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 1ea6_1_B DATA FIRST_RESID 27 DATA SEQUENCE CSGQVVLSLS TAVKELVENS LDAGATNIDL KLKDYGVDLI EVSDNGCGVE DATA SEQUENCE EENFEGLTLX XXXXXXXXXX XXXXXXXXXX XXEALSSLCA LSDVTISTCH DATA SEQUENCE ASAKVGTRLM FDHNGKIIQK TPYPRPRGTT VSVQQLFSTL PVRHKEFQRN DATA SEQUENCE IKKEYAKMVQ VLHAYCIISA GIRVSCTNQL GQGKRQPVVC TGGSPSIKEN DATA SEQUENCE IGSVFGQKQL QSLIPFVQLP PSDSVCEEYG LSCSDALHNL FYISGFISQC DATA SEQUENCE THGVGRSSTD RQFFFINRRP CDPAKVCRLV NEVYHMYNRH QYPFVVLNIS DATA SEQUENCE VDSECVDXXX XXXXXXXLLQ EEKLLLAVLK TSLIGMFD 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 27 C HA 0.000 nan 4.460 nan 0.000 0.325 27 C C 0.000 174.994 174.990 0.006 0.000 1.270 27 C CA 0.000 59.023 59.018 0.008 0.000 1.963 27 C CB 0.000 27.745 27.740 0.008 0.000 2.134 28 S N 1.459 117.163 115.700 0.006 0.000 2.828 28 S HA 0.484 4.954 4.470 -0.000 0.000 0.149 28 S C 0.092 174.695 174.600 0.005 0.000 0.924 28 S CA 0.406 58.609 58.200 0.005 0.000 1.044 28 S CB -0.074 63.129 63.200 0.005 0.000 1.595 28 S HN 1.422 nan 8.310 nan 0.000 0.454 29 G N 1.165 109.969 108.800 0.005 0.000 2.594 29 G HA2 0.332 4.292 3.960 -0.000 0.000 0.243 29 G HA3 0.332 4.292 3.960 -0.000 0.000 0.243 29 G C 0.106 175.010 174.900 0.006 0.000 1.229 29 G CA -0.175 44.929 45.100 0.006 0.000 0.843 29 G HN 0.631 nan 8.290 nan 0.000 0.578 30 Q N 0.778 120.582 119.800 0.007 0.000 2.241 30 Q HA 0.263 4.602 4.340 -0.000 0.000 0.296 30 Q C -0.036 175.972 176.000 0.012 0.000 0.889 30 Q CA -0.465 55.342 55.803 0.008 0.000 1.089 30 Q CB 0.336 29.077 28.738 0.005 0.000 1.195 30 Q HN 0.330 nan 8.270 nan 0.000 0.451 31 V N 1.479 121.401 119.914 0.015 0.000 2.555 31 V HA -0.094 4.026 4.120 -0.000 0.000 0.299 31 V C 0.605 176.723 176.094 0.040 0.000 1.012 31 V CA 0.387 62.703 62.300 0.027 0.000 1.180 31 V CB 0.447 32.282 31.823 0.020 0.000 0.887 31 V HN 0.207 nan 8.190 nan 0.000 0.476 32 V N 7.792 127.744 119.914 0.064 0.000 2.434 32 V HA -0.028 4.092 4.120 -0.000 0.000 0.281 32 V C 1.259 177.445 176.094 0.155 0.000 1.005 32 V CA 0.480 62.833 62.300 0.088 0.000 1.089 32 V CB 0.380 32.241 31.823 0.063 0.000 0.978 32 V HN 0.739 nan 8.190 nan 0.000 0.474 33 L N 4.160 125.433 121.223 0.083 0.000 2.202 33 L HA 0.138 4.478 4.340 -0.000 0.000 0.205 33 L C 1.080 177.985 176.870 0.059 0.000 1.083 33 L CA 0.717 55.566 54.840 0.015 0.000 0.790 33 L CB -0.216 41.833 42.059 -0.016 0.000 0.942 33 L HN 0.794 nan 8.230 nan 0.000 0.452 34 S N -1.824 113.956 115.700 0.133 0.000 2.685 34 S HA 0.306 4.776 4.470 -0.000 0.000 0.282 34 S C 0.187 174.808 174.600 0.036 0.000 1.159 34 S CA -0.735 57.540 58.200 0.125 0.000 0.833 34 S CB 1.908 65.139 63.200 0.053 0.000 1.151 34 S HN -0.032 nan 8.310 nan 0.000 0.485 35 L N 2.131 123.321 121.223 -0.056 0.000 1.989 35 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 35 L C 2.640 179.521 176.870 0.018 0.000 1.071 35 L CA 3.084 57.884 54.840 -0.066 0.000 0.749 35 L CB -1.345 40.798 42.059 0.140 0.000 0.890 35 L HN 1.019 nan 8.230 nan 0.000 0.431 36 S N -1.566 114.165 115.700 0.051 0.000 2.370 36 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 36 S C 2.002 176.628 174.600 0.044 0.000 1.033 36 S CA 1.848 60.076 58.200 0.047 0.000 1.011 36 S CB -1.721 61.506 63.200 0.046 0.000 0.852 36 S HN 0.722 nan 8.310 nan 0.000 0.457 37 T N 0.009 114.585 114.554 0.037 0.000 2.904 37 T HA 0.255 4.604 4.350 -0.000 0.000 0.267 37 T C 2.024 176.732 174.700 0.013 0.000 1.059 37 T CA 0.995 63.116 62.100 0.036 0.000 1.137 37 T CB -0.863 68.027 68.868 0.036 0.000 0.879 37 T HN 0.583 nan 8.240 nan 0.000 0.467 38 A N 1.141 123.953 122.820 -0.015 0.000 1.902 38 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 38 A C 2.598 180.159 177.584 -0.038 0.000 1.181 38 A CA 1.535 53.542 52.037 -0.051 0.000 0.623 38 A CB -1.106 17.822 19.000 -0.119 0.000 0.818 38 A HN 0.406 nan 8.150 nan 0.000 0.443 39 V N -0.050 119.854 119.914 -0.017 0.000 2.515 39 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 39 V C 2.500 178.584 176.094 -0.016 0.000 1.058 39 V CA 2.306 64.600 62.300 -0.010 0.000 1.064 39 V CB -0.534 31.300 31.823 0.017 0.000 0.675 39 V HN 0.711 nan 8.190 nan 0.000 0.461 40 K N -0.021 120.393 120.400 0.022 0.000 2.025 40 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 40 K C 2.173 178.755 176.600 -0.029 0.000 1.049 40 K CA 1.465 57.780 56.287 0.046 0.000 0.933 40 K CB -0.090 32.486 32.500 0.127 0.000 0.714 40 K HN 0.347 nan 8.250 nan 0.000 0.438 41 E N 0.985 121.174 120.200 -0.017 0.000 2.058 41 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 41 E C 2.149 178.712 176.600 -0.062 0.000 0.997 41 E CA 1.168 57.550 56.400 -0.032 0.000 0.801 41 E CB -0.286 29.398 29.700 -0.027 0.000 0.746 41 E HN 0.385 nan 8.360 nan 0.000 0.450 42 L N 0.435 121.617 121.223 -0.069 0.000 1.994 42 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 42 L C 2.634 179.441 176.870 -0.104 0.000 1.071 42 L CA 0.930 55.724 54.840 -0.077 0.000 0.745 42 L CB -0.654 41.365 42.059 -0.066 0.000 0.892 42 L HN -0.002 nan 8.230 nan 0.000 0.431 43 V N -0.109 119.714 119.914 -0.152 0.000 2.332 43 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 43 V C 2.436 178.373 176.094 -0.261 0.000 1.055 43 V CA 1.943 64.100 62.300 -0.237 0.000 1.038 43 V CB -0.427 31.155 31.823 -0.402 0.000 0.651 43 V HN 0.416 nan 8.190 nan 0.000 0.450 44 E N 0.213 120.266 120.200 -0.245 0.000 2.077 44 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 44 E C 2.147 178.699 176.600 -0.081 0.000 0.989 44 E CA 1.281 57.589 56.400 -0.154 0.000 0.800 44 E CB -0.157 29.502 29.700 -0.069 0.000 0.746 44 E HN 0.542 nan 8.360 nan 0.000 0.452 45 N N -0.222 118.437 118.700 -0.069 0.000 2.104 45 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 45 N C 1.851 177.339 175.510 -0.038 0.000 1.024 45 N CA 1.255 54.280 53.050 -0.042 0.000 0.853 45 N CB -0.425 38.037 38.487 -0.042 0.000 1.008 45 N HN 0.019 nan 8.380 nan 0.000 0.424 46 S N 1.146 116.813 115.700 -0.056 0.000 2.359 46 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 46 S C 2.150 176.728 174.600 -0.037 0.000 1.035 46 S CA 0.737 58.911 58.200 -0.043 0.000 1.018 46 S CB -0.303 62.863 63.200 -0.056 0.000 0.876 46 S HN 0.244 nan 8.310 nan 0.000 0.448 47 L N 1.466 122.655 121.223 -0.057 0.000 2.042 47 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 47 L C 2.024 178.887 176.870 -0.011 0.000 1.076 47 L CA 1.177 55.996 54.840 -0.034 0.000 0.749 47 L CB -0.648 41.386 42.059 -0.043 0.000 0.893 47 L HN 0.230 nan 8.230 nan 0.000 0.432 48 D N 0.152 120.546 120.400 -0.009 0.000 2.310 48 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 48 D C 1.868 178.174 176.300 0.011 0.000 0.965 48 D CA 1.226 55.229 54.000 0.006 0.000 0.879 48 D CB 0.150 40.954 40.800 0.007 0.000 0.921 48 D HN 0.339 nan 8.370 nan 0.000 0.510 49 A N 0.015 122.839 122.820 0.007 0.000 2.278 49 A HA 0.396 4.715 4.320 -0.000 0.000 0.212 49 A C 1.585 179.176 177.584 0.013 0.000 1.213 49 A CA 0.702 52.750 52.037 0.018 0.000 0.840 49 A CB -0.241 18.770 19.000 0.019 0.000 0.866 49 A HN 0.179 nan 8.150 nan 0.000 0.489 50 G N -1.084 107.720 108.800 0.007 0.000 2.246 50 G HA2 0.084 4.044 3.960 -0.000 0.000 0.273 50 G HA3 0.084 4.044 3.960 -0.000 0.000 0.273 50 G C 0.343 175.242 174.900 -0.002 0.000 1.055 50 G CA 0.414 45.516 45.100 0.003 0.000 0.851 50 G HN 1.547 nan 8.290 nan 0.000 0.500 51 A N -0.491 122.326 122.820 -0.004 0.000 2.371 51 A HA 0.803 5.122 4.320 -0.000 0.000 0.257 51 A C 1.430 179.010 177.584 -0.007 0.000 1.089 51 A CA 1.002 53.035 52.037 -0.007 0.000 0.794 51 A CB 0.598 19.592 19.000 -0.011 0.000 1.029 51 A HN 1.513 nan 8.150 nan 0.000 0.488 52 T N -1.594 112.956 114.554 -0.007 0.000 2.975 52 T HA 0.204 4.554 4.350 -0.000 0.000 0.257 52 T C 0.224 174.920 174.700 -0.006 0.000 1.003 52 T CA 0.028 62.124 62.100 -0.006 0.000 0.932 52 T CB -0.056 68.808 68.868 -0.007 0.000 1.087 52 T HN 0.534 nan 8.240 nan 0.000 0.512 53 N N 0.971 119.668 118.700 -0.006 0.000 2.519 53 N HA 0.443 5.182 4.740 -0.000 0.000 0.286 53 N C -1.765 173.741 175.510 -0.007 0.000 1.079 53 N CA -0.529 52.517 53.050 -0.005 0.000 0.878 53 N CB 1.484 39.969 38.487 -0.003 0.000 1.375 53 N HN 0.328 nan 8.380 nan 0.000 0.514 54 I N 1.603 122.168 120.570 -0.009 0.000 2.406 54 I HA 0.310 4.479 4.170 -0.000 0.000 0.290 54 I C -0.653 175.459 176.117 -0.008 0.000 0.999 54 I CA -0.795 60.497 61.300 -0.014 0.000 1.124 54 I CB 1.999 39.982 38.000 -0.028 0.000 1.289 54 I HN 0.371 nan 8.210 nan 0.000 0.441 55 D N 5.903 126.300 120.400 -0.006 0.000 2.629 55 D HA 0.486 5.126 4.640 -0.000 0.000 0.250 55 D C -1.502 174.799 176.300 0.001 0.000 1.126 55 D CA -0.428 53.573 54.000 0.001 0.000 0.852 55 D CB 1.998 42.800 40.800 0.005 0.000 1.335 55 D HN 0.254 nan 8.370 nan 0.000 0.518 56 L N 3.558 124.786 121.223 0.008 0.000 2.294 56 L HA 0.515 4.855 4.340 -0.000 0.000 0.283 56 L C -1.022 175.862 176.870 0.024 0.000 1.015 56 L CA -0.267 54.581 54.840 0.013 0.000 0.831 56 L CB 0.815 42.884 42.059 0.017 0.000 1.217 56 L HN 0.292 nan 8.230 nan 0.000 0.420 57 K N 5.883 126.296 120.400 0.021 0.000 2.206 57 K HA 0.668 4.988 4.320 -0.000 0.000 0.264 57 K C -1.359 175.258 176.600 0.028 0.000 0.967 57 K CA -0.610 55.690 56.287 0.022 0.000 0.844 57 K CB 1.639 34.145 32.500 0.011 0.000 1.099 57 K HN 0.583 nan 8.250 nan 0.000 0.441 58 L N 2.601 123.844 121.223 0.032 0.000 2.354 58 L HA 0.524 4.864 4.340 -0.000 0.000 0.269 58 L C -0.487 176.369 176.870 -0.023 0.000 1.005 58 L CA -0.958 53.904 54.840 0.036 0.000 0.819 58 L CB 1.963 44.083 42.059 0.102 0.000 1.311 58 L HN 0.372 nan 8.230 nan 0.000 0.423 59 K N 1.966 122.347 120.400 -0.032 0.000 2.413 59 K HA 0.277 4.596 4.320 -0.000 0.000 0.257 59 K C -1.206 175.323 176.600 -0.117 0.000 0.946 59 K CA -0.716 55.523 56.287 -0.079 0.000 0.823 59 K CB 1.440 33.916 32.500 -0.040 0.000 1.109 59 K HN 0.574 nan 8.250 nan 0.000 0.427 60 D N 2.911 123.161 120.400 -0.251 0.000 2.699 60 D HA -0.201 4.439 4.640 -0.000 0.000 0.239 60 D C -0.697 175.468 176.300 -0.225 0.000 1.136 60 D CA 0.990 54.803 54.000 -0.312 0.000 0.668 60 D CB -1.086 39.638 40.800 -0.126 0.000 1.060 60 D HN 0.750 nan 8.370 nan 0.000 0.429 61 Y N -1.940 118.248 120.300 -0.188 0.000 4.079 61 Y HA -0.223 4.326 4.550 -0.000 0.000 0.223 61 Y C 1.772 177.701 175.900 0.049 0.000 1.155 61 Y CA 1.733 59.697 58.100 -0.227 0.000 1.805 61 Y CB -1.940 36.235 38.460 -0.475 0.000 1.571 61 Y HN 0.554 nan 8.280 nan 0.000 0.654 62 G N -2.401 106.490 108.800 0.152 0.000 2.217 62 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.246 62 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.246 62 G C 0.886 175.943 174.900 0.262 0.000 0.990 62 G CA 0.256 45.493 45.100 0.228 0.000 0.627 62 G HN 0.587 nan 8.290 nan 0.000 