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 1e5x_1_A DATA FIRST_RESID 10 DATA SEQUENCE IETAVKPPHR TEDNIRDEXX XXXXNAVNPF SAKYVPFNAA PGSTESYSLD DATA SEQUENCE EIVYRXXXXG LLDVEHDXEA LKRFDGAYWR DLFDSRVGKS TWPYGSGVWS DATA SEQUENCE KKEWVLPEID DDDIVSAFEG NSNLFWAERF GKQFLGXNDL WVKHCGISHT DATA SEQUENCE GSFKDLGXTV LVSQVNRLRK XKRPVVGVGC ASTGDTSAAL SAYCASAGIP DATA SEQUENCE SIVFLPANKI SXAQLVQPIA NGAFVLSIDT DFDGCXKLIR EITAELPIYL DATA SEQUENCE ANSLNSLRLE GQKTAAIEIL QQFDWQVPDW VIVPGGNLGN IYAFYKGFKX DATA SEQUENCE CQELGLVDRI PRXVCAQAAN ANPLYLHYKS GWKDFKPXXX XXXXXXXXXX DATA SEQUENCE XXXVSIDRAV YALKKCNGIV EEATEEELXD AXAQADSTGX FICPHTGVAL DATA SEQUENCE TALFKLRNQG VIAPTDRTVV VSTAHGLKFT QSKIDYHSNA IPDXACRFSN DATA SEQUENCE PPVDVKADFG AVXDVLKSYL GSNTLTS 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.129 176.117 0.020 0.000 1.063 10 I CA 0.000 61.310 61.300 0.017 0.000 1.566 10 I CB 0.000 38.010 38.000 0.017 0.000 1.214 11 E N 0.909 121.122 120.200 0.023 0.000 2.249 11 E HA 0.342 4.701 4.350 0.015 0.000 0.263 11 E C -0.299 176.315 176.600 0.024 0.000 0.950 11 E CA -0.628 55.788 56.400 0.027 0.000 0.827 11 E CB 1.917 31.637 29.700 0.034 0.000 1.220 11 E HN 0.064 nan 8.360 nan 0.000 0.411 12 T N 0.131 114.701 114.554 0.026 0.000 2.930 12 T HA 0.298 4.658 4.350 0.015 0.000 0.306 12 T C 0.033 174.744 174.700 0.019 0.000 1.045 12 T CA -0.473 61.638 62.100 0.019 0.000 1.134 12 T CB 0.466 69.345 68.868 0.020 0.000 0.961 12 T HN 0.496 nan 8.240 nan 0.000 0.545 13 A N 4.441 127.266 122.820 0.008 0.000 2.498 13 A HA 0.408 4.738 4.320 0.015 0.000 0.239 13 A C 0.579 178.161 177.584 -0.002 0.000 1.068 13 A CA -0.479 51.561 52.037 0.004 0.000 0.766 13 A CB -0.082 18.915 19.000 -0.005 0.000 1.003 13 A HN 0.883 nan 8.150 nan 0.000 0.497 14 V N 3.748 123.668 119.914 0.011 0.000 2.599 14 V HA -0.010 4.119 4.120 0.015 0.000 0.300 14 V C 0.912 176.974 176.094 -0.054 0.000 1.034 14 V CA 0.428 62.738 62.300 0.016 0.000 1.115 14 V CB 0.350 32.203 31.823 0.051 0.000 0.934 14 V HN 0.864 nan 8.190 nan 0.000 0.485 15 K N 7.614 127.910 120.400 -0.174 0.000 2.298 15 K HA 0.211 4.540 4.320 0.015 0.000 0.280 15 K C -1.328 175.171 176.600 -0.168 0.000 1.032 15 K CA -1.315 54.795 56.287 -0.295 0.000 0.958 15 K CB 1.012 33.072 32.500 -0.733 0.000 0.978 15 K HN 0.458 nan 8.250 nan 0.000 0.472 16 P HA -0.083 nan 4.420 nan 0.000 0.221 16 P C -1.423 175.860 177.300 -0.029 0.000 1.150 16 P CA 0.973 64.046 63.100 -0.045 0.000 0.800 16 P CB -0.493 31.184 31.700 -0.038 0.000 0.787 17 P HA -0.054 nan 4.420 nan 0.000 0.236 17 P C 0.407 177.759 177.300 0.086 0.000 1.177 17 P CA 0.379 63.477 63.100 -0.004 0.000 0.773 17 P CB -0.382 31.305 31.700 -0.021 