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 1e6w_1_C DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLST AKRLVGQGAT AVLLDVPNSE GETEAKKLGG DATA SEQUENCE NCIFAPANVT SEKEVQAALT LAKEKFGRID VAVNCAGIAV AIKTYHEKKN DATA SEQUENCE QVHTLEDFQR VINVNLIGTF NVIRLVAGVM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVVTI APGLFATPLL DATA SEQUENCE TXXXXXXXNF LASQVPFPSR LGDPAEYAHL VQMVIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.584 174.600 -0.027 0.000 1.055 7 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 7 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 8 V N -0.915 118.981 119.914 -0.031 0.000 3.176 8 V HA 0.523 4.622 4.120 -0.034 0.000 0.332 8 V C 0.429 176.501 176.094 -0.037 0.000 1.414 8 V CA 0.116 62.395 62.300 -0.036 0.000 1.133 8 V CB -0.516 31.281 31.823 -0.043 0.000 1.088 8 V HN 0.916 nan 8.190 nan 0.000 0.473 9 K N 1.609 121.992 120.400 -0.029 0.000 2.412 9 K HA 0.445 4.745 4.320 -0.034 0.000 0.281 9 K C 1.341 177.921 176.600 -0.033 0.000 1.027 9 K CA 1.143 57.412 56.287 -0.030 0.000 0.989 9 K CB 0.298 32.786 32.500 -0.020 0.000 0.935 9 K HN 0.794 nan 8.250 nan 0.000 0.475 10 G N 3.224 111.998 108.800 -0.043 0.000 2.205 10 G HA2 -0.270 3.669 3.960 -0.034 0.000 0.261 10 G HA3 -0.270 3.669 3.960 -0.034 0.000 0.261 10 G C 0.102 174.969 174.900 -0.056 0.000 0.980 10 G CA 0.225 45.298 45.100 -0.045 0.000 0.632 10 G HN 0.522 nan 8.290 nan 0.000 0.533 11 L N 0.642 121.830 121.223 -0.059 0.000 2.436 11 L HA 0.529 4.848 4.340 -0.034 0.000 0.265 11 L C 0.654 177.469 176.870 -0.093 0.000 1.168 11 L CA -0.703 54.102 54.840 -0.058 0.000 0.815 11 L CB 1.374 43.404 42.059 -0.049 0.000 1.109 11 L HN -0.040 nan 8.230 nan 0.000 0.462 12 V N 2.144 122.008 119.914 -0.083 0.000 2.347 12 V HA 0.568 4.667 4.120 -0.034 0.000 0.280 12 V C 0.150 176.201 176.094 -0.070 0.000 1.021 12 V CA -0.483 61.745 62.300 -0.119 0.000 0.847 12 V CB 1.300 33.086 31.823 -0.062 0.000 0.990 12 V HN 0.826 nan 8.190 nan 0.000 0.444 13 A N 5.049 127.821 122.820 -0.080 0.000 2.318 13 A HA 0.806 5.105 4.320 -0.034 0.000 0.317 13 A C -0.682 176.893 177.584 -0.015 0.000 1.159 13 A CA -0.532 51.482 52.037 -0.039 0.000 0.799 13 A CB 1.477 20.452 19.000 -0.041 0.000 1.194 13 A HN 0.605 nan 8.150 nan 0.000 0.479 14 V N 4.104 124.020 119.914 0.003 0.000 2.406 14 V HA 0.309 4.409 4.120 -0.034 0.000 0.272 14 V C -0.137 175.969 176.094 0.020 0.000 1.043 14 V CA 0.069 62.381 62.300 0.020 0.000 0.915 14 V CB 0.853 32.686 31.823 0.016 0.000 0.988 14 V HN 0.711 nan 8.190 nan 0.000 0.466 15 I N 4.995 125.586 120.570 0.034 0.000 2.382 15 I HA 0.275 4.424 4.170 -0.034 0.000 0.285 15 I C 0.603 176.747 176.117 0.044 0.000 1.007 15 I CA -0.309 61.014 61.300 0.039 0.000 1.142 15 I CB 2.039 40.066 38.000 0.045 0.000 1.289 15 I HN 0.701 nan 8.210 nan 0.000 0.453 16 T N 1.751 116.325 114.554 0.033 0.000 2.907 16 T HA 0.443 4.773 4.350 -0.034 0.000 0.298 16 T C 1.132 175.850 174.700 0.030 0.000 1.017 16 T CA 0.367 62.486 62.100 0.032 0.000 1.118 16 T CB 1.510 70.388 68.868 0.017 0.000 0.948 16 T HN 1.016 nan 8.240 nan 0.000 0.531 17 G N 1.709 110.532 108.800 0.039 0.000 2.148 17 G HA2 -0.189 3.750 3.960 -0.034 0.000 0.254 17 G HA3 -0.189 3.750 3.960 -0.034 0.000 0.254 17 G C 0.968 175.882 174.900 0.024 0.000 0.981 17 G CA 0.189 45.302 45.100 0.022 0.000 0.670 17 G HN 1.465 nan 8.290 nan 0.000 0.528 18 G N -0.099 108.734 108.800 0.054 0.000 2.776 18 G HA2 0.351 4.291 3.960 -0.034 0.000 0.209 18 G HA3 0.351 4.291 3.960 -0.034 0.000 0.209 18 G C 1.537 176.458 174.900 0.035 0.000 1.145 18 G CA 1.661 46.792 45.100 0.052 0.000 0.791 18 G HN 1.520 nan 8.290 nan 0.000 0.530 19 A N -0.782 122.052 122.820 0.024 0.000 2.208 19 A HA 0.558 4.858 4.320 -0.034 0.000 0.209 19 A C 1.138 178.701 177.584 -0.035 0.000 1.161 19 A CA 0.903 52.919 52.037 -0.034 0.000 0.782 19 A CB 0.117 19.077 19.000 -0.065 0.000 0.816 19 A HN 0.363 nan 8.150 nan 0.000 0.477 20 S N -3.754 111.933 115.700 -0.021 0.000 2.625 20 S HA 0.556 5.006 4.470 -0.034 0.000 0.271 20 S C 0.579 175.160 174.600 -0.032 0.000 1.161 20 S CA 0.453 58.638 58.200 -0.026 0.000 0.820 20 S CB 0.721 63.906 63.200 -0.025 0.000 1.137 20 S HN 1.908 nan 8.310 nan 0.000 0.470 21 G N 2.042 110.824 108.800 -0.029 0.000 2.634 21 G HA2 -0.275 3.665 3.960 -0.034 0.000 0.309 21 G HA3 -0.275 3.665 3.960 -0.034 0.000 0.309 21 G C 0.815 175.669 174.900 -0.077 0.000 1.265 21 G CA 0.688 45.760 45.100 -0.047 0.000 0.998 21 G HN 0.999 nan 8.290 nan 0.000 0.551 22 L N 1.408 122.520 121.223 -0.185 0.000 2.156 22 L HA 0.140 4.460 4.340 -0.034 0.000 0.208 22 L C 3.259 180.042 176.870 -0.145 0.000 1.095 22 L CA 1.573 56.224 54.840 -0.314 0.000 0.770 22 L CB -0.934 40.598 42.059 -0.878 0.000 0.914 22 L HN 0.694 nan 8.230 nan 0.000 0.439 23 G N 0.371 109.106 108.800 -0.108 0.000 2.402 23 G HA2 -0.244 3.696 3.960 -0.034 0.000 0.216 23 G HA3 -0.244 3.696 3.960 -0.034 0.000 0.216 23 G C 1.573 176.484 174.900 0.019 0.000 1.162 23 G CA 0.469 45.565 45.100 -0.008 0.000 0.777 23 G HN 0.203 nan 8.290 nan 0.000 0.539 24 L N 0.899 122.123 121.223 0.002 0.000 2.093 24 L HA 0.094 4.413 4.340 -0.034 0.000 0.208 24 L C 2.780 179.666 176.870 0.027 0.000 1.085 24 L CA 2.328 57.176 54.840 0.013 0.000 0.755 24 L CB -0.578 41.480 42.059 -0.002 0.000 0.904 24 L HN 0.212 nan 8.230 nan 0.000 0.435 25 S N -1.790 113.932 115.700 0.037 0.000 2.387 25 S HA -0.152 4.298 4.470 -0.034 0.000 0.226 25 S C 1.866 176.515 174.600 0.081 0.000 1.026 25 S CA 1.476 59.713 58.200 0.062 0.000 0.972 25 S CB -0.353 62.898 63.200 0.085 0.000 0.814 25 S HN 0.642 nan 8.310 nan 0.000 0.477 26 T N 2.232 116.849 114.554 0.106 0.000 2.684 26 T HA -0.084 4.246 4.350 -0.034 0.000 0.267 26 T C 2.051 176.782 174.700 0.052 0.000 1.036 26 T CA 1.489 63.650 62.100 0.103 0.000 1.148 26 T CB -0.765 68.194 68.868 0.151 0.000 0.863 26 T HN 0.526 nan 8.240 nan 0.000 0.436 27 A N 1.797 124.644 122.820 0.045 0.000 1.883 27 A HA -0.163 4.137 4.320 -0.034 0.000 0.217 27 A C 2.251 179.846 177.584 0.019 0.000 1.186 27 A CA 1.749 53.802 52.037 0.026 0.000 0.624 27 A CB -0.492 18.525 19.000 0.029 0.000 0.822 27 A HN 0.498 nan 8.150 nan 0.000 0.444 28 K N -0.903 119.513 120.400 0.026 0.000 2.103 28 K HA -0.171 4.128 4.320 -0.034 0.000 0.207 28 K C 2.370 178.983 176.600 0.021 0.000 1.048 28 K CA 1.539 57.839 56.287 0.022 0.000 0.930 28 K CB -0.172 32.344 32.500 0.026 0.000 0.716 28 K HN 0.499 nan 8.250 nan 0.000 0.444 29 R N 1.196 121.714 120.500 0.030 0.000 2.073 29 R HA -0.035 4.285 4.340 -0.034 0.000 0.229 29 R C 2.211 178.516 176.300 0.008 0.000 1.120 29 R CA 0.848 56.965 56.100 0.028 0.000 0.967 29 R CB -0.087 30.239 30.300 0.043 0.000 0.862 29 R HN 0.110 nan 8.270 nan 0.000 0.436 30 L N 0.245 121.467 121.223 -0.001 0.000 2.056 30 L HA -0.117 4.203 4.340 -0.034 0.000 0.207 30 L C 2.438 179.292 176.870 -0.027 0.000 1.078 30 L CA 0.766 55.593 54.840 -0.020 0.000 0.749 30 L CB -0.378 41.664 42.059 -0.028 0.000 0.901 30 L HN 0.048 nan 8.230 nan 0.000 0.433 31 V N 0.507 120.407 119.914 -0.024 0.000 2.407 31 V HA -0.218 3.882 4.120 -0.034 0.000 0.248 31 V C 2.601 178.685 176.094 -0.017 0.000 1.055 31 V CA 2.024 64.306 62.300 -0.030 0.000 1.049 31 V CB -1.233 30.578 31.823 -0.020 0.000 0.662 31 V HN 0.585 nan 8.190 nan 0.000 0.455 32 G N -1.173 107.624 108.800 -0.005 0.000 2.470 32 G HA2 -0.190 3.750 3.960 -0.034 0.000 0.220 32 G HA3 -0.190 3.750 3.960 -0.034 0.000 0.220 32 G C 1.350 176.248 174.900 -0.002 0.000 1.121 32 G CA 0.266 45.366 45.100 0.000 0.000 0.766 32 G HN 0.503 nan 8.290 nan 0.000 0.553 33 Q N -0.209 119.587 119.800 -0.008 0.000 2.403 33 Q HA 0.187 4.507 4.340 -0.034 0.000 0.203 33 Q C 1.612 177.600 176.000 -0.019 0.000 0.932 33 Q CA 0.628 56.424 55.803 -0.011 0.000 0.945 33 Q CB 0.703 29.433 28.738 -0.014 0.000 1.045 33 Q HN 0.552 nan 8.270 nan 0.000 0.511 34 G N 0.186 108.971 108.800 -0.025 0.000 2.163 34 G HA2 -0.196 3.744 3.960 -0.034 0.000 0.213 34 G HA3 -0.196 3.744 3.960 -0.034 0.000 0.213 34 G C 0.282 175.152 174.900 -0.051 0.000 0.991 34 G CA 0.024 45.105 45.100 -0.032 0.000 0.653 34 G HN 0.548 nan 8.290 nan 0.000 0.518 35 A N -0.236 122.546 122.820 -0.062 0.000 2.247 35 A HA 0.957 5.257 4.320 -0.034 0.000 0.313 35 A C 0.672 178.168 177.584 -0.146 0.000 1.109 35 A CA 0.688 52.667 52.037 -0.095 0.000 0.890 35 A CB 0.716 19.665 19.000 -0.085 0.000 1.239 35 A HN 1.629 nan 8.150 nan 0.000 0.506 36 T N -2.077 112.338 114.554 -0.230 0.000 2.855 36 T HA 0.747 5.076 4.350 -0.034 0.000 0.281 36 T C -0.480 174.028 174.700 -0.318 0.000 1.007 36 T CA -0.011 61.850 62.100 -0.398 0.000 