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_E 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 0.000 176.585 176.600 -0.024 0.000 1.382 13 E CA 0.000 56.385 56.400 -0.024 0.000 0.976 13 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 14 L N -0.064 121.149 121.223 -0.017 0.000 1.712 14 L HA -0.181 4.159 4.340 0.000 0.000 0.402 14 L C -2.022 174.847 176.870 -0.001 0.000 1.004 14 L CA 0.354 55.191 54.840 -0.005 0.000 1.208 14 L CB -0.365 41.680 42.059 -0.023 0.000 0.528 14 L HN 0.302 nan 8.230 nan 0.000 0.369 15 P HA 0.239 nan 4.420 nan 0.000 0.271 15 P C -0.631 176.678 177.300 0.015 0.000 1.216 15 P CA -0.346 62.775 63.100 0.034 0.000 0.771 15 P CB 0.977 32.739 31.700 0.103 0.000 0.864 16 V N 5.422 125.333 119.914 -0.006 0.000 2.383 16 V HA 0.350 4.470 4.120 0.000 0.000 0.275 16 V C 0.365 176.444 176.094 -0.025 0.000 1.036 16 V CA -0.193 62.090 62.300 -0.028 0.000 0.889 16 V CB 0.617 32.419 31.823 -0.034 0.000 0.985 16 V HN 0.398 nan 8.190 nan 0.000 0.459 17 I N 3.666 124.210 120.570 -0.043 0.000 2.498 17 I HA 0.399 4.569 4.170 0.000 0.000 0.290 17 I C -0.635 175.446 176.117 -0.060 0.000 1.032 17 I CA -0.711 60.563 61.300 -0.044 0.000 1.073 17 I CB 2.171 40.141 38.000 -0.050 0.000 1.251 17 I HN 0.473 nan 8.210 nan 0.000 0.426 18 D N 5.678 126.049 120.400 -0.048 0.000 2.317 18 D HA 0.334 4.974 4.640 0.000 0.000 0.252 18 D C 0.228 176.492 176.300 -0.059 0.000 1.174 18 D CA 0.072 54.042 54.000 -0.051 0.000 0.866 18 D CB 1.822 42.601 40.800 -0.035 0.000 1.127 18 D HN 0.585 nan 8.370 nan 0.000 0.467 19 A N 2.341 125.118 122.820 -0.072 0.000 2.386 19 A HA 0.295 4.615 4.320 0.000 0.000 0.246 19 A C 0.023 177.569 177.584 -0.064 0.000 1.089 19 A CA -0.348 51.641 52.037 -0.080 0.000 0.790 19 A CB 0.657 19.598 19.000 -0.098 0.000 1.042 19 A HN 0.391 nan 8.150 nan 0.000 0.497 20 V N 1.903 121.776 119.914 -0.068 0.000 2.326 20 V HA 0.444 4.564 4.120 0.000 0.000 0.281 20 V C 0.290 176.343 176.094 -0.068 0.000 1.015 20 V CA 0.050 62.316 62.300 -0.056 0.000 0.823 20 V CB 1.164 32.957 31.823 -0.050 0.000 1.009 20 V HN 1.091 nan 8.190 nan 0.000 0.436 21 T N 1.145 115.661 114.554 -0.063 0.000 2.824 21 T HA 0.712 5.062 4.350 0.000 0.000 0.280 21 T C -0.065 174.590 174.700 -0.074 0.000 0.995 21 T CA -0.591 61.464 62.100 -0.076 0.000 1.009 21 T CB 1.636 70.463 68.868 -0.069 0.000 0.955 21 T HN 0.659 nan 8.240 nan 0.000 0.452 22 T N 0.395 114.908 114.554 -0.068 0.000 2.888 22 T HA 0.459 4.809 4.350 0.000 0.000 0.284 22 T C -0.207 174.511 174.700 0.029 0.000 1.017 22 T CA -0.925 61.169 62.100 -0.011 0.000 1.022 22 T CB 0.861 69.748 68.868 0.031 0.000 1.013 22 T HN 0.685 nan 8.240 nan 0.000 0.465 23 H N 0.711 119.878 119.070 0.162 0.000 2.607 23 H HA 0.525 5.081 4.556 0.000 0.000 0.367 23 H C 0.588 176.065 175.328 0.249 0.000 1.181 23 H CA 0.029 56.191 56.048 0.190 0.000 1.402 23 H CB 1.092 30.924 29.762 0.117 0.000 1.474 23 H HN 0.982 nan 8.280 nan 0.000 0.596 24 A N 3.054 126.079 122.820 0.342 0.000 2.354 24 A HA 0.266 4.586 4.320 0.000 0.000 0.269 24 A C -1.393 176.290 177.584 0.165 0.000 1.109 24 A CA -1.205 50.950 52.037 0.198 0.000 0.800 24 A CB 0.171 18.994 19.000 -0.295 0.000 1.045 24 A HN 0.527 nan 8.150 nan 0.000 0.489 25 P HA -0.028 nan 4.420 nan 0.000 0.226 25 P C -0.032 177.501 177.300 0.390 0.000 1.153 25 P CA 0.761 64.044 63.100 0.305 0.000 0.777 25 P CB 0.165 32.035 31.700 0.283 0.000 0.794 26 E N -0.170 120.214 120.200 0.307 0.000 2.354 26 E HA 0.266 4.616 4.350 0.000 0.000 0.269 26 E C -0.474 176.228 176.600 0.169 0.000 1.036 26 E CA -0.432 56.094 56.400 0.210 0.000 0.876 26 E CB 1.053 30.845 29.700 0.153 0.000 1.009 26 E HN -0.156 nan 8.360 nan 0.000 0.416 27 V N 4.012 123.959 119.914 0.055 0.000 2.628 27 V HA 0.291 4.411 4.120 0.000 0.000 0.306 27 V C -2.156 173.889 176.094 -0.081 0.000 1.045 27 V CA -2.059 60.209 62.300 -0.053 0.000 0.905 27 V CB 1.582 33.386 31.823 -0.032 0.000 0.997 27 V HN 0.605 nan 8.190 nan 0.000 0.436 28 P HA 0.259 nan 4.420 nan 0.000 0.272 28 P C -2.664 174.577 177.300 -0.098 0.000 1.240 28 P CA -1.099 61.937 63.100 -0.108 0.000 0.791 28 P CB -0.195 31.424 31.700 -0.135 0.000 0.978 29 P HA 0.068 nan 4.420 nan 0.000 0.266 29 P C -0.532 176.722 177.300 -0.077 0.000 1.195 29 P CA 0.256 63.316 63.100 -0.066 0.000 0.768 29 P CB 0.178 31.846 31.700 -0.055 0.000 0.838 30 A N 4.102 126.883 122.820 -0.065 0.000 2.520 30 A HA 0.123 4.443 4.320 0.000 0.000 0.235 30 A C 0.469 178.011 177.584 -0.071 0.000 1.065 30 A CA -0.134 51.865 52.037 -0.064 0.000 0.764 30 A CB -0.432 18.542 19.000 -0.044 0.000 1.002 30 A HN 0.450 nan 8.150 nan 0.000 0.502 31 I N 1.901 122.422 120.570 -0.082 0.000 2.578 31 I HA 0.088 4.258 4.170 0.000 0.000 0.286 31 I C 1.060 177.126 176.117 -0.085 0.000 1.126 31 I CA 1.105 62.346 61.300 -0.098 0.000 1.380 31 I CB -0.638 37.292 38.000 -0.116 0.000 1.408 31 I HN 0.785 nan 8.210 nan 0.000 0.532 32 D N 7.863 128.215 120.400 -0.080 0.000 3.071 32 D HA 0.398 5.038 4.640 0.000 0.000 0.259 32 D C 0.560 176.822 176.300 -0.063 0.000 1.331 32 D CA -0.572 53.394 54.000 -0.056 0.000 0.861 32 D CB 0.146 40.925 40.800 -0.034 0.000 1.059 32 D HN 0.643 nan 8.370 nan 0.000 0.486 33 R N -0.559 119.866 120.500 -0.124 0.000 2.668 33 R HA 0.586 4.926 4.340 0.000 0.000 0.272 33 R C -1.634 174.543 176.300 -0.204 0.000 1.019 33 R CA -0.831 55.148 56.100 -0.200 0.000 0.894 33 R CB 1.466 31.450 30.300 -0.527 0.000 1.228 33 R HN 0.020 nan 8.270 nan 0.000 0.460 34 D N 1.258 121.608 120.400 -0.083 0.000 2.891 34 D HA 0.138 4.778 4.640 0.000 0.000 0.312 34 D C -0.869 175.478 176.300 0.078 0.000 1.354 34 D CA -0.327 53.664 54.000 -0.016 0.000 0.838 34 D CB -0.087 40.739 40.800 0.044 0.000 1.117 34 D HN 0.582 nan 8.370 nan 0.000 0.473 35 Y N -3.014 117.267 120.300 -0.031 0.000 2.544 35 Y HA 0.715 5.265 4.550 -0.000 0.000 0.342 35 Y C -3.114 172.760 175.900 -0.044 0.000 1.062 35 Y CA -2.732 55.347 58.100 -0.034 0.000 1.023 35 Y CB 0.355 38.795 38.460 -0.033 0.000 1.308 35 Y HN -0.327 nan 8.280 nan 0.000 0.457 36 P HA 0.512 nan 4.420 nan 0.000 0.272 36 P C -0.911 176.398 177.300 0.015 0.000 1.223 36 P CA 0.135 63.223 63.100 -0.021 0.000 0.784 36 P CB 1.062 32.762 31.700 -0.001 0.000 0.923 37 A N 1.504 124.281 122.820 -0.071 0.000 2.602 37 A HA 0.614 4.934 4.320 0.000 0.000 0.290 37 A C -1.194 176.327 177.584 -0.106 0.000 1.114 37 A CA -0.725 51.281 52.037 -0.051 0.000 0.683 37 A CB 1.291 20.245 19.000 -0.077 0.000 1.281 37 A HN 0.441 nan 8.150 nan 0.000 0.416 38 K N 1.341 121.683 120.400 -0.097 0.000 2.292 38 K HA 0.554 4.874 4.320 0.000 0.000 0.270 38 K C -1.414 175.097 176.600 -0.148 0.000 1.062 38 K CA -0.278 55.924 56.287 -0.141 0.000 0.916 38 K CB 0.792 33.224 32.500 -0.114 0.000 1.166 38 K HN 0.408 nan 8.250 nan 0.000 0.458 39 V N 5.765 125.558 119.914 -0.201 0.000 2.385 39 V HA 0.280 4.400 4.120 0.000 0.000 0.269 39 V C 0.164 176.144 176.094 -0.191 0.000 1.043 39 V CA -0.662 61.526 62.300 -0.187 0.000 0.906 39 V CB 0.922 32.618 31.823 -0.211 0.000 0.995 39 V HN 0.738 nan 8.190 nan 0.000 0.467 40 R N 3.606 124.025 120.500 -0.135 0.000 2.234 40 R HA 0.604 4.944 4.340 0.000 0.000 0.324 40 R C -0.963 175.280 176.300 -0.094 0.000 1.054 40 R CA -0.301 55.733 56.100 -0.110 0.000 0.912 40 R CB 1.426 31.682 30.300 -0.073 0.000 1.030 40 R HN 0.528 nan 8.270 nan 0.000 0.455 41 V N 3.819 123.682 119.914 -0.086 0.000 2.540 41 V HA 0.322 4.442 4.120 0.000 0.000 0.302 41 V C -0.306 175.785 176.094 -0.005 0.000 1.035 41 V CA -0.905 61.362 62.300 -0.055 0.000 0.873 41 V CB 2.043 33.825 31.823 -0.069 0.000 0.992 41 V HN 0.666 nan 8.190 nan 0.000 0.428 42 K N 5.294 125.692 120.400 -0.003 0.000 2.274 42 K HA 0.734 5.054 4.320 0.000 0.000 0.262 42 K C -1.033 175.571 176.600 0.007 0.000 0.961 42 K CA -0.408 55.886 56.287 0.013 0.000 0.833 42 K CB 1.831 34.332 32.500 0.002 0.000 1.102 42 K HN 0.570 nan 8.250 nan 0.000 0.436 43 M N 2.072 121.676 119.600 0.006 0.000 2.395 43 M HA 0.298 4.778 4.480 0.000 0.000 0.307 43 M C -0.881 175.316 176.300 -0.170 0.000 1.091 43 M CA -0.624 54.653 55.300 -0.038 0.000 0.919 43 M CB 2.523 35.123 32.600 0.001 0.000 1.662 43 M HN 0.560 nan 8.290 nan 0.000 0.440 44 E N 1.897 122.025 120.200 -0.120 0.000 2.248 44 E HA 0.467 4.817 4.350 0.000 0.000 0.267 44 E C -1.222 175.294 176.600 -0.141 0.000 0.877 44 E CA -0.549 55.742 56.400 -0.182 0.000 0.759 44 E CB 1.987 31.638 29.700 -0.082 0.000 1.182 44 E HN 0.698 nan 8.360 nan 0.000 0.418 45 T N 0.725 115.127 114.554 -0.253 0.000 2.749 45 T HA 0.498 4.848 4.350 0.000 0.000 0.287 45 T C -0.403 174.183 174.700 -0.190 0.000 0.970 45 T CA -0.761 61.191 62.100 -0.245 0.000 0.980 45 T CB 1.169 69.822 68.868 -0.359 0.000 0.924 45 T HN 0.224 nan 8.240 nan 0.000 0.456 46 V N 2.377 122.201 119.914 -0.150 0.000 2.709 46 V HA 0.576 4.696 4.120 0.000 0.000 0.308 46 V C -0.926 175.130 176.094 -0.063 0.000 1.062 46 V CA -0.846 61.401 62.300 -0.088 0.000 0.901 46 V CB 1.947 33.750 31.823 -0.034 0.000 1.003 46 V HN 1.000 nan 8.190 nan 0.000 0.425 47 E N 5.396 125.571 120.200 -0.043 0.000 2.200 47 E HA 0.621 4.971 4.350 0.000 0.000 0.283 47 E C -0.989 175.668 176.600 0.094 0.000 1.015 47 E CA -0.597 55.834 56.400 0.053 0.000 0.819 47 E CB 1.476 31.162 29.700 -0.023 0.000 1.081 47 E HN 0.775 nan 8.360 nan 0.000 0.397 48 K N 0.229 120.727 120.400 0.163 0.000 2.562 48 K HA 0.412 4.732 4.320 0.000 0.000 0.267 48 K C -1.101 175.614 176.600 0.192 0.000 0.938 48 K CA -0.890 55.477 56.287 0.133 0.000 0.840 48 K CB 1.451 34.003 32.500 0.088 0.000 1.390 48 K HN 0.112 nan 8.250 nan 0.000 0.428 49 T N 3.126 117.763 114.554 0.139 0.000 2.817 49 T HA 0.459 4.809 4.350 0.000 0.000 0.293 49 T C -0.244 174.565 174.700 0.182 0.000 0.964 49 T CA -0.319 61.873 62.100 0.154 0.000 1.085 49 T CB 0.191 69.104 68.868 0.076 0.000 0.921 49 T HN 0.456 nan 8.240 nan 0.000 0.502 50 M N 1.658 121.445 119.600 0.311 0.000 2.716 50 M HA 0.451 4.931 4.480 0.000 0.000 0.278 50 M C -0.452 176.012 176.300 0.274 0.000 1.281 50 M CA -1.071 54.370 55.300 0.235 0.000 0.814 50 M CB 2.441 35.135 32.600 0.158 0.000 1.719 50 M HN 0.312 nan 8.290 nan 0.000 0.457 51 K N 1.071 121.547 120.400 0.126 0.000 2.258 51 K HA 0.224 4.544 4.320 0.000 0.000 0.284 51 K C 0.376 177.079 176.600 0.171 0.000 1.051 51 K CA -0.198 56.141 56.287 0.087 0.000 0.923 51 K CB 1.064 33.554 32.500 -0.017 0.000 1.046 51 K HN 0.592 nan 8.250 nan 0.000 0.474 52 M N 2.760 122.409 119.600 