0.522 63 V N 0.671 120.635 119.914 0.084 0.000 2.407 63 V HA -0.060 4.060 4.120 -0.000 0.000 0.248 63 V C 2.274 178.433 176.094 0.108 0.000 1.055 63 V CA 2.937 65.241 62.300 0.006 0.000 1.049 63 V CB -0.150 31.502 31.823 -0.286 0.000 0.662 63 V HN 0.563 nan 8.190 nan 0.000 0.455 64 D N -1.660 118.776 120.400 0.060 0.000 2.323 64 D HA 0.104 4.743 4.640 -0.000 0.000 0.218 64 D C 0.241 176.574 176.300 0.055 0.000 0.973 64 D CA 0.319 54.355 54.000 0.061 0.000 0.890 64 D CB 0.586 41.399 40.800 0.021 0.000 1.011 64 D HN 0.266 nan 8.370 nan 0.000 0.499 65 L N 0.432 121.683 121.223 0.046 0.000 2.513 65 L HA 0.495 4.835 4.340 -0.000 0.000 0.261 65 L C -1.871 175.024 176.870 0.041 0.000 0.945 65 L CA -0.526 54.334 54.840 0.034 0.000 0.848 65 L CB 2.051 44.119 42.059 0.015 0.000 1.334 65 L HN -0.087 nan 8.230 nan 0.000 0.407 66 I N 3.910 124.495 120.570 0.025 0.000 2.476 66 I HA 0.435 4.605 4.170 -0.000 0.000 0.281 66 I C -0.862 175.256 176.117 0.001 0.000 1.040 66 I CA -0.318 60.995 61.300 0.023 0.000 1.094 66 I CB 1.789 39.791 38.000 0.004 0.000 1.219 66 I HN 0.599 nan 8.210 nan 0.000 0.450 67 E N 6.429 126.632 120.200 0.005 0.000 2.182 67 E HA 0.521 4.871 4.350 -0.000 0.000 0.258 67 E C -1.638 174.958 176.600 -0.007 0.000 0.879 67 E CA -0.581 55.815 56.400 -0.006 0.000 0.754 67 E CB 1.900 31.598 29.700 -0.003 0.000 1.162 67 E HN 0.323 nan 8.360 nan 0.000 0.419 68 V N 3.453 123.356 119.914 -0.018 0.000 2.398 68 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 68 V C -0.161 175.922 176.094 -0.018 0.000 1.026 68 V CA -0.476 61.812 62.300 -0.020 0.000 0.868 68 V CB 1.532 33.335 31.823 -0.034 0.000 0.982 68 V HN 0.609 nan 8.190 nan 0.000 0.443 69 S N 3.376 119.070 115.700 -0.011 0.000 2.500 69 S HA 0.776 5.245 4.470 -0.000 0.000 0.301 69 S C -1.194 173.404 174.600 -0.004 0.000 1.092 69 S CA -0.671 57.528 58.200 -0.003 0.000 1.030 69 S CB 1.426 64.630 63.200 0.006 0.000 1.031 69 S HN 1.042 nan 8.310 nan 0.000 0.483 70 D N 1.160 121.561 120.400 0.001 0.000 2.596 70 D HA 0.340 4.980 4.640 -0.000 0.000 0.262 70 D C -0.752 175.553 176.300 0.008 0.000 1.210 70 D CA -0.752 53.248 54.000 -0.000 0.000 0.873 70 D CB 0.499 41.294 40.800 -0.009 0.000 1.408 70 D HN 0.329 nan 8.370 nan 0.000 0.441 71 N N -0.170 118.533 118.700 0.005 0.000 2.635 71 N HA 0.281 5.021 4.740 -0.000 0.000 0.307 71 N C 0.258 175.769 175.510 0.002 0.000 1.433 71 N CA -0.559 52.495 53.050 0.006 0.000 0.973 71 N CB 0.577 39.066 38.487 0.002 0.000 1.304 71 N HN 0.537 nan 8.380 nan 0.000 0.507 72 G N -0.254 108.550 108.800 0.007 0.000 2.494 72 G HA2 0.128 4.087 3.960 -0.000 0.000 0.270 72 G HA3 0.128 4.087 3.960 -0.000 0.000 0.270 72 G C 1.240 176.146 174.900 0.009 0.000 1.423 72 G CA -0.148 44.957 45.100 0.008 0.000 1.055 72 G HN 0.522 nan 8.290 nan 0.000 0.536 73 C N -1.495 117.816 119.300 0.018 0.000 2.432 73 C HA 0.481 4.940 4.460 -0.000 0.000 0.282 73 C C 1.647 176.681 174.990 0.073 0.000 1.388 73 C CA -0.025 58.998 59.018 0.009 0.000 1.777 73 C CB -1.770 25.996 27.740 0.042 0.000 1.882 73 C HN 2.062 nan 8.230 nan 0.000 0.520 74 G N -0.232 108.634 108.800 0.110 0.000 2.828 74 G HA2 0.029 3.989 3.960 -0.000 0.000 0.463 74 G HA3 0.029 3.989 3.960 -0.000 0.000 0.463 74 G C -0.814 174.235 174.900 0.249 0.000 1.394 74 G CA -0.293 44.905 45.100 0.164 0.000 0.862 74 G HN 1.028 nan 8.290 nan 0.000 0.540 75 V N 0.680 120.751 119.914 0.262 0.000 2.435 75 V HA 0.554 4.674 4.120 -0.000 0.000 0.290 75 V C 0.624 176.894 176.094 0.293 0.000 1.030 75 V CA -0.299 62.172 62.300 0.285 0.000 0.881 75 V CB 1.572 33.593 31.823 0.330 0.000 0.983 75 V HN 0.884 nan 8.190 nan 0.000 0.445 76 E N 2.376 122.562 120.200 -0.023 0.000 2.331 76 E HA 0.145 4.495 4.350 -0.000 0.000 0.272 76 E C 1.014 177.291 176.600 -0.539 0.000 1.036 76 E CA -0.152 56.052 56.400 -0.327 0.000 0.864 76 E CB 1.107 30.470 29.700 -0.562 0.000 1.035 76 E HN 0.782 nan 8.360 nan 0.000 0.408 77 E N 3.154 122.802 120.200 -0.919 0.000 2.086 77 E HA -0.317 4.032 4.350 -0.000 0.000 0.200 77 E C 1.415 177.545 176.600 -0.783 0.000 1.012 77 E CA 2.148 57.632 56.400 -1.528 0.000 0.812 77 E CB 0.015 29.218 29.700 -0.829 0.000 0.743 77 E HN 0.709 nan 8.360 nan 0.000 0.453 78 E N -0.471 119.491 120.200 -0.396 0.000 2.396 78 E HA -0.199 4.150 4.350 -0.000 0.000 0.200 78 E C 0.771 177.314 176.600 -0.094 0.000 1.023 78 E CA 0.940 57.224 56.400 -0.193 0.000 0.857 78 E CB -0.156 29.459 29.700 -0.141 0.000 0.775 78 E HN 0.276 nan 8.360 nan 0.000 0.525 79 N N -0.417 118.240 118.700 -0.071 0.000 2.203 79 N HA 0.066 4.806 4.740 -0.000 0.000 0.207 79 N C 0.635 176.306 175.510 0.269 0.000 1.130 79 N CA -0.114 52.982 53.050 0.077 0.000 0.861 79 N CB 0.049 38.571 38.487 0.059 0.000 1.005 79 N HN 0.079 nan 8.380 nan 0.000 0.507 80 F N 2.030 121.997 119.950 0.028 0.000 2.095 80 F HA -0.055 4.472 4.527 0.000 0.000 0.298 80 F C 2.216 178.076 175.800 0.100 0.000 1.104 80 F CA 0.844 58.882 58.000 0.064 0.000 1.232 80 F CB -0.493 38.524 39.000 0.029 0.000 0.987 80 F HN 0.113 nan 8.300 nan 0.000 0.475 81 E N -0.820 119.540 120.200 0.267 0.000 2.482 81 E HA -0.010 4.339 4.350 -0.000 0.000 0.196 81 E C 2.165 178.850 176.600 0.140 0.000 1.047 81 E CA 0.473 56.978 56.400 0.174 0.000 0.869 81 E CB -0.234 29.534 29.700 0.113 0.000 0.836 81 E HN 0.400 nan 8.360 nan 0.000 0.520 82 G N 0.173 109.054 108.800 0.136 0.000 2.921 82 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.213 82 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.213 82 G C 1.424 176.369 174.900 0.075 0.000 1.143 82 G CA -0.318 44.836 45.100 0.088 0.000 0.764 82 G HN 0.092 nan 8.290 nan 0.000 0.542 83 L N 0.917 122.199 121.223 0.098 0.000 2.085 83 L HA -0.122 4.218 4.340 -0.000 0.000 0.218 83 L C 1.117 177.977 176.870 -0.018 0.000 1.080 83 L CA 1.076 55.938 54.840 0.037 0.000 0.776 83 L CB -0.474 41.597 42.059 0.020 0.000 0.891 83 L HN 0.067 nan 8.230 nan 0.000 0.437 84 T N 1.035 115.586 114.554 -0.004 0.000 2.910 84 T HA 0.541 4.891 4.350 -0.000 0.000 0.323 84 T C -0.376 174.331 174.700 0.011 0.000 1.091 84 T CA -0.030 62.057 62.100 -0.022 0.000 0.960 84 T CB 0.861 69.715 68.868 -0.023 0.000 1.024 84 T HN 0.058 nan 8.240 nan 0.000 0.509 110 A N 1.948 124.752 122.820 -0.026 0.000 1.933 110 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 110 A C 1.745 179.291 177.584 -0.064 0.000 1.175 110 A CA 1.344 53.359 52.037 -0.036 0.000 0.628 110 A CB -0.651 18.329 19.000 -0.033 0.000 0.814 110 A HN 0.631 nan 8.150 nan 0.000 0.444 111 L N 0.314 121.485 121.223 -0.086 0.000 2.131 111 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 111 L C 3.019 179.794 176.870 -0.159 0.000 1.092 111 L CA 1.754 56.507 54.840 -0.144 0.000 0.759 111 L CB -0.485 41.467 42.059 -0.179 0.000 0.903 111 L HN 0.697 nan 8.230 nan 0.000 0.435 112 S N -0.678 114.960 115.700 -0.102 0.000 2.362 112 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 112 S C 2.271 176.846 174.600 -0.041 0.000 1.032 112 S CA 0.941 59.096 58.200 -0.075 0.000 0.973 112 S CB -0.366 62.812 63.200 -0.038 0.000 0.849 112 S HN 0.513 nan 8.310 nan 0.000 0.465 113 S N 3.034 118.717 115.700 -0.028 0.000 2.359 113 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 113 S C 1.976 176.573 174.600 -0.006 0.000 1.039 113 S CA 1.516 59.713 58.200 -0.004 0.000 1.042 113 S CB -1.337 61.864 63.200 0.002 0.000 0.915 113 S HN 0.518 nan 8.310 nan 0.000 0.439 114 L N 0.774 121.973 121.223 -0.041 0.000 2.013 114 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 114 L C 3.058 179.911 176.870 -0.029 0.000 1.073 114 L CA 1.590 56.395 54.840 -0.059 0.000 0.753 114 L CB -0.921 41.080 42.059 -0.097 0.000 0.890 114 L HN 0.488 nan 8.230 nan 0.000 0.432 115 C N -0.522 118.752 119.300 -0.043 0.000 2.413 115 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 115 C C 3.052 178.136 174.990 0.156 0.000 1.248 115 C CA 0.779 59.806 59.018 0.015 0.000 1.742 115 C CB -1.102 26.609 27.740 -0.048 0.000 2.017 115 C HN 0.636 nan 8.230 nan 0.000 0.481 116 A N -0.486 122.392 122.820 0.097 0.000 2.121 116 A HA 0.042 4.361 4.320 -0.000 0.000 0.218 116 A C 1.774 179.384 177.584 0.042 0.000 1.154 116 A CA 1.256 53.351 52.037 0.097 0.000 0.679 116 A CB -0.335 18.696 19.000 0.052 0.000 0.795 116 A HN 0.685 nan 8.150 nan 0.000 0.458 117 L N -0.806 120.452 121.223 0.058 0.000 2.858 117 L HA 0.218 4.558 4.340 -0.000 0.000 0.251 117 L C 0.582 177.471 176.870 0.032 0.000 1.149 117 L CA 0.354 55.224 54.840 0.050 0.000 0.955 117 L CB 0.173 42.302 42.059 0.117 0.000 1.289 117 L HN 0.445 nan 8.230 nan 0.000 0.542 118 S N -2.868 112.887 115.700 0.092 0.000 2.727 118 S HA 0.412 4.881 4.470 -0.000 0.000 0.278 118 S C -1.704 173.026 174.600 0.216 0.000 1.186 118 S CA -1.013 57.253 58.200 0.110 0.000 0.836 118 S CB 1.967 65.163 63.200 -0.008 0.000 1.186 118 S HN -0.068 nan 8.310 nan 0.000 0.499 119 D N 1.234 121.712 120.400 0.130 0.000 2.392 119 D HA 0.508 5.147 4.640 -0.000 0.000 0.228 119 D C -0.849 175.471 176.300 0.033 0.000 1.074 119 D CA -0.118 53.922 54.000 0.068 0.000 0.838 119 D CB 1.764 42.594 40.800 0.050 0.000 1.067 119 D HN 0.376 nan 8.370 nan 0.000 0.511 120 V N 2.747 122.681 119.914 0.033 0.000 2.394 120 V HA 0.327 4.447 4.120 -0.000 0.000 0.282 120 V C 0.443 176.605 176.094 0.114 0.000 1.031 120 V CA -0.248 62.067 62.300 0.025 0.000 0.881 120 V CB 1.682 33.465 31.823 -0.066 0.000 0.982 120 V HN 0.461 nan 8.190 nan 0.000 0.451 121 T N 6.474 121.061 114.554 0.055 0.000 2.829 121 T HA 0.734 5.084 4.350 -0.000 0.000 0.280 121 T C -0.443 174.270 174.700 0.022 0.000 0.999 121 T CA -0.291 61.835 62.100 0.043 0.000 0.983 121 T CB 1.460 70.307 68.868 -0.034 0.000 0.968 121 T HN 0.386 nan 8.240 nan 0.000 0.446 122 I N 2.469 123.060 120.570 0.035 0.000 2.619 122 I HA 0.504 4.673 4.170 -0.000 0.000 0.292 122 I C -0.206 175.841 176.117 -0.116 0.000 1.100 122 I CA -0.815 60.476 61.300 -0.014 0.000 1.043 122 I CB 2.349 40.388 38.000 0.065 0.000 1.239 122 I HN 0.729 nan 8.210 nan 0.000 0.420 123 S N 3.095 118.714 115.700 -0.135 0.000 2.542 123 S HA 0.859 5.328 4.470 -0.000 0.000 0.293 123 S C -0.695 173.877 174.600 -0.047 0.000 1.089 123 S CA -0.592 57.505 58.200 -0.171 0.000 0.961 123 S CB 2.427 65.444 63.200 -0.305 0.000 1.062 123 S HN 0.701 nan 8.310 nan 0.000 0.483 124 T N 0.104 114.667 114.554 0.015 0.000 2.886 124 T HA 0.555 4.904 4.350 -0.000 0.000 0.330 124 T C -2.013 172.792 174.700 0.175 0.000 1.488 124 T CA -0.460 61.694 62.100 0.091 0.000 1.054 124 T CB 1.328 70.247 68.868 0.085 0.000 1.348 124 T HN 1.373 nan 8.240 nan 0.000 0.489 125 C N 5.031 124.435 119.300 0.174 0.000 2.599 125 C HA 0.576 5.036 4.460 -0.000 0.000 0.354 125 C C -0.239 174.857 174.990 0.176 0.000 1.092 125 C CA -0.575 58.552 59.018 0.182 0.000 1.280 125 C CB -0.145 27.675 