0.000 0.878 18 H N 1.281 120.333 119.070 -0.031 0.000 2.732 18 H HA 0.177 4.742 4.556 0.015 0.000 0.351 18 H C 1.206 176.505 175.328 -0.049 0.000 1.090 18 H CA -0.526 55.499 56.048 -0.038 0.000 1.431 18 H CB 0.919 30.668 29.762 -0.022 0.000 1.447 18 H HN 0.127 nan 8.280 nan 0.000 0.582 19 R N 0.419 120.921 120.500 0.003 0.000 2.797 19 R HA 0.186 4.535 4.340 0.015 0.000 0.251 19 R C 0.875 177.127 176.300 -0.081 0.000 1.107 19 R CA -0.304 55.753 56.100 -0.071 0.000 1.084 19 R CB 0.290 30.491 30.300 -0.166 0.000 1.205 19 R HN 0.642 nan 8.270 nan 0.000 0.515 20 T N -3.065 111.447 114.554 -0.070 0.000 2.962 20 T HA -0.152 4.207 4.350 0.015 0.000 0.270 20 T C 1.528 176.205 174.700 -0.038 0.000 1.088 20 T CA 1.419 63.533 62.100 0.023 0.000 1.127 20 T CB -0.162 68.805 68.868 0.165 0.000 0.883 20 T HN 0.753 nan 8.240 nan 0.000 0.493 21 E N 1.190 121.196 120.200 -0.322 0.000 2.046 21 E HA -0.138 4.221 4.350 0.015 0.000 0.190 21 E C 1.782 178.229 176.600 -0.256 0.000 0.982 21 E CA 1.304 57.392 56.400 -0.519 0.000 0.800 21 E CB -0.015 29.173 29.700 -0.852 0.000 0.756 21 E HN 0.487 nan 8.360 nan 0.000 0.449 22 D N 0.420 120.650 120.400 -0.284 0.000 2.097 22 D HA -0.196 4.453 4.640 0.015 0.000 0.197 22 D C 1.727 177.848 176.300 -0.298 0.000 0.984 22 D CA 0.692 54.478 54.000 -0.355 0.000 0.826 22 D CB -0.655 39.771 40.800 -0.623 0.000 0.973 22 D HN 0.199 nan 8.370 nan 0.000 0.460 23 N N 1.408 119.986 118.700 -0.204 0.000 2.247 23 N HA -0.166 4.584 4.740 0.015 0.000 0.189 23 N C 1.865 177.385 175.510 0.017 0.000 1.009 23 N CA 0.867 53.892 53.050 -0.043 0.000 0.872 23 N CB 0.048 38.560 38.487 0.042 0.000 0.980 23 N HN 0.403 nan 8.380 nan 0.000 0.436 24 I N -2.902 117.684 120.570 0.026 0.000 3.941 24 I HA 0.194 4.373 4.170 0.015 0.000 0.321 24 I C 2.095 178.244 176.117 0.053 0.000 1.284 24 I CA -0.137 61.208 61.300 0.075 0.000 1.226 24 I CB -0.168 37.907 38.000 0.125 0.000 1.045 24 I HN -0.187 nan 8.210 nan 0.000 0.420 25 R N 1.745 122.247 120.500 0.003 0.000 2.249 25 R HA -0.117 4.232 4.340 0.015 0.000 0.230 25 R C -0.263 176.049 176.300 0.021 0.000 1.121 25 R CA 0.959 57.059 56.100 0.000 0.000 0.997 25 R CB -0.422 29.848 30.300 -0.050 0.000 0.867 25 R HN 0.410 nan 8.270 nan 0.000 0.465 26 D N 1.527 121.944 120.400 0.029 0.000 2.385 26 D HA 0.041 4.690 4.640 0.015 0.000 0.260 26 D C -0.339 175.997 176.300 0.060 0.000 1.326 26 D CA 0.863 54.891 54.000 0.046 0.000 1.023 26 D CB 0.307 41.141 40.800 0.056 0.000 1.083 26 D HN 0.222 nan 8.370 nan 0.000 0.517 35 A N 0.340 123.176 122.820 0.026 0.000 2.495 35 A HA 0.613 4.942 4.320 0.015 0.000 0.260 35 A C -0.164 177.426 177.584 0.012 0.000 1.608 35 A CA -0.037 52.010 52.037 