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 1vlw_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMKMEELFKK HKIVAVLRAN SVEEAKEKAL AVFEGGVHLI EITFTVPDAD DATA SEQUENCE TVIKELSFLK EKGAIIGAGT VTSVEQCRKA VESGAEFIVS PHLDEEISQF DATA SEQUENCE CKEKGVFYMP GVMTPTELVK AMKLGHTILK LFPGEVVGPQ FVKAMKGPFP DATA SEQUENCE NVKFVPTGGV NLDNVcEWFK AGVLAVGVGS ALVKGTPDEV REKAKAFVEK DATA SEQUENCE IRGc 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.319 175.328 -0.015 0.000 0.993 0 H CA 0.000 56.119 56.048 0.119 0.000 1.023 0 H CB 0.000 29.883 29.762 0.201 0.000 1.292 1 M N 2.130 121.732 119.600 0.003 0.000 2.254 1 M HA 0.367 4.847 4.480 -0.000 0.000 0.265 1 M C 2.534 178.809 176.300 -0.042 0.000 1.066 1 M CA 3.725 59.016 55.300 -0.016 0.000 1.123 1 M CB -1.964 30.635 32.600 -0.001 0.000 1.388 1 M HN 1.258 nan 8.290 nan 0.000 0.425 2 K N -0.407 119.967 120.400 -0.042 0.000 2.057 2 K HA 0.074 4.394 4.320 -0.000 0.000 0.206 2 K C 1.924 178.463 176.600 -0.102 0.000 1.050 2 K CA 2.104 58.360 56.287 -0.052 0.000 0.935 2 K CB -0.925 31.559 32.500 -0.026 0.000 0.715 2 K HN 0.711 nan 8.250 nan 0.000 0.439 3 M N 1.238 120.738 119.600 -0.167 0.000 2.254 3 M HA 0.033 4.513 4.480 -0.000 0.000 0.265 3 M C 2.089 178.221 176.300 -0.281 0.000 1.066 3 M CA 1.867 56.975 55.300 -0.319 0.000 1.123 3 M CB -0.015 32.278 32.600 -0.511 0.000 1.388 3 M HN 0.601 nan 8.290 nan 0.000 0.425 4 E N -0.420 119.655 120.200 -0.209 0.000 2.077 4 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 4 E C 1.500 178.113 176.600 0.022 0.000 0.989 4 E CA 1.357 57.733 56.400 -0.039 0.000 0.800 4 E CB -0.021 29.659 29.700 -0.034 0.000 0.746 4 E HN 0.454 nan 8.360 nan 0.000 0.452 5 E N 0.340 120.517 120.200 -0.039 0.000 2.285 5 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 5 E C 2.229 178.780 176.600 -0.080 0.000 0.997 5 E CA 0.274 56.650 56.400 -0.041 0.000 0.845 5 E CB 0.024 29.695 29.700 -0.047 0.000 0.782 5 E HN 0.397 nan 8.360 nan 0.000 0.491 6 L N -0.330 120.823 121.223 -0.116 0.000 2.056 6 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 6 L C 2.259 179.046 176.870 -0.137 0.000 1.078 6 L CA 0.986 55.735 54.840 -0.152 0.000 0.749 6 L CB -0.370 41.581 42.059 -0.180 0.000 0.901 6 L HN 0.052 nan 8.230 nan 0.000 0.433 7 F N 0.177 120.083 119.950 -0.073 0.000 2.102 7 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 7 F C 2.662 178.465 175.800 0.005 0.000 1.105 7 F CA 1.475 59.451 58.000 -0.040 0.000 1.239 7 F CB -0.437 38.508 39.000 -0.092 0.000 0.991 7 F HN -0.058 nan 8.300 nan 0.000 0.474 8 K N 0.740 121.236 120.400 0.160 0.000 2.026 8 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 8 K C 2.263 178.871 176.600 0.012 0.000 1.048 8 K CA 1.718 58.063 56.287 0.098 0.000 0.929 8 K CB -0.229 32.302 32.500 0.052 0.000 0.713 8 K HN 0.156 nan 8.250 nan 0.000 0.439 9 K N -0.468 119.873 120.400 -0.099 0.000 2.032 9 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 9 K C 2.012 178.452 176.600 -0.267 0.000 1.048 9 K CA 1.653 57.790 56.287 -0.250 0.000 0.927 9 K CB -0.020 32.219 32.500 -0.435 0.000 0.712 9 K HN 0.302 nan 8.250 nan 0.000 0.441 10 H N -0.552 118.502 119.070 -0.026 0.000 2.476 10 H HA 0.155 4.711 4.556 -0.000 0.000 0.292 10 H C 0.864 176.212 175.328 0.033 0.000 1.019 10 H CA 1.077 57.105 56.048 -0.033 0.000 1.330 10 H CB 0.621 30.356 29.762 -0.045 0.000 1.451 10 H HN 0.190 nan 8.280 nan 0.000 0.535 11 K N -0.532 120.006 120.400 0.231 0.000 3.578 11 K HA -0.186 4.134 4.320 -0.000 0.000 0.270 11 K C 0.262 177.076 176.600 0.357 0.000 1.003 11 K CA 1.301 57.770 56.287 0.304 0.000 1.128 11 K CB -1.282 31.297 32.500 0.131 0.000 1.341 11 K HN 0.248 nan 8.250 nan 0.000 0.499 12 I N 0.960 121.672 120.570 0.237 0.000 2.582 12 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 12 I C -1.065 175.122 176.117 0.116 0.000 1.066 12 I CA -1.032 60.365 61.300 0.161 0.000 1.053 12 I CB 1.937 39.999 38.000 0.104 0.000 1.241 12 I HN -0.127 nan 8.210 nan 0.000 0.421 13 V N 6.801 126.766 119.914 0.086 0.000 2.448 13 V HA 0.612 4.732 4.120 -0.000 0.000 0.295 13 V C 0.365 176.478 176.094 0.032 0.000 1.025 13 V CA -0.717 61.641 62.300 0.096 0.000 0.859 13 V CB 1.398 33.325 31.823 0.173 0.000 0.988 13 V HN 0.821 nan 8.190 nan 0.000 0.431 14 A N 4.571 127.418 122.820 0.044 0.000 2.347 14 A HA 0.584 4.904 4.320 -0.000 0.000 0.287 14 A C -0.174 177.432 177.584 0.037 0.000 1.199 14 A CA -0.226 51.816 52.037 0.008 0.000 0.851 14 A CB 0.204 19.215 19.000 0.018 0.000 1.118 14 A HN 0.751 nan 8.150 nan 0.000 0.525 15 V N 4.855 124.771 119.914 0.003 0.000 2.353 15 V HA 0.173 4.293 4.120 -0.000 0.000 0.264 15 V C -0.240 175.855 176.094 0.001 0.000 1.049 15 V CA -0.305 62.002 62.300 0.012 0.000 0.896 15 V CB 0.670 32.483 31.823 -0.017 0.000 1.025 15 V HN 0.724 nan 8.190 nan 0.000 0.475 16 L N 8.101 129.330 121.223 0.009 0.000 2.264 16 L HA 0.540 4.880 4.340 -0.000 0.000 0.287 16 L C 0.239 177.104 176.870 -0.007 0.000 1.039 16 L CA -0.022 54.818 54.840 0.000 0.000 0.829 16 L CB 0.577 42.635 42.059 -0.001 0.000 1.211 16 L HN 0.537 nan 8.230 nan 0.000 0.427 17 R N 4.287 124.784 120.500 -0.005 0.000 2.474 17 R HA 0.943 5.283 4.340 -0.000 0.000 0.295 17 R C -0.832 175.463 176.300 -0.008 0.000 0.980 17 R CA -0.743 55.352 56.100 -0.007 0.000 0.934 17 R CB 1.724 32.025 30.300 0.002 0.000 1.101 17 R HN 0.707 nan 8.270 nan 0.000 0.469 18 A N 1.325 124.135 122.820 -0.016 0.000 2.612 18 A HA 0.239 4.559 4.320 -0.000 0.000 0.293 18 A C -0.351 177.222 177.584 -0.019 0.000 1.075 18 A CA -0.911 51.118 52.037 -0.015 0.000 0.680 18 A CB 1.386 20.376 19.000 -0.018 0.000 1.279 18 A HN 0.815 nan 8.150 nan 0.000 0.411 19 N N -0.205 118.487 118.700 -0.014 0.000 2.373 19 N HA 0.112 4.852 4.740 -0.000 0.000 0.181 19 N C 0.199 175.696 175.510 -0.021 0.000 1.082 19 N CA 0.952 53.994 53.050 -0.014 0.000 0.885 19 N CB 0.236 38.719 38.487 -0.007 0.000 0.977 19 N HN 1.006 nan 8.380 nan 0.000 0.462 20 S N -2.303 113.383 115.700 -0.024 0.000 2.579 20 S HA 0.436 4.906 4.470 -0.000 0.000 0.272 20 S C 0.582 175.161 174.600 -0.034 0.000 1.141 20 S CA -0.658 57.525 58.200 -0.028 0.000 0.843 20 S CB 1.423 64.612 63.200 -0.020 0.000 1.122 20 S HN -0.215 nan 8.310 nan 0.000 0.468 21 V N 1.544 121.434 119.914 -0.040 0.000 2.332 21 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 21 V C 2.581 178.660 176.094 -0.026 0.000 1.055 21 V CA 2.241 64.516 62.300 -0.042 0.000 1.038 21 V CB -0.867 30.929 31.823 -0.044 0.000 0.651 21 V HN 0.881 nan 8.190 nan 0.000 0.450 22 E N -0.204 119.984 120.200 -0.020 0.000 2.072 22 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 22 E C 2.197 178.795 176.600 -0.003 0.000 0.985 22 E CA 1.312 57.705 56.400 -0.011 0.000 0.801 22 E CB -0.239 29.453 29.700 -0.014 0.000 0.750 22 E HN 0.776 nan 8.360 nan 0.000 0.452 23 E N 0.644 120.841 120.200 -0.006 0.000 2.110 23 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 23 E C 1.906 178.508 176.600 0.004 0.000 0.988 23 E CA 1.068 57.468 56.400 0.001 0.000 0.804 23 E CB 0.027 29.725 29.700 -0.002 0.000 0.745 23 E HN 0.177 nan 8.360 nan 0.000 0.458 24 A N 1.186 124.002 122.820 -0.006 0.000 1.897 24 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 24 A C 2.013 179.601 177.584 0.007 0.000 1.181 24 A CA 1.280 