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 1ltk_1_B DATA FIRST_RESID 1 DATA SEQUENCE HLGNKLSISD LKDIKNKKVL VRVDFNVPIE NGIIKDTNRI TATLPTINHL DATA SEQUENCE KKEGASKIIL ISHCGRPDGL RNEKYTLKPV AETLKGLLGE EVLFLNDCVG DATA SEQUENCE KEVEDKINAA KENSVILLEN LRFHIEEEGK GVDANGNKVK ANKEDVEKFQ DATA SEQUENCE NDLTKLADVF INDAFGTAHR AHSSXVGVKL NVKASGFLXK KELEYFSKAL DATA SEQUENCE ENPQRPLLAI LGGAKVSDKI QLIKNLLDKV DRXIIGGGXA YTFKKVLNNX DATA SEQUENCE KIGTSLFDEA GSKIVGEIXE KAKAKNVQIF LPVDFKIADN FDNNANTKFV DATA SEQUENCE TDEEGIPDNW XGLDAGPKSI ENYKDVILTS KTVIWNGPQG VFEXPNFAKG DATA SEQUENCE SIECLNLVVE VTKKGAITIV GGGDTASLVE QQNKKNEISH VSTGGGASLE DATA SEQUENCE LLEGKELPGV LALSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.340 175.328 0.020 0.000 0.993 1 H CA 0.000 56.056 56.048 0.013 0.000 1.023 1 H CB 0.000 29.769 29.762 0.012 0.000 1.292 2 L N 0.575 121.825 121.223 0.044 0.000 2.428 2 L HA 0.572 4.911 4.340 -0.001 0.000 0.190 2 L C 1.076 177.952 176.870 0.010 0.000 1.255 2 L CA 1.269 56.099 54.840 -0.016 0.000 0.848 2 L CB -0.610 41.465 42.059 0.026 0.000 1.088 2 L HN 0.298 nan 8.230 nan 0.000 0.500 3 G N 0.419 109.236 108.800 0.028 0.000 2.389 3 G HA2 0.295 4.254 3.960 -0.001 0.000 0.287 3 G HA3 0.295 4.254 3.960 -0.001 0.000 0.287 3 G C -0.050 174.856 174.900 0.010 0.000 1.126 3 G CA 0.708 45.815 45.100 0.013 0.000 1.073 3 G HN 0.625 nan 8.290 nan 0.000 0.429 4 N N 0.345 119.049 118.700 0.006 0.000 2.032 4 N HA -0.096 4.643 4.740 -0.001 0.000 0.240 4 N C 0.054 175.568 175.510 0.006 0.000 1.470 4 N CA -0.213 52.843 53.050 0.009 0.000 1.093 4 N CB -0.040 38.462 38.487 0.025 0.000 1.157 4 N HN 0.288 nan 8.380 nan 0.000 0.691 5 K N 1.196 121.597 120.400 0.001 0.000 2.168 5 K HA 0.233 4.553 4.320 -0.001 0.000 0.258 5 K C 0.433 177.025 176.600 -0.013 0.000 1.010 5 K CA -0.537 55.749 56.287 -0.001 0.000 0.929 5 K CB 0.724 33.225 32.500 0.002 0.000 0.998 5 K HN 0.253 nan 8.250 nan 0.000 0.479 6 L N 0.686 121.901 121.223 -0.014 0.000 2.489 6 L HA -0.079 4.261 4.340 -0.001 0.000 0.285 6 L C 0.317 177.151 176.870 -0.059 0.000 1.259 6 L CA 0.731 55.554 54.840 -0.028 0.000 0.828 6 L CB 0.579 42.627 42.059 -0.019 0.000 1.094 6 L HN 0.660 nan 8.230 nan 0.000 0.524 7 S N 1.949 117.597 115.700 -0.087 0.000 2.566 7 S HA 0.180 4.650 4.470 -0.001 0.000 0.273 7 S C 0.631 175.100 174.600 -0.218 0.000 1.157 7 S CA -0.706 57.400 58.200 -0.156 0.000 0.938 7 S CB 1.185 64.298 63.200 -0.146 0.000 1.087 7 S HN 0.698 nan 8.310 nan 0.000 0.474 8 I N 4.272 124.646 120.570 -0.328 0.000 2.231 8 I HA -0.211 3.959 4.170 -0.001 0.000 0.251 8 I C 1.549 177.445 176.117 -0.368 0.000 1.076 8 I CA 2.332 63.410 61.300 -0.370 0.000 1.347 8 I CB -0.131 37.522 38.000 -0.578 0.000 1.038 8 I HN 0.764 nan 8.210 nan 0.000 0.429 9 S N -0.911 114.520 115.700 -0.449 0.000 3.033 9 S HA 0.042 4.512 4.470 -0.001 0.000 0.258 9 S C 0.444 174.994 174.600 -0.085 0.000 1.207 9 S CA 0.406 58.457 58.200 -0.249 0.000 1.248 9 S CB 0.096 63.256 63.200 -0.067 0.000 0.932 9 S HN 0.740 nan 8.310 nan 0.000 0.472 10 D N -0.757 119.606 120.400 -0.063 0.000 2.184 10 D HA 0.062 4.701 4.640 -0.001 0.000 0.508 10 D C -0.612 175.689 176.300 0.001 0.000 0.947 10 D CA -0.230 53.759 54.000 -0.017 0.000 1.032 10 D CB -0.329 40.451 40.800 -0.033 0.000 1.460 10 D HN 0.313 nan 8.370 nan 0.000 0.467 11 L N 2.431 123.651 121.223 -0.003 0.000 2.742 11 L HA 0.170 4.510 4.340 -0.001 0.000 0.275 11 L C 0.524 177.417 176.870 0.038 0.000 1.141 11 L CA 0.744 55.592 54.840 0.013 0.000 0.987 11 L CB -0.240 41.827 42.059 0.012 0.000 1.319 11 L HN 0.011 nan 8.230 nan 0.000 0.478 12 K N 3.459 123.876 120.400 0.028 0.000 2.294 12 K HA 0.092 4.412 4.320 -0.001 0.000 0.288 12 K C -0.435 176.180 176.600 0.026 0.000 1.072 12 K CA -0.065 56.241 56.287 0.031 0.000 0.960 12 K CB -0.128 32.386 32.500 0.023 0.000 1.043 12 K HN 0.530 nan 8.250 nan 0.000 0.455 13 D N 2.930 123.348 120.400 0.030 0.000 4.693 13 D HA -0.166 4.474 4.640 -0.001 0.000 0.242 13 D C -0.344 175.966 176.300 0.017 0.000 1.084 13 D CA 0.732 54.743 54.000 0.019 0.000 1.227 13 D CB -0.314 40.494 40.800 0.013 0.000 0.779 13 D HN 0.565 nan 8.370 nan 0.000 0.380 14 I N 0.081 120.661 120.570 0.016 0.000 3.936 14 I HA 0.293 4.462 4.170 -0.001 0.000 0.330 14 I C 0.728 176.849 176.117 0.008 0.000 1.509 14 I CA -0.639 60.670 61.300 0.015 0.000 1.126 14 I CB 0.334 38.348 38.000 0.023 0.000 1.115 14 I HN 0.157 nan 8.210 nan 0.000 0.424 15 K N 2.401 122.803 120.400 0.003 0.000 2.484 15 K HA 0.051 4.370 4.320 -0.001 0.000 0.280 15 K C 0.283 176.884 176.600 0.002 0.000 1.013 15 K CA 0.778 57.065 56.287 -0.001 0.000 1.029 15 K CB -0.126 32.372 32.500 -0.003 0.000 0.902 15 K HN 0.597 nan 8.250 nan 0.000 0.481 16 N N 1.561 120.261 118.700 0.002 0.000 2.800 16 N HA -0.205 4.535 4.740 -0.001 0.000 0.250 16 N C -1.252 174.261 175.510 0.006 0.000 1.078 16 N CA 0.722 53.775 53.050 0.003 0.000 0.804 16 N CB -0.545 37.944 38.487 0.003 0.000 1.135 16 N HN 0.544 nan 8.380 nan 0.000 0.565 17 K N 1.126 121.530 120.400 0.008 0.000 2.203 17 K HA 0.368 4.688 4.320 -0.001 0.000 0.251 17 K C -0.137 176.471 176.600 0.013 0.000 0.944 17 K CA -0.731 55.562 56.287 0.010 0.000 0.829 17 K CB 1.561 34.068 32.500 0.012 0.000 1.125 17 K HN -0.006 nan 8.250 nan 0.000 0.430 18 K N 1.499 121.907 120.400 0.014 0.000 2.270 18 K HA 0.276 4.596 4.320 -0.001 0.000 0.276 18 K C -0.396 176.218 176.600 0.023 0.000 1.023 18 K CA -0.441 55.856 56.287 0.016 0.000 0.955 18 K CB 1.032 33.540 32.500 0.013 0.000 0.975 18 K HN 0.190 nan 8.250 nan 0.000 0.471 19 V N 3.720 123.649 119.914 0.025 0.000 2.656 19 V HA 0.282 4.401 4.120 -0.001 0.000 0.307 19 V C -0.556 175.558 176.094 0.034 0.000 1.051 19 V CA -0.995 61.322 62.300 0.028 0.000 0.893 19 V CB 2.032 33.863 31.823 0.014 0.000 0.999 19 V HN 0.618 nan 8.190 nan 0.000 0.426 20 L N 5.786 127.048 121.223 0.064 0.000 2.287 20 L HA 0.692 5.032 4.340 -0.001 0.000 0.287 20 L C -1.142 175.733 176.870 0.008 0.000 1.022 20 L CA -0.291 54.604 54.840 0.092 0.000 0.814 20 L CB 1.661 43.836 42.059 0.194 0.000 1.217 20 L HN 0.495 nan 8.230 nan 0.000 0.420 21 V N 5.210 125.096 119.914 -0.047 0.000 2.448 21 V HA 0.446 4.566 4.120 -0.001 0.000 0.295 21 V C -0.095 175.914 176.094 -0.140 0.000 1.025 21 V CA -0.840 61.359 62.300 -0.169 0.000 0.859 21 V CB 1.812 33.562 31.823 -0.122 0.000 0.988 21 V HN 0.725 nan 8.190 nan 0.000 0.431 22 R N 4.551 124.931 120.500 -0.199 0.000 2.229 22 R HA 0.665 5.005 4.340 -0.001 0.000 0.328 22 R C -0.758 175.453 176.300 -0.148 0.000 1.009 22 R CA -0.268 55.783 56.100 -0.082 0.000 0.864 22 R CB 1.057 31.402 30.300 0.075 0.000 1.085 22 R HN 0.695 nan 8.270 nan 0.000 0.453 23 V N 0.323 120.096 119.914 -0.236 0.000 3.113 23 V HA 0.619 4.739 4.120 -0.001 0.000 0.316 23 V C -0.824 175.090 176.094 -0.300 0.000 1.125 23 V CA -1.110 60.994 62.300 -0.326 0.000 1.026 23 V CB 2.093 33.525 31.823 -0.652 0.000 1.080 23 V HN 0.776 nan 8.190 nan 0.000 0.444 24 D N 0.931 121.240 120.400 -0.152 0.000 2.412 24 D HA 0.374 5.014 4.640 -0.001 0.000 0.224 24 D C -0.365 176.046 176.300 0.184 0.000 1.093 24 D CA -0.395 53.601 54.000 -0.007 0.000 0.850 24 D CB 0.393 41.244 40.800 0.084 0.000 1.046 24 D HN 0.563 nan 8.370 nan 0.000 0.507 25 F N 2.268 122.187 119.950 -0.051 0.000 2.791 25 F HA 0.177 4.703 4.527 -0.001 0.000 0.308 25 F C 1.218 176.966 175.800 -0.086 0.000 1.138 25 F CA -0.814 57.156 58.000 -0.051 0.000 1.294 25 F CB 0.479 39.461 39.000 -0.029 0.000 0.975 25 F HN 0.250 nan 8.300 nan 0.000 0.512 26 N N 2.605 121.327 118.700 0.036 0.000 3.103 26 N HA 0.026 4.765 4.740 -0.001 0.000 0.305 26 N C -0.191 175.338 175.510 0.032 0.000 1.232 26 N CA 0.130 53.164 53.050 -0.027 0.000 1.190 26 N CB -0.181 38.245 38.487 -0.101 0.000 1.461 26 N HN 0.119 nan 8.380 nan 0.000 0.538 27 V N 0.031 119.963 119.914 0.031 0.000 2.997 27 V HA 0.656 4.776 4.120 -0.001 0.000 0.311 27 V C -2.256 173.846 176.094 0.012 0.000 1.066 27 V CA -1.996 60.310 62.300 0.009 0.000 1.039 27 V CB 0.952 32.755 31.823 -0.034 0.000 1.081 27 V HN 0.167 nan 8.190 nan 0.000 0.467 28 P HA 0.440 nan 4.420 nan 0.000 0.274 28 P C -0.228 177.060 177.300 -0.020 0.000 1.470 28 P CA -0.052 63.049 63.100 0.001 0.000 1.001 28 P CB 0.155 31.855 31.700 -0.000 0.000 1.332 29 I N -0.245 120.309 120.570 -0.028 0.000 2.783 29 I HA 0.643 4.813 4.170 -0.001 0.000 0.312 29 I C -0.326 175.763 176.117 -0.048 0.000 0.988 29 I CA -0.784 60.489 61.300 -0.045 0.000 1.182 29 I CB 2.013 39.980 38.000 -0.055 0.000 1.368 29 I HN 0.169 nan 8.210 nan 0.000 0.511 30 E N 3.603 123.774 120.200 -0.047 0.000 2.565 30 E HA 0.250 4.599 4.350 -0.001 0.000 0.343 30 E C -1.190 175.386 176.600 -0.040 0.000 0.968 30 E CA -0.504 55.870 56.400 -0.043 0.000 0.773 30 E CB 0.189 29.869 29.700 -0.033 0.000 1.513 30 E HN 0.866 nan 8.360 nan 0.000 0.384 31 N N 2.983 121.657 118.700 -0.043 0.000 2.776 31 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 31 N C 0.587 176.075 175.510 -0.037 0.000 1.111 31 N CA 1.511 54.539 53.050 -0.036 0.000 0.711 31 N CB -1.427 37.042 38.487 -0.029 0.000 1.065 31 N HN 0.953 nan 8.380 nan 0.000 0.556 32 G N -1.592 107.182 108.800 -0.044 0.000 2.143 32 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.249 32 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.249 32 G C -0.180 174.688 174.900 -0.053 0.000 0.981 32 G CA 0.310 45.381 45.100 -0.048 0.000 0.665 32 G HN 0.418 nan 8.290 nan 0.000 0.528 33 I N 2.169 122.710 120.570 -0.049 0.000 2.347 33 I HA 0.306 4.476 4.170 -0.001 0.000 0.283 33 I C 0.777 176.863 176.117 -0.052 0.000 1.058 33 I CA -1.881 59.390 61.300 -0.048 0.000 1.202 33 I CB 0.123 38.100 38.000 -0.038 0.000 1.386 33 I HN 0.167 nan 8.210 nan 0.000 0.475 34 I N 4.799 125.331 120.570 -0.063 0.000 3.051 34 I HA -0.032 4.138 4.170 -0.001 0.000 0.290 34 I C 1.530 177.615 176.117 -0.052 0.000 1.166 34 I CA 0.332 61.592 61.300 -0.067 0.000 1.479 34 I CB -0.613 37.332 38.000 -0.093 0.000 1.505 34 I HN 0.328 nan 8.210 nan 0.000 0.654 35 K N 2.604 122.980 120.400 -0.041 0.000 2.218 35 K HA -0.176 4.143 4.320 -0.001 0.000 0.205 35 K C 0.336 176.919 176.600 -0.028 0.000 1.046 35 K CA 1.295 57.564 56.287 -0.031 0.000 0.933 35 K CB -0.195 32.292 32.500 -0.023 0.000 0.728 35 K HN 0.794 nan 8.250 nan 0.000 0.454 36 D N -0.302 120.079 120.400 -0.032 0.000 2.337 36 D HA -0.020 4.620 4.640 -0.001 0.000 0.238 36 D C -1.092 175.186 176.300 -0.037 0.000 1.331 36 D CA -0.140 53.843 54.000 -0.028 0.000 0.967 36 D CB 0.802 41.592 40.800 -0.016 0.000 1.382 36 D HN -0.188 nan 8.370 nan 0.000 0.549 37 T N 2.501 117.027 114.554 -0.048 0.000 4.099 37 T HA 0.090 4.440 4.350 -0.001 0.000 0.223 37 T C 0.895 175.569 174.700 -0.045 0.000 0.968 37 T CA -0.053 62.009 62.100 -0.064 0.000 0.966 37 T CB -0.485 68.338 68.868 -0.074 0.000 1.328 37 T HN 0.201 nan 8.240 nan 0.000 0.783 38 N N 1.835 120.519 118.700 -0.026 0.000 2.368 38 N HA 0.161 4.901 4.740 -0.001 0.000 0.178 38 N C 0.883 176.398 175.510 0.009 0.000 1.021 38 N CA 0.491 53.534 53.050 -0.011 0.000 0.875 38 N CB 0.319 38.802 38.487 -0.006 0.000 1.020 38 N HN 0.460 nan 8.380 nan 0.000 0.433 39 R N 0.406 120.919 120.500 0.023 0.000 2.574 39 R HA 0.280 4.619 4.340 -0.001 0.000 0.266 39 R C 1.202 177.530 176.300 0.046 0.000 1.157 39 R CA 0.315 56.462 56.100 0.080 0.000 1.187 39 R CB 0.411 30.790 30.300 0.131 0.000 1.179 39 R HN 0.298 nan 8.270 nan 0.000 0.600 40 I N -4.358 116.304 120.570 0.153 0.000 5.699 40 I HA -0.384 3.785 4.170 -0.001 0.000 0.195 40 I C -0.318 175.812 176.117 0.020 0.000 1.815 40 I CA 1.859 63.178 61.300 0.032 0.000 2.028 40 I CB -1.582 36.109 38.000 -0.514 0.000 3.376 40 I HN 0.641 nan 8.210 nan 0.000 0.177 41 T N -0.012 114.573 114.554 0.051 0.000 3.115 41 T HA 0.492 4.842 4.350 -0.001 0.000 0.256 41 T C 1.617 176.351 174.700 0.056 0.000 0.970 41 T CA 0.762 62.880 62.100 0.029 0.000 1.010 41 T CB 0.269 69.139 68.868 0.003 0.000 1.151 41 T HN 0.559 nan 8.240 nan 0.000 0.479 42 A N 0.685 123.548 122.820 0.071 0.000 2.172 42 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 42 A C 2.228 179.879 177.584 0.111 0.000 1.154 42 A CA 1.831 53.913 52.037 0.075 0.000 0.701 42 A CB -0.830 18.216 19.000 0.076 0.000 0.789 42 A HN 0.421 nan 8.150 nan 0.000 0.465 43 T N -0.473 114.169 114.554 0.146 0.000 2.942 43 T HA 0.043 4.393 4.350 -0.001 0.000 0.265 43 T C 1.731 176.520 174.700 0.148 0.000 1.062 43 T CA 0.960 63.164 62.100 0.174 0.000 1.139 43 T CB -0.424 68.625 68.868 0.301 0.000 0.883 43 T HN 0.420 nan 8.240 nan 0.000 0.468 44 L N 2.025 123.316 121.223 0.115 0.000 2.013 44 L HA -0.082 4.257 4.340 -0.001 0.000 0.212 44 L C -0.287 176.641 176.870 0.096 0.000 1.073 44 L CA 1.563 56.458 54.840 0.091 0.000 0.753 44 L CB -1.653 40.438 42.059 0.053 0.000 0.890 44 L HN 0.261 nan 8.230 nan 0.000 0.432 45 P HA -0.222 nan 4.420 nan 0.000 0.217 45 P C 1.518 178.951 177.300 0.221 0.000 1.148 45 P CA 2.278 65.398 63.100 0.033 0.000 0.828 45 P CB -0.113 31.534 31.700 -0.089 0.000 0.783 46 T N -2.798 111.964 114.554 0.347 0.000 3.040 46 T HA 0.114 4.464 4.350 -0.001 0.000 0.252 46 T C 1.982 176.824 174.700 0.237 0.000 1.064 46 T CA 0.016 62.376 62.100 0.433 0.000 1.110 46 T CB -0.713 68.328 68.868 0.288 0.000 0.921 46 T HN -0.076 nan 8.240 nan 0.000 0.480 47 I N 1.461 122.134 120.570 0.171 0.000 2.394 47 I HA -0.058 4.112 4.170 -0.001 0.000 0.251 47 I C 2.464 178.655 176.117 0.123 0.000 1.136 47 I CA 1.131 62.506 61.300 0.125 0.000 1.425 47 I CB -0.300 37.770 38.000 0.116 0.000 1.079 47 I HN 0.338 nan 8.210 nan 0.000 0.425 48 N N 0.033 118.817 118.700 0.140 0.000 2.109 48 N HA -0.235 4.504 4.740 -0.001 0.000 0.188 48 N C 1.952 177.542 175.510 0.132 0.000 1.034 48 N CA 1.092 54.210 53.050 0.113 0.000 0.846 48 N CB -0.113 38.428 38.487 0.090 0.000 1.010 48 N HN 0.247 nan 8.380 nan 0.000 0.425 49 H N -0.358 118.792 119.070 0.133 0.000 2.353 49 H HA -0.074 4.482 4.556 -0.001 0.000 0.298 49 H C 1.614 176.998 