27.740 0.133 0.000 1.829 125 C HN 1.063 nan 8.230 nan 0.000 0.454 126 H N 3.270 122.397 119.070 0.095 0.000 2.597 126 H HA 0.354 4.910 4.556 -0.000 0.000 0.370 126 H C 1.121 176.473 175.328 0.040 0.000 1.281 126 H CA 0.763 56.848 56.048 0.062 0.000 1.422 126 H CB 2.006 31.796 29.762 0.047 0.000 1.524 126 H HN 0.871 nan 8.280 nan 0.000 0.607 127 A N 1.795 124.288 122.820 -0.545 0.000 1.969 127 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 127 A C 2.140 179.660 177.584 -0.107 0.000 1.169 127 A CA 1.592 53.459 52.037 -0.284 0.000 0.635 127 A CB -0.575 18.228 19.000 -0.329 0.000 0.810 127 A HN 0.686 nan 8.150 nan 0.000 0.445 128 S N -0.993 114.715 115.700 0.013 0.000 2.631 128 S HA 0.576 5.046 4.470 -0.000 0.000 0.217 128 S C 0.620 175.292 174.600 0.121 0.000 0.958 128 S CA 0.200 58.480 58.200 0.132 0.000 0.920 128 S CB -0.441 62.907 63.200 0.247 0.000 0.776 128 S HN 0.782 nan 8.310 nan 0.000 0.517 129 A N 0.953 123.844 122.820 0.117 0.000 2.312 129 A HA 0.767 5.087 4.320 -0.000 0.000 0.328 129 A C 0.749 178.367 177.584 0.057 0.000 1.158 129 A CA -0.772 51.318 52.037 0.089 0.000 0.821 129 A CB 1.145 20.219 19.000 0.123 0.000 1.170 129 A HN 0.171 nan 8.150 nan 0.000 0.490 130 K N 0.013 120.440 120.400 0.045 0.000 2.352 130 K HA 0.364 4.684 4.320 -0.000 0.000 0.194 130 K C -0.554 176.067 176.600 0.037 0.000 1.038 130 K CA 0.761 57.067 56.287 0.032 0.000 1.023 130 K CB 0.420 32.933 32.500 0.021 0.000 0.840 130 K HN 0.461 nan 8.250 nan 0.000 0.519 131 V N -0.030 119.916 119.914 0.055 0.000 2.817 131 V HA 0.443 4.563 4.120 -0.000 0.000 0.303 131 V C 0.287 176.446 176.094 0.108 0.000 1.151 131 V CA -1.099 61.239 62.300 0.064 0.000 0.929 131 V CB 1.544 33.397 31.823 0.050 0.000 1.030 131 V HN 0.220 nan 8.190 nan 0.000 0.427 132 G N 2.754 111.631 108.800 0.128 0.000 2.683 132 G HA2 0.521 4.481 3.960 -0.000 0.000 0.260 132 G HA3 0.521 4.481 3.960 -0.000 0.000 0.260 132 G C -0.213 174.817 174.900 0.216 0.000 1.238 132 G CA 0.094 45.306 45.100 0.187 0.000 0.934 132 G HN 0.677 nan 8.290 nan 0.000 0.534 133 T N -0.763 113.923 114.554 0.220 0.000 2.909 133 T HA 0.547 4.897 4.350 -0.000 0.000 0.299 133 T C -0.410 174.295 174.700 0.008 0.000 1.073 133 T CA -0.611 61.589 62.100 0.166 0.000 0.999 133 T CB 2.085 71.121 68.868 0.281 0.000 1.098 133 T HN 0.570 nan 8.240 nan 0.000 0.477 134 R N 2.294 122.762 120.500 -0.054 0.000 2.437 134 R HA 0.693 5.033 4.340 -0.000 0.000 0.310 134 R C -1.464 174.702 176.300 -0.223 0.000 0.955 134 R CA -0.654 55.316 56.100 -0.218 0.000 0.851 134 R CB 0.531 30.648 30.300 -0.306 0.000 1.161 134 R HN 0.553 nan 8.270 nan 0.000 0.446 135 L N 5.407 126.466 121.223 -0.272 0.000 2.362 135 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 135 L C -0.406 176.257 176.870 -0.345 0.000 0.998 135 L CA -0.802 53.803 54.840 -0.393 0.000 0.820 135 L CB 2.170 43.890 42.059 -0.566 0.000 1.270 135 L HN 0.544 nan 8.230 nan 0.000 0.415 136 M N 3.056 122.408 119.600 -0.413 0.000 2.294 136 M HA 0.534 5.014 4.480 -0.000 0.000 0.335 136 M C -1.298 174.767 176.300 -0.391 0.000 1.079 136 M CA -0.277 54.880 55.300 -0.239 0.000 0.982 136 M CB 1.811 34.315 32.600 -0.160 0.000 1.651 136 M HN 0.266 nan 8.290 nan 0.000 0.437 137 F N 0.632 120.515 119.950 -0.112 0.000 2.522 137 F HA 0.402 4.929 4.527 -0.001 0.000 0.324 137 F C 0.328 176.040 175.800 -0.147 0.000 1.077 137 F CA -1.007 56.930 58.000 -0.106 0.000 0.944 137 F CB 1.175 40.122 39.000 -0.088 0.000 1.175 137 F HN 0.554 nan 8.300 nan 0.000 0.468 138 D N -0.698 119.729 120.400 0.045 0.000 2.451 138 D HA 0.103 4.743 4.640 -0.000 0.000 0.259 138 D C 0.839 177.085 176.300 -0.088 0.000 1.201 138 D CA -0.222 53.709 54.000 -0.115 0.000 1.028 138 D CB 0.306 41.068 40.800 -0.064 0.000 1.095 138 D HN 0.470 nan 8.370 nan 0.000 0.539 139 H N -0.872 118.233 119.070 0.058 0.000 2.543 139 H HA -0.019 4.537 4.556 -0.000 0.000 0.286 139 H C 0.480 175.831 175.328 0.039 0.000 1.037 139 H CA 0.877 56.950 56.048 0.043 0.000 1.250 139 H CB -0.409 29.373 29.762 0.034 0.000 1.373 139 H HN 0.521 nan 8.280 nan 0.000 0.580 140 N N -0.464 118.314 118.700 0.129 0.000 2.336 140 N HA 0.085 4.825 4.740 -0.000 0.000 0.189 140 N C 1.028 176.590 175.510 0.085 0.000 1.113 140 N CA 0.343 53.449 53.050 0.093 0.000 0.858 140 N CB 0.796 39.328 38.487 0.074 0.000 0.970 140 N HN 0.338 nan 8.380 nan 0.000 0.471 141 G N 1.206 110.068 108.800 0.104 0.000 2.148 141 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 141 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 141 G C -0.121 174.944 174.900 0.275 0.000 0.981 141 G CA 0.040 45.217 45.100 0.128 0.000 0.670 141 G HN 0.255 nan 8.290 nan 0.000 0.528 142 K N -0.076 120.442 120.400 0.197 0.000 2.143 142 K HA 0.552 4.872 4.320 -0.000 0.000 0.272 142 K C 0.675 177.307 176.600 0.053 0.000 1.001 142 K CA -0.827 55.539 56.287 0.133 0.000 0.915 142 K CB 1.379 33.913 32.500 0.058 0.000 1.047 142 K HN 0.227 nan 8.250 nan 0.000 0.458 143 I N 4.428 124.946 120.570 -0.087 0.000 2.578 143 I HA -0.084 4.086 4.170 -0.000 0.000 0.286 143 I C 1.442 177.422 176.117 -0.228 0.000 1.126 143 I CA 0.212 61.290 61.300 -0.371 0.000 1.380 143 I CB 0.108 37.895 38.000 -0.355 0.000 1.408 143 I HN 0.607 nan 8.210 nan 0.000 0.532 144 I N 4.339 124.763 120.570 -0.243 0.000 2.162 144 I HA -0.105 4.065 4.170 -0.000 0.000 0.238 144 I C 1.186 177.216 176.117 -0.145 0.000 1.076 144 I CA 1.197 62.407 61.300 -0.150 0.000 1.353 144 I CB -0.029 37.893 38.000 -0.131 0.000 1.063 144 I HN 0.630 nan 8.210 nan 0.000 0.408 145 Q N 1.066 120.753 119.800 -0.189 0.000 2.397 145 Q HA 0.378 4.718 4.340 -0.000 0.000 0.275 145 Q C -1.063 174.827 176.000 -0.183 0.000 1.090 145 Q CA -0.725 54.990 55.803 -0.147 0.000 0.809 145 Q CB 2.421 31.090 28.738 -0.116 0.000 1.362 145 Q HN 0.013 nan 8.270 nan 0.000 0.431 146 K N 2.005 122.336 120.400 -0.116 0.000 2.601 146 K HA 0.439 4.759 4.320 -0.000 0.000 0.249 146 K C -1.687 174.897 176.600 -0.027 0.000 0.966 146 K CA -0.238 55.993 56.287 -0.093 0.000 0.827 146 K CB 1.603 34.070 32.500 -0.055 0.000 1.178 146 K HN 0.769 nan 8.250 nan 0.000 0.437 147 T N 1.003 115.552 114.554 -0.009 0.000 2.883 147 T HA 0.552 4.902 4.350 -0.000 0.000 0.301 147 T C -2.930 171.821 174.700 0.085 0.000 1.158 147 T CA -2.061 60.060 62.100 0.036 0.000 1.007 147 T CB 1.788 70.678 68.868 0.037 0.000 1.186 147 T HN 0.235 nan 8.240 nan 0.000 0.499 148 P HA 0.363 nan 4.420 nan 0.000 0.269 148 P C -1.686 175.727 177.300 0.189 0.000 1.215 148 P CA -0.081 63.091 63.100 0.121 0.000 0.780 148 P CB 0.087 31.832 31.700 0.075 0.000 0.898 149 Y N 2.870 123.186 120.300 0.027 0.000 2.358 149 Y HA 0.323 4.873 4.550 -0.000 0.000 0.324 149 Y C -2.617 173.296 175.900 0.022 0.000 1.123 149 Y CA -2.426 55.684 58.100 0.017 0.000 1.067 149 Y CB 1.900 40.367 38.460 0.010 0.000 1.230 149 Y HN 0.283 nan 8.280 nan 0.000 0.429 150 P HA 0.253 nan 4.420 nan 0.000 0.274 150 P C -1.337 175.840 177.300 -0.205 0.000 1.291 150 P CA 0.085 63.049 63.100 -0.227 0.000 0.815 150 P CB 0.488 32.039 31.700 -0.249 0.000 0.897 151 R N 3.698 124.193 120.500 -0.008 0.000 2.663 151 R HA 0.663 5.003 4.340 -0.000 0.000 0.267 151 R C -2.839 173.497 176.300 0.059 0.000 1.038 151 R CA -1.648 54.489 56.100 0.062 0.000 0.886 151 R CB -0.271 30.161 30.300 0.219 0.000 1.249 151 R HN 0.119 nan 8.270 nan 0.000 0.463 152 P HA 0.058 nan 4.420 nan 0.000 0.280 152 P C -0.853 176.473 177.300 0.044 0.000 1.278 152 P CA -0.586 62.534 63.100 0.033 0.000 0.787 152 P CB 0.522 32.235 31.700 0.022 0.000 1.163 153 R N -0.520 119.995 120.500 0.025 0.000 2.590 153 R HA 0.421 4.761 4.340 -0.000 0.000 0.274 153 R C 0.420 176.738 176.300 0.030 0.000 1.061 153 R CA 1.004 57.117 56.100 0.022 0.000 1.081 153 R CB -0.506 29.786 30.300 -0.013 0.000 0.984 153 R HN 0.868 nan 8.270 nan 0.000 0.448 154 G N 1.117 109.945 108.800 0.045 0.000 2.302 154 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.276 154 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.276 154 G C -1.390 173.546 174.900 0.059 0.000 1.316 154 G CA -0.535 44.591 45.100 0.044 0.000 0.988 154 G HN 0.637 nan 8.290 nan 0.000 0.479 155 T N 0.064 114.642 114.554 0.040 0.000 2.923 155 T HA 0.714 5.063 4.350 -0.000 0.000 0.311 155 T C -1.000 173.706 174.700 0.010 0.000 1.183 155 T CA -0.184 61.934 62.100 0.030 0.000 1.020 155 T CB 2.043 70.927 68.868 0.027 0.000 1.165 155 T HN 0.819 nan 8.240 nan 0.000 0.482 156 T N 2.100 116.650 114.554 -0.006 0.000 2.881 156 T HA 0.561 4.911 4.350 -0.000 0.000 0.291 156 T C -0.570 174.107 174.700 -0.037 0.000 0.990 156 T CA -0.501 61.588 62.100 -0.018 0.000 0.976 156 T CB 1.135 69.994 68.868 -0.015 0.000 0.970 156 T HN 0.382 nan 8.240 nan 0.000 0.438 157 V N 3.112 123.004 119.914 -0.037 0.000 2.398 157 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 157 V C 0.025 176.094 176.094 -0.042 0.000 1.026 157 V CA -0.660 61.611 62.300 -0.047 0.000 0.868 157 V CB 1.795 33.581 31.823 -0.060 0.000 0.982 157 V HN 0.927 nan 8.190 nan 0.000 0.443 158 S N 3.619 119.296 115.700 -0.039 0.000 2.530 158 S HA 0.512 4.982 4.470 -0.000 0.000 0.322 158 S C -0.365 174.218 174.600 -0.029 0.000 1.085 158 S CA -0.486 57.697 58.200 -0.030 0.000 1.096 158 S CB 1.582 64.766 63.200 -0.027 0.000 0.988 158 S HN 0.454 nan 8.310 nan 0.000 0.466 159 V N 4.673 124.568 119.914 -0.032 0.000 2.318 159 V HA 0.314 4.433 4.120 -0.000 0.000 0.271 159 V C -0.042 176.042 176.094 -0.017 0.000 1.030 159 V CA -0.472 61.804 62.300 -0.040 0.000 0.844 159 V CB 0.766 32.545 31.823 -0.073 0.000 1.015 159 V HN 0.781 nan 8.190 nan 0.000 0.460 160 Q N 3.468 123.270 119.800 0.003 0.000 2.303 160 Q HA 0.471 4.811 4.340 -0.000 0.000 0.257 160 Q C -0.389 175.643 176.000 0.052 0.000 0.941 160 Q CA -0.366 55.454 55.803 0.028 0.000 0.931 160 Q CB 1.078 29.834 28.738 0.030 0.000 1.215 160 Q HN 0.712 nan 8.270 nan 0.000 0.437 161 Q N 1.246 121.093 119.800 0.078 0.000 2.455 161 Q HA -0.212 4.127 4.340 -0.000 0.000 0.343 161 Q C -0.857 175.218 176.000 0.124 0.000 1.458 161 Q CA -0.120 55.771 55.803 0.146 0.000 0.923 161 Q CB -1.136 27.696 28.738 0.157 0.000 1.149 161 Q HN 0.512 nan 8.270 nan 0.000 0.357 162 L N 1.314 122.540 121.223 0.006 0.000 2.540 162 L HA 0.010 4.350 4.340 -0.000 0.000 0.276 162 L C 0.375 177.118 176.870 -0.212 0.000 1.212 162 L CA 1.230 55.870 54.840 -0.334 0.000 0.893 162 L CB -0.301 41.324 42.059 -0.724 0.000 1.138 162 L HN 0.484 nan 8.230 nan 0.000 0.491 163 F N 1.486 121.486 119.950 0.083 0.000 2.926 163 F HA -0.277 4.249 4.527 -0.000 0.000 0.288 163 F C 1.725 177.655 175.800 0.215 0.000 0.756 163 F CA 0.937 59.000 58.000 0.105 0.000 1.292 163 F CB -2.634 36.407 39.000 0.068 0.000 1.482 163 F HN 0.603 nan 8.300 nan 0.000 0.400 164 S N -1.192 114.698 115.700 0.317 0.000 