53.311 52.037 -0.009 0.000 0.620 24 A CB -0.240 18.740 19.000 -0.034 0.000 0.821 24 A HN 0.114 nan 8.150 nan 0.000 0.443 25 K N 0.108 120.520 120.400 0.020 0.000 2.057 25 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 25 K C 2.006 178.657 176.600 0.085 0.000 1.049 25 K CA 1.580 57.906 56.287 0.064 0.000 0.931 25 K CB -0.226 32.318 32.500 0.074 0.000 0.714 25 K HN 0.870 nan 8.250 nan 0.000 0.440 26 E N 1.355 121.588 120.200 0.055 0.000 2.152 26 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 26 E C 1.652 178.289 176.600 0.060 0.000 0.983 26 E CA 0.987 57.422 56.400 0.059 0.000 0.818 26 E CB 0.004 29.725 29.700 0.035 0.000 0.758 26 E HN 0.161 nan 8.360 nan 0.000 0.467 27 K N 0.543 120.969 120.400 0.044 0.000 2.116 27 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 27 K C 2.254 178.882 176.600 0.047 0.000 1.052 27 K CA 0.895 57.206 56.287 0.040 0.000 0.952 27 K CB -0.058 32.457 32.500 0.025 0.000 0.729 27 K HN 0.198 nan 8.250 nan 0.000 0.446 28 A N 1.373 124.217 122.820 0.041 0.000 1.902 28 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 28 A C 2.050 179.674 177.584 0.068 0.000 1.181 28 A CA 1.170 53.225 52.037 0.029 0.000 0.623 28 A CB -0.502 18.485 19.000 -0.020 0.000 0.818 28 A HN 0.222 nan 8.150 nan 0.000 0.443 29 L N -0.125 121.162 121.223 0.106 0.000 1.994 29 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 29 L C 2.708 179.681 176.870 0.170 0.000 1.071 29 L CA 2.292 57.235 54.840 0.172 0.000 0.745 29 L CB -1.047 41.148 42.059 0.227 0.000 0.892 29 L HN 0.349 nan 8.230 nan 0.000 0.431 30 A N -1.207 121.683 122.820 0.117 0.000 1.917 30 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 30 A C 2.434 180.069 177.584 0.086 0.000 1.182 30 A CA 2.225 54.317 52.037 0.091 0.000 0.633 30 A CB -1.308 17.733 19.000 0.068 0.000 0.819 30 A HN 0.348 nan 8.150 nan 0.000 0.448 31 V N -1.561 118.407 119.914 0.091 0.000 2.453 31 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 31 V C 2.153 178.303 176.094 0.093 0.000 1.048 31 V CA 2.096 64.444 62.300 0.080 0.000 1.049 31 V CB -0.524 31.337 31.823 0.064 0.000 0.672 31 V HN 0.636 nan 8.190 nan 0.000 0.457 32 F N 1.310 121.242 119.950 -0.029 0.000 2.113 32 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 32 F C 2.283 178.066 175.800 -0.028 0.000 1.103 32 F CA 2.154 60.109 58.000 -0.075 0.000 1.248 32 F CB -0.288 38.617 39.000 -0.157 0.000 0.999 32 F HN 0.219 nan 8.300 nan 0.000 0.475 33 E N -0.216 119.966 120.200 -0.030 0.000 2.160 33 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 33 E C 2.298 178.840 176.600 -0.097 0.000 0.991 33 E CA 0.996 57.345 56.400 -0.085 0.000 0.810 33 E CB -0.625 29.101 29.700 0.044 0.000 0.742 33 E HN 0.565 nan 8.360 nan 0.000 0.466 34 G N -0.810 107.963 108.800 -0.045 0.000 2.744 34 G HA2 0.079 4.039 3.960 -0.000 0.000 0.211 34 G HA3 0.079 4.039 3.960 -0.000 0.000 0.211 34 G C 1.002 175.885 174.900 -0.028 0.000 1.143 34 G CA 0.401 45.492 45.100 -0.015 0.000 0.788 34 G HN 0.427 nan 8.290 nan 0.000 0.534 35 G N -1.517 107.231 108.800 -0.086 0.000 2.168 35 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.197 35 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.197 35 G C 0.049 175.012 174.900 0.106 0.000 0.997 35 G CA -0.071 45.012 45.100 -0.029 0.000 0.658 35 G HN 0.632 nan 8.290 nan 0.000 0.513 36 V N 1.740 121.708 119.914 0.090 0.000 2.408 36 V HA 0.358 4.478 4.120 -0.000 0.000 0.267 36 V C 1.285 177.503 176.094 0.207 0.000 1.047 36 V CA -0.161 62.217 62.300 0.130 0.000 0.937 36 V CB 1.017 32.886 31.823 0.076 0.000 0.999 36 V HN 0.410 nan 8.190 nan 0.000 0.472 37 H N 3.663 122.686 119.070 -0.079 0.000 2.639 37 H HA 0.321 4.877 4.556 -0.000 0.000 0.267 37 H C 0.205 175.432 175.328 -0.169 0.000 0.958 37 H CA -0.010 55.961 56.048 -0.130 0.000 1.221 37 H CB 0.869 30.292 29.762 -0.565 0.000 1.446 37 H HN 0.375 nan 8.280 nan 0.000 0.512 38 L N 2.268 123.469 121.223 -0.037 0.000 2.275 38 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 38 L C -0.717 176.231 176.870 0.129 0.000 1.046 38 L CA -0.205 54.642 54.840 0.012 0.000 0.805 38 L CB 1.585 43.591 42.059 -0.090 0.000 1.193 38 L HN 0.031 nan 8.230 nan 0.000 0.426 39 I N 3.316 124.019 120.570 0.222 0.000 2.500 39 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 39 I C -0.440 175.783 176.117 0.177 0.000 1.063 39 I CA -0.335 61.056 61.300 0.152 0.000 1.062 39 I CB 2.286 40.302 38.000 0.028 0.000 1.223 39 I HN 0.595 nan 8.210 nan 0.000 0.435 40 E N 7.525 127.842 120.200 0.194 0.000 2.073 40 E HA 0.434 4.784 4.350 -0.000 0.000 0.269 40 E C -1.142 175.484 176.600 0.043 0.000 0.917 40 E CA -0.708 55.784 56.400 0.153 0.000 0.757 40 E CB 1.024 30.907 29.700 0.305 0.000 1.111 40 E HN 0.494 nan 8.360 nan 0.000 0.410 41 I N 4.671 125.227 120.570 -0.023 0.000 2.322 41 I HA 0.037 4.207 4.170 -0.000 0.000 0.292 41 I C 0.592 176.715 176.117 0.009 0.000 1.060 41 I CA -0.019 61.261 61.300 -0.034 0.000 1.309 41 I CB 1.240 39.186 38.000 -0.090 0.000 1.415 41 I HN 0.481 nan 8.210 nan 0.000 0.492 42 T N 2.688 117.247 114.554 0.009 0.000 2.901 42 T HA 0.120 4.470 4.350 -0.000 0.000 0.301 42 T C 0.706 175.431 174.700 0.042 0.000 1.012 42 T CA -0.190 61.943 62.100 0.055 0.000 1.135 42 T CB 0.391 69.272 68.868 0.021 0.000 0.936 42 T HN 0.307 nan 8.240 nan 0.000 0.539 43 F N 1.883 121.812 119.950 -0.035 0.000 2.816 43 F HA 0.109 4.636 4.527 -0.000 0.000 0.302 43 F C 2.551 178.334 175.800 -0.029 0.000 1.178 43 F CA 0.501 58.481 58.000 -0.033 0.000 1.421 43 F CB -0.483 38.496 39.000 -0.034 0.000 1.114 43 F HN 0.839 nan 8.300 nan 0.000 0.573 44 T N -3.126 111.467 114.554 0.064 0.000 3.169 44 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 44 T C 0.548 175.229 174.700 -0.031 0.000 1.111 44 T CA 0.083 62.193 62.100 0.016 0.000 1.010 44 T CB -0.854 68.025 68.868 0.018 0.000 0.984 44 T HN -0.150 nan 8.240 nan 0.000 0.537 45 V N 3.508 123.373 119.914 -0.082 0.000 2.488 45 V HA 0.306 4.426 4.120 -0.000 0.000 0.277 45 V C -2.167 173.844 176.094 -0.139 0.000 1.046 45 V CA -2.173 60.062 62.300 -0.109 0.000 0.986 45 V CB 0.740 32.482 31.823 -0.135 0.000 0.989 45 V HN 0.250 nan 8.190 nan 0.000 0.475 46 P HA 0.097 nan 4.420 nan 0.000 0.265 46 P C -0.059 177.162 177.300 -0.133 0.000 1.193 46 P CA 0.282 63.326 63.100 -0.092 0.000 0.765 46 P CB 0.160 31.826 31.700 -0.058 0.000 0.823 47 D N 1.268 121.582 120.400 -0.143 0.000 2.751 47 D HA -0.234 4.406 4.640 -0.000 0.000 0.233 47 D C 1.216 177.366 176.300 -0.250 0.000 1.149 47 D CA 1.220 55.127 54.000 -0.155 0.000 0.682 47 D CB -1.378 39.366 40.800 -0.093 0.000 1.068 47 D HN 0.469 nan 8.370 nan 0.000 0.429 48 A N 0.839 123.390 122.820 -0.449 0.000 1.997 48 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 48 A C 2.001 179.299 177.584 -0.477 0.000 1.172 48 A CA 2.266 53.944 52.037 -0.598 0.000 0.645 48 A CB -0.169 18.132 19.000 -1.165 0.000 0.813 48 A HN 0.495 nan 8.150 nan 0.000 0.454 49 D N -1.240 118.912 120.400 -0.413 0.000 2.178 49 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 49 D C 1.597 177.849 176.300 -0.081 0.000 0.974 49 D CA 1.764 55.691 54.000 -0.121 0.000 0.841 49 D CB -1.120 39.706 40.800 0.043 0.000 0.953 49 D HN 0.321 nan 8.370 nan 0.000 0.478 50 T N 0.545 115.042 114.554 -0.096 0.000 2.812 