175.328 0.094 0.000 1.103 49 H CA 1.376 57.514 56.048 0.151 0.000 1.293 49 H CB -0.140 29.813 29.762 0.319 0.000 1.372 49 H HN 0.107 nan 8.280 nan 0.000 0.501 50 L N 0.768 122.082 121.223 0.153 0.000 1.989 50 L HA -0.178 4.162 4.340 -0.001 0.000 0.211 50 L C 2.400 179.271 176.870 0.002 0.000 1.071 50 L CA 1.623 56.500 54.840 0.063 0.000 0.749 50 L CB -1.118 40.981 42.059 0.066 0.000 0.890 50 L HN 0.230 nan 8.230 nan 0.000 0.431 51 K N 0.817 121.229 120.400 0.020 0.000 2.000 51 K HA -0.223 4.097 4.320 -0.001 0.000 0.218 51 K C 1.722 178.306 176.600 -0.026 0.000 1.053 51 K CA 1.970 58.260 56.287 0.005 0.000 0.946 51 K CB -0.500 32.012 32.500 0.020 0.000 0.723 51 K HN 0.504 nan 8.250 nan 0.000 0.446 52 K N 0.511 120.882 120.400 -0.049 0.000 2.611 52 K HA -0.031 4.289 4.320 -0.001 0.000 0.193 52 K C 1.009 177.538 176.600 -0.118 0.000 1.026 52 K CA 0.971 57.215 56.287 -0.071 0.000 1.063 52 K CB 0.303 32.765 32.500 -0.064 0.000 0.839 52 K HN -0.035 nan 8.250 nan 0.000 0.505 53 E N -0.173 119.949 120.200 -0.131 0.000 2.601 53 E HA 0.185 4.535 4.350 -0.001 0.000 0.219 53 E C 0.449 177.011 176.600 -0.062 0.000 0.964 53 E CA 0.424 56.743 56.400 -0.135 0.000 1.050 53 E CB 1.172 30.738 29.700 -0.224 0.000 1.068 53 E HN 0.472 nan 8.360 nan 0.000 0.496 54 G N 0.730 109.506 108.800 -0.040 0.000 2.055 54 G HA2 0.246 4.205 3.960 -0.001 0.000 0.160 54 G HA3 0.246 4.205 3.960 -0.001 0.000 0.160 54 G C -0.623 174.271 174.900 -0.009 0.000 1.087 54 G CA -0.169 44.919 45.100 -0.019 0.000 1.269 54 G HN 1.065 nan 8.290 nan 0.000 0.461 55 A N -1.440 121.379 122.820 -0.002 0.000 1.677 55 A HA 0.355 4.675 4.320 -0.001 0.000 0.219 55 A C 1.614 179.203 177.584 0.008 0.000 1.295 55 A CA 1.617 53.657 52.037 0.006 0.000 0.647 55 A CB -1.667 17.339 19.000 0.010 0.000 1.201 55 A HN 2.551 nan 8.150 nan 0.000 0.214 56 S N 0.678 116.384 115.700 0.009 0.000 2.368 56 S HA 0.117 4.587 4.470 -0.001 0.000 0.225 56 S C 0.790 175.398 174.600 0.014 0.000 1.030 56 S CA 1.752 59.958 58.200 0.010 0.000 0.999 56 S CB 0.020 63.225 63.200 0.009 0.000 0.844 56 S HN 0.984 nan 8.310 nan 0.000 0.459 57 K N -0.251 120.159 120.400 0.016 0.000 2.532 57 K HA 0.653 4.972 4.320 -0.001 0.000 0.265 57 K C -1.632 174.983 176.600 0.025 0.000 0.948 57 K CA -0.357 55.943 56.287 0.021 0.000 0.842 57 K CB 2.104 34.615 32.500 0.019 0.000 1.392 57 K HN 0.136 nan 8.250 nan 0.000 0.436 58 I N 3.646 124.235 120.570 0.032 0.000 2.495 58 I HA 0.342 4.512 4.170 -0.001 0.000 0.277 58 I C -0.910 175.233 176.117 0.042 0.000 1.045 58 I CA -0.678 60.643 61.300 0.035 0.000 1.135 58 I CB 0.726 38.751 38.000 0.042 0.000 1.241 58 I HN 0.358 nan 8.210 nan 0.000 0.469 59 I N 6.441 127.032 120.570 0.035 0.000 2.365 59 I HA 0.317 4.487 4.170 -0.001 0.000 0.291 59 I C -0.145 175.992 176.117 0.033 0.000 1.004 59 I CA -0.113 61.209 61.300 0.038 0.000 1.311 59 I CB 0.850 38.866 38.000 0.027 0.000 1.401 59 I HN 0.305 nan 8.210 nan 0.000 0.491 60 L N 7.276 128.526 121.223 0.046 0.000 2.325 60 L HA 0.619 4.959 4.340 -0.001 0.000 0.281 60 L C -0.446 176.432 176.870 0.012 0.000 1.004 60 L CA -0.665 54.184 54.840 0.015 0.000 0.823 60 L CB 1.231 43.325 42.059 0.058 0.000 1.236 60 L HN 0.581 nan 8.230 nan 0.000 0.415 61 I N 0.423 120.978 120.570 -0.024 0.000 2.474 61 I HA 0.854 5.024 4.170 -0.001 0.000 0.294 61 I C -0.299 175.797 176.117 -0.034 0.000 1.005 61 I CA -0.255 61.049 61.300 0.007 0.000 1.113 61 I CB 2.108 40.130 38.000 0.037 0.000 1.289 61 I HN 0.565 nan 8.210 nan 0.000 0.436 62 S N 2.704 118.417 115.700 0.021 0.000 2.703 62 S HA 0.601 5.071 4.470 -0.001 0.000 0.273 62 S C -1.615 173.085 174.600 0.167 0.000 1.178 62 S CA -0.588 57.634 58.200 0.037 0.000 0.838 62 S CB 1.339 64.431 63.200 -0.180 0.000 1.178 62 S HN 1.074 nan 8.310 nan 0.000 0.494 63 H N -1.574 117.532 119.070 0.059 0.000 2.895 63 H HA 0.814 5.369 4.556 -0.001 0.000 0.373 63 H C -1.029 174.361 175.328 0.104 0.000 1.174 63 H CA -0.928 55.161 56.048 0.068 0.000 1.144 63 H CB 1.240 31.047 29.762 0.074 0.000 1.793 63 H HN 0.616 nan 8.280 nan 0.000 0.551 64 C N 4.108 123.437 119.300 0.048 0.000 2.381 64 C HA 0.749 5.208 4.460 -0.001 0.000 0.328 64 C C 1.153 176.276 174.990 0.222 0.000 1.190 64 C CA 1.082 60.146 59.018 0.077 0.000 1.369 64 C CB -0.565 27.261 27.740 0.144 0.000 2.029 64 C HN 1.458 nan 8.230 nan 0.000 0.448 65 G N 5.476 114.399 108.800 0.205 0.000 2.528 65 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.262 65 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.262 65 G C -0.248 174.606 174.900 -0.078 0.000 1.200 65 G CA 0.271 45.461 45.100 0.151 0.000 0.951 65 G HN 1.026 nan 8.290 nan 0.000 0.566 66 R N 1.104 121.314 120.500 -0.484 0.000 2.754 66 R HA 0.438 4.777 4.340 -0.001 0.000 0.255 66 R C -1.606 174.454 176.300 -0.401 0.000 1.723 66 R CA -0.508 55.427 56.100 -0.276 0.000 1.596 66 R CB 1.211 31.449 30.300 -0.102 0.000 1.424 66 R HN 0.398 nan 8.270 nan 0.000 0.662 67 P HA -0.052 nan 4.420 nan 0.000 0.234 67 P C -0.795 176.459 177.300 -0.076 0.000 1.167 67 P CA 0.487 63.483 63.100 -0.174 0.000 0.763 67 P CB 0.251 32.035 31.700 0.139 0.000 0.835 68 D N -0.210 120.148 120.400 -0.071 0.000 2.689 68 D HA -0.155 4.485 4.640 -0.001 0.000 0.237 68 D C 1.163 177.427 176.300 -0.060 0.000 1.148 68 D CA 1.587 55.550 54.000 -0.062 0.000 0.656 68 D CB -1.921 38.844 40.800 -0.059 0.000 1.050 68 D HN 0.438 nan 8.370 nan 0.000 0.426 69 G N -0.908 107.870 108.800 -0.037 0.000 2.153 69 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.252 69 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.252 69 G C 0.213 175.057 174.900 -0.094 0.000 0.994 69 G CA 0.573 45.641 45.100 -0.054 0.000 0.698 69 G HN 0.512 nan 8.290 nan 0.000 0.521 70 L N -1.172 119.975 121.223 -0.127 0.000 2.401 70 L HA 0.624 4.964 4.340 -0.001 0.000 0.266 70 L C 0.643 177.207 176.870 -0.509 0.000 0.991 70 L CA -1.551 53.153 54.840 -0.227 0.000 0.818 70 L CB 1.767 43.731 42.059 -0.158 0.000 1.321 70 L HN 0.005 nan 8.230 nan 0.000 0.413 71 R N 2.494 122.619 120.500 -0.625 0.000 2.504 71 R HA 0.042 4.381 4.340 -0.001 0.000 0.291 71 R C -0.377 175.451 176.300 -0.785 0.000 0.974 71 R CA 0.527 55.970 56.100 -1.096 0.000 1.077 71 R CB -0.147 29.855 30.300 -0.495 0.000 0.926 71 R HN 0.514 nan 8.270 nan 0.000 0.407 72 N N 2.464 120.639 118.700 -0.875 0.000 2.581 72 N HA 0.014 4.754 4.740 -0.001 0.000 0.279 72 N C 0.030 175.653 175.510 0.189 0.000 1.124 72 N CA -0.270 52.727 53.050 -0.088 0.000 0.833 72 N CB 1.286 39.895 38.487 0.202 0.000 1.338 72 N HN 0.516 nan 8.380 nan 0.000 0.533 73 E N 2.612 122.873 120.200 0.103 0.000 2.279 73 E HA -0.246 4.104 4.350 -0.001 0.000 0.205 73 E C 1.285 177.948 176.600 0.104 0.000 1.028 73 E CA 1.602 58.081 56.400 0.132 0.000 0.830 73 E CB 0.204 29.942 29.700 0.062 0.000 0.736 73 E HN 0.665 nan 8.360 nan 0.000 0.478 74 K N -1.309 119.109 120.400 0.030 0.000 2.365 74 K HA -0.100 4.219 4.320 -0.001 0.000 0.199 74 K C 0.265 176.663 176.600 -0.337 0.000 1.045 74 K CA 0.876 57.036 56.287 -0.213 0.000 0.962 74 K CB 0.022 32.287 32.500 -0.392 0.000 0.759 74 K HN 0.220 nan 8.250 nan 0.000 0.469 75 Y N 0.478 120.921 120.300 0.238 0.000 2.716 75 Y HA 0.220 4.769 4.550 -0.001 0.000 0.260 75 Y C -0.471 175.539 175.900 0.183 0.000 1.141 75 Y CA -0.750 57.487 58.100 0.229 0.000 1.168 75 Y CB 0.687 39.327 38.460 0.300 0.000 1.189 75 Y HN -0.178 nan 8.280 nan 0.000 0.549 76 T N 1.790 116.516 114.554 0.286 0.000 2.870 76 T HA 0.131 4.481 4.350 -0.001 0.000 0.300 76 T C 1.064 175.803 174.700 0.064 0.000 0.989 76 T CA -0.197 62.021 62.100 0.196 0.000 1.139 76 T CB 0.912 69.910 68.868 0.217 0.000 0.920 76 T HN 0.343 nan 8.240 nan 0.000 0.537 77 L N 2.662 123.925 121.223 0.066 0.000 2.713 77 L HA 0.107 4.446 4.340 -0.001 0.000 0.245 77 L C 2.331 178.925 176.870 -0.460 0.000 1.169 77 L CA 0.278 55.096 54.840 -0.037 0.000 0.962 77 L CB -0.389 41.762 42.059 0.153 0.000 1.161 77 L HN 0.703 nan 8.230 nan 0.000 0.427 78 K N 1.484 121.542 120.400 -0.570 0.000 2.025 78 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 78 K C -0.567 175.723 176.600 -0.516 0.000 1.049 78 K CA 0.970 56.683 56.287 -0.956 0.000 0.933 78 K CB -0.481 31.757 32.500 -0.437 0.000 0.714 78 K HN 0.215 nan 8.250 nan 0.000 0.438 79 P HA -0.060 nan 4.420 nan 0.000 0.239 79 P C 0.908 178.077 177.300 -0.219 0.000 1.184 79 P CA 0.824 63.803 63.100 -0.201 0.000 0.760 79 P CB 0.170 31.790 31.700 -0.133 0.000 0.884 80 V N -0.026 119.723 119.914 -0.276 0.000 2.992 80 V HA 0.026 4.146 4.120 -0.001 0.000 0.250 80 V C 2.691 178.626 176.094 -0.265 0.000 1.090 80 V CA 1.457 63.578 62.300 -0.298 0.000 1.101 80 V CB -1.180 30.445 31.823 -0.330 0.000 0.743 80 V HN 0.078 nan 8.190 nan 0.000 0.468 81 A N -0.130 122.521 122.820 -0.280 0.000 2.015 81 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 81 A C 2.157 179.666 177.584 -0.125 0.000 1.163 81 A CA 1.319 53.252 52.037 -0.173 0.000 0.646 81 A CB -0.244 18.623 19.000 -0.222 0.000 0.806 81 A HN 0.459 nan 8.150 nan 0.000 0.448 82 E N -0.338 119.772 120.200 -0.151 0.000 2.046 82 E HA -0.082 4.268 4.350 -0.001 0.000 0.190 82 E C 2.138 178.683 176.600 -0.092 0.000 0.982 82 E CA 1.611 57.950 56.400 -0.101 0.000 0.800 82 E CB -1.164 28.477 29.700 -0.099 0.000 0.756 82 E HN 0.501 nan 8.360 nan 0.000 0.449 83 T N 2.241 116.722 114.554 -0.122 0.000 2.699 83 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 83 T C 1.943 176.584 174.700 -0.098 0.000 1.036 83 T CA 0.821 62.852 62.100 -0.115 0.000 1.147 83 T CB -0.263 68.513 68.868 -0.155 0.000 0.862 83 T HN 0.087 nan 8.240 nan 0.000 0.446 84 L N 0.390 121.548 121.223 -0.107 0.000 2.131 84 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 84 L C 2.559 179.413 176.870 -0.027 0.000 1.092 84 L CA 1.426 56.227 54.840 -0.064 0.000 0.759 84 L CB -0.382 41.652 42.059 -0.041 0.000 0.903 84 L HN 0.340 nan 8.230 nan 0.000 0.435 85 K N -0.430 119.953 120.400 -0.027 0.000 2.057 85 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 85 K C 1.925 178.517 176.600 -0.013 0.000 1.050 85 K CA 1.289 57.569 56.287 -0.011 0.000 0.935 85 K CB -0.379 32.115 32.500 -0.011 0.000 0.715 85 K HN 0.346 nan 8.250 nan 0.000 0.439 86 G N 0.783 109.569 108.800 -0.023 0.000 2.744 86 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.211 86 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.211 86 G C 1.295 176.184 174.900 -0.018 0.000 1.143 86 G CA 0.109 45.197 45.100 -0.020 0.000 0.788 86 G HN 0.078 nan 8.290 nan 0.000 0.534 87 L N -0.778 120.434 121.223 -0.018 0.000 2.408 87 L HA 0.329 4.668 4.340 -0.001 0.000 0.215 87 L C 2.286 179.156 176.870 0.001 0.000 1.081 87 L CA 0.299 55.131 54.840 -0.012 0.000 0.840 87 L CB 0.078 42.126 42.059 -0.019 0.000 1.002 87 L HN 0.171 nan 8.230 nan 0.000 0.468 88 L N -0.959 120.267 121.223 0.005 0.000 2.609 88 L HA 0.285 4.625 4.340 -0.001 0.000 0.230 88 L C 1.166 178.042 176.870 0.010 0.000 1.087 88 L CA 0.430 55.279 54.840 0.014 0.000 0.874 88 L CB 0.072 42.145 42.059 0.024 0.000 1.114 88 L HN 0.367 nan 8.230 nan 0.000 0.488 89 G N 2.128 110.930 108.800 0.004 0.000 2.295 89 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.287 89 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.287 89 G C -0.025 174.879 174.900 0.007 0.000 1.055 89 G CA 0.865 45.967 45.100 0.003 0.000 0.922 89 G HN 0.601 nan 8.290 nan 0.000 0.503 90 E N -1.924 118.282 120.200 0.010 0.000 2.449 90 E HA 0.639 4.989 4.350 -0.001 0.000 0.278 90 E C -0.891 175.719 176.600 0.018 0.000 1.059 90 E CA -1.318 55.091 56.400 0.014 0.000 0.854 90 E CB 0.781 30.492 29.700 0.018 0.000 1.465 90 E HN -0.037 nan 8.360 nan 0.000 0.462 91 E N 0.267 120.480 120.200 0.022 0.000 2.373 91 E HA 0.379 4.728 4.350 -0.001 0.000 0.263 91 E C -0.776 175.847 176.600 0.039 0.000 1.073 91 E CA -0.389 56.028 56.400 0.028 0.000 0.894 91 E CB 1.781 31.499 29.700 0.030 0.000 1.008 91 E HN 0.304 nan 8.360 nan 0.000 0.420 92 V N 3.325 123.268 119.914 0.049 0.000 2.577 92 V HA 0.220 4.340 4.120 -0.001 0.000 0.303 92 V C -0.090 176.063 176.094 0.100 0.000 1.042 92 V CA -0.701 61.642 62.300 0.071 0.000 0.872 92 V CB 1.979 33.842 31.823 0.066 0.000 0.998 92 V HN 0.497 nan 8.190 nan 0.000 0.423 93 L N 5.201 126.492 121.223 0.112 0.000 2.315 93 L HA 0.460 4.800 4.340 -0.001 0.000 0.283 93 L C -1.082 175.912 176.870 0.207 0.000 1.089 93 L CA -0.214 54.702 54.840 0.127 0.000 0.833 93 L CB 0.581 42.690 42.059 0.083 0.000 1.170 93 L HN 0.677 nan 8.230 nan 0.000 0.442 94 F N 6.446 126.420 119.950 0.040 0.000 2.388 94 F HA 0.441 4.967 4.527 -0.001 0.000 0.358 94 F C -0.731 175.099 175.800 0.050 0.000 1.122 94 F CA -0.784 57.245 58.000 0.047 0.000 1.056 94 F CB 0.795 39.822 39.000 0.046 0.000 1.155 94 F HN 0.210 nan 8.300 nan 0.000 0.461 95 L N 6.076 127.019 121.223 -0.467 0.000 2.307 95 L HA 0.328 4.668 4.340 -0.001 0.000 0.282 95 L C 0.985 177.462 176.870 -0.656 0.000 1.051 95 L CA -0.680 53.912 54.840 -0.413 0.000 0.804 95 L CB 0.975 42.921 42.059 -0.188 0.000 1.197 95 L HN 0.554 nan 8.230 nan 0.000 0.431 96 N N 1.661 120.135 118.700 -0.376 0.000 2.471 96 N HA 0.013 4.753 4.740 -0.001 0.000 0.205 96 N C -0.640 174.828 175.510 -0.070 0.000 1.251 96 N CA 0.603 53.514 53.050 -0.232 0.000 0.843 96 N CB 0.085 38.538 38.487 -0.056 0.000 1.044 96 N HN 0.604 nan 8.380 nan 0.000 0.461 97 D N -1.597 118.755 120.400 -0.080 0.000 2.837 97 D HA 0.135 4.775 4.640 -0.001 0.000 0.220 97 D C 0.618 176.943 176.300 0.041 0.000 1.236 97 D CA -0.537 53.501 54.000 0.063 0.000 0.838 97 D CB 2.033 42.881 40.800 0.079 0.000 1.647 97 D HN -0.018 nan 8.370 nan 0.000 0.486 98 C N 1.028 120.404 119.300 0.127 0.000 2.543 98 C HA 0.126 4.586 4.460 -0.001 0.000 0.281 98 C C 1.334 176.266 174.990 -0.097 0.000 1.276 98 C CA -0.062 58.964 59.018 0.014 0.000 1.700 98 C CB -1.062 26.709 27.740 0.052 0.000 2.093 98 C HN 0.497 nan 8.230 nan 0.000 0.488 99 V N -1.250 118.593 119.914 -0.119 0.000 3.229 99 V HA 1.025 5.144 4.120 -0.001 0.000 0.310 99 V C -0.026 176.048 176.094 -0.033 0.000 1.206 99 V CA 0.144 62.355 62.300 -0.149 0.000 1.051 99 V CB 0.598 32.263 31.823 -0.263 0.000 1.183 99 V HN 1.054 nan 8.190 nan 0.000 0.466 100 G N -0.295 108.484 108.800 -0.035 0.000 2.359 100 G HA2 0.193 4.153 3.960 -0.001 0.000 0.314 100 G HA3 0.193 4.153 3.960 -0.001 0.000 0.314 100 G C -0.369 174.524 174.900 -0.011 0.000 1.364 100 G CA 0.064 45.167 45.100 0.005 0.000 0.978 100 G HN 0.779 nan 8.290 nan 0.000 0.615 101 K N -0.273 120.127 120.400 0.000 0.000 2.284 101 K HA 0.151 4.470 4.320 -0.001 0.000 0.198 101 K C 1.990 178.588 176.600 -0.004 0.000 1.048 101 K CA 1.325 57.609 56.287 -0.005 0.000 0.987 101 K CB 0.137 32.637 32.500 0.001 0.000 0.800 101 K HN 0.649 nan 8.250 nan 0.000 0.486 102 E N 0.650 120.851 120.200 0.001 0.000 2.170 102 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 102 E C 1.782 178.379 176.600 -0.006 0.000 0.981 102 E CA 0.739 57.139 56.400 0.000 0.000 0.830 102 E CB 0.309 30.012 29.700 0.005 0.000 0.775 102 E HN 0.077 nan 8.360 nan 0.000 0.470 103 V N 0.160 120.068 119.914 -0.011 0.000 2.379 103 V HA -0.197 3.923 4.120 -0.001 0.000 0.245 103 V C 1.970 178.053 176.094 -0.020 0.000 1.044 103 V CA 1.943 64.231 62.300 -0.020 0.000 1.036 103 V CB -0.915 30.890 31.823 -0.029 0.000 0.664 103 V HN 0.325 nan 8.190 nan 0.000 0.453 104 E N 0.015 120.202 120.200 -0.022 0.000 2.478 104 E HA -0.178 4.172 4.350 -0.001 0.000 0.198 104 E C 1.195 177.788 176.600 -0.012 0.000 1.046 104 E CA 1.281 57.668 56.400 -0.021 0.000 0.870 104 E CB -0.293 29.390 29.700 -0.028 0.000 0.818 104 E HN 0.576 nan 8.360 nan 0.000 0.527 105 D N 1.024 121.418 120.400 -0.009 0.000 2.338 105 D HA 0.045 4.684 4.640 -0.001 0.000 0.208 105 D C 1.462 177.761 176.300 -0.001 0.000 0.997 105 D CA 0.613 54.610 54.000 -0.004 0.000 0.880 105 D CB 0.287 41.086 40.800 -0.002 0.000 0.980 105 D HN 0.115 nan 8.370 nan 0.000 0.509 106 K N 0.337 120.735 120.400 -0.002 0.000 2.211 106 K HA 0.086 4.406 4.320 -0.001 0.000 0.201 106 K C 2.221 178.823 176.600 0.005 0.000 1.052 106 K CA 0.451 56.739 56.287 0.002 0.000 0.973 106 K CB 0.291 32.790 32.500 -0.000 0.000 0.766 106 K HN 0.248 nan 8.250 nan 0.000 0.466 107 I N -0.891 119.680 120.570 0.001 0.000 2.163 107 I HA -0.140 4.030 4.170 -0.001 0.000 0.240 107 I C 0.507 176.628 176.117 0.007 0.000 1.081 107 I CA 0.907 62.211 61.300 0.007 0.000 1.353 107 I CB -0.648 37.354 38.000 0.003 0.000 1.054 107 I HN -0.034 nan 8.210 nan 0.000 0.407 108 N N 1.813 120.514 118.700 0.002 0.000 2.458 108 N HA 0.285 5.025 4.740 -0.001 0.000 0.258 108 N C 0.191 175.703 175.510 0.005 0.000 1.219 108 N CA 0.710 53.762 53.050 0.003 0.000 0.902 108 N CB 0.336 38.822 38.487 -0.001 0.000 1.076 108 N HN 0.607 nan 8.380 nan 0.000 0.455 109 A N 0.839 123.663 122.820 0.006 0.000 2.429 109 A HA 0.042 4.362 4.320 -0.001 0.000 0.290 109 A C -0.172 177.418 177.584 0.010 0.000 1.439 109 A CA 0.706 52.748 52.037 0.007 0.000 0.731 109 A CB -1.732 17.271 19.000 0.006 0.000 1.138 109 A HN 0.849 nan 8.150 nan 0.000 0.384 110 A N 0.133 122.960 122.820 0.012 0.000 2.594 110 A HA 0.819 5.138 4.320 -0.001 0.000 0.291 110 A C -0.037 177.557 177.584 0.017 0.000 1.105 110 A CA -0.131 51.916 52.037 0.016 0.000 0.694 110 A CB 0.550 19.561 19.000 0.019 0.000 1.291 110 A HN 1.641 nan 8.150 nan 0.000 0.410 111 K N 1.479 121.891 120.400 0.019 0.000 2.477 111 K HA -0.036 4.284 4.320 -0.001 0.000 0.275 111 K C 0.004 176.614 176.600 0.017 0.000 1.054 111 K CA 0.749 57.047 56.287 0.018 0.000 1.135 111 K CB 0.049 32.562 32.500 0.021 0.000 0.854 111 K HN 0.532 nan 8.250 nan 0.000 0.484 112 E N 4.279 124.488 120.200 0.014 0.000 2.417 112 E HA -0.157 4.192 4.350 -0.001 0.000 0.261 112 E C -0.244 176.364 176.600 0.013 0.000 1.000 112 E CA 0.497 56.905 56.400 0.012 0.000 0.919 112 E CB -0.019 29.687 29.700 0.009 0.000 0.955 112 E HN 0.837 nan 8.360 nan 0.000 0.455 113 N N 2.276 120.984 118.700 0.014 0.000 2.699 113 N HA -0.208 4.532 4.740 -0.001 0.000 0.257 113 N C -1.141 174.381 175.510 0.020 0.000 1.077 113 N CA 0.493 53.552 53.050 0.015 0.000 0.702 113 N CB -0.593 37.900 38.487 0.010 0.000 0.886 113 N HN 0.452 nan 8.380 nan 0.000 0.549 114 S N -1.299 114.416 115.700 0.025 0.000 2.806 114 S HA 0.809 5.279 4.470 -0.001 0.000 0.306 114 S C -0.092 174.533 174.600 0.041 0.000 1.167 114 S CA -0.262 57.958 58.200 0.032 0.000 0.847 114 S CB 2.306 65.525 63.200 0.032 0.000 1.216 114 S HN 0.701 nan 8.310 nan 0.000 0.532 115 V N -0.906 119.038 119.914 0.052 0.000 2.555 115 V HA 0.863 4.983 4.120 -0.001 0.000 0.302 115 V C -1.291 174.851 176.094 0.081 0.000 1.038 115 V CA -0.782 61.558 62.300 0.066 0.000 0.887 115 V CB 0.585 32.455 31.823 0.078 0.000 0.991 115 V HN 0.790 nan 8.190 nan 0.000 0.434 116 I N 5.374 125.995 120.570 0.084 0.000 2.465 116 I HA 0.553 4.722 4.170 -0.001 0.000 0.291 116 I C -0.434 175.763 176.117 0.133 0.000 1.014 116 I CA -0.470 60.889 61.300 0.099 0.000 1.093 116 I CB 1.829 39.867 38.000 0.062 0.000 1.267 116 I HN 0.714 nan 8.210 nan 0.000 0.431 117 L N 6.597 127.944 121.223 0.207 0.000 2.305 117 L HA 0.617 4.957 4.340 -0.001 0.000 0.284 117 L C -1.239 175.787 176.870 0.259 0.000 1.013 117 L CA -0.620 54.388 54.840 0.281 0.000 0.819 117 L CB 0.962 43.254 42.059 0.388 0.000 1.227 117 L HN 0.513 nan 8.230 nan 0.000 0.417 118 L N 3.484 124.794 121.223 0.145 0.000 2.307 118 L HA 0.407 4.746 4.340 -0.001 0.000 0.282 118 L C 0.211 177.127 176.870 0.077 0.000 1.051 118 L CA -0.765 54.084 54.840 0.016 0.000 0.804 118 L CB 1.392 43.451 42.059 -0.000 0.000 1.197 118 L HN 0.607 nan 8.230 nan 0.000 0.431 119 E N 2.889 123.026 120.200 -0.104 0.000 2.485 119 E HA -0.156 4.194 4.350 -0.001 0.000 0.266 119 E C 0.249 176.846 176.600 -0.005 0.000 1.090 119 E CA 0.083 56.499 56.400 0.027 0.000 0.987 119 E CB 0.322 29.977 29.700 -0.074 0.000 0.974 119 E HN 0.499 nan 8.360 nan 0.000 0.455 120 N N 3.236 121.822 118.700 -0.190 0.000 2.034 120 N HA -0.182 4.557 4.740 -0.001 0.000 0.293 120 N C 0.784 176.240 175.510 -0.089 0.000 1.336 120 N CA 0.474 53.345 53.050 -0.298 0.000 0.819 120 N CB 0.199 38.125 38.487 -0.936 0.000 1.071 120 N HN 0.598 nan 8.380 nan 0.000 0.495 121 L N 3.685 124.970 121.223 0.104 0.000 2.083 121 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 121 L C 1.778 178.788 176.870 0.233 0.000 1.083 121 L CA 1.219 56.196 54.840 0.228 0.000 0.752 121 L CB -0.085 42.115 42.059 0.235 0.000 0.899 121 L HN 0.489 nan 8.230 nan 0.000 0.433 122 R N -0.983 119.624 120.500 0.178 0.000 2.391 122 R HA -0.036 4.304 4.340 -0.001 0.000 0.225 122 R C 1.041 177.533 176.300 0.319 0.000 1.079 122 R CA 0.123 56.319 56.100 0.161 0.000 1.147 122 R CB -0.069 30.297 30.300 0.111 0.000 1.103 122 R HN 0.133 nan 8.270 nan 0.000 0.499 123 F N -1.265 118.745 119.950 0.099 0.000 2.698 123 F HA 0.148 4.675 4.527 0.001 0.000 0.295 123 F C 0.375 176.131 175.800 -0.075 0.000 1.124 123 F CA -0.232 57.788 58.000 0.035 0.000 1.426 123 F CB -0.039 39.010 39.000 0.081 0.000 1.120 123 F HN 0.008 nan 8.300 nan 0.000 0.583 124 H N -0.751 118.377 119.070 0.097 0.000 2.458 124 H HA 0.249 4.805 4.556 0.000 0.000 0.330 124 H C 1.358 176.554 175.328 -0.220 0.000 1.111 124 H CA -0.180 55.802 56.048 -0.110 0.000 1.245 124 H CB 1.807 31.381 29.762 -0.314 0.000 1.456 124 H HN -0.031 nan 8.280 nan 0.000 0.488 125 I N 1.886 122.386 120.570 -0.116 0.000 2.315 125 I HA -0.187 3.983 4.170 -0.001 0.000 0.248 125 I C 1.575 177.544 176.117 -0.246 0.000 1.117 125 I CA 0.967 62.175 61.300 -0.154 0.000 1.404 125 I CB 0.094 38.021 38.000 -0.122 0.000 1.071 125 I HN 0.720 nan 8.210 nan 0.000 0.419 126 E N 0.658 120.650 120.200 -0.346 0.000 2.510 126 E HA -0.276 4.074 4.350 -0.001 0.000 0.202 126 E C 1.428 177.709 176.600 -0.531 0.000 1.072 126 E CA 0.736 56.882 56.400 -0.423 0.000 0.883 126 E CB -0.346 29.087 29.700 -0.444 0.000 0.818 126 E HN 0.608 nan 8.360 nan 0.000 0.548 127 E N 2.224 122.107 120.200 -0.530 0.000 2.011 127 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 127 E C 1.857 178.291 176.600 -0.278 0.000 0.979 127 E CA 1.485 57.709 56.400 -0.295 0.000 0.822 127 E CB -0.254 29.366 29.700 -0.133 0.000 0.782 127 E HN 0.283 nan 8.360 nan 0.000 0.459 128 E N -1.283 118.689 120.200 -0.380 0.000 2.072 128 E HA -0.009 4.341 4.350 -0.001 0.000 0.191 128 E C 0.948 177.269 176.600 -0.465 0.000 0.985 128 E CA 0.996 56.988 56.400 -0.679 0.000 0.801 128 E CB -0.034 29.382 29.700 -0.473 0.000 0.750 128 E HN 0.540 nan 8.360 nan 0.000 0.452 129 G N 0.610 109.238 108.800 -0.287 0.000 2.284 129 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.201 129 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.201 129 G C 0.062 174.871 174.900 -0.150 0.000 0.998 129 G CA 0.158 45.142 45.100 -0.194 0.000 0.651 129 G HN 0.301 nan 8.290 nan 0.000 0.489 130 K N -1.035 119.270 120.400 -0.157 0.000 2.571 130 K HA 0.821 5.141 4.320 -0.001 0.000 0.289 130 K C 0.167 176.701 176.600 -0.110 0.000 1.028 130 K CA -0.552 55.666 56.287 -0.114 0.000 0.895 130 K CB 1.407 33.850 32.500 -0.094 0.000 1.534 130 K HN 1.156 nan 8.250 nan 0.000 0.421 131 G N -0.312 108.438 108.800 -0.084 0.000 2.726 131 G HA2 0.570 4.529 3.960 -0.001 0.000 0.198 131 G HA3 0.570 4.529 3.960 -0.001 0.000 0.198 131 G C -1.581 173.284 174.900 -0.058 0.000 1.195 131 G CA -0.050 45.005 45.100 -0.075 0.000 0.951 131 G HN 1.189 nan 8.290 nan 0.000 0.532 132 V N 0.098 119.980 119.914 -0.054 0.000 2.969 132 V HA 0.665 4.785 4.120 -0.001 0.000 0.304 132 V C -0.902 175.165 176.094 -0.045 0.000 1.192 132 V CA -0.006 62.268 62.300 -0.043 0.000 0.962 132 V CB 1.523 33.326 31.823 -0.033 0.000 1.045 132 V HN 1.187 nan 8.190 nan 0.000 0.428 133 D N 4.433 124.809 120.400 -0.040 0.000 2.380 133 D HA 0.540 5.180 4.640 -0.001 0.000 0.254 133 D C 1.306 177.585 176.300 -0.036 0.000 1.288 133 D CA 0.222 54.198 54.000 -0.040 0.000 1.008 133 D CB 1.012 41.791 40.800 -0.035 0.000 1.099 133 D HN 0.942 nan 8.370 nan 0.000 0.537 134 A N -0.385 122.414 122.820 -0.036 0.000 2.125 134 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 134 A C 1.566 179.136 177.584 -0.022 0.000 1.156 134 A CA 1.313 53.331 52.037 -0.031 0.000 0.671 134 A CB -1.084 17.897 19.000 -0.032 0.000 0.794 134 A HN 0.655 nan 8.150 nan 0.000 0.459 135 N N -1.385 117.302 118.700 -0.021 0.000 2.424 135 N HA 0.297 5.037 4.740 -0.001 0.000 0.178 135 N C 0.921 176.423 175.510 -0.013 0.000 1.060 135 N CA 0.539 53.580 53.050 -0.016 0.000 0.901 135 N CB 0.230 38.708 38.487 -0.015 0.000 0.979 135 N HN 0.555 nan 8.380 nan 0.000 0.451 136 G N 0.553 109.343 108.800 -0.016 0.000 2.135 136 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.183 136 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.183 136 G C -0.898 173.993 174.900 -0.015 0.000 1.004 136 G CA -0.656 44.436 45.100 -0.014 0.000 0.677 136 G HN 0.217 nan 8.290 nan 0.000 0.512 137 N N 0.671 119.360 118.700 -0.019 0.000 2.408 137 N HA 0.456 5.195 4.740 -0.001 0.000 0.280 137 N C 0.302 175.798 175.510 -0.024 0.000 1.002 137 N CA -0.636 52.403 53.050 -0.019 0.000 0.907 137 N CB 1.903 40.379 38.487 -0.018 0.000 1.161 137 N HN 0.369 nan 8.380 nan 0.000 0.488 138 K N 0.894 121.279 120.400 -0.024 0.000 2.611 138 K HA 0.004 4.324 4.320 -0.001 0.000 0.280 138 K C -0.970 175.610 176.600 -0.033 0.000 0.964 138 K CA 0.529 56.799 56.287 -0.029 0.000 1.029 138 K CB 0.246 32.731 32.500 -0.026 0.000 0.862 138 K HN 0.302 nan 8.250 nan 0.000 0.501 139 V N 4.018 123.908 119.914 -0.040 0.000 3.049 139 V HA 0.441 4.561 4.120 -0.001 0.000 0.309 139 V C -0.692 175.371 176.094 -0.051 0.000 1.148 139 V CA -1.038 61.236 62.300 -0.043 0.000 0.990 139 V CB 2.408 34.203 31.823 -0.047 0.000 1.039 139 V HN 0.750 nan 8.190 nan 0.000 0.430 140 K N 1.660 122.032 120.400 -0.048 0.000 2.316 140 K HA 0.823 5.143 4.320 -0.001 0.000 0.251 140 K C -0.409 176.158 176.600 -0.055 0.000 0.934 140 K CA -0.465 55.790 56.287 -0.053 0.000 0.802 140 K CB 2.462 34.936 32.500 -0.043 0.000 1.171 140 K HN 0.874 nan 8.250 nan 0.000 0.426 141 A N 2.874 125.654 122.820 -0.066 0.000 2.316 141 A HA 0.295 4.615 4.320 -0.001 0.000 0.284 141 A C 0.021 177.577 177.584 -0.048 0.000 1.115 141 A CA -0.561 51.437 52.037 -0.065 0.000 0.812 141 A CB 0.201 19.147 19.000 -0.091 0.000 1.064 141 A HN 0.734 nan 8.150 nan 0.000 0.489 142 N N 1.638 120.316 118.700 -0.036 0.000 2.497 142 N HA 0.020 4.760 4.740 -0.001 0.000 0.268 142 N C 0.447 175.945 175.510 -0.020 0.000 1.171 142 N CA -0.429 52.607 53.050 -0.024 0.000 0.948 142 N CB 1.051 39.529 38.487 -0.015 0.000 1.069 142 N HN 0.534 nan 8.380 nan 0.000 0.460 143 K N 3.074 123.463 120.400 -0.017 0.000 2.160 143 K HA -0.203 4.117 4.320 -0.001 0.000 0.206 143 K C 1.137 177.735 176.600 -0.003 0.000 1.047 143 K CA 1.656 57.935 56.287 -0.013 0.000 0.930 143 K CB -0.256 32.237 32.500 -0.012 0.000 0.720 143 K HN 0.590 nan 8.250 nan 0.000 0.450 144 E N 1.398 121.598 120.200 0.000 0.000 2.106 144 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 144 E C 1.600 178.213 176.600 0.021 0.000 0.984 144 E CA 1.106 57.511 56.400 0.009 0.000 0.806 144 E CB -0.204 29.500 29.700 0.007 0.000 0.750 144 E HN 0.271 nan 8.360 nan 0.000 0.458 145 D N 0.271 120.682 120.400 0.018 0.000 2.178 145 D HA -0.098 4.542 4.640 -0.001 0.000 0.201 145 D C 1.913 178.245 176.300 0.053 0.000 0.980 145 D CA 0.803 54.823 54.000 0.033 0.000 0.842 145 D CB 0.004 40.809 40.800 0.009 0.000 0.948 145 D HN 0.084 nan 8.370 nan 0.000 0.472 146 V N 0.747 120.678 119.914 0.027 0.000 2.302 146 V HA -0.154 3.966 4.120 -0.001 0.000 0.243 146 V C 2.422 178.573 176.094 0.094 0.000 1.036 146 V CA 1.208 63.537 62.300 0.049 0.000 1.020 146 V CB -0.387 31.438 31.823 0.003 0.000 0.657 146 V HN 0.025 nan 8.190 nan 0.000 0.453 147 E N 1.130 121.358 120.200 0.048 0.000 2.097 147 E HA -0.285 4.065 4.350 -0.001 0.000 0.196 147 E C 2.015 178.640 176.600 0.041 0.000 1.000 147 E CA 1.954 58.374 