0.015 0.000 0.834 35 A CB -0.242 18.764 19.000 0.011 0.000 1.526 35 A HN 0.012 nan 8.150 nan 0.000 0.578 36 V N 1.896 121.810 119.914 -0.001 0.000 2.461 36 V HA 0.129 4.258 4.120 0.015 0.000 0.275 36 V C 0.323 176.400 176.094 -0.029 0.000 1.047 36 V CA -0.591 61.704 62.300 -0.008 0.000 0.955 36 V CB 0.761 32.575 31.823 -0.014 0.000 0.988 36 V HN 0.747 nan 8.190 nan 0.000 0.471 37 N N 7.734 126.424 118.700 -0.016 0.000 2.420 37 N HA 0.168 4.917 4.740 0.015 0.000 0.262 37 N C -0.927 174.519 175.510 -0.107 0.000 1.144 37 N CA -1.577 51.450 53.050 -0.039 0.000 0.952 37 N CB 1.454 39.969 38.487 0.048 0.000 1.081 37 N HN 0.425 nan 8.380 nan 0.000 0.480 38 P HA 0.061 nan 4.420 nan 0.000 0.236 38 P C -0.533 176.630 177.300 -0.229 0.000 1.177 38 P CA 0.446 63.345 63.100 -0.335 0.000 0.773 38 P CB 0.157 31.569 31.700 -0.481 0.000 0.878 39 F N 1.278 121.333 119.950 0.175 0.000 2.422 39 F HA 0.517 5.053 4.527 0.015 0.000 0.333 39 F C 1.133 177.030 175.800 0.162 0.000 1.095 39 F CA -0.868 57.247 58.000 0.191 0.000 1.038 39 F CB 1.336 40.483 39.000 0.244 0.000 1.156 39 F HN -0.113 nan 8.300 nan 0.000 0.483 40 S N 0.698 116.611 115.700 0.354 0.000 2.615 40 S HA 0.969 5.448 4.470 0.015 0.000 0.269 40 S C -1.354 173.327 174.600 0.135 0.000 1.161 40 S CA -0.636 57.688 58.200 0.206 0.000 0.817 40 S CB 1.732 64.989 63.200 0.095 0.000 1.131 40 S HN 1.252 nan 8.310 nan 0.000 0.467 41 A N 0.791 123.608 122.820 -0.005 0.000 2.587 41 A HA 0.958 5.288 4.320 0.015 0.000 0.293 41 A C -1.261 175.894 177.584 -0.715 0.000 1.087 41 A CA -0.872 51.046 52.037 -0.198 0.000 0.692 41 A CB 1.679 20.553 19.000 -0.211 0.000 1.291 41 A HN 1.329 nan 8.150 nan 0.000 0.407 42 K N -0.029 119.914 120.400 -0.761 0.000 2.555 42 K HA 0.593 4.922 4.320 0.015 0.000 0.279 42 K C -1.792 174.556 176.600 -0.420 0.000 0.986 42 K CA -0.803 54.865 56.287 -1.032 0.000 0.880 42 K CB 0.856 33.085 32.500 -0.452 0.000 1.474 42 K HN 0.445 nan 8.250 nan 0.000 0.433 43 Y N 0.326 120.549 120.300 -0.128 0.000 2.346 43 Y HA 0.393 4.952 4.550 0.015 0.000 0.330 43 Y C 0.205 176.128 175.900 0.039 0.000 1.178 43 Y CA -0.148 58.023 58.100 0.118 0.000 1.331 43 Y CB 1.430 39.977 38.460 0.144 0.000 1.253 43 Y HN 0.300 nan 8.280 nan 0.000 0.529 44 V N 5.024 125.093 119.914 0.258 0.000 3.049 44 V HA 0.418 4.548 4.120 0.015 0.000 0.309 44 V C -2.357 173.811 176.094 0.122 0.000 1.148 44 V CA -2.411 59.961 62.300 0.120 0.000 0.990 44 V CB 2.886 34.742 31.823 0.055 0.000 1.039 44 V HN 0.583 nan 8.190 nan 0.000 0.430 45 P HA 0.057 nan 4.420 nan 0.000 0.267 45 P C -0.625 176.647 177.300 -0.048 0.000 1.205 45 P CA 0.009 62.977 63.100 -0.219 0.000 0.765 45 P CB 0.280 31.441 31.700 -0.898 0.000 0.828 46 F N 4.506 124.524 119.950 0.113 0.000 2.571 46 F HA 0.064 4.600 4.527 0.015 0.000 0.384 46 F C 0.968 176.706 175.800 -0.104 0.000 1.058 46 F CA 0.282 58.283 58.000 0.002 0.000 1.200 46 F CB -0.630 38.376 39.000 0.010 0.000 1.077 46 F HN 0.451 nan 8.300 nan 0.000 0.558 47 N N 4.000 122.054 118.700 -1.077 0.000 2.586 47 N HA -0.171 4.578 4.740 0.015 0.000 0.282 47 N C -1.189 174.066 175.510 -0.425 0.000 1.171 47 N CA 0.905 53.403 53.050 -0.919 0.000 0.733 47 N CB -0.802 36.821 38.487 -1.440 0.000 0.910 47 N HN 1.014 nan 8.380 nan 0.000 0.548 48 A N 0.869 123.513 122.820 -0.293 0.000 3.886 48 A HA 0.993 5.322 4.320 0.015 0.000 0.217 48 A C -0.538 176.963 177.584 -0.138 0.000 0.876 48 A CA 0.060 51.974 52.037 -0.205 0.000 0.726 48 A CB 0.463 19.307 19.000 -0.261 0.000 1.479 48 A HN 1.103 nan 8.150 nan 0.000 0.792 49 A N -0.625 122.124 122.820 -0.118 0.000 2.389 49 A HA 0.817 5.146 4.320 0.015 0.000 0.293 49 A C -2.628 174.909 177.584 -0.079 0.000 1.186 49 A CA -1.527 50.462 52.037 -0.079 0.000 0.828 49 A CB -0.778 18.186 19.000 -0.060 0.000 1.369 49 A HN 0.550 nan 8.150 nan 0.000 0.446 50 P HA 0.355 nan 4.420 nan 0.000 0.261 50 P C 0.455 177.720 177.300 -0.058 0.000 1.158 50 P CA 1.596 64.667 63.100 -0.049 0.000 0.758 50 P CB 0.286 31.965 31.700 -0.034 0.000 0.763 51 G N 0.788 109.553 108.800 -0.058 0.000 2.552 51 G HA2 0.295 4.264 3.960 0.015 0.000 0.137 51 G HA3 0.295 4.264 3.960 0.015 0.000 0.137 51 G C -0.448 174.420 174.900 -0.053 0.000 1.135 51 G CA -0.024 45.040 45.100 -0.060 0.000 1.047 51 G HN 0.626 nan 8.290 nan 0.000 0.501 52 S N -0.840 114.823 115.700 -0.061 0.000 2.580 52 S HA 0.597 5.076 4.470 0.015 0.000 0.261 52 S C -0.068 174.519 174.600 -0.023 0.000 1.366 52 S CA 1.010 59.188 58.200 -0.037 0.000 0.996 52 S CB 1.287 64.469 63.200 -0.031 0.000 0.902 52 S HN 1.266 nan 8.310 nan 0.000 0.566 53 T N 1.114 115.669 114.554 0.003 0.000 2.907 53 T HA 0.431 4.790 4.350 0.015 0.000 0.344 53 T C -2.030 172.692 174.700 0.037 0.000 1.675 53 T CA -0.847 61.262 62.100 0.016 0.000 1.076 53 T CB 1.567 70.426 68.868 -0.016 0.000 1.483 53 T HN 0.831 nan 8.240 nan 0.000 0.487 54 E N 0.550 120.793 120.200 0.072 0.000 2.383 54 E HA 0.581 4.940 4.350 0.015 0.000 0.275 54 E C -0.683 175.959 176.600 0.069 0.000 0.918 54 E CA -0.900 55.559 56.400 0.098 0.000 0.764 54 E CB 1.999 31.793 29.700 0.157 0.000 1.252 54 E HN 0.435 nan 8.360 nan 0.000 0.449 55 S N 0.024 115.749 115.700 0.041 0.000 2.603 55 S HA 0.153 4.632 4.470 0.015 0.000 0.268 55 S C 0.192 174.830 174.600 0.062 0.000 1.317 55 S CA -0.256 57.908 58.200 -0.058 0.000 1.012 55 S CB 0.154 63.348 63.200 -0.009 0.000 0.926 55 S HN 0.465 nan 