1.009 36 T CB 1.550 69.915 68.868 -0.838 0.000 0.983 36 T HN 1.689 nan 8.240 nan 0.000 0.455 37 A N 2.245 124.919 122.820 -0.244 0.000 2.374 37 A HA 0.707 5.007 4.320 -0.034 0.000 0.305 37 A C -0.664 176.921 177.584 0.001 0.000 1.053 37 A CA -0.824 51.158 52.037 -0.093 0.000 0.726 37 A CB 1.594 20.575 19.000 -0.031 0.000 1.229 37 A HN 0.845 nan 8.150 nan 0.000 0.431 38 V N 3.413 123.361 119.914 0.057 0.000 2.394 38 V HA 0.335 4.434 4.120 -0.034 0.000 0.282 38 V C -0.150 176.014 176.094 0.115 0.000 1.031 38 V CA -0.281 62.100 62.300 0.134 0.000 0.881 38 V CB 1.219 33.129 31.823 0.145 0.000 0.982 38 V HN 0.722 nan 8.190 nan 0.000 0.451 39 L N 6.100 127.426 121.223 0.172 0.000 2.255 39 L HA 0.504 4.823 4.340 -0.034 0.000 0.289 39 L C -0.287 176.725 176.870 0.236 0.000 1.046 39 L CA -0.186 54.772 54.840 0.198 0.000 0.816 39 L CB 1.083 43.287 42.059 0.242 0.000 1.197 39 L HN 0.507 nan 8.230 nan 0.000 0.427 40 L N 4.564 125.864 121.223 0.129 0.000 2.257 40 L HA 0.524 4.844 4.340 -0.034 0.000 0.290 40 L C -0.851 176.095 176.870 0.126 0.000 1.044 40 L CA 0.228 55.103 54.840 0.057 0.000 0.810 40 L CB 0.828 42.893 42.059 0.009 0.000 1.193 40 L HN 0.639 nan 8.230 nan 0.000 0.425 41 D N 2.679 123.197 120.400 0.197 0.000 2.671 41 D HA 0.220 4.839 4.640 -0.034 0.000 0.273 41 D C -1.021 175.427 176.300 0.246 0.000 1.264 41 D CA -0.267 53.877 54.000 0.241 0.000 0.788 41 D CB 2.534 43.499 40.800 0.275 0.000 1.324 41 D HN 0.344 nan 8.370 nan 0.000 0.424 42 V N -0.156 119.864 119.914 0.176 0.000 2.924 42 V HA 0.298 4.398 4.120 -0.034 0.000 0.305 42 V C -1.771 174.469 176.094 0.244 0.000 1.073 42 V CA -0.745 61.640 62.300 0.141 0.000 1.098 42 V CB 0.677 32.551 31.823 0.085 0.000 1.000 42 V HN 0.486 nan 8.190 nan 0.000 0.484 43 P HA -0.137 nan 4.420 nan 0.000 0.218 43 P C 1.434 178.830 177.300 0.160 0.000 1.148 43 P CA 1.979 65.212 63.100 0.221 0.000 0.822 43 P CB -0.144 31.623 31.700 0.112 0.000 0.784 44 N N -0.438 118.318 118.700 0.093 0.000 2.571 44 N HA -0.048 4.672 4.740 -0.034 0.000 0.189 44 N C 0.523 176.047 175.510 0.023 0.000 1.154 44 N CA -0.055 53.024 53.050 0.047 0.000 0.907 44 N CB 0.082 38.589 38.487 0.034 0.000 0.977 44 N HN 0.180 nan 8.380 nan 0.000 0.449 45 S N -0.474 115.246 115.700 0.033 0.000 2.646 45 S HA 0.189 4.639 4.470 -0.034 0.000 0.273 45 S C 0.531 175.052 174.600 -0.131 0.000 1.168 45 S CA -0.606 57.576 58.200 -0.031 0.000 1.013 45 S CB 1.089 64.283 63.200 -0.009 0.000 1.098 45 S HN 0.073 nan 8.310 nan 0.000 0.544 46 E N 0.122 120.224 120.200 -0.164 0.000 2.423 46 E HA 0.190 4.520 4.350 -0.034 0.000 0.198 46 E C 1.577 177.961 176.600 -0.359 0.000 1.038 46 E CA 0.031 56.305 56.400 -0.211 0.000 1.011 46 E CB -0.187 29.438 29.700 -0.126 0.000 1.118 46 E HN 0.845 nan 8.360 nan 0.000 0.451 47 G N 1.642 110.062 108.800 -0.634 0.000 2.476 47 G HA2 -0.350 3.590 3.960 -0.034 0.000 0.218 47 G HA3 -0.350 3.590 3.960 -0.034 0.000 0.218 47 G C 1.504 175.904 174.900 -0.833 0.000 1.164 47 G CA 1.043 45.589 45.100 -0.922 0.000 0.768 47 G HN 0.329 nan 8.290 nan 0.000 0.560 48 E N 0.290 119.897 120.200 -0.989 0.000 2.077 48 E HA -0.159 4.171 4.350 -0.034 0.000 0.193 48 E C 2.766 179.268 176.600 -0.163 0.000 0.989 48 E CA 2.144 58.334 56.400 -0.349 0.000 0.800 48 E CB -0.303 29.320 29.700 -0.127 0.000 0.746 48 E HN 0.522 nan 8.360 nan 0.000 0.452 49 T N -1.197 113.249 114.554 -0.179 0.000 2.777 49 T HA -0.093 4.237 4.350 -0.034 0.000 0.266 49 T C 1.653 176.306 174.700 -0.078 0.000 1.040 49 T CA 0.999 63.043 62.100 -0.095 0.000 1.141 49 T CB -0.266 68.552 68.868 -0.082 0.000 0.868 49 T HN 0.053 nan 8.240 nan 0.000 0.444 50 E N 1.876 122.009 120.200 -0.111 0.000 2.110 50 E HA -0.016 4.313 4.350 -0.034 0.000 0.193 50 E C 2.648 179.227 176.600 -0.034 0.000 0.988 50 E CA 1.318 57.678 56.400 -0.067 0.000 0.804 50 E CB -0.770 28.883 29.700 -0.078 0.000 0.745 50 E HN 0.694 nan 8.360 nan 0.000 0.458 51 A N 1.688 124.491 122.820 -0.030 0.000 1.908 51 A HA -0.245 4.055 4.320 -0.034 0.000 0.218 51 A C 2.176 179.781 177.584 0.035 0.000 1.181 51 A CA 1.997 54.055 52.037 0.034 0.000 0.627 51 A CB -0.458 18.602 19.000 0.099 0.000 0.818 51 A HN 0.185 nan 8.150 nan 0.000 0.445 52 K N -0.089 120.321 120.400 0.018 0.000 2.009 52 K HA -0.203 4.097 4.320 -0.034 0.000 0.210 52 K C 2.021 178.630 176.600 0.015 0.000 1.049 52 K CA 1.890 58.190 56.287 0.021 0.000 0.929 52 K CB -0.210 32.296 32.500 0.009 0.000 0.714 52 K HN 0.433 nan 8.250 nan 0.000 0.440 53 K N 0.461 120.862 120.400 0.002 0.000 2.113 53 K HA -0.122 4.178 4.320 -0.034 0.000 0.208 53 K C 1.744 178.349 176.600 0.009 0.000 1.047 53 K CA 1.297 57.585 56.287 0.002 0.000 0.928 53 K CB -0.100 32.397 32.500 -0.006 0.000 0.716 53 K HN 0.204 nan 8.250 nan 0.000 0.446 54 L N 0.411 121.642 121.223 0.013 0.000 2.675 54 L HA 0.050 4.370 4.340 -0.034 0.000 0.239 54 L C 0.859 177.744 176.870 0.025 0.000 1.151 54 L CA -0.072 54.778 54.840 0.018 0.000 0.905 54 L CB -0.785 41.286 42.059 0.019 0.000 1.057 54 L HN 0.413 nan 8.230 nan 0.000 0.435 55 G N -0.403 108.416 108.800 0.031 0.000 2.660 55 G HA2 -0.230 3.709 3.960 -0.034 0.000 0.215 55 G HA3 -0.230 3.709 3.960 -0.034 0.000 0.215 55 G C 0.600 175.536 174.900 0.061 0.000 1.345 55 G CA -0.416 44.707 45.100 0.038 0.000 0.877 55 G HN 0.218 nan 8.290 nan 0.000 0.549 56 G N -0.697 108.144 108.800 0.068 0.000 2.650 56 G HA2 0.079 4.019 3.960 -0.034 0.000 0.214 56 G HA3 0.079 4.019 3.960 -0.034 0.000 0.214 56 G C 1.085 176.084 174.900 0.164 0.000 1.136 56 G CA 1.248 46.411 45.100 0.105 0.000 0.789 56 G HN 0.600 nan 8.290 nan 0.000 0.536 57 N N -0.366 118.391 118.700 0.094 0.000 2.314 57 N HA 0.089 4.808 4.740 -0.034 0.000 0.200 57 N C -0.679 174.822 175.510 -0.015 0.000 1.135 57 N CA -0.078 52.993 53.050 0.035 0.000 0.835 57 N CB 0.381 38.834 38.487 -0.057 0.000 0.989 57 N HN 0.175 nan 8.380 nan 0.000 0.478 58 C N 1.614 120.975 119.300 0.101 0.000 2.442 58 C HA 0.631 5.071 4.460 -0.034 0.000 0.335 58 C C -0.232 174.865 174.990 0.177 0.000 1.134 58 C CA -1.032 58.044 59.018 0.098 0.000 1.344 58 C CB -1.143 26.629 27.740 0.052 0.000 1.956 58 C HN 0.318 nan 8.230 nan 0.000 0.438 59 I N 2.052 122.772 120.570 0.250 0.000 2.863 59 I HA 0.765 4.915 4.170 -0.034 0.000 0.311 59 I C -1.007 175.267 176.117 0.262 0.000 1.026 59 I CA -0.737 60.704 61.300 0.234 0.000 1.077 59 I CB 1.612 39.742 38.000 0.218 0.000 1.262 59 I HN 0.513 nan 8.210 nan 0.000 0.461 60 F N 3.286 123.270 119.950 0.058 0.000 2.420 60 F HA 0.769 5.275 4.527 -0.034 0.000 0.342 60 F C -0.314 175.504 175.800 0.031 0.000 1.113 60 F CA -1.222 56.801 58.000 0.039 0.000 1.059 60 F CB 1.384 40.400 39.000 0.026 0.000 1.128 60 F HN 0.640 nan 8.300 nan 0.000 0.475 61 A N 8.487 131.036 122.820 -0.451 0.000 2.316 61 A HA 0.566 4.865 4.320 -0.034 0.000 0.324 61 A C -2.796 174.266 177.584 -0.870 0.000 1.375 61 A CA -1.706 50.021 52.037 -0.517 0.000 0.882 61 A CB -0.241 18.639 19.000 -0.200 0.000 1.152 61 A HN 0.496 nan 8.150 nan 0.000 0.512 62 P HA 0.421 nan 4.420 nan 0.000 0.271 62 P C -0.372 176.749 177.300 -0.298 0.000 1.226 62 P CA 0.369 63.023 63.100 -0.744 0.000 0.765 62 P CB 1.279 32.731 31.700 -0.413 0.000 0.835 63 A N 3.191 125.914 122.820 -0.162 0.000 2.594 63 A HA 0.411 4.711 4.320 -0.034 0.000 0.296 63 A C -1.184 176.386 177.584 -0.025 0.000 1.056 63 A CA -0.710 51.280 52.037 -0.079 0.000 0.693 63 A CB 1.077 20.026 19.000 -0.086 0.000 1.278 63 A HN 0.506 nan 8.150 nan 0.000 0.408 64 N N 1.292 119.984 118.700 -0.013 0.000 2.434 64 N HA 0.263 4.983 4.740 -0.034 0.000 0.272 64 N C 1.156 176.665 175.510 -0.002 0.000 1.040 64 N CA 0.326 53.377 53.050 0.003 0.000 0.956 64 N CB 1.758 40.249 38.487 0.007 0.000 1.108 64 N HN 1.077 nan 8.380 nan 0.000 0.481 65 V N 1.525 121.441 119.914 0.003 0.000 3.383 65 V HA -0.073 4.027 4.120 -0.034 0.000 0.272 65 V C 1.698 177.796 176.094 0.005 0.000 1.181 65 V CA 1.768 64.068 62.300 -0.000 0.000 1.171 65 V CB -1.518 30.307 31.823 0.003 0.000 0.800 65 V HN 0.778 nan 8.190 nan 0.000 0.515 66 T N -3.080 111.480 114.554 0.009 0.000 3.107 66 T HA 0.158 4.488 4.350 -0.034 0.000 0.249 66 T C 0.902 175.610 174.700 0.013 0.000 1.096 66 T CA 0.672 62.782 62.100 0.016 0.000 1.012 66 T CB -0.076 68.801 68.868 0.016 0.000 0.977 66 T HN 0.523 nan 8.240 nan 0.000 0.527 67 S N 0.812 116.515 115.700 0.005 0.000 2.429 67 S HA 0.294 4.744 4.470 -0.034 0.000 0.302 67 S C 0.994 175.591 174.600 -0.004 0.000 1.115 67 S CA -0.688 57.513 58.200 0.001 0.000 1.095 67 S CB 1.528 64.725 63.200 -0.004 0.000 0.987 67 S HN 0.524 nan 8.310 nan 0.000 0.474 68 E N 4.658 124.857 120.200 -0.001 0.000 