2.406 164 S HA -0.131 4.338 4.470 -0.000 0.000 0.228 164 S C 1.959 176.574 174.600 0.024 0.000 1.020 164 S CA 1.272 59.554 58.200 0.135 0.000 0.965 164 S CB -0.675 62.565 63.200 0.068 0.000 0.798 164 S HN 0.621 nan 8.310 nan 0.000 0.488 165 T N 0.156 114.705 114.554 -0.009 0.000 3.072 165 T HA 0.227 4.577 4.350 -0.000 0.000 0.266 165 T C 0.591 175.275 174.700 -0.027 0.000 1.127 165 T CA 0.326 62.362 62.100 -0.106 0.000 1.107 165 T CB -0.596 68.117 68.868 -0.258 0.000 0.910 165 T HN 0.410 nan 8.240 nan 0.000 0.513 166 L N 1.320 122.575 121.223 0.053 0.000 2.433 166 L HA 0.356 4.696 4.340 -0.000 0.000 0.256 166 L C -2.006 174.916 176.870 0.087 0.000 1.063 166 L CA -2.301 52.569 54.840 0.050 0.000 0.922 166 L CB 1.913 43.997 42.059 0.042 0.000 1.238 166 L HN -0.115 nan 8.230 nan 0.000 0.466 167 P HA -0.218 nan 4.420 nan 0.000 0.218 167 P C 1.754 179.117 177.300 0.104 0.000 1.152 167 P CA 1.133 64.271 63.100 0.064 0.000 0.857 167 P CB 0.316 32.026 31.700 0.017 0.000 0.787 168 V N -0.362 119.585 119.914 0.055 0.000 2.261 168 V HA -0.220 3.899 4.120 -0.000 0.000 0.246 168 V C 2.569 178.682 176.094 0.031 0.000 1.047 168 V CA 1.707 64.028 62.300 0.036 0.000 1.015 168 V CB -0.970 30.853 31.823 -0.001 0.000 0.642 168 V HN 0.049 nan 8.190 nan 0.000 0.446 169 R N -0.966 119.524 120.500 -0.017 0.000 2.115 169 R HA -0.139 4.200 4.340 -0.000 0.000 0.230 169 R C 2.349 178.669 176.300 0.033 0.000 1.111 169 R CA 1.327 57.339 56.100 -0.146 0.000 0.976 169 R CB -0.740 29.299 30.300 -0.434 0.000 0.870 169 R HN 0.687 nan 8.270 nan 0.000 0.445 170 H N 0.777 119.929 119.070 0.136 0.000 2.293 170 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 170 H C 1.788 177.257 175.328 0.235 0.000 1.082 170 H CA 1.947 58.174 56.048 0.297 0.000 1.308 170 H CB 0.309 30.205 29.762 0.223 0.000 1.375 170 H HN -0.104 nan 8.280 nan 0.000 0.495 171 K N 1.115 121.688 120.400 0.288 0.000 2.147 171 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 171 K C 2.280 178.937 176.600 0.094 0.000 1.049 171 K CA 1.539 57.935 56.287 0.182 0.000 0.936 171 K CB -0.166 32.417 32.500 0.140 0.000 0.722 171 K HN 0.401 nan 8.250 nan 0.000 0.446 172 E N -1.115 119.140 120.200 0.091 0.000 2.047 172 E HA -0.158 4.191 4.350 -0.000 0.000 0.191 172 E C 1.673 178.347 176.600 0.123 0.000 0.987 172 E CA 0.908 57.347 56.400 0.066 0.000 0.799 172 E CB -0.253 29.459 29.700 0.021 0.000 0.752 172 E HN 0.283 nan 8.360 nan 0.000 0.449 173 F N 2.097 122.034 119.950 -0.021 0.000 2.065 173 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 173 F C 2.061 177.851 175.800 -0.017 0.000 1.112 173 F CA 1.903 59.916 58.000 0.022 0.000 1.212 173 F CB -0.664 38.413 39.000 0.129 0.000 0.975 173 F HN 0.075 nan 8.300 nan 0.000 0.476 174 Q N -0.294 119.406 119.800 -0.167 0.000 2.084 174 Q HA -0.193 4.146 4.340 -0.000 0.000 0.202 174 Q C 2.376 178.301 176.000 -0.126 0.000 0.978 174 Q CA 1.722 57.381 55.803 -0.241 0.000 0.844 174 Q CB -0.274 28.383 28.738 -0.134 0.000 0.898 174 Q HN 0.441 nan 8.270 nan 0.000 0.426 175 R N 0.568 121.042 120.500 -0.044 0.000 2.081 175 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 175 R C 1.043 177.324 176.300 -0.032 0.000 1.131 175 R CA 1.066 57.150 56.100 -0.027 0.000 0.960 175 R CB -0.106 30.195 30.300 0.001 0.000 0.856 175 R HN 0.278 nan 8.270 nan 0.000 0.436 176 N N 0.850 119.547 118.700 -0.005 0.000 2.295 176 N HA -0.013 4.727 4.740 -0.000 0.000 0.221 176 N C 1.119 176.628 175.510 -0.002 0.000 1.129 176 N CA 0.051 53.105 53.050 0.007 0.000 0.836 176 N CB 0.471 38.985 38.487 0.046 0.000 1.040 176 N HN 0.109 nan 8.380 nan 0.000 0.494 177 I N 1.828 122.343 120.570 -0.092 0.000 2.248 177 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 177 I C 1.854 177.887 176.117 -0.140 0.000 1.107 177 I CA 1.660 62.859 61.300 -0.167 0.000 1.373 177 I CB 0.046 37.850 38.000 -0.326 0.000 1.055 177 I HN 0.008 nan 8.210 nan 0.000 0.418 178 K N 0.579 120.883 120.400 -0.159 0.000 2.001 178 K HA -0.273 4.047 4.320 -0.000 0.000 0.214 178 K C 2.043 178.637 176.600 -0.010 0.000 1.050 178 K CA 2.364 58.570 56.287 -0.136 0.000 0.934 178 K CB -0.446 31.993 32.500 -0.102 0.000 0.718 178 K HN 0.498 nan 8.250 nan 0.000 0.443 179 K N 0.798 121.204 120.400 0.008 0.000 2.296 179 K HA -0.028 4.292 4.320 -0.000 0.000 0.200 179 K C 1.670 178.312 176.600 0.070 0.000 1.048 179 K CA 1.011 57.318 56.287 0.034 0.000 0.966 179 K CB 0.216 32.726 32.500 0.018 0.000 0.754 179 K HN 0.034 nan 8.250 nan 0.000 0.466 180 E N 0.205 120.475 120.200 0.117 0.000 2.107 180 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 180 E C 1.666 178.396 176.600 0.217 0.000 0.982 180 E CA 0.948 57.462 56.400 0.191 0.000 0.809 180 E CB -0.178 29.724 29.700 0.338 0.000 0.756 180 E HN 0.424 nan 8.360 nan 0.000 0.459 181 Y N 1.414 121.752 120.300 0.063 0.000 2.220 181 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 181 Y C 2.252 178.172 175.900 0.033 0.000 1.129 181 Y CA 1.328 59.462 58.100 0.057 0.000 1.161 181 Y CB -0.363 38.076 38.460 -0.035 0.000 0.997 181 Y HN -0.027 nan 8.280 nan 0.000 0.522 182 A N 0.220 123.056 122.820 0.027 0.000 1.972 182 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 182 A C 2.274 179.811 177.584 -0.079 0.000 1.169 182 A CA 1.753 53.754 52.037 -0.060 0.000 0.635 182 A CB -0.677 18.334 19.000 0.018 0.000 0.810 182 A HN 0.477 nan 8.150 nan 0.000 0.446 183 K N -0.984 119.401 120.400 -0.025 0.000 2.288 183 K HA -0.032 4.288 4.320 -0.000 0.000 0.201 183 K C 1.982 178.564 176.600 -0.029 0.000 1.048 183 K CA 1.140 57.419 56.287 -0.014 0.000 0.956 183 K CB -0.156 32.356 32.500 0.021 0.000 0.746 183 K HN 0.598 nan 8.250 nan 0.000 0.461 184 M N 0.425 119.983 119.600 -0.071 0.000 2.248 184 M HA -0.097 4.383 4.480 -0.000 0.000 0.265 184 M C 1.672 177.876 176.300 -0.160 0.000 1.079 184 M CA 1.115 56.368 55.300 -0.078 0.000 1.150 184 M CB 0.070 32.630 32.600 -0.068 0.000 1.366 184 M HN -0.072 nan 8.290 nan 0.000 0.433 185 V N 1.383 121.097 119.914 -0.333 0.000 2.380 185 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 185 V C 2.466 178.380 176.094 -0.300 0.000 1.063 185 V CA 1.761 63.792 62.300 -0.448 0.000 1.055 185 V CB -1.008 30.498 31.823 -0.529 0.000 0.657 185 V HN 0.563 nan 8.190 nan 0.000 0.455 186 Q N -0.636 119.116 119.800 -0.080 0.000 2.119 186 Q HA -0.128 4.211 4.340 -0.000 0.000 0.201 186 Q C 2.403 178.519 176.000 0.192 0.000 0.972 186 Q CA 1.571 57.450 55.803 0.126 0.000 0.847 186 Q CB -0.178 28.582 28.738 0.037 0.000 0.903 186 Q HN 0.595 nan 8.270 nan 0.000 0.433 187 V N 1.097 121.067 119.914 0.093 0.000 2.307 187 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 187 V C 2.306 178.535 176.094 0.225 0.000 1.045 187 V CA 1.338 63.724 62.300 0.144 0.000 1.024 187 V CB -0.581 31.331 31.823 0.148 0.000 0.651 187 V HN 0.264 nan 8.190 nan 0.000 0.449 188 L N -0.006 121.302 121.223 0.142 0.000 2.012 188 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 188 L C 2.387 179.379 176.870 0.204 0.000 1.073 188 L CA 2.173 57.103 54.840 0.151 0.000 0.748 188 L CB -0.937 41.122 42.059 -0.001 0.000 0.891 188 L HN 0.440 nan 8.230 nan 0.000 0.431 189 H N -1.331 117.795 119.070 0.094 0.000 2.387 189 H HA -0.115 4.440 4.556 -0.000 0.000 0.299 189 H C 2.150 177.412 175.328 -0.110 0.000 1.090 189 H CA 0.627 56.661 56.048 -0.024 0.000 1.332 189 H CB 0.034 29.843 29.762 0.079 0.000 1.386 189 H HN 0.566 nan 8.280 nan 0.000 0.516 190 A N 0.825 123.757 122.820 0.186 0.000 1.865 190 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 190 A C 1.867 179.542 177.584 0.152 0.000 1.191 190 A CA 1.548 53.672 52.037 0.146 0.000 0.623 190 A CB -0.961 18.100 19.000 0.101 0.000 0.826 190 A HN 0.400 nan 8.150 nan 0.000 0.444 191 Y N -0.508 119.910 120.300 0.196 0.000 2.242 191 Y HA -0.208 4.342 4.550 -0.000 0.000 0.291 191 Y C 2.844 178.774 175.900 0.048 0.000 1.137 191 Y CA 0.912 59.091 58.100 0.131 0.000 1.181 191 Y CB -0.953 37.564 38.460 0.094 0.000 0.989 191 Y HN 0.386 nan 8.280 nan 0.000 0.527 192 C N -0.160 119.239 119.300 0.165 0.000 2.425 192 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 192 C C 2.705 177.684 174.990 -0.018 0.000 1.280 192 C CA 0.815 59.862 59.018 0.049 0.000 1.744 192 C CB -1.307 26.436 27.740 0.005 0.000 1.989 192 C HN 0.499 nan 8.230 nan 0.000 0.491 193 I N 0.071 120.614 120.570 -0.046 0.000 2.163 193 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 193 I C 2.269 178.310 176.117 -0.127 0.000 1.081 193 I CA 1.486 62.736 61.300 -0.084 0.000 1.353 193 I CB -0.336 37.610 38.000 -0.090 0.000 1.054 193 I HN 0.198 nan 8.210 nan 0.000 0.407 194 I N -0.002 120.452 120.570 -0.194 0.000 3.059 194 I HA -0.046 4.124 4.170 -0.000 0.000 0.270 194 I C 1.519 177.558 176.117 -0.131 0.000 1.238 194 I CA 1.008 62.102 61.300 -0.344 0.000 1.478 194 I CB -0.078 37.527 38.000 -0.660 0.000 1.097 194 I HN -0.066 nan 8.210 nan 0.000 0.455 195 S N 2.253 117.941 115.700 -0.020 0.000 2.994 195 S HA 0.428 4.898 4.470 -0.000 0.000 0.247 195 S C 0.756 175.350 174.600 -0.010 0.000 1.323 195 S CA -0.013 58.198 58.200 0.018 0.000 1.246 195 S CB -0.940 62.304 63.200 0.074 0.000 0.994 195 S HN 0.430 nan 8.310 nan 0.000 0.484 196 A N 0.718 123.518 122.820 -0.034 0.000 2.561 196 A HA 0.440 4.760 4.320 -0.000 0.000 0.234 196 A C 1.560 179.133 177.584 -0.018 0.000 1.055 196 A CA 0.499 52.519 52.037 -0.028 0.000 0.756 196 A CB -0.527 18.453 19.000 -0.033 0.000 0.986 196 A HN 1.219 nan 8.150 nan 0.000 0.505 197 G N 0.582 109.373 108.800 -0.016 0.000 2.179 197 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 197 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 197 G C 0.026 174.920 174.900 -0.009 0.000 0.977 197 G CA 0.475 45.568 45.100 -0.012 0.000 0.641 197 G HN 0.992 nan 8.290 nan 0.000 0.533 198 I N 0.176 120.741 120.570 -0.008 0.000 2.447 198 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 198 I C 0.461 176.574 176.117 -0.005 0.000 1.023 198 I CA -0.957 60.341 61.300 -0.005 0.000 1.083 198 I CB 1.871 39.872 38.000 0.002 0.000 1.245 198 I HN -0.000 nan 8.210 nan 0.000 0.434 199 R N 4.854 125.349 120.500 -0.007 0.000 2.296 199 R HA 0.482 4.822 4.340 -0.000 0.000 0.323 199 R C -1.143 175.154 176.300 -0.004 0.000 1.067 199 R CA -0.125 55.970 56.100 -0.008 0.000 0.946 199 R CB 0.778 31.073 30.300 -0.008 0.000 0.991 199 R HN 0.384 nan 8.270 nan 0.000 0.448 200 V N 3.911 123.823 119.914 -0.002 0.000 2.487 200 V HA 0.396 4.516 4.120 -0.000 0.000 0.298 200 V C -0.550 175.547 176.094 0.006 0.000 1.028 200 V CA -0.506 61.797 62.300 0.005 0.000 0.860 200 V CB 1.788 33.625 31.823 0.022 0.000 0.991 200 V HN 0.961 nan 8.190 nan 0.000 0.427 201 S N 3.214 118.919 115.700 0.007 0.000 2.595 201 S HA 0.816 5.286 4.470 -0.000 0.000 0.281 201 S C -0.950 173.662 174.600 