0.081 0.000 2.325 52 M HA 0.120 4.600 4.480 0.000 0.000 0.265 52 M C -0.243 175.985 176.300 -0.120 0.000 1.094 52 M CA 1.453 56.701 55.300 -0.088 0.000 1.161 52 M CB 0.146 32.446 32.600 -0.500 0.000 1.358 52 M HN 0.681 nan 8.290 nan 0.000 0.446 53 D N -1.123 119.230 120.400 -0.077 0.000 2.677 53 D HA 0.145 4.785 4.640 0.000 0.000 0.298 53 D C -1.660 174.651 176.300 0.019 0.000 1.250 53 D CA -0.492 53.512 54.000 0.006 0.000 0.888 53 D CB 0.914 41.776 40.800 0.103 0.000 1.397 53 D HN 0.172 nan 8.370 nan 0.000 0.461 54 D N -0.241 120.179 120.400 0.034 0.000 2.472 54 D HA 0.270 4.910 4.640 0.000 0.000 0.248 54 D C 0.934 177.252 176.300 0.031 0.000 1.174 54 D CA 1.528 55.543 54.000 0.025 0.000 0.883 54 D CB 0.327 41.143 40.800 0.026 0.000 1.149 54 D HN 0.652 nan 8.370 nan 0.000 0.488 55 G N 2.756 111.569 108.800 0.021 0.000 2.189 55 G HA2 -0.254 3.706 3.960 0.000 0.000 0.267 55 G HA3 -0.254 3.706 3.960 0.000 0.000 0.267 55 G C 0.262 175.181 174.900 0.031 0.000 0.975 55 G CA 0.449 45.564 45.100 0.025 0.000 0.644 55 G HN 0.545 nan 8.290 nan 0.000 0.537 56 V N 0.833 120.764 119.914 0.029 0.000 2.384 56 V HA 0.574 4.694 4.120 0.000 0.000 0.287 56 V C 0.122 176.222 176.094 0.010 0.000 1.020 56 V CA -0.754 61.559 62.300 0.023 0.000 0.850 56 V CB 1.669 33.504 31.823 0.021 0.000 0.987 56 V HN 0.378 nan 8.190 nan 0.000 0.436 57 E N 3.049 123.266 120.200 0.027 0.000 2.221 57 E HA 0.631 4.981 4.350 0.000 0.000 0.268 57 E C -1.767 174.870 176.600 0.062 0.000 0.933 57 E CA -0.765 55.667 56.400 0.053 0.000 0.809 57 E CB 2.943 32.669 29.700 0.044 0.000 1.190 57 E HN 0.626 nan 8.360 nan 0.000 0.406 58 Y N 0.532 120.760 120.300 -0.120 0.000 2.504 58 Y HA 0.350 4.900 4.550 -0.000 0.000 0.344 58 Y C -1.101 174.653 175.900 -0.244 0.000 1.023 58 Y CA -1.123 56.794 58.100 -0.305 0.000 1.020 58 Y CB 1.581 39.616 38.460 -0.709 0.000 1.282 58 Y HN 0.356 nan 8.280 nan 0.000 0.454 59 R N 4.527 124.596 120.500 -0.719 0.000 2.419 59 R HA 0.297 4.637 4.340 0.000 0.000 0.305 59 R C -1.960 174.135 176.300 -0.342 0.000 1.242 59 R CA -0.099 55.790 56.100 -0.352 0.000 1.105 59 R CB -0.871 29.263 30.300 -0.277 0.000 1.116 59 R HN 0.547 nan 8.270 nan 0.000 0.523 60 Y N 2.308 122.649 120.300 0.069 0.000 2.304 60 Y HA 0.254 4.804 4.550 0.000 0.000 0.327 60 Y C 0.016 176.074 175.900 0.263 0.000 1.209 60 Y CA -0.016 58.192 58.100 0.179 0.000 1.299 60 Y CB 0.744 39.315 38.460 0.185 0.000 1.249 60 Y HN 0.366 nan 8.280 nan 0.000 0.519 61 W N 2.400 123.761 121.300 0.103 0.000 2.361 61 W HA 0.462 5.122 4.660 -0.000 0.000 0.314 61 W C -0.283 176.130 176.519 -0.175 0.000 1.041 61 W CA -1.496 55.791 57.345 -0.097 0.000 1.241 61 W CB 1.224 30.590 29.460 -0.158 0.000 1.279 61 W HN 0.472 nan 8.180 nan 0.000 0.436 62 T N -0.460 114.080 114.554 -0.023 0.000 2.926 62 T HA 0.731 5.081 4.350 0.000 0.000 0.289 62 T C -1.123 173.458 174.700 -0.198 0.000 1.054 62 T CA -0.629 61.409 62.100 -0.103 0.000 1.015 62 T CB 1.744 70.622 68.868 0.017 0.000 1.167 62 T HN -0.057 nan 8.240 nan 0.000 0.526 63 F N 1.855 121.830 119.950 0.042 0.000 2.361 63 F HA 0.375 4.902 4.527 -0.000 0.000 0.364 63 F C 0.719 176.574 175.800 0.091 0.000 1.120 63 F CA -0.844 57.199 58.000 0.072 0.000 1.102 63 F CB 0.238 39.368 39.000 0.217 0.000 1.183 63 F HN 0.766 nan 8.300 nan 0.000 0.476 64 D N 2.724 123.260 120.400 0.226 0.000 2.870 64 D HA -0.195 4.445 4.640 0.000 0.000 0.228 64 D C 1.321 177.767 176.300 0.244 0.000 1.147 64 D CA 1.315 55.437 54.000 0.203 0.000 0.757 64 D CB -1.051 39.867 40.800 0.197 0.000 1.091 64 D HN 1.018 nan 8.370 nan 0.000 0.429 65 G N -0.610 108.272 108.800 0.138 0.000 2.217 65 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 65 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 65 G C 0.014 174.932 174.900 0.031 0.000 0.990 65 G CA 0.613 45.756 45.100 0.072 0.000 0.627 65 G HN 0.571 nan 8.290 nan 0.000 0.522 66 D N -1.536 118.918 120.400 0.090 0.000 2.692 66 D HA 0.588 5.228 4.640 0.000 0.000 0.303 66 D C -0.841 175.470 176.300 0.019 0.000 1.278 66 D CA -0.038 53.972 54.000 0.018 0.000 0.852 66 D CB 1.793 42.605 40.800 0.020 0.000 1.375 66 D HN 0.397 nan 8.370 nan 0.000 0.453 67 V N 2.730 122.595 119.914 -0.082 0.000 2.487 67 V HA 0.480 4.600 4.120 0.000 0.000 0.298 67 V C -1.951 174.110 176.094 -0.055 0.000 1.028 67 V CA -1.210 61.020 62.300 -0.117 0.000 0.860 67 V CB 1.673 33.370 31.823 -0.210 0.000 0.991 67 V HN 0.402 nan 8.190 nan 0.000 0.427 68 P HA 0.300 nan 4.420 nan 0.000 0.293 68 P C 0.253 177.644 177.300 0.152 0.000 1.304 68 P CA -0.099 63.011 63.100 0.016 0.000 0.767 68 P CB 1.049 32.776 31.700 0.045 0.000 1.247 69 G N -0.019 108.935 108.800 0.258 0.000 2.683 69 G HA2 0.165 4.125 3.960 0.000 0.000 0.260 69 G HA3 0.165 4.125 3.960 0.000 0.000 0.260 69 G C -0.099 175.036 174.900 0.392 0.000 1.238 69 G CA -0.662 44.679 45.100 0.401 0.000 0.934 69 G HN 0.395 nan 8.290 nan 0.000 0.534 70 R N -0.618 120.037 120.500 0.259 0.000 2.590 70 R HA 0.148 4.488 4.340 0.000 0.000 0.274 70 R C 0.573 176.984 176.300 0.185 0.000 1.061 70 R CA -0.157 56.014 56.100 0.118 0.000 1.081 70 R CB 0.703 30.936 30.300 -0.111 0.000 0.984 70 R HN 0.537 nan 8.270 nan 0.000 0.448 71 M N 3.838 123.426 119.600 -0.019 0.000 2.217 71 M HA 0.236 4.716 4.480 0.000 0.000 0.354 71 M C -0.917 175.288 176.300 -0.157 0.000 1.225 71 M CA 0.177 55.282 55.300 -0.325 0.000 1.137 71 M CB 0.547 32.566 32.600 -0.967 0.000 1.576 71 M HN 0.479 nan 8.290 nan 0.000 0.461 72 I N 4.577 125.099 120.570 -0.079 0.000 2.460 72 I HA 0.488 4.658 4.170 0.000 0.000 0.298 72 I C -0.269 175.769 176.117 -0.131 0.000 0.989 72 I CA -0.668 60.585 61.300 -0.079 0.000 1.173 72 I CB 1.789 39.774 38.000 -0.024 0.000 1.338 72 I HN 0.683 nan 8.210 nan 0.000 0.456 73 R N 5.751 126.163 120.500 -0.147 0.000 2.483 73 R HA 0.701 5.041 4.340 0.000 0.000 0.303 73 R C -1.367 174.847 176.300 -0.143 0.000 0.987 73 R CA -0.463 55.538 56.100 -0.166 0.000 0.881 73 R CB 1.646 31.827 30.300 -0.199 0.000 1.177 73 R HN 0.597 nan 8.270 nan 0.000 0.451 74 V N 0.438 120.276 119.914 -0.128 0.000 3.156 74 V HA 0.703 4.823 4.120 0.000 0.000 0.311 74 V C -0.871 175.154 176.094 -0.115 0.000 1.208 74 V CA -1.273 60.944 62.300 -0.138 0.000 1.063 74 V CB 1.886 33.609 31.823 -0.166 0.000 1.098 74 V HN 0.765 nan 8.190 nan 0.000 0.452 75 R N 0.419 120.843 120.500 -0.127 0.000 2.532 75 R HA 0.418 4.758 4.340 0.000 0.000 0.295 75 R C 0.031 176.281 176.300 -0.083 0.000 0.968 75 R CA -0.498 55.539 56.100 -0.104 0.000 0.916 75 R CB 1.491 31.709 30.300 -0.136 0.000 1.124 75 R HN 1.020 nan 8.270 nan 0.000 0.463 76 E N 2.141 122.315 120.200 -0.045 0.000 2.558 76 E HA -0.031 4.319 4.350 0.000 0.000 0.255 76 E C 0.248 176.822 176.600 -0.044 0.000 0.968 76 E CA 1.526 57.913 56.400 -0.022 0.000 0.939 76 E CB 0.203 29.905 29.700 0.004 0.000 0.921 76 E HN 0.876 nan 8.360 nan 0.000 0.477 77 G N 4.032 112.803 108.800 -0.049 0.000 2.213 77 G HA2 -0.207 3.753 3.960 0.000 0.000 0.226 77 G HA3 -0.207 3.753 3.960 0.000 0.000 0.226 77 G C -0.090 174.754 174.900 -0.094 0.000 0.992 77 G CA 0.071 45.137 45.100 -0.057 0.000 0.632 77 G HN 0.640 nan 8.290 nan 0.000 0.511 78 D N 0.949 121.271 120.400 -0.129 0.000 2.357 78 D HA 0.523 5.163 4.640 0.000 0.000 0.242 78 D C 0.394 176.547 176.300 -0.245 0.000 1.153 78 D CA 0.707 54.599 54.000 -0.179 0.000 0.918 78 D CB 0.838 41.513 40.800 -0.209 0.000 1.181 78 D HN 0.053 nan 8.370 nan 0.000 0.435 79 T N 0.716 115.107 114.554 -0.272 0.000 2.758 79 T HA 0.369 4.719 4.350 0.000 0.000 0.285 79 T C -0.272 174.139 174.700 -0.480 0.000 0.981 79 T CA -0.606 61.279 62.100 -0.358 0.000 0.965 79 T CB 0.917 69.635 68.868 -0.250 0.000 0.927 79 T HN -0.038 nan 8.240 nan 0.000 0.448 80 V N 4.232 123.662 119.914 -0.807 0.000 2.364 80 V HA 0.342 4.462 4.120 0.000 0.000 0.272 80 V C 0.389 176.037 176.094 -0.744 0.000 1.036 80 V CA -0.684 61.099 62.300 -0.862 0.000 0.880 80 V CB 1.091 32.095 31.823 -1.365 0.000 0.991 80 V HN 0.832 nan 8.190 nan 0.000 0.460 81 E N 4.494 124.428 120.200 -0.442 0.000 2.109 81 E HA 0.505 4.855 4.350 0.000 0.000 0.278 81 E C -1.368 175.118 176.600 -0.191 0.000 0.954 81 E CA -0.470 55.741 56.400 -0.314 0.000 0.779 81 E CB 1.670 31.249 29.700 -0.202 0.000 1.093 81 E HN 0.503 nan 8.360 nan 0.000 0.401 82 V N 4.822 124.671 119.914 -0.110 0.000 2.394 82 V HA 0.209 4.329 4.120 0.000 0.000 0.282 82 V C -0.024 176.188 176.094 0.198 0.000 1.031 82 V CA -0.590 61.773 62.300 0.105 0.000 0.881 82 V CB 1.442 33.470 31.823 0.341 0.000 0.982 82 V HN 0.724 nan 8.190 nan 0.000 0.451 83 E N 4.245 124.540 120.200 0.158 0.000 2.035 83 E HA 0.309 4.659 4.350 0.000 0.000 0.271 83 E C -1.522 175.206 176.600 0.214 0.000 0.953 83 E CA -0.534 55.962 56.400 0.160 0.000 0.777 83 E CB 0.718 30.466 29.700 0.079 0.000 1.104 83 E HN 0.563 nan 8.360 nan 0.000 0.408 84 F N 3.194 123.214 119.950 0.117 0.000 2.391 84 F HA 0.309 4.836 4.527 0.000 0.000 0.359 84 F C -0.664 175.186 175.800 0.082 0.000 1.122 84 F CA -0.292 57.776 58.000 0.113 0.000 1.120 84 F CB 1.134 40.216 39.000 0.138 0.000 1.142 84 F HN 0.166 nan 8.300 nan 0.000 0.483 85 S N 4.883 120.420 115.700 -0.271 0.000 2.502 85 S HA 0.288 4.758 4.470 0.000 0.000 0.304 85 S C -0.942 173.500 174.600 -0.264 0.000 1.097 85 S CA -0.832 57.273 58.200 -0.159 0.000 1.045 85 S CB 1.216 64.364 63.200 -0.086 0.000 1.019 85 S HN 0.605 nan 8.310 nan 0.000 0.481 86 N N 2.499 121.132 118.700 -0.111 0.000 2.426 86 N HA 0.177 4.917 4.740 0.000 0.000 0.257 86 N C -0.392 175.081 175.510 -0.062 0.000 1.002 86 N CA -0.479 52.522 53.050 -0.082 0.000 0.942 86 N CB 0.403 38.892 38.487 0.003 0.000 1.112 86 N HN 0.676 nan 8.380 nan 0.000 0.499 87 N N 3.668 122.325 118.700 -0.071 0.000 2.353 87 N HA -0.002 4.738 4.740 0.000 0.000 0.248 87 N C -1.610 173.875 175.510 -0.041 0.000 1.240 87 N CA -0.871 52.148 53.050 -0.051 0.000 0.862 87 N CB 0.857 39.314 38.487 -0.051 0.000 1.086 87 N HN 0.418 nan 8.380 nan 0.000 0.453 88 P HA -0.152 nan 4.420 nan 0.000 0.218 88 P C 0.500 177.782 177.300 -0.030 0.000 1.146 88 P CA 1.177 64.261 63.100 -0.027 0.000 0.813 88 P CB 0.113 31.803 31.700 -0.018 0.000 0.778 89 S N -3.148 112.533 115.700 -0.032 0.000 2.575 89 S HA 0.129 4.599 4.470 0.000 0.000 0.215 89 S C 0.921 175.492 174.600 -0.048 0.000 0.966 89 S CA -0.293 57.888 58.200 -0.031 0.000 0.911 89 S CB -0.759 62.428 63.200 -0.021 0.000 0.780 89 S HN -0.082 nan 8.310 nan 0.000 0.514 90 S N 2.597 118.258 115.700 -0.065 