50 T HA -0.040 4.310 4.350 -0.000 0.000 0.264 50 T C 2.238 176.899 174.700 -0.066 0.000 1.042 50 T CA 1.072 63.134 62.100 -0.064 0.000 1.140 50 T CB -0.240 68.594 68.868 -0.056 0.000 0.870 50 T HN 0.021 nan 8.240 nan 0.000 0.445 51 V N 1.803 121.658 119.914 -0.100 0.000 2.231 51 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 51 V C 2.380 178.432 176.094 -0.069 0.000 1.054 51 V CA 1.777 64.028 62.300 -0.083 0.000 1.015 51 V CB -0.704 31.050 31.823 -0.115 0.000 0.638 51 V HN 0.479 nan 8.190 nan 0.000 0.444 52 I N -0.398 120.116 120.570 -0.094 0.000 2.208 52 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 52 I C 2.619 178.703 176.117 -0.055 0.000 1.097 52 I CA 1.978 63.230 61.300 -0.081 0.000 1.363 52 I CB -0.456 37.502 38.000 -0.070 0.000 1.051 52 I HN 0.295 nan 8.210 nan 0.000 0.413 53 K N 1.096 121.474 120.400 -0.035 0.000 2.057 53 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 53 K C 1.831 178.432 176.600 0.003 0.000 1.050 53 K CA 1.476 57.754 56.287 -0.016 0.000 0.935 53 K CB 0.001 32.494 32.500 -0.010 0.000 0.715 53 K HN 0.365 nan 8.250 nan 0.000 0.439 54 E N 0.339 120.547 120.200 0.015 0.000 2.418 54 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 54 E C 1.301 178.003 176.600 0.172 0.000 1.026 54 E CA 0.387 56.827 56.400 0.066 0.000 0.862 54 E CB 0.147 29.872 29.700 0.041 0.000 0.799 54 E HN 0.337 nan 8.360 nan 0.000 0.518 55 L N 1.156 122.414 121.223 0.058 0.000 2.653 55 L HA 0.043 4.383 4.340 -0.000 0.000 0.232 55 L C 2.124 178.848 176.870 -0.245 0.000 1.169 55 L CA -0.026 54.764 54.840 -0.083 0.000 0.951 55 L CB -0.027 41.930 42.059 -0.169 0.000 1.181 55 L HN 0.094 nan 8.230 nan 0.000 0.460 56 S N 0.045 115.705 115.700 -0.067 0.000 2.481 56 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 56 S C 1.876 176.418 174.600 -0.096 0.000 0.996 56 S CA 0.403 58.545 58.200 -0.095 0.000 0.942 56 S CB -0.481 62.701 63.200 -0.031 0.000 0.768 56 S HN 0.569 nan 8.310 nan 0.000 0.520 57 F N 0.933 120.820 119.950 -0.106 0.000 2.293 57 F HA 0.201 4.728 4.527 -0.000 0.000 0.300 57 F C 1.683 177.377 175.800 -0.177 0.000 1.086 57 F CA 0.375 58.309 58.000 -0.110 0.000 1.375 57 F CB -0.596 38.353 39.000 -0.085 0.000 1.045 57 F HN 0.235 nan 8.300 nan 0.000 0.516 58 L N 0.964 121.411 121.223 -1.293 0.000 2.162 58 L HA 0.042 4.382 4.340 -0.000 0.000 0.205 58 L C 2.603 178.975 176.870 -0.831 0.000 1.086 58 L CA 1.452 55.533 54.840 -1.264 0.000 0.778 58 L CB -0.994 40.267 42.059 -1.329 0.000 0.928 58 L HN 0.267 nan 8.230 nan 0.000 0.446 59 K N -0.085 119.990 120.400 -0.542 0.000 2.044 59 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 59 K C 1.799 178.252 176.600 -0.244 0.000 1.049 59 K CA 2.037 58.125 56.287 -0.332 0.000 0.927 59 K CB -0.114 32.257 32.500 -0.214 0.000 0.713 59 K HN 0.422 nan 8.250 nan 0.000 0.443 60 E N 0.275 120.357 120.200 -0.196 0.000 2.209 60 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 60 E C 1.645 178.189 176.600 -0.093 0.000 0.993 60 E CA 1.171 57.511 56.400 -0.100 0.000 0.819 60 E CB 0.049 29.724 29.700 -0.043 0.000 0.745 60 E HN 0.347 nan 8.360 nan 0.000 0.477 61 K N -0.709 119.578 120.400 -0.189 0.000 2.459 61 K HA 0.043 4.363 4.320 -0.000 0.000 0.193 61 K C 1.093 177.685 176.600 -0.012 0.000 1.030 61 K CA 0.531 56.760 56.287 -0.096 0.000 1.026 61 K CB 0.646 33.047 32.500 -0.166 0.000 0.809 61 K HN 0.258 nan 8.250 nan 0.000 0.504 62 G N 0.546 109.264 108.800 -0.137 0.000 2.205 62 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.180 62 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.180 62 G C 0.128 174.961 174.900 -0.111 0.000 1.004 62 G CA -0.214 44.877 45.100 -0.015 0.000 0.670 62 G HN 0.388 nan 8.290 nan 0.000 0.496 63 A N 1.125 123.697 122.820 -0.414 0.000 2.462 63 A HA 0.612 4.932 4.320 -0.000 0.000 0.243 63 A C 0.419 177.883 177.584 -0.199 0.000 1.076 63 A CA 0.243 52.050 52.037 -0.383 0.000 0.773 63 A CB 0.159 18.740 19.000 -0.699 0.000 1.010 63 A HN 0.663 nan 8.150 nan 0.000 0.493 64 I N 3.387 123.901 120.570 -0.093 0.000 2.328 64 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 64 I C -0.438 175.726 176.117 0.079 0.000 1.012 64 I CA -0.102 61.204 61.300 0.010 0.000 1.195 64 I CB 0.532 38.563 38.000 0.052 0.000 1.350 64 I HN 0.442 nan 8.210 nan 0.000 0.464 65 I N 5.262 125.809 120.570 -0.038 0.000 2.362 65 I HA 0.609 4.779 4.170 -0.000 0.000 0.289 65 I C 0.664 176.564 176.117 -0.362 0.000 0.994 65 I CA 0.004 61.214 61.300 -0.150 0.000 1.158 65 I CB 2.014 39.911 38.000 -0.172 0.000 1.315 65 I HN 0.671 nan 8.210 nan 0.000 0.451 66 G N 3.964 112.284 108.800 -0.800 0.000 3.042 66 G HA2 0.848 4.808 3.960 -0.000 0.000 0.278 66 G HA3 0.848 4.808 3.960 -0.000 0.000 0.278 66 G C -1.639 172.893 174.900 -0.613 0.000 1.371 66 G CA -0.734 43.545 45.100 -1.368 0.000 1.009 66 G HN 0.688 nan 8.290 nan 0.000 0.523 67 A N -1.045 121.555 122.820 -0.367 0.000 2.342 67 A HA 0.887 5.207 4.320 -0.000 0.000 0.323 67 A C 0.239 177.869 177.584 0.077 0.000 1.125 67 A CA 0.048 52.090 52.037 0.009 0.000 0.785 67 A CB 1.441 20.551 19.000 0.184 0.000 1.221 67 A HN 1.526 nan 8.150 nan 0.000 0.463 68 G N -0.496 108.392 108.800 0.147 0.000 2.568 68 G HA2 0.543 4.503 3.960 -0.000 0.000 0.313 68 G HA3 0.543 4.503 3.960 -0.000 0.000 0.313 68 G C 0.045 175.028 174.900 0.138 0.000 1.227 68 G CA 0.040 45.217 45.100 0.127 0.000 0.979 68 G HN 1.420 nan 8.290 nan 0.000 0.486 69 T N -1.231 113.355 114.554 0.053 0.000 3.946 69 T HA -0.213 4.137 4.350 -0.000 0.000 0.356 69 T C 0.422 175.148 174.700 0.042 0.000 0.758 69 T CA 0.736 62.857 62.100 0.035 0.000 1.911 69 T CB -1.686 67.198 68.868 0.027 0.000 1.835 69 T HN 0.748 nan 8.240 nan 0.000 0.807 70 V N 2.437 122.347 119.914 -0.006 0.000 2.370 70 V HA 0.290 4.410 4.120 -0.000 0.000 0.257 70 V C 1.678 177.759 176.094 -0.021 0.000 1.064 70 V CA 0.786 62.994 62.300 -0.153 0.000 0.975 70 V CB 0.681 32.354 31.823 -0.251 0.000 1.067 70 V HN 0.801 nan 8.190 nan 0.000 0.485 71 T N -0.344 114.185 114.554 -0.041 0.000 3.054 71 T HA 0.210 4.560 4.350 -0.000 0.000 0.255 71 T C 0.609 175.304 174.700 -0.009 0.000 1.035 71 T CA 0.371 62.497 62.100 0.043 0.000 0.941 71 T CB 0.298 69.137 68.868 -0.049 0.000 1.026 71 T HN 0.699 nan 8.240 nan 0.000 0.533 72 S N -0.488 115.146 115.700 -0.110 0.000 2.627 72 S HA 0.593 5.063 4.470 -0.000 0.000 0.283 72 S C 0.767 175.225 174.600 -0.237 0.000 1.127 72 S CA -0.551 57.567 58.200 -0.136 0.000 0.863 72 S CB 1.707 64.837 63.200 -0.118 0.000 1.121 72 S HN -0.107 nan 8.310 nan 0.000 0.479 73 V N 1.242 121.005 119.914 -0.253 0.000 2.515 73 V HA -0.062 4.058 4.120 -0.000 0.000 0.250 73 V C 2.765 178.570 176.094 -0.482 0.000 1.058 73 V CA 2.405 64.462 62.300 -0.405 0.000 1.064 73 V CB -1.077 30.528 31.823 -0.364 0.000 0.675 73 V HN 1.013 nan 8.190 nan 0.000 0.461 74 E N 0.703 120.712 120.200 -0.318 0.000 2.058 74 E HA -0.259 4.090 4.350 -0.000 0.000 0.194 74 E C 2.209 178.656 176.600 -0.255 0.000 0.997 74 E CA 1.762 58.009 56.400 -0.256 0.000 0.801 74 E CB -0.351 29.259 29.700 -0.149 0.000 0.746 74 E HN 0.640 nan 8.360 nan 0.000 0.450 75 Q N -0.635 118.991 119.800 -0.290 0.000 2.096 75 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 75 Q C 2.503 178.136 176.000 -0.612 0.000 0.982 75 Q CA 1.551 