2.051 68 E HA -0.182 4.148 4.350 -0.034 0.000 0.192 68 E C 1.392 177.982 176.600 -0.016 0.000 0.991 68 E CA 1.462 57.858 56.400 -0.008 0.000 0.799 68 E CB -0.064 29.637 29.700 0.000 0.000 0.748 68 E HN 0.796 nan 8.360 nan 0.000 0.449 69 K N 0.276 120.668 120.400 -0.013 0.000 2.148 69 K HA -0.131 4.169 4.320 -0.034 0.000 0.204 69 K C 2.117 178.701 176.600 -0.026 0.000 1.050 69 K CA 1.438 57.714 56.287 -0.018 0.000 0.942 69 K CB -0.112 32.379 32.500 -0.015 0.000 0.724 69 K HN 0.257 nan 8.250 nan 0.000 0.446 70 E N 1.000 121.184 120.200 -0.027 0.000 2.072 70 E HA -0.104 4.226 4.350 -0.034 0.000 0.190 70 E C 2.100 178.672 176.600 -0.046 0.000 0.982 70 E CA 0.946 57.323 56.400 -0.038 0.000 0.803 70 E CB 0.027 29.706 29.700 -0.035 0.000 0.755 70 E HN 0.030 nan 8.360 nan 0.000 0.453 71 V N 1.157 121.049 119.914 -0.037 0.000 2.548 71 V HA -0.214 3.886 4.120 -0.034 0.000 0.249 71 V C 2.312 178.381 176.094 -0.042 0.000 1.055 71 V CA 1.534 63.810 62.300 -0.041 0.000 1.065 71 V CB -0.321 31.480 31.823 -0.036 0.000 0.681 71 V HN 0.168 nan 8.190 nan 0.000 0.462 72 Q N 0.790 120.567 119.800 -0.037 0.000 2.170 72 Q HA -0.101 4.218 4.340 -0.034 0.000 0.203 72 Q C 2.073 178.050 176.000 -0.038 0.000 0.976 72 Q CA 1.932 57.714 55.803 -0.036 0.000 0.858 72 Q CB -0.466 28.254 28.738 -0.030 0.000 0.907 72 Q HN 0.608 nan 8.270 nan 0.000 0.433 73 A N -0.210 122.584 122.820 -0.043 0.000 1.929 73 A HA 0.105 4.405 4.320 -0.034 0.000 0.216 73 A C 2.222 179.771 177.584 -0.058 0.000 1.176 73 A CA 1.390 53.398 52.037 -0.049 0.000 0.628 73 A CB -0.891 18.077 19.000 -0.053 0.000 0.816 73 A HN 0.463 nan 8.150 nan 0.000 0.444 74 A N -0.130 122.650 122.820 -0.066 0.000 1.898 74 A HA 0.012 4.312 4.320 -0.034 0.000 0.216 74 A C 2.108 179.666 177.584 -0.044 0.000 1.181 74 A CA 1.380 53.373 52.037 -0.073 0.000 0.620 74 A CB -0.529 18.420 19.000 -0.085 0.000 0.819 74 A HN 0.454 nan 8.150 nan 0.000 0.442 75 L N -0.921 120.282 121.223 -0.035 0.000 2.156 75 L HA -0.108 4.212 4.340 -0.034 0.000 0.208 75 L C 2.672 179.531 176.870 -0.018 0.000 1.095 75 L CA 1.494 56.323 54.840 -0.019 0.000 0.770 75 L CB -0.807 41.237 42.059 -0.025 0.000 0.914 75 L HN 0.321 nan 8.230 nan 0.000 0.439 76 T N 0.412 114.949 114.554 -0.029 0.000 2.777 76 T HA -0.181 4.148 4.350 -0.034 0.000 0.266 76 T C 1.853 176.530 174.700 -0.038 0.000 1.040 76 T CA 1.244 63.326 62.100 -0.031 0.000 1.141 76 T CB -0.193 68.654 68.868 -0.034 0.000 0.868 76 T HN 0.115 nan 8.240 nan 0.000 0.444 77 L N 1.530 122.725 121.223 -0.048 0.000 2.012 77 L HA -0.001 4.319 4.340 -0.034 0.000 0.210 77 L C 2.611 179.446 176.870 -0.058 0.000 1.073 77 L CA 2.059 56.860 54.840 -0.065 0.000 0.748 77 L CB -1.035 40.980 42.059 -0.073 0.000 0.891 77 L HN 0.225 nan 8.230 nan 0.000 0.431 78 A N -0.910 121.907 122.820 -0.005 0.000 1.902 78 A HA -0.257 4.042 4.320 -0.034 0.000 0.217 78 A C 2.479 180.106 177.584 0.071 0.000 1.181 78 A CA 2.004 54.087 52.037 0.077 0.000 0.623 78 A CB -0.622 18.446 19.000 0.114 0.000 0.818 78 A HN 0.490 nan 8.150 nan 0.000 0.443 79 K N -0.459 119.958 120.400 0.029 0.000 2.155 79 K HA -0.106 4.194 4.320 -0.034 0.000 0.203 79 K C 1.859 178.455 176.600 -0.006 0.000 1.052 79 K CA 1.315 57.619 56.287 0.028 0.000 0.948 79 K CB -0.095 32.410 32.500 0.007 0.000 0.728 79 K HN 0.647 nan 8.250 nan 0.000 0.448 80 E N 0.285 120.458 120.200 -0.045 0.000 2.072 80 E HA -0.188 4.142 4.350 -0.034 0.000 0.190 80 E C 1.941 178.464 176.600 -0.129 0.000 0.982 80 E CA 1.000 57.357 56.400 -0.072 0.000 0.803 80 E CB 0.093 29.748 29.700 -0.074 0.000 0.755 80 E HN 0.071 nan 8.360 nan 0.000 0.453 81 K N 0.335 120.590 120.400 -0.241 0.000 2.001 81 K HA -0.111 4.189 4.320 -0.034 0.000 0.208 81 K C 1.260 177.586 176.600 -0.458 0.000 1.048 81 K CA 1.413 57.401 56.287 -0.498 0.000 0.932 81 K CB -0.072 31.885 32.500 -0.906 0.000 0.715 81 K HN 0.005 nan 8.250 nan 0.000 0.437 82 F N -1.129 118.818 119.950 -0.005 0.000 2.704 82 F HA 0.341 4.848 4.527 -0.033 0.000 0.304 82 F C 1.437 177.234 175.800 -0.005 0.000 1.094 82 F CA 0.166 58.164 58.000 -0.003 0.000 1.275 82 F CB 0.860 39.859 39.000 -0.002 0.000 1.073 82 F HN 0.330 nan 8.300 nan 0.000 0.586 83 G N 1.229 110.101 108.800 0.120 0.000 2.234 83 G HA2 -0.310 3.630 3.960 -0.034 0.000 0.260 83 G HA3 -0.310 3.630 3.960 -0.034 0.000 0.260 83 G C 0.518 175.452 174.900 0.057 0.000 0.987 83 G CA 0.444 45.584 45.100 0.068 0.000 0.625 83 G HN 0.576 nan 8.290 nan 0.000 0.532 84 R N -1.498 119.048 120.500 0.078 0.000 2.764 84 R HA 0.786 5.105 4.340 -0.034 0.000 0.276 84 R C -1.650 174.683 176.300 0.055 0.000 1.021 84 R CA -1.144 54.984 56.100 0.048 0.000 0.870 84 R CB 0.661 30.982 30.300 0.034 0.000 1.293 84 R HN 0.383 nan 8.270 nan 0.000 0.469 85 I N 0.851 121.438 120.570 0.028 0.000 2.512 85 I HA 0.256 4.406 4.170 -0.034 0.000 0.287 85 I C -0.580 175.538 176.117 0.001 0.000 1.069 85 I CA -0.710 60.601 61.300 0.019 0.000 1.056 85 I CB 2.391 40.399 38.000 0.013 0.000 1.229 85 I HN 0.713 nan 8.210 nan 0.000 0.429 86 D N 4.082 124.477 120.400 -0.008 0.000 2.380 86 D HA 0.181 4.801 4.640 -0.034 0.000 0.212 86 D C 0.091 176.379 176.300 -0.019 0.000 1.021 86 D CA 0.990 54.981 54.000 -0.015 0.000 0.884 86 D CB 1.628 42.416 40.800 -0.021 0.000 1.001 86 D HN 0.118 nan 8.370 nan 0.000 0.506 87 V N 0.649 120.551 119.914 -0.021 0.000 2.808 87 V HA 0.660 4.760 4.120 -0.034 0.000 0.308 87 V C -0.951 175.133 176.094 -0.018 0.000 1.099 87 V CA -0.969 61.317 62.300 -0.023 0.000 0.920 87 V CB 2.157 33.962 31.823 -0.030 0.000 1.014 87 V HN 0.091 nan 8.190 nan 0.000 0.425 88 A N 3.759 126.569 122.820 -0.017 0.000 2.401 88 A HA 0.958 5.257 4.320 -0.034 0.000 0.310 88 A C -1.309 176.272 177.584 -0.004 0.000 1.075 88 A CA -0.638 51.393 52.037 -0.011 0.000 0.746 88 A CB 2.078 21.066 19.000 -0.020 0.000 1.277 88 A HN 0.767 nan 8.150 nan 0.000 0.425 89 V N 3.004 122.924 119.914 0.009 0.000 2.483 89 V HA 0.306 4.406 4.120 -0.034 0.000 0.297 89 V C -0.692 175.422 176.094 0.033 0.000 1.027 89 V CA -0.970 61.347 62.300 0.029 0.000 0.855 89 V CB 1.800 33.654 31.823 0.051 0.000 0.995 89 V HN 0.860 nan 8.190 nan 0.000 0.424 90 N N 3.123 121.842 118.700 0.032 0.000 2.469 90 N HA 0.226 4.946 4.740 -0.034 0.000 0.239 90 N C 0.131 175.655 175.510 0.024 0.000 1.053 90 N CA -0.129 52.934 53.050 0.021 0.000 0.937 90 N CB 1.509 40.003 38.487 0.011 0.000 1.163 90 N HN 0.714 nan 8.380 nan 0.000 0.509 91 C N 0.521 119.826 119.300 0.010 0.000 3.392 91 C HA 0.326 4.766 4.460 -0.034 0.000 0.301 91 C C 1.381 176.353 174.990 -0.032 0.000 1.354 91 C CA -0.578 58.420 59.018 -0.034 0.000 1.732 91 C CB -0.846 26.847 27.740 -0.078 0.000 2.269 91 C HN 0.711 nan 8.230 nan 0.000 0.673 92 A N 1.091 123.907 122.820 -0.007 0.000 2.531 92 A HA 0.526 4.826 4.320 -0.034 0.000 0.236 92 A C 0.548 178.130 177.584 -0.002 0.000 1.062 92 A CA 1.233 53.269 52.037 -0.001 0.000 0.760 92 A CB -0.297 18.709 19.000 0.010 0.000 0.995 92 A HN 0.845 nan 8.150 nan 0.000 0.501 93 G N 0.381 109.186 108.800 0.008 0.000 2.411 93 G HA2 0.554 4.494 3.960 -0.034 0.000 0.295 93 G HA3 0.554 4.494 3.960 -0.034 0.000 0.295 93 G C -0.855 174.073 174.900 0.047 0.000 1.542 93 G CA -0.122 44.995 45.100 0.029 0.000 0.814 93 G HN 1.503 nan 8.290 nan 0.000 0.557 94 I N -1.809 118.806 120.570 0.075 0.000 3.206 94 I HA 1.015 5.165 4.170 -0.034 0.000 0.313 94 I C -0.046 176.142 176.117 0.117 0.000 1.103 94 I CA -1.613 59.725 61.300 0.063 0.000 0.985 94 I CB 2.276 40.297 38.000 0.036 0.000 1.240 94 I HN 1.109 nan 8.210 nan 0.000 0.464 95 A N 1.468 124.296 122.820 0.014 0.000 2.572 95 A HA 0.859 5.159 4.320 -0.034 0.000 0.295 95 A C -0.918 176.625 177.584 -0.068 0.000 1.072 95 A CA -0.399 51.592 52.037 -0.076 0.000 0.691 95 A CB 1.807 20.561 19.000 -0.410 0.000 1.291 95 A HN 1.466 nan 8.150 nan 0.000 0.404 96 V N -2.457 117.430 119.914 -0.046 0.000 3.130 96 V HA 0.981 5.081 4.120 -0.034 0.000 0.310 96 V C -0.197 175.872 176.094 -0.041 0.000 1.158 96 V CA -0.356 61.923 62.300 -0.035 0.000 1.029 96 V CB 1.729 33.554 31.823 0.005 0.000 1.057 96 V HN 2.181 nan 8.190 nan 0.000 0.436 97 A N 3.636 126.425 122.820 -0.051 0.000 2.709 97 A HA 0.872 5.172 4.320 -0.034 0.000 0.332 97 A C -0.712 176.840 177.584 -0.053 0.000 1.241 97 A CA -0.313 51.698 52.037 -0.044 0.000 0.782 97 A CB -0.247 18.713 19.000 -0.067 0.000 1.109 97 A HN 0.884 nan 8.150 nan 0.000 0.472 98 I N 1.343 121.900 120.570 -0.020 0.000 2.569 98 I HA 0.291 4.441 4.170 -0.034 0.000 0.290 98 I C -0.110 176.047 176.117 0.067 0.000 1.088 98 I CA -0.680 60.569 61.300 -0.086 0.000 1.047 98 I CB 2.479 40.275 38.000 -0.340 0.000 