0.000 2.573 90 S HA 0.231 4.701 4.470 0.000 0.000 0.277 90 S C 1.451 175.973 174.600 -0.130 0.000 1.346 90 S CA 0.235 58.373 58.200 -0.104 0.000 1.034 90 S CB 1.101 64.252 63.200 -0.081 0.000 0.879 90 S HN 0.706 nan 8.310 nan 0.000 0.528 91 T N -1.875 112.566 114.554 -0.188 0.000 3.037 91 T HA 0.269 4.619 4.350 0.000 0.000 0.251 91 T C 0.480 175.047 174.700 -0.222 0.000 1.079 91 T CA 0.290 62.293 62.100 -0.162 0.000 1.067 91 T CB -0.454 68.349 68.868 -0.109 0.000 0.948 91 T HN 0.558 nan 8.240 nan 0.000 0.496 92 V N -3.069 116.614 119.914 -0.384 0.000 3.181 92 V HA 0.766 4.886 4.120 0.000 0.000 0.308 92 V C -3.344 172.398 176.094 -0.586 0.000 1.214 92 V CA -3.172 58.869 62.300 -0.431 0.000 1.053 92 V CB 1.647 33.176 31.823 -0.489 0.000 1.069 92 V HN -0.187 nan 8.190 nan 0.000 0.441 93 P HA 0.457 nan 4.420 nan 0.000 0.274 93 P C -1.119 175.706 177.300 -0.792 0.000 1.256 93 P CA 0.190 62.910 63.100 -0.633 0.000 0.795 93 P CB 0.226 31.412 31.700 -0.855 0.000 1.038 94 H N 0.295 119.185 119.070 -0.300 0.000 3.046 94 H HA 0.391 4.947 4.556 0.000 0.000 0.363 94 H C -0.253 175.069 175.328 -0.010 0.000 1.203 94 H CA -0.385 55.612 56.048 -0.085 0.000 1.169 94 H CB 2.012 31.807 29.762 0.055 0.000 1.851 94 H HN 0.532 nan 8.280 nan 0.000 0.546 95 N N 0.010 118.761 118.700 0.084 0.000 3.387 95 N HA 0.527 5.267 4.740 0.000 0.000 0.322 95 N C -1.549 173.823 175.510 -0.229 0.000 1.588 95 N CA -0.778 52.074 53.050 -0.330 0.000 0.778 95 N CB 1.844 40.178 38.487 -0.255 0.000 1.883 95 N HN 0.311 nan 8.380 nan 0.000 0.628 96 V N -0.532 119.087 119.914 -0.490 0.000 2.733 96 V HA 0.494 4.614 4.120 0.000 0.000 0.306 96 V C -1.918 173.897 176.094 -0.465 0.000 1.084 96 V CA -0.621 61.457 62.300 -0.369 0.000 0.905 96 V CB 1.719 33.189 31.823 -0.588 0.000 1.010 96 V HN 0.916 nan 8.190 nan 0.000 0.424 97 D N 5.808 125.946 120.400 -0.436 0.000 2.414 97 D HA 0.384 5.024 4.640 0.000 0.000 0.232 97 D C -1.085 174.984 176.300 -0.385 0.000 1.070 97 D CA -0.159 53.621 54.000 -0.366 0.000 0.839 97 D CB 0.851 41.437 40.800 -0.357 0.000 1.079 97 D HN 0.320 nan 8.370 nan 0.000 0.521 98 F N 2.651 122.500 119.950 -0.169 0.000 2.411 98 F HA 0.256 4.783 4.527 -0.000 0.000 0.355 98 F C 1.881 177.645 175.800 -0.061 0.000 1.117 98 F CA -0.536 57.380 58.000 -0.140 0.000 1.139 98 F CB 1.175 39.945 39.000 -0.382 0.000 1.120 98 F HN 0.502 nan 8.300 nan 0.000 0.493 99 H N 1.892 121.024 119.070 0.103 0.000 2.545 99 H HA -0.053 4.503 4.556 0.000 0.000 0.282 99 H C 1.762 176.956 175.328 -0.224 0.000 1.020 99 H CA 0.495 56.577 56.048 0.057 0.000 1.243 99 H CB 0.478 30.395 29.762 0.259 0.000 1.377 99 H HN 0.759 nan 8.280 nan 0.000 0.581 100 A N 0.892 123.586 122.820 -0.210 0.000 2.178 100 A HA 0.330 4.650 4.320 0.000 0.000 0.211 100 A C 1.296 178.608 177.584 -0.455 0.000 1.157 100 A CA 0.344 51.962 52.037 -0.698 0.000 0.780 100 A CB 0.118 18.942 19.000 -0.293 0.000 0.828 100 A HN 0.280 nan 8.150 nan 0.000 0.476 101 A N -0.305 122.222 122.820 -0.488 0.000 2.310 101 A HA 0.581 4.901 4.320 0.000 0.000 0.299 101 A C -0.006 177.447 177.584 -0.219 0.000 1.147 101 A CA -0.136 51.569 52.037 -0.553 0.000 0.818 101 A CB 0.258 18.668 19.000 -0.985 0.000 1.096 101 A HN 0.123 nan 8.150 nan 0.000 0.495 102 T N 1.335 115.828 114.554 -0.101 0.000 2.758 102 T HA 0.682 5.032 4.350 0.000 0.000 0.285 102 T C 0.231 174.928 174.700 -0.004 0.000 0.981 102 T CA 0.642 62.715 62.100 -0.044 0.000 0.965 102 T CB 0.902 69.759 68.868 -0.018 0.000 0.927 102 T HN 1.906 nan 8.240 nan 0.000 0.448 103 G N 2.257 111.053 108.800 -0.007 0.000 2.339 103 G HA2 0.225 4.185 3.960 0.000 0.000 0.381 103 G HA3 0.225 4.185 3.960 0.000 0.000 0.381 103 G C -0.962 173.938 174.900 0.001 0.000 1.400 103 G CA -1.242 43.867 45.100 0.014 0.000 1.002 103 G HN 0.631 nan 8.290 nan 0.000 0.633 104 Q N 0.125 119.925 119.800 -0.000 0.000 3.645 104 Q HA 0.322 4.662 4.340 0.000 0.000 0.393 104 Q C 1.685 177.660 176.000 -0.043 0.000 1.026 104 Q CA 2.656 58.447 55.803 -0.020 0.000 1.285 104 Q CB -0.497 28.227 28.738 -0.023 0.000 1.038 104 Q HN 2.571 nan 8.270 nan 0.000 0.464 105 G N 3.269 112.045 108.800 -0.040 0.000 2.309 105 G HA2 -0.249 3.711 3.960 0.000 0.000 0.286 105 G HA3 -0.249 3.711 3.960 0.000 0.000 0.286 105 G C 0.880 175.739 174.900 -0.067 0.000 1.002 105 G CA 0.809 45.880 45.100 -0.048 0.000 0.786 105 G HN 1.977 nan 8.290 nan 0.000 0.511 106 G N -1.567 107.201 108.800 -0.053 0.000 2.258 106 G HA2 0.223 4.183 3.960 0.000 0.000 0.274 106 G HA3 0.223 4.183 3.960 0.000 0.000 0.274 106 G C 1.881 176.750 174.900 -0.052 0.000 1.021 106 G CA 0.923 45.991 45.100 -0.054 0.000 0.798 106 G HN 2.600 nan 8.290 nan 0.000 0.507 107 G N -2.181 106.541 108.800 -0.131 0.000 2.179 107 G HA2 0.143 4.103 3.960 0.000 0.000 0.220 107 G HA3 0.143 4.103 3.960 0.000 0.000 0.220 107 G C 1.520 176.087 174.900 -0.555 0.000 0.990 107 G CA 1.134 45.947 45.100 -0.478 0.000 0.646 107 G HN 1.945 nan 8.290 nan 0.000 0.517 108 A N 0.587 123.225 122.820 -0.305 0.000 1.883 108 A HA 0.360 4.680 4.320 0.000 0.000 0.217 108 A C 2.828 180.299 177.584 -0.189 0.000 1.186 108 A CA 2.954 54.850 52.037 -0.236 0.000 0.624 108 A CB -0.897 18.029 19.000 -0.123 0.000 0.822 108 A HN 1.788 nan 8.150 nan 0.000 0.444 109 A N -0.279 122.439 122.820 -0.169 0.000 1.902 109 A HA 0.194 4.514 4.320 0.000 0.000 0.217 109 A C 2.458 179.961 177.584 -0.135 0.000 1.181 109 A CA 2.005 53.967 52.037 -0.125 0.000 0.623 109 A CB -0.964 17.971 19.000 -0.109 0.000 0.818 109 A HN 1.110 nan 8.150 nan 0.000 0.443 110 A N -0.568 122.102 122.820 -0.250 0.000 2.066 110 A HA 0.032 4.352 4.320 0.000 0.000 0.218 110 A C 2.028 179.451 177.584 -0.268 0.000 1.157 110 A CA 2.003 53.891 52.037 -0.247 0.000 0.670 110 A CB -0.820 17.978 19.000 -0.337 0.000 0.804 110 A HN 0.753 nan 8.150 nan 0.000 0.453 111 T N -4.482 109.833 114.554 -0.399 0.000 3.092 111 T HA 0.289 4.639 4.350 0.000 0.000 0.258 111 T C 0.187 174.718 174.700 -0.282 0.000 1.031 111 T CA -0.495 61.350 62.100 -0.425 0.000 0.925 111 T CB -0.628 67.732 68.868 -0.846 0.000 1.036 111 T HN 0.164 nan 8.240 nan 0.000 0.544 112 F N 3.917 123.730 119.950 -0.229 0.000 2.546 112 F HA 0.331 4.858 4.527 0.000 0.000 0.388 112 F C -0.261 175.525 175.800 -0.023 0.000 1.051 112 F CA 0.397 58.322 58.000 -0.123 0.000 1.130 112 F CB -0.032 38.905 39.000 -0.106 0.000 1.044 112 F HN 0.022 nan 8.300 nan 0.000 0.553 113 T N 6.579 120.962 114.554 -0.286 0.000 2.840 113 T HA 0.663 5.013 4.350 0.000 0.000 0.287 113 T C -0.094 174.478 174.700 -0.214 0.000 0.991 113 T CA -0.536 61.516 62.100 -0.080 0.000 0.964 113 T CB 1.228 70.225 68.868 0.215 0.000 0.954 113 T HN 0.746 nan 8.240 nan 0.000 0.438 114 A N 4.697 127.432 122.820 -0.142 0.000 2.346 114 A HA 0.667 4.987 4.320 0.000 0.000 0.252 114 A C -2.436 175.100 177.584 -0.080 0.000 1.089 114 A CA -1.545 50.412 52.037 -0.134 0.000 0.797 114 A CB -0.381 18.595 19.000 -0.039 0.000 1.047 114 A HN 0.495 nan 8.150 nan 0.000 0.494 115 P HA 0.231 nan 4.420 nan 0.000 0.266 115 P C 0.944 178.224 177.300 -0.033 0.000 1.195 115 P CA 1.954 65.017 63.100 -0.061 0.000 0.768 115 P CB 0.525 32.182 31.700 -0.072 0.000 0.838 116 G N 1.246 110.031 108.800 -0.025 0.000 2.184 116 G HA2 -0.283 3.677 3.960 0.000 0.000 0.264 116 G HA3 -0.283 3.677 3.960 0.000 0.000 0.264 116 G C 0.338 175.238 174.900 -0.000 0.000 0.975 116 G CA 0.061 45.153 45.100 -0.013 0.000 0.642 116 G HN 0.742 nan 8.290 nan 0.000 0.536 117 R N -0.033 120.471 120.500 0.006 0.000 2.828 117 R HA 0.701 5.041 4.340 0.000 0.000 0.264 117 R C -0.973 175.356 176.300 0.048 0.000 1.022 117 R CA -0.054 56.063 56.100 0.029 0.000 1.021 117 R CB 1.264 31.586 30.300 0.036 0.000 1.163 117 R HN 0.086 nan 8.270 nan 0.000 0.494 118 T N 0.980 115.575 114.554 0.068 0.000 2.861 118 T HA 0.393 4.743 4.350 0.000 0.000 0.287 118 T C -1.099 173.682 174.700 0.136 0.000 1.003 118 T CA -0.458 61.701 62.100 0.098 0.000 0.977 118 T CB 1.779 70.689 68.868 0.069 0.000 0.996 118 T HN 0.492 nan 8.240 nan 0.000 0.448 119 S N 1.214 117.040 115.700 0.210 0.000 2.566 119 S HA 0.830 5.300 4.470 0.000 0.000 0.298 119 S C -0.551 174.189 174.600 0.234 0.000 1.083 119 S CA -0.675 57.647 58.200 0.204 0.000 0.978 119 S CB 1.845 65.165 63.200 0.200 0.000 1.073 119 S HN 0.691 nan 8.310 nan 0.000 0.491 120 T N 2.747 117.425 114.554 0.207 0.000 2.921 120 T HA 0.696 5.046 4.350 0.000 0.000 0.297 120 T C -1.285 173.594 174.700 0.298 0.000 1.013 120 T CA -0.490 61.744 62.100 0.223 0.000 0.990 120 T CB 0.644 69.592 68.868 0.134 0.000 1.023 120 T HN 0.557 nan 8.240 nan 0.000 0.447 121 F N 1.037 121.031 119.950 0.074 0.000 2.719 121 F HA 0.757 5.284 4.527 -0.000 0.000 0.309 121 F C -1.268 174.567 175.800 0.058 0.000 1.138 121 F CA -0.842 57.197 58.000 0.066 0.000 0.943 121 F CB 1.130 40.177 39.000 0.078 0.000 1.304 121 F HN 0.582 nan 8.300 nan 0.000 0.445 122 S N 2.270 117.558 115.700 -0.687 0.000 2.569 122 S HA 0.906 5.376 4.470 0.000 0.000 0.280 122 S C -1.325 172.880 174.600 -0.657 0.000 1.111 122 S CA -0.606 57.122 58.200 -0.787 0.000 0.887 122 S CB 2.143 65.102 63.200 -0.403 0.000 1.095 122 S HN 1.446 nan 8.310 nan 0.000 0.476 123 F N -0.958 118.597 119.950 -0.658 0.000 2.626 123 F HA 0.757 5.284 4.527 -0.000 0.000 0.311 123 F C -0.940 174.689 175.800 -0.286 0.000 1.088 123 F CA -1.138 56.635 58.000 -0.379 0.000 0.949 123 F CB 1.597 40.411 39.000 -0.310 0.000 1.322 123 F HN 0.741 nan 8.300 nan 0.000 0.461 124 K N 2.154 122.535 120.400 -0.032 0.000 2.240 124 K HA 0.719 5.039 4.320 0.000 0.000 0.271 124 K C -0.523 176.096 176.600 0.031 0.000 1.018 124 K CA -0.747 55.472 56.287 -0.114 0.000 0.874 124 K CB 1.409 33.873 32.500 -0.061 0.000 1.098 124 K HN 0.963 nan 8.250 nan 0.000 0.458 125 A N 6.435 129.207 122.820 -0.080 0.000 2.785 125 A HA 0.127 4.447 4.320 0.000 0.000 0.294 125 A C 0.914 178.500 177.584 0.004 0.000 1.597 125 A CA -0.146 51.908 52.037 0.029 0.000 1.283 125 A CB -0.540 18.434 19.000 -0.042 0.000 1.088 125 A HN 0.956 nan 8.150 nan 0.000 0.568 126 L N 0.463 121.697 121.223 0.018 0.000 2.109 126 L HA -0.097 4.243 4.340 0.000 0.000 0.207 126 L C 1.167 178.052 176.870 0.025 0.000 1.086 126 L CA 1.073 55.919 54.840 0.010 0.000 0.760 126 L CB -0.227 41.838 42.059 0.010 0.000 0.910 126 L HN 0.665 nan 8.230 nan 0.000 0.437 127 Q N 0.021 119.842 119.800 0.036 0.000 2.353 127 Q HA 0.360 4.700 4.340 0.000 0.000 0.268 127 Q C -2.342 173.775 176.000 0.194 0.000 1.045 127 Q CA -2.115 