57.076 55.803 -0.464 0.000 0.850 75 Q CB -0.459 27.897 28.738 -0.638 0.000 0.901 75 Q HN 0.469 nan 8.270 nan 0.000 0.422 76 C N 0.438 119.432 119.300 -0.510 0.000 2.446 76 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 76 C C 2.742 177.583 174.990 -0.250 0.000 1.275 76 C CA 0.681 59.465 59.018 -0.390 0.000 1.727 76 C CB -0.751 26.763 27.740 -0.377 0.000 2.010 76 C HN 0.451 nan 8.230 nan 0.000 0.486 77 R N 0.621 120.860 120.500 -0.434 0.000 2.070 77 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 77 R C 2.439 178.726 176.300 -0.022 0.000 1.138 77 R CA 1.789 57.748 56.100 -0.234 0.000 0.936 77 R CB -0.337 29.750 30.300 -0.355 0.000 0.839 77 R HN 0.512 nan 8.270 nan 0.000 0.429 78 K N -0.104 120.274 120.400 -0.036 0.000 2.059 78 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 78 K C 2.103 178.794 176.600 0.152 0.000 1.050 78 K CA 1.740 58.072 56.287 0.074 0.000 0.927 78 K CB -0.282 32.303 32.500 0.142 0.000 0.714 78 K HN 0.286 nan 8.250 nan 0.000 0.447 79 A N 0.939 123.865 122.820 0.178 0.000 1.865 79 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 79 A C 2.402 180.056 177.584 0.117 0.000 1.191 79 A CA 1.886 54.060 52.037 0.228 0.000 0.623 79 A CB -0.823 18.219 19.000 0.070 0.000 0.826 79 A HN 0.108 nan 8.150 nan 0.000 0.444 80 V N 0.605 120.581 119.914 0.104 0.000 2.343 80 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 80 V C 2.514 178.658 176.094 0.083 0.000 1.051 80 V CA 2.094 64.458 62.300 0.107 0.000 1.036 80 V CB -0.850 31.080 31.823 0.179 0.000 0.654 80 V HN 0.576 nan 8.190 nan 0.000 0.451 81 E N 0.453 120.706 120.200 0.088 0.000 2.130 81 E HA -0.199 4.150 4.350 -0.000 0.000 0.196 81 E C 2.338 178.964 176.600 0.044 0.000 0.998 81 E CA 1.728 58.166 56.400 0.063 0.000 0.806 81 E CB -0.469 29.265 29.700 0.057 0.000 0.738 81 E HN 0.592 nan 8.360 nan 0.000 0.459 82 S N -0.727 115.002 115.700 0.048 0.000 2.474 82 S HA 0.062 4.532 4.470 -0.000 0.000 0.235 82 S C 1.506 176.111 174.600 0.008 0.000 0.997 82 S CA 0.882 59.098 58.200 0.026 0.000 0.949 82 S CB 0.241 63.458 63.200 0.029 0.000 0.766 82 S HN 0.547 nan 8.310 nan 0.000 0.517 83 G N 0.794 109.602 108.800 0.012 0.000 2.154 83 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.186 83 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.186 83 G C 0.106 174.992 174.900 -0.022 0.000 1.000 83 G CA -0.297 44.800 45.100 -0.005 0.000 0.664 83 G HN 0.807 nan 8.290 nan 0.000 0.513 84 A N 0.211 123.020 122.820 -0.018 0.000 2.567 84 A HA 0.501 4.821 4.320 -0.000 0.000 0.240 84 A C 1.106 178.672 177.584 -0.030 0.000 1.053 84 A CA 1.309 53.307 52.037 -0.065 0.000 0.755 84 A CB 0.134 19.110 19.000 -0.039 0.000 0.978 84 A HN 0.556 nan 8.150 nan 0.000 0.507 85 E N 0.975 121.140 120.200 -0.059 0.000 2.460 85 E HA 0.215 4.565 4.350 -0.000 0.000 0.200 85 E C -0.515 176.256 176.600 0.284 0.000 1.011 85 E CA 0.302 56.757 56.400 0.092 0.000 0.912 85 E CB 0.246 30.013 29.700 0.111 0.000 0.953 85 E HN 0.784 nan 8.360 nan 0.000 0.494 86 F N -0.896 119.163 119.950 0.182 0.000 2.662 86 F HA 0.590 5.117 4.527 -0.000 0.000 0.312 86 F C -1.133 174.820 175.800 0.254 0.000 1.113 86 F CA -1.541 56.645 58.000 0.311 0.000 0.951 86 F CB 1.183 40.460 39.000 0.462 0.000 1.344 86 F HN -0.376 nan 8.300 nan 0.000 0.462 87 I N 3.021 123.868 120.570 0.462 0.000 2.498 87 I HA 0.595 4.765 4.170 -0.000 0.000 0.290 87 I C -0.914 175.448 176.117 0.409 0.000 1.032 87 I CA -0.891 60.589 61.300 0.300 0.000 1.073 87 I CB 1.846 39.958 38.000 0.186 0.000 1.251 87 I HN 0.572 nan 8.210 nan 0.000 0.426 88 V N 4.486 124.584 119.914 0.308 0.000 2.680 88 V HA 0.688 4.808 4.120 -0.000 0.000 0.309 88 V C 0.016 176.206 176.094 0.160 0.000 1.052 88 V CA -0.580 61.843 62.300 0.205 0.000 0.908 88 V CB 2.062 34.010 31.823 0.209 0.000 1.001 88 V HN 0.907 nan 8.190 nan 0.000 0.431 89 S N 3.418 119.184 115.700 0.109 0.000 2.599 89 S HA 0.646 5.116 4.470 -0.000 0.000 0.287 89 S C -2.257 172.366 174.600 0.038 0.000 1.105 89 S CA -1.503 56.770 58.200 0.122 0.000 0.899 89 S CB 2.539 65.885 63.200 0.243 0.000 1.100 89 S HN 0.488 nan 8.310 nan 0.000 0.482 90 P HA 0.046 nan 4.420 nan 0.000 0.229 90 P C 0.157 177.631 177.300 0.289 0.000 1.160 90 P CA 1.189 64.300 63.100 0.018 0.000 0.777 90 P CB -0.348 31.355 31.700 0.004 0.000 0.814 91 H N -1.533 117.562 119.070 0.042 0.000 3.043 91 H HA 0.520 5.076 4.556 -0.000 0.000 0.302 91 H C -1.155 174.173 175.328 0.001 0.000 1.506 91 H CA -1.596 54.475 56.048 0.040 0.000 1.282 91 H CB 0.339 30.130 29.762 0.049 0.000 1.914 91 H HN -0.202 nan 8.280 nan 0.000 0.625 92 L N 1.881 122.944 121.223 -0.268 0.000 2.265 92 L HA 0.322 4.662 4.340 -0.000 0.000 0.289 92 L C -0.599 176.033 176.870 -0.396 0.000 1.033 92 L CA -0.068 54.581 54.840 -0.318 0.000 0.814 92 L CB 0.621 42.591 42.059 -0.148 0.000 1.203 92 L HN 0.688 nan 8.230 nan 0.000 0.423 93 D N 3.356 123.554 120.400 -0.337 0.000 2.408 93 D HA 0.171 4.811 4.640 -0.000 0.000 0.243 93 D C 0.286 176.557 176.300 -0.047 0.000 1.075 93 D CA -0.171 53.717 54.000 -0.187 0.000 0.832 93 D CB 1.619 42.303 40.800 -0.195 0.000 1.162 93 D HN 0.703 nan 8.370 nan 0.000 0.515 94 E N 1.975 122.165 120.200 -0.017 0.000 2.158 94 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 94 E C 1.226 177.830 176.600 0.006 0.000 0.982 94 E CA 0.925 57.339 56.400 0.022 0.000 0.823 94 E CB 0.460 30.175 29.700 0.026 0.000 0.766 94 E HN 0.566 nan 8.360 nan 0.000 0.468 95 E N 0.617 120.804 120.200 -0.022 0.000 2.072 95 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 95 E C 1.985 178.555 176.600 -0.051 0.000 0.985 95 E CA 0.814 57.200 56.400 -0.024 0.000 0.801 95 E CB -0.043 29.635 29.700 -0.037 0.000 0.750 95 E HN 0.233 nan 8.360 nan 0.000 0.452 96 I N 0.705 121.180 120.570 -0.158 0.000 2.335 96 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 96 I C 2.538 178.421 176.117 -0.390 0.000 1.129 96 I CA 0.863 61.968 61.300 -0.324 0.000 1.402 96 I CB -0.187 37.468 38.000 -0.575 0.000 1.069 96 I HN 0.095 nan 8.210 nan 0.000 0.424 97 S N 0.079 115.636 115.700 -0.238 0.000 2.357 97 S HA -0.192 4.278 4.470 -0.000 0.000 0.221 97 S C 1.976 176.623 174.600 0.079 0.000 1.031 97 S CA 1.202 59.433 58.200 0.052 0.000 0.982 97 S CB -0.085 63.331 63.200 0.361 0.000 0.853 97 S HN 0.405 nan 8.310 nan 0.000 0.458 98 Q N -0.271 119.563 119.800 0.057 0.000 2.029 98 Q HA -0.179 4.161 4.340 -0.000 0.000 0.209 98 Q C 1.907 177.932 176.000 0.042 0.000 0.999 98 Q CA 2.275 58.107 55.803 0.048 0.000 0.857 98 Q CB -0.459 28.308 28.738 0.049 0.000 0.926 98 Q HN 0.684 nan 8.270 nan 0.000 0.415 99 F N 0.407 120.308 119.950 -0.083 0.000 2.126 99 F HA -0.286 4.241 4.527 0.000 0.000 0.299 99 F C 2.082 177.838 175.800 -0.073 0.000 1.096 99 F CA 1.284 59.234 58.000 -0.085 0.000 1.255 99 F CB -0.320 38.610 39.000 -0.117 0.000 0.997 99 F HN 0.131 nan 8.300 nan 0.000 0.479 100 C N 0.670 119.934 119.300 -0.059 0.000 2.440 100 C HA -0.096 4.364 4.460 -0.000 0.000 0.278 100 C C 3.029 177.973 174.990 -0.077 0.000 1.295 100 C CA 1.585 60.549 59.018 -0.090 0.000 1.738 100 C CB -1.578 26.168 27.740 0.010 0.000 1.987 100 C HN 0.607 nan 8.230 nan 0.000 0.492 101 K N 0.991 121.371 120.400 -0.033 0.000 2.001 101 K HA -0.245 4.075 4.320 -0.000 0.000 0.214 101 K C 1.702 178.251 