56.400 0.033 0.000 0.804 147 E CB -0.331 29.378 29.700 0.014 0.000 0.740 147 E HN 0.490 nan 8.360 nan 0.000 0.454 148 K N -0.402 120.033 120.400 0.058 0.000 1.991 148 K HA -0.154 4.166 4.320 -0.001 0.000 0.212 148 K C 2.044 178.688 176.600 0.074 0.000 1.049 148 K CA 1.756 58.077 56.287 0.056 0.000 0.932 148 K CB -1.130 31.411 32.500 0.069 0.000 0.717 148 K HN 0.233 nan 8.250 nan 0.000 0.441 149 F N 1.748 121.670 119.950 -0.048 0.000 2.091 149 F HA -0.255 4.272 4.527 -0.001 0.000 0.299 149 F C 2.110 177.858 175.800 -0.087 0.000 1.103 149 F CA 2.058 60.010 58.000 -0.081 0.000 1.228 149 F CB -0.255 38.696 39.000 -0.081 0.000 0.984 149 F HN 0.238 nan 8.300 nan 0.000 0.477 150 Q N -0.395 119.445 119.800 0.066 0.000 2.079 150 Q HA -0.184 4.156 4.340 -0.001 0.000 0.200 150 Q C 1.923 177.844 176.000 -0.132 0.000 0.974 150 Q CA 1.342 57.108 55.803 -0.061 0.000 0.840 150 Q CB -0.346 28.394 28.738 0.003 0.000 0.898 150 Q HN 0.406 nan 8.270 nan 0.000 0.430 151 N N 1.004 119.655 118.700 -0.082 0.000 2.149 151 N HA -0.147 4.592 4.740 -0.001 0.000 0.188 151 N C 1.176 176.613 175.510 -0.122 0.000 1.019 151 N CA 1.262 54.260 53.050 -0.086 0.000 0.857 151 N CB -0.263 38.194 38.487 -0.049 0.000 0.997 151 N HN 0.233 nan 8.380 nan 0.000 0.426 152 D N 0.942 121.246 120.400 -0.159 0.000 2.077 152 D HA -0.065 4.574 4.640 -0.001 0.000 0.193 152 D C 2.218 178.372 176.300 -0.242 0.000 0.989 152 D CA 0.503 54.388 54.000 -0.192 0.000 0.831 152 D CB -0.585 40.077 40.800 -0.231 0.000 0.979 152 D HN 0.138 nan 8.370 nan 0.000 0.449 153 L N 0.852 121.849 121.223 -0.377 0.000 2.064 153 L HA -0.250 4.090 4.340 -0.001 0.000 0.216 153 L C 2.376 179.119 176.870 -0.212 0.000 1.077 153 L CA 1.745 56.386 54.840 -0.331 0.000 0.766 153 L CB -1.194 40.627 42.059 -0.397 0.000 0.890 153 L HN 0.119 nan 8.230 nan 0.000 0.435 154 T N -0.484 113.950 114.554 -0.200 0.000 2.929 154 T HA -0.169 4.181 4.350 -0.001 0.000 0.271 154 T C 1.536 176.174 174.700 -0.104 0.000 1.085 154 T CA 1.499 63.505 62.100 -0.156 0.000 1.125 154 T CB -0.221 68.562 68.868 -0.142 0.000 0.874 154 T HN 0.549 nan 8.240 nan 0.000 0.494 155 K N 0.998 121.338 120.400 -0.100 0.000 2.374 155 K HA 0.285 4.604 4.320 -0.001 0.000 0.196 155 K C 1.577 178.143 176.600 -0.057 0.000 1.023 155 K CA 0.058 56.304 56.287 -0.069 0.000 1.103 155 K CB -0.171 32.291 32.500 -0.063 0.000 0.848 155 K HN 0.245 nan 8.250 nan 0.000 0.528 156 L N 0.834 122.018 121.223 -0.066 0.000 2.395 156 L HA 0.127 4.467 4.340 -0.001 0.000 0.218 156 L C 0.978 177.838 176.870 -0.018 0.000 1.130 156 L CA 0.323 55.136 54.840 -0.046 0.000 0.826 156 L CB 0.039 42.065 42.059 -0.055 0.000 0.941 156 L HN 0.392 nan 8.230 nan 0.000 0.451 157 A N -1.510 121.305 122.820 -0.009 0.000 2.515 157 A HA 0.370 4.690 4.320 -0.001 0.000 0.299 157 A C -0.637 176.955 177.584 0.015 0.000 1.179 157 A CA -0.552 51.492 52.037 0.012 0.000 0.656 157 A CB 0.615 19.636 19.000 0.035 0.000 1.306 157 A HN -0.037 nan 8.150 nan 0.000 0.459 158 D N -0.907 119.507 120.400 0.024 0.000 2.338 158 D HA 0.253 4.893 4.640 -0.001 0.000 0.208 158 D C 0.307 176.630 176.300 0.039 0.000 0.997 158 D CA 1.191 55.204 54.000 0.023 0.000 0.880 158 D CB 0.706 41.516 40.800 0.017 0.000 0.980 158 D HN 0.236 nan 8.370 nan 0.000 0.509 159 V N 0.424 120.373 119.914 0.059 0.000 3.102 159 V HA 0.440 4.560 4.120 -0.001 0.000 0.312 159 V C -1.345 174.839 176.094 0.150 0.000 1.135 159 V CA -1.071 61.276 62.300 0.079 0.000 1.022 159 V CB 2.973 34.823 31.823 0.044 0.000 1.056 159 V HN -0.088 nan 8.190 nan 0.000 0.436 160 F N 3.544 123.479 119.950 -0.026 0.000 2.518 160 F HA 0.754 5.280 4.527 -0.001 0.000 0.323 160 F C -0.954 174.827 175.800 -0.032 0.000 1.129 160 F CA -0.868 57.114 58.000 -0.030 0.000 0.920 160 F CB 1.208 40.188 39.000 -0.032 0.000 1.160 160 F HN 0.224 nan 8.300 nan 0.000 0.440 161 I N 5.432 125.580 120.570 -0.702 0.000 2.465 161 I HA 0.296 4.465 4.170 -0.001 0.000 0.291 161 I C -0.952 174.620 176.117 -0.909 0.000 1.014 161 I CA -0.727 60.202 61.300 -0.619 0.000 1.093 161 I CB 1.727 39.534 38.000 -0.322 0.000 1.267 161 I HN 0.529 nan 8.210 nan 0.000 0.431 162 N N 4.640 122.937 118.700 -0.673 0.000 2.476 162 N HA 0.226 4.966 4.740 -0.001 0.000 0.257 162 N C -0.833 174.567 175.510 -0.183 0.000 0.970 162 N CA -0.104 52.684 53.050 -0.437 0.000 0.938 162 N CB 1.415 39.768 38.487 -0.223 0.000 1.144 162 N HN 0.435 nan 8.380 nan 0.000 0.500 163 D N 2.412 122.736 120.400 -0.127 0.000 2.891 163 D HA 0.351 4.991 4.640 -0.001 0.000 0.312 163 D C -0.785 175.531 176.300 0.027 0.000 1.354 163 D CA -0.091 53.889 54.000 -0.033 0.000 0.838 163 D CB 0.199 40.978 40.800 -0.035 0.000 1.117 163 D HN 0.543 nan 8.370 nan 0.000 0.473 164 A N 0.661 123.516 122.820 0.058 0.000 3.297 164 A HA 0.171 4.490 4.320 -0.001 0.000 0.304 164 A C 0.668 178.354 177.584 0.170 0.000 0.963 164 A CA -0.596 51.503 52.037 0.104 0.000 0.935 164 A CB -0.777 18.262 19.000 0.065 0.000 1.093 164 A HN 0.259 nan 8.150 nan 0.000 0.480 165 F N 0.949 120.935 119.950 0.059 0.000 2.307 165 F HA -0.027 4.499 4.527 -0.001 0.000 0.301 165 F C 1.808 177.664 175.800 0.092 0.000 1.076 165 F CA 1.975 60.019 58.000 0.073 0.000 1.383 165 F CB 0.137 39.196 39.000 0.098 0.000 1.055 165 F HN 0.404 nan 8.300 nan 0.000 0.526 166 G N -1.103 107.830 108.800 0.220 0.000 2.471 166 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.219 166 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.219 166 G C 1.344 176.296 174.900 0.086 0.000 1.125 166 G CA 1.263 46.437 45.100 0.123 0.000 0.775 166 G HN 0.399 nan 8.290 nan 0.000 0.548 167 T N 0.314 114.904 114.554 0.060 0.000 3.044 167 T HA 0.421 4.771 4.350 -0.001 0.000 0.260 167 T C 2.321 176.938 174.700 -0.137 0.000 1.019 167 T CA 0.380 62.468 62.100 -0.021 0.000 0.921 167 T CB 0.569 69.388 68.868 -0.082 0.000 1.053 167 T HN 0.284 nan 8.240 nan 0.000 0.533 168 A N 2.102 124.851 122.820 -0.119 0.000 2.131 168 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 168 A C 1.971 179.462 177.584 -0.156 0.000 1.158 168 A CA 1.483 53.422 52.037 -0.163 0.000 0.665 168 A CB -0.642 18.213 19.000 -0.242 0.000 0.795 168 A HN 0.747 nan 8.150 nan 0.000 0.460 169 H N -1.257 117.630 119.070 -0.304 0.000 2.551 169 H HA 0.183 4.739 4.556 -0.000 0.000 0.266 169 H C 0.192 175.405 175.328 -0.192 0.000 0.964 169 H CA 0.133 56.041 56.048 -0.234 0.000 1.180 169 H CB -0.189 29.438 29.762 -0.225 0.000 1.408 169 H HN 0.236 nan 8.280 nan 0.000 0.563 170 R N 1.141 121.141 120.500 -0.832 0.000 2.297 170 R HA 0.473 4.813 4.340 -0.001 0.000 0.308 170 R C -0.295 175.764 176.300 -0.401 0.000 1.029 170 R CA -0.013 55.652 56.100 -0.725 0.000 0.929 170 R CB 1.362 30.951 30.300 -1.185 0.000 1.046 170 R HN 0.261 nan 8.270 nan 0.000 0.461 171 A N 4.590 127.330 122.820 -0.133 0.000 3.168 171 A HA 0.164 4.483 4.320 -0.001 0.000 0.260 171 A C 0.000 177.654 177.584 0.116 0.000 1.598 171 A CA -0.310 51.711 52.037 -0.027 0.000 1.285 171 A CB -0.613 18.380 19.000 -0.012 0.000 1.149 171 A HN 0.730 nan 8.150 nan 0.000 0.630 172 H N -0.755 118.258 119.070 -0.096 0.000 2.344 172 H HA 0.213 4.769 4.556 -0.000 0.000 0.333 172 H C 1.187 176.500 175.328 -0.025 0.000 1.607 172 H CA -0.458 55.548 56.048 -0.070 0.000 1.455 172 H CB 0.736 30.443 29.762 -0.091 0.000 1.716 172 H HN 0.422 nan 8.280 nan 0.000 0.646 173 S N 0.100 115.900 115.700 0.168 0.000 2.383 173 S HA -0.098 4.372 4.470 -0.001 0.000 0.227 173 S C 0.966 175.633 174.600 0.111 0.000 1.026 173 S CA 0.996 59.291 58.200 0.158 0.000 0.981 173 S CB -0.093 63.301 63.200 0.324 0.000 0.818 173 S HN 0.622 nan 8.310 nan 0.000 0.472 177 G N 0.054 108.779 108.800 -0.125 0.000 2.608 177 G HA2 0.177 4.136 3.960 -0.001 0.000 0.210 177 G HA3 0.177 4.136 3.960 -0.001 0.000 0.210 177 G C 0.570 175.334 174.900 -0.226 0.000 1.139 177 G CA 0.373 45.395 45.100 -0.130 0.000 0.812 177 G HN 0.319 nan 8.290 nan 0.000 0.529 178 V N 2.593 122.266 119.914 -0.403 0.000 2.403 178 V HA 0.135 4.255 4.120 -0.001 0.000 0.265 178 V C -0.124 175.721 176.094 -0.414 0.000 1.034 178 V CA 0.298 62.275 62.300 -0.538 0.000 1.036 178 V CB 0.481 31.605 31.823 -1.165 0.000 1.032 178 V HN 0.213 nan 8.190 nan 0.000 0.478 179 K N 7.253 127.507 120.400 -0.243 0.000 2.459 179 K HA 0.487 4.807 4.320 -0.001 0.000 0.218 179 K C -0.788 175.749 176.600 -0.106 0.000 1.067 179 K CA -0.274 55.922 56.287 -0.153 0.000 1.045 179 K CB 0.935 33.371 32.500 -0.106 0.000 1.623 179 K HN 0.479 nan 8.250 nan 0.000 0.509 180 L N 0.317 121.487 121.223 -0.089 0.000 2.335 180 L HA 0.329 4.669 4.340 -0.001 0.000 0.268 180 L C 1.265 178.133 176.870 -0.003 0.000 1.016 180 L CA -0.830 53.992 54.840 -0.030 0.000 0.805 180 L CB 0.730 42.792 42.059 0.005 0.000 1.311 180 L HN 0.285 nan 8.230 nan 0.000 0.456 181 N N -1.129 117.575 118.700 0.007 0.000 2.457 181 N HA 0.026 4.765 4.740 -0.001 0.000 0.180 181 N C -0.592 174.934 175.510 0.026 0.000 1.050 181 N CA 0.387 53.444 53.050 0.012 0.000 0.906 181 N CB 0.369 38.861 38.487 0.008 0.000 0.968 181 N HN 0.215 nan 8.380 nan 0.000 0.445 182 V N 0.787 120.726 119.914 0.043 0.000 2.483 182 V HA 0.382 4.502 4.120 -0.001 0.000 0.297 182 V C -0.711 175.444 176.094 0.101 0.000 1.027 182 V CA -0.727 61.605 62.300 0.052 0.000 0.855 182 V CB 1.807 33.652 31.823 0.037 0.000 0.995 182 V HN -0.001 nan 8.190 nan 0.000 0.424 183 K N 3.818 124.281 120.400 0.106 0.000 2.756 183 K HA 0.711 5.031 4.320 -0.001 0.000 0.218 183 K C -0.417 176.227 176.600 0.074 0.000 1.057 183 K CA -0.154 56.248 56.287 0.191 0.000 1.056 183 K CB 2.064 34.738 32.500 0.290 0.000 1.235 183 K HN 0.782 nan 8.250 nan 0.000 0.547 184 A N 1.126 123.935 122.820 -0.018 0.000 2.269 184 A HA 0.625 4.944 4.320 -0.001 0.000 0.319 184 A C 0.132 177.639 177.584 -0.128 0.000 1.110 184 A CA -0.596 51.399 52.037 -0.070 0.000 0.847 184 A CB 0.773 19.717 19.000 -0.094 0.000 1.161 184 A HN 0.563 nan 8.150 nan 0.000 0.497 185 S N 0.455 116.083 115.700 -0.119 0.000 2.565 185 S HA 0.544 5.014 4.470 -0.001 0.000 0.276 185 S C 0.570 175.044 174.600 -0.211 0.000 1.326 185 S CA -0.065 58.059 58.200 -0.127 0.000 1.045 185 S CB 0.797 63.954 63.200 -0.072 0.000 0.918 185 S HN 1.420 nan 8.310 nan 0.000 0.505 186 G N 0.972 109.657 108.800 -0.192 0.000 2.616 186 G HA2 0.422 4.381 3.960 -0.001 0.000 0.268 186 G HA3 0.422 4.381 3.960 -0.001 0.000 0.268 186 G C 0.221 174.996 174.900 -0.207 0.000 1.213 186 G CA -0.918 44.048 45.100 -0.223 0.000 0.926 186 G HN 0.718 nan 8.290 nan 0.000 0.523 187 F N -0.263 119.663 119.950 -0.039 0.000 2.095 187 F HA -0.029 4.498 4.527 -0.001 0.000 0.298 187 F C 1.932 177.729 175.800 -0.006 0.000 1.104 187 F CA 0.518 58.500 58.000 -0.031 0.000 1.232 187 F CB -0.350 38.633 39.000 -0.028 0.000 0.987 187 F HN 0.089 nan 8.300 nan 0.000 0.475 191 K N 1.274 121.705 120.400 0.051 0.000 2.103 191 K HA -0.026 4.293 4.320 -0.001 0.000 0.204 191 K C 1.454 177.999 176.600 -0.091 0.000 1.052 191 K CA 1.271 57.603 56.287 0.075 0.000 0.945 191 K CB 0.187 32.782 32.500 0.159 0.000 0.722 191 K HN 0.190 nan 8.250 nan 0.000 0.443 192 E N 0.943 121.025 120.200 -0.197 0.000 2.031 192 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 192 E C 2.178 178.610 176.600 -0.281 0.000 0.994 192 E CA 0.983 57.085 56.400 -0.497 0.000 0.800 192 E CB -0.187 29.037 29.700 -0.794 0.000 0.752 192 E HN 0.291 nan 8.360 nan 0.000 0.447 193 L N 0.814 121.963 121.223 -0.124 0.000 1.994 193 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 193 L C 2.756 179.613 176.870 -0.022 0.000 1.071 193 L CA 1.405 56.252 54.840 0.011 0.000 0.745 193 L CB -0.583 41.497 42.059 0.036 0.000 0.892 193 L HN 0.200 nan 8.230 nan 0.000 0.431 194 E N -0.183 119.969 120.200 -0.081 0.000 2.097 194 E HA -0.275 4.075 4.350 -0.001 0.000 0.196 194 E C 2.147 178.566 176.600 -0.303 0.000 1.000 194 E CA 1.778 58.081 56.400 -0.161 0.000 0.804 194 E CB -0.130 29.470 29.700 -0.166 0.000 0.740 194 E HN 0.473 nan 8.360 nan 0.000 0.454 195 Y N -1.206 118.947 120.300 -0.245 0.000 2.337 195 Y HA -0.028 4.522 4.550 -0.001 0.000 0.293 195 Y C 1.832 177.591 175.900 -0.234 0.000 1.123 195 Y CA 0.907 58.829 58.100 -0.297 0.000 1.201 195 Y CB -0.008 38.135 38.460 -0.529 0.000 1.011 195 Y HN 0.075 nan 8.280 nan 0.000 0.545 196 F N -1.565 118.334 119.950 -0.085 0.000 2.234 196 F HA -0.179 4.348 4.527 -0.001 0.000 0.296 196 F C 2.696 178.485 175.800 -0.018 0.000 1.089 196 F CA 1.081 59.067 58.000 -0.023 0.000 1.343 196 F CB -0.329 38.664 39.000 -0.011 0.000 1.040 196 F HN -0.057 nan 8.300 nan 0.000 0.498 197 S N 0.377 116.161 115.700 0.141 0.000 2.370 197 S HA -0.216 4.253 4.470 -0.001 0.000 0.226 197 S C 2.044 176.657 174.600 0.020 0.000 1.033 197 S CA 1.497 59.734 58.200 0.062 0.000 1.011 197 S CB -0.209 62.995 63.200 0.008 0.000 0.852 197 S HN 0.310 nan 8.310 nan 0.000 0.457 198 K N 0.719 121.092 120.400 -0.045 0.000 2.002 198 K HA 0.035 4.354 4.320 -0.001 0.000 0.209 198 K C 2.353 178.956 176.600 0.004 0.000 1.048 198 K CA 1.324 57.575 56.287 -0.061 0.000 0.930 198 K CB -0.414 31.993 32.500 -0.155 0.000 0.714 198 K HN 0.451 nan 8.250 nan 0.000 0.438 199 A N 0.398 123.243 122.820 0.041 0.000 2.167 199 A HA 0.017 4.337 4.320 -0.001 0.000 0.214 199 A C 1.794 179.438 177.584 0.101 0.000 1.151 199 A CA 0.962 53.044 52.037 0.076 0.000 0.735 199 A CB -0.132 18.925 19.000 0.095 0.000 0.802 199 A HN 0.161 nan 8.150 nan 0.000 0.467 200 L N -2.644 118.647 121.223 0.113 0.000 2.624 200 L HA 0.157 4.497 4.340 -0.001 0.000 0.222 200 L C 2.214 179.129 176.870 0.074 0.000 1.046 200 L CA 0.348 55.253 54.840 0.108 0.000 0.872 200 L CB -0.117 42.025 42.059 0.139 0.000 1.190 200 L HN 0.241 nan 8.230 nan 0.000 0.487 201 E N 1.016 121.254 120.200 0.064 0.000 1.997 201 E HA -0.137 4.213 4.350 -0.001 0.000 0.196 201 E C 0.572 177.192 176.600 0.034 0.000 0.990 201 E CA 1.049 57.478 56.400 0.048 0.000 0.845 201 E CB 0.165 29.888 29.700 0.039 0.000 0.795 201 E HN 0.143 nan 8.360 nan 0.000 0.479 202 N N 