0.019 0.000 1.117 201 S CA -0.821 57.385 58.200 0.011 0.000 0.873 201 S CB 2.008 65.211 63.200 0.006 0.000 1.108 201 S HN 0.973 nan 8.310 nan 0.000 0.477 202 C N 2.471 121.788 119.300 0.028 0.000 2.811 202 C HA 0.876 5.336 4.460 -0.000 0.000 0.352 202 C C -0.459 174.561 174.990 0.049 0.000 1.098 202 C CA 0.364 59.406 59.018 0.040 0.000 1.295 202 C CB 0.516 28.284 27.740 0.047 0.000 1.758 202 C HN 1.318 nan 8.230 nan 0.000 0.488 203 T N 2.196 116.777 114.554 0.046 0.000 2.916 203 T HA 0.714 5.064 4.350 -0.000 0.000 0.292 203 T C -1.094 173.631 174.700 0.040 0.000 1.055 203 T CA -0.563 61.561 62.100 0.041 0.000 1.009 203 T CB 1.802 70.682 68.868 0.019 0.000 1.118 203 T HN 0.874 nan 8.240 nan 0.000 0.497 204 N N 0.597 119.307 118.700 0.016 0.000 2.310 204 N HA 0.309 5.048 4.740 -0.000 0.000 0.292 204 N C -1.545 173.895 175.510 -0.117 0.000 1.049 204 N CA -0.522 52.501 53.050 -0.046 0.000 0.849 204 N CB 2.358 40.823 38.487 -0.038 0.000 1.532 204 N HN 0.855 nan 8.380 nan 0.000 0.479 205 Q N 4.097 123.810 119.800 -0.145 0.000 2.333 205 Q HA 0.432 4.771 4.340 -0.000 0.000 0.268 205 Q C -1.261 174.613 176.000 -0.209 0.000 1.007 205 Q CA -0.655 55.063 55.803 -0.141 0.000 0.810 205 Q CB 0.923 29.611 28.738 -0.083 0.000 1.264 205 Q HN 0.610 nan 8.270 nan 0.000 0.452 206 L N 5.006 126.098 121.223 -0.219 0.000 2.260 206 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 206 L C 1.115 177.908 176.870 -0.128 0.000 1.057 206 L CA 0.293 54.993 54.840 -0.233 0.000 0.811 206 L CB 0.654 42.573 42.059 -0.235 0.000 1.184 206 L HN 1.109 nan 8.230 nan 0.000 0.429 207 G N 3.486 112.222 108.800 -0.108 0.000 2.651 207 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.315 207 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.315 207 G C 0.451 175.322 174.900 -0.049 0.000 1.258 207 G CA 0.559 45.622 45.100 -0.062 0.000 1.002 207 G HN 0.714 nan 8.290 nan 0.000 0.551 208 Q N 1.467 121.245 119.800 -0.036 0.000 2.247 208 Q HA 0.427 4.767 4.340 -0.000 0.000 0.205 208 Q C 1.477 177.458 176.000 -0.031 0.000 0.896 208 Q CA 0.162 55.949 55.803 -0.028 0.000 0.950 208 Q CB 0.415 29.141 28.738 -0.018 0.000 1.054 208 Q HN 0.799 nan 8.270 nan 0.000 0.482 209 G N 1.622 110.396 108.800 -0.043 0.000 2.529 209 G HA2 0.101 4.060 3.960 -0.000 0.000 0.277 209 G HA3 0.101 4.060 3.960 -0.000 0.000 0.277 209 G C -0.293 174.584 174.900 -0.039 0.000 1.383 209 G CA -0.537 44.536 45.100 -0.044 0.000 1.050 209 G HN 0.076 nan 8.290 nan 0.000 0.526 210 K N -0.416 119.962 120.400 -0.037 0.000 2.207 210 K HA 0.357 4.677 4.320 -0.000 0.000 0.255 210 K C -0.374 176.205 176.600 -0.035 0.000 0.941 210 K CA -0.750 55.520 56.287 -0.029 0.000 0.825 210 K CB 2.251 34.740 32.500 -0.019 0.000 1.119 210 K HN 0.243 nan 8.250 nan 0.000 0.430 211 R N 2.305 122.788 120.500 -0.028 0.000 2.457 211 R HA -0.044 4.296 4.340 -0.000 0.000 0.335 211 R C -0.544 175.746 176.300 -0.016 0.000 1.003 211 R CA 0.375 56.459 56.100 -0.027 0.000 1.003 211 R CB 0.018 30.308 30.300 -0.016 0.000 0.950 211 R HN 0.359 nan 8.270 nan 0.000 0.428 212 Q N 4.878 124.667 119.800 -0.019 0.000 2.316 212 Q HA 0.368 4.708 4.340 -0.000 0.000 0.264 212 Q C -2.186 173.828 176.000 0.022 0.000 0.987 212 Q CA -2.320 53.484 55.803 0.002 0.000 0.852 212 Q CB 1.474 30.213 28.738 0.002 0.000 1.287 212 Q HN 0.335 nan 8.270 nan 0.000 0.448 213 P HA -0.106 nan 4.420 nan 0.000 0.267 213 P C -0.604 176.749 177.300 0.089 0.000 1.195 213 P CA 0.260 63.391 63.100 0.053 0.000 0.773 213 P CB 1.058 32.781 31.700 0.039 0.000 0.837 214 V N 1.306 121.274 119.914 0.091 0.000 3.177 214 V HA 0.246 4.366 4.120 -0.000 0.000 0.219 214 V C 0.758 176.913 176.094 0.101 0.000 1.344 214 V CA 0.305 62.678 62.300 0.121 0.000 1.324 214 V CB 0.640 32.541 31.823 0.131 0.000 1.165 214 V HN 0.532 nan 8.190 nan 0.000 0.510 215 V N -0.696 119.255 119.914 0.062 0.000 3.174 215 V HA 0.641 4.761 4.120 -0.000 0.000 0.280 215 V C -2.494 173.605 176.094 0.007 0.000 1.554 215 V CA -0.295 62.023 62.300 0.031 0.000 1.016 215 V CB 1.900 33.766 31.823 0.071 0.000 1.197 215 V HN 0.451 nan 8.190 nan 0.000 0.453 216 C N 5.050 124.337 119.300 -0.023 0.000 2.928 216 C HA 0.705 5.165 4.460 -0.000 0.000 0.396 216 C C -0.064 174.902 174.990 -0.040 0.000 1.052 216 C CA 0.343 59.349 59.018 -0.021 0.000 1.251 216 C CB 0.229 27.961 27.740 -0.014 0.000 1.684 216 C HN 1.335 nan 8.230 nan 0.000 0.501 217 T N 1.747 116.279 114.554 -0.036 0.000 2.881 217 T HA 0.614 4.964 4.350 -0.000 0.000 0.278 217 T C 1.050 175.731 174.700 -0.032 0.000 0.982 217 T CA 0.274 62.347 62.100 -0.045 0.000 0.989 217 T CB 1.711 70.553 68.868 -0.043 0.000 1.058 217 T HN 1.185 nan 8.240 nan 0.000 0.529 218 G N -1.456 107.324 108.800 -0.034 0.000 3.233 218 G HA2 0.458 4.417 3.960 -0.000 0.000 0.234 218 G HA3 0.458 4.417 3.960 -0.000 0.000 0.234 218 G C 1.066 175.953 174.900 -0.021 0.000 1.137 218 G CA -0.135 44.949 45.100 -0.026 0.000 0.763 218 G HN 1.760 nan 8.290 nan 0.000 0.549 219 G N 0.110 108.897 108.800 -0.021 0.000 2.246 219 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.273 219 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.273 219 G C 0.428 175.318 174.900 -0.017 0.000 1.055 219 G CA 0.586 45.676 45.100 -0.016 0.000 0.851 219 G HN 1.144 nan 8.290 nan 0.000 0.500 220 S N 0.307 115.994 115.700 -0.021 0.000 2.584 220 S HA 0.652 5.121 4.470 -0.000 0.000 0.273 220 S C -0.401 174.189 174.600 -0.017 0.000 1.311 220 S CA -0.687 57.501 58.200 -0.019 0.000 1.034 220 S CB 1.561 64.746 63.200 -0.024 0.000 0.939 220 S HN 0.152 nan 8.310 nan 0.000 0.513 221 P HA 0.108 nan 4.420 nan 0.000 0.253 221 P C -0.146 177.151 177.300 -0.005 0.000 1.260 221 P CA 0.025 63.120 63.100 -0.010 0.000 0.800 221 P CB -0.178 31.517 31.700 -0.007 0.000 1.162 222 S N -0.969 114.730 115.700 -0.003 0.000 2.513 222 S HA 0.405 4.875 4.470 -0.000 0.000 0.299 222 S C 0.967 175.571 174.600 0.006 0.000 1.087 222 S CA -0.787 57.422 58.200 0.015 0.000 1.012 222 S CB 1.179 64.395 63.200 0.026 0.000 1.044 222 S HN -0.174 nan 8.310 nan 0.000 0.485 223 I N 2.574 123.168 120.570 0.041 0.000 2.202 223 I HA -0.091 4.079 4.170 -0.000 0.000 0.242 223 I C 2.680 178.782 176.117 -0.025 0.000 1.091 223 I CA 1.079 62.397 61.300 0.030 0.000 1.368 223 I CB -0.293 37.773 38.000 0.109 0.000 1.058 223 I HN 0.818 nan 8.210 nan 0.000 0.410 224 K N 1.221 121.599 120.400 -0.036 0.000 2.089 224 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 224 K C 1.936 178.409 176.600 -0.212 0.000 1.048 224 K CA 1.831 57.914 56.287 -0.341 0.000 0.926 224 K CB -0.008 32.359 32.500 -0.222 0.000 0.714 224 K HN 0.373 nan 8.250 nan 0.000 0.448 225 E N -0.122 120.016 120.200 -0.103 0.000 2.046 225 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 225 E C 1.823 178.369 176.600 -0.091 0.000 0.982 225 E CA 0.789 57.138 56.400 -0.087 0.000 0.800 225 E CB -0.071 29.599 29.700 -0.052 0.000 0.756 225 E HN 0.376 nan 8.360 nan 0.000 0.449 226 N N 1.043 119.695 118.700 -0.080 0.000 2.289 226 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 226 N C 1.830 177.272 175.510 -0.114 0.000 1.016 226 N CA 0.811 53.808 53.050 -0.088 0.000 0.872 226 N CB -0.086 38.357 38.487 -0.073 0.000 0.973 226 N HN 0.240 nan 8.380 nan 0.000 0.433 227 I N 0.194 120.707 120.570 -0.095 0.000 2.439 227 I HA -0.102 4.067 4.170 -0.000 0.000 0.251 227 I C 2.353 178.432 176.117 -0.063 0.000 1.139 227 I CA 0.836 62.117 61.300 -0.032 0.000 1.438 227 I CB -0.436 37.541 38.000 -0.038 0.000 1.085 227 I HN 0.107 nan 8.210 nan 0.000 0.427 228 G N 0.154 108.885 108.800 -0.115 0.000 2.404 228 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.215 228 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.215 228 G C 1.735 176.571 174.900 -0.107 0.000 1.174 228 G CA 0.761 45.800 45.100 -0.102 0.000 0.780 228 G HN 0.317 nan 8.290 nan 0.000 0.537 229 S N -0.033 115.596 115.700 -0.119 0.000 2.392 229 S HA -0.153 4.317 4.470 -0.000 0.000 0.232 229 S C 2.415 176.896 174.600 -0.199 0.000 1.041 229 S CA 1.459 59.583 58.200 -0.127 0.000 1.026 229 S CB -0.238 62.896 63.200 -0.111 0.000 0.845 229 S HN 0.192 nan 8.310 nan 0.000 0.465 230 V N -0.508 119.206 119.914 -0.334 0.000 2.599 230 V HA 0.082 4.202 4.120 -0.000 0.000 0.245 230 V C 1.125 176.739 176.094 -0.800 0.000 1.046 230 V CA 1.270 63.172 62.300 -0.664 0.000 1.065 230 V CB -0.467 30.714 31.823 -1.070 0.000 0.703 230 V HN 0.453 nan 8.190 nan 0.000 0.464 231 F N 0.214 120.071 119.950 -0.155 0.000 2.688 231 F HA 0.641 5.168 4.527 -0.000 0.000 0.310 231 F C 1.205 176.935 175.800 -0.116 0.000 1.098 231 F CA -0.043 57.879 58.000 -0.130 0.000 1.228 231 F CB 0.007 38.914 39.000 -0.156 0.000 1.042 231 F HN 0.191 nan 8.300 nan 0.000 0.557 232 G N 0.884 109.685 108.800 0.002 0.000 2.731 232 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.686 232 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.686 232 G C 0.347 175.225 174.900 -0.035 0.000 1.395 232 G CA -0.593 44.497 45.100 -0.017 0.000 0.870 232 G HN 0.276 nan 8.290 nan 0.000 0.591 233 Q N 0.004 119.776 119.800 -0.046 0.000 2.515 233 Q HA -0.111 4.229 4.340 -0.000 0.000 0.215 233 Q C 2.497 178.460 176.000 -0.061 0.000 0.983 233 Q CA 1.369 57.135 55.803 -0.061 0.000 0.905 233 Q CB 0.005 28.714 28.738 -0.048 0.000 0.961 233 Q HN 0.665 nan 8.270 nan 0.000 0.503 234 K N 0.653 121.025 120.400 -0.046 0.000 2.217 234 K HA -0.217 4.103 4.320 -0.000 0.000 0.202 234 K C 1.974 178.526 176.600 -0.079 0.000 1.051 234 K CA 1.122 57.382 56.287 -0.045 0.000 0.952 234 K CB 0.235 32.721 32.500 -0.023 0.000 0.736 234 K HN 0.013 nan 8.250 nan 0.000 0.453 235 Q N 0.781 120.511 119.800 -0.116 0.000 2.123 235 Q HA 0.015 4.355 4.340 -0.000 0.000 0.196 235 Q C 1.891 177.718 176.000 -0.288 0.000 0.958 235 Q CA 1.091 56.754 55.803 -0.233 0.000 0.841 235 Q CB -0.087 28.463 28.738 -0.312 0.000 0.915 235 Q HN 0.325 nan 8.270 nan 0.000 0.455 236 L N 0.520 121.597 121.223 -0.244 0.000 2.081 236 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 236 L C 2.468 179.251 176.870 -0.145 0.000 1.080 236 L CA 1.490 56.185 54.840 -0.241 0.000 0.754 236 L CB -0.611 41.328 42.059 -0.200 0.000 0.893 236 L HN 0.405 nan 8.230 nan 0.000 0.433 237 Q N -0.298 119.441 119.800 -0.101 0.000 2.297 237 Q HA -0.157 4.183 4.340 -0.000 0.000 0.208 237 Q C 1.819 177.802 176.000 -0.028 0.000 0.981 237 Q CA 1.708 57.481 55.803 -0.050 0.000 0.876 237 Q CB -0.073 28.643 28.738 -0.037 0.000 0.921 237 Q HN 0.601 nan 8.270 nan 0.000 0.446 238 S N -0.857 114.813 115.700 -0.051 0.000 2.574 238 S HA 0.332 4.802 4.470 -0.000 0.000 0.242 238 S C 0.271 174.885 174.600 0.023 0.000 0.982 238 S CA -0.442 57.752 58.200 -0.008 0.000 0.977 238 S CB -0.057 63.132 63.200 -0.019 0.000 0.814 238 S HN 0.056 nan 8.310 nan 0.000 0.464 239 L N 1.703 