176.600 -0.085 0.000 1.050 101 K CA 2.301 58.567 56.287 -0.035 0.000 0.934 101 K CB -1.076 31.414 32.500 -0.016 0.000 0.718 101 K HN 0.547 nan 8.250 nan 0.000 0.443 102 E N 0.217 120.341 120.200 -0.128 0.000 2.086 102 E HA -0.193 4.157 4.350 -0.000 0.000 0.205 102 E C 2.119 178.584 176.600 -0.224 0.000 1.027 102 E CA 2.091 58.387 56.400 -0.173 0.000 0.830 102 E CB -0.049 29.525 29.700 -0.210 0.000 0.751 102 E HN 0.472 nan 8.360 nan 0.000 0.456 103 K N -1.447 118.742 120.400 -0.352 0.000 2.418 103 K HA 0.194 4.514 4.320 -0.000 0.000 0.195 103 K C 0.742 177.259 176.600 -0.140 0.000 1.035 103 K CA 0.760 56.864 56.287 -0.304 0.000 1.003 103 K CB 0.208 32.417 32.500 -0.485 0.000 0.793 103 K HN 0.283 nan 8.250 nan 0.000 0.494 104 G N 0.590 109.336 108.800 -0.090 0.000 2.225 104 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.264 104 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.264 104 G C -0.274 174.650 174.900 0.041 0.000 1.060 104 G CA 0.256 45.349 45.100 -0.012 0.000 0.833 104 G HN 0.080 nan 8.290 nan 0.000 0.498 105 V N 0.169 120.113 119.914 0.050 0.000 2.483 105 V HA 0.649 4.769 4.120 -0.000 0.000 0.295 105 V C 0.559 176.801 176.094 0.247 0.000 1.035 105 V CA -1.238 61.147 62.300 0.140 0.000 0.896 105 V CB 1.644 33.530 31.823 0.105 0.000 0.986 105 V HN 0.394 nan 8.190 nan 0.000 0.447 106 F N 5.291 125.354 119.950 0.189 0.000 2.571 106 F HA 0.302 4.829 4.527 -0.000 0.000 0.384 106 F C -0.475 175.538 175.800 0.356 0.000 1.058 106 F CA -0.019 58.134 58.000 0.255 0.000 1.200 106 F CB 0.070 39.231 39.000 0.269 0.000 1.077 106 F HN 0.556 nan 8.300 nan 0.000 0.558 107 Y N 8.495 128.518 120.300 -0.462 0.000 2.335 107 Y HA 0.429 4.979 4.550 -0.000 0.000 0.338 107 Y C -0.969 174.526 175.900 -0.675 0.000 0.977 107 Y CA -2.072 55.804 58.100 -0.373 0.000 1.114 107 Y CB 1.403 39.788 38.460 -0.124 0.000 1.182 107 Y HN 0.674 nan 8.280 nan 0.000 0.463 108 M N 10.987 130.182 119.600 -0.675 0.000 2.131 108 M HA 0.471 4.951 4.480 -0.000 0.000 0.345 108 M C -2.895 172.911 176.300 -0.823 0.000 1.060 108 M CA -1.952 52.949 55.300 -0.666 0.000 1.011 108 M CB 0.916 33.375 32.600 -0.235 0.000 1.328 108 M HN 0.334 nan 8.290 nan 0.000 0.396 109 P HA 0.354 nan 4.420 nan 0.000 0.276 109 P C -0.313 176.745 177.300 -0.402 0.000 1.252 109 P CA -0.123 62.411 63.100 -0.942 0.000 0.802 109 P CB 0.977 32.047 31.700 -1.050 0.000 1.035 110 G N -0.309 108.360 108.800 -0.218 0.000 2.389 110 G HA2 0.575 4.535 3.960 -0.000 0.000 0.317 110 G HA3 0.575 4.535 3.960 -0.000 0.000 0.317 110 G C -1.250 173.650 174.900 0.001 0.000 1.137 110 G CA -0.545 44.528 45.100 -0.044 0.000 0.870 110 G HN 0.389 nan 8.290 nan 0.000 0.496 111 V N 2.023 121.956 119.914 0.032 0.000 3.048 111 V HA 0.462 4.582 4.120 -0.000 0.000 0.303 111 V C 0.235 176.291 176.094 -0.064 0.000 1.214 111 V CA -0.567 61.744 62.300 0.018 0.000 0.984 111 V CB 2.198 34.063 31.823 0.070 0.000 1.054 111 V HN 0.910 nan 8.190 nan 0.000 0.430 112 M N 1.704 121.245 119.600 -0.098 0.000 2.198 112 M HA 0.228 4.708 4.480 -0.000 0.000 0.326 112 M C 0.262 176.426 176.300 -0.227 0.000 0.924 112 M CA 0.510 55.647 55.300 -0.271 0.000 1.118 112 M CB 1.165 33.647 32.600 -0.197 0.000 1.947 112 M HN 0.860 nan 8.290 nan 0.000 0.662 113 T N -3.065 111.517 114.554 0.048 0.000 2.906 113 T HA 0.507 4.857 4.350 -0.000 0.000 0.295 113 T C -2.597 172.279 174.700 0.293 0.000 1.061 113 T CA -1.683 60.550 62.100 0.223 0.000 1.000 113 T CB 1.708 70.647 68.868 0.119 0.000 1.103 113 T HN -0.205 nan 8.240 nan 0.000 0.486 114 P HA -0.069 nan 4.420 nan 0.000 0.217 114 P C 1.502 178.855 177.300 0.089 0.000 1.148 114 P CA 1.180 64.404 63.100 0.206 0.000 0.828 114 P CB -0.173 31.686 31.700 0.264 0.000 0.783 115 T N -0.454 114.161 114.554 0.101 0.000 2.737 115 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 115 T C 1.651 176.368 174.700 0.029 0.000 1.038 115 T CA 1.290 63.428 62.100 0.063 0.000 1.144 115 T CB -0.635 68.272 68.868 0.066 0.000 0.866 115 T HN 0.312 nan 8.240 nan 0.000 0.434 116 E N 0.735 120.958 120.200 0.039 0.000 2.085 116 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 116 E C 2.208 178.804 176.600 -0.006 0.000 0.994 116 E CA 0.803 57.216 56.400 0.022 0.000 0.801 116 E CB -0.294 29.426 29.700 0.034 0.000 0.743 116 E HN 0.370 nan 8.360 nan 0.000 0.453 117 L N 0.711 121.928 121.223 -0.011 0.000 2.012 117 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 117 L C 2.312 179.066 176.870 -0.192 0.000 1.073 117 L CA 1.119 55.905 54.840 -0.091 0.000 0.748 117 L CB -0.110 41.863 42.059 -0.144 0.000 0.891 117 L HN 0.011 nan 8.230 nan 0.000 0.431 118 V N 0.104 119.896 119.914 -0.205 0.000 2.358 118 V HA -0.281 3.838 4.120 -0.000 0.000 0.246 118 V C 2.543 178.604 176.094 -0.054 0.000 1.047 118 V CA 1.962 64.172 62.300 -0.150 0.000 1.035 118 V CB -0.556 31.236 31.823 -0.052 0.000 0.658 118 V HN 0.446 nan 8.190 nan 0.000 0.452 119 K N 0.230 120.613 120.400 -0.028 0.000 2.063 119 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 119 K C 2.273 178.877 176.600 0.006 0.000 1.048 119 K CA 1.594 57.880 56.287 -0.002 0.000 0.928 119 K CB -0.410 32.092 32.500 0.004 0.000 0.713 119 K HN 0.494 nan 8.250 nan 0.000 0.442 120 A N 1.096 123.908 122.820 -0.013 0.000 1.930 120 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 120 A C 2.094 179.717 177.584 0.064 0.000 1.175 120 A CA 1.322 53.369 52.037 0.017 0.000 0.627 120 A CB -0.376 18.594 19.000 -0.051 0.000 0.815 120 A HN 0.183 nan 8.150 nan 0.000 0.443 121 M N -0.913 118.681 119.600 -0.009 0.000 2.175 121 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 121 M C 2.057 178.356 176.300 -0.002 0.000 1.063 121 M CA 1.580 56.868 55.300 -0.019 0.000 1.119 121 M CB -0.367 32.201 32.600 -0.053 0.000 1.377 121 M HN 0.335 nan 8.290 nan 0.000 0.415 122 K N 0.499 120.904 120.400 0.009 0.000 2.209 122 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 122 K C 1.254 177.866 176.600 0.020 0.000 1.048 122 K CA 0.919 57.215 56.287 0.015 0.000 0.940 122 K CB -0.139 32.373 32.500 0.020 0.000 0.729 122 K HN 0.311 nan 8.250 nan 0.000 0.451 123 L N -0.173 121.082 121.223 0.053 0.000 2.688 123 L HA 0.174 4.514 4.340 -0.000 0.000 0.234 123 L C 0.853 177.653 176.870 -0.117 0.000 1.192 123 L CA 0.049 54.927 54.840 0.062 0.000 0.984 123 L CB 0.279 42.463 42.059 0.210 0.000 1.232 123 L HN 0.374 nan 8.230 nan 0.000 0.465 124 G N -0.926 107.789 108.800 -0.141 0.000 2.179 124 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 124 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 124 G C 0.182 174.882 174.900 -0.333 0.000 0.977 124 G CA -0.369 44.587 45.100 -0.241 0.000 0.641 124 G HN 0.459 nan 8.290 nan 0.000 0.533 125 H N 0.965 120.001 119.070 -0.057 0.000 2.594 125 H HA 0.434 4.990 4.556 -0.000 0.000 0.304 125 H C 1.383 176.650 175.328 -0.102 0.000 1.068 125 H CA 0.705 56.693 56.048 -0.100 0.000 1.308 125 H CB 1.274 30.934 29.762 -0.169 0.000 1.409 125 H HN 0.368 nan 8.280 nan 0.000 0.460 126 T N -0.077 114.476 114.554 -0.001 0.000 2.969 126 T HA 0.233 4.583 4.350 -0.000 0.000 0.250 126 T C 0.911 175.555 174.700 -0.094 0.000 1.021 126 T CA 0.005 62.072 62.100 -0.055 0.000 1.003 126 T CB 0.467 69.311 68.868 -0.039 0.000 1.040 126 T HN 0.277 nan 8.240 nan 0.000 