0.583 119.296 118.700 0.022 0.000 2.851 202 N HA 0.238 4.978 4.740 -0.001 0.000 0.248 202 N C -2.701 172.816 175.510 0.012 0.000 1.221 202 N CA -1.561 51.498 53.050 0.015 0.000 0.847 202 N CB 0.903 39.394 38.487 0.007 0.000 1.150 202 N HN -0.084 nan 8.380 nan 0.000 0.507 203 P HA 0.026 nan 4.420 nan 0.000 0.281 203 P C -1.041 176.266 177.300 0.012 0.000 1.274 203 P CA 0.148 63.260 63.100 0.020 0.000 0.794 203 P CB 0.301 32.018 31.700 0.030 0.000 1.201 204 Q N -1.108 118.699 119.800 0.012 0.000 2.891 204 Q HA 0.366 4.705 4.340 -0.001 0.000 0.242 204 Q C -0.614 175.392 176.000 0.010 0.000 0.959 204 Q CA -0.949 54.858 55.803 0.008 0.000 0.707 204 Q CB 0.878 29.618 28.738 0.004 0.000 1.283 204 Q HN 0.157 nan 8.270 nan 0.000 0.480 205 R N 1.733 122.241 120.500 0.013 0.000 2.758 205 R HA 0.147 4.486 4.340 -0.001 0.000 0.263 205 R C -2.094 174.212 176.300 0.010 0.000 1.010 205 R CA -1.141 54.968 56.100 0.014 0.000 1.114 205 R CB -0.525 29.785 30.300 0.017 0.000 0.985 205 R HN 0.468 nan 8.270 nan 0.000 0.439 206 P HA 0.077 nan 4.420 nan 0.000 0.271 206 P C -0.409 176.900 177.300 0.013 0.000 1.216 206 P CA -0.117 62.992 63.100 0.015 0.000 0.776 206 P CB 0.818 32.526 31.700 0.014 0.000 0.881 207 L N 5.446 126.683 121.223 0.023 0.000 2.294 207 L HA 0.399 4.739 4.340 -0.001 0.000 0.283 207 L C -0.944 175.943 176.870 0.030 0.000 1.015 207 L CA -0.794 54.062 54.840 0.027 0.000 0.831 207 L CB 1.048 43.129 42.059 0.036 0.000 1.217 207 L HN 0.313 nan 8.230 nan 0.000 0.420 208 L N 5.184 126.416 121.223 0.015 0.000 2.346 208 L HA 0.795 5.135 4.340 -0.001 0.000 0.276 208 L C -0.980 175.895 176.870 0.009 0.000 1.006 208 L CA -0.228 54.616 54.840 0.007 0.000 0.817 208 L CB 1.844 43.880 42.059 -0.038 0.000 1.272 208 L HN 0.727 nan 8.230 nan 0.000 0.421 209 A N 6.014 128.849 122.820 0.025 0.000 2.342 209 A HA 0.712 5.031 4.320 -0.001 0.000 0.323 209 A C -0.718 176.873 177.584 0.012 0.000 1.125 209 A CA -0.620 51.442 52.037 0.043 0.000 0.785 209 A CB 1.032 20.076 19.000 0.075 0.000 1.221 209 A HN 0.728 nan 8.150 nan 0.000 0.463 210 I N 3.358 123.929 120.570 0.002 0.000 2.330 210 I HA 0.318 4.488 4.170 -0.001 0.000 0.289 210 I C -0.661 175.523 176.117 0.111 0.000 1.001 210 I CA -0.137 61.127 61.300 -0.059 0.000 1.193 210 I CB 1.041 38.819 38.000 -0.371 0.000 1.345 210 I HN 0.498 nan 8.210 nan 0.000 0.461 211 L N 5.597 126.873 121.223 0.088 0.000 2.333 211 L HA 0.905 5.245 4.340 -0.001 0.000 0.269 211 L C 0.267 177.215 176.870 0.130 0.000 1.010 211 L CA -0.542 54.375 54.840 0.128 0.000 0.818 211 L CB 2.128 44.246 42.059 0.098 0.000 1.306 211 L HN 0.707 nan 8.230 nan 0.000 0.430 212 G N -0.352 108.533 108.800 0.143 0.000 2.550 212 G HA2 0.657 4.616 3.960 -0.001 0.000 0.293 212 G HA3 0.657 4.616 3.960 -0.001 0.000 0.293 212 G C -0.966 174.006 174.900 0.121 0.000 1.402 212 G CA -0.077 45.105 45.100 0.137 0.000 0.784 212 G HN 0.987 nan 8.290 nan 0.000 0.482 213 G N -2.056 106.819 108.800 0.125 0.000 2.484 213 G HA2 0.468 4.428 3.960 -0.001 0.000 0.685 213 G HA3 0.468 4.428 3.960 -0.001 0.000 0.685 213 G C 0.823 175.799 174.900 0.126 0.000 1.294 213 G CA 0.708 45.880 45.100 0.120 0.000 0.879 213 G HN 2.047 nan 8.290 nan 0.000 0.646 214 A N 0.623 123.519 122.820 0.127 0.000 1.883 214 A HA 0.124 4.443 4.320 -0.001 0.000 0.217 214 A C 1.446 179.088 177.584 0.097 0.000 1.186 214 A CA 2.110 54.222 52.037 0.125 0.000 0.624 214 A CB -0.259 18.817 19.000 0.127 0.000 0.822 214 A HN 0.718 nan 8.150 nan 0.000 0.444 215 K N -0.840 119.607 120.400 0.077 0.000 2.174 215 K HA 0.391 4.711 4.320 -0.001 0.000 0.275 215 K C 0.471 177.101 176.600 0.050 0.000 1.015 215 K CA 0.093 56.408 56.287 0.046 0.000 0.933 215 K CB 2.010 34.529 32.500 0.033 0.000 1.025 215 K HN 0.057 nan 8.250 nan 0.000 0.463 216 V N 1.525 121.446 119.914 0.012 0.000 3.570 216 V HA -0.107 4.013 4.120 -0.001 0.000 0.257 216 V C 1.611 177.699 176.094 -0.010 0.000 1.272 216 V CA 1.350 63.664 62.300 0.023 0.000 1.079 216 V CB 0.395 32.194 31.823 -0.041 0.000 0.829 216 V HN 0.888 nan 8.190 nan 0.000 0.454 217 S N 0.963 116.640 115.700 -0.040 0.000 2.507 217 S HA -0.115 4.355 4.470 -0.001 0.000 0.235 217 S C 1.179 175.773 174.600 -0.010 0.000 0.988 217 S CA 1.093 59.269 58.200 -0.040 0.000 0.944 217 S CB -0.378 62.789 63.200 -0.055 0.000 0.762 217 S HN 0.858 nan 8.310 nan 0.000 0.526 218 D N -0.004 120.401 120.400 0.009 0.000 2.571 218 D HA 0.222 4.862 4.640 -0.001 0.000 0.239 218 D C 0.431 176.750 176.300 0.031 0.000 1.267 218 D CA -0.379 53.632 54.000 0.018 0.000 0.823 218 D CB -0.128 40.685 40.800 0.021 0.000 1.056 218 D HN 0.360 nan 8.370 nan 0.000 0.494 219 K N 0.144 120.567 120.400 0.039 0.000 2.533 219 K HA 0.329 4.649 4.320 -0.001 0.000 0.202 219 K C 1.494 178.129 176.600 0.058 0.000 1.096 219 K CA -0.174 56.146 56.287 0.055 0.000 1.056 219 K CB 1.045 33.593 32.500 0.079 0.000 0.890 219 K HN -0.003 nan 8.250 nan 0.000 0.552 220 I N 1.334 121.929 120.570 0.041 0.000 2.091 220 I HA -0.371 3.798 4.170 -0.001 0.000 0.239 220 I C 2.576 178.719 176.117 0.043 0.000 1.061 220 I CA 1.662 62.986 61.300 0.039 0.000 1.317 220 I CB -0.218 37.794 38.000 0.018 0.000 1.031 220 I HN 0.323 nan 8.210 nan 0.000 0.401 221 Q N 0.574 120.395 119.800 0.034 0.000 2.119 221 Q HA -0.193 4.146 4.340 -0.001 0.000 0.201 221 Q C 2.370 178.393 176.000 0.039 0.000 0.972 221 Q CA 1.114 56.937 55.803 0.032 0.000 0.847 221 Q CB 0.049 28.801 28.738 0.024 0.000 0.903 221 Q HN 0.499 nan 8.270 nan 0.000 0.433 222 L N 0.887 122.136 121.223 0.044 0.000 1.970 222 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 222 L C 2.132 179.040 176.870 0.063 0.000 1.071 222 L CA 1.784 56.655 54.840 0.051 0.000 0.751 222 L CB -0.823 41.270 42.059 0.056 0.000 0.889 222 L HN 0.344 nan 8.230 nan 0.000 0.432 223 I N 0.171 120.786 120.570 0.075 0.000 2.194 223 I HA -0.345 3.825 4.170 -0.001 0.000 0.246 223 I C 2.673 178.834 176.117 0.073 0.000 1.093 223 I CA 1.196 62.547 61.300 0.086 0.000 1.355 223 I CB -0.498 37.573 38.000 0.118 0.000 1.046 223 I HN 0.293 nan 8.210 nan 0.000 0.413 224 K N 0.595 121.033 120.400 0.064 0.000 2.026 224 K HA -0.206 4.114 4.320 -0.001 0.000 0.208 224 K C 1.851 178.479 176.600 0.047 0.000 1.048 224 K CA 1.570 57.889 56.287 0.053 0.000 0.929 224 K CB -0.906 31.621 32.500 0.044 0.000 0.713 224 K HN 0.290 nan 8.250 nan 0.000 0.439 225 N N 1.511 120.238 118.700 0.045 0.000 2.039 225 N HA -0.129 4.611 4.740 -0.001 0.000 0.193 225 N C 1.886 177.425 175.510 0.048 0.000 1.044 225 N CA 1.343 54.419 53.050 0.042 0.000 0.847 225 N CB -0.450 38.060 38.487 0.038 0.000 1.030 225 N HN 0.079 nan 8.380 nan 0.000 0.422 226 L N 0.310 121.567 121.223 0.056 0.000 2.189 226 L HA -0.123 4.217 4.340 -0.001 0.000 0.214 226 L C 2.079 178.983 176.870 0.056 0.000 1.097 226 L CA 0.557 55.435 54.840 0.063 0.000 0.764 226 L CB -0.409 41.694 42.059 0.073 0.000 0.900 226 L HN 0.259 nan 8.230 nan 0.000 0.436 227 L N -0.345 120.910 121.223 0.052 0.000 2.633 227 L HA -0.165 4.175 4.340 -0.001 0.000 0.235 227 L C 1.556 178.450 176.870 0.040 0.000 1.163 227 L CA 0.425 55.293 54.840 0.046 0.000 0.859 227 L CB -0.348 41.738 42.059 0.046 0.000 0.973 227 L HN 0.326 nan 8.230 nan 0.000 0.451 228 D N -0.258 120.167 120.400 0.041 0.000 2.369 228 D HA -0.064 4.576 4.640 -0.001 0.000 0.231 228 D C 1.967 178.290 176.300 0.038 0.000 0.967 228 D CA 0.793 54.815 54.000 0.036 0.000 0.905 228 D CB 0.165 40.986 40.800 0.035 0.000 1.044 228 D HN 0.292 nan 8.370 nan 0.000 0.487 229 K N 0.816 121.243 120.400 0.044 0.000 2.356 229 K HA 0.120 4.439 4.320 -0.001 0.000 0.195 229 K C 0.883 177.511 176.600 0.047 0.000 1.037 229 K CA 0.101 56.415 56.287 0.045 0.000 1.014 229 K CB 0.129 32.661 32.500 0.053 0.000 0.815 229 K HN -0.032 nan 8.250 nan 0.000 0.507 230 V N 3.437 123.381 119.914 0.050 0.000 2.775 230 V HA -0.018 4.101 4.120 -0.001 0.000 0.299 230 V C 0.900 177.023 176.094 0.048 0.000 1.062 230 V CA 0.093 62.424 62.300 0.052 0.000 1.063 230 V CB 1.312 33.169 31.823 0.058 0.000 0.994 230 V HN 0.180 nan 8.190 nan 0.000 0.483 231 D N 2.301 122.732 120.400 0.051 0.000 2.323 231 D HA 0.135 4.775 4.640 -0.001 0.000 0.218 231 D C 0.815 177.163 176.300 0.080 0.000 0.973 231 D CA 0.736 54.768 54.000 0.054 0.000 0.890 231 D CB 0.624 41.453 40.800 0.048 0.000 1.011 231 D HN 0.557 nan 8.370 nan 0.000 0.499 235 I N 5.151 125.715 120.570 -0.010 0.000 2.412 235 I HA 0.845 5.015 4.170 -0.001 0.000 0.296 235 I C 0.556 176.675 176.117 0.002 0.000 0.987 235 I CA -0.239 61.031 61.300 -0.051 0.000 1.180 235 I CB 1.920 39.757 38.000 -0.272 0.000 1.340 235 I HN 0.639 nan 8.210 nan 0.000 0.455 236 G N 2.422 111.253 108.800 0.053 0.000 2.649 236 G HA2 0.562 4.522 3.960 -0.001 0.000 0.290 236 G HA3 0.562 4.522 3.960 -0.001 0.000 0.290 236 G C -0.403 174.548 174.900 0.085 0.000 1.426 236 G CA -0.419 44.726 45.100 0.075 0.000 0.794 236 G HN 0.976 nan 8.290 nan 0.000 0.483 237 G N -0.844 107.996 108.800 0.066 0.000 2.540 237 G HA2 0.520 4.479 3.960 -0.001 0.000 0.260 237 G HA3 0.520 4.479 3.960 -0.001 0.000 0.260 237 G C 1.257 176.219 174.900 0.103 0.000 0.993 237 G CA 1.038 46.197 45.100 0.097 0.000 1.327 237 G HN 2.876 nan 8.290 nan 0.000 0.485 241 Y N 1.923 122.336 120.300 0.190 0.000 2.128 241 Y HA -0.147 4.403 4.550 -0.001 0.000 0.284 241 Y C 2.828 178.853 175.900 0.209 0.000 1.154 241 Y CA 2.286 60.446 58.100 0.100 0.000 1.149 241 Y CB -1.123 37.344 38.460 0.012 0.000 0.976 241 Y HN 0.312 nan 8.280 nan 0.000 0.505 242 T N 0.137 114.918 114.554 0.378 0.000 2.803 242 T HA -0.205 4.145 4.350 -0.001 0.000 0.269 242 T C 1.610 176.424 174.700 0.190 0.000 1.052 242 T CA 1.471 63.732 62.100 0.269 0.000 1.136 242 T CB -0.598 68.215 68.868 -0.092 0.000 0.864 242 T HN 0.180 nan 8.240 nan 0.000 0.467 243 F N 1.235 121.271 119.950 0.144 0.000 2.234 243 F HA 0.057 4.584 4.527 -0.001 0.000 0.296 243 F C 2.348 178.225 175.800 0.127 0.000 1.089 243 F CA 0.707 58.775 58.000 0.113 0.000 1.343 243 F CB -0.030 39.019 39.000 0.081 0.000 1.040 243 F HN -0.073 nan 8.300 nan 0.000 0.498 244 K N 0.163 120.763 120.400 0.334 0.000 2.007 244 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 244 K C 2.079 178.787 176.600 0.180 0.000 1.047 244 K CA 0.769 57.198 56.287 0.237 0.000 0.937 244 K CB -0.671 31.960 32.500 0.219 0.000 0.718 244 K HN 0.006 nan 8.250 nan 0.000 0.438 245 K N 1.450 121.957 120.400 0.178 0.000 2.228 245 K HA -0.112 4.208 4.320 -0.001 0.000 0.205 245 K C 1.882 178.540 176.600 0.097 0.000 1.045 245 K CA 0.997 57.336 56.287 0.087 0.000 0.931 245 K CB -0.018 32.500 32.500 0.030 0.000 0.727 245 K HN -0.024 nan 8.250 nan 0.000 0.458 246 V N -0.037 119.976 119.914 0.165 0.000 3.085 246 V HA -0.016 4.104 4.120 -0.001 0.000 0.245 246 V C 2.151 178.310 176.094 0.108 0.000 1.114 246 V CA 0.435 62.813 62.300 0.130 0.000 1.108 246 V CB 0.106 32.001 31.823 0.120 0.000 0.798 246 V HN 0.118 nan 8.190 nan 0.000 0.471 247 L N 0.432 121.739 121.223 0.140 0.000 2.202 247 L HA 0.113 4.453 4.340 -0.001 0.000 0.205 247 L C 1.570 178.498 176.870 0.097 0.000 1.083 247 L CA 1.010 55.928 54.840 0.128 0.000 0.790 247 L CB -0.103 42.061 42.059 0.176 0.000 0.942 247 L HN 0.419 nan 8.230 nan 0.000 0.452 248 N N -0.756 118.004 118.700 0.100 0.000 2.171 248 N HA 0.057 4.796 4.740 -0.001 0.000 0.212 248 N C -0.166 175.379 175.510 0.058 0.000 1.184 248 N CA -0.038 53.058 53.050 0.077 0.000 0.888 248 N CB 0.241 38.781 38.487 0.089 0.000 1.038 248 N HN 0.161 nan 8.380 nan 0.000 0.517 252 I N 2.756 123.250 120.570 -0.127 0.000 3.226 252 I HA 0.269 4.438 4.170 -0.001 0.000 0.277 252 I C 1.478 177.477 176.117 -0.197 0.000 1.243 252 I CA 1.447 62.634 61.300 -0.190 0.000 1.459 252 I CB -0.333 37.561 38.000 -0.176 0.000 1.093 252 I HN 1.016 nan 8.210 nan 0.000 0.453 253 G N 0.869 109.594 108.800 -0.126 0.000 2.561 253 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.289 253 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.289 253 G C 0.864 175.709 174.900 -0.092 0.000 1.169 253 G CA 0.636 45.688 45.100 -0.080 0.000 0.980 253 G HN 0.423 nan 8.290 nan 0.000 0.550 254 T N -1.457 113.045 114.554 -0.087 0.000 3.186 254 T HA 0.591 4.940 4.350 -0.001 0.000 0.257 254 T C 0.895 175.518 174.700 -0.128 0.000 1.029 254 T CA 1.027 63.077 62.100 -0.084 0.000 0.916 254 T CB -0.044 68.789 68.868 -0.059 0.000 1.041 254 T HN 0.946 nan 8.240 nan 0.000 0.562 255 S N 2.617 118.186 115.700 -0.218 0.000 2.568 255 S HA 0.352 4.822 4.470 -0.001 0.000 0.282 255 S C 0.624 175.155 174.600 -0.116 0.000 1.338 255 S CA -0.795 57.217 58.200 -0.314 0.000 1.045 255 S CB 0.081 62.856 63.200 -0.708 0.000 0.873 255 S HN 0.647 nan 8.310 nan 0.000 0.516 256 L N 1.696 122.886 121.223 -0.054 0.000 2.534 256 L HA 0.394 4.734 4.340 -0.001 0.000 0.271 256 L C -0.336 176.639 176.870 0.176 0.000 1.178 256 L CA -0.175 54.708 54.840 0.071 0.000 0.907 256 L CB -0.575 41.531 42.059 0.080 0.000 1.164 256 L HN 0.425 nan 8.230 nan 0.000 0.482 257 F N 3.365 123.319 119.950 0.007 0.000 2.426 257 F HA 0.315 4.842 4.527 -0.000 0.000 0.348 257 F C 0.154 175.963 175.800 0.015 0.000 1.124 257 F CA -0.914 57.096 58.000 0.016 0.000 1.008 257 F CB 1.130 40.127 39.000 -0.005 0.000 1.139 257 F HN 0.546 nan 8.300 nan 0.000 0.452 258 D N 5.817 125.865 120.400 -0.587 0.000 2.453 258 D HA 0.064 4.703 4.640 -0.001 0.000 0.223 258 D C 0.865 176.739 176.300 -0.709 0.000 1.183 258 D CA 0.240 53.958 54.000 -0.470 0.000 0.933 258 D CB 0.539 41.162 40.800 -0.295 0.000 1.038 258 D HN 0.752 nan 8.370 nan 0.000 0.513 259 E N 1.864 121.776 120.200 -0.479 0.000 2.118 259 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 259 E C 1.815 178.297 176.600 -0.197 0.000 0.992 259 E CA 1.131 57.363 56.400 -0.280 0.000 0.804 259 E CB 0.110 29.803 29.700 -0.011 0.000 0.741 259 E HN 0.520 nan 8.360 nan 0.000 0.458 260 A N 1.251 123.972 122.820 -0.164 0.000 1.930 260 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 260 A C 2.410 179.910 