1.237 98 I HN 0.422 nan 8.210 nan 0.000 0.421 99 K N 2.546 122.963 120.400 0.027 0.000 2.219 99 K HA 0.239 4.539 4.320 -0.034 0.000 0.258 99 K C 0.919 177.666 176.600 0.244 0.000 1.008 99 K CA -0.236 56.120 56.287 0.115 0.000 0.928 99 K CB 0.794 33.320 32.500 0.042 0.000 0.983 99 K HN 0.554 nan 8.250 nan 0.000 0.484 100 T N 0.387 115.084 114.554 0.239 0.000 2.746 100 T HA -0.177 4.153 4.350 -0.034 0.000 0.267 100 T C -0.329 174.546 174.700 0.291 0.000 1.039 100 T CA 1.455 63.696 62.100 0.235 0.000 1.142 100 T CB -0.174 68.776 68.868 0.137 0.000 0.866 100 T HN 0.515 nan 8.240 nan 0.000 0.444 101 Y N 0.888 121.259 120.300 0.119 0.000 2.399 101 Y HA 0.438 4.967 4.550 -0.035 0.000 0.327 101 Y C -1.452 174.540 175.900 0.154 0.000 1.111 101 Y CA -1.819 56.347 58.100 0.110 0.000 1.047 101 Y CB 1.002 39.500 38.460 0.064 0.000 1.259 101 Y HN 0.042 nan 8.280 nan 0.000 0.434 102 H N 5.405 124.173 119.070 -0.503 0.000 2.623 102 H HA 0.314 4.850 4.556 -0.034 0.000 0.299 102 H C 0.845 175.820 175.328 -0.588 0.000 1.052 102 H CA 0.208 56.028 56.048 -0.380 0.000 1.231 102 H CB 1.054 30.680 29.762 -0.227 0.000 1.389 102 H HN 0.983 nan 8.280 nan 0.000 0.469 103 E N 3.945 123.803 120.200 -0.570 0.000 2.013 103 E HA -0.312 4.018 4.350 -0.034 0.000 0.202 103 E C 1.636 177.956 176.600 -0.467 0.000 1.018 103 E CA 1.758 57.902 56.400 -0.427 0.000 0.834 103 E CB 0.191 29.817 29.700 -0.124 0.000 0.770 103 E HN 0.659 nan 8.360 nan 0.000 0.459 104 K N 0.481 120.559 120.400 -0.538 0.000 2.044 104 K HA -0.251 4.049 4.320 -0.034 0.000 0.224 104 K C 1.876 178.285 176.600 -0.319 0.000 1.056 104 K CA 2.683 58.731 56.287 -0.399 0.000 0.962 104 K CB -0.064 32.201 32.500 -0.393 0.000 0.730 104 K HN 0.011 nan 8.250 nan 0.000 0.453 105 K N 0.286 120.430 120.400 -0.426 0.000 2.487 105 K HA -0.039 4.261 4.320 -0.034 0.000 0.192 105 K C 0.100 176.600 176.600 -0.166 0.000 1.027 105 K CA 0.535 56.710 56.287 -0.186 0.000 1.054 105 K CB -0.308 32.179 32.500 -0.022 0.000 0.824 105 K HN 0.452 nan 8.250 nan 0.000 0.510 106 N N 2.233 120.767 118.700 -0.277 0.000 2.688 106 N HA -0.216 4.504 4.740 -0.034 0.000 0.258 106 N C -1.212 174.228 175.510 -0.118 0.000 1.016 106 N CA 0.323 53.261 53.050 -0.187 0.000 0.747 106 N CB -0.445 38.038 38.487 -0.007 0.000 0.895 106 N HN 0.361 nan 8.380 nan 0.000 0.543 107 Q N 1.079 120.741 119.800 -0.231 0.000 2.327 107 Q HA 0.362 4.682 4.340 -0.034 0.000 0.270 107 Q C -0.361 175.646 176.000 0.012 0.000 1.022 107 Q CA -0.730 55.044 55.803 -0.048 0.000 0.773 107 Q CB 2.282 31.014 28.738 -0.010 0.000 1.251 107 Q HN 0.129 nan 8.270 nan 0.000 0.457 108 V N 2.332 122.342 119.914 0.161 0.000 2.834 108 V HA 0.047 4.146 4.120 -0.034 0.000 0.301 108 V C 0.479 176.686 176.094 0.189 0.000 1.066 108 V CA -0.522 61.938 62.300 0.267 0.000 1.052 108 V CB 1.003 32.972 31.823 0.244 0.000 1.021 108 V HN 0.705 nan 8.190 nan 0.000 0.480 109 H N 3.030 122.163 119.070 0.104 0.000 2.964 109 H HA 0.063 4.599 4.556 -0.033 0.000 0.328 109 H C 0.364 175.733 175.328 0.067 0.000 1.030 109 H CA 0.324 56.420 56.048 0.080 0.000 1.445 109 H CB 0.929 30.744 29.762 0.087 0.000 1.449 109 H HN 0.911 nan 8.280 nan 0.000 0.581 110 T N 2.279 116.964 114.554 0.218 0.000 2.860 110 T HA 0.047 4.377 4.350 -0.034 0.000 0.299 110 T C 1.642 176.520 174.700 0.298 0.000 1.045 110 T CA -0.792 61.432 62.100 0.208 0.000 1.071 110 T CB 1.000 69.935 68.868 0.111 0.000 0.985 110 T HN 0.470 nan 8.240 nan 0.000 0.537 111 L N 1.107 122.427 121.223 0.161 0.000 2.027 111 L HA 0.071 4.390 4.340 -0.034 0.000 0.206 111 L C 2.510 179.496 176.870 0.193 0.000 1.074 111 L CA 1.824 56.743 54.840 0.132 0.000 0.745 111 L CB -1.134 40.962 42.059 0.063 0.000 0.898 111 L HN 0.821 nan 8.230 nan 0.000 0.433 112 E N -0.401 119.887 120.200 0.146 0.000 2.204 112 E HA -0.183 4.147 4.350 -0.034 0.000 0.195 112 E C 1.817 178.511 176.600 0.156 0.000 0.990 112 E CA 1.178 57.656 56.400 0.130 0.000 0.821 112 E CB -0.185 29.565 29.700 0.084 0.000 0.750 112 E HN 0.512 nan 8.360 nan 0.000 0.477 113 D N -0.505 120.013 120.400 0.196 0.000 2.149 113 D HA -0.110 4.510 4.640 -0.034 0.000 0.201 113 D C 1.618 178.117 176.300 0.332 0.000 0.972 113 D CA 0.589 54.707 54.000 0.197 0.000 0.835 113 D CB -0.218 40.645 40.800 0.105 0.000 0.966 113 D HN 0.157 nan 8.370 nan 0.000 0.476 114 F N 1.792 121.930 119.950 0.312 0.000 2.146 114 F HA -0.173 4.332 4.527 -0.036 0.000 0.298 114 F C 2.491 178.333 175.800 0.070 0.000 1.096 114 F CA 1.400 59.487 58.000 0.145 0.000 1.275 114 F CB -0.001 38.961 39.000 -0.062 0.000 1.008 114 F HN -0.127 nan 8.300 nan 0.000 0.480 115 Q N -0.222 119.737 119.800 0.266 0.000 2.112 115 Q HA -0.283 4.037 4.340 -0.034 0.000 0.206 115 Q C 2.352 178.378 176.000 0.042 0.000 0.987 115 Q CA 2.032 57.918 55.803 0.139 0.000 0.858 115 Q CB -0.372 28.444 28.738 0.130 0.000 0.905 115 Q HN 0.393 nan 8.270 nan 0.000 0.420 116 R N 0.025 120.560 120.500 0.058 0.000 2.096 116 R HA -0.118 4.202 4.340 -0.034 0.000 0.235 116 R C 1.986 178.282 176.300 -0.006 0.000 1.127 116 R CA 1.026 57.143 56.100 0.029 0.000 0.968 116 R CB 0.050 30.376 30.300 0.042 0.000 0.861 116 R HN 0.106 nan 8.270 nan 0.000 0.440 117 V N 0.924 120.818 119.914 -0.034 0.000 2.407 117 V HA -0.185 3.915 4.120 -0.034 0.000 0.245 117 V C 2.262 178.277 176.094 -0.131 0.000 1.041 117 V CA 1.051 63.315 62.300 -0.061 0.000 1.040 117 V CB -0.217 31.564 31.823 -0.069 0.000 0.671 117 V HN 0.292 nan 8.190 nan 0.000 0.455 118 I N 0.935 121.373 120.570 -0.220 0.000 2.208 118 I HA -0.202 3.947 4.170 -0.034 0.000 0.245 118 I C 2.290 178.351 176.117 -0.093 0.000 1.097 118 I CA 1.579 62.758 61.300 -0.202 0.000 1.363 118 I CB -1.473 36.398 38.000 -0.214 0.000 1.051 118 I HN 0.389 nan 8.210 nan 0.000 0.413 119 N N 0.684 119.354 118.700 -0.049 0.000 2.120 119 N HA -0.108 4.612 4.740 -0.034 0.000 0.188 119 N C 2.030 177.535 175.510 -0.009 0.000 1.024 119 N CA 1.039 54.081 53.050 -0.014 0.000 0.852 119 N CB -0.425 38.065 38.487 0.005 0.000 1.003 119 N HN 0.185 nan 8.380 nan 0.000 0.424 120 V N 1.586 121.492 119.914 -0.014 0.000 2.273 120 V HA -0.108 3.992 4.120 -0.034 0.000 0.242 120 V C 1.790 177.876 176.094 -0.014 0.000 1.035 120 V CA 1.359 63.656 62.300 -0.004 0.000 1.013 120 V CB -0.474 31.351 31.823 0.003 0.000 0.652 120 V HN 0.227 nan 8.190 nan 0.000 0.452 121 N N -0.019 118.660 118.700 -0.036 0.000 2.109 121 N HA -0.074 4.646 4.740 -0.034 0.000 0.188 121 N C 1.484 176.961 175.510 -0.055 0.000 1.034 121 N CA 1.365 54.380 53.050 -0.057 0.000 0.846 121 N CB -0.326 38.097 38.487 -0.107 0.000 1.010 121 N HN 0.370 nan 8.380 nan 0.000 0.425 122 L N 0.152 121.337 121.223 -0.064 0.000 2.262 122 L HA 0.253 4.573 4.340 -0.034 0.000 0.197 122 L C 1.629 178.508 176.870 0.015 0.000 1.073 122 L CA 0.980 55.794 54.840 -0.043 0.000 0.800 122 L CB -0.452 41.555 42.059 -0.087 0.000 0.987 122 L HN -0.024 nan 8.230 nan 0.000 0.470 123 I N 0.322 120.898 120.570 0.010 0.000 2.493 123 I HA -0.084 4.066 4.170 -0.034 0.000 0.254 123 I C 2.408 178.577 176.117 0.087 0.000 1.160 123 I CA 1.249 62.588 61.300 0.064 0.000 1.445 123 I CB -1.998 36.024 38.000 0.037 0.000 1.086 123 I HN 0.425 nan 8.210 nan 0.000 0.433 124 G N 0.369 109.195 108.800 0.043 0.000 2.403 124 G HA2 -0.183 3.757 3.960 -0.034 0.000 0.216 124 G HA3 -0.183 3.757 3.960 -0.034 0.000 0.216 124 G C 1.714 176.632 174.900 0.030 0.000 1.154 124 G CA 1.038 46.157 45.100 0.032 0.000 0.784 124 G HN 0.276 nan 8.290 nan 0.000 0.538 125 T N 0.505 115.081 114.554 0.038 0.000 2.737 125 T HA -0.074 4.256 4.350 -0.034 0.000 0.265 125 T C 1.898 176.633 174.700 0.058 0.000 1.038 125 T CA 0.899 63.019 62.100 0.033 0.000 1.144 125 T CB -0.267 68.618 68.868 0.027 0.000 0.866 125 T HN 0.217 nan 8.240 nan 0.000 0.434 126 F N 2.523 122.457 119.950 -0.027 0.000 2.269 126 F HA -0.054 4.452 4.527 -0.035 0.000 0.301 126 F C 2.063 177.853 175.800 -0.017 0.000 1.082 126 F CA 0.847 58.834 58.000 -0.022 0.000 1.360 126 F CB -0.351 38.636 39.000 -0.023 0.000 1.041 126 F HN 0.074 nan 8.300 nan 0.000 0.512 127 N N 0.081 118.784 118.700 0.006 0.000 2.142 127 N HA -0.154 4.566 4.740 -0.034 0.000 0.186 127 N C 1.764 177.183 175.510 -0.152 0.000 1.023 127 N CA 1.740 54.743 53.050 -0.077 0.000 0.852 127 N CB -0.381 38.114 38.487 0.013 0.000 0.998 127 N HN 0.184 nan 8.380 nan 0.000 0.424 128 V N 0.939 120.786 119.914 -0.112 0.000 2.307 128 V HA -0.168 3.931 4.120 -0.034 0.000 0.245 128 V C 2.298 178.302 176.094 -0.150 0.000 1.045 128 V CA 1.357 63.598 62.300 -0.098 0.000 1.024 128 V CB -0.455 31.335 31.823 -0.055 0.000 0.651 128 V HN 0.324 nan 8.190 nan 0.000 0.449 