53.748 55.803 0.100 0.000 0.811 127 Q CB 2.186 30.996 28.738 0.121 0.000 1.305 127 Q HN -0.095 nan 8.270 nan 0.000 0.447 128 P HA 0.369 nan 4.420 nan 0.000 0.274 128 P C -0.242 177.198 177.300 0.233 0.000 1.237 128 P CA 0.171 63.377 63.100 0.177 0.000 0.793 128 P CB 1.118 32.877 31.700 0.098 0.000 0.977 129 G N 0.221 109.092 108.800 0.119 0.000 2.368 129 G HA2 0.263 4.223 3.960 0.000 0.000 0.302 129 G HA3 0.263 4.223 3.960 0.000 0.000 0.302 129 G C -2.371 172.312 174.900 -0.361 0.000 1.329 129 G CA -0.757 44.223 45.100 -0.199 0.000 0.935 129 G HN 0.611 nan 8.290 nan 0.000 0.590 130 L N 0.985 121.894 121.223 -0.523 0.000 2.295 130 L HA 0.799 5.139 4.340 0.000 0.000 0.281 130 L C -1.209 175.410 176.870 -0.419 0.000 1.018 130 L CA -1.167 53.492 54.840 -0.303 0.000 0.841 130 L CB 0.163 42.150 42.059 -0.121 0.000 1.218 130 L HN 0.504 nan 8.230 nan 0.000 0.424 131 Y N 4.394 124.752 120.300 0.096 0.000 2.409 131 Y HA 0.539 5.090 4.550 0.000 0.000 0.339 131 Y C 0.100 176.072 175.900 0.121 0.000 1.033 131 Y CA -0.767 57.420 58.100 0.146 0.000 1.094 131 Y CB 1.609 40.186 38.460 0.195 0.000 1.210 131 Y HN 0.425 nan 8.280 nan 0.000 0.456 132 I N 3.089 123.778 120.570 0.198 0.000 2.532 132 I HA 0.192 4.362 4.170 0.000 0.000 0.292 132 I C -0.886 175.187 176.117 -0.073 0.000 1.014 132 I CA -0.509 60.780 61.300 -0.018 0.000 1.340 132 I CB 0.516 38.433 38.000 -0.138 0.000 1.422 132 I HN 0.511 nan 8.210 nan 0.000 0.528 133 Y N 4.335 124.605 120.300 -0.051 0.000 2.442 133 Y HA 0.814 5.364 4.550 0.000 0.000 0.344 133 Y C -0.981 174.898 175.900 -0.034 0.000 0.976 133 Y CA -1.120 56.847 58.100 -0.222 0.000 1.040 133 Y CB 0.821 39.085 38.460 -0.327 0.000 1.228 133 Y HN 0.731 nan 8.280 nan 0.000 0.451 134 H N 0.542 119.728 119.070 0.193 0.000 2.990 134 H HA 0.557 5.113 4.556 0.000 0.000 0.336 134 H C -1.342 174.218 175.328 0.386 0.000 1.306 134 H CA -1.602 54.679 56.048 0.389 0.000 1.118 134 H CB 0.898 30.810 29.762 0.250 0.000 1.856 134 H HN 1.084 nan 8.280 nan 0.000 0.538 135 C N 1.200 120.852 119.300 0.587 0.000 2.644 135 C HA 0.696 5.156 4.460 0.000 0.000 0.417 135 C C 1.222 176.422 174.990 0.351 0.000 1.304 135 C CA 0.560 59.812 59.018 0.390 0.000 2.035 135 C CB -1.090 26.849 27.740 0.332 0.000 2.673 135 C HN 0.907 nan 8.230 nan 0.000 0.602 136 A N 5.105 128.009 122.820 0.141 0.000 2.643 136 A HA 0.480 4.800 4.320 0.000 0.000 0.295 136 A C -0.175 177.406 177.584 -0.005 0.000 1.065 136 A CA -0.074 52.033 52.037 0.116 0.000 0.986 136 A CB 0.005 19.058 19.000 0.088 0.000 1.212 136 A HN 0.715 nan 8.150 nan 0.000 0.516 137 V N 1.262 121.054 119.914 -0.203 0.000 2.546 137 V HA 0.537 4.657 4.120 0.000 0.000 0.284 137 V C 0.966 176.937 176.094 -0.205 0.000 1.050 137 V CA -0.214 61.920 62.300 -0.277 0.000 0.981 137 V CB 1.306 32.764 31.823 -0.608 0.000 0.990 137 V HN 0.623 nan 8.190 nan 0.000 0.474 138 A N 7.618 130.441 122.820 0.006 0.000 2.477 138 A HA 0.506 4.826 4.320 0.000 0.000 0.246 138 A C -1.881 175.821 177.584 0.196 0.000 1.078 138 A CA -0.907 51.187 52.037 0.094 0.000 0.770 138 A CB -0.209 18.837 19.000 0.077 0.000 1.011 138 A HN 0.698 nan 8.150 nan 0.000 0.494 139 P HA 0.195 nan 4.420 nan 0.000 0.287 139 P C 0.983 178.419 177.300 0.226 0.000 1.307 139 P CA -0.336 62.873 63.100 0.182 0.000 0.777 139 P CB 1.075 32.858 31.700 0.138 0.000 0.883 140 V N 4.298 124.301 119.914 0.149 0.000 2.278 140 V HA -0.283 3.837 4.120 0.000 0.000 0.251 140 V C 2.740 178.912 176.094 0.131 0.000 1.062 140 V CA 2.768 65.156 62.300 0.147 0.000 1.038 140 V CB -1.747 30.142 31.823 0.109 0.000 0.646 140 V HN 0.730 nan 8.190 nan 0.000 0.447 141 G N -1.238 107.603 108.800 0.069 0.000 2.442 141 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 141 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 141 G C 1.631 176.498 174.900 -0.055 0.000 1.141 141 G CA 1.198 46.307 45.100 0.014 0.000 0.763 141 G HN 0.489 nan 8.290 nan 0.000 0.554 142 M N -0.555 118.984 119.600 -0.102 0.000 2.132 142 M HA -0.029 4.451 4.480 0.000 0.000 0.263 142 M C 2.382 178.451 176.300 -0.385 0.000 1.065 142 M CA 1.259 56.274 55.300 -0.475 0.000 1.122 142 M CB -0.260 32.069 32.600 -0.451 0.000 1.365 142 M HN 0.283 nan 8.290 nan 0.000 0.411 143 H N -0.060 119.001 119.070 -0.015 0.000 2.387 143 H HA -0.102 4.454 4.556 0.000 0.000 0.299 143 H C 2.089 177.479 175.328 0.103 0.000 1.090 143 H CA 1.987 58.167 56.048 0.219 0.000 1.332 143 H CB -0.114 29.851 29.762 0.339 0.000 1.386 143 H HN 0.465 nan 8.280 nan 0.000 0.516 144 I N 0.458 121.130 120.570 0.169 0.000 2.233 144 I HA -0.175 3.995 4.170 0.000 0.000 0.243 144 I C 2.858 179.031 176.117 0.092 0.000 1.093 144 I CA 0.777 62.177 61.300 0.166 0.000 1.380 144 I CB -0.267 37.765 38.000 0.054 0.000 1.067 144 I HN 0.127 nan 8.210 nan 0.000 0.413 145 A N 0.870 123.651 122.820 -0.065 0.000 1.978 145 A HA -0.208 4.112 4.320 0.000 0.000 0.220 145 A C 1.852 179.318 177.584 -0.197 0.000 1.170 145 A CA 1.780 53.740 52.037 -0.129 0.000 0.636 145 A CB -0.647 18.332 19.000 -0.035 0.000 0.810 145 A HN 0.430 nan 8.150 nan 0.000 0.448 146 N N -0.758 117.798 118.700 -0.240 0.000 2.521 146 N HA 0.113 4.853 4.740 0.000 0.000 0.188 146 N C 1.046 176.647 175.510 0.151 0.000 1.146 146 N CA 1.120 54.099 53.050 -0.118 0.000 0.893 146 N CB 0.298 38.328 38.487 -0.761 0.000 0.975 146 N HN 0.707 nan 8.380 nan 0.000 0.451 147 G N 0.119 108.933 108.800 0.024 0.000 2.154 147 G HA2 -0.208 3.752 3.960 0.000 0.000 0.186 147 G HA3 -0.208 3.752 3.960 0.000 0.000 0.186 147 G C 0.075 174.664 174.900 -0.518 0.000 1.000 147 G CA -0.422 44.563 45.100 -0.192 0.000 0.664 147 G HN 0.219 nan 8.290 nan 0.000 0.513 148 M N 1.189 120.640 119.600 -0.248 0.000 3.213 148 M HA 0.496 4.976 4.480 0.000 0.000 0.275 148 M C -0.067 176.348 176.300 0.192 0.000 1.424 148 M CA -0.041 55.121 55.300 -0.230 0.000 1.561 148 M CB -0.657 31.805 32.600 -0.231 0.000 1.109 148 M HN 0.430 nan 8.290 nan 0.000 0.552 149 Y N -1.219 119.287 120.300 0.344 0.000 2.656 149 Y HA 0.925 5.475 4.550 -0.000 0.000 0.334 149 Y C -0.398 175.461 175.900 -0.068 0.000 1.179 149 Y CA -1.439 56.782 58.100 0.202 0.000 1.050 149 Y CB 0.872 39.384 38.460 0.087 0.000 1.308 149 Y HN 0.377 nan 8.280 nan 0.000 0.456 150 G N 0.487 109.035 108.800 -0.420 0.000 2.554 150 G HA2 0.601 4.561 3.960 0.000 0.000 0.306 150 G HA3 0.601 4.561 3.960 0.000 0.000 0.306 150 G C -2.515 172.067 174.900 -0.531 0.000 1.320 150 G CA -1.194 43.578 45.100 -0.546 0.000 0.800 150 G HN 0.731 nan 8.290 nan 0.000 0.481 151 L N 0.350 121.521 121.223 -0.087 0.000 2.381 151 L HA 0.686 5.026 4.340 0.000 0.000 0.268 151 L C -0.820 176.152 176.870 0.172 0.000 0.997 151 L CA -0.861 54.014 54.840 0.058 0.000 0.818 151 L CB 2.374 44.478 42.059 0.077 0.000 1.310 151 L HN 0.559 nan 8.230 nan 0.000 0.416 152 I N 3.707 124.446 120.570 0.281 0.000 2.382 152 I HA 0.370 4.540 4.170 0.000 0.000 0.286 152 I C -1.264 174.927 176.117 0.123 0.000 1.002 152 I CA -0.813 60.627 61.300 0.233 0.000 1.135 152 I CB 1.618 39.833 38.000 0.359 0.000 1.288 152 I HN 0.465 nan 8.210 nan 0.000 0.448 153 L N 9.055 130.246 121.223 -0.053 0.000 2.264 153 L HA 0.475 4.815 4.340 0.000 0.000 0.289 153 L C -1.092 175.759 176.870 -0.031 0.000 1.044 153 L CA -0.065 54.708 54.840 -0.110 0.000 0.807 153 L CB 1.423 43.263 42.059 -0.365 0.000 1.192 153 L HN 0.412 nan 8.230 nan 0.000 0.425 154 V N 5.847 125.803 119.914 0.071 0.000 2.277 154 V HA 0.308 4.428 4.120 0.000 0.000 0.269 154 V C 0.393 176.507 176.094 0.034 0.000 1.036 154 V CA -0.664 61.683 62.300 0.078 0.000 0.821 154 V CB 0.475 32.420 31.823 0.204 0.000 1.052 154 V HN 0.775 nan 8.190 nan 0.000 0.462 155 E N 5.606 125.791 120.200 -0.025 0.000 2.415 155 E HA 0.140 4.490 4.350 0.000 0.000 0.262 155 E C -2.289 174.308 176.600 -0.004 0.000 1.038 155 E CA -1.339 55.045 56.400 -0.027 0.000 0.921 155 E CB 0.662 30.330 29.700 -0.053 0.000 0.950 155 E HN 0.429 nan 8.360 nan 0.000 0.438 156 P HA -0.003 nan 4.420 nan 0.000 0.274 156 P C 0.457 177.758 177.300 0.002 0.000 1.237 156 P CA -0.372 62.741 63.100 0.021 0.000 0.793 156 P CB 0.665 32.388 31.700 0.039 0.000 0.977 157 K N 1.564 121.966 120.400 0.003 0.000 2.034 157 K HA -0.214 4.106 4.320 0.000 0.000 0.214 157 K C 1.353 177.947 176.600 -0.010 0.000 1.051 157 K CA 2.078 58.359 56.287 -0.009 0.000 0.931 157 K CB -0.734 31.766 32.500 0.000 0.000 0.715 157 K HN 0.540 nan 8.250 nan 0.000 0.446 158 E N -0.161 120.041 120.200 0.003 0.000 2.478 158 E HA 0.123 4.473 4.350 0.000 0.000 0.198 158 E C 0.907 177.509 176.600 0.002 0.000 1.046 158 E CA 0.475 56.878 56.400 0.005 0.000 0.870 158 E CB -0.226 29.483 29.700 0.015 0.000 0.818 158 E HN 0.415 nan 8.360 nan 0.000 0.527 159 G N 0.043 108.842 108.800 -0.002 0.000 2.814 159 G HA2 -0.234 3.726 3.960 0.000 0.000 0.677 159 G HA3 -0.234 3.726 3.960 0.000 0.000 0.677 159 G C -0.617 174.292 174.900 0.014 0.000 1.429 159 G CA -0.533 44.564 45.100 -0.006 0.000 0.868 159 G HN 0.132 nan 8.290 nan 0.000 0.553 160 L N 0.872 122.102 121.223 0.012 0.000 2.360 160 L HA 0.490 4.830 4.340 0.000 0.000 0.271 160 L C -1.552 175.335 176.870 0.027 0.000 1.057 160 L CA -1.904 52.955 54.840 0.032 0.000 0.803 160 L CB 1.240 43.310 42.059 0.019 0.000 1.207 160 L HN 0.425 nan 8.230 nan 0.000 0.445 161 P HA 0.020 nan 4.420 nan 0.000 0.265 161 P C -0.843 176.461 177.300 0.006 0.000 1.187 161 P CA -0.144 62.972 63.100 0.026 0.000 0.766 161 P CB 0.272 31.996 31.700 0.041 0.000 0.820 162 K N 1.404 121.802 120.400 -0.003 0.000 2.414 162 K HA 0.289 4.609 4.320 0.000 0.000 0.272 162 K C -0.056 176.528 176.600 -0.028 0.000 0.993 162 K CA -0.016 56.261 56.287 -0.017 0.000 0.964 162 K CB 0.474 32.964 32.500 -0.017 0.000 0.925 162 K HN 0.183 nan 8.250 nan 0.000 0.487 163 V N 1.674 121.560 119.914 -0.046 0.000 3.114 163 V HA 0.051 4.171 4.120 0.000 0.000 0.308 163 V C 0.620 176.664 176.094 -0.082 0.000 1.168 163 V CA -0.659 61.598 62.300 -0.071 0.000 1.015 163 V CB 2.283 34.045 31.823 -0.102 0.000 1.050 163 V HN 0.729 nan 8.190 nan 0.000 0.433 164 D N 1.145 121.490 120.400 -0.091 0.000 2.103 164 D HA 0.037 4.677 4.640 0.000 0.000 0.199 164 D C 0.293 176.514 176.300 -0.132 0.000 0.978 164 D CA 1.262 55.210 54.000 -0.087 0.000 0.829 164 D CB 0.395 41.156 40.800 -0.065 0.000 0.981 164 D HN 0.374 nan 8.370 nan 0.000 0.464 165 K N 0.743 121.026 120.400 -0.195 0.000 2.422 165 K HA 0.443 4.763 4.320 0.000 0.000 0.251 165 K C -0.712 175.596 176.600 -0.486 0.000 