177.584 -0.140 0.000 1.175 260 A CA 1.641 53.610 52.037 -0.113 0.000 0.627 260 A CB -0.837 18.116 19.000 -0.079 0.000 0.815 260 A HN 0.355 nan 8.150 nan 0.000 0.443 261 G N -0.318 108.359 108.800 -0.205 0.000 2.426 261 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.214 261 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.214 261 G C 1.836 176.577 174.900 -0.266 0.000 1.156 261 G CA 1.285 46.257 45.100 -0.213 0.000 0.802 261 G HN 0.790 nan 8.290 nan 0.000 0.534 262 S N 1.330 116.825 115.700 -0.342 0.000 2.413 262 S HA -0.196 4.273 4.470 -0.001 0.000 0.237 262 S C 2.136 176.652 174.600 -0.141 0.000 1.044 262 S CA 1.492 59.534 58.200 -0.263 0.000 1.024 262 S CB -0.247 62.832 63.200 -0.202 0.000 0.829 262 S HN 0.216 nan 8.310 nan 0.000 0.475 263 K N 1.575 121.905 120.400 -0.116 0.000 2.063 263 K HA 0.010 4.329 4.320 -0.001 0.000 0.208 263 K C 1.983 178.545 176.600 -0.064 0.000 1.048 263 K CA 1.430 57.678 56.287 -0.064 0.000 0.928 263 K CB -0.549 31.920 32.500 -0.051 0.000 0.713 263 K HN 0.726 nan 8.250 nan 0.000 0.442 264 I N -0.789 119.726 120.570 -0.092 0.000 3.941 264 I HA 0.020 4.190 4.170 -0.001 0.000 0.335 264 I C 1.606 177.672 176.117 -0.086 0.000 1.402 264 I CA 0.212 61.472 61.300 -0.067 0.000 1.112 264 I CB -1.296 36.678 38.000 -0.044 0.000 1.043 264 I HN -0.215 nan 8.210 nan 0.000 0.395 265 V N 0.563 120.369 119.914 -0.179 0.000 2.490 265 V HA 0.028 4.148 4.120 -0.001 0.000 0.250 265 V C 2.329 178.424 176.094 0.002 0.000 1.061 265 V CA 1.986 64.140 62.300 -0.243 0.000 1.064 265 V CB -1.654 29.852 31.823 -0.529 0.000 0.670 265 V HN 0.350 nan 8.190 nan 0.000 0.461 266 G N -0.632 108.170 108.800 0.003 0.000 2.408 266 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.215 266 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.215 266 G C 1.463 176.392 174.900 0.048 0.000 1.156 266 G CA 0.683 45.810 45.100 0.045 0.000 0.793 266 G HN 0.602 nan 8.290 nan 0.000 0.535 267 E N -0.186 120.031 120.200 0.029 0.000 2.058 267 E HA -0.087 4.262 4.350 -0.001 0.000 0.194 267 E C 1.151 177.783 176.600 0.053 0.000 0.997 267 E CA 0.188 56.607 56.400 0.031 0.000 0.801 267 E CB -0.141 29.570 29.700 0.017 0.000 0.746 267 E HN 0.396 nan 8.360 nan 0.000 0.450 271 K N 1.371 121.793 120.400 0.038 0.000 2.209 271 K HA -0.009 4.311 4.320 -0.001 0.000 0.204 271 K C 1.875 178.493 176.600 0.029 0.000 1.048 271 K CA 1.323 57.630 56.287 0.033 0.000 0.940 271 K CB -0.021 32.502 32.500 0.039 0.000 0.729 271 K HN 0.167 nan 8.250 nan 0.000 0.451 272 A N 1.864 124.703 122.820 0.032 0.000 1.828 272 A HA -0.225 4.095 4.320 -0.001 0.000 0.215 272 A C 2.054 179.641 177.584 0.006 0.000 1.203 272 A CA 1.854 53.902 52.037 0.018 0.000 0.614 272 A CB -0.716 18.292 19.000 0.013 0.000 0.844 272 A HN 0.342 nan 8.150 nan 0.000 0.445 273 K N -0.286 120.116 120.400 0.003 0.000 2.044 273 K HA -0.205 4.114 4.320 -0.001 0.000 0.210 273 K C 2.179 178.780 176.600 0.002 0.000 1.049 273 K CA 1.573 57.858 56.287 -0.004 0.000 0.927 273 K CB -0.440 32.060 32.500 0.000 0.000 0.713 273 K HN 0.383 nan 8.250 nan 0.000 0.443 274 A N 1.783 124.609 122.820 0.010 0.000 1.849 274 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 274 A C 1.902 179.492 177.584 0.011 0.000 1.202 274 A CA 1.840 53.884 52.037 0.011 0.000 0.629 274 A CB -0.474 18.535 19.000 0.015 0.000 0.834 274 A HN 0.209 nan 8.150 nan 0.000 0.447 275 K N -0.180 120.228 120.400 0.014 0.000 2.551 275 K HA -0.037 4.282 4.320 -0.001 0.000 0.192 275 K C 0.136 176.743 176.600 0.012 0.000 1.027 275 K CA 0.523 56.819 56.287 0.015 0.000 1.059 275 K CB -0.964 31.548 32.500 0.020 0.000 0.831 275 K HN 0.669 nan 8.250 nan 0.000 0.508 276 N N 0.133 118.837 118.700 0.006 0.000 2.525 276 N HA -0.194 4.546 4.740 -0.001 0.000 0.283 276 N C -1.803 173.709 175.510 0.003 0.000 1.259 276 N CA 0.369 53.419 53.050 0.001 0.000 0.689 276 N CB -1.105 37.384 38.487 0.004 0.000 0.899 276 N HN -0.125 nan 8.380 nan 0.000 0.541 277 V N 3.514 123.424 119.914 -0.007 0.000 2.612 277 V HA 0.283 4.403 4.120 -0.001 0.000 0.301 277 V C 0.241 176.308 176.094 -0.045 0.000 1.059 277 V CA -0.848 61.451 62.300 -0.001 0.000 0.886 277 V CB 1.741 33.573 31.823 0.015 0.000 1.007 277 V HN 0.497 nan 8.190 nan 0.000 0.426 278 Q N 3.560 123.325 119.800 -0.059 0.000 2.361 278 Q HA 0.264 4.604 4.340 -0.001 0.000 0.276 278 Q C 0.319 176.132 176.000 -0.311 0.000 1.022 278 Q CA -0.116 55.530 55.803 -0.262 0.000 0.898 278 Q CB 1.314 29.861 28.738 -0.318 0.000 1.246 278 Q HN 0.566 nan 8.270 nan 0.000 0.410 279 I N 0.610 120.880 120.570 -0.501 0.000 2.947 279 I HA 0.019 4.189 4.170 -0.001 0.000 0.263 279 I C 0.214 176.225 176.117 -0.178 0.000 1.130 279 I CA 0.410 61.539 61.300 -0.284 0.000 1.448 279 I CB -0.280 37.594 38.000 -0.210 0.000 1.222 279 I HN 0.705 nan 8.210 nan 0.000 0.453 280 F N 1.517 121.437 119.950 -0.050 0.000 2.267 280 F HA -0.210 4.316 4.527 -0.001 0.000 0.352 280 F C -0.139 175.626 175.800 -0.059 0.000 1.111 280 F CA -0.194 57.781 58.000 -0.043 0.000 1.207 280 F CB -1.788 37.203 39.000 -0.015 0.000 1.743 280 F HN -0.044 nan 8.300 nan 0.000 0.776 281 L N 4.516 125.771 121.223 0.054 0.000 2.334 281 L HA 0.688 5.027 4.340 -0.001 0.000 0.270 281 L C -1.678 175.208 176.870 0.027 0.000 1.018 281 L CA -2.027 52.824 54.840 0.018 0.000 0.811 281 L CB 1.250 43.303 42.059 -0.010 0.000 1.271 281 L HN 0.096 nan 8.230 nan 0.000 0.443 282 P HA -0.077 nan 4.420 nan 0.000 0.265 282 P C 0.102 177.274 177.300 -0.214 0.000 1.187 282 P CA 0.183 63.190 63.100 -0.154 0.000 0.766 282 P CB 1.276 32.881 31.700 -0.158 0.000 0.820 283 V N 1.066 120.776 119.914 -0.340 0.000 3.661 283 V HA 0.103 4.222 4.120 -0.001 0.000 0.271 283 V C 0.067 175.964 176.094 -0.329 0.000 1.315 283 V CA 0.923 63.094 62.300 -0.216 0.000 1.072 283 V CB -0.217 31.529 31.823 -0.129 0.000 0.830 283 V HN 0.811 nan 8.190 nan 0.000 0.443 284 D N -1.271 118.689 120.400 -0.732 0.000 2.599 284 D HA 0.404 5.044 4.640 -0.001 0.000 0.252 284 D C -1.213 174.494 176.300 -0.990 0.000 1.232 284 D CA -0.469 53.194 54.000 -0.561 0.000 0.819 284 D CB 1.575 42.271 40.800 -0.175 0.000 1.401 284 D HN -0.042 nan 8.370 nan 0.000 0.429 285 F N -1.020 119.077 119.950 0.244 0.000 2.641 285 F HA 0.426 4.952 4.527 -0.001 0.000 0.308 285 F C 0.047 176.029 175.800 0.304 0.000 1.105 285 F CA -1.075 57.097 58.000 0.287 0.000 0.964 285 F CB 2.052 41.253 39.000 0.334 0.000 1.294 285 F HN 0.249 nan 8.300 nan 0.000 0.442 286 K N 3.842 124.490 120.400 0.413 0.000 2.258 286 K HA 0.709 5.029 4.320 -0.001 0.000 0.284 286 K C -0.875 175.840 176.600 0.192 0.000 1.051 286 K CA -0.331 55.958 56.287 0.002 0.000 0.923 286 K CB 0.580 33.060 32.500 -0.032 0.000 1.046 286 K HN 0.698 nan 8.250 nan 0.000 0.474 287 I N 0.300 120.961 120.570 0.150 0.000 2.740 287 I HA 0.798 4.968 4.170 -0.001 0.000 0.303 287 I C -0.947 175.431 176.117 0.434 0.000 1.044 287 I CA -1.178 60.290 61.300 0.281 0.000 1.064 287 I CB 2.253 40.443 38.000 0.318 0.000 1.249 287 I HN 0.619 nan 8.210 nan 0.000 0.433 288 A N 2.991 125.949 122.820 0.230 0.000 2.413 288 A HA 0.455 4.774 4.320 -0.001 0.000 0.307 288 A C 0.082 177.158 177.584 -0.846 0.000 1.087 288 A CA -0.554 51.409 52.037 -0.122 0.000 0.750 288 A CB 1.239 20.248 19.000 0.015 0.000 1.296 288 A HN 0.887 nan 8.150 nan 0.000 0.423 289 D N 0.040 119.515 120.400 -1.542 0.000 2.340 289 D HA 0.031 4.670 4.640 -0.001 0.000 0.220 289 D C -0.039 175.855 176.300 -0.677 0.000 1.039 289 D CA 0.387 53.388 54.000 -1.665 0.000 0.866 289 D CB 0.089 40.013 40.800 -1.460 0.000 0.913 289 D HN 0.370 nan 8.370 nan 0.000 0.523 290 N N -0.412 118.035 118.700 -0.422 0.000 2.555 290 N HA 0.099 4.839 4.740 -0.001 0.000 0.265 290 N C -1.998 173.489 175.510 -0.040 0.000 1.135 290 N CA -0.677 52.263 53.050 -0.183 0.000 0.925 290 N CB 0.789 39.197 38.487 -0.131 0.000 1.662 290 N HN -0.016 nan 8.380 nan 0.000 0.489 291 F N 2.520 122.379 119.950 -0.152 0.000 2.666 291 F HA 0.184 4.711 4.527 -0.000 0.000 0.362 291 F C -0.242 175.512 175.800 -0.076 0.000 1.190 291 F CA -0.312 57.602 58.000 -0.143 0.000 1.328 291 F CB -0.334 38.592 39.000 -0.124 0.000 1.682 291 F HN 0.606 nan 8.300 nan 0.000 0.623 292 D N -0.791 119.776 120.400 0.278 0.000 2.655 292 D HA 0.109 4.749 4.640 -0.001 0.000 0.229 292 D C 0.279 176.753 176.300 0.290 0.000 1.229 292 D CA -0.775 53.343 54.000 0.196 0.000 0.807 292 D CB 0.848 41.694 40.800 0.076 0.000 1.514 292 D HN -0.013 nan 8.370 nan 0.000 0.444 293 N N 0.809 119.661 118.700 0.253 0.000 2.094 293 N HA -0.149 4.591 4.740 -0.001 0.000 0.191 293 N C -0.169 175.421 175.510 0.132 0.000 1.023 293 N CA 1.165 54.367 53.050 0.254 0.000 0.857 293 N CB -0.188 38.379 38.487 0.133 0.000 1.013 293 N HN 0.446 nan 8.380 nan 0.000 0.426 294 N N 0.488 119.239 118.700 0.085 0.000 3.324 294 N HA 0.268 5.007 4.740 -0.001 0.000 0.302 294 N C -1.106 174.427 175.510 0.038 0.000 1.360 294 N CA -0.022 53.050 53.050 0.038 0.000 1.190 294 N CB 0.753 39.253 38.487 0.021 0.000 1.462 294 N HN 0.191 nan 8.380 nan 0.000 0.532 295 A N 0.953 123.809 122.820 0.060 0.000 2.356 295 A HA 0.535 4.855 4.320 -0.001 0.000 0.323 295 A C -0.065 177.519 177.584 0.001 0.000 1.119 295 A CA -0.893 51.151 52.037 0.012 0.000 0.790 295 A CB 0.948 19.954 19.000 0.009 0.000 1.273 295 A HN 0.379 nan 8.150 nan 0.000 0.452 296 N N 0.695 119.370 118.700 -0.042 0.000 2.454 296 N HA 0.406 5.146 4.740 -0.001 0.000 0.254 296 N C 0.290 175.865 175.510 0.108 0.000 1.228 296 N CA 0.962 54.043 53.050 0.052 0.000 0.900 296 N CB 0.697 39.257 38.487 0.122 0.000 1.089 296 N HN 0.798 nan 8.380 nan 0.000 0.449 297 T N -2.111 112.596 114.554 0.254 0.000 2.778 297 T HA 0.790 5.140 4.350 -0.001 0.000 0.293 297 T C -1.040 173.819 174.700 0.265 0.000 1.144 297 T CA -0.994 61.326 62.100 0.366 0.000 1.010 297 T CB 2.105 71.038 68.868 0.110 0.000 1.325 297 T HN 0.735 nan 8.240 nan 0.000 0.515 298 K N -0.607 119.835 120.400 0.070 0.000 2.886 298 K HA 0.587 4.907 4.320 -0.001 0.000 0.291 298 K C -1.907 174.546 176.600 -0.244 0.000 1.057 298 K CA -1.135 55.105 56.287 -0.079 0.000 0.797 298 K CB 0.372 32.837 32.500 -0.058 0.000 1.490 298 K HN 0.460 nan 8.250 nan 0.000 0.365 299 F N 0.020 120.013 119.950 0.073 0.000 2.594 299 F HA 0.771 5.298 4.527 -0.000 0.000 0.335 299 F C -0.050 175.789 175.800 0.064 0.000 1.058 299 F CA -0.534 57.524 58.000 0.096 0.000 0.981 299 F CB 2.275 41.318 39.000 0.071 0.000 1.289 299 F HN 0.520 nan 8.300 nan 0.000 0.490 300 V N -2.454 117.653 119.914 0.322 0.000 3.253 300 V HA 0.873 4.993 4.120 -0.001 0.000 0.300 300 V C -0.884 175.368 176.094 0.262 0.000 1.398 300 V CA -0.881 61.551 62.300 0.219 0.000 1.067 300 V CB 1.293 33.217 31.823 0.168 0.000 1.102 300 V HN 0.952 nan 8.190 nan 0.000 0.455 301 T N -2.508 112.172 114.554 0.209 0.000 2.907 301 T HA 0.475 4.825 4.350 -0.001 0.000 0.290 301 T C 0.488 175.354 174.700 0.277 0.000 1.066 301 T CA 0.215 62.435 62.100 0.200 0.000 1.012 301 T CB 1.707 70.628 68.868 0.087 0.000 1.184 301 T HN 1.063 nan 8.240 nan 0.000 0.522 302 D N 0.292 120.875 120.400 0.306 0.000 2.271 302 D HA -0.177 4.463 4.640 -0.001 0.000 0.207 302 D C 1.290 177.686 176.300 0.161 0.000 0.983 302 D CA 1.103 55.281 54.000 0.297 0.000 0.878 302 D CB -0.087 40.861 40.800 0.246 0.000 0.920 302 D HN 0.631 nan 8.370 nan 0.000 0.479 303 E N 0.952 121.223 120.200 0.118 0.000 2.042 303 E HA -0.073 4.277 4.350 -0.001 0.000 0.189 303 E C 2.075 178.712 176.600 0.062 0.000 0.974 303 E CA 0.636 57.079 56.400 0.072 0.000 0.806 303 E CB -0.322 29.408 29.700 0.051 0.000 0.769 303 E HN 0.560 nan 8.360 nan 0.000 0.451 304 E N 0.836 121.078 120.200 0.071 0.000 2.268 304 E HA 0.080 4.430 4.350 -0.001 0.000 0.195 304 E C 0.969 177.595 176.600 0.043 0.000 0.995 304 E CA 0.442 56.871 56.400 0.048 0.000 0.836 304 E CB -0.081 29.649 29.700 0.051 0.000 0.763 304 E HN 0.233 nan 8.360 nan 0.000 0.491 305 G N 1.349 110.193 108.800 0.075 0.000 2.888 305 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.441 305 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.441 305 G C -0.347 174.560 174.900 0.011 0.000 1.461 305 G CA -0.421 44.703 45.100 0.039 0.000 0.897 305 G HN 0.153 nan 8.290 nan 0.000 0.547 306 I N 1.855 122.406 120.570 -0.033 0.000 2.437 306 I HA 0.294 4.463 4.170 -0.001 0.000 0.298 306 I C -1.466 174.621 176.117 -0.050 0.000 0.984 306 I CA -2.070 59.201 61.300 -0.048 0.000 1.214 306 I CB 1.913 39.855 38.000 -0.096 0.000 1.365 306 I HN 0.330 nan 8.210 nan 0.000 0.469 307 P HA -0.072 nan 4.420 nan 0.000 0.277 307 P C -0.049 177.272 177.300 0.035 0.000 1.269 307 P CA 0.181 63.239 63.100 -0.070 0.000 0.840 307 P CB 0.486 32.032 31.700 -0.258 0.000 1.156 308 D N -0.966 119.477 120.400 0.071 0.000 2.367 308 D HA 0.022 4.662 4.640 -0.001 0.000 0.207 308 D C 0.377 176.732 176.300 0.092 0.000 1.034 308 D CA 0.890 54.925 54.000 0.060 0.000 0.861 308 D CB -0.180 40.639 40.800 0.032 0.000 0.943 308 D HN 0.299 nan 8.370 nan 0.000 0.515 309 N N -0.899 117.924 118.700 0.205 0.000 2.194 309 N HA 0.094 4.833 4.740 -0.001 0.000 0.231 309 N C -0.577 174.983 175.510 0.083 0.000 1.247 309 N CA -0.318 52.806 53.050 0.124 0.000 0.884 309 N CB 0.869 39.412 38.487 0.093 0.000 1.146 309 N HN -0.013 nan 8.380 nan 0.000 0.516 313 L N 0.260 121.472 121.223 -0.019 0.000 2.878 313 L HA 0.416 4.756 4.340 -0.001 0.000 0.253 313 L C 0.052 177.010 176.870 0.148 0.000 1.135 313 L CA 0.103 54.825 54.840 -0.198 0.000 0.943 313 L CB 1.062 42.481 42.059 -1.066 0.000 1.307 313 L HN 0.523 nan 8.230 nan 0.000 0.545 314 D N -0.334 120.278 120.400 0.353 0.000 2.623 314 D HA 0.516 5.155 4.640 -0.001 0.000 0.241 314 D C -0.867 175.658 176.300 0.374 0.000 1.241 314 D CA -0.247 53.981 54.000 0.380 0.000 0.788 314 D CB 1.936 43.005 40.800 0.447 0.000 1.413 314 D HN 0.019 nan 8.370 nan 0.000 0.429 315 A N 0.808 123.794 122.820 0.277 0.000 2.407 315 A HA 0.611 4.931 4.320 -0.001 0.000 0.248 315 A C 0.916 178.580 177.584 0.134 0.000 