122.943 121.223 0.028 0.000 2.319 239 L HA 0.745 5.085 4.340 -0.000 0.000 0.267 239 L C -0.424 176.575 176.870 0.216 0.000 1.011 239 L CA -1.450 53.468 54.840 0.130 0.000 0.818 239 L CB 1.924 44.036 42.059 0.089 0.000 1.316 239 L HN 0.303 nan 8.230 nan 0.000 0.432 240 I N -1.096 119.641 120.570 0.279 0.000 2.647 240 I HA 0.597 4.767 4.170 -0.000 0.000 0.295 240 I C -2.714 173.503 176.117 0.166 0.000 1.078 240 I CA -2.495 58.933 61.300 0.214 0.000 1.048 240 I CB 2.120 40.187 38.000 0.111 0.000 1.239 240 I HN 0.231 nan 8.210 nan 0.000 0.421 241 P HA 0.114 nan 4.420 nan 0.000 0.271 241 P C -0.752 176.432 177.300 -0.194 0.000 1.218 241 P CA 0.084 62.947 63.100 -0.396 0.000 0.780 241 P CB 0.401 31.879 31.700 -0.369 0.000 0.901 242 F N 3.378 123.120 119.950 -0.346 0.000 2.529 242 F HA 0.192 4.719 4.527 -0.000 0.000 0.365 242 F C -0.257 175.431 175.800 -0.186 0.000 1.102 242 F CA 0.063 57.931 58.000 -0.221 0.000 1.271 242 F CB 0.432 39.321 39.000 -0.185 0.000 1.120 242 F HN -0.011 nan 8.300 nan 0.000 0.579 243 V N 6.912 126.812 119.914 -0.024 0.000 2.357 243 V HA 0.196 4.316 4.120 -0.000 0.000 0.281 243 V C -0.180 175.982 176.094 0.112 0.000 1.015 243 V CA -0.857 61.469 62.300 0.043 0.000 0.827 243 V CB 1.027 32.797 31.823 -0.087 0.000 1.018 243 V HN 0.762 nan 8.190 nan 0.000 0.432 244 Q N 3.838 123.802 119.800 0.274 0.000 2.337 244 Q HA 0.508 4.848 4.340 -0.000 0.000 0.270 244 Q C -1.149 174.896 176.000 0.076 0.000 1.002 244 Q CA 0.266 56.211 55.803 0.237 0.000 0.888 244 Q CB 0.846 29.659 28.738 0.125 0.000 1.222 244 Q HN 0.660 nan 8.270 nan 0.000 0.400 245 L N 4.578 125.829 121.223 0.046 0.000 2.309 245 L HA 0.619 4.959 4.340 -0.000 0.000 0.261 245 L C -2.270 174.595 176.870 -0.008 0.000 1.021 245 L CA -2.560 52.281 54.840 0.001 0.000 0.823 245 L CB 2.102 44.148 42.059 -0.022 0.000 1.366 245 L HN 0.631 nan 8.230 nan 0.000 0.423 246 P HA 0.209 nan 4.420 nan 0.000 0.278 246 P C -2.572 174.714 177.300 -0.022 0.000 1.238 246 P CA -1.307 61.777 63.100 -0.027 0.000 0.794 246 P CB -0.130 31.555 31.700 -0.024 0.000 0.955 247 P HA -0.016 nan 4.420 nan 0.000 0.266 247 P C -0.224 177.071 177.300 -0.008 0.000 1.195 247 P CA 0.227 63.313 63.100 -0.023 0.000 0.768 247 P CB 0.407 32.084 31.700 -0.039 0.000 0.838 248 S N 1.521 117.224 115.700 0.005 0.000 2.632 248 S HA 0.160 4.630 4.470 -0.000 0.000 0.267 248 S C 0.925 175.538 174.600 0.022 0.000 1.276 248 S CA -0.538 57.670 58.200 0.013 0.000 0.998 248 S CB 0.606 63.817 63.200 0.019 0.000 0.953 248 S HN 0.365 nan 8.310 nan 0.000 0.547 249 D N 1.640 122.052 120.400 0.020 0.000 2.104 249 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 249 D C 2.303 178.623 176.300 0.032 0.000 0.994 249 D CA 1.976 55.990 54.000 0.023 0.000 0.830 249 D CB -0.783 40.027 40.800 0.017 0.000 0.959 249 D HN 0.724 nan 8.370 nan 0.000 0.452 250 S N 0.422 116.142 115.700 0.033 0.000 2.382 250 S HA -0.103 4.366 4.470 -0.000 0.000 0.228 250 S C 2.284 176.918 174.600 0.058 0.000 1.027 250 S CA 0.870 59.092 58.200 0.037 0.000 0.991 250 S CB -0.614 62.605 63.200 0.031 0.000 0.823 250 S HN 0.113 nan 8.310 nan 0.000 0.469 251 V N 0.825 120.785 119.914 0.077 0.000 2.649 251 V HA -0.073 4.046 4.120 -0.000 0.000 0.248 251 V C 2.694 178.897 176.094 0.182 0.000 1.054 251 V CA 0.967 63.350 62.300 0.139 0.000 1.073 251 V CB -1.033 30.870 31.823 0.134 0.000 0.699 251 V HN 0.606 nan 8.190 nan 0.000 0.463 252 C N 0.132 119.496 119.300 0.107 0.000 2.425 252 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 252 C C 2.774 177.832 174.990 0.113 0.000 1.280 252 C CA 1.606 60.683 59.018 0.099 0.000 1.744 252 C CB -0.702 27.067 27.740 0.047 0.000 1.989 252 C HN 0.702 nan 8.230 nan 0.000 0.491 253 E N 0.850 121.097 120.200 0.079 0.000 2.051 253 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 253 E C 2.134 178.763 176.600 0.049 0.000 0.991 253 E CA 1.204 57.636 56.400 0.054 0.000 0.799 253 E CB -0.279 29.441 29.700 0.033 0.000 0.748 253 E HN 0.656 nan 8.360 nan 0.000 0.449 254 E N -0.783 119.449 120.200 0.053 0.000 2.147 254 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 254 E C 1.161 177.680 176.600 -0.136 0.000 1.005 254 E CA 1.365 57.746 56.400 -0.031 0.000 0.810 254 E CB -0.053 29.642 29.700 -0.007 0.000 0.736 254 E HN 0.421 nan 8.360 nan 0.000 0.460 255 Y N -1.067 119.236 120.300 0.006 0.000 2.457 255 Y HA 0.255 4.805 4.550 -0.000 0.000 0.263 255 Y C 1.119 177.024 175.900 0.008 0.000 1.164 255 Y CA 0.435 58.538 58.100 0.006 0.000 1.274 255 Y CB 1.289 39.751 38.460 0.004 0.000 1.097 255 Y HN 0.161 nan 8.280 nan 0.000 0.523 256 G N 1.254 110.121 108.800 0.112 0.000 2.256 256 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.272 256 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.272 256 G C -0.387 174.565 174.900 0.086 0.000 1.076 256 G CA -0.063 45.082 45.100 0.075 0.000 0.882 256 G HN 0.257 nan 8.290 nan 0.000 0.497 257 L N 0.581 121.860 121.223 0.094 0.000 2.325 257 L HA 0.766 5.106 4.340 -0.000 0.000 0.278 257 L C 0.867 177.765 176.870 0.047 0.000 1.023 257 L CA -0.400 54.482 54.840 0.069 0.000 0.811 257 L CB 1.965 44.062 42.059 0.062 0.000 1.249 257 L HN 0.443 nan 8.230 nan 0.000 0.431 258 S N -0.494 115.228 115.700 0.037 0.000 2.726 258 S HA 0.186 4.656 4.470 -0.000 0.000 0.308 258 S C 0.836 175.446 174.600 0.018 0.000 1.115 258 S CA -0.638 57.579 58.200 0.029 0.000 0.965 258 S CB 1.382 64.601 63.200 0.032 0.000 1.145 258 S HN 0.836 nan 8.310 nan 0.000 0.532 259 C N 1.684 120.993 119.300 0.015 0.000 2.385 259 C HA -0.144 4.316 4.460 -0.000 0.000 0.275 259 C C 3.101 178.099 174.990 0.013 0.000 1.207 259 C CA 2.293 61.315 59.018 0.008 0.000 1.760 259 C CB -2.089 25.658 27.740 0.012 0.000 2.051 259 C HN 1.087 nan 8.230 nan 0.000 0.467 260 S N 0.366 116.088 115.700 0.036 0.000 2.419 260 S HA -0.182 4.288 4.470 -0.000 0.000 0.235 260 S C 1.214 175.880 174.600 0.110 0.000 1.019 260 S CA 2.000 60.242 58.200 0.070 0.000 0.982 260 S CB -0.620 62.620 63.200 0.066 0.000 0.789 260 S HN 0.751 nan 8.310 nan 0.000 0.490 261 D N 1.252 121.685 120.400 0.054 0.000 2.350 261 D HA 0.343 4.983 4.640 -0.000 0.000 0.213 261 D C 1.349 177.526 176.300 -0.205 0.000 1.031 261 D CA 0.872 54.894 54.000 0.037 0.000 0.861 261 D CB 0.265 41.096 40.800 0.051 0.000 0.926 261 D HN 0.620 nan 8.370 nan 0.000 0.520 262 A N -0.001 122.701 122.820 -0.196 0.000 2.545 262 A HA 0.197 4.516 4.320 -0.000 0.000 0.263 262 A C 1.532 178.976 177.584 -0.233 0.000 1.202 262 A CA -0.239 51.650 52.037 -0.246 0.000 0.959 262 A CB 0.112 19.042 19.000 -0.115 0.000 1.124 262 A HN 0.089 nan 8.150 nan 0.000 0.543 263 L N 0.516 121.631 121.223 -0.181 0.000 2.313 263 L HA 0.037 4.377 4.340 -0.000 0.000 0.214 263 L C 1.536 178.386 176.870 -0.033 0.000 1.119 263 L CA 1.315 56.120 54.840 -0.058 0.000 0.809 263 L CB -0.173 41.906 42.059 0.033 0.000 0.933 263 L HN 0.665 nan 8.230 nan 0.000 0.449 264 H N -2.111 116.947 119.070 -0.020 0.000 2.524 264 H HA 0.200 4.756 4.556 -0.000 0.000 0.297 264 H C -0.220 175.070 175.328 -0.063 0.000 1.115 264 H CA -0.598 55.429 56.048 -0.035 0.000 1.027 264 H CB -1.032 28.709 29.762 -0.034 0.000 1.591 264 H HN 0.322 nan 8.280 nan 0.000 0.543 265 N N 1.619 120.207 118.700 -0.186 0.000 2.434 265 N HA -0.006 4.734 4.740 -0.000 0.000 0.268 265 N C 0.194 175.605 175.510 -0.165 0.000 1.256 265 N CA -0.162 52.784 53.050 -0.173 0.000 0.914 265 N CB 0.610 39.008 38.487 -0.149 0.000 1.088 265 N HN 0.417 nan 8.380 nan 0.000 0.478 266 L N 3.787 124.867 121.223 -0.238 0.000 3.069 266 L HA 0.286 4.626 4.340 -0.000 0.000 0.271 266 L C -0.755 175.953 176.870 -0.270 0.000 1.201 266 L CA -0.363 54.354 54.840 -0.204 0.000 1.015 266 L CB 0.168 42.121 42.059 -0.176 0.000 1.371 266 L HN 0.506 nan 8.230 nan 0.000 0.574 267 F N -0.101 119.753 119.950 -0.161 0.000 2.404 267 F HA 0.317 4.844 4.527 -0.000 0.000 0.358 267 F C -0.141 175.468 175.800 -0.319 0.000 1.120 267 F CA -0.428 57.490 58.000 -0.135 0.000 1.144 267 F CB 0.392 39.320 39.000 -0.120 0.000 1.133 267 F HN -0.125 nan 8.300 nan 0.000 0.495 268 Y N 4.518 124.883 120.300 0.108 0.000 2.356 268 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 268 Y C 0.066 175.932 175.900 -0.057 0.000 0.958 268 Y CA -0.652 57.454 58.100 0.011 0.000 1.196 268 Y CB 0.897 39.352 38.460 -0.010 0.000 1.137 268 Y HN 0.342 nan 8.280 nan 0.000 0.485 269 I N 3.558 124.073 120.570 -0.091 0.000 2.460 269 I HA 0.614 4.784 4.170 -0.000 0.000 0.298 269 I C -0.323 175.546 176.117 -0.412 0.000 0.989 269 I CA -0.545 60.545 61.300 -0.351 0.000 1.173 269 I CB 1.807 39.365 38.000 -0.736 0.000 1.338 269 I HN 0.584 nan 8.210 nan 0.000 0.456 270 S N 3.076 118.548 115.700 -0.380 0.000 2.570 270 S HA 0.987 5.457 4.470 -0.000 0.000 0.270 270 S C -0.507 173.975 174.600 -0.196 0.000 1.149 270 S CA -0.276 57.773 58.200 -0.251 0.000 0.837 270 S CB 2.364 65.492 63.200 -0.120 0.000 1.124 270 S HN 1.247 nan 8.310 nan 0.000 0.465 271 G N 0.279 108.979 108.800 -0.167 0.000 2.332 271 G HA2 0.391 4.350 3.960 -0.000 0.000 0.265 271 G HA3 0.391 4.350 3.960 -0.000 0.000 0.265 271 G C -2.086 172.672 174.900 -0.238 0.000 1.329 271 G CA -0.729 44.344 45.100 -0.044 0.000 0.949 271 G HN 0.859 nan 8.290 nan 0.000 0.476 272 F N -0.577 119.477 119.950 0.173 0.000 2.629 272 F HA 0.910 5.437 4.527 -0.000 0.000 0.316 272 F C 0.173 176.097 175.800 0.207 0.000 1.081 272 F CA -0.813 57.306 58.000 0.197 0.000 0.954 272 F CB 2.445 41.574 39.000 0.215 0.000 1.337 272 F HN 0.569 nan 8.300 nan 0.000 0.474 273 I N -0.144 120.658 120.570 0.385 0.000 2.842 273 I HA 0.325 4.495 4.170 -0.000 0.000 0.297 273 I C -0.976 175.308 176.117 0.278 0.000 1.380 273 I CA -0.358 61.110 61.300 0.281 0.000 1.018 273 I CB 2.123 40.225 38.000 0.171 0.000 1.311 273 I HN 0.504 nan 8.210 nan 0.000 0.439 274 S N 4.763 120.584 115.700 0.202 0.000 2.560 274 S HA 0.145 4.615 4.470 -0.000 0.000 0.284 274 S C -0.214 174.574 174.600 0.315 0.000 1.327 274 S CA -0.469 57.833 58.200 0.170 0.000 1.055 274 S CB 0.565 63.782 63.200 0.028 0.000 0.868 274 S HN 0.453 nan 8.310 nan 0.000 0.506 275 Q N 0.571 120.532 119.800 0.269 0.000 2.421 275 Q HA 0.038 4.377 4.340 -0.000 0.000 0.255 275 Q C 1.181 177.322 176.000 0.235 0.000 1.013 275 Q CA -0.083 55.886 55.803 0.277 0.000 0.895 275 Q CB 0.468 29.305 28.738 0.165 0.000 1.271 275 Q HN 1.007 nan 8.270 nan 0.000 0.460 276 C N -1.131 118.146 119.300 -0.038 0.000 2.576 276 C HA 0.124 4.584 4.460 -0.000 0.000 0.267 276 C C 0.890 175.790 174.990 -0.149 0.000 1.364 276 C CA -0.738 58.022 59.018 -0.431 0.000 1.723 276 C CB -1.261 25.914 27.740 -0.941 0.000 1.778 276 C HN 0.536 nan 8.230 nan 0.000 0.572 277 T N 1.946 116.502 114.554 0.004 0.000 2.866 277 T HA -0.040 4.310 4.350 -0.000 0.000 0.293 277 T C 0.114 174.857 174.700 