129 I N 0.676 121.124 120.570 -0.202 0.000 2.163 129 I HA -0.303 3.847 4.170 -0.034 0.000 0.243 129 I C 2.858 178.793 176.117 -0.303 0.000 1.085 129 I CA 2.256 63.420 61.300 -0.226 0.000 1.347 129 I CB -0.539 37.317 38.000 -0.241 0.000 1.044 129 I HN 0.416 nan 8.210 nan 0.000 0.408 130 R N 1.582 121.771 120.500 -0.518 0.000 2.096 130 R HA -0.142 4.178 4.340 -0.034 0.000 0.235 130 R C 2.036 178.196 176.300 -0.233 0.000 1.127 130 R CA 1.440 57.266 56.100 -0.457 0.000 0.968 130 R CB -0.683 29.232 30.300 -0.642 0.000 0.861 130 R HN 0.343 nan 8.270 nan 0.000 0.440 131 L N 0.781 121.891 121.223 -0.189 0.000 2.270 131 L HA 0.025 4.345 4.340 -0.034 0.000 0.210 131 L C 2.429 179.247 176.870 -0.086 0.000 1.104 131 L CA 0.165 54.938 54.840 -0.111 0.000 0.804 131 L CB -0.020 41.985 42.059 -0.089 0.000 0.937 131 L HN 0.073 nan 8.230 nan 0.000 0.450 132 V N -0.193 119.666 119.914 -0.091 0.000 2.951 132 V HA -0.040 4.060 4.120 -0.034 0.000 0.255 132 V C 2.515 178.573 176.094 -0.060 0.000 1.088 132 V CA 1.328 63.591 62.300 -0.063 0.000 1.109 132 V CB 0.300 32.091 31.823 -0.054 0.000 0.724 132 V HN 0.376 nan 8.190 nan 0.000 0.471 133 A N 0.170 122.941 122.820 -0.080 0.000 1.933 133 A HA -0.048 4.252 4.320 -0.034 0.000 0.218 133 A C 2.307 179.864 177.584 -0.045 0.000 1.175 133 A CA 1.813 53.813 52.037 -0.063 0.000 0.628 133 A CB -1.190 17.766 19.000 -0.074 0.000 0.814 133 A HN 0.602 nan 8.150 nan 0.000 0.444 134 G N -0.669 108.102 108.800 -0.048 0.000 2.422 134 G HA2 -0.056 3.884 3.960 -0.034 0.000 0.218 134 G HA3 -0.056 3.884 3.960 -0.034 0.000 0.218 134 G C 1.449 176.333 174.900 -0.026 0.000 1.140 134 G CA 1.181 46.261 45.100 -0.034 0.000 0.775 134 G HN 0.325 nan 8.290 nan 0.000 0.545 135 V N 0.861 120.759 119.914 -0.028 0.000 2.358 135 V HA -0.127 3.973 4.120 -0.034 0.000 0.246 135 V C 2.800 178.886 176.094 -0.014 0.000 1.047 135 V CA 1.821 64.110 62.300 -0.018 0.000 1.035 135 V CB -0.361 31.452 31.823 -0.016 0.000 0.658 135 V HN 0.350 nan 8.190 nan 0.000 0.452 136 M N 0.319 119.908 119.600 -0.018 0.000 2.394 136 M HA 0.016 4.475 4.480 -0.034 0.000 0.264 136 M C 2.146 178.438 176.300 -0.012 0.000 1.073 136 M CA 1.420 56.712 55.300 -0.014 0.000 1.111 136 M CB -0.540 32.048 32.600 -0.020 0.000 1.401 136 M HN 0.484 nan 8.290 nan 0.000 0.448 137 G N -0.021 108.770 108.800 -0.015 0.000 2.471 137 G HA2 -0.199 3.740 3.960 -0.034 0.000 0.219 137 G HA3 -0.199 3.740 3.960 -0.034 0.000 0.219 137 G C 1.328 176.223 174.900 -0.008 0.000 1.125 137 G CA 0.352 45.445 45.100 -0.012 0.000 0.775 137 G HN 0.494 nan 8.290 nan 0.000 0.548 138 Q N 0.273 120.069 119.800 -0.007 0.000 2.297 138 Q HA 0.005 4.325 4.340 -0.034 0.000 0.204 138 Q C 0.323 176.322 176.000 -0.002 0.000 0.962 138 Q CA 0.063 55.864 55.803 -0.004 0.000 0.879 138 Q CB -0.001 28.735 28.738 -0.004 0.000 0.947 138 Q HN 0.345 nan 8.270 nan 0.000 0.462 139 N N 2.415 121.114 118.700 -0.002 0.000 2.492 139 N HA -0.037 4.683 4.740 -0.034 0.000 0.260 139 N C -0.277 175.233 175.510 0.000 0.000 1.215 139 N CA 0.221 53.271 53.050 0.000 0.000 0.923 139 N CB 0.566 39.053 38.487 -0.000 0.000 1.092 139 N HN 0.239 nan 8.380 nan 0.000 0.448 140 E N 2.895 123.096 120.200 0.002 0.000 2.384 140 E HA 0.072 4.401 4.350 -0.034 0.000 0.266 140 E C -2.107 174.494 176.600 0.002 0.000 1.012 140 E CA -1.251 55.151 56.400 0.002 0.000 0.901 140 E CB 0.420 30.121 29.700 0.002 0.000 0.967 140 E HN 0.283 nan 8.360 nan 0.000 0.435 141 P HA -0.009 nan 4.420 nan 0.000 0.268 141 P C -0.635 176.667 177.300 0.003 0.000 1.205 141 P CA -0.147 62.955 63.100 0.003 0.000 0.771 141 P CB 0.606 32.309 31.700 0.004 0.000 0.858 142 D N 1.433 121.835 120.400 0.004 0.000 2.348 142 D HA 0.063 4.683 4.640 -0.034 0.000 0.272 142 D C 1.638 177.941 176.300 0.005 0.000 1.237 142 D CA 0.187 54.189 54.000 0.004 0.000 1.042 142 D CB -0.918 39.883 40.800 0.003 0.000 1.117 142 D HN 0.343 nan 8.370 nan 0.000 0.548 143 Q N -1.197 118.606 119.800 0.005 0.000 2.297 143 Q HA 0.154 4.474 4.340 -0.034 0.000 0.204 143 Q C 1.891 177.896 176.000 0.008 0.000 0.962 143 Q CA 1.592 57.398 55.803 0.005 0.000 0.879 143 Q CB -0.901 27.839 28.738 0.003 0.000 0.947 143 Q HN 0.734 nan 8.270 nan 0.000 0.462 144 G N -1.897 106.910 108.800 0.012 0.000 3.690 144 G HA2 0.441 4.380 3.960 -0.034 0.000 0.283 144 G HA3 0.441 4.380 3.960 -0.034 0.000 0.283 144 G C 1.093 176.007 174.900 0.022 0.000 1.057 144 G CA 0.363 45.474 45.100 0.019 0.000 0.821 144 G HN 1.469 nan 8.290 nan 0.000 0.526 145 G N -0.564 108.246 108.800 0.016 0.000 2.159 145 G HA2 -0.285 3.655 3.960 -0.034 0.000 0.256 145 G HA3 -0.285 3.655 3.960 -0.034 0.000 0.256 145 G C 0.291 175.198 174.900 0.012 0.000 0.977 145 G CA 0.440 45.548 45.100 0.014 0.000 0.652 145 G HN 0.763 nan 8.290 nan 0.000 0.531 146 Q N -0.378 119.429 119.800 0.011 0.000 2.235 146 Q HA 0.662 4.982 4.340 -0.034 0.000 0.250 146 Q C 1.331 177.332 176.000 0.001 0.000 0.909 146 Q CA -0.772 55.035 55.803 0.007 0.000 0.910 146 Q CB 0.581 29.325 28.738 0.008 0.000 1.223 146 Q HN 0.382 nan 8.270 nan 0.000 0.432 147 R N 1.645 122.144 120.500 -0.002 0.000 2.316 147 R HA 0.300 4.619 4.340 -0.034 0.000 0.201 147 R C 0.027 176.322 176.300 -0.008 0.000 0.888 147 R CA 0.478 56.576 56.100 -0.005 0.000 1.041 147 R CB 1.328 31.625 30.300 -0.005 0.000 1.115 147 R HN 0.756 nan 8.270 nan 0.000 0.559 148 G N -0.347 108.447 108.800 -0.011 0.000 2.506 148 G HA2 0.428 4.367 3.960 -0.034 0.000 0.292 148 G HA3 0.428 4.367 3.960 -0.034 0.000 0.292 148 G C -1.823 173.066 174.900 -0.018 0.000 1.425 148 G CA -0.457 44.634 45.100 -0.015 0.000 0.788 148 G HN -0.093 nan 8.290 nan 0.000 0.490 149 V N 0.401 120.302 119.914 -0.021 0.000 2.686 149 V HA 0.573 4.672 4.120 -0.034 0.000 0.306 149 V C -0.623 175.456 176.094 -0.025 0.000 1.065 149 V CA -0.514 61.771 62.300 -0.024 0.000 0.894 149 V CB 1.761 33.567 31.823 -0.028 0.000 1.004 149 V HN 0.669 nan 8.190 nan 0.000 0.424 150 I N 5.379 125.934 120.570 -0.025 0.000 2.406 150 I HA 0.537 4.687 4.170 -0.034 0.000 0.290 150 I C -0.801 175.304 176.117 -0.019 0.000 0.999 150 I CA -0.378 60.909 61.300 -0.023 0.000 1.124 150 I CB 1.856 39.840 38.000 -0.026 0.000 1.289 150 I HN 0.417 nan 8.210 nan 0.000 0.441 151 I N 6.475 127.036 120.570 -0.014 0.000 2.389 151 I HA 0.360 4.510 4.170 -0.034 0.000 0.288 151 I C -0.522 175.604 176.117 0.015 0.000 0.999 151 I CA -0.619 60.674 61.300 -0.011 0.000 1.129 151 I CB 1.327 39.309 38.000 -0.030 0.000 1.288 151 I HN 0.543 nan 8.210 nan 0.000 0.444 152 N N 3.769 122.481 118.700 0.020 0.000 2.443 152 N HA 0.471 5.191 4.740 -0.034 0.000 0.293 152 N C -0.790 174.755 175.510 0.058 0.000 1.159 152 N CA -0.553 52.516 53.050 0.032 0.000 0.904 152 N CB 2.067 40.565 38.487 0.018 0.000 1.214 152 N HN 0.393 nan 8.380 nan 0.000 0.513 153 T N 0.546 115.131 114.554 0.053 0.000 2.756 153 T HA 0.562 4.892 4.350 -0.034 0.000 0.290 153 T C 0.623 175.315 174.700 -0.013 0.000 0.985 153 T CA -0.561 61.574 62.100 0.058 0.000 0.955 153 T CB 1.368 70.249 68.868 0.021 0.000 0.930 153 T HN 0.588 nan 8.240 nan 0.000 0.451 154 A N 3.050 125.861 122.820 -0.015 0.000 3.770 154 A HA 0.930 5.229 4.320 -0.034 0.000 0.186 154 A C 0.615 178.146 177.584 -0.089 0.000 1.796 154 A CA -0.303 51.679 52.037 -0.091 0.000 1.822 154 A CB 0.071 19.013 19.000 -0.096 0.000 1.392 154 A HN 0.854 nan 8.150 nan 0.000 0.461 155 S N -3.416 112.241 115.700 -0.072 0.000 2.680 155 S HA 0.248 4.697 4.470 -0.034 0.000 0.284 155 S C 0.304 174.930 174.600 0.043 0.000 1.055 155 S CA 0.079 58.292 58.200 0.020 0.000 0.849 155 S CB 0.553 63.770 63.200 0.028 0.000 1.068 155 S HN 1.796 nan 8.310 nan 0.000 0.453 156 V N 1.914 121.926 119.914 0.164 0.000 2.913 156 V HA 0.191 4.290 4.120 -0.034 0.000 0.260 156 V C 2.315 178.501 176.094 0.154 0.000 1.098 156 V CA 2.041 64.493 62.300 0.253 0.000 1.121 156 V CB -1.557 30.415 31.823 0.248 0.000 0.714 156 V HN 1.188 nan 8.190 nan 0.000 0.487 157 A N 0.586 123.466 122.820 0.100 0.000 2.178 157 A HA 0.195 4.494 4.320 -0.034 0.000 0.218 157 A C 2.320 179.852 177.584 -0.085 0.000 1.157 157 A CA 1.584 53.667 52.037 0.077 0.000 0.689 157 A CB -0.677 18.462 19.000 0.232 0.000 0.787 157 A HN 0.977 nan 8.150 nan 0.000 0.465 158 A N -1.897 120.733 122.820 -0.317 0.000 2.168 158 A HA 0.296 4.596 4.320 -0.034 0.000 0.215 158 A C 1.469 178.682 177.584 -0.619 0.000 1.152 158 A CA 1.077 52.776 52.037 -0.564 0.000 0.716 158 A CB -0.385 18.034 19.000 -0.968 0.000 0.794 158 A HN 0.487 nan 8.150 nan 0.000 0.465 159 F N -1.424 118.544 119.950 0.030 0.000 2.640 159 F HA 0.273 4.806 4.527 0.011 0.000 0.285 159 F C 0.610 176.433 175.800 