1.082 315 A CA 0.387 52.510 52.037 0.144 0.000 0.785 315 A CB 0.103 19.143 19.000 0.066 0.000 1.020 315 A HN 0.515 nan 8.150 nan 0.000 0.489 316 G N 0.665 109.458 108.800 -0.011 0.000 2.651 316 G HA2 0.428 4.388 3.960 -0.001 0.000 0.260 316 G HA3 0.428 4.388 3.960 -0.001 0.000 0.260 316 G C -1.125 173.738 174.900 -0.061 0.000 1.216 316 G CA -0.530 44.617 45.100 0.077 0.000 0.913 316 G HN 0.514 nan 8.290 nan 0.000 0.535 317 P HA -0.105 nan 4.420 nan 0.000 0.217 317 P C 1.448 178.628 177.300 -0.201 0.000 1.150 317 P CA 1.130 64.120 63.100 -0.183 0.000 0.832 317 P CB 0.268 31.789 31.700 -0.298 0.000 0.787 318 K N 1.043 121.317 120.400 -0.210 0.000 1.978 318 K HA -0.111 4.208 4.320 -0.001 0.000 0.214 318 K C 2.274 178.723 176.600 -0.251 0.000 1.049 318 K CA 2.396 58.565 56.287 -0.197 0.000 0.939 318 K CB -1.128 31.269 32.500 -0.171 0.000 0.721 318 K HN -0.058 nan 8.250 nan 0.000 0.441 319 S N 0.959 116.472 115.700 -0.313 0.000 2.387 319 S HA -0.147 4.323 4.470 -0.001 0.000 0.230 319 S C 1.869 176.028 174.600 -0.736 0.000 1.035 319 S CA 1.414 59.347 58.200 -0.444 0.000 1.014 319 S CB -0.471 62.465 63.200 -0.441 0.000 0.836 319 S HN 0.244 nan 8.310 nan 0.000 0.466 320 I N 1.754 121.973 120.570 -0.585 0.000 2.151 320 I HA -0.187 3.982 4.170 -0.001 0.000 0.243 320 I C 2.727 178.622 176.117 -0.371 0.000 1.080 320 I CA 1.658 62.615 61.300 -0.571 0.000 1.339 320 I CB -1.409 36.494 38.000 -0.163 0.000 1.039 320 I HN 0.319 nan 8.210 nan 0.000 0.409 321 E N 1.902 121.958 120.200 -0.241 0.000 2.058 321 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 321 E C 1.778 178.293 176.600 -0.142 0.000 0.997 321 E CA 1.968 58.284 56.400 -0.141 0.000 0.801 321 E CB -0.398 29.228 29.700 -0.123 0.000 0.746 321 E HN 0.503 nan 8.360 nan 0.000 0.450 322 N N -0.567 118.006 118.700 -0.211 0.000 2.149 322 N HA -0.187 4.553 4.740 -0.001 0.000 0.188 322 N C 0.218 175.661 175.510 -0.111 0.000 1.019 322 N CA 1.523 54.481 53.050 -0.153 0.000 0.857 322 N CB -0.427 37.968 38.487 -0.153 0.000 0.997 322 N HN 0.484 nan 8.380 nan 0.000 0.426 323 Y N -0.904 119.292 120.300 -0.173 0.000 2.736 323 Y HA 0.435 4.985 4.550 -0.001 0.000 0.339 323 Y C 0.984 176.758 175.900 -0.211 0.000 1.301 323 Y CA -0.763 57.188 58.100 -0.247 0.000 1.676 323 Y CB 0.248 38.550 38.460 -0.263 0.000 1.725 323 Y HN -0.093 nan 8.280 nan 0.000 0.466 324 K N 1.045 121.439 120.400 -0.010 0.000 2.567 324 K HA 0.041 4.361 4.320 -0.001 0.000 0.199 324 K C 0.215 176.768 176.600 -0.079 0.000 1.412 324 K CA 0.620 56.885 56.287 -0.037 0.000 1.020 324 K CB 0.479 32.963 32.500 -0.026 0.000 1.487 324 K HN 0.523 nan 8.250 nan 0.000 0.531 325 D N 0.798 121.143 120.400 -0.090 0.000 2.323 325 D HA -0.055 4.584 4.640 -0.001 0.000 0.209 325 D C 1.623 177.835 176.300 -0.146 0.000 0.973 325 D CA 0.524 54.468 54.000 -0.092 0.000 0.874 325 D CB 0.413 41.172 40.800 -0.068 0.000 0.930 325 D HN -0.011 nan 8.370 nan 0.000 0.521 326 V N 0.894 120.669 119.914 -0.232 0.000 2.407 326 V HA -0.139 3.981 4.120 -0.001 0.000 0.245 326 V C 2.159 178.105 176.094 -0.246 0.000 1.041 326 V CA 0.918 63.002 62.300 -0.361 0.000 1.040 326 V CB -0.194 31.255 31.823 -0.624 0.000 0.671 326 V HN 0.183 nan 8.190 nan 0.000 0.455 327 I N 0.202 120.643 120.570 -0.215 0.000 2.141 327 I HA -0.121 4.049 4.170 -0.001 0.000 0.236 327 I C 2.395 178.434 176.117 -0.129 0.000 1.071 327 I CA 1.605 62.790 61.300 -0.192 0.000 1.345 327 I CB -1.187 36.680 38.000 -0.222 0.000 1.066 327 I HN 0.239 nan 8.210 nan 0.000 0.406 328 L N 0.387 121.547 121.223 -0.105 0.000 2.263 328 L HA -0.185 4.155 4.340 -0.001 0.000 0.216 328 L C 1.861 178.696 176.870 -0.058 0.000 1.111 328 L CA 1.236 56.032 54.840 -0.073 0.000 0.773 328 L CB -1.156 40.867 42.059 -0.060 0.000 0.906 328 L HN 0.274 nan 8.230 nan 0.000 0.439 329 T N -1.608 112.909 114.554 -0.063 0.000 3.086 329 T HA 0.099 4.448 4.350 -0.001 0.000 0.250 329 T C 0.811 175.488 174.700 -0.038 0.000 1.074 329 T CA -0.005 62.069 62.100 -0.044 0.000 0.988 329 T CB 0.163 69.007 68.868 -0.040 0.000 0.988 329 T HN 0.128 nan 8.240 nan 0.000 0.530 330 S N 1.072 116.742 115.700 -0.050 0.000 2.585 330 S HA 0.369 4.839 4.470 -0.001 0.000 0.277 330 S C 0.894 175.479 174.600 -0.025 0.000 1.241 330 S CA -0.803 57.374 58.200 -0.037 0.000 1.041 330 S CB 2.089 65.257 63.200 -0.054 0.000 0.987 330 S HN 0.185 nan 8.310 nan 0.000 0.512 331 K N 0.506 120.899 120.400 -0.012 0.000 2.352 331 K HA 0.106 4.426 4.320 -0.001 0.000 0.194 331 K C 0.530 177.131 176.600 0.002 0.000 1.038 331 K CA 0.394 56.678 56.287 -0.005 0.000 1.023 331 K CB 0.555 33.055 32.500 -0.001 0.000 0.840 331 K HN 0.650 nan 8.250 nan 0.000 0.519 332 T N -0.522 114.034 114.554 0.003 0.000 2.993 332 T HA 0.459 4.809 4.350 -0.001 0.000 0.312 332 T C -1.559 173.146 174.700 0.009 0.000 1.115 332 T CA -0.699 61.410 62.100 0.015 0.000 1.027 332 T CB 1.540 70.423 68.868 0.026 0.000 1.116 332 T HN -0.229 nan 8.240 nan 0.000 0.464 333 V N 5.429 125.352 119.914 0.015 0.000 2.709 333 V HA 0.614 4.733 4.120 -0.001 0.000 0.308 333 V C -0.554 175.571 176.094 0.052 0.000 1.062 333 V CA -0.852 61.453 62.300 0.009 0.000 0.901 333 V CB 1.947 33.750 31.823 -0.033 0.000 1.003 333 V HN 0.890 nan 8.190 nan 0.000 0.425 334 I N 3.583 124.198 120.570 0.074 0.000 2.410 334 I HA 0.290 4.459 4.170 -0.001 0.000 0.286 334 I C -0.081 176.158 176.117 0.203 0.000 1.009 334 I CA -0.245 61.135 61.300 0.135 0.000 1.111 334 I CB 1.806 39.894 38.000 0.146 0.000 1.262 334 I HN 0.753 nan 8.210 nan 0.000 0.443 335 W N 5.923 127.213 121.300 -0.016 0.000 2.632 335 W HA 0.127 4.787 4.660 -0.000 0.000 0.297 335 W C 0.654 177.163 176.519 -0.016 0.000 1.033 335 W CA 0.640 57.962 57.345 -0.037 0.000 1.460 335 W CB -0.223 29.193 29.460 -0.073 0.000 1.286 335 W HN 0.642 nan 8.180 nan 0.000 0.478 336 N N 0.722 119.439 118.700 0.028 0.000 2.482 336 N HA -0.029 4.711 4.740 -0.001 0.000 0.288 336 N C -0.793 174.767 175.510 0.084 0.000 1.319 336 N CA 1.879 54.910 53.050 -0.031 0.000 0.671 336 N CB -1.177 37.353 38.487 0.071 0.000 0.911 336 N HN 0.847 nan 8.380 nan 0.000 0.531 337 G N 1.454 110.223 108.800 -0.052 0.000 2.588 337 G HA2 0.136 4.095 3.960 -0.001 0.000 0.239 337 G HA3 0.136 4.095 3.960 -0.001 0.000 0.239 337 G C -3.012 171.990 174.900 0.171 0.000 1.275 337 G CA -0.406 44.748 45.100 0.090 0.000 1.181 337 G HN 0.410 nan 8.290 nan 0.000 0.595 338 P HA 0.204 nan 4.420 nan 0.000 0.274 338 P C 0.385 177.788 177.300 0.172 0.000 1.264 338 P CA -0.009 63.101 63.100 0.016 0.000 0.795 338 P CB 0.580 32.154 31.700 -0.211 0.000 1.064 339 Q N -0.351 119.569 119.800 0.201 0.000 2.159 339 Q HA 0.391 4.730 4.340 -0.001 0.000 0.217 339 Q C 0.460 176.599 176.000 0.232 0.000 0.818 339 Q CA 0.100 56.030 55.803 0.211 0.000 1.008 339 Q CB 0.974 29.847 28.738 0.226 0.000 1.148 339 Q HN 0.663 nan 8.270 nan 0.000 0.491 340 G N -0.822 108.131 108.800 0.256 0.000 2.338 340 G HA2 0.146 4.106 3.960 -0.001 0.000 0.295 340 G HA3 0.146 4.106 3.960 -0.001 0.000 0.295 340 G C -0.842 174.265 174.900 0.346 0.000 1.461 340 G CA -0.872 44.398 45.100 0.284 0.000 0.817 340 G HN -0.132 nan 8.290 nan 0.000 0.556 341 V N 2.271 122.369 119.914 0.307 0.000 2.032 341 V HA 0.046 4.165 4.120 -0.001 0.000 0.233 341 V C 1.817 178.137 176.094 0.376 0.000 1.578 341 V CA 1.197 63.694 62.300 0.327 0.000 1.560 341 V CB -2.229 29.739 31.823 0.241 0.000 1.556 341 V HN 0.736 nan 8.190 nan 0.000 0.496 342 F N 0.184 120.249 119.950 0.192 0.000 2.307 342 F HA -0.066 4.461 4.527 -0.001 0.000 0.301 342 F C 1.108 176.993 175.800 0.142 0.000 1.076 342 F CA 0.189 58.291 58.000 0.169 0.000 1.383 342 F CB -0.242 38.840 39.000 0.137 0.000 1.055 342 F HN 0.354 nan 8.300 nan 0.000 0.526 346 N N 0.590 119.213 118.700 -0.128 0.000 2.120 346 N HA -0.018 4.722 4.740 -0.001 0.000 0.188 346 N C 1.029 176.334 175.510 -0.342 0.000 1.024 346 N CA 1.211 54.059 53.050 -0.337 0.000 0.852 346 N CB -0.425 37.685 38.487 -0.628 0.000 1.003 346 N HN 0.311 nan 8.380 nan 0.000 0.424 347 F N 0.181 120.193 119.950 0.104 0.000 2.701 347 F HA 0.345 4.871 4.527 -0.001 0.000 0.295 347 F C 1.574 177.481 175.800 0.179 0.000 1.165 347 F CA -0.414 57.666 58.000 0.133 0.000 1.399 347 F CB -0.050 39.023 39.000 0.123 0.000 0.996 347 F HN -0.020 nan 8.300 nan 0.000 0.513 348 A N -0.273 122.703 122.820 0.260 0.000 2.140 348 A HA 0.053 4.372 4.320 -0.001 0.000 0.209 348 A C 2.142 179.870 177.584 0.239 0.000 1.181 348 A CA 0.171 52.377 52.037 0.281 0.000 0.824 348 A CB -0.124 19.014 19.000 0.229 0.000 0.879 348 A HN 0.233 nan 8.150 nan 0.000 0.480 349 K N 0.545 121.056 120.400 0.186 0.000 2.144 349 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 349 K C 1.766 178.477 176.600 0.185 0.000 1.047 349 K CA 2.162 58.547 56.287 0.163 0.000 0.927 349 K CB -0.687 31.899 32.500 0.144 0.000 0.716 349 K HN 0.357 nan 8.250 nan 0.000 0.454 350 G N -1.063 107.872 108.800 0.224 0.000 2.394 350 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.215 350 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.215 350 G C 1.453 176.500 174.900 0.245 0.000 1.165 350 G CA 0.857 46.107 45.100 0.250 0.000 0.784 350 G HN 0.387 nan 8.290 nan 0.000 0.535 351 S N 0.693 116.540 115.700 0.244 0.000 2.383 351 S HA 0.009 4.478 4.470 -0.001 0.000 0.227 351 S C 2.244 176.979 174.600 0.226 0.000 1.026 351 S CA 0.679 59.021 58.200 0.238 0.000 0.981 351 S CB -0.164 63.169 63.200 0.222 0.000 0.818 351 S HN 0.361 nan 8.310 nan 0.000 0.472 352 I N 1.413 122.105 120.570 0.203 0.000 2.202 352 I HA -0.165 4.005 4.170 -0.001 0.000 0.242 352 I C 2.827 179.015 176.117 0.117 0.000 1.091 352 I CA 1.420 62.820 61.300 0.167 0.000 1.368 352 I CB -0.372 37.718 38.000 0.150 0.000 1.058 352 I HN 0.250 nan 8.210 nan 0.000 0.410 353 E N 0.715 120.980 120.200 0.108 0.000 2.077 353 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 353 E C 2.262 178.858 176.600 -0.006 0.000 0.989 353 E CA 1.488 57.933 56.400 0.074 0.000 0.800 353 E CB -0.569 29.202 29.700 0.120 0.000 0.746 353 E HN 0.519 nan 8.360 nan 0.000 0.452 354 C N -0.154 119.097 119.300 -0.081 0.000 2.413 354 C HA -0.111 4.349 4.460 -0.001 0.000 0.276 354 C C 2.616 177.381 174.990 -0.374 0.000 1.248 354 C CA 1.086 59.852 59.018 -0.420 0.000 1.742 354 C CB -1.367 25.980 27.740 -0.656 0.000 2.017 354 C HN 0.612 nan 8.230 nan 0.000 0.481 355 L N 2.448 123.630 121.223 -0.069 0.000 1.990 355 L HA -0.132 4.208 4.340 -0.001 0.000 0.213 355 L C 2.217 179.101 176.870 0.024 0.000 1.072 355 L CA 2.387 57.308 54.840 0.134 0.000 0.755 355 L CB -1.283 40.947 42.059 0.284 0.000 0.889 355 L HN 0.387 nan 8.230 nan 0.000 0.432 356 N N -0.137 118.568 118.700 0.009 0.000 2.061 356 N HA -0.227 4.513 4.740 -0.001 0.000 0.193 356 N C 1.968 177.453 175.510 -0.040 0.000 1.030 356 N CA 1.987 55.035 53.050 -0.003 0.000 0.856 356 N CB -0.607 37.884 38.487 0.007 0.000 1.023 356 N HN 0.392 nan 8.380 nan 0.000 0.424 357 L N 0.518 121.691 121.223 -0.084 0.000 2.079 357 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 357 L C 2.167 178.956 176.870 -0.134 0.000 1.081 357 L CA 0.748 55.518 54.840 -0.116 0.000 0.752 357 L CB -0.251 41.709 42.059 -0.165 0.000 0.896 357 L HN -0.001 nan 8.230 nan 0.000 0.433 358 V N -1.410 118.405 119.914 -0.165 0.000 2.453 358 V HA -0.194 3.926 4.120 -0.001 0.000 0.247 358 V C 2.300 178.365 176.094 -0.049 0.000 1.048 358 V CA 1.236 63.458 62.300 -0.130 0.000 1.049 358 V CB -0.117 31.640 31.823 -0.111 0.000 0.672 358 V HN 0.199 nan 8.190 nan 0.000 0.457 359 V N 0.235 120.135 119.914 -0.023 0.000 2.358 359 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 359 V C 2.442 178.523 176.094 -0.021 0.000 1.047 359 V CA 2.241 64.535 62.300 -0.009 0.000 1.035 359 V CB -0.551 31.274 31.823 0.003 0.000 0.658 359 V HN 0.684 nan 8.190 nan 0.000 0.452 360 E N 0.153 120.335 120.200 -0.029 0.000 2.051 360 E HA -0.227 4.123 4.350 -0.001 0.000 0.192 360 E C 2.207 178.789 176.600 -0.031 0.000 0.991 360 E CA 1.680 58.063 56.400 -0.029 0.000 0.799 360 E CB -0.161 29.518 29.700 -0.033 0.000 0.748 360 E HN 0.341 nan 8.360 nan 0.000 0.449 361 V N 0.671 120.559 119.914 -0.043 0.000 3.078 361 V HA -0.158 3.961 4.120 -0.001 0.000 0.265 361 V C 1.823 177.901 176.094 -0.027 0.000 1.122 361 V CA 2.055 64.331 62.300 -0.041 0.000 1.141 361 V CB -0.384 31.404 31.823 -0.059 0.000 0.735 361 V HN 0.419 nan 8.190 nan 0.000 0.498 362 T N 0.822 115.362 114.554 -0.023 0.000 2.732 362 T HA -0.139 4.211 4.350 -0.001 0.000 0.261 362 T C 1.712 176.408 174.700 -0.008 0.000 1.040 362 T CA 1.702 63.795 62.100 -0.012 0.000 1.145 362 T CB -0.177 68.683 68.868 -0.013 0.000 0.866 362 T HN 0.754 nan 8.240 nan 0.000 0.427 363 K N 1.337 121.730 120.400 -0.011 0.000 2.362 363 K HA 0.018 4.337 4.320 -0.001 0.000 0.200 363 K C 1.780 178.375 176.600 -0.008 0.000 1.046 363 K CA 1.089 57.371 56.287 -0.008 0.000 0.952 363 K CB -0.079 32.415 32.500 -0.010 0.000 0.753 363 K HN 0.160 nan 8.250 nan 0.000 0.466 364 K N 0.157 120.550 120.400 -0.011 0.000 2.525 364 K HA 0.016 4.336 4.320 -0.001 0.000 0.192 364 K C 0.938 177.534 176.600 -0.007 0.000 1.029 364 K CA 0.610 56.891 56.287 -0.011 0.000 1.029 364 K CB 0.345 32.835 32.500 -0.017 0.000 0.814 364 K HN 0.586 nan 8.250 nan 0.000 0.503 365 G N 0.702 109.500 108.800 -0.002 0.000 2.697 365 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.200 365 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.200 365 G C 0.165 175.071 174.900 0.010 0.000 1.106 365 G CA -0.295 44.808 45.100 0.004 0.000 0.748 365 G HN 0.410 nan 8.290 nan 0.000 0.503 366 A N 1.124 123.946 122.820 0.003 0.000 2.613 366 A HA 0.433 4.752 4.320 -0.001 0.000 0.230 366 A C 0.570 178.167 177.584 0.023 0.000 1.051 366 A CA 0.794 52.834 52.037 0.006 0.000 0.754 366 A CB -0.102 18.893 19.000 -0.008 0.000 0.979 366 A HN 0.863 nan 8.150 nan 0.000 0.510 367 I N 1.751 122.345 120.570 0.039 0.000 2.396 367 I HA 0.359 4.529 4.170 -0.001 0.000 0.292 367 I C 0.580 176.730 