0.492 127 I N 2.873 123.432 120.570 -0.019 0.000 2.291 127 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 127 I C -0.826 175.240 176.117 -0.086 0.000 1.050 127 I CA -0.777 60.499 61.300 -0.041 0.000 1.245 127 I CB 0.983 39.046 38.000 0.106 0.000 1.405 127 I HN 0.097 nan 8.210 nan 0.000 0.478 128 L N 5.559 126.710 121.223 -0.120 0.000 2.354 128 L HA 0.508 4.848 4.340 -0.000 0.000 0.269 128 L C -0.147 176.746 176.870 0.038 0.000 1.005 128 L CA -1.094 53.709 54.840 -0.063 0.000 0.819 128 L CB 1.873 43.952 42.059 0.034 0.000 1.311 128 L HN 0.403 nan 8.230 nan 0.000 0.423 129 K N 2.171 122.550 120.400 -0.036 0.000 2.383 129 K HA 0.315 4.635 4.320 -0.000 0.000 0.286 129 K C -0.916 175.726 176.600 0.069 0.000 1.051 129 K CA -0.263 56.018 56.287 -0.010 0.000 0.974 129 K CB 0.628 33.081 32.500 -0.078 0.000 0.968 129 K HN 0.400 nan 8.250 nan 0.000 0.475 130 L N 7.038 128.289 121.223 0.046 0.000 2.257 130 L HA 0.531 4.871 4.340 -0.000 0.000 0.290 130 L C -1.667 175.211 176.870 0.013 0.000 1.044 130 L CA -0.098 54.690 54.840 -0.088 0.000 0.810 130 L CB 0.173 42.060 42.059 -0.287 0.000 1.193 130 L HN 0.699 nan 8.230 nan 0.000 0.425 131 F N 7.649 127.485 119.950 -0.191 0.000 2.605 131 F HA 0.651 5.178 4.527 -0.000 0.000 0.320 131 F C -2.647 173.075 175.800 -0.131 0.000 1.159 131 F CA -1.658 56.263 58.000 -0.133 0.000 0.999 131 F CB 1.826 40.776 39.000 -0.084 0.000 1.258 131 F HN 0.426 nan 8.300 nan 0.000 0.464 132 P HA 0.258 nan 4.420 nan 0.000 0.287 132 P C 0.383 177.547 177.300 -0.226 0.000 1.281 132 P CA -0.149 62.550 63.100 -0.668 0.000 0.781 132 P CB 1.642 32.913 31.700 -0.715 0.000 0.903 133 G N 3.382 112.161 108.800 -0.034 0.000 2.535 133 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 133 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 133 G C 1.097 176.130 174.900 0.222 0.000 1.122 133 G CA 0.377 45.569 45.100 0.153 0.000 0.769 133 G HN 0.440 nan 8.290 nan 0.000 0.549 134 E N -0.248 120.000 120.200 0.080 0.000 2.106 134 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 134 E C 2.594 179.197 176.600 0.004 0.000 0.984 134 E CA 0.720 57.156 56.400 0.060 0.000 0.806 134 E CB -0.024 29.684 29.700 0.013 0.000 0.750 134 E HN 0.335 nan 8.360 nan 0.000 0.458 135 V N 0.128 120.007 119.914 -0.058 0.000 2.341 135 V HA -0.037 4.083 4.120 -0.000 0.000 0.240 135 V C 1.012 177.058 176.094 -0.080 0.000 1.035 135 V CA 0.878 63.130 62.300 -0.079 0.000 1.033 135 V CB 0.136 31.882 31.823 -0.128 0.000 0.678 135 V HN 0.187 nan 8.190 nan 0.000 0.464 136 V N 0.090 119.917 119.914 -0.145 0.000 2.258 136 V HA 0.814 4.934 4.120 -0.000 0.000 0.258 136 V C 0.475 176.538 176.094 -0.052 0.000 1.121 136 V CA -0.122 62.050 62.300 -0.213 0.000 0.942 136 V CB -0.249 31.123 31.823 -0.751 0.000 1.170 136 V HN 0.178 nan 8.190 nan 0.000 0.487 137 G N 4.369 113.150 108.800 -0.032 0.000 2.574 137 G HA2 0.505 4.465 3.960 -0.000 0.000 0.248 137 G HA3 0.505 4.465 3.960 -0.000 0.000 0.248 137 G C -1.442 173.166 174.900 -0.485 0.000 1.422 137 G CA -1.143 43.815 45.100 -0.237 0.000 1.051 137 G HN 0.476 nan 8.290 nan 0.000 0.560 138 P HA -0.164 nan 4.420 nan 0.000 0.217 138 P C 1.706 178.869 177.300 -0.229 0.000 1.151 138 P CA 1.477 64.180 63.100 -0.663 0.000 0.849 138 P CB 0.111 31.404 31.700 -0.678 0.000 0.787 139 Q N -2.016 117.682 119.800 -0.170 0.000 2.135 139 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 139 Q C 1.958 177.957 176.000 -0.002 0.000 0.981 139 Q CA 1.398 57.160 55.803 -0.067 0.000 0.856 139 Q CB -1.245 27.464 28.738 -0.049 0.000 0.902 139 Q HN 0.283 nan 8.270 nan 0.000 0.425 140 F N -0.318 119.567 119.950 -0.108 0.000 2.163 140 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 140 F C 1.851 177.632 175.800 -0.032 0.000 1.094 140 F CA 0.767 58.722 58.000 -0.075 0.000 1.290 140 F CB -0.103 38.822 39.000 -0.125 0.000 1.017 140 F HN -0.145 nan 8.300 nan 0.000 0.483 141 V N 0.004 120.038 119.914 0.202 0.000 2.332 141 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 141 V C 2.520 178.721 176.094 0.177 0.000 1.055 141 V CA 2.198 64.654 62.300 0.260 0.000 1.038 141 V CB -0.927 31.067 31.823 0.284 0.000 0.651 141 V HN 0.233 nan 8.190 nan 0.000 0.450 142 K N -0.516 119.923 120.400 0.066 0.000 2.057 142 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 142 K C 2.272 178.869 176.600 -0.005 0.000 1.050 142 K CA 1.292 57.597 56.287 0.030 0.000 0.935 142 K CB -0.791 31.704 32.500 -0.008 0.000 0.715 142 K HN 0.665 nan 8.250 nan 0.000 0.439 143 A N -0.082 122.698 122.820 -0.067 0.000 2.066 143 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 143 A C 2.069 179.585 177.584 -0.112 0.000 1.157 143 A CA 1.438 53.405 52.037 -0.115 0.000 0.670 143 A CB -0.341 18.554 19.000 -0.175 0.000 0.804 143 A HN 0.358 nan 8.150 nan 0.000 0.453 144 M N -0.575 118.985 119.600 -0.066 0.000 2.492 144 M HA 0.036 4.516 4.480 -0.000 0.000 0.262 144 M C 1.852 178.240 176.300 0.146 0.000 1.090 144 M CA 1.019 56.391 55.300 0.119 0.000 1.110 144 M CB -0.921 31.887 32.600 0.347 0.000 1.407 144 M HN 0.481 nan 8.290 nan 0.000 0.470 145 K N 0.291 120.745 120.400 0.089 0.000 2.097 145 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 145 K C 1.936 178.537 176.600 0.002 0.000 1.050 145 K CA 1.359 57.686 56.287 0.068 0.000 0.938 145 K CB -0.175 32.362 32.500 0.062 0.000 0.718 145 K HN 0.341 nan 8.250 nan 0.000 0.442 146 G N 2.111 110.886 108.800 -0.042 0.000 2.587 146 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 146 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 146 G C -0.748 174.052 174.900 -0.168 0.000 1.240 146 G CA 0.891 45.938 45.100 -0.089 0.000 0.794 146 G HN 0.393 nan 8.290 nan 0.000 0.580 147 P HA 0.060 nan 4.420 nan 0.000 0.220 147 P C -0.136 176.739 177.300 -0.707 0.000 1.152 147 P CA 0.759 63.492 63.100 -0.612 0.000 0.812 147 P CB 0.067 31.185 31.700 -0.969 0.000 0.792 148 F N 0.532 120.473 119.950 -0.015 0.000 2.531 148 F HA 0.360 4.887 4.527 -0.000 0.000 0.333 148 F C -1.636 174.145 175.800 -0.033 0.000 1.292 148 F CA -2.543 55.445 58.000 -0.019 0.000 1.184 148 F CB 0.892 39.885 39.000 -0.011 0.000 1.426 148 F HN -0.113 nan 8.300 nan 0.000 0.559 149 P HA -0.090 nan 4.420 nan 0.000 0.221 149 P C 0.828 178.147 177.300 0.032 0.000 1.150 149 P CA 1.219 64.345 63.100 0.045 0.000 0.800 149 P CB 0.441 32.150 31.700 0.016 0.000 0.787 150 N N -0.291 118.431 118.700 0.037 0.000 2.494 150 N HA 0.007 4.747 4.740 -0.000 0.000 0.182 150 N C 0.411 175.897 175.510 -0.041 0.000 1.076 150 N CA 0.323 53.376 53.050 0.005 0.000 0.908 150 N CB -0.055 38.440 38.487 0.013 0.000 0.967 150 N HN 0.081 nan 8.380 nan 0.000 0.449 151 V N 2.069 121.940 119.914 -0.072 0.000 2.555 151 V HA 0.102 4.222 4.120 -0.000 0.000 0.286 151 V C 0.268 176.161 176.094 -0.335 0.000 1.044 151 V CA -0.071 62.087 62.300 -0.237 0.000 1.026 151 V CB 0.790 32.417 31.823 -0.327 0.000 0.981 151 V HN 0.037 nan 8.190 nan 0.000 0.480 152 K N 5.068 125.245 120.400 -0.371 0.000 2.413 152 K HA 0.559 4.879 4.320 -0.000 0.000 0.257 152 K C -1.337 175.063 176.600 -0.334 0.000 0.946 152 K CA -0.401 55.728 56.287 -0.264 0.000 0.823 152 K CB 1.697 34.130 32.500 -0.111 0.000 1.109 152 K HN 0.361 nan 8.250 nan 0.000 0.427 153 F N 1.129 121.083 119.950 0.007 0.000 