0.039 0.000 1.031 159 F CA 0.137 58.156 58.000 0.031 0.000 1.240 159 F CB 0.348 39.367 39.000 0.032 0.000 1.011 159 F HN 0.043 nan 8.300 nan 0.000 0.656 160 E N 0.358 120.681 120.200 0.206 0.000 3.846 160 E HA 0.322 4.652 4.350 -0.034 0.000 0.216 160 E C 0.255 176.920 176.600 0.108 0.000 1.092 160 E CA -0.294 56.192 56.400 0.145 0.000 1.370 160 E CB 0.633 30.416 29.700 0.138 0.000 1.227 160 E HN 0.175 nan 8.360 nan 0.000 0.442 161 G N 1.248 110.101 108.800 0.090 0.000 2.272 161 G HA2 -0.032 3.907 3.960 -0.034 0.000 0.247 161 G HA3 -0.032 3.907 3.960 -0.034 0.000 0.247 161 G C 0.101 175.052 174.900 0.085 0.000 1.272 161 G CA -0.149 45.006 45.100 0.091 0.000 0.921 161 G HN 0.197 nan 8.290 nan 0.000 0.495 162 Q N 0.326 120.176 119.800 0.084 0.000 2.414 162 Q HA 0.232 4.552 4.340 -0.034 0.000 0.206 162 Q C 0.320 176.358 176.000 0.064 0.000 1.058 162 Q CA -0.786 55.056 55.803 0.064 0.000 1.025 162 Q CB 1.207 29.973 28.738 0.048 0.000 1.196 162 Q HN 0.333 nan 8.270 nan 0.000 0.586 163 V N 1.125 121.070 119.914 0.050 0.000 2.493 163 V HA 0.103 4.203 4.120 -0.034 0.000 0.292 163 V C 1.156 177.275 176.094 0.042 0.000 1.016 163 V CA 1.975 64.305 62.300 0.049 0.000 1.097 163 V CB -0.060 31.784 31.823 0.035 0.000 0.947 163 V HN 1.101 nan 8.190 nan 0.000 0.479 164 G N 4.027 112.865 108.800 0.064 0.000 2.195 164 G HA2 -0.222 3.718 3.960 -0.034 0.000 0.224 164 G HA3 -0.222 3.718 3.960 -0.034 0.000 0.224 164 G C 0.492 175.453 174.900 0.102 0.000 0.990 164 G CA 0.265 45.403 45.100 0.064 0.000 0.639 164 G HN 0.635 nan 8.290 nan 0.000 0.514 165 Q N -0.030 119.837 119.800 0.111 0.000 2.204 165 Q HA 0.579 4.899 4.340 -0.034 0.000 0.209 165 Q C 2.388 178.495 176.000 0.179 0.000 0.861 165 Q CA 0.415 56.307 55.803 0.149 0.000 0.971 165 Q CB 0.602 29.428 28.738 0.147 0.000 1.095 165 Q HN 0.634 nan 8.270 nan 0.000 0.486 166 A N 1.086 124.020 122.820 0.190 0.000 1.908 166 A HA -0.203 4.097 4.320 -0.034 0.000 0.218 166 A C 2.235 179.950 177.584 0.219 0.000 1.181 166 A CA 1.876 54.031 52.037 0.197 0.000 0.627 166 A CB -0.401 18.713 19.000 0.191 0.000 0.818 166 A HN 0.443 nan 8.150 nan 0.000 0.445 167 A N -1.825 121.119 122.820 0.207 0.000 1.898 167 A HA -0.062 4.238 4.320 -0.034 0.000 0.216 167 A C 2.160 179.656 177.584 -0.147 0.000 1.181 167 A CA 1.603 53.552 52.037 -0.146 0.000 0.620 167 A CB -0.760 18.188 19.000 -0.086 0.000 0.819 167 A HN 0.675 nan 8.150 nan 0.000 0.442 168 Y N 1.125 121.374 120.300 -0.086 0.000 2.200 168 Y HA -0.140 4.391 4.550 -0.032 0.000 0.290 168 Y C 2.751 178.596 175.900 -0.091 0.000 1.137 168 Y CA 1.528 59.576 58.100 -0.087 0.000 1.163 168 Y CB -0.356 38.080 38.460 -0.039 0.000 0.988 168 Y HN 0.298 nan 8.280 nan 0.000 0.518 169 S N 0.094 115.799 115.700 0.009 0.000 2.382 169 S HA -0.186 4.263 4.470 -0.034 0.000 0.228 169 S C 2.271 176.786 174.600 -0.142 0.000 1.027 169 S CA 0.970 59.119 58.200 -0.084 0.000 0.991 169 S CB -0.736 62.471 63.200 0.013 0.000 0.823 169 S HN 0.619 nan 8.310 nan 0.000 0.469 170 A N 1.855 124.616 122.820 -0.100 0.000 1.877 170 A HA -0.131 4.168 4.320 -0.034 0.000 0.216 170 A C 2.396 179.870 177.584 -0.182 0.000 1.186 170 A CA 2.143 54.125 52.037 -0.091 0.000 0.620 170 A CB -1.097 17.895 19.000 -0.013 0.000 0.822 170 A HN 0.633 nan 8.150 nan 0.000 0.443 171 S N -0.462 115.076 115.700 -0.271 0.000 2.368 171 S HA -0.145 4.305 4.470 -0.034 0.000 0.224 171 S C 1.802 176.244 174.600 -0.264 0.000 1.029 171 S CA 1.430 59.471 58.200 -0.266 0.000 0.988 171 S CB -0.254 62.780 63.200 -0.278 0.000 0.838 171 S HN 0.400 nan 8.310 nan 0.000 0.462 172 K N 1.403 121.587 120.400 -0.361 0.000 2.228 172 K HA 0.190 4.490 4.320 -0.034 0.000 0.202 172 K C 2.243 178.674 176.600 -0.282 0.000 1.051 172 K CA 1.037 57.117 56.287 -0.345 0.000 0.960 172 K CB -1.232 30.975 32.500 -0.487 0.000 0.743 172 K HN 0.553 nan 8.250 nan 0.000 0.458 173 G N 0.596 109.240 108.800 -0.260 0.000 2.448 173 G HA2 -0.136 3.804 3.960 -0.034 0.000 0.218 173 G HA3 -0.136 3.804 3.960 -0.034 0.000 0.218 173 G C 1.613 176.427 174.900 -0.143 0.000 1.135 173 G CA 0.808 45.775 45.100 -0.223 0.000 0.784 173 G HN 0.393 nan 8.290 nan 0.000 0.543 174 G N 1.148 109.868 108.800 -0.133 0.000 2.408 174 G HA2 -0.132 3.808 3.960 -0.034 0.000 0.217 174 G HA3 -0.132 3.808 3.960 -0.034 0.000 0.217 174 G C 1.729 176.580 174.900 -0.082 0.000 1.150 174 G CA 0.692 45.734 45.100 -0.098 0.000 0.776 174 G HN 0.429 nan 8.290 nan 0.000 0.542 175 I N 0.324 120.836 120.570 -0.097 0.000 2.127 175 I HA -0.184 3.966 4.170 -0.034 0.000 0.241 175 I C 2.804 178.895 176.117 -0.043 0.000 1.075 175 I CA 0.643 61.907 61.300 -0.059 0.000 1.334 175 I CB -0.376 37.578 38.000 -0.076 0.000 1.040 175 I HN 0.023 nan 8.210 nan 0.000 0.405 176 V N 1.091 120.962 119.914 -0.072 0.000 2.287 176 V HA -0.276 3.824 4.120 -0.034 0.000 0.248 176 V C 2.564 178.654 176.094 -0.007 0.000 1.053 176 V CA 2.371 64.653 62.300 -0.031 0.000 1.027 176 V CB -1.447 30.323 31.823 -0.089 0.000 0.646 176 V HN 0.613 nan 8.190 nan 0.000 0.447 177 G N 0.096 108.881 108.800 -0.025 0.000 2.448 177 G HA2 -0.276 3.664 3.960 -0.034 0.000 0.219 177 G HA3 -0.276 3.664 3.960 -0.034 0.000 0.219 177 G C 1.479 176.374 174.900 -0.008 0.000 1.127 177 G CA 1.111 46.204 45.100 -0.011 0.000 0.766 177 G HN 0.653 nan 8.290 nan 0.000 0.552 178 M N -0.445 119.149 119.600 -0.009 0.000 2.495 178 M HA 0.280 4.740 4.480 -0.034 0.000 0.237 178 M C 1.836 178.154 176.300 0.029 0.000 1.131 178 M CA 0.899 56.203 55.300 0.007 0.000 1.032 178 M CB -0.251 32.352 32.600 0.005 0.000 1.513 178 M HN -0.096 nan 8.290 nan 0.000 0.488 179 T N 2.216 116.784 114.554 0.023 0.000 2.674 179 T HA -0.122 4.208 4.350 -0.034 0.000 0.265 179 T C 1.678 176.389 174.700 0.018 0.000 1.039 179 T CA 1.818 63.933 62.100 0.024 0.000 1.150 179 T CB -0.235 68.647 68.868 0.023 0.000 0.864 179 T HN 0.428 nan 8.240 nan 0.000 0.427 180 L N 2.386 123.617 121.223 0.013 0.000 2.072 180 L HA 0.058 4.378 4.340 -0.034 0.000 0.205 180 L C -0.794 176.080 176.870 0.007 0.000 1.079 180 L CA 1.641 56.483 54.840 0.004 0.000 0.752 180 L CB -1.146 40.915 42.059 0.003 0.000 0.906 180 L HN 0.124 nan 8.230 nan 0.000 0.436 181 P HA -0.135 nan 4.420 nan 0.000 0.217 181 P C 2.076 179.395 177.300 0.031 0.000 1.151 181 P CA 1.689 64.799 63.100 0.016 0.000 0.828 181 P CB -0.011 31.696 31.700 0.013 0.000 0.788 182 I N -0.140 120.459 120.570 0.048 0.000 2.394 182 I HA -0.167 3.982 4.170 -0.034 0.000 0.251 182 I C 2.534 178.666 176.117 0.025 0.000 1.136 182 I CA 1.218 62.553 61.300 0.058 0.000 1.425 182 I CB -0.760 37.289 38.000 0.083 0.000 1.079 182 I HN -0.098 nan 8.210 nan 0.000 0.425 183 A N 1.058 123.884 122.820 0.010 0.000 1.930 183 A HA -0.164 4.136 4.320 -0.034 0.000 0.217 183 A C 2.388 179.966 177.584 -0.010 0.000 1.175 183 A CA 1.288 53.320 52.037 -0.009 0.000 0.627 183 A CB -0.451 18.536 19.000 -0.022 0.000 0.815 183 A HN 0.319 nan 8.150 nan 0.000 0.443 184 R N -0.433 120.064 120.500 -0.005 0.000 2.115 184 R HA -0.069 4.251 4.340 -0.034 0.000 0.226 184 R C 1.388 177.689 176.300 0.002 0.000 1.100 184 R CA 1.197 57.293 56.100 -0.006 0.000 0.980 184 R CB -0.290 30.008 30.300 -0.003 0.000 0.875 184 R HN 0.420 nan 8.270 nan 0.000 0.445 185 D N 0.753 121.160 120.400 0.012 0.000 2.144 185 D HA -0.111 4.509 4.640 -0.034 0.000 0.199 185 D C 1.606 177.910 176.300 0.008 0.000 0.984 185 D CA 1.161 55.171 54.000 0.017 0.000 0.834 185 D CB 0.102 40.922 40.800 0.034 0.000 0.955 185 D HN 0.202 nan 8.370 nan 0.000 0.465 186 L N 0.050 121.275 121.223 0.002 0.000 2.607 186 L HA 0.260 4.580 4.340 -0.034 0.000 0.228 186 L C 2.191 179.056 176.870 -0.008 0.000 1.123 186 L CA -0.053 54.784 54.840 -0.005 0.000 0.890 186 L CB -0.026 42.027 42.059 -0.010 0.000 1.103 186 L HN -0.094 nan 8.230 nan 0.000 0.468 187 A N 1.599 124.413 122.820 -0.009 0.000 1.917 187 A HA -0.135 4.165 4.320 -0.034 0.000 0.219 187 A C 0.004 177.585 177.584 -0.005 0.000 1.182 187 A CA 1.635 53.665 52.037 -0.012 0.000 0.633 187 A CB -1.634 17.357 19.000 -0.016 0.000 0.819 187 A HN 0.309 nan 8.150 nan 0.000 0.448 188 P HA -0.082 nan 4.420 nan 0.000 0.222 188 P C 1.079 178.379 177.300 -0.000 0.000 1.147 188 P CA 1.018 64.118 63.100 0.000 0.000 0.790 188 P CB -0.231 31.470 31.700 0.001 0.000 0.780 189 I N -6.013 114.556 120.570 -0.003 0.000 3.941 189 I HA 0.510 4.660 4.170 -0.034 0.000 0.335 189 I C 0.693 176.808 176.117 -0.004 0.000 1.402 189 I CA 0.095 61.392 61.300 -0.003 0.000 1.112 189 I CB -0.611 37.385 38.000 -0.006 0.000 1.043 189 I HN -0.014 nan 8.210 nan 0.000 0.395 190 G N 2.695 111.493 108.800 -0.004 0.000 2.225 190 G HA2 -0.229 3.711 3.960 -0.034 0.000 0.264 190 G HA3 -0.229 3.711 3.960 -0.034 0.000 0.264 190 G C -0.235 174.661 174.900 -0.008 0.000 1.060 190 G CA 0.019 45.117 45.100 -0.003 0.000 0.833 190 G HN 0.519 nan 8.290 nan 0.000 0.498 191 I N 0.362 120.925 120.570 -0.013 0.000 2.389 191 I HA 0.394 4.544 4.170 -0.034 0.000 0.288 191 I C 0.925 177.029 176.117 -0.021 0.000 0.999 191 I CA -0.898 60.392 61.300 -0.017 0.000 1.129 191 I CB 1.220 39.209 38.000 -0.019 0.000 1.288 191 I HN 0.055 nan 8.210 nan 0.000 0.444 192 R N 4.357 124.843 120.500 -0.023 0.000 2.560 192 R HA 0.655 4.975 4.340 -0.034 0.000 0.270 192 R C -1.013 175.271 176.300 -0.027 0.000 1.074 192 R CA -0.616 55.466 56.100 -0.031 0.000 1.140 192 R CB 1.651 31.931 30.300 -0.033 0.000 1.073 192 R HN 0.318 nan 8.270 nan 0.000 0.527 193 V N 2.698 122.595 119.914 -0.029 0.000 2.524 193 V HA 0.349 4.449 4.120 -0.034 0.000 0.297 193 V C -0.657 175.425 176.094 -0.019 0.000 1.035 193 V CA -0.671 61.618 62.300 -0.019 0.000 0.867 193 V CB 1.881 33.698 31.823 -0.009 0.000 1.004 193 V HN 0.432 nan 8.190 nan 0.000 0.426 194 V N 3.300 123.204 119.914 -0.017 0.000 2.876 194 V HA 0.665 4.765 4.120 -0.034 0.000 0.312 194 V C -0.095 175.998 176.094 -0.002 0.000 1.085 194 V CA -0.400 61.892 62.300 -0.014 0.000 0.945 194 V CB 2.806 34.614 31.823 -0.026 0.000 1.017 194 V HN 0.852 nan 8.190 nan 0.000 0.428 195 T N 4.463 119.025 114.554 0.013 0.000 2.856 195 T HA 0.705 5.035 4.350 -0.034 0.000 0.283 195 T C -0.539 174.186 174.700 0.043 0.000 1.008 195 T CA -0.235 61.883 62.100 0.029 0.000 0.997 195 T CB 1.422 70.312 68.868 0.036 0.000 0.992 195 T HN 0.384 nan 8.240 nan 0.000 0.454 196 I N 1.973 122.578 120.570 0.058 0.000 2.493 196 I HA 0.632 4.782 4.170 -0.034 0.000 0.298 196 I C -0.037 176.154 176.117 0.123 0.000 0.998 196 I CA -1.010 60.338 61.300 0.079 0.000 1.137 196 I CB 1.659 39.689 38.000 0.050 0.000 1.310 196 I HN 0.680 nan 8.210 nan 0.000 0.445 197 A N 7.802 130.711 122.820 0.148 0.000 2.399 197 A HA 0.685 4.984 4.320 -0.034 0.000 0.327 197 A C -2.663 175.033 177.584 0.187 0.000 1.367 197 A CA -1.542 50.592 52.037 0.161 0.000 0.842 197 A CB 0.066 19.215 19.000 0.248 0.000 1.142 197 A HN 0.294 nan 8.150 nan 0.000 0.495 198 P HA 0.303 nan 4.420 nan 0.000 0.274 198 P C 0.978 178.446 177.300 0.280 0.000 1.231 198 P CA 0.146 63.375 63.100 0.216 0.000 0.790 198 P CB 1.360 33.028 31.700 -0.053 0.000 0.951 199 G N 1.690 110.722 108.800 0.385 0.000 2.672 199 G HA2 0.252 4.192 3.960 -0.034 0.000 0.200 199 G HA3 0.252 4.192 3.960 -0.034 0.000 0.200 199 G C -0.583 174.484 174.900 0.278 0.000 1.819 199 G CA -0.110 45.147 45.100 0.262 0.000 0.902 199 G HN 0.393 nan 8.290 nan 0.000 0.512 200 L N 0.279 121.627 121.223 0.208 0.000 2.349 200 L HA 0.567 4.886 4.340 -0.034 0.000 0.278 200 L C -1.457 175.455 176.870 0.071 0.000 0.996 200 L CA -0.537 54.389 54.840 0.144 0.000 0.825 200 L CB 2.163 44.241 42.059 0.032 0.000 1.243 200 L HN 0.147 nan 8.230 nan 0.000 0.412 201 F N 0.938 120.884 119.950 -0.006 0.000 2.579 201 F HA 0.578 5.082 4.527 -0.037 0.000 0.324 201 F C 0.493 176.280 175.800 -0.022 0.000 1.058 201 F CA -0.784 57.209 58.000 -0.011 0.000 0.944 201 F CB 2.056 41.045 39.000 -0.018 0.000 1.245 201 F HN 0.390 nan 8.300 nan 0.000 0.477 202 A N 2.003 124.892 122.820 0.114 0.000 2.990 202 A HA 0.505 4.805 4.320 -0.034 0.000 0.282 202 A C 0.093 177.725 177.584 0.079 0.000 1.688 202 A CA 0.158 52.229 52.037 0.057 0.000 1.391 202 A CB -1.308 17.700 19.000 0.012 0.000 1.112 202 A HN 0.720 nan 8.150 nan 0.000 0.588 203 T N -1.897 112.697 114.554 0.066 0.000 2.773 203 T HA 0.619 4.949 4.350 -0.034 0.000 0.278 203 T C -2.145 172.559 174.700 0.008 0.000 1.011 203 T CA -1.556 60.562 62.100 0.030 0.000 1.014 203 T CB 1.055 69.930 68.868 0.011 0.000 1.293 203 T HN 0.004 nan 8.240 nan 0.000 0.554 204 P HA -0.002 nan 4.420 nan 0.000 0.216 204 P C 1.710 178.999 177.300 -0.019 0.000 1.150 204 P CA 0.347 63.439 63.100 -0.013 0.000 0.837 204 P CB -0.080 31.610 31.700 -0.016 0.000 0.786 205 L N -0.830 120.379 121.223 -0.022 0.000 2.137 205 L HA -0.219 4.101 4.340 -0.034 0.000 0.213 205 L C 2.020 178.863 176.870 -0.044 0.000 1.085 205 L CA 1.771 56.590 54.840 -0.035 0.000 0.760 205 L CB -1.066 40.971 42.059 -0.036 0.000 0.893 205 L HN -0.063 nan 8.230 nan 0.000 0.434 206 L N -1.068 120.139 121.223 -0.028 0.000 2.017 206 L HA -0.156 4.164 4.340 -0.034 0.000 0.208 206 L C 1.599 178.448 176.870 -0.035 0.000 1.073 206 L CA 0.989 55.810 54.840 -0.032 0.000 0.745 206 L CB -1.687 40.362 42.059 -0.016 0.000 0.894 206 L HN 0.478 nan 8.230 nan 0.000 0.432 216 F N -0.477 119.465 119.950 -0.014 0.000 3.022 216 F HA 0.541 5.048 4.527 -0.034 0.000 0.351 216 F C 1.963 177.756 175.800 -0.012 0.000 1.170 216 F CA 0.436 58.429 58.000 -0.012 0.000 1.066 216 F CB -0.797 38.198 39.000 -0.008 0.000 1.297 216 F HN 0.018 nan 8.300 nan 0.000 0.519 217 L N 0.322 121.536 121.223 -0.015 0.000 2.012 217 L HA 0.191 4.511 4.340 -0.034 0.000 0.210 217 L C 2.779 179.637 176.870 -0.021 0.000 1.073 217 L CA 2.987 57.818 54.840 -0.015 0.000 0.748 217 L CB -1.930 nan 42.059 nan 0.000 0.891 217 L HN 1.225 nan 8.230 nan 0.000 0.431 218 A N 0.381 123.183 122.820 -0.030 0.000 1.986 218 A HA -0.211 4.089 4.320 -0.034 0.000 0.220 218 A C 2.690 180.255 177.584 -0.030 0.000 1.171 218 A CA 2.366 54.378 52.037 -0.041 0.000 0.640 218 A CB -0.997 17.977 19.000 -0.043 0.000 0.811 218 A HN 1.195 nan 8.150 nan 0.000 0.451 219 S N -1.619 114.071 115.700 -0.016 0.000 2.481 219 S HA 0.078 4.528 4.470 -0.034 0.000 0.231 219 S C 1.984 176.584 174.600 0.001 0.000 0.996 219 S CA 1.170 59.366 58.200 -0.006 0.000 0.942 219 S CB -0.542 62.657 63.200 -0.002 0.000 0.768 219 S HN 0.893 nan 8.310 nan 0.000 0.520 220 Q N 1.022 120.821 119.800 -0.001 0.000 2.378 220 Q HA 0.334 4.654 4.340 -0.034 0.000 0.205 220 Q C 1.044 177.050 176.000 0.010 0.000 0.954 220 Q CA 0.947 56.755 55.803 0.007 0.000 0.901 220 Q CB -0.916 27.827 28.738 0.009 0.000 0.981 220 Q HN 0.562 nan 8.270 nan 0.000 0.483 221 V N 2.278 122.190 119.914 -0.004 0.000 2.439 221 V HA 0.066 4.165 4.120 -0.034 0.000 0.271 221 V C -1.640 174.463 176.094 0.014 0.000 1.040 221 V CA -0.790 61.503 62.300 -0.010 0.000 1.002 221 V CB 1.241 33.030 31.823 -0.056 0.000 1.000 221 V HN 0.282 nan 8.190 nan 0.000 0.477 222 P HA -0.092 nan 4.420 nan 0.000 0.213 222 P C -0.167 177.237 177.300 0.173 0.000 1.170 222 P CA 1.364 64.516 63.100 0.088 0.000 0.902 222 P CB 0.209 31.959 31.700 0.084 0.000 0.789 223 F N -2.492 117.450 119.950 -0.013 0.000 2.652 223 F HA 0.376 4.881 4.527 -0.036 0.000 0.320 223 F C -2.942 172.846 175.800 -0.021 0.000 1.115 223 F CA -2.601 55.389 58.000 -0.017 0.000 1.053 223 F CB 0.585 39.578 39.000 -0.012 0.000 1.297 223 F HN -0.251 nan 8.300 nan 0.000 0.471 224 P HA 0.090 nan 4.420 nan 0.000 0.266 224 P C -0.575 176.491 177.300 -0.389 0.000 1.195 224 P CA 0.097 62.519 63.100 -1.131 0.000 0.768 224 P CB 0.908 32.156 31.700 -0.753 0.000 0.838 225 S N 3.176 118.769 115.700 -0.179 0.000 4.087 225 S HA 0.301 4.751 4.470 -0.034 0.000 0.213 225 S C 0.002 174.550 174.600 -0.087 0.000 1.415 225 S CA -0.550 57.611 58.200 -0.065 0.000 0.893 225 S CB -1.207 62.010 63.200 0.029 0.000 1.529 225 S HN 0.491 nan 8.310 nan 0.000 0.457 226 R N 1.317 121.737 120.500 -0.133 0.000 2.728 226 R HA 0.449 4.769 4.340 -0.034 0.000 0.274 226 R C -1.403 174.794 176.300 -0.170 0.000 1.030 226 R CA -1.138 54.884 56.100 -0.129 0.000 0.876 226 R CB 0.342 30.559 30.300 -0.137 0.000 1.259 226 R HN 0.213 nan 8.270 nan 0.000 0.468 227 L N 1.327 122.454 121.223 -0.160 0.000 2.461 227 L HA 0.302 4.622 4.340 -0.034 0.000 0.272 227 L C 1.171 177.819 176.870 -0.370 0.000 1.197 227 L CA 0.208 54.918 54.840 -0.218 0.000 0.836 227 L CB 0.406 42.383 42.059 -0.137 0.000 1.105 227 L HN 0.911 nan 8.230 nan 0.000 0.477 228 G N 0.836 109.195 108.800 -0.734 0.000 2.554 228 G HA2 0.033 3.972 3.960 -0.034 0.000 0.238 228 G HA3 0.033 3.972 3.960 -0.034 0.000 0.238 228 G C -0.623 173.937 174.900 -0.565 0.000 1.259 228 G CA -0.327 44.040 45.100 -1.222 0.000 0.843 228 G HN 0.686 nan 8.290 nan 0.000 0.582 229 D N 1.335 121.613 120.400 -0.205 0.000 2.168 229 D HA 0.286 4.906 4.640 -0.034 0.000 0.246 229 D C -1.522 174.998 176.300 0.368 0.000 1.050 229 D CA -2.183 51.860 54.000 0.073 0.000 0.857 229 D CB 2.154 42.967 40.800 0.022 0.000 1.169 229 D HN -0.048 nan 8.370 nan 0.000 0.453 230 P HA -0.100 nan 4.420 nan 0.000 0.218 230 P C 0.907 178.370 177.300 0.271 0.000 1.148 230 P CA 1.510 64.797 63.100 0.311 0.000 0.822 230 P CB 0.169 31.959 31.700 0.150 0.000 