8.310 nan 0.000 0.539 56 Y N 1.724 121.985 120.300 -0.065 0.000 2.516 56 Y HA 0.106 4.665 4.550 0.016 0.000 0.291 56 Y C 2.643 178.583 175.900 0.066 0.000 1.131 56 Y CA 0.401 58.420 58.100 -0.135 0.000 1.281 56 Y CB -0.776 37.544 38.460 -0.232 0.000 1.013 56 Y HN 0.542 nan 8.280 nan 0.000 0.554 57 S N -0.349 115.474 115.700 0.205 0.000 2.522 57 S HA 0.062 4.541 4.470 0.015 0.000 0.227 57 S C 0.878 175.573 174.600 0.157 0.000 0.986 57 S CA 0.127 58.426 58.200 0.165 0.000 0.929 57 S CB -0.150 63.119 63.200 0.116 0.000 0.769 57 S HN 0.163 nan 8.310 nan 0.000 0.529 58 L N 1.361 122.694 121.223 0.183 0.000 2.439 58 L HA 0.256 4.605 4.340 0.015 0.000 0.259 58 L C -0.352 176.584 176.870 0.110 0.000 1.129 58 L CA -0.207 54.715 54.840 0.137 0.000 0.803 58 L CB 0.838 42.978 42.059 0.134 0.000 1.161 58 L HN 0.009 nan 8.230 nan 0.000 0.462 59 D N 0.215 120.607 120.400 -0.014 0.000 3.008 59 D HA 0.106 4.755 4.640 0.015 0.000 0.312 59 D C -0.489 175.711 176.300 -0.166 0.000 1.361 59 D CA -0.241 53.667 54.000 -0.153 0.000 0.858 59 D CB 0.341 40.961 40.800 -0.299 0.000 1.098 59 D HN 0.277 nan 8.370 nan 0.000 0.482 60 E N 0.547 120.641 120.200 -0.176 0.000 2.392 60 E HA 0.128 4.488 4.350 0.015 0.000 0.259 60 E C 0.933 177.355 176.600 -0.297 0.000 1.108 60 E CA -0.036 56.245 56.400 -0.199 0.000 0.916 60 E CB 1.536 31.130 29.700 -0.178 0.000 0.989 60 E HN 0.119 nan 8.360 nan 0.000 0.432 61 I N -0.621 119.821 120.570 -0.213 0.000 4.706 61 I HA 0.092 4.271 4.170 0.015 0.000 0.321 61 I C 0.611 176.620 176.117 -0.180 0.000 1.249 61 I CA 0.332 61.510 61.300 -0.203 0.000 1.321 61 I CB 0.264 38.178 38.000 -0.143 0.000 1.342 61 I HN 0.124 nan 8.210 nan 0.000 0.463 62 V N 0.043 119.862 119.914 -0.158 0.000 3.105 62 V HA 0.407 4.536 4.120 0.015 0.000 0.311 62 V C 0.054 176.085 176.094 -0.105 0.000 1.287 62 V CA -0.593 61.579 62.300 -0.213 0.000 1.066 62 V CB 2.122 33.805 31.823 -0.235 0.000 1.105 62 V HN 0.239 nan 8.190 nan 0.000 0.462 63 Y N 0.376 120.659 120.300 -0.028 0.000 2.603 63 Y HA 0.701 5.260 4.550 0.015 0.000 0.165 63 Y C 0.965 176.857 175.900 -0.013 0.000 1.186 63 Y CA -0.755 57.335 58.100 -0.018 0.000 1.600 63 Y CB -1.238 37.221 38.460 -0.002 0.000 1.092 63 Y HN 0.593 nan 8.280 nan 0.000 0.430 70 L N 2.046 123.053 121.223 -0.361 0.000 2.456 70 L HA 0.436 4.785 4.340 0.015 0.000 0.272 70 L C 0.468 177.438 176.870 0.167 0.000 1.189 70 L CA -0.158 54.613 54.840 -0.115 0.000 0.846 70 L CB 0.864 42.838 42.059 -0.141 0.000 1.111 70 L HN 0.005 nan 8.230 nan 0.000 0.475 71 L N 1.882 123.171 121.223 0.109 0.000 2.375 71 L HA 0.449 4.799 4.340 0.015 0.000 0.268 71 L C -0.542 176.483 176.870 0.257 0.000 1.058 71 L CA -0.290 