0.933 165 K CA -0.430 55.646 56.287 -0.352 0.000 0.798 165 K CB 2.825 35.117 32.500 -0.348 0.000 1.238 165 K HN -0.097 nan 8.250 nan 0.000 0.428 166 E N 2.033 121.866 120.200 -0.612 0.000 2.234 166 E HA 0.428 4.778 4.350 0.000 0.000 0.266 166 E C -1.258 174.992 176.600 -0.583 0.000 0.877 166 E CA -0.613 55.531 56.400 -0.427 0.000 0.758 166 E CB 1.629 31.290 29.700 -0.066 0.000 1.170 166 E HN 0.285 nan 8.360 nan 0.000 0.415 167 F N 1.391 121.400 119.950 0.097 0.000 2.563 167 F HA 0.317 4.844 4.527 0.000 0.000 0.316 167 F C -0.706 175.262 175.800 0.279 0.000 1.076 167 F CA -1.160 56.930 58.000 0.151 0.000 0.921 167 F CB 1.397 40.447 39.000 0.082 0.000 1.209 167 F HN 0.412 nan 8.300 nan 0.000 0.462 168 Y N 3.939 124.427 120.300 0.312 0.000 2.369 168 Y HA 0.720 5.270 4.550 0.000 0.000 0.337 168 Y C -1.371 174.630 175.900 0.168 0.000 0.961 168 Y CA -2.051 56.178 58.100 0.216 0.000 1.186 168 Y CB 0.429 38.981 38.460 0.153 0.000 1.139 168 Y HN 0.466 nan 8.280 nan 0.000 0.494 169 I N 6.462 127.153 120.570 0.202 0.000 2.499 169 I HA 0.482 4.652 4.170 0.000 0.000 0.288 169 I C -1.219 174.904 176.117 0.010 0.000 1.048 169 I CA -0.700 60.601 61.300 0.002 0.000 1.062 169 I CB 2.179 40.131 38.000 -0.081 0.000 1.238 169 I HN 0.286 nan 8.210 nan 0.000 0.426 170 V N 5.782 125.711 119.914 0.024 0.000 2.525 170 V HA 0.406 4.526 4.120 0.000 0.000 0.299 170 V C -0.314 175.904 176.094 0.207 0.000 1.034 170 V CA -0.669 61.687 62.300 0.093 0.000 0.863 170 V CB 1.637 33.518 31.823 0.098 0.000 0.999 170 V HN 0.736 nan 8.190 nan 0.000 0.423 171 Q N 2.292 122.206 119.800 0.189 0.000 2.260 171 Q HA 0.740 5.080 4.340 0.000 0.000 0.242 171 Q C -0.091 175.899 176.000 -0.017 0.000 0.932 171 Q CA -0.187 55.708 55.803 0.154 0.000 0.891 171 Q CB 1.921 30.758 28.738 0.166 0.000 1.222 171 Q HN 0.984 nan 8.270 nan 0.000 0.453 172 G N 2.242 111.045 108.800 0.006 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 -1.843 173.035 174.900 -0.036 0.000 1.434 172 G CA -0.737 44.320 45.100 -0.073 0.000 0.980 172 G HN 0.731 nan 8.290 nan 0.000 0.531 173 D N 0.551 120.846 120.400 -0.174 0.000 2.193 173 D HA 0.533 5.173 4.640 0.000 0.000 0.244 173 D C -1.000 175.042 176.300 -0.430 0.000 1.064 173 D CA -0.282 53.603 54.000 -0.192 0.000 0.845 173 D CB 2.069 42.770 40.800 -0.166 0.000 1.148 173 D HN 0.112 nan 8.370 nan 0.000 0.464 174 F N 0.812 120.541 119.950 -0.368 0.000 2.495 174 F HA 0.304 4.831 4.527 0.000 0.000 0.327 174 F C -0.516 174.968 175.800 -0.527 0.000 1.103 174 F CA -1.055 56.745 58.000 -0.333 0.000 0.949 174 F CB 1.573 40.360 39.000 -0.354 0.000 1.142 174 F HN 0.205 nan 8.300 nan 0.000 0.457 175 Y N 1.229 121.644 120.300 0.191 0.000 2.402 175 Y HA 0.419 4.969 4.550 0.000 0.000 0.332 175 Y C 0.185 176.143 175.900 0.097 0.000 0.960 175 Y CA -0.842 57.304 58.100 0.077 0.000 1.228 175 Y CB 1.333 39.740 38.460 -0.088 0.000 1.120 175 Y HN 0.414 nan 8.280 nan 0.000 0.491 176 T N 3.189 117.857 114.554 0.190 0.000 2.859 176 T HA 0.172 4.522 4.350 0.000 0.000 0.281 176 T C 1.182 175.939 174.700 0.095 0.000 1.005 176 T CA -0.917 61.301 62.100 0.197 0.000 1.025 176 T CB 1.623 70.653 68.868 0.269 0.000 0.977 176 T HN 0.682 nan 8.240 nan 0.000 0.458 177 K N 2.269 122.707 120.400 0.065 0.000 2.009 177 K HA -0.030 4.290 4.320 0.000 0.000 0.210 177 K C 1.193 177.811 176.600 0.030 0.000 1.049 177 K CA 0.991 57.289 56.287 0.018 0.000 0.929 177 K CB -0.436 32.070 32.500 0.009 0.000 0.714 177 K HN 0.719 nan 8.250 nan 0.000 0.440 178 G N 1.445 110.277 108.800 0.053 0.000 2.599 178 G HA2 0.110 4.070 3.960 0.000 0.000 0.264 178 G HA3 0.110 4.070 3.960 0.000 0.000 0.264 178 G C -0.887 174.040 174.900 0.044 0.000 1.200 178 G CA -0.600 44.527 45.100 0.045 0.000 0.896 178 G HN 0.353 nan 8.290 nan 0.000 0.536 179 K N 0.581 120.989 120.400 0.013 0.000 2.098 179 K HA 0.343 4.663 4.320 0.000 0.000 0.257 179 K C 0.134 176.702 176.600 -0.053 0.000 0.999 179 K CA -0.908 55.361 56.287 -0.030 0.000 0.924 179 K CB 0.980 33.454 32.500 -0.043 0.000 1.028 179 K HN 0.239 nan 8.250 nan 0.000 0.466 180 K N 0.545 120.819 120.400 -0.209 0.000 2.513 180 K HA -0.186 4.134 4.320 0.000 0.000 0.275 180 K C 0.787 177.320 176.600 -0.113 0.000 1.025 180 K CA 1.993 58.041 56.287 -0.399 0.000 1.125 180 K CB -0.385 31.774 32.500 -0.569 0.000 0.843 180 K HN 1.002 nan 8.250 nan 0.000 0.486 181 G N 2.434 111.264 108.800 0.051 0.000 2.308 181 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 181 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 181 G C 0.145 175.092 174.900 0.079 0.000 1.032 181 G CA 0.145 45.286 45.100 0.070 0.000 0.623 181 G HN 0.964 nan 8.290 nan 0.000 0.506 182 A N 1.838 124.701 122.820 0.072 0.000 2.561 182 A HA 0.477 4.797 4.320 0.000 0.000 0.251 182 A C 0.885 178.513 177.584 0.073 0.000 1.062 182 A CA 0.722 52.795 52.037 0.061 0.000 0.761 182 A CB 0.133 19.167 19.000 0.056 0.000 0.986 182 A HN 0.484 nan 8.150 nan 0.000 0.510 183 Q N 1.037 120.868 119.800 0.052 0.000 2.443 183 Q HA 0.491 4.831 4.340 0.000 0.000 0.232 183 Q C 0.839 176.863 176.000 0.040 0.000 1.026 183 Q CA 1.084 56.914 55.803 0.045 0.000 0.924 183 Q CB 0.677 29.435 28.738 0.033 0.000 1.256 183 Q HN 1.861 nan 8.270 nan 0.000 0.519 184 G N -0.335 108.486 108.800 0.034 0.000 2.685 184 G HA2 -0.207 3.753 3.960 0.000 0.000 0.387 184 G HA3 -0.207 3.753 3.960 0.000 0.000 0.387 184 G C -1.286 173.631 174.900 0.028 0.000 1.324 184 G CA -0.487 44.629 45.100 0.027 0.000 0.878 184 G HN 0.524 nan 8.290 nan 0.000 0.527 185 L N 0.798 122.031 121.223 0.017 0.000 2.369 185 L HA 0.507 4.847 4.340 0.000 0.000 0.279 185 L C 0.371 177.246 176.870 0.008 0.000 1.108 185 L CA -0.170 54.673 54.840 0.005 0.000 0.852 185 L CB 0.669 42.722 42.059 -0.010 0.000 1.169 185 L HN 0.528 nan 8.230 nan 0.000 0.452 186 Q N 7.003 126.820 119.800 0.028 0.000 2.303 186 Q HA 0.459 4.799 4.340 0.000 0.000 0.257 186 Q C -2.249 173.766 176.000 0.025 0.000 0.941 186 Q CA -1.874 53.968 55.803 0.064 0.000 0.931 186 Q CB 1.292 30.114 28.738 0.139 0.000 1.215 186 Q HN 0.503 nan 8.270 nan 0.000 0.437 187 P HA 0.119 nan 4.420 nan 0.000 0.274 187 P C -0.479 176.866 177.300 0.075 0.000 1.237 187 P CA -0.535 62.548 63.100 -0.027 0.000 0.793 187 P CB 0.410 32.106 31.700 -0.007 0.000 0.977 188 F N 1.648 121.547 119.950 -0.086 0.000 2.518 188 F HA 0.174 4.701 4.527 0.000 0.000 0.359 188 F C 0.369 176.196 175.800 0.045 0.000 1.118 188 F CA 0.095 58.116 58.000 0.035 0.000 1.287 188 F CB 0.213 39.156 39.000 -0.096 0.000 1.132 188 F HN 0.151 nan 8.300 nan 0.000 0.587 189 D N 6.549 126.459 120.400 -0.817 0.000 2.464 189 D HA 0.089 4.729 4.640 0.000 0.000 0.243 189 D C 0.828 176.568 176.300 -0.933 0.000 1.104 189 D CA -0.350 53.283 54.000 -0.612 0.000 0.883 189 D CB 1.193 41.850 40.800 -0.239 0.000 1.050 189 D HN 0.769 nan 8.370 nan 0.000 0.524 190 M N 3.124 122.281 119.600 -0.738 0.000 2.106 190 M HA -0.165 4.315 4.480 0.000 0.000 0.259 190 M C 0.930 177.072 176.300 -0.263 0.000 1.068 190 M CA 1.760 56.822 55.300 -0.396 0.000 1.100 190 M CB -0.071 32.499 32.600 -0.050 0.000 1.351 190 M HN 0.251 nan 8.290 nan 0.000 0.404 191 D N -0.135 120.146 120.400 -0.197 0.000 2.117 191 D HA -0.153 4.487 4.640 0.000 0.000 0.197 191 D C 1.928 178.150 176.300 -0.130 0.000 0.987 191 D CA 1.340 55.265 54.000 -0.126 0.000 0.829 191 D CB -0.274 40.477 40.800 -0.083 0.000 0.961 191 D HN 0.484 nan 8.370 nan 0.000 0.460 192 K N 0.799 121.119 120.400 -0.134 0.000 2.097 192 K HA 0.006 4.326 4.320 0.000 0.000 0.205 192 K C 2.192 178.699 176.600 -0.155 0.000 1.050 192 K CA 0.869 57.140 56.287 -0.027 0.000 0.938 192 K CB 0.003 32.572 32.500 0.115 0.000 0.718 192 K HN -0.002 nan 8.250 nan 0.000 0.442 193 A N 1.270 123.772 122.820 -0.530 0.000 1.865 193 A HA -0.143 4.177 4.320 0.000 0.000 0.217 193 A C 2.390 179.677 177.584 -0.494 0.000 1.191 193 A CA 1.561 52.943 52.037 -1.091 0.000 0.623 193 A CB -0.827 17.747 19.000 -0.711 0.000 0.826 193 A HN 0.066 nan 8.150 nan 0.000 0.444 194 V N -0.312 119.447 119.914 -0.259 0.000 2.469 194 V HA -0.219 3.901 4.120 0.000 0.000 0.251 194 V C 2.783 178.820 176.094 -0.096 0.000 1.064 194 V CA 1.890 64.109 62.300 -0.135 0.000 1.066 194 V CB -0.990 30.784 31.823 -0.082 0.000 0.667 194 V HN 0.619 nan 8.190 nan 0.000 0.461 195 A N -1.372 121.396 122.820 -0.086 0.000 2.218 195 A HA 0.060 4.380 4.320 0.000 0.000 0.209 195 A C 0.951 178.536 177.584 0.003 0.000 1.168 195 A CA 0.436 52.453 52.037 -0.032 0.000 0.804 195 A CB -0.288 18.701 19.000 -0.019 0.000 0.834 195 A HN 0.645 nan 8.150 nan 0.000 0.482 196 E N -0.470 119.730 120.200 -0.000 0.000 2.416 196 E HA -0.165 4.185 4.350 0.000 0.000 0.249 196 E C -0.920 175.802 176.600 0.203 0.000 1.124 196 E CA 0.568 57.036 56.400 0.114 0.000 0.732 196 E CB -1.617 28.121 29.700 0.063 0.000 1.286 196 E HN 0.778 nan 8.360 nan 0.000 0.394 197 Q N 0.115 120.086 119.800 0.285 0.000 2.788 197 Q HA 0.249 4.589 4.340 0.000 0.000 0.261 197 Q C -2.325 173.783 176.000 0.181 0.000 1.029 197 Q CA -1.499 54.410 55.803 0.176 0.000 0.848 197 Q CB 1.655 30.445 28.738 0.087 0.000 1.185 197 Q HN 0.170 nan 8.270 nan 0.000 0.482 198 P HA 0.111 nan 4.420 nan 0.000 0.274 198 P C 0.218 177.372 177.300 -0.243 0.000 1.237 198 P CA -0.122 62.672 63.100 -0.510 0.000 0.793 198 P CB 1.613 32.893 31.700 -0.701 0.000 0.977 199 E N 0.475 120.540 120.200 -0.225 0.000 2.251 199 E HA 0.048 4.398 4.350 0.000 0.000 0.194 199 E C -0.080 176.267 176.600 -0.421 0.000 0.964 199 E CA 1.016 57.265 56.400 -0.252 0.000 0.868 199 E CB -0.022 29.575 29.700 -0.172 0.000 0.828 199 E HN 0.530 nan 8.360 nan 0.000 0.481 200 Y N -0.436 119.775 120.300 -0.149 0.000 2.425 200 Y HA 0.409 4.959 4.550 0.000 0.000 0.344 200 Y C -0.310 175.536 175.900 -0.090 0.000 0.969 200 Y CA -0.933 57.098 58.100 -0.115 0.000 1.052 200 Y CB 2.158 40.533 38.460 -0.142 0.000 1.215 200 Y HN -0.393 nan 8.280 nan 0.000 0.451 201 V N 4.790 124.722 119.914 0.030 0.000 2.419 201 V HA 0.623 4.743 4.120 0.000 0.000 0.287 201 V C -0.651 175.372 176.094 -0.118 0.000 1.017 201 V CA -0.744 61.530 62.300 -0.043 0.000 0.844 201 V CB 1.240 32.997 31.823 -0.111 0.000 1.011 201 V HN 0.621 nan 8.190 nan 0.000 0.429 202 V N 1.144 121.012 119.914 -0.076 0.000 3.141 202 V HA 0.766 4.886 4.120 0.000 0.000 0.312 202 V C -1.134 174.842 176.094 -0.198 0.000 1.157 202 V CA -0.978 61.219 62.300 -0.170 0.000 1.041 202 V CB 2.446 34.236 31.823 -0.056 0.000 1.071 202 V HN 0.412 nan 8.190 nan 