0.072 0.000 1.005 277 T CA 0.784 62.916 62.100 0.055 0.000 1.162 277 T CB -0.292 68.619 68.868 0.071 0.000 0.968 277 T HN 0.731 nan 8.240 nan 0.000 0.530 278 H N 1.946 121.023 119.070 0.011 0.000 3.192 278 H HA 0.264 4.820 4.556 -0.000 0.000 0.295 278 H C 1.470 176.818 175.328 0.033 0.000 0.943 278 H CA 1.698 57.762 56.048 0.028 0.000 1.416 278 H CB -0.381 29.396 29.762 0.025 0.000 1.434 278 H HN 0.897 nan 8.280 nan 0.000 0.565 279 G N 2.758 111.329 108.800 -0.381 0.000 2.213 279 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.236 279 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.236 279 G C 1.114 175.981 174.900 -0.055 0.000 0.991 279 G CA 0.321 45.286 45.100 -0.224 0.000 0.629 279 G HN 0.589 nan 8.290 nan 0.000 0.517 280 V N 1.508 121.424 119.914 0.002 0.000 2.871 280 V HA 0.298 4.418 4.120 -0.000 0.000 0.256 280 V C 2.352 178.488 176.094 0.070 0.000 1.082 280 V CA 1.659 63.986 62.300 0.044 0.000 1.105 280 V CB -0.647 31.219 31.823 0.072 0.000 0.713 280 V HN 0.799 nan 8.190 nan 0.000 0.473 281 G N 0.138 109.006 108.800 0.113 0.000 2.525 281 G HA2 0.296 4.256 3.960 -0.000 0.000 0.276 281 G HA3 0.296 4.256 3.960 -0.000 0.000 0.276 281 G C 0.109 175.065 174.900 0.094 0.000 1.388 281 G CA -0.465 44.717 45.100 0.136 0.000 1.050 281 G HN 0.189 nan 8.290 nan 0.000 0.520 282 R N -1.388 119.180 120.500 0.114 0.000 2.797 282 R HA 0.417 4.757 4.340 -0.000 0.000 0.251 282 R C 1.223 177.622 176.300 0.164 0.000 1.107 282 R CA -0.066 56.095 56.100 0.101 0.000 1.084 282 R CB 1.022 31.366 30.300 0.074 0.000 1.205 282 R HN 0.585 nan 8.270 nan 0.000 0.515 283 S N -1.813 113.953 115.700 0.111 0.000 2.511 283 S HA 0.090 4.560 4.470 -0.000 0.000 0.214 283 S C 0.680 175.294 174.600 0.022 0.000 0.997 283 S CA -0.075 58.205 58.200 0.133 0.000 0.908 283 S CB 0.331 63.573 63.200 0.070 0.000 0.803 283 S HN 0.482 nan 8.310 nan 0.000 0.504 284 S N 0.727 116.363 115.700 -0.107 0.000 2.685 284 S HA 0.515 4.985 4.470 -0.000 0.000 0.282 284 S C 0.126 174.517 174.600 -0.349 0.000 1.159 284 S CA 0.057 58.024 58.200 -0.388 0.000 0.833 284 S CB 1.315 64.383 63.200 -0.219 0.000 1.151 284 S HN 0.416 nan 8.310 nan 0.000 0.485 285 T N 0.004 114.304 114.554 -0.423 0.000 3.330 285 T HA 0.157 4.507 4.350 -0.000 0.000 0.249 285 T C 0.859 175.446 174.700 -0.188 0.000 0.980 285 T CA 0.292 62.261 62.100 -0.219 0.000 0.920 285 T CB -0.726 68.046 68.868 -0.160 0.000 1.065 285 T HN 0.673 nan 8.240 nan 0.000 0.588 286 D N 1.516 121.824 120.400 -0.155 0.000 2.312 286 D HA -0.132 4.507 4.640 -0.000 0.000 0.211 286 D C 0.754 176.977 176.300 -0.129 0.000 0.964 286 D CA 0.202 54.135 54.000 -0.110 0.000 0.877 286 D CB 0.082 40.859 40.800 -0.038 0.000 0.924 286 D HN 0.426 nan 8.370 nan 0.000 0.515 287 R N 1.001 121.401 120.500 -0.167 0.000 2.651 287 R HA 0.311 4.650 4.340 -0.000 0.000 0.282 287 R C -0.535 175.467 176.300 -0.495 0.000 1.565 287 R CA -0.217 55.757 56.100 -0.209 0.000 1.661 287 R CB 0.803 31.098 30.300 -0.009 0.000 1.189 287 R HN 0.201 nan 8.270 nan 0.000 0.621 288 Q N 1.763 121.104 119.800 -0.765 0.000 2.303 288 Q HA 0.402 4.742 4.340 -0.000 0.000 0.267 288 Q C -1.260 174.222 176.000 -0.862 0.000 1.011 288 Q CA -0.496 54.928 55.803 -0.632 0.000 0.740 288 Q CB 1.980 30.588 28.738 -0.216 0.000 1.250 288 Q HN 0.205 nan 8.270 nan 0.000 0.458 289 F N 2.282 121.948 119.950 -0.475 0.000 2.449 289 F HA 0.530 5.057 4.527 -0.000 0.000 0.342 289 F C -0.516 174.840 175.800 -0.741 0.000 1.127 289 F CA -0.713 57.007 58.000 -0.466 0.000 0.975 289 F CB 0.900 39.736 39.000 -0.272 0.000 1.146 289 F HN 0.367 nan 8.300 nan 0.000 0.444 290 F N 3.212 122.892 119.950 -0.451 0.000 2.495 290 F HA 0.706 5.233 4.527 -0.000 0.000 0.327 290 F C -0.746 174.685 175.800 -0.615 0.000 1.103 290 F CA -1.168 56.628 58.000 -0.340 0.000 0.949 290 F CB 1.472 40.356 39.000 -0.193 0.000 1.142 290 F HN 0.161 nan 8.300 nan 0.000 0.457 291 F N 2.841 122.875 119.950 0.140 0.000 2.576 291 F HA 0.629 5.156 4.527 -0.000 0.000 0.313 291 F C -0.553 175.294 175.800 0.077 0.000 1.078 291 F CA -1.083 56.964 58.000 0.078 0.000 0.921 291 F CB 1.753 40.770 39.000 0.029 0.000 1.232 291 F HN 0.154 nan 8.300 nan 0.000 0.459 292 I N 3.017 123.735 120.570 0.247 0.000 2.420 292 I HA 0.268 4.438 4.170 -0.000 0.000 0.282 292 I C -0.668 175.545 176.117 0.160 0.000 1.019 292 I CA -0.621 60.784 61.300 0.175 0.000 1.130 292 I CB 1.064 39.141 38.000 0.128 0.000 1.262 292 I HN 0.639 nan 8.210 nan 0.000 0.454 293 N N 6.875 125.658 118.700 0.139 0.000 2.738 293 N HA -0.194 4.545 4.740 -0.000 0.000 0.249 293 N C 0.039 175.607 175.510 0.097 0.000 1.047 293 N CA 0.409 53.518 53.050 0.098 0.000 0.707 293 N CB -0.572 37.966 38.487 0.086 0.000 0.937 293 N HN 0.663 nan 8.380 nan 0.000 0.545 294 R N -2.910 117.649 120.500 0.097 0.000 3.770 294 R HA -0.219 4.121 4.340 -0.000 0.000 0.305 294 R C -0.224 176.187 176.300 0.185 0.000 1.184 294 R CA 0.919 57.050 56.100 0.052 0.000 0.823 294 R CB -2.070 28.229 30.300 -0.002 0.000 1.285 294 R HN 0.559 nan 8.270 nan 0.000 0.499 295 R N 0.753 121.411 120.500 0.262 0.000 2.439 295 R HA 0.352 4.692 4.340 -0.000 0.000 0.310 295 R C -2.361 174.068 176.300 0.215 0.000 0.955 295 R CA -2.041 54.196 56.100 0.227 0.000 0.853 295 R CB 2.118 32.510 30.300 0.155 0.000 1.171 295 R HN -0.182 nan 8.270 nan 0.000 0.449 296 P HA 0.054 nan 4.420 nan 0.000 0.267 296 P C -0.432 176.804 177.300 -0.107 0.000 1.205 296 P CA -0.377 62.609 63.100 -0.190 0.000 0.765 296 P CB 0.499 32.003 31.700 -0.326 0.000 0.828 297 C N 0.408 119.629 119.300 -0.132 0.000 3.295 297 C HA 0.645 5.104 4.460 -0.000 0.000 0.341 297 C C -1.146 173.793 174.990 -0.085 0.000 1.418 297 C CA -0.777 58.200 59.018 -0.068 0.000 1.240 297 C CB 1.222 28.950 27.740 -0.020 0.000 1.562 297 C HN 0.454 nan 8.230 nan 0.000 0.457 298 D N 1.814 122.156 120.400 -0.098 0.000 2.460 298 D HA 0.512 5.152 4.640 -0.000 0.000 0.268 298 D C -2.258 173.922 176.300 -0.201 0.000 1.153 298 D CA -0.807 53.096 54.000 -0.161 0.000 0.929 298 D CB 0.625 41.345 40.800 -0.134 0.000 1.015 298 D HN 0.569 nan 8.370 nan 0.000 0.502 299 P HA 0.204 nan 4.420 nan 0.000 0.274 299 P C 0.690 177.814 177.300 -0.294 0.000 1.291 299 P CA -0.290 62.668 63.100 -0.237 0.000 0.815 299 P CB 1.447 33.018 31.700 -0.214 0.000 0.897 300 A N 5.105 127.811 122.820 -0.190 0.000 1.873 300 A HA -0.253 4.066 4.320 -0.000 0.000 0.218 300 A C 2.156 179.651 177.584 -0.147 0.000 1.193 300 A CA 1.744 53.685 52.037 -0.159 0.000 0.629 300 A CB -0.799 18.144 19.000 -0.095 0.000 0.826 300 A HN 0.446 nan 8.150 nan 0.000 0.447 301 K N -0.922 119.411 120.400 -0.111 0.000 2.057 301 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 301 K C 1.883 178.428 176.600 -0.092 0.000 1.050 301 K CA 1.275 57.519 56.287 -0.071 0.000 0.935 301 K CB -0.273 32.206 32.500 -0.035 0.000 0.715 301 K HN 0.268 nan 8.250 nan 0.000 0.439 302 V N 0.638 120.457 119.914 -0.158 0.000 2.515 302 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 302 V C 2.357 178.317 176.094 -0.224 0.000 1.058 302 V CA 1.568 63.772 62.300 -0.160 0.000 1.064 302 V CB -0.114 31.602 31.823 -0.178 0.000 0.675 302 V HN 0.559 nan 8.190 nan 0.000 0.461 303 C N -0.033 119.000 119.300 -0.444 0.000 2.476 303 C HA -0.109 4.351 4.460 -0.000 0.000 0.278 303 C C 2.928 177.854 174.990 -0.106 0.000 1.274 303 C CA 1.351 60.086 59.018 -0.471 0.000 1.713 303 C CB -0.902 26.491 27.740 -0.577 0.000 2.039 303 C HN 0.581 nan 8.230 nan 0.000 0.484 304 R N -0.118 120.334 120.500 -0.080 0.000 2.103 304 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 304 R C 2.102 178.432 176.300 0.050 0.000 1.142 304 R CA 2.120 58.223 56.100 0.005 0.000 0.960 304 R CB -0.536 29.764 30.300 -0.001 0.000 0.858 304 R HN 0.603 nan 8.270 nan 0.000 0.439 305 L N 0.147 121.399 121.223 0.047 0.000 2.005 305 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 305 L C 2.053 179.000 176.870 0.128 0.000 1.072 305 L CA 1.577 56.474 54.840 0.094 0.000 0.744 305 L CB -0.592 41.523 42.059 0.094 0.000 0.895 305 L HN -0.002 nan 8.230 nan 0.000 0.433 306 V N 0.794 120.796 119.914 0.147 0.000 2.317 306 V HA -0.369 3.750 4.120 -0.000 0.000 0.251 306 V C 2.489 178.686 176.094 0.170 0.000 1.065 306 V CA 2.171 64.595 62.300 0.207 0.000 1.049 306 V CB -0.972 31.049 31.823 0.330 0.000 0.651 306 V HN 0.564 nan 8.190 nan 0.000 0.450 307 N N -0.256 118.514 118.700 0.116 0.000 2.092 307 N HA -0.178 4.562 4.740 -0.000 0.000 0.189 307 N C 1.947 177.466 175.510 0.014 0.000 1.040 307 N CA 1.575 54.633 53.050 0.013 0.000 0.845 307 N CB -0.348 38.163 38.487 0.040 0.000 1.017 307 N HN 0.607 nan 8.380 nan 0.000 0.426 308 E N 0.778 121.041 120.200 0.105 0.000 2.108 308 E HA -0.192 4.158 4.350 -0.000 0.000 0.203 308 E C 1.814 178.513 176.600 0.165 0.000 1.022 308 E CA 1.485 57.972 56.400 0.144 0.000 0.823 308 E CB 0.127 29.898 29.700 0.119 0.000 0.744 308 E HN 0.059 nan 8.360 nan 0.000 0.456 309 V N 0.000 120.031 119.914 0.194 0.000 2.548 309 V HA -0.210 3.909 4.120 -0.000 0.000 0.249 309 V C 1.936 178.241 176.094 0.351 0.000 1.055 309 V CA 1.762 64.229 62.300 0.278 0.000 1.065 309 V CB -0.613 31.378 31.823 0.280 0.000 0.681 309 V HN 0.390 nan 8.190 nan 0.000 0.462 310 Y N 0.511 120.874 120.300 0.104 0.000 2.242 310 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 310 Y C 2.690 178.533 175.900 -0.094 0.000 1.137 310 Y CA 1.713 59.759 58.100 -0.089 0.000 1.181 310 Y CB -0.258 38.082 38.460 -0.200 0.000 0.989 310 Y HN 0.320 nan 8.280 nan 0.000 0.527 311 H N -0.622 118.474 119.070 0.043 0.000 2.491 311 H HA -0.093 4.463 4.556 -0.000 0.000 0.290 311 H C 2.061 177.323 175.328 -0.111 0.000 1.050 311 H CA 1.492 57.486 56.048 -0.090 0.000 1.309 311 H CB -0.327 29.382 29.762 -0.088 0.000 1.392 311 H HN 0.461 nan 8.280 nan 0.000 0.554 312 M N -0.717 118.937 119.600 0.089 0.000 2.374 312 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 312 M C 1.143 177.287 176.300 -0.260 0.000 1.067 312 M CA 1.489 56.756 55.300 -0.055 0.000 1.103 312 M CB 0.027 32.625 32.600 -0.003 0.000 1.402 312 M HN 0.199 nan 8.290 nan 0.000 0.444 313 Y N -1.741 118.406 120.300 -0.255 0.000 2.607 313 Y HA 0.240 4.790 4.550 -0.000 0.000 0.276 313 Y C 0.999 176.663 175.900 -0.394 0.000 1.117 313 Y CA -0.173 57.718 58.100 -0.348 0.000 1.273 313 Y CB 0.398 38.530 38.460 -0.546 0.000 1.282 313 Y HN 0.069 nan 8.280 nan 0.000 0.514 314 N N 0.904 119.387 118.700 -0.362 0.000 2.569 314 N HA 0.157 4.897 4.740 -0.000 0.000 0.254 314 N C 0.631 176.098 175.510 -0.072 0.000 1.004 314 N CA -0.052 52.831 53.050 -0.278 0.000 0.904 314 N CB 0.955 39.108 38.487 -0.558 0.000 1.165 314 N HN 0.177 nan 8.380 nan 0.000 0.513 315 R N 1.200 121.579 120.500 -0.201 0.000 2.081 315 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 315 R C 