176.117 0.055 0.000 0.999 367 I CA -0.040 61.306 61.300 0.076 0.000 1.310 367 I CB 1.670 39.740 38.000 0.116 0.000 1.404 367 I HN 0.824 nan 8.210 nan 0.000 0.496 368 T N 4.425 119.005 114.554 0.044 0.000 2.893 368 T HA 0.747 5.097 4.350 -0.001 0.000 0.291 368 T C -0.568 174.137 174.700 0.008 0.000 1.028 368 T CA -0.739 61.377 62.100 0.028 0.000 0.995 368 T CB 2.159 71.037 68.868 0.018 0.000 1.051 368 T HN 0.331 nan 8.240 nan 0.000 0.470 369 I N 1.798 122.380 120.570 0.021 0.000 2.512 369 I HA 0.395 4.565 4.170 -0.001 0.000 0.287 369 I C -0.670 175.458 176.117 0.019 0.000 1.069 369 I CA -1.272 60.009 61.300 -0.032 0.000 1.056 369 I CB 2.280 40.221 38.000 -0.098 0.000 1.229 369 I HN 0.405 nan 8.210 nan 0.000 0.429 370 V N 5.664 125.550 119.914 -0.045 0.000 2.509 370 V HA 0.363 4.482 4.120 -0.001 0.000 0.284 370 V C 1.111 177.172 176.094 -0.054 0.000 1.047 370 V CA 0.236 62.498 62.300 -0.064 0.000 0.952 370 V CB 1.460 33.172 31.823 -0.185 0.000 0.988 370 V HN 0.975 nan 8.190 nan 0.000 0.469 371 G N 3.938 112.715 108.800 -0.038 0.000 2.620 371 G HA2 0.268 4.228 3.960 -0.001 0.000 0.180 371 G HA3 0.268 4.228 3.960 -0.001 0.000 0.180 371 G C 0.712 175.623 174.900 0.019 0.000 1.545 371 G CA 0.662 45.785 45.100 0.040 0.000 0.866 371 G HN 0.974 nan 8.290 nan 0.000 0.432 372 G N -1.085 107.700 108.800 -0.026 0.000 2.940 372 G HA2 0.521 4.480 3.960 -0.001 0.000 0.164 372 G HA3 0.521 4.480 3.960 -0.001 0.000 0.164 372 G C 0.756 175.618 174.900 -0.063 0.000 1.326 372 G CA 0.270 45.362 45.100 -0.014 0.000 1.020 372 G HN 0.754 nan 8.290 nan 0.000 0.586 373 G N -1.288 107.495 108.800 -0.029 0.000 2.443 373 G HA2 0.258 4.218 3.960 -0.001 0.000 0.286 373 G HA3 0.258 4.218 3.960 -0.001 0.000 0.286 373 G C 0.609 175.472 174.900 -0.062 0.000 1.393 373 G CA 1.140 46.226 45.100 -0.024 0.000 1.080 373 G HN 0.618 nan 8.290 nan 0.000 0.566 374 D N -1.672 118.731 120.400 0.004 0.000 4.553 374 D HA -0.303 4.336 4.640 -0.001 0.000 0.265 374 D C 2.158 178.297 176.300 -0.269 0.000 0.755 374 D CA 2.997 57.001 54.000 0.005 0.000 1.832 374 D CB -1.405 39.391 40.800 -0.006 0.000 1.065 374 D HN 0.476 nan 8.370 nan 0.000 0.415 375 T N 1.049 115.359 114.554 -0.407 0.000 2.699 375 T HA -0.072 4.278 4.350 -0.001 0.000 0.268 375 T C 1.967 176.353 174.700 -0.523 0.000 1.036 375 T CA 2.797 64.487 62.100 -0.684 0.000 1.147 375 T CB -0.409 67.974 68.868 -0.808 0.000 0.862 375 T HN 0.545 nan 8.240 nan 0.000 0.446 376 A N 1.783 124.416 122.820 -0.311 0.000 1.897 376 A HA -0.031 4.289 4.320 -0.001 0.000 0.215 376 A C 2.610 180.118 177.584 -0.126 0.000 1.181 376 A CA 1.676 53.587 52.037 -0.210 0.000 0.620 376 A CB -0.844 18.075 19.000 -0.135 0.000 0.821 376 A HN 0.486 nan 8.150 nan 0.000 0.443 377 S N 0.398 116.063 115.700 -0.058 0.000 2.387 377 S HA -0.178 4.292 4.470 -0.001 0.000 0.230 377 S C 1.847 176.507 174.600 0.099 0.000 1.035 377 S CA 1.392 59.626 58.200 0.055 0.000 1.014 377 S CB -0.520 62.785 63.200 0.175 0.000 0.836 377 S HN 0.524 nan 8.310 nan 0.000 0.466 378 L N 2.204 123.439 121.223 0.020 0.000 2.072 378 L HA -0.002 4.338 4.340 -0.001 0.000 0.205 378 L C 2.108 178.973 176.870 -0.009 0.000 1.079 378 L CA 1.601 56.470 54.840 0.049 0.000 0.752 378 L CB -0.925 40.912 42.059 -0.370 0.000 0.906 378 L HN 0.232 nan 8.230 nan 0.000 0.436 379 V N 0.272 120.118 119.914 -0.113 0.000 2.515 379 V HA -0.223 3.896 4.120 -0.001 0.000 0.250 379 V C 2.532 178.602 176.094 -0.039 0.000 1.058 379 V CA 1.818 64.068 62.300 -0.084 0.000 1.064 379 V CB -0.496 31.239 31.823 -0.146 0.000 0.675 379 V HN 0.511 nan 8.190 nan 0.000 0.461 380 E N -0.317 119.865 120.200 -0.031 0.000 2.170 380 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 380 E C 2.270 178.877 176.600 0.012 0.000 0.981 380 E CA 0.517 56.908 56.400 -0.014 0.000 0.830 380 E CB 0.036 29.726 29.700 -0.016 0.000 0.775 380 E HN 0.631 nan 8.360 nan 0.000 0.470 381 Q N -0.068 119.757 119.800 0.042 0.000 2.167 381 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 381 Q C 1.717 177.746 176.000 0.048 0.000 0.970 381 Q CA 0.931 56.768 55.803 0.056 0.000 0.855 381 Q CB 0.283 29.082 28.738 0.102 0.000 0.911 381 Q HN 0.280 nan 8.270 nan 0.000 0.438 382 Q N -0.133 119.696 119.800 0.048 0.000 2.403 382 Q HA 0.011 4.351 4.340 -0.001 0.000 0.203 382 Q C 0.152 176.164 176.000 0.020 0.000 0.932 382 Q CA 0.037 55.865 55.803 0.041 0.000 0.945 382 Q CB 0.319 29.088 28.738 0.052 0.000 1.045 382 Q HN 0.398 nan 8.270 nan 0.000 0.511 383 N N 1.065 119.770 118.700 0.008 0.000 2.747 383 N HA -0.138 4.601 4.740 -0.001 0.000 0.249 383 N C -0.283 175.222 175.510 -0.010 0.000 1.107 383 N CA 0.520 53.567 53.050 -0.004 0.000 0.707 383 N CB -0.251 38.236 38.487 -0.001 0.000 1.054 383 N HN 0.226 nan 8.380 nan 0.000 0.555 384 K N 0.731 121.125 120.400 -0.011 0.000 2.493 384 K HA 0.067 4.387 4.320 -0.001 0.000 0.207 384 K C 1.507 178.086 176.600 -0.035 0.000 1.033 384 K CA -0.333 55.947 56.287 -0.013 0.000 1.161 384 K CB 0.455 32.959 32.500 0.006 0.000 0.873 384 K HN 0.347 nan 8.250 nan 0.000 0.491 385 K N 1.983 122.353 120.400 -0.049 0.000 2.052 385 K HA -0.200 4.120 4.320 -0.001 0.000 0.215 385 K C 0.410 176.958 176.600 -0.088 0.000 1.053 385 K CA 2.209 58.449 56.287 -0.078 0.000 0.934 385 K CB 0.008 32.463 32.500 -0.075 0.000 0.717 385 K HN 0.176 nan 8.250 nan 0.000 0.450 386 N N 0.827 119.486 118.700 -0.069 0.000 2.597 386 N HA 0.028 4.768 4.740 -0.001 0.000 0.269 386 N C -0.218 175.259 175.510 -0.055 0.000 1.204 386 N CA -0.015 52.993 53.050 -0.070 0.000 0.947 386 N CB 1.043 39.495 38.487 -0.057 0.000 1.258 386 N HN 0.216 nan 8.380 nan 0.000 0.508 387 E N -0.196 119.973 120.200 -0.051 0.000 2.465 387 E HA 0.217 4.567 4.350 -0.001 0.000 0.209 387 E C 0.015 176.592 176.600 -0.038 0.000 0.951 387 E CA 0.044 56.424 56.400 -0.033 0.000 0.997 387 E CB 0.743 30.433 29.700 -0.016 0.000 1.025 387 E HN 0.350 nan 8.360 nan 0.000 0.500 388 I N 0.314 120.848 120.570 -0.061 0.000 2.577 388 I HA 0.137 4.307 4.170 -0.001 0.000 0.305 388 I C 1.566 177.604 176.117 -0.132 0.000 0.986 388 I CA -0.195 61.062 61.300 -0.073 0.000 1.189 388 I CB 1.705 39.660 38.000 -0.075 0.000 1.355 388 I HN -0.282 nan 8.210 nan 0.000 0.476 389 S N 1.079 116.699 115.700 -0.135 0.000 2.353 389 S HA -0.183 4.287 4.470 -0.001 0.000 0.222 389 S C 0.362 174.633 174.600 -0.548 0.000 1.035 389 S CA 1.568 59.617 58.200 -0.250 0.000 1.025 389 S CB -0.356 62.788 63.200 -0.094 0.000 0.902 389 S HN 0.760 nan 8.310 nan 0.000 0.440 390 H N -1.343 117.396 119.070 -0.553 0.000 2.996 390 H HA 0.594 5.150 4.556 -0.001 0.000 0.368 390 H C -1.850 173.276 175.328 -0.336 0.000 1.185 390 H CA -0.606 55.096 56.048 -0.576 0.000 1.160 390 H CB 1.515 30.816 29.762 -0.770 0.000 1.820 390 H HN -0.076 nan 8.280 nan 0.000 0.547 391 V N 3.640 122.938 119.914 -1.028 0.000 2.419 391 V HA 0.224 4.343 4.120 -0.001 0.000 0.287 391 V C -0.012 175.704 176.094 -0.630 0.000 1.017 391 V CA -0.755 61.195 62.300 -0.583 0.000 0.844 391 V CB 1.304 32.907 31.823 -0.367 0.000 1.011 391 V HN 0.879 nan 8.190 nan 0.000 0.429 392 S N 3.245 118.777 115.700 -0.280 0.000 2.546 392 S HA 0.028 4.497 4.470 -0.001 0.000 0.290 392 S C 1.335 175.965 174.600 0.049 0.000 1.262 392 S CA 0.272 58.504 58.200 0.053 0.000 1.083 392 S CB 0.392 63.822 63.200 0.383 0.000 0.859 392 S HN 1.003 nan 8.310 nan 0.000 0.495 393 T N 2.201 116.798 114.554 0.071 0.000 3.473 393 T HA 0.411 4.760 4.350 -0.001 0.000 0.247 393 T C 0.567 175.364 174.700 0.162 0.000 1.010 393 T CA -0.014 62.135 62.100 0.082 0.000 0.940 393 T CB -0.349 68.560 68.868 0.068 0.000 1.068 393 T HN 0.804 nan 8.240 nan 0.000 0.604 394 G N -0.741 108.184 108.800 0.208 0.000 3.411 394 G HA2 0.472 4.431 3.960 -0.001 0.000 0.298 394 G HA3 0.472 4.431 3.960 -0.001 0.000 0.298 394 G C 0.710 175.701 174.900 0.153 0.000 3.379 394 G CA -0.180 45.035 45.100 0.191 0.000 0.608 394 G HN 0.303 nan 8.290 nan 0.000 0.292 395 G N 1.276 110.129 108.800 0.087 0.000 2.545 395 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.222 395 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.222 395 G C 1.928 176.791 174.900 -0.062 0.000 1.126 395 G CA 1.668 46.794 45.100 0.042 0.000 0.754 395 G HN 1.337 nan 8.290 nan 0.000 0.583 396 G N 1.242 109.964 108.800 -0.129 0.000 2.719 396 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.219 396 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.219 396 G C 2.044 176.480 174.900 -0.774 0.000 1.234 396 G CA 2.152 47.002 45.100 -0.416 0.000 0.788 396 G HN 0.911 nan 8.290 nan 0.000 0.619 397 A N 0.337 122.712 122.820 -0.741 0.000 2.016 397 A HA 0.145 4.464 4.320 -0.001 0.000 0.217 397 A C 2.710 180.082 177.584 -0.354 0.000 1.162 397 A CA 2.211 53.837 52.037 -0.685 0.000 0.662 397 A CB -0.574 17.882 19.000 -0.907 0.000 0.812 397 A HN 0.902 nan 8.150 nan 0.000 0.450 398 S N 0.090 115.768 115.700 -0.038 0.000 2.356 398 S HA -0.171 4.299 4.470 -0.001 0.000 0.223 398 S C 1.938 176.514 174.600 -0.041 0.000 1.032 398 S CA 1.477 59.750 58.200 0.121 0.000 1.005 398 S CB -0.724 62.704 63.200 0.380 0.000 0.867 398 S HN 0.401 nan 8.310 nan 0.000 0.449 399 L N 1.773 122.966 121.223 -0.050 0.000 1.976 399 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 399 L C 2.988 179.810 176.870 -0.080 0.000 1.071 399 L CA 1.968 56.782 54.840 -0.044 0.000 0.746 399 L CB -0.522 41.512 42.059 -0.043 0.000 0.890 399 L HN 0.335 nan 8.230 nan 0.000 0.432 400 E N -0.268 119.852 120.200 -0.134 0.000 2.130 400 E HA -0.304 4.046 4.350 -0.001 0.000 0.196 400 E C 2.228 178.765 176.600 -0.105 0.000 0.998 400 E CA 1.506 57.844 56.400 -0.104 0.000 0.806 400 E CB -0.429 29.205 29.700 -0.110 0.000 0.738 400 E HN 0.545 nan 8.360 nan 0.000 0.459 401 L N 0.741 121.862 121.223 -0.170 0.000 1.976 401 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 401 L C 2.535 179.328 176.870 -0.128 0.000 1.071 401 L CA 1.107 55.831 54.840 -0.194 0.000 0.746 401 L CB -0.283 41.547 42.059 -0.382 0.000 0.890 401 L HN 0.146 nan 8.230 nan 0.000 0.432 402 L N -0.476 120.678 121.223 -0.115 0.000 2.349 402 L HA -0.251 4.089 4.340 -0.001 0.000 0.220 402 L C 2.199 179.075 176.870 0.011 0.000 1.130 402 L CA 1.017 55.852 54.840 -0.008 0.000 0.791 402 L CB -0.377 41.715 42.059 0.055 0.000 0.918 402 L HN 0.407 nan 8.230 nan 0.000 0.444 403 E N -0.859 119.335 120.200 -0.011 0.000 2.318 403 E HA -0.006 4.344 4.350 -0.001 0.000 0.193 403 E C 1.600 178.204 176.600 0.007 0.000 0.998 403 E CA 0.642 57.044 56.400 0.005 0.000 0.859 403 E CB 0.345 30.043 29.700 -0.003 0.000 0.812 403 E HN 0.475 nan 8.360 nan 0.000 0.492 404 G N 0.775 109.573 108.800 -0.004 0.000 2.428 404 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.199 404 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.199 404 G C 0.087 174.988 174.900 0.001 0.000 1.005 404 G CA -0.155 44.949 45.100 0.007 0.000 0.671 404 G HN 0.054 nan 8.290 nan 0.000 0.485 405 K N 0.809 121.202 120.400 -0.011 0.000 2.552 405 K HA 0.301 4.620 4.320 -0.001 0.000 0.276 405 K C 1.220 177.808 176.600 -0.020 0.000 0.960 405 K CA 0.685 56.964 56.287 -0.012 0.000 0.961 405 K CB 0.398 32.888 32.500 -0.017 0.000 0.902 405 K HN 0.258 nan 8.250 nan 0.000 0.515 406 E N 0.758 120.949 120.200 -0.014 0.000 2.122 406 E HA 0.111 4.461 4.350 -0.001 0.000 0.190 406 E C -0.598 175.966 176.600 -0.061 0.000 0.977 406 E CA 0.335 56.720 56.400 -0.025 0.000 0.820 406 E CB 0.101 29.800 29.700 -0.001 0.000 0.770 406 E HN 0.390 nan 8.360 nan 0.000 0.462 407 L N -0.242 120.946 121.223 -0.058 0.000 2.878 407 L HA -0.145 4.195 4.340 -0.001 0.000 0.717 407 L C -2.087 174.736 176.870 -0.078 0.000 1.168 407 L CA 0.101 54.892 54.840 -0.083 0.000 1.349 407 L CB -0.661 41.326 42.059 -0.119 0.000 2.015 407 L HN 0.153 nan 8.230 nan 0.000 0.935 408 P HA -0.145 nan 4.420 nan 0.000 0.215 408 P C 1.524 178.794 177.300 -0.048 0.000 1.157 408 P CA 1.982 65.049 63.100 -0.056 0.000 0.874 408 P CB 0.114 31.778 31.700 -0.060 0.000 0.790 409 G N -0.761 108.003 108.800 -0.061 0.000 2.479 409 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.220 409 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.220 409 G C 1.402 176.308 174.900 0.009 0.000 1.115 409 G CA 0.777 45.864 45.100 -0.022 0.000 0.757 409 G HN 0.216 nan 8.290 nan 0.000 0.560 410 V N 0.254 120.157 119.914 -0.018 0.000 2.599 410 V HA 0.105 4.225 4.120 -0.001 0.000 0.245 410 V C 2.688 178.766 176.094 -0.026 0.000 1.046 410 V CA 0.591 62.889 62.300 -0.002 0.000 1.065 410 V CB -0.181 31.635 31.823 -0.012 0.000 0.703 410 V HN 0.305 nan 8.190 nan 0.000 0.464 411 L N 0.625 121.818 121.223 -0.051 0.000 2.201 411 L HA -0.035 4.304 4.340 -0.001 0.000 0.212 411 L C 2.564 179.428 176.870 -0.010 0.000 1.105 411 L CA 1.244 56.053 54.840 -0.052 0.000 0.775 411 L CB -0.577 41.451 42.059 -0.051 0.000 0.913 411 L HN 0.370 nan 8.230 nan 0.000 0.440 412 A N -0.251 122.572 122.820 0.005 0.000 2.168 412 A HA 0.092 4.412 4.320 -0.001 0.000 0.215 412 A C 1.095 178.710 177.584 0.051 0.000 1.152 412 A CA 0.267 52.317 52.037 0.021 0.000 0.716 412 A CB -0.333 18.680 19.000 0.021 0.000 0.794 412 A HN 0.249 nan 8.150 nan 0.000 0.465 413 L N 0.971 122.227 121.223 0.055 0.000 2.371 413 L HA 0.218 4.558 4.340 -0.001 0.000 0.272 413 L C 0.853 177.747 176.870 0.039 0.000 1.124 413 L CA -0.720 54.160 54.840 0.066 0.000 0.816 413 L CB 1.305 43.393 42.059 0.048 0.000 1.129 413 L HN 0.194 nan 8.230 nan 0.000 0.448 414 S N 1.930 117.655 115.700 0.042 0.000 2.629 414 S HA 0.182 4.652 4.470 -0.001 0.000 0.250 414 S C -0.044 174.568 174.600 0.019 0.000 1.318 414 S CA -0.485 57.732 58.200 0.028 0.000 0.970 414 S CB 0.184 63.401 63.200 0.028 0.000 0.996 414 S HN 0.672 nan 8.310 nan 0.000 0.563 415 N N 0.000 118.709 118.700 0.015 0.000 1.763 415 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 415 N CA 0.000 53.057 53.050 0.012 0.000 0.885 415 N CB 0.000 38.498 38.487 0.019 0.000 1.341 415 N HN 0.000 nan 8.380 nan 0.000 0.667