 306 E HA 0.819 5.169 4.350 -0.000 0.000 0.253 306 E C 0.493 177.134 176.600 0.068 0.000 1.175 306 E CA 0.089 56.533 56.400 0.073 0.000 1.010 306 E CB 1.652 31.387 29.700 0.059 0.000 1.284 306 E HN 1.001 nan 8.360 nan 0.000 0.557 307 G N -0.551 108.281 108.800 0.052 0.000 2.396 307 G HA2 0.208 4.168 3.960 -0.000 0.000 0.254 307 G HA3 0.208 4.168 3.960 -0.000 0.000 0.254 307 G C -1.444 173.481 174.900 0.041 0.000 1.248 307 G CA -0.491 44.636 45.100 0.046 0.000 1.033 307 G HN 0.698 nan 8.290 nan 0.000 0.502 308 A N -0.471 122.372 122.820 0.038 0.000 2.342 308 A HA 0.792 5.112 4.320 -0.000 0.000 0.323 308 A C 0.180 177.785 177.584 0.036 0.000 1.125 308 A CA 0.491 52.548 52.037 0.033 0.000 0.785 308 A CB 1.345 20.360 19.000 0.026 0.000 1.221 308 A HN 1.085 nan 8.150 nan 0.000 0.463 309 E N 1.305 121.524 120.200 0.032 0.000 2.442 309 E HA 0.006 4.356 4.350 -0.000 0.000 0.262 309 E C -0.648 175.969 176.600 0.028 0.000 1.004 309 E CA 0.118 56.536 56.400 0.031 0.000 0.928 309 E CB 0.339 30.053 29.700 0.023 0.000 0.937 309 E HN 0.546 nan 8.360 nan 0.000 0.446 310 N N 4.905 123.622 118.700 0.030 0.000 2.577 310 N HA 0.225 4.965 4.740 -0.000 0.000 0.275 310 N C -2.435 173.088 175.510 0.023 0.000 1.091 310 N CA -1.858 51.208 53.050 0.025 0.000 0.843 310 N CB 1.606 40.110 38.487 0.028 0.000 1.295 310 N HN 0.240 nan 8.380 nan 0.000 0.530 311 P HA -0.024 nan 4.420 nan 0.000 0.225 311 P C 0.683 177.990 177.300 0.013 0.000 1.148 311 P CA 0.935 64.042 63.100 0.013 0.000 0.779 311 P CB 0.538 32.244 31.700 0.009 0.000 0.780 312 E N -0.751 119.458 120.200 0.014 0.000 2.153 312 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 312 E C 1.771 178.380 176.600 0.015 0.000 0.988 312 E CA 0.868 57.276 56.400 0.013 0.000 0.811 312 E CB -0.306 29.403 29.700 0.014 0.000 0.746 312 E HN 0.340 nan 8.360 nan 0.000 0.466 313 I N -0.496 120.086 120.570 0.020 0.000 2.585 313 I HA 0.028 4.198 4.170 -0.000 0.000 0.254 313 I C 1.249 177.378 176.117 0.021 0.000 1.129 313 I CA 0.457 61.771 61.300 0.023 0.000 1.455 313 I CB 0.367 38.386 38.000 0.033 0.000 1.111 313 I HN 0.084 nan 8.210 nan 0.000 0.433 314 M N 0.000 119.611 119.600 0.019 0.000 2.572 314 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 314 M CA 0.000 55.307 55.300 0.012 0.000 0.988 314 M CB 0.000 32.608 32.600 0.013 0.000 1.302 314 M HN 0.000 nan 8.290 nan 0.000 0.411