0.784 231 A N -0.142 122.799 122.820 0.201 0.000 2.019 231 A HA -0.221 4.079 4.320 -0.034 0.000 0.219 231 A C 2.045 179.756 177.584 0.212 0.000 1.164 231 A CA 1.520 53.658 52.037 0.167 0.000 0.644 231 A CB -1.065 18.000 19.000 0.108 0.000 0.805 231 A HN 0.224 nan 8.150 nan 0.000 0.449 232 E N -1.917 118.440 120.200 0.261 0.000 2.208 232 E HA -0.151 4.179 4.350 -0.034 0.000 0.193 232 E C 1.691 178.482 176.600 0.318 0.000 0.988 232 E CA 1.109 57.666 56.400 0.260 0.000 0.828 232 E CB -0.235 29.612 29.700 0.245 0.000 0.763 232 E HN 0.850 nan 8.360 nan 0.000 0.478 233 Y N 1.257 121.679 120.300 0.204 0.000 2.184 233 Y HA -0.136 4.392 4.550 -0.037 0.000 0.290 233 Y C 2.276 178.193 175.900 0.029 0.000 1.129 233 Y CA 1.350 59.457 58.100 0.011 0.000 1.144 233 Y CB -0.345 37.938 38.460 -0.294 0.000 0.995 233 Y HN -0.017 nan 8.280 nan 0.000 0.513 234 A N 0.162 123.115 122.820 0.222 0.000 1.917 234 A HA -0.314 3.985 4.320 -0.034 0.000 0.219 234 A C 2.325 179.917 177.584 0.013 0.000 1.182 234 A CA 2.084 54.176 52.037 0.091 0.000 0.633 234 A CB -1.502 17.577 19.000 0.131 0.000 0.819 234 A HN 0.780 nan 8.150 nan 0.000 0.448 235 H N -0.781 118.287 119.070 -0.003 0.000 2.423 235 H HA -0.083 4.452 4.556 -0.035 0.000 0.297 235 H C 1.913 177.205 175.328 -0.060 0.000 1.075 235 H CA 1.732 57.769 56.048 -0.018 0.000 1.342 235 H CB -0.072 29.699 29.762 0.015 0.000 1.395 235 H HN 0.368 nan 8.280 nan 0.000 0.530 236 L N 0.646 121.819 121.223 -0.084 0.000 2.109 236 L HA -0.085 4.235 4.340 -0.034 0.000 0.207 236 L C 2.567 179.282 176.870 -0.258 0.000 1.086 236 L CA 0.947 55.691 54.840 -0.159 0.000 0.760 236 L CB -0.812 41.176 42.059 -0.118 0.000 0.910 236 L HN 0.043 nan 8.230 nan 0.000 0.437 237 V N 0.081 119.791 119.914 -0.339 0.000 2.282 237 V HA -0.380 3.719 4.120 -0.034 0.000 0.249 237 V C 2.638 178.617 176.094 -0.192 0.000 1.057 237 V CA 2.244 64.371 62.300 -0.287 0.000 1.032 237 V CB -0.784 30.875 31.823 -0.274 0.000 0.645 237 V HN 0.692 nan 8.190 nan 0.000 0.447 238 Q N -0.706 118.980 119.800 -0.190 0.000 2.096 238 Q HA -0.272 4.048 4.340 -0.034 0.000 0.204 238 Q C 2.298 178.190 176.000 -0.180 0.000 0.982 238 Q CA 2.203 57.907 55.803 -0.164 0.000 0.850 238 Q CB -0.251 28.387 28.738 -0.167 0.000 0.901 238 Q HN 0.588 nan 8.270 nan 0.000 0.422 239 M N 0.452 119.898 119.600 -0.258 0.000 2.213 239 M HA -0.127 4.333 4.480 -0.034 0.000 0.263 239 M C 1.849 178.083 176.300 -0.111 0.000 1.062 239 M CA 1.128 56.316 55.300 -0.187 0.000 1.105 239 M CB -0.355 32.132 32.600 -0.188 0.000 1.385 239 M HN 0.189 nan 8.290 nan 0.000 0.417 240 V N 0.851 120.696 119.914 -0.114 0.000 2.358 240 V HA -0.274 3.826 4.120 -0.034 0.000 0.246 240 V C 2.470 178.525 176.094 -0.063 0.000 1.047 240 V CA 1.659 63.911 62.300 -0.081 0.000 1.035 240 V CB -0.544 31.223 31.823 -0.093 0.000 0.658 240 V HN 0.451 nan 8.190 nan 0.000 0.452 241 I N -0.246 120.279 120.570 -0.075 0.000 2.252 241 I HA -0.216 3.933 4.170 -0.034 0.000 0.245 241 I C 2.466 178.558 176.117 -0.042 0.000 1.102 241 I CA 1.561 62.828 61.300 -0.055 0.000 1.385 241 I CB -0.347 37.617 38.000 -0.060 0.000 1.064 241 I HN 0.368 nan 8.210 nan 0.000 0.414 242 E N 0.265 120.434 120.200 -0.051 0.000 2.208 242 E HA -0.102 4.228 4.350 -0.034 0.000 0.193 242 E C 0.876 177.467 176.600 -0.015 0.000 0.988 242 E CA 0.182 56.561 56.400 -0.034 0.000 0.828 242 E CB -0.028 29.644 29.700 -0.046 0.000 0.763 242 E HN 0.308 nan 8.360 nan 0.000 0.478 243 N N 1.171 119.864 118.700 -0.012 0.000 2.408 243 N HA 0.029 4.749 4.740 -0.034 0.000 0.257 243 N C -2.119 173.418 175.510 0.045 0.000 1.064 243 N CA -1.532 51.530 53.050 0.021 0.000 0.952 243 N CB 1.308 39.809 38.487 0.023 0.000 1.093 243 N HN -0.163 nan 8.380 nan 0.000 0.490 244 P HA 0.052 nan 4.420 nan 0.000 0.236 244 P C 0.313 177.728 177.300 0.192 0.000 1.177 244 P CA 0.523 63.681 63.100 0.097 0.000 0.773 244 P CB 0.032 31.787 31.700 0.091 0.000 0.878 245 F N -0.891 119.052 119.950 -0.013 0.000 2.639 245 F HA 0.309 4.817 4.527 -0.031 0.000 0.302 245 F C 0.287 176.082 175.800 -0.008 0.000 1.097 245 F CA -0.813 57.182 58.000 -0.009 0.000 1.294 245 F CB 0.227 39.223 39.000 -0.007 0.000 1.027 245 F HN -0.257 nan 8.300 nan 0.000 0.550 246 L N 1.805 123.044 121.223 0.027 0.000 2.276 246 L HA 0.403 4.723 4.340 -0.034 0.000 0.286 246 L C -0.723 176.096 176.870 -0.086 0.000 1.061 246 L CA -0.145 54.671 54.840 -0.040 0.000 0.807 246 L CB 0.449 42.505 42.059 -0.005 0.000 1.177 246 L HN 0.137 nan 8.230 nan 0.000 0.429 247 N N 2.200 120.828 118.700 -0.120 0.000 2.555 247 N HA 0.478 5.198 4.740 -0.034 0.000 0.265 247 N C 0.133 175.588 175.510 -0.092 0.000 1.135 247 N CA 0.302 53.285 53.050 -0.113 0.000 0.925 247 N CB 1.816 40.206 38.487 -0.161 0.000 1.662 247 N HN 0.691 nan 8.380 nan 0.000 0.489 248 G N 1.014 109.781 108.800 -0.056 0.000 2.179 248 G HA2 -0.237 3.702 3.960 -0.034 0.000 0.257 248 G HA3 -0.237 3.702 3.960 -0.034 0.000 0.257 248 G C -0.138 174.749 174.900 -0.022 0.000 1.010 248 G CA 0.982 46.059 45.100 -0.037 0.000 0.736 248 G HN 0.774 nan 8.290 nan 0.000 0.513 249 E N -0.790 119.401 120.200 -0.016 0.000 2.369 249 E HA 0.701 5.031 4.350 -0.034 0.000 0.270 249 E C -0.479 176.135 176.600 0.025 0.000 0.909 249 E CA -0.833 55.568 56.400 0.002 0.000 0.775 249 E CB 2.106 31.799 29.700 -0.012 0.000 1.270 249 E HN 0.413 nan 8.360 nan 0.000 0.445 250 V N 4.257 124.201 119.914 0.051 0.000 2.417 250 V HA 0.477 4.577 4.120 -0.034 0.000 0.291 250 V C -0.035 176.106 176.094 0.077 0.000 1.024 250 V CA -0.590 61.764 62.300 0.089 0.000 0.861 250 V CB 1.124 33.060 31.823 0.187 0.000 0.985 250 V HN 0.621 nan 8.190 nan 0.000 0.436 251 I N 4.996 125.610 120.570 0.074 0.000 2.377 251 I HA 0.516 4.666 4.170 -0.034 0.000 0.293 251 I C 0.268 176.445 176.117 0.100 0.000 0.987 251 I CA -0.633 60.703 61.300 0.060 0.000 1.185 251 I CB 1.666 39.687 38.000 0.035 0.000 1.341 251 I HN 0.486 nan 8.210 nan 0.000 0.455 252 R N 4.812 125.367 120.500 0.091 0.000 2.349 252 R HA 0.543 4.863 4.340 -0.034 0.000 0.299 252 R C -1.059 175.321 176.300 0.133 0.000 1.027 252 R CA -0.781 55.397 56.100 0.131 0.000 0.958 252 R CB 1.406 31.760 30.300 0.090 0.000 1.047 252 R HN 0.317 nan 8.270 nan 0.000 0.468 253 L N 4.140 125.478 121.223 0.192 0.000 2.401 253 L HA 0.309 4.629 4.340 -0.034 0.000 0.263 253 L C -0.993 176.057 176.870 0.300 0.000 1.004 253 L CA 0.042 55.026 54.840 0.240 0.000 0.881 253 L CB 1.073 43.311 42.059 0.298 0.000 1.219 253 L HN 0.788 nan 8.230 nan 0.000 0.441 254 D N 1.611 122.115 120.400 0.173 0.000 2.557 254 D HA 0.180 4.800 4.640 -0.034 0.000 0.317 254 D C 0.930 177.252 176.300 0.036 0.000 1.403 254 D CA 0.394 54.473 54.000 0.131 0.000 0.886 254 D CB -0.211 40.678 40.800 0.148 0.000 1.363 254 D HN 0.671 nan 8.370 nan 0.000 0.458 255 G N 0.732 109.539 108.800 0.012 0.000 2.153 255 G HA2 0.002 3.942 3.960 -0.034 0.000 0.252 255 G HA3 0.002 3.942 3.960 -0.034 0.000 0.252 255 G C 1.102 176.016 174.900 0.024 0.000 0.994 255 G CA 1.094 46.177 45.100 -0.028 0.000 0.698 255 G HN 1.508 nan 8.290 nan 0.000 0.521 256 A N -2.227 120.620 122.820 0.045 0.000 3.080 256 A HA -0.233 4.067 4.320 -0.034 0.000 0.254 256 A C 0.914 178.526 177.584 0.047 0.000 1.277 256 A CA 1.523 53.591 52.037 0.051 0.000 1.065 256 A CB -1.963 17.074 19.000 0.062 0.000 1.160 256 A HN 2.008 nan 8.150 nan 0.000 0.886 257 I N 0.327 120.925 120.570 0.046 0.000 2.836 257 I HA 0.300 4.450 4.170 -0.034 0.000 0.285 257 I C 0.382 176.534 176.117 0.058 0.000 1.174 257 I CA -0.008 61.321 61.300 0.047 0.000 1.405 257 I CB 0.286 38.312 38.000 0.044 0.000 1.385 257 I HN 0.338 nan 8.210 nan 0.000 0.594 258 R N 7.617 128.150 120.500 0.055 0.000 2.502 258 R HA 0.410 4.729 4.340 -0.034 0.000 0.300 258 R C -1.110 175.228 176.300 0.064 0.000 0.984 258 R CA -0.885 55.253 56.100 0.063 0.000 0.882 258 R CB 1.823 32.152 30.300 0.049 0.000 1.180 258 R HN 0.545 nan 8.270 nan 0.000 0.444 259 M N 3.109 122.757 119.600 0.080 0.000 2.185 259 M HA 0.169 4.629 4.480 -0.034 0.000 0.357 259 M C 0.916 177.251 176.300 0.060 0.000 1.260 259 M CA -0.111 55.230 55.300 0.069 0.000 1.124 259 M CB 0.594 33.242 32.600 0.081 0.000 1.600 259 M HN 0.440 nan 8.290 nan 0.000 0.467 260 Q N 3.883 123.711 119.800 0.047 0.000 2.318 260 Q HA 0.532 4.852 4.340 -0.034 0.000 0.222 260 Q C -2.453 173.572 176.000 0.042 0.000 1.003 260 Q CA -1.548 54.280 55.803 0.041 0.000 0.936 260 Q CB -0.197 28.560 28.738 0.033 0.000 1.204 260 Q HN 0.322 nan 8.270 nan 0.000 0.524 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.123 63.100 0.039 0.000 0.800 261 P CB 0.000 31.722 31.700 0.037 0.000 0.726