0.000 0.441 203 F N 1.108 121.103 119.950 0.075 0.000 2.420 203 F HA 0.558 5.085 4.527 -0.000 0.000 0.342 203 F C 1.021 176.846 175.800 0.041 0.000 1.113 203 F CA -0.630 57.410 58.000 0.068 0.000 1.059 203 F CB 0.617 39.660 39.000 0.072 0.000 1.128 203 F HN 0.838 nan 8.300 nan 0.000 0.475 204 N N 2.076 120.906 118.700 0.217 0.000 2.727 204 N HA -0.218 4.522 4.740 0.000 0.000 0.251 204 N C 1.078 176.579 175.510 -0.014 0.000 1.040 204 N CA 0.202 53.303 53.050 0.086 0.000 0.712 204 N CB -0.866 37.661 38.487 0.067 0.000 0.912 204 N HN 1.164 nan 8.380 nan 0.000 0.545 205 G N -0.636 108.122 108.800 -0.069 0.000 2.322 205 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 205 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 205 G C -0.057 174.276 174.900 -0.944 0.000 0.992 205 G CA 1.344 46.153 45.100 -0.486 0.000 0.624 205 G HN 0.757 nan 8.290 nan 0.000 0.543 206 H N -1.473 117.513 119.070 -0.140 0.000 2.980 206 H HA 0.487 5.043 4.556 0.000 0.000 0.367 206 H C -0.482 174.794 175.328 -0.088 0.000 1.206 206 H CA -0.550 55.401 56.048 -0.162 0.000 1.126 206 H CB 1.554 31.232 29.762 -0.140 0.000 1.838 206 H HN 0.123 nan 8.280 nan 0.000 0.552 207 V N 1.108 121.047 119.914 0.042 0.000 2.572 207 V HA 0.216 4.336 4.120 0.000 0.000 0.291 207 V C 1.380 177.512 176.094 0.064 0.000 1.039 207 V CA 1.461 63.794 62.300 0.055 0.000 1.055 207 V CB 0.620 32.490 31.823 0.080 0.000 0.969 207 V HN 1.197 nan 8.190 nan 0.000 0.482 208 G N 4.060 112.899 108.800 0.064 0.000 2.184 208 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 208 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 208 G C 1.030 175.965 174.900 0.057 0.000 0.975 208 G CA 0.515 45.647 45.100 0.054 0.000 0.642 208 G HN 1.365 nan 8.290 nan 0.000 0.536 209 A N -0.509 122.365 122.820 0.090 0.000 2.024 209 A HA 0.293 4.613 4.320 0.000 0.000 0.220 209 A C 1.872 179.499 177.584 0.071 0.000 1.164 209 A CA 1.722 53.814 52.037 0.092 0.000 0.643 209 A CB -0.145 18.957 19.000 0.170 0.000 0.806 209 A HN 0.993 nan 8.150 nan 0.000 0.451 210 L N -0.317 120.955 121.223 0.081 0.000 3.218 210 L HA 0.242 4.582 4.340 0.000 0.000 0.279 210 L C -0.431 176.457 176.870 0.029 0.000 1.287 210 L CA -0.278 54.590 54.840 0.046 0.000 1.024 210 L CB 0.487 42.571 42.059 0.042 0.000 1.409 210 L HN 0.123 nan 8.230 nan 0.000 0.580 211 T N -1.389 113.184 114.554 0.033 0.000 2.865 211 T HA 0.694 5.044 4.350 0.000 0.000 0.294 211 T C 0.547 175.257 174.700 0.017 0.000 1.119 211 T CA 0.262 62.376 62.100 0.024 0.000 1.007 211 T CB 2.381 71.269 68.868 0.033 0.000 1.225 211 T HN 0.383 nan 8.240 nan 0.000 0.515 212 G N 1.610 110.418 108.800 0.014 0.000 2.622 212 G HA2 -0.307 3.653 3.960 0.000 0.000 0.307 212 G HA3 -0.307 3.653 3.960 0.000 0.000 0.307 212 G C 0.543 175.450 174.900 0.011 0.000 1.226 212 G CA 0.805 45.912 45.100 0.012 0.000 0.997 212 G HN 0.750 nan 8.290 nan 0.000 0.551 213 D N 1.570 121.975 120.400 0.008 0.000 2.309 213 D HA -0.042 4.598 4.640 0.000 0.000 0.212 213 D C 1.804 178.110 176.300 0.011 0.000 0.968 213 D CA 1.119 55.125 54.000 0.009 0.000 0.882 213 D CB -0.177 40.625 40.800 0.004 0.000 0.918 213 D HN 0.393 nan 8.370 nan 0.000 0.503 214 N N 0.412 119.118 118.700 0.010 0.000 2.230 214 N HA 0.122 4.862 4.740 0.000 0.000 0.202 214 N C 0.310 175.827 175.510 0.010 0.000 1.119 214 N CA -0.083 52.975 53.050 0.014 0.000 0.851 214 N CB 0.689 39.183 38.487 0.012 0.000 0.990 214 N HN 0.012 nan 8.380 nan 0.000 0.497 215 A N 1.082 123.905 122.820 0.005 0.000 2.520 215 A HA 0.228 4.548 4.320 0.000 0.000 0.235 215 A C 0.667 178.231 177.584 -0.034 0.000 1.065 215 A CA -0.110 51.919 52.037 -0.014 0.000 0.764 215 A CB 0.164 19.163 19.000 -0.002 0.000 1.002 215 A HN 0.246 nan 8.150 nan 0.000 0.502 216 L N 1.270 122.420 121.223 -0.121 0.000 2.464 216 L HA 0.309 4.649 4.340 0.000 0.000 0.264 216 L C 0.526 177.343 176.870 -0.089 0.000 1.199 216 L CA 0.234 54.933 54.840 -0.235 0.000 0.818 216 L CB 0.285 41.876 42.059 -0.779 0.000 1.102 216 L HN 0.686 nan 8.230 nan 0.000 0.473 217 K N 1.187 121.623 120.400 0.060 0.000 2.422 217 K HA 0.845 5.165 4.320 0.000 0.000 0.251 217 K C -1.160 175.580 176.600 0.235 0.000 0.933 217 K CA -0.618 55.746 56.287 0.129 0.000 0.798 217 K CB 2.482 35.051 32.500 0.115 0.000 1.238 217 K HN 0.714 nan 8.250 nan 0.000 0.428 218 A N 0.834 123.757 122.820 0.172 0.000 2.602 218 A HA 0.799 5.119 4.320 0.000 0.000 0.290 218 A C -1.531 176.116 177.584 0.105 0.000 1.114 218 A CA -0.800 51.333 52.037 0.159 0.000 0.683 218 A CB 1.529 20.635 19.000 0.177 0.000 1.281 218 A HN 0.603 nan 8.150 nan 0.000 0.416 219 K N 0.176 120.622 120.400 0.076 0.000 2.203 219 K HA 0.875 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 0.062 0.000 0.829 219 K CB 1.326 33.854 32.500 0.047 0.000 1.125 219 K HN 2.433 nan 8.250 nan 0.000 0.430 220 A N 0.069 122.925 122.820 0.059 0.000 2.565 220 A HA 0.475 4.795 4.320 0.000 0.000 0.237 220 A C 1.673 179.279 177.584 0.037 0.000 1.053 220 A CA 1.419 53.489 52.037 0.055 0.000 0.755 220 A CB -0.920 18.117 19.000 0.062 0.000 0.980 220 A HN 2.523 nan 8.150 nan 0.000 0.506 221 G N 1.414 110.233 108.800 0.031 0.000 2.234 221 G HA2 -0.189 3.771 3.960 0.000 0.000 0.235 221 G HA3 -0.189 3.771 3.960 0.000 0.000 0.235 221 G C 0.074 174.979 174.900 0.008 0.000 0.997 221 G CA 0.333 45.446 45.100 0.021 0.000 0.623 221 G HN 0.883 nan 8.290 nan 0.000 0.514 222 E N 1.197 121.400 120.200 0.004 0.000 2.366 222 E HA 0.530 4.880 4.350 0.000 0.000 0.266 222 E C 0.592 177.165 176.600 -0.045 0.000 1.051 222 E CA 0.504 56.893 56.400 -0.018 0.000 0.884 222 E CB 0.576 30.268 29.700 -0.014 0.000 1.006 222 E HN 0.495 nan 8.360 nan 0.000 0.417 223 T N 1.300 115.813 114.554 -0.068 0.000 2.767 223 T HA 0.437 4.787 4.350 0.000 0.000 0.288 223 T C -0.198 174.391 174.700 -0.185 0.000 0.963 223 T CA -0.589 61.447 62.100 -0.106 0.000 1.019 223 T CB 0.469 69.295 68.868 -0.071 0.000 0.923 223 T HN 0.125 nan 8.240 nan 0.000 0.468 224 V N 4.101 123.811 119.914 -0.341 0.000 2.459 224 V HA 0.631 4.751 4.120 0.000 0.000 0.295 224 V C 0.217 176.035 176.094 -0.461 0.000 1.029 224 V CA -1.019 61.022 62.300 -0.432 0.000 0.874 224 V CB 1.578 33.036 31.823 -0.609 0.000 0.985 224 V HN 0.949 nan 8.190 nan 0.000 0.438 225 R N 4.774 125.077 120.500 -0.328 0.000 2.437 225 R HA 0.671 5.011 4.340 0.000 0.000 0.310 225 R C -1.219 174.886 176.300 -0.325 0.000 0.955 225 R CA -0.588 55.305 56.100 -0.346 0.000 0.851 225 R CB 1.437 31.498 30.300 -0.399 0.000 1.161 225 R HN 0.701 nan 8.270 nan 0.000 0.446 226 M N 4.620 124.060 119.600 -0.267 0.000 2.243 226 M HA 0.292 4.772 4.480 0.000 0.000 0.324 226 M C -1.333 174.784 176.300 -0.305 0.000 1.031 226 M CA -0.715 54.509 55.300 -0.127 0.000 0.949 226 M CB 1.864 34.522 32.600 0.096 0.000 1.615 226 M HN 0.477 nan 8.290 nan 0.000 0.430 227 Y N 2.578 122.877 120.300 -0.001 0.000 2.535 227 Y HA 0.352 4.902 4.550 0.000 0.000 0.349 227 Y C -0.023 175.859 175.900 -0.030 0.000 0.992 227 Y CA -0.652 57.423 58.100 -0.041 0.000 1.248 227 Y CB 0.458 38.903 38.460 -0.025 0.000 1.124 227 Y HN 0.305 nan 8.280 nan 0.000 0.520 228 V N 3.862 123.741 119.914 -0.058 0.000 2.333 228 V HA 0.596 4.716 4.120 0.000 0.000 0.274 228 V C 0.556 176.598 176.094 -0.086 0.000 1.028 228 V CA -0.675 61.513 62.300 -0.187 0.000 0.851 228 V CB 0.973 32.443 31.823 -0.589 0.000 1.000 228 V HN 0.885 nan 8.190 nan 0.000 0.456 229 G N 2.707 111.506 108.800 -0.002 0.000 2.417 229 G HA2 0.503 4.463 3.960 0.000 0.000 0.334 229 G HA3 0.503 4.463 3.960 0.000 0.000 0.334 229 G C -0.729 174.157 174.900 -0.023 0.000 1.150 229 G CA -0.579 44.529 45.100 0.014 0.000 0.923 229 G HN 0.557 nan 8.290 nan 0.000 0.485 230 N N 0.391 119.059 118.700 -0.053 0.000 2.623 230 N HA 0.290 5.030 4.740 0.000 0.000 0.256 230 N C 1.119 176.502 175.510 -0.212 0.000 1.045 230 N CA -0.136 52.858 53.050 -0.093 0.000 0.863 230 N CB 1.373 39.841 38.487 -0.031 0.000 1.182 230 N HN 0.465 nan 8.380 nan 0.000 0.523 231 G N 1.149 109.663 108.800 -0.476 0.000 2.534 231 G HA2 0.286 4.246 3.960 0.000 0.000 0.217 231 G HA3 0.286 4.246 3.960 0.000 0.000 0.217 231 G C 0.889 175.449 174.900 -0.566 0.000 1.128 231 G CA 0.584 45.190 45.100 -0.823 0.000 0.784 231 G HN 0.986 nan 8.290 nan 0.000 0.542 232 G N 0.275 108.848 108.800 -0.378 0.000 2.498 232 G HA2 -0.234 3.726 3.960 0.000 0.000 0.251 232 G HA3 -0.234 3.726 3.960 0.000 0.000 0.251 232 G C -0.950 173.832 174.900 -0.196 0.000 1.170 232 G CA 0.288 45.266 45.100 -0.203 0.000 0.944 232 G HN 0.205 nan 8.290 nan 0.000 0.567 233 P HA -0.027 nan 4.420 nan 0.000 0.215 233 P C 1.430 178.719 177.300 -0.019 0.000 1.153 233 P CA 2.165 65.235 63.100 -0.049 0.000 0.853 233 P CB -0.102 31.594 31.700 -0.006 0.000 0.788 234 N N -1.493 117.236 118.700 0.048 0.000 2.463 234 N HA 0.101 4.841 4.740 0.000 0.000 0.183 234 N C 0.713 176.252 175.510 0.047 0.000 1.064 234 N CA 0.190 53.270 53.050 0.050 0.000 0.879 234 N CB 0.035 38.571 38.487 0.082 0.000 1.148 234 N HN 0.162 nan 8.380 nan 0.000 0.451 235 L N 1.600 122.852 121.223 0.048 0.000 2.436 235 L HA 0.272 4.612 4.340 0.000 0.000 0.265 235 L C 0.060 176.949 176.870 0.031 0.000 1.168 235 L CA -0.354 54.509 54.840 0.038 0.000 0.815 235 L CB 1.112 43.188 42.059 0.029 0.000 1.109 235 L HN -0.251 nan 8.230 nan 0.000 0.462 236 V N 1.439 121.382 119.914 0.048 0.000 2.417 236 V HA 0.230 4.350 4.120 0.000 0.000 0.291 236 V C 0.148 176.295 176.094 0.089 0.000 1.024 236 V CA -0.325 62.013 62.300 0.062 0.000 0.861 236 V CB 1.726 33.587 31.823 0.062 0.000 0.985 236 V HN 0.814 nan 8.190 nan 0.000 0.436 237 S N 3.132 118.902 115.700 0.117 0.000 2.508 237 S HA 0.387 4.857 4.470 0.000 0.000 0.284 237 S C 0.290 175.026 174.600 0.227 0.000 1.192 237 S CA -0.438 57.872 58.200 0.182 0.000 1.070 237 S CB 1.169 64.512 63.200 0.238 0.000 1.004 237 S HN 0.715 nan 8.310 nan 0.000 0.493 238 S N 4.738 120.588 115.700 0.250 0.000 3.315 238 S HA 0.299 4.769 4.470 0.000 0.000 0.195 238 S C -0.493 174.325 174.600 0.363 0.000 1.394 238 S CA -0.484 57.873 58.200 0.261 0.000 0.983 238 S CB -0.708 62.617 63.200 0.208 0.000 1.370 238 S HN 0.654 nan 8.310 nan 0.000 0.491 239 F N 3.649 123.757 119.950 0.264 0.000 2.608 239 F HA 0.275 4.802 4.527 0.000 0.000 0.380 239 F C 0.381 176.471 175.800 0.484 0.000 1.083 239 F CA 0.395 58.594 58.000 0.332 0.000 1.266 239 F CB 0.211 39.355 39.000 0.239 0.000 1.076 239 F HN 0.561 nan 8.300 nan 0.000 0.574 240 H N 3.056 121.852 119.070 -0.457 0.000 3.064 240 H HA 0.602 5.158 4.556 0.000 0.000 0.352 240 H C -1.973 173.046 175.328 -0.514 0.000 1.260 240 H CA -0.862 55.002 56.048 -0.306 0.000 1.160 240 H CB 1.505 31.262 29.762 -0.009 0.000 1.879 240 H HN 0.343 nan 8.280 nan 0.000 0.544 241 V N 5.723 124.919 119.914 -1.197 0.000 2.350 241 V HA 0.271 4.391 4.120 0.000 0.000 0.285 241 V C 0.330 175.838 176.094 -0.976 0.000 1.014 241 V CA -0.653 61.123 62.300 -0.874 0.000 0.831 241 V CB 0.951 32.351 31.823 -0.705 0.000 1.000 241 V HN 0.668 nan 8.190 nan 0.000 0.433 242 I N 4.934 125.199 120.570 -0.509 0.000 2.662 242 I HA 0.294 4.464 4.170 0.000 0.000 0.285 242 I C 1.435 177.487 176.117 -0.108 0.000 1.161 242 I CA 1.508 62.699 61.300 -0.181 0.000 1.415 242 I CB 0.239 38.242 38.000 0.004 0.000 1.385 242 I HN 0.951 nan 8.210 nan 0.000 0.552 243 G N 3.908 112.669 108.800 -0.065 0.000 2.176 243 G HA2 -0.220 3.740 3.960 0.000 0.000 0.232 243 G HA3 -0.220 3.740 3.960 0.000 0.000 0.232 243 G C -0.146 174.798 174.900 0.073 0.000 0.986 243 G CA 0.065 45.181 45.100 0.026 0.000 0.643 243 G HN 0.606 nan 8.290 nan 0.000 0.522 244 E N -0.711 119.371 120.200 -0.195 0.000 2.446 244 E HA 0.812 5.162 4.350 0.000 0.000 0.276 244 E C -0.736 175.568 176.600 -0.493 0.000 0.969 244 E CA -0.801 55.376 56.400 -0.370 0.000 0.800 244 E CB 1.542 30.811 29.700 -0.719 0.000 1.341 244 E HN 0.317 nan 8.360 nan 0.000 0.460 245 I N 1.924 122.248 120.570 -0.411 0.000 2.608 245 I HA 0.378 4.548 4.170 0.000 0.000 0.295 245 I C -0.592 175.386 176.117 -0.232 0.000 1.049 245 I CA -0.889 60.194 61.300 -0.361 0.000 1.063 245 I CB 1.573 39.491 38.000 -0.137 0.000 1.248 245 I HN 0.437 nan 8.210 nan 0.000 0.424 246 F N 4.241 124.191 119.950 0.001 0.000 2.471 246 F HA 0.077 4.604 4.527 0.000 0.000 0.365 246 F C 1.277 177.138 175.800 0.102 0.000 1.095 246 F CA -0.417 57.645 58.000 0.103 0.000 1.174 246 F CB 0.476 39.552 39.000 0.127 0.000 1.105 246 F HN 0.547 nan 8.300 nan 0.000 0.535 247 D N 2.498 123.092 120.400 0.323 0.000 2.097 247 D HA -0.056 4.584 4.640 0.000 0.000 0.197 247 D C 0.482 176.872 176.300 0.150 0.000 0.984 247 D CA 1.531 55.642 54.000 0.186 0.000 0.826 247 D CB 0.240 41.134 40.800 0.158 0.000 0.973 247 D HN 0.456 nan 8.370 nan 0.000 0.460 248 K N 0.019 120.519 120.400 0.167 0.000 2.422 248 K HA 0.582 4.902 4.320 0.000 0.000 0.251 248 K C -1.213 175.441 176.600 0.090 0.000 0.933 248 K CA -0.655 55.678 56.287 0.076 0.000 0.798 248 K CB 3.659 36.170 32.500 0.018 0.000 1.238 248 K HN -0.291 nan 8.250 nan 0.000 0.428 249 V N 3.082 123.007 119.914 0.018 0.000 2.524 249 V HA 0.212 4.332 4.120 0.000 0.000 0.297 249 V C -1.458 174.637 176.094 0.002 0.000 1.035 249 V CA -0.919 61.402 62.300 0.034 0.000 0.867 249 V CB 1.010 32.861 31.823 0.048 0.000 1.004 249 V HN 0.628 nan 8.190 nan 0.000 0.426 250 Y N 3.618 123.891 120.300 -0.045 0.000 2.613 250 Y HA 0.271 4.821 4.550 -0.000 0.000 0.354 250 Y C 0.722 176.606 175.900 -0.026 0.000 1.063 250 Y CA -0.481 57.602 58.100 -0.029 0.000 1.384 250 Y CB 0.651 39.088 38.460 -0.039 0.000 1.199 250 Y HN 0.437 nan 8.280 nan 0.000 0.517 251 V N 4.685 124.644 119.914 0.075 0.000 2.555 251 V HA -0.185 3.935 4.120 0.000 0.000 0.299 251 V C 0.856 176.988 176.094 0.063 0.000 1.012 251 V CA 0.338 62.674 62.300 0.060 0.000 1.180 251 V CB -0.471 31.376 31.823 0.040 0.000 0.887 251 V HN 0.898 nan 8.190 nan 0.000 0.476 252 E N 3.309 123.541 120.200 0.054 0.000 2.660 252 E HA -0.319 4.031 4.350 0.000 0.000 0.260 252 E C 1.282 177.896 176.600 0.024 0.000 1.122 252 E CA 0.546 56.971 56.400 0.042 0.000 0.755 252 E CB -1.435 28.294 29.700 0.047 0.000 1.345 252 E HN 1.500 nan 8.360 nan 0.000 0.421 253 G N -1.499 107.318 108.800 0.027 0.000 2.162 253 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 253 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 253 G C 0.506 175.396 174.900 -0.016 0.000 0.976 253 G CA 0.511 45.597 45.100 -0.023 0.000 0.655 253 G HN 0.732 nan 8.290 nan 0.000 0.533 254 G N -0.875 107.958 108.800 0.056 0.000 2.543 254 G HA2 0.535 4.495 3.960 0.000 0.000 0.267 254 G HA3 0.535 4.495 3.960 0.000 0.000 0.267 254 G C 0.862 175.852 174.900 0.151 0.000 1.406 254 G CA 0.517 45.662 45.100 0.075 0.000 1.048 254 G HN 0.397 nan 8.290 nan 0.000 0.548 255 K N -1.506 118.965 120.400 0.117 0.000 2.217 255 K HA 0.073 4.393 4.320 0.000 0.000 0.202 255 K C 0.946 177.571 176.600 0.042 0.000 1.051 255 K CA -0.182 56.175 56.287 0.117 0.000 0.952 255 K CB -0.281 32.267 32.500 0.080 0.000 0.736 255 K HN 0.188 nan 8.250 nan 0.000 0.453 256 L N 2.109 123.346 121.223 0.023 0.000 2.499 256 L HA 0.149 4.489 4.340 0.000 0.000 0.273 256 L C -0.624 176.188 176.870 -0.096 0.000 1.195 256 L CA 0.757 55.582 54.840 -0.024 0.000 0.882 256 L CB 0.468 42.529 42.059 0.003 0.000 1.133 256 L HN 0.067 nan 8.230 nan 0.000 0.483 257 I N 5.382 125.861 120.570 -0.152 0.000 2.406 257 I HA 0.324 4.494 4.170 0.000 0.000 0.290 257 I C -0.099 175.947 176.117 -0.119 0.000 0.999 257 I CA -0.425 60.732 61.300 -0.238 0.000 1.124 257 I CB 1.548 39.323 38.000 -0.376 0.000 1.289 257 I HN 0.668 nan 8.210 nan 0.000 0.441 258 N N 4.715 123.368 118.700 -0.077 0.000 2.459 258 N HA 0.512 5.252 4.740 0.000 0.000 0.288 258 N C -1.244 174.270 175.510 0.007 0.000 1.186 258 N CA -0.593 52.449 53.050 -0.014 0.000 0.917 258 N CB 1.617 40.119 38.487 0.025 0.000 1.219 258 N HN 0.552 nan 8.380 nan 0.000 0.525 259 E N 0.458 120.677 120.200 0.033 0.000 2.340 259 E HA 0.267 4.617 4.350 0.000 0.000 0.273 259 E C -1.303 175.340 176.600 0.073 0.000 0.891 259 E CA -0.805 55.627 56.400 0.054 0.000 0.757 259 E CB 1.716 31.433 29.700 0.028 0.000 1.231 259 E HN 0.679 nan 8.360 nan 0.000 0.439 260 N N -0.124 118.632 118.700 0.094 0.000 2.726 260 N HA -0.153 4.587 4.740 0.000 0.000 0.253 260 N C -1.329 174.230 175.510 0.082 0.000 1.059 260 N CA -0.073 53.022 53.050 0.074 0.000 0.701 260 N CB -0.787 37.725 38.487 0.043 0.000 0.899 260 N HN 0.049 nan 8.380 nan 0.000 0.548 261 V N 1.272 121.275 119.914 0.148 0.000 2.459 261 V HA 0.146 4.266 4.120 0.000 0.000 0.295 261 V C 1.356 177.519 176.094 0.114 0.000 1.029 261 V CA -0.460 61.943 62.300 0.172 0.000 0.874 261 V CB 1.799 33.786 31.823 0.274 0.000 0.985 261 V HN 0.380 nan 8.190 nan 0.000 0.438 262 Q N 2.905 122.725 119.800 0.034 0.000 2.212 262 Q HA 0.110 4.450 4.340 0.000 0.000 0.199 262 Q C 0.730 176.771 176.000 0.068 0.000 0.950 262 Q CA 0.842 56.614 55.803 -0.050 0.000 0.863 262 Q CB 0.632 29.340 28.738 -0.049 0.000 0.944 262 Q HN 0.585 nan 8.270 nan 0.000 0.465 263 S N 0.415 116.221 115.700 0.177 0.000 2.592 263 S HA 0.374 4.844 4.470 0.000 0.000 0.275 263 S C -0.936 173.845 174.600 0.302 0.000 1.169 263 S CA -0.547 57.821 58.200 0.280 0.000 0.958 263 S CB 1.770 65.008 63.200 0.063 0.000 1.095 263 S HN 0.349 nan 8.310 nan 0.000 0.471 264 T N 3.025 117.820 114.554 0.401 0.000 2.918 264 T HA 0.639 4.989 4.350 0.000 0.000 0.286 264 T C -0.169 174.675 174.700 0.241 0.000 1.026 264 T CA -0.938 61.325 62.100 0.271 0.000 1.031 264 T CB 0.795 69.793 68.868 0.217 0.000 1.046 264 T HN 0.511 nan 8.240 nan 0.000 0.479 265 I N 2.474 123.143 120.570 0.165 0.000 2.416 265 I HA 0.254 4.424 4.170 0.000 0.000 0.288 265 I C -0.179 176.010 176.117 0.121 0.000 1.051 265 I CA -0.778 60.606 61.300 0.140 0.000 1.375 265 I CB 0.922 38.983 38.000 0.101 0.000 1.407 265 I HN 0.475 nan 8.210 nan 0.000 0.516 266 V N 9.294 129.281 119.914 0.122 0.000 2.313 266 V HA 0.282 4.402 4.120 0.000 0.000 0.278 266 V C -2.141 173.992 176.094 0.066 0.000 1.017 266 V CA -1.776 60.570 62.300 0.077 0.000 0.823 266 V CB 1.444 33.299 31.823 0.055 0.000 1.010 266 V HN 0.594 nan 8.190 nan 0.000 0.443 267 P HA 0.139 nan 4.420 nan 0.000 0.268 267 P C -0.100 177.225 177.300 0.041 0.000 1.208 267 P CA 0.066 63.197 63.100 0.053 0.000 0.777 267 P CB 0.546 32.280 31.700 0.057 0.000 0.875 268 A N 2.388 125.228 122.820 0.034 0.000 2.477 268 A HA 0.434 4.754 4.320 0.000 0.000 0.246 268 A C 1.477 179.082 177.584 0.035 0.000 1.078 268 A CA 0.520 52.563 52.037 0.009 0.000 0.770 268 A CB -1.362 17.642 19.000 0.005 0.000 1.011 268 A HN 0.877 nan 8.150 nan 0.000 0.494 269 G N 1.262 110.067 108.800 0.009 0.000 2.203 269 G HA2 0.074 4.034 3.960 0.000 0.000 0.263 269 G HA3 0.074 4.034 3.960 0.000 0.000 0.263 269 G C 0.745 175.761 174.900 0.193 0.000 1.012 269 G CA 1.006 46.170 45.100 0.107 0.000 0.749 269 G HN 1.937 nan 8.290 nan 0.000 0.512 270 G N -1.492 107.367 108.800 0.099 0.000 3.140 270 G HA2 1.002 4.962 3.960 0.000 0.000 0.271 270 G HA3 1.002 4.962 3.960 0.000 0.000 0.271 270 G C -0.145 174.783 174.900 0.048 0.000 1.370 270 G CA 0.510 45.671 45.100 0.103 0.000 1.014 270 G HN 1.690 nan 8.290 nan 0.000 0.541 271 S N -2.454 113.262 115.700 0.026 0.000 2.752 271 S HA 0.907 5.377 4.470 0.000 0.000 0.284 271 S C -0.754 173.832 174.600 -0.023 0.000 1.189 271 S CA -0.032 58.161 58.200 -0.010 0.000 0.835 271 S CB 1.530 64.718 63.200 -0.020 0.000 1.192 271 S HN 2.363 nan 8.310 nan 0.000 0.506 272 A N 0.007 122.795 122.820 -0.054 0.000 2.605 272 A HA 0.758 5.078 4.320 0.000 0.000 0.294 272 A C -1.755 175.770 177.584 -0.098 0.000 1.062 272 A CA -0.758 51.247 52.037 -0.054 0.000 0.682 272 A CB 0.880 19.841 19.000 -0.065 0.000 1.278 272 A HN 0.893 nan 8.150 nan 0.000 0.410 273 I N 1.761 122.288 120.570 -0.070 0.000 2.418 273 I HA 0.540 4.710 4.170 0.000 0.000 0.287 273 I C -0.489 175.589 176.117 -0.065 0.000 1.008 273 I CA -1.054 60.149 61.300 -0.162 0.000 1.104 273 I CB 1.945 39.723 38.000 -0.370 0.000 1.264 273 I HN 0.615 nan 8.210 nan 0.000 0.438 274 V N 2.197 122.009 119.914 -0.170 0.000 2.680 274 V HA 0.671 4.791 4.120 0.000 0.000 0.309 274 V C -0.661 175.427 176.094 -0.011 0.000 1.052 274 V CA -0.432 61.775 62.300 -0.155 0.000 0.908 274 V CB 1.991 33.477 31.823 -0.562 0.000 1.001 274 V HN 0.756 nan 8.190 nan 0.000 0.431 275 E N 3.715 123.988 120.200 0.121 0.000 2.293 275 E HA 0.786 5.136 4.350 0.000 0.000 0.270 275 E C -1.622 175.146 176.600 0.279 0.000 0.879 275 E CA -0.496 55.946 56.400 0.070 0.000 0.756 275 E CB 2.739 32.469 29.700 0.050 0.000 1.208 275 E HN 0.838 nan 8.360 nan 0.000 0.428 276 F N -0.480 119.533 119.950 0.105 0.000 2.665 276 F HA 0.475 5.002 4.527 0.000 0.000 0.308 276 F C -1.287 174.527 175.800 0.024 0.000 1.112 276 F CA -1.249 56.803 58.000 0.087 0.000 0.972 276 F CB 1.096 40.169 39.000 0.121 0.000 1.295 276 F HN 0.123 nan 8.300 nan 0.000 0.440 277 K N 2.407 122.925 120.400 