0.542 176.604 176.300 -0.397 0.000 1.131 315 R CA 1.479 57.335 56.100 -0.407 0.000 0.960 315 R CB 0.103 29.951 30.300 -0.753 0.000 0.856 315 R HN 0.664 nan 8.270 nan 0.000 0.436 316 H N -1.840 117.232 119.070 0.003 0.000 2.528 316 H HA 0.327 4.883 4.556 -0.000 0.000 0.282 316 H C -0.222 175.166 175.328 0.099 0.000 1.097 316 H CA -0.283 55.771 56.048 0.011 0.000 1.121 316 H CB 0.692 30.466 29.762 0.021 0.000 1.590 316 H HN 0.122 nan 8.280 nan 0.000 0.553 317 Q N 0.769 120.752 119.800 0.305 0.000 2.345 317 Q HA 0.306 4.645 4.340 -0.000 0.000 0.275 317 Q C -1.562 174.627 176.000 0.317 0.000 1.063 317 Q CA -0.913 55.093 55.803 0.339 0.000 0.819 317 Q CB 2.791 31.697 28.738 0.281 0.000 1.356 317 Q HN 0.196 nan 8.270 nan 0.000 0.418 318 Y N 1.251 121.669 120.300 0.196 0.000 2.320 318 Y HA 0.431 4.981 4.550 -0.000 0.000 0.324 318 Y C -2.051 173.738 175.900 -0.186 0.000 1.190 318 Y CA -2.171 55.934 58.100 0.009 0.000 1.215 318 Y CB 0.490 38.962 38.460 0.019 0.000 1.221 318 Y HN 0.420 nan 8.280 nan 0.000 0.486 319 P HA 0.205 nan 4.420 nan 0.000 0.285 319 P C -1.154 176.044 177.300 -0.169 0.000 1.280 319 P CA -0.726 62.058 63.100 -0.526 0.000 0.862 319 P CB 0.961 31.981 31.700 -1.134 0.000 1.153 320 F N 1.946 121.775 119.950 -0.201 0.000 2.427 320 F HA 0.431 4.958 4.527 -0.000 0.000 0.352 320 F C -0.954 174.797 175.800 -0.082 0.000 1.100 320 F CA 0.121 58.046 58.000 -0.126 0.000 1.191 320 F CB 0.468 39.394 39.000 -0.123 0.000 1.128 320 F HN -0.013 nan 8.300 nan 0.000 0.533 321 V N 6.535 126.021 119.914 -0.713 0.000 2.686 321 V HA 0.507 4.627 4.120 -0.000 0.000 0.306 321 V C -1.046 174.745 176.094 -0.505 0.000 1.065 321 V CA -0.886 61.127 62.300 -0.478 0.000 0.894 321 V CB 1.669 33.233 31.823 -0.431 0.000 1.004 321 V HN 0.607 nan 8.190 nan 0.000 0.424 322 V N 5.997 125.803 119.914 -0.181 0.000 2.445 322 V HA 0.517 4.637 4.120 -0.000 0.000 0.283 322 V C -0.927 175.205 176.094 0.063 0.000 1.014 322 V CA -0.189 62.141 62.300 0.051 0.000 0.852 322 V CB 1.563 33.549 31.823 0.272 0.000 1.021 322 V HN 0.675 nan 8.190 nan 0.000 0.435 323 L N 4.411 125.607 121.223 -0.045 0.000 2.385 323 L HA 0.635 4.974 4.340 -0.000 0.000 0.273 323 L C -0.487 176.484 176.870 0.168 0.000 0.990 323 L CA -0.139 54.687 54.840 -0.023 0.000 0.821 323 L CB 2.227 44.206 42.059 -0.133 0.000 1.279 323 L HN 0.658 nan 8.230 nan 0.000 0.412 324 N N 3.880 122.630 118.700 0.084 0.000 2.372 324 N HA 0.578 5.318 4.740 -0.000 0.000 0.285 324 N C -1.450 174.081 175.510 0.035 0.000 1.008 324 N CA -0.348 52.779 53.050 0.129 0.000 0.880 324 N CB 1.257 39.751 38.487 0.011 0.000 1.239 324 N HN 0.462 nan 8.380 nan 0.000 0.484 325 I N 1.949 122.577 120.570 0.097 0.000 2.328 325 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 325 I C 0.046 176.253 176.117 0.151 0.000 1.012 325 I CA -0.604 60.750 61.300 0.090 0.000 1.195 325 I CB 1.435 39.484 38.000 0.083 0.000 1.350 325 I HN 0.418 nan 8.210 nan 0.000 0.464 326 S N 6.242 122.040 115.700 0.164 0.000 2.457 326 S HA 0.747 5.217 4.470 -0.000 0.000 0.289 326 S C -0.350 174.373 174.600 0.206 0.000 1.163 326 S CA -0.487 57.809 58.200 0.159 0.000 1.078 326 S CB 0.753 64.026 63.200 0.123 0.000 0.987 326 S HN 0.479 nan 8.310 nan 0.000 0.482 327 V N 2.152 122.148 119.914 0.136 0.000 3.226 327 V HA 0.600 4.719 4.120 -0.000 0.000 0.304 327 V C -0.615 175.487 176.094 0.013 0.000 1.336 327 V CA -1.162 61.168 62.300 0.049 0.000 1.066 327 V CB 1.538 33.401 31.823 0.066 0.000 1.087 327 V HN 0.786 nan 8.190 nan 0.000 0.451 328 D N 0.784 121.158 120.400 -0.042 0.000 2.372 328 D HA 0.084 4.724 4.640 -0.000 0.000 0.243 328 D C 1.076 177.375 176.300 -0.002 0.000 1.121 328 D CA 0.745 54.730 54.000 -0.024 0.000 0.898 328 D CB 2.094 42.867 40.800 -0.045 0.000 1.202 328 D HN 0.870 nan 8.370 nan 0.000 0.428 329 S N 1.872 117.576 115.700 0.007 0.000 2.555 329 S HA -0.104 4.366 4.470 -0.000 0.000 0.230 329 S C 1.103 175.712 174.600 0.015 0.000 0.978 329 S CA 0.576 58.787 58.200 0.018 0.000 0.934 329 S CB -0.035 63.175 63.200 0.017 0.000 0.766 329 S HN 0.399 nan 8.310 nan 0.000 0.533 330 E N -0.012 120.190 120.200 0.004 0.000 2.474 330 E HA 0.204 4.554 4.350 -0.000 0.000 0.195 330 E C 0.007 176.613 176.600 0.010 0.000 1.039 330 E CA 0.034 56.437 56.400 0.004 0.000 0.881 330 E CB -0.034 29.662 29.700 -0.006 0.000 0.970 330 E HN 0.466 nan 8.360 nan 0.000 0.486 331 C N 1.219 120.528 119.300 0.016 0.000 2.352 331 C HA 0.364 4.824 4.460 -0.000 0.000 0.321 331 C C 0.847 175.878 174.990 0.067 0.000 1.407 331 C CA -0.657 58.383 59.018 0.037 0.000 1.783 331 C CB -1.436 26.316 27.740 0.020 0.000 2.698 331 C HN 0.122 nan 8.230 nan 0.000 0.555 332 V N -3.491 116.454 119.914 0.051 0.000 3.189 332 V HA 0.837 4.957 4.120 -0.000 0.000 0.312 332 V C -1.164 174.955 176.094 0.041 0.000 1.452 332 V CA -0.480 61.853 62.300 0.056 0.000 1.006 332 V CB 1.115 32.972 31.823 0.057 0.000 1.083 332 V HN 0.158 nan 8.190 nan 0.000 0.481 345 L N 1.157 122.411 121.223 0.051 0.000 2.399 345 L HA 0.468 4.808 4.340 -0.000 0.000 0.266 345 L C -0.355 176.573 176.870 0.097 0.000 1.114 345 L CA -0.325 54.569 54.840 0.090 0.000 0.804 345 L CB 0.677 42.782 42.059 0.076 0.000 1.146 345 L HN 0.320 nan 8.230 nan 0.000 0.451 346 Q N 1.171 121.058 119.800 0.145 0.000 2.297 346 Q HA 0.275 4.615 4.340 -0.000 0.000 0.268 346 Q C 0.003 176.129 176.000 0.210 0.000 1.045 346 Q CA -0.593 55.288 55.803 0.131 0.000 0.861 346 Q CB 1.657 30.452 28.738 0.095 0.000 1.344 346 Q HN 0.600 nan 8.270 nan 0.000 0.452 347 E N 0.164 120.465 120.200 0.169 0.000 2.805 347 E HA -0.326 4.023 4.350 -0.000 0.000 0.266 347 E C 0.663 177.381 176.600 0.198 0.000 1.092 347 E CA 1.024 57.551 56.400 0.212 0.000 0.781 347 E CB -0.659 29.215 29.700 0.290 0.000 1.379 347 E HN 0.769 nan 8.360 nan 0.000 0.433 348 E N 1.466 121.726 120.200 0.099 0.000 2.147 348 E HA -0.265 4.084 4.350 -0.000 0.000 0.199 348 E C 1.651 178.181 176.600 -0.117 0.000 1.005 348 E CA 1.866 58.241 56.400 -0.043 0.000 0.810 348 E CB 0.101 29.785 29.700 -0.026 0.000 0.736 348 E HN 0.362 nan 8.360 nan 0.000 0.460 349 K N 0.011 120.389 120.400 -0.038 0.000 2.103 349 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 349 K C 2.266 178.712 176.600 -0.258 0.000 1.048 349 K CA 1.261 57.492 56.287 -0.093 0.000 0.930 349 K CB -0.294 32.255 32.500 0.081 0.000 0.716 349 K HN 0.202 nan 8.250 nan 0.000 0.444 350 L N 1.509 122.670 121.223 -0.104 0.000 2.046 350 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 350 L C 2.110 178.861 176.870 -0.199 0.000 1.077 350 L CA 1.341 56.130 54.840 -0.085 0.000 0.747 350 L CB -0.617 41.494 42.059 0.087 0.000 0.896 350 L HN 0.085 nan 8.230 nan 0.000 0.432 351 L N -0.734 120.271 121.223 -0.363 0.000 2.046 351 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 351 L C 2.265 178.883 176.870 -0.419 0.000 1.077 351 L CA 1.849 56.299 54.840 -0.649 0.000 0.747 351 L CB -0.668 40.671 42.059 -1.200 0.000 0.896 351 L HN 0.331 nan 8.230 nan 0.000 0.432 352 L N -0.801 120.159 121.223 -0.437 0.000 2.093 352 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 352 L C 2.674 179.260 176.870 -0.473 0.000 1.085 352 L CA 0.987 55.571 54.840 -0.427 0.000 0.755 352 L CB -0.999 40.755 42.059 -0.509 0.000 0.904 352 L HN 0.367 nan 8.230 nan 0.000 0.435 353 A N 0.085 122.528 122.820 -0.628 0.000 1.845 353 A HA -0.173 4.146 4.320 -0.000 0.000 0.215 353 A C 2.357 179.851 177.584 -0.150 0.000 1.195 353 A CA 1.994 53.813 52.037 -0.363 0.000 0.616 353 A CB -1.000 17.841 19.000 -0.265 0.000 0.832 353 A HN 0.142 nan 8.150 nan 0.000 0.443 354 V N -0.273 119.558 119.914 -0.138 0.000 2.282 354 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 354 V C 2.528 178.627 176.094 0.009 0.000 1.057 354 V CA 2.180 64.447 62.300 -0.056 0.000 1.032 354 V CB -0.892 30.896 31.823 -0.058 0.000 0.645 354 V HN 0.556 nan 8.190 nan 0.000 0.447 355 L N 0.100 121.320 121.223 -0.005 0.000 2.012 355 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 355 L C 2.445 179.359 176.870 0.074 0.000 1.073 355 L CA 2.283 57.196 54.840 0.120 0.000 0.748 355 L CB -0.771 41.322 42.059 0.058 0.000 0.891 355 L HN 0.307 nan 8.230 nan 0.000 0.431 356 K N -1.869 118.547 120.400 0.027 0.000 2.103 356 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 356 K C 1.839 178.451 176.600 0.020 0.000 1.052 356 K CA 1.603 57.921 56.287 0.052 0.000 0.945 356 K CB -0.057 32.511 32.500 0.114 0.000 0.722 356 K HN 0.340 nan 8.250 nan 0.000 0.443 357 T N 0.328 114.887 114.554 0.007 0.000 2.777 357 T HA -0.083 4.266 4.350 -0.000 0.000 0.266 357 T C 1.939 176.601 174.700 -0.063 0.000 1.040 357 T CA 1.525 63.621 62.100 -0.006 0.000 1.141 357 T CB -0.158 68.708 68.868 -0.003 0.000 0.868 357 T HN 0.190 nan 8.240 nan 0.000 0.444 358 S N 1.380 117.031 115.700 -0.083 0.000 2.356 358 S HA 0.027 4.496 4.470 -0.000 0.000 0.223 358 S C 2.045 176.387 174.600 -0.430 0.000 1.032 358 S CA 0.925 59.007 58.200 -0.196 0.000 1.005 358 S CB -0.504 62.649 63.200 -0.078 0.000 0.867 358 S HN 0.345 nan 8.310 nan 0.000 0.449 359 L N 0.908 121.851 121.223 -0.468 0.000 2.083 359 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 359 L C 2.206 178.698 176.870 -0.629 0.000 1.083 359 L CA 1.041 55.475 54.840 -0.678 0.000 0.752 359 L CB -0.548 41.273 42.059 -0.396 0.000 0.899 359 L HN 0.318 nan 8.230 nan 0.000 0.433 360 I N -0.199 120.229 120.570 -0.237 0.000 2.142 360 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 360 I C 2.464 178.525 176.117 -0.093 0.000 1.078 360 I CA 1.611 62.887 61.300 -0.039 0.000 1.343 360 I CB -0.809 37.246 38.000 0.092 0.000 1.046 360 I HN 0.275 nan 8.210 nan 0.000 0.405 361 G N -0.109 108.615 108.800 -0.127 0.000 2.625 361 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.214 361 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.214 361 G C 1.611 176.401 174.900 -0.182 0.000 1.132 361 G CA 0.180 45.218 45.100 -0.104 0.000 0.782 361 G HN 0.245 nan 8.290 nan 0.000 0.538 362 M N -0.873 118.507 119.600 -0.366 0.000 2.466 362 M HA 0.250 4.730 4.480 -0.000 0.000 0.265 362 M C 1.432 177.499 176.300 -0.387 0.000 1.122 362 M CA 0.672 55.685 55.300 -0.478 0.000 1.157 362 M CB 0.119 32.230 32.600 -0.815 0.000 1.352 362 M HN 0.195 nan 8.290 nan 0.000 0.464 363 F N 0.195 119.947 119.950 -0.330 0.000 2.656 363 F HA 0.132 4.659 4.527 -0.000 0.000 0.291 363 F C 1.089 176.801 175.800 -0.147 0.000 1.122 363 F CA -0.423 57.295 58.000 -0.470 0.000 1.427 363 F CB -0.499 37.658 39.000 -1.405 0.000 1.125 363 F HN -0.024 nan 8.300 nan 0.000 0.583 364 D N 0.000 120.498 120.400 0.164 0.000 6.856 364 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 364 D CA 0.000 54.127 54.000 0.211 0.000 0.868 364 D CB 0.000 40.904 40.800 0.173 0.000 0.688 364 D HN 0.000 nan 8.370 nan 0.000 0.683