2.397 153 F HA 0.326 4.853 4.527 -0.000 0.000 0.331 153 F C 0.378 176.117 175.800 -0.102 0.000 1.090 153 F CA -0.947 57.041 58.000 -0.019 0.000 1.065 153 F CB 1.458 40.499 39.000 0.068 0.000 1.184 153 F HN 0.069 nan 8.300 nan 0.000 0.499 154 V N 4.448 124.404 119.914 0.070 0.000 2.289 154 V HA 0.285 4.405 4.120 -0.000 0.000 0.272 154 V C -2.308 173.717 176.094 -0.114 0.000 1.026 154 V CA -1.867 60.370 62.300 -0.104 0.000 0.807 154 V CB 0.863 32.538 31.823 -0.247 0.000 1.044 154 V HN 0.491 nan 8.190 nan 0.000 0.443 155 P HA 0.218 nan 4.420 nan 0.000 0.271 155 P C -0.158 176.959 177.300 -0.304 0.000 1.216 155 P CA 0.274 63.164 63.100 -0.349 0.000 0.776 155 P CB 0.923 32.068 31.700 -0.925 0.000 0.881 156 T N 1.418 115.899 114.554 -0.123 0.000 2.856 156 T HA 0.659 5.009 4.350 -0.000 0.000 0.283 156 T C -0.093 174.658 174.700 0.084 0.000 1.008 156 T CA 0.216 62.287 62.100 -0.049 0.000 0.997 156 T CB 1.226 70.072 68.868 -0.037 0.000 0.992 156 T HN 0.803 nan 8.240 nan 0.000 0.454 157 G N 0.662 109.486 108.800 0.040 0.000 2.879 157 G HA2 0.350 4.310 3.960 -0.000 0.000 0.686 157 G HA3 0.350 4.310 3.960 -0.000 0.000 0.686 157 G C 0.695 175.628 174.900 0.056 0.000 1.115 157 G CA -0.110 45.040 45.100 0.082 0.000 0.770 157 G HN 1.761 nan 8.290 nan 0.000 0.601 158 G N -1.279 107.589 108.800 0.114 0.000 2.153 158 G HA2 0.095 4.055 3.960 -0.000 0.000 0.252 158 G HA3 0.095 4.055 3.960 -0.000 0.000 0.252 158 G C 0.389 175.499 174.900 0.351 0.000 0.994 158 G CA 0.815 46.053 45.100 0.230 0.000 0.698 158 G HN 1.948 nan 8.290 nan 0.000 0.521 159 V N 1.226 121.226 119.914 0.143 0.000 2.384 159 V HA 0.684 4.804 4.120 -0.000 0.000 0.287 159 V C 0.184 176.446 176.094 0.279 0.000 1.020 159 V CA -0.165 62.206 62.300 0.118 0.000 0.850 159 V CB 1.437 33.113 31.823 -0.244 0.000 0.987 159 V HN 0.762 nan 8.190 nan 0.000 0.436 160 N N 3.544 122.469 118.700 0.375 0.000 3.157 160 N HA 0.518 5.258 4.740 -0.000 0.000 0.291 160 N C 0.377 175.992 175.510 0.175 0.000 1.515 160 N CA -1.007 52.271 53.050 0.380 0.000 0.807 160 N CB 1.174 39.797 38.487 0.226 0.000 1.672 160 N HN 0.205 nan 8.380 nan 0.000 0.592 161 L N -0.799 120.319 121.223 -0.174 0.000 2.127 161 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 161 L C 0.730 177.547 176.870 -0.089 0.000 1.089 161 L CA 1.380 55.996 54.840 -0.374 0.000 0.757 161 L CB -0.339 41.478 42.059 -0.402 0.000 0.899 161 L HN 0.626 nan 8.230 nan 0.000 0.434 162 D N -0.550 119.849 120.400 -0.001 0.000 2.348 162 D HA -0.054 4.586 4.640 -0.000 0.000 0.211 162 D C 1.167 177.517 176.300 0.083 0.000 0.998 162 D CA 0.619 54.638 54.000 0.031 0.000 0.873 162 D CB 0.037 40.853 40.800 0.026 0.000 0.925 162 D HN 0.514 nan 8.370 nan 0.000 0.524 163 N N -0.569 118.225 118.700 0.157 0.000 2.171 163 N HA -0.066 4.674 4.740 -0.000 0.000 0.212 163 N C 1.346 177.089 175.510 0.388 0.000 1.184 163 N CA -0.110 53.067 53.050 0.211 0.000 0.888 163 N CB -0.181 38.424 38.487 0.197 0.000 1.038 163 N HN -0.107 nan 8.380 nan 0.000 0.517 164 V N 0.319 120.475 119.914 0.404 0.000 2.469 164 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 164 V C 1.867 178.286 176.094 0.543 0.000 1.064 164 V CA 1.789 64.402 62.300 0.521 0.000 1.066 164 V CB -0.703 31.406 31.823 0.476 0.000 0.667 164 V HN 0.560 nan 8.190 nan 0.000 0.461 165 c N -0.424 118.393 118.600 0.362 0.000 2.466 165 c HA -0.096 4.474 4.570 -0.000 0.000 0.278 165 c C 2.564 176.815 174.090 0.269 0.000 1.288 165 c CA 1.243 57.754 56.329 0.303 0.000 1.722 165 c CB -0.958 41.652 42.510 0.166 0.000 2.017 165 c HN 0.725 nan 8.230 nan 0.000 0.488 166 E N -0.767 119.542 120.200 0.182 0.000 2.097 166 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 166 E C 1.867 178.502 176.600 0.060 0.000 1.000 166 E CA 1.695 58.132 56.400 0.060 0.000 0.804 166 E CB -0.118 29.546 29.700 -0.059 0.000 0.740 166 E HN 0.788 nan 8.360 nan 0.000 0.454 167 W N -0.655 120.688 121.300 0.072 0.000 2.381 167 W HA -0.110 4.550 4.660 -0.000 0.000 0.301 167 W C 2.033 178.503 176.519 -0.081 0.000 1.205 167 W CA 0.511 57.840 57.345 -0.026 0.000 1.285 167 W CB -0.437 28.962 29.460 -0.102 0.000 1.133 167 W HN 0.105 nan 8.180 nan 0.000 0.521 168 F N 0.326 120.469 119.950 0.322 0.000 2.146 168 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 168 F C 2.541 178.431 175.800 0.150 0.000 1.096 168 F CA 1.833 59.958 58.000 0.209 0.000 1.275 168 F CB -1.327 37.770 39.000 0.163 0.000 1.008 168 F HN -0.379 nan 8.300 nan 0.000 0.480 169 K N 0.377 120.950 120.400 0.288 0.000 2.152 169 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 169 K C 2.061 178.734 176.600 0.122 0.000 1.048 169 K CA 0.976 57.365 56.287 0.170 0.000 0.933 169 K CB -0.902 31.668 32.500 0.118 0.000 0.721 169 K HN 0.308 nan 8.250 nan 0.000 0.447 170 A N -1.147 121.738 122.820 0.109 0.000 2.206 170 A HA 0.363 4.683 4.320 -0.000 0.000 0.211 170 A C 1.675 179.334 177.584 0.124 0.000 1.158 170 A CA 1.120 53.205 52.037 0.080 0.000 0.761 170 A CB -0.511 18.504 19.000 0.024 0.000 0.801 170 A HN 1.183 nan 8.150 nan 0.000 0.473 171 G N -1.894 106.996 108.800 0.149 0.000 2.154 171 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.186 171 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.186 171 G C 0.126 175.115 174.900 0.148 0.000 1.000 171 G CA -0.099 45.091 45.100 0.149 0.000 0.664 171 G HN 0.634 nan 8.290 nan 0.000 0.513 172 V N 1.266 121.250 119.914 0.116 0.000 2.694 172 V HA 0.177 4.297 4.120 -0.000 0.000 0.306 172 V C 1.946 178.039 176.094 -0.002 0.000 1.054 172 V CA 0.773 63.082 62.300 0.016 0.000 1.161 172 V CB 1.329 33.063 31.823 -0.149 0.000 0.916 172 V HN 0.485 nan 8.190 nan 0.000 0.490 173 L N 5.513 126.752 121.223 0.027 0.000 2.072 173 L HA 0.321 4.661 4.340 -0.000 0.000 0.205 173 L C 0.790 177.780 176.870 0.200 0.000 1.079 173 L CA 2.168 57.067 54.840 0.099 0.000 0.752 173 L CB -0.223 41.845 42.059 0.015 0.000 0.906 173 L HN 0.844 nan 8.230 nan 0.000 0.436 174 A N -1.942 120.900 122.820 0.036 0.000 2.564 174 A HA 0.642 4.962 4.320 -0.000 0.000 0.291 174 A C -1.405 176.119 177.584 -0.099 0.000 1.102 174 A CA -0.030 52.106 52.037 0.164 0.000 0.660 174 A CB 0.830 19.989 19.000 0.266 0.000 1.283 174 A HN 0.448 nan 8.150 nan 0.000 0.430 175 V N -1.886 118.028 119.914 0.001 0.000 2.789 175 V HA 0.926 5.046 4.120 -0.000 0.000 0.311 175 V C 0.161 176.195 176.094 -0.100 0.000 1.073 175 V CA -0.087 62.111 62.300 -0.170 0.000 0.921 175 V CB 1.391 33.093 31.823 -0.202 0.000 1.009 175 V HN 1.848 nan 8.190 nan 0.000 0.426 176 G N 2.101 110.802 108.800 -0.165 0.000 2.335 176 G HA2 0.618 4.578 3.960 -0.000 0.000 0.316 176 G HA3 0.618 4.578 3.960 -0.000 0.000 0.316 176 G C -0.939 173.861 174.900 -0.166 0.000 1.129 176 G CA -0.627 44.404 45.100 -0.116 0.000 0.899 176 G HN 1.070 nan 8.290 nan 0.000 0.448 177 V N 2.481 122.291 119.914 -0.175 0.000 2.531 177 V HA 0.669 4.789 4.120 -0.000 0.000 0.301 177 V C 0.907 176.922 176.094 -0.132 0.000 1.034 177 V CA 0.011 62.181 62.300 -0.217 0.000 0.865 177 V CB 1.203 32.728 31.823 -0.498 0.000 0.995 177 V HN 0.865 nan 8.190 nan 0.000 0.424 178 G N 2.683 111.441 108.800 -0.069 0.000 2.964 178 G HA2 0.084 4.044 3.960 -0.000 0.000 0.191 178 G HA3 0.084 4.044 3.960 -0.000 0.000 0.191 178 G C 1.386 176.277 174.900 -0.015 0.000 1.978 178 G CA 0.801 45.884 45.100 -0.028 0.000 0.861 178 G HN 0.756 nan 8.290 nan 0.000 0.584 179 S N 0.756 116.466 115.700 0.017 0.000 2.453 179 S HA 0.151 4.621 4.470 -0.000 0.000 0.231 179 S C 2.377 177.012 174.600 0.057 0.000 1.005 179 S CA 1.225 59.446 58.200 0.035 0.000 0.949 179 S CB -0.220 63.005 63.200 0.042 0.000 0.774 179 S HN 0.682 nan 8.310 nan 0.000 0.510 180 A N 1.023 123.889 122.820 0.076 0.000 2.121 180 A HA 0.187 4.507 4.320 -0.000 0.000 0.218 180 A C 2.053 179.748 177.584 0.185 0.000 1.154 180 A CA 1.035 53.168 52.037 0.159 0.000 0.679 180 A CB -0.449 18.699 19.000 0.246 0.000 0.795 180 A HN 0.466 nan 8.150 nan 0.000 0.458 181 L N -0.593 120.651 121.223 0.036 0.000 2.269 181 L HA 0.104 4.444 4.340 -0.000 0.000 0.200 181 L C 2.086 178.978 176.870 0.038 0.000 1.069 181 L CA 2.055 56.897 54.840 0.003 0.000 0.804 181 L CB 0.243 42.202 42.059 -0.167 0.000 0.987 181 L HN 0.323 nan 8.230 nan 0.000 0.468 182 V N -4.425 115.501 119.914 0.021 0.000 3.645 182 V HA 0.433 4.553 4.120 -0.000 0.000 0.275 182 V C 0.963 177.074 176.094 0.030 0.000 1.356 182 V CA 0.246 62.560 62.300 0.023 0.000 1.051 182 V CB -1.253 30.575 31.823 0.009 0.000 0.828 182 V HN 0.183 nan 8.190 nan 0.000 0.441 183 K N 1.159 121.581 120.400 0.036 0.000 2.350 183 K HA 0.658 4.978 4.320 -0.000 0.000 0.279 183 K C 0.629 177.252 176.600 0.039 0.000 1.027 183 K CA 0.564 56.873 56.287 0.036 0.000 0.969 183 K CB -0.197 32.326 32.500 0.039 0.000 0.954 183 K HN 2.099 nan 8.250 nan 0.000 0.474 184 G N 0.291 109.111 108.800 0.033 0.000 2.371 184 G HA2 0.119 4.079 3.960 -0.000 0.000 0.663 184 G HA3 0.119 4.079 3.960 -0.000 0.000 0.663 184 G C -0.012 174.906 174.900 0.030 0.000 1.311 184 G CA -0.355 44.765 45.100 0.033 0.000 0.985 184 G HN 1.010 nan 8.290 nan 0.000 0.566 185 T N 2.643 117.215 114.554 0.029 0.000 2.940 185 T HA 0.355 4.705 4.350 -0.000 0.000 0.309 185 T C -0.955 173.764 174.700 0.032 0.000 1.056 185 T CA 0.391 62.507 62.100 0.027 0.000 1.137 185 T CB 1.179 70.062 68.868 0.025 0.000 0.976 185 T HN 0.346 nan 8.240 nan 0.000 0.547 186 P HA -0.160 nan 4.420 nan 0.000 0.216 186 P C 1.197 178.521 177.300 0.041 0.000 1.154 186 P CA 1.078 64.201 63.100 0.039 0.000 0.865 186 P CB 0.132 31.855 31.700 0.038 0.000 0.789 187 D N -0.518 119.903 120.400 0.035 0.000 2.104 187 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 187 D C 1.890 178.212 176.300 0.037 0.000 0.994 187 D CA 1.202 55.223 54.000 0.034 0.000 0.830 187 D CB -0.476 40.341 40.800 0.028 0.000 0.959 187 D HN 0.365 nan 8.370 nan 0.000 0.452 188 E N 0.355 120.578 120.200 0.038 0.000 2.028 188 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 188 E C 2.404 179.037 176.600 0.055 0.000 0.988 188 E CA 0.522 56.948 56.400 0.043 0.000 0.799 188 E CB -0.008 29.717 29.700 0.041 0.000 0.755 188 E HN 0.021 nan 8.360 nan 0.000 0.447 189 V N 1.525 121.472 119.914 0.054 0.000 2.317 189 V HA -0.331 3.788 4.120 -0.000 0.000 0.251 189 V C 2.454 178.587 176.094 0.066 0.000 1.065 189 V CA 2.088 64.425 62.300 0.061 0.000 1.049 189 V CB -0.556 31.297 31.823 0.051 0.000 0.651 189 V HN 0.240 nan 8.190 nan 0.000 0.450 190 R N -0.492 120.042 120.500 0.057 0.000 2.081 190 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 190 R C 2.337 178.669 176.300 0.054 0.000 1.131 190 R CA 1.493 57.624 56.100 0.052 0.000 0.960 190 R CB -0.078 30.248 30.300 0.044 0.000 0.856 190 R HN 0.530 nan 8.270 nan 0.000 0.436 191 E N 0.526 120.758 120.200 0.054 0.000 2.112 191 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 191 E C 1.825 178.472 176.600 0.079 0.000 0.979 191 E CA 0.920 57.352 56.400 0.054 0.000 0.814 191 E CB -0.011 29.714 29.700 0.042 0.000 0.762 191 E HN 0.350 nan 8.360 nan 0.000 0.460 192 K N 0.862 121.324 120.400 0.102 0.000 2.152 192 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 192 K C 2.122 178.867 176.600 0.243 0.000 1.048 192 K CA 1.150 57.542 56.287 0.175 0.000 0.933 192 K CB -0.107 32.505 32.500 0.188 0.000 0.721 192 K HN 0.031 nan 8.250 nan 0.000 0.447 193 A N 1.494 124.409 122.820 0.157 0.000 1.898 193 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 193 A C 2.215 179.886 177.584 0.145 0.000 1.181 193 A CA 1.578 53.701 52.037 0.143 0.000 0.620 193 A CB -0.345 18.702 19.000 0.078 0.000 0.819 193 A HN 0.092 nan 8.150 nan 0.000 0.442 194 K N -0.595 119.864 120.400 0.098 0.000 2.057 194 K HA 0.086 4.406 4.320 -0.000 0.000 0.206 194 K C 2.396 179.038 176.600 0.070 0.000 1.050 194 K CA 1.319 57.645 56.287 0.065 0.000 0.935 194 K CB -0.866 31.657 32.500 0.038 0.000 0.715 194 K HN 0.682 nan 8.250 nan 0.000 0.439 195 A N -0.360 122.505 122.820 0.075 0.000 1.858 195 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 195 A C 2.087 179.678 177.584 0.012 0.000 1.190 195 A CA 1.878 53.929 52.037 0.023 0.000 0.617 195 A CB -0.835 18.161 19.000 -0.006 0.000 0.827 195 A HN 0.489 nan 8.150 nan 0.000 0.443 196 F N 0.095 120.066 119.950 0.035 0.000 2.069 196 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 196 F C 2.546 178.368 175.800 0.037 0.000 1.113 196 F CA 1.946 59.975 58.000 0.047 0.000 1.214 196 F CB -0.517 38.518 39.000 0.058 0.000 0.978 196 F HN 0.036 nan 8.300 nan 0.000 0.474 197 V N -0.070 119.982 119.914 0.232 0.000 2.287 197 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 197 V C 2.286 178.414 176.094 0.057 0.000 1.053 197 V CA 2.238 64.610 62.300 0.120 0.000 1.027 197 V CB -0.734 31.134 31.823 0.075 0.000 0.646 197 V HN 0.329 nan 8.190 nan 0.000 0.447 198 E N 0.312 120.536 120.200 0.040 0.000 2.110 198 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 198 E C 2.211 178.806 176.600 -0.008 0.000 0.988 198 E CA 1.390 57.793 56.400 0.006 0.000 0.804 198 E CB -0.203 29.496 29.700 -0.001 0.000 0.745 198 E HN 0.314 nan 8.360 nan 0.000 0.458 199 K N 0.315 120.706 120.400 -0.015 0.000 2.026 199 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 199 K C 2.241 178.841 176.600 -0.000 0.000 1.048 199 K CA 1.436 57.707 56.287 -0.028 0.000 0.929 199 K CB -0.443 32.005 32.500 -0.086 0.000 0.713 199 K HN 0.317 nan 8.250 nan 0.000 0.439 200 I N 0.489 121.075 120.570 0.026 0.000 2.226 200 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 200 I C 2.762 178.811 176.117 -0.113 0.000 1.100 200 I CA 1.021 62.293 61.300 -0.046 0.000 1.374 200 I CB -0.270 37.710 38.000 -0.034 0.000 1.057 200 I HN 0.191 nan 8.210 nan 0.000 0.413 201 R N 1.258 121.718 120.500 -0.067 0.000 2.083 201 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 201 R C 2.282 178.547 176.300 -0.059 0.000 1.137 201 R CA 1.898 57.956 56.100 -0.070 0.000 0.951 201 R CB -0.631 29.642 30.300 -0.045 0.000 0.851 201 R HN 0.425 nan 8.270 nan 0.000 0.434 202 G N 0.580 109.356 108.800 -0.039 0.000 2.470 202 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 202 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 202 G C 0.808 175.695 174.900 -0.023 0.000 1.121 202 G CA 0.468 45.553 45.100 -0.026 0.000 0.766 202 G HN 0.366 nan 8.290 nan 0.000 0.553 203 c N 0.000 118.581 118.600 -0.031 0.000 2.653 203 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 203 c CA 0.000 56.314 56.329 -0.024 0.000 1.963 203 c CB 0.000 42.497 42.510 -0.022 0.000 2.134 203 c HN 0.000 nan 8.230 nan 0.000 0.568