54.687 54.840 0.229 0.000 0.803 71 L CB 1.618 43.712 42.059 0.058 0.000 1.212 71 L HN 0.571 nan 8.230 nan 0.000 0.451 72 D N -0.118 120.485 120.400 0.338 0.000 2.645 72 D HA 0.401 5.050 4.640 0.015 0.000 0.228 72 D C -1.282 175.228 176.300 0.349 0.000 1.148 72 D CA -0.312 53.897 54.000 0.349 0.000 0.860 72 D CB 2.560 43.604 40.800 0.407 0.000 1.548 72 D HN 0.031 nan 8.370 nan 0.000 0.460 73 V N 2.604 122.691 119.914 0.289 0.000 2.406 73 V HA 0.286 4.415 4.120 0.015 0.000 0.272 73 V C 0.009 176.170 176.094 0.111 0.000 1.043 73 V CA -0.225 62.194 62.300 0.198 0.000 0.915 73 V CB 1.179 33.026 31.823 0.040 0.000 0.988 73 V HN 0.487 nan 8.190 nan 0.000 0.466 74 E N 4.584 124.808 120.200 0.040 0.000 2.158 74 E HA 0.370 4.729 4.350 0.015 0.000 0.271 74 E C -0.893 175.630 176.600 -0.129 0.000 0.911 74 E CA -0.696 55.703 56.400 -0.000 0.000 0.767 74 E CB 0.870 30.582 29.700 0.020 0.000 1.120 74 E HN 0.735 nan 8.360 nan 0.000 0.405 75 H N 2.437 121.519 119.070 0.020 0.000 2.483 75 H HA 0.086 4.651 4.556 0.016 0.000 0.338 75 H C -0.129 175.194 175.328 -0.008 0.000 1.152 75 H CA -0.545 55.506 56.048 0.005 0.000 1.264 75 H CB 1.497 31.216 29.762 -0.071 0.000 1.510 75 H HN 0.636 nan 8.280 nan 0.000 0.530 79 A N 2.149 125.098 122.820 0.214 0.000 1.902 79 A HA -0.025 4.304 4.320 0.015 0.000 0.217 79 A C 2.190 180.133 177.584 0.597 0.000 1.181 79 A CA 1.542 53.791 52.037 0.353 0.000 0.623 79 A CB -0.706 18.534 19.000 0.400 0.000 0.818 79 A HN 0.291 nan 8.150 nan 0.000 0.443 80 L N -0.920 120.596 121.223 0.489 0.000 2.093 80 L HA -0.146 4.203 4.340 0.015 0.000 0.208 80 L C 2.335 179.539 176.870 0.557 0.000 1.085 80 L CA 1.429 56.567 54.840 0.497 0.000 0.755 80 L CB -0.388 41.632 42.059 -0.065 0.000 0.904 80 L HN 0.315 nan 8.230 nan 0.000 0.435 81 K N -0.035 120.544 120.400 0.299 0.000 2.504 81 K HA -0.060 4.269 4.320 0.015 0.000 0.195 81 K C 1.934 178.649 176.600 0.192 0.000 1.036 81 K CA 0.421 56.845 56.287 0.228 0.000 0.984 81 K CB 0.015 32.576 32.500 0.102 0.000 0.788 81 K HN 0.271 nan 8.250 nan 0.000 0.488 82 R N -0.080 120.538 120.500 0.198 0.000 2.328 82 R HA -0.005 4.344 4.340 0.015 0.000 0.207 82 R C -0.233 175.823 176.300 -0.406 0.000 1.056 82 R CA 0.591 56.632 56.100 -0.098 0.000 1.016 82 R CB 0.079 30.282 30.300 -0.162 0.000 0.872 82 R HN -0.007 nan 8.270 nan 0.000 0.471 83 F N 1.005 120.971 119.950 0.026 0.000 2.467 83 F HA 0.138 4.674 4.527 0.016 0.000 0.336 83 F C 0.269 176.042 175.800 -0.045 0.000 1.123 83 F CA -2.022 55.827 58.000 -0.252 0.000 0.964 83 F CB 1.135 39.695 39.000 -0.732 0.000 1.136 83 F HN -0.030 nan 8.300 nan 0.000 0.447 84 D N 0.991 121.416 120.400 0.043 0.000 2.384 84 D HA 0.206 4.856 