0.198 0.000 2.211 277 K HA 0.645 4.965 4.320 0.000 0.000 0.275 277 K C -1.563 175.117 176.600 0.134 0.000 1.024 277 K CA -0.674 55.663 56.287 0.083 0.000 0.887 277 K CB 1.703 34.236 32.500 0.056 0.000 1.084 277 K HN 0.744 nan 8.250 nan 0.000 0.463 278 V N 5.724 125.680 119.914 0.071 0.000 2.322 278 V HA 0.028 4.148 4.120 0.000 0.000 0.258 278 V C -0.176 175.929 176.094 0.019 0.000 1.074 278 V CA -0.345 61.959 62.300 0.007 0.000 0.909 278 V CB 0.542 32.330 31.823 -0.059 0.000 1.090 278 V HN 0.863 nan 8.190 nan 0.000 0.486 279 D N 3.681 124.103 120.400 0.036 0.000 2.340 279 D HA 0.143 4.783 4.640 0.000 0.000 0.220 279 D C 0.405 176.746 176.300 0.067 0.000 1.039 279 D CA 0.267 54.296 54.000 0.048 0.000 0.866 279 D CB 0.529 41.356 40.800 0.044 0.000 0.913 279 D HN 0.535 nan 8.370 nan 0.000 0.523 280 I N -2.013 118.619 120.570 0.104 0.000 2.692 280 I HA 0.437 4.607 4.170 0.000 0.000 0.293 280 I C -3.064 173.178 176.117 0.207 0.000 1.200 280 I CA -2.601 58.778 61.300 0.131 0.000 1.036 280 I CB 2.531 40.604 38.000 0.121 0.000 1.258 280 I HN -0.372 nan 8.210 nan 0.000 0.421 281 P HA 0.456 nan 4.420 nan 0.000 0.269 281 P C -0.121 177.270 177.300 0.152 0.000 1.211 281 P CA 0.533 63.729 63.100 0.160 0.000 0.781 281 P CB 0.509 32.263 31.700 0.089 0.000 0.877 282 G N 0.377 109.249 108.800 0.119 0.000 2.359 282 G HA2 0.012 3.972 3.960 0.000 0.000 0.303 282 G HA3 0.012 3.972 3.960 0.000 0.000 0.303 282 G C -1.759 173.064 174.900 -0.129 0.000 1.293 282 G CA -0.814 44.243 45.100 -0.072 0.000 0.964 282 G HN 0.452 nan 8.290 nan 0.000 0.531 283 N N 0.076 118.593 118.700 -0.306 0.000 2.424 283 N HA 0.570 5.310 4.740 0.000 0.000 0.271 283 N C -1.464 173.772 175.510 -0.457 0.000 0.985 283 N CA -0.085 52.836 53.050 -0.214 0.000 0.921 283 N CB 1.308 39.726 38.487 -0.115 0.000 1.149 283 N HN 0.406 nan 8.380 nan 0.000 0.492 284 Y N -0.089 120.190 120.300 -0.034 0.000 2.335 284 Y HA 0.276 4.827 4.550 0.000 0.000 0.338 284 Y C 0.987 176.835 175.900 -0.086 0.000 0.977 284 Y CA -0.902 57.152 58.100 -0.076 0.000 1.114 284 Y CB 1.662 40.071 38.460 -0.086 0.000 1.182 284 Y HN 0.300 nan 8.280 nan 0.000 0.463 285 T N 4.172 118.719 114.554 -0.010 0.000 2.771 285 T HA 0.646 4.996 4.350 0.000 0.000 0.281 285 T C -0.650 173.995 174.700 -0.092 0.000 0.982 285 T CA -0.851 61.230 62.100 -0.032 0.000 0.978 285 T CB -0.039 68.818 68.868 -0.019 0.000 0.930 285 T HN 0.548 nan 8.240 nan 0.000 0.447 286 L N 4.625 125.788 121.223 -0.100 0.000 2.371 286 L HA 0.813 5.153 4.340 0.000 0.000 0.272 286 L C 0.300 177.162 176.870 -0.014 0.000 1.124 286 L CA -1.072 53.650 54.840 -0.197 0.000 0.816 286 L CB 0.676 42.584 42.059 -0.252 0.000 1.129 286 L HN 0.677 nan 8.230 nan 0.000 0.448 287 V N -1.664 118.244 119.914 -0.010 0.000 3.206 287 V HA 0.510 4.630 4.120 0.000 0.000 0.305 287 V C -1.344 174.919 176.094 0.281 0.000 1.257 287 V CA -0.876 61.531 62.300 0.178 0.000 1.057 287 V CB 2.277 34.050 31.823 -0.082 0.000 1.075 287 V HN 0.741 nan 8.190 nan 0.000 0.443 288 D N 0.444 120.981 120.400 0.228 0.000 2.274 288 D HA 0.259 4.899 4.640 0.000 0.000 0.239 288 D C 0.481 176.861 176.300 0.133 0.000 1.104 288 D CA -0.000 54.141 54.000 0.236 0.000 0.840 288 D CB 1.007 41.879 40.800 0.120 0.000 1.100 288 D HN 0.800 nan 8.370 nan 0.000 0.477 289 H N 2.562 121.706 119.070 0.124 0.000 2.562 289 H HA 0.036 4.593 4.556 0.000 0.000 0.272 289 H C 0.002 175.370 175.328 0.067 0.000 1.019 289 H CA 0.362 56.449 56.048 0.065 0.000 1.160 289 H CB 0.396 30.152 29.762 -0.011 0.000 1.334 289 H HN 0.160 nan 8.280 nan 0.000 0.611 290 S N 1.912 117.723 115.700 0.184 0.000 4.183 290 S HA 0.040 4.510 4.470 0.000 0.000 0.195 290 S C 1.753 176.435 174.600 0.136 0.000 1.421 290 S CA -0.447 57.855 58.200 0.169 0.000 0.920 290 S CB -0.444 62.836 63.200 0.134 0.000 1.525 290 S HN 0.313 nan 8.310 nan 0.000 0.447 291 I N 1.424 122.056 120.570 0.103 0.000 2.247 291 I HA -0.300 3.870 4.170 0.000 0.000 0.249 291 I C 1.590 177.697 176.117 -0.016 0.000 1.027 291 I CA 1.941 63.239 61.300 -0.003 0.000 1.316 291 I CB -0.907 37.065 38.000 -0.047 0.000 1.007 291 I HN 0.522 nan 8.210 nan 0.000 0.430 292 F N 0.412 120.399 119.950 0.063 0.000 2.451 292 F HA -0.121 4.406 4.527 0.000 0.000 0.299 292 F C 2.489 178.290 175.800 0.002 0.000 1.101 292 F CA 0.797 58.827 58.000 0.050 0.000 1.436 292 F CB -0.381 38.633 39.000 0.025 0.000 1.074 292 F HN 0.084 nan 8.300 nan 0.000 0.553 293 R N -0.292 120.270 120.500 0.104 0.000 2.090 293 R HA -0.019 4.321 4.340 0.000 0.000 0.228 293 R C 2.453 178.695 176.300 -0.097 0.000 1.110 293 R CA 1.039 57.139 56.100 -0.001 0.000 0.973 293 R CB -0.591 29.698 30.300 -0.017 0.000 0.869 293 R HN 0.242 nan 8.270 nan 0.000 0.440 294 A N 0.689 123.413 122.820 -0.159 0.000 1.841 294 A HA -0.088 4.232 4.320 0.000 0.000 0.214 294 A C 1.681 178.969 177.584 -0.492 0.000 1.195 294 A CA 1.108 52.921 52.037 -0.373 0.000 0.611 294 A CB -0.498 18.176 19.000 -0.543 0.000 0.835 294 A HN 0.239 nan 8.150 nan 0.000 0.443 295 F N -0.172 119.707 119.950 -0.118 0.000 2.789 295 F HA 0.136 4.663 4.527 0.000 0.000 0.300 295 F C 1.945 177.698 175.800 -0.079 0.000 1.132 295 F CA 0.484 58.416 58.000 -0.114 0.000 1.404 295 F CB 0.185 39.077 39.000 -0.180 0.000 1.114 295 F HN 0.255 nan 8.300 nan 0.000 0.584 296 N N -0.665 118.070 118.700 0.057 0.000 2.297 296 N HA 0.079 4.819 4.740 0.000 0.000 0.208 296 N C 1.085 176.576 175.510 -0.032 0.000 1.176 296 N CA 0.281 53.363 53.050 0.053 0.000 0.882 296 N CB 0.436 39.014 38.487 0.150 0.000 1.134 296 N HN 0.249 nan 8.380 nan 0.000 0.489 297 K N 0.114 120.478 120.400 -0.060 0.000 2.402 297 K HA 0.243 4.563 4.320 0.000 0.000 0.204 297 K C 0.588 177.137 176.600 -0.084 0.000 1.056 297 K CA 0.272 56.485 56.287 -0.123 0.000 1.069 297 K CB 1.620 34.052 32.500 -0.113 0.000 0.888 297 K HN 0.148 nan 8.250 nan 0.000 0.546 298 G N 1.367 110.118 108.800 -0.081 0.000 2.179 298 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 298 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 298 G C 0.393 175.201 174.900 -0.154 0.000 0.990 298 G CA -0.049 45.012 45.100 -0.065 0.000 0.646 298 G HN 0.314 nan 8.290 nan 0.000 0.517 299 A N 0.438 123.102 122.820 -0.260 0.000 3.052 299 A HA 0.648 4.968 4.320 0.000 0.000 0.266 299 A C 0.243 177.713 177.584 -0.189 0.000 1.855 299 A CA 0.740 52.475 52.037 -0.503 0.000 1.473 299 A CB -0.349 18.355 19.000 -0.494 0.000 1.038 299 A HN 1.321 nan 8.150 nan 0.000 0.619 300 L N 1.089 122.317 121.223 0.008 0.000 2.439 300 L HA 0.743 5.083 4.340 0.000 0.000 0.270 300 L C 0.045 177.050 176.870 0.226 0.000 0.972 300 L CA -0.392 54.502 54.840 0.090 0.000 0.836 300 L CB 1.894 43.855 42.059 -0.163 0.000 1.255 300 L HN 0.455 nan 8.230 nan 0.000 0.404 301 G N 3.131 112.058 108.800 0.212 0.000 2.630 301 G HA2 0.685 4.645 3.960 0.000 0.000 0.296 301 G HA3 0.685 4.645 3.960 0.000 0.000 0.296 301 G C -1.784 173.122 174.900 0.010 0.000 1.285 301 G CA -0.445 44.713 45.100 0.098 0.000 0.958 301 G HN 0.530 nan 8.290 nan 0.000 0.479 302 Q N -0.734 119.059 119.800 -0.013 0.000 2.331 302 Q HA 0.489 4.829 4.340 0.000 0.000 0.272 302 Q C -1.747 174.231 176.000 -0.036 0.000 1.062 302 Q CA -0.855 54.941 55.803 -0.012 0.000 0.806 302 Q CB 3.078 31.817 28.738 0.002 0.000 1.312 302 Q HN 0.369 nan 8.270 nan 0.000 0.431 303 L N 2.180 123.413 121.223 0.017 0.000 2.345 303 L HA 0.436 4.776 4.340 0.000 0.000 0.274 303 L C -1.412 175.540 176.870 0.136 0.000 0.999 303 L CA -0.223 54.630 54.840 0.020 0.000 0.849 303 L CB 1.137 43.233 42.059 0.060 0.000 1.220 303 L HN 0.411 nan 8.230 nan 0.000 0.422 304 K N 4.295 124.747 120.400 0.087 0.000 2.248 304 K HA 0.596 4.916 4.320 0.000 0.000 0.281 304 K C -1.071 175.616 176.600 0.144 0.000 1.054 304 K CA -0.537 55.817 56.287 0.111 0.000 0.903 304 K CB 1.713 34.249 32.500 0.061 0.000 1.077 304 K HN 0.418 nan 8.250 nan 0.000 0.474 305 V N 3.662 123.699 119.914 0.206 0.000 2.384 305 V HA 0.201 4.321 4.120 0.000 0.000 0.287 305 V C -0.106 176.072 176.094 0.140 0.000 1.020 305 V CA -0.789 61.624 62.300 0.188 0.000 0.850 305 V CB 1.280 33.259 31.823 0.260 0.000 0.987 305 V HN 0.736 nan 8.190 nan 0.000 0.436 306 E N 2.438 122.699 120.200 0.101 0.000 2.250 306 E HA 0.815 5.165 4.350 0.000 0.000 0.269 306 E C 0.405 177.047 176.600 0.069 0.000 1.018 306 E CA 0.014 56.460 56.400 0.075 0.000 0.873 306 E CB 2.110 31.846 29.700 0.060 0.000 1.134 306 E HN 0.966 nan 8.360 nan 0.000 0.403 307 G N 0.034 108.868 108.800 0.056 0.000 2.339 307 G HA2 0.361 4.321 3.960 0.000 0.000 0.275 307 G HA3 0.361 4.321 3.960 0.000 0.000 0.275 307 G C -1.711 173.215 174.900 0.044 0.000 1.323 307 G CA -0.398 44.731 45.100 0.049 0.000 0.927 307 G HN 0.620 nan 8.290 nan 0.000 0.486 308 A N -0.391 122.453 122.820 0.040 0.000 2.317 308 A HA 0.768 5.088 4.320 0.000 0.000 0.327 308 A C 0.192 177.798 177.584 0.037 0.000 1.178 308 A CA -0.115 51.942 52.037 0.034 0.000 0.817 308 A CB 1.149 20.165 19.000 0.027 0.000 1.189 308 A HN 0.805 nan 8.150 nan 0.000 0.489 309 E N 1.903 122.123 120.200 0.032 0.000 2.491 309 E HA -0.078 4.272 4.350 0.000 0.000 0.250 309 E C -0.501 176.115 176.600 0.028 0.000 1.061 309 E CA 0.082 56.501 56.400 0.031 0.000 0.942 309 E CB 0.212 29.925 29.700 0.022 0.000 0.957 309 E HN 0.530 nan 8.360 nan 0.000 0.480 310 N N 6.149 124.868 118.700 0.032 0.000 2.589 310 N HA 0.161 4.901 4.740 0.000 0.000 0.232 310 N C -2.227 173.297 175.510 0.024 0.000 1.015 310 N CA -2.142 50.924 53.050 0.028 0.000 0.931 310 N CB 1.320 39.825 38.487 0.031 0.000 1.150 310 N HN 0.293 nan 8.380 nan 0.000 0.512 311 P HA -0.035 nan 4.420 nan 0.000 0.228 311 P C 0.457 177.765 177.300 0.013 0.000 1.151 311 P CA 0.987 64.095 63.100 0.013 0.000 0.770 311 P CB 0.472 32.178 31.700 0.010 0.000 0.786 312 E N -1.251 118.958 120.200 0.015 0.000 2.216 312 E HA -0.069 4.281 4.350 0.000 0.000 0.192 312 E C 1.385 177.995 176.600 0.016 0.000 0.988 312 E CA 0.597 57.005 56.400 0.014 0.000 0.834 312 E CB -0.235 29.473 29.700 0.014 0.000 0.772 312 E HN 0.215 nan 8.360 nan 0.000 0.479 313 I N -0.137 120.445 120.570 0.021 0.000 2.585 313 I HA 0.076 4.246 4.170 0.000 0.000 0.254 313 I C 0.849 176.979 176.117 0.021 0.000 1.129 313 I CA 0.967 62.282 61.300 0.025 0.000 1.455 313 I CB 0.231 38.253 38.000 0.037 0.000 1.111 313 I HN 0.047 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 0.011 0.000 0.988 314 M CB 0.000 32.607 32.600 0.011 0.000 1.302 314 M HN 0.000 nan 8.290 nan 0.000 0.411