4.640 0.015 0.000 0.244 84 D C 1.458 177.874 176.300 0.194 0.000 1.251 84 D CA -0.274 53.792 54.000 0.111 0.000 0.961 84 D CB 0.344 41.163 40.800 0.033 0.000 1.116 84 D HN 0.587 nan 8.370 nan 0.000 0.484 85 G N -0.597 108.299 108.800 0.160 0.000 2.446 85 G HA2 -0.214 3.755 3.960 0.015 0.000 0.217 85 G HA3 -0.214 3.755 3.960 0.015 0.000 0.217 85 G C 1.511 176.412 174.900 0.002 0.000 1.168 85 G CA 1.440 46.618 45.100 0.129 0.000 0.771 85 G HN 0.676 nan 8.290 nan 0.000 0.551 86 A N -0.165 122.638 122.820 -0.028 0.000 1.972 86 A HA -0.050 4.279 4.320 0.015 0.000 0.219 86 A C 2.188 179.701 177.584 -0.119 0.000 1.169 86 A CA 1.746 53.731 52.037 -0.087 0.000 0.635 86 A CB -0.619 18.353 19.000 -0.046 0.000 0.810 86 A HN 0.547 nan 8.150 nan 0.000 0.446 87 Y N -1.239 118.935 120.300 -0.210 0.000 2.200 87 Y HA -0.224 4.336 4.550 0.017 0.000 0.290 87 Y C 2.069 177.682 175.900 -0.478 0.000 1.137 87 Y CA 1.780 59.681 58.100 -0.331 0.000 1.163 87 Y CB -0.419 37.816 38.460 -0.375 0.000 0.988 87 Y HN 0.450 nan 8.280 nan 0.000 0.518 88 W N 0.488 121.611 121.300 -0.294 0.000 2.379 88 W HA -0.085 4.583 4.660 0.014 0.000 0.307 88 W C 2.608 178.576 176.519 -0.918 0.000 1.200 88 W CA 1.114 58.023 57.345 -0.727 0.000 1.297 88 W CB -0.319 28.932 29.460 -0.349 0.000 1.140 88 W HN -0.177 nan 8.180 nan 0.000 0.507 89 R N 0.306 120.524 120.500 -0.469 0.000 2.083 89 R HA -0.172 4.177 4.340 0.015 0.000 0.237 89 R C 1.584 177.760 176.300 -0.207 0.000 1.137 89 R CA 1.870 57.611 56.100 -0.599 0.000 0.951 89 R CB -0.678 29.104 30.300 -0.864 0.000 0.851 89 R HN 0.176 nan 8.270 nan 0.000 0.434 90 D N 0.591 120.827 120.400 -0.274 0.000 2.149 90 D HA -0.126 4.523 4.640 0.015 0.000 0.201 90 D C 1.872 178.004 176.300 -0.281 0.000 0.972 90 D CA 0.664 54.541 54.000 -0.205 0.000 0.835 90 D CB -0.177 40.495 40.800 -0.213 0.000 0.966 90 D HN 0.066 nan 8.370 nan 0.000 0.476 91 L N 0.248 121.146 121.223 -0.541 0.000 2.017 91 L HA -0.136 4.214 4.340 0.015 0.000 0.208 91 L C 1.980 178.715 176.870 -0.226 0.000 1.073 91 L CA 1.524 56.032 54.840 -0.554 0.000 0.745 91 L CB -0.597 40.909 42.059 -0.921 0.000 0.894 91 L HN -0.164 nan 8.230 nan 0.000 0.432 92 F N 0.247 120.085 119.950 -0.188 0.000 2.113 92 F HA -0.152 4.384 4.527 0.015 0.000 0.297 92 F C 2.412 178.177 175.800 -0.059 0.000 1.103 92 F CA 1.123 59.046 58.000 -0.127 0.000 1.248 92 F CB -1.433 37.537 39.000 -0.051 0.000 0.999 92 F HN 0.181 nan 8.300 nan 0.000 0.475 93 D N -0.167 120.365 120.400 0.220 0.000 2.178 93 D HA -0.136 4.513 4.640 0.015 0.000 0.201 93 D C 2.368 178.687 176.300 0.033 0.000 0.980 93 D CA 1.568 55.651 54.000 0.138 0.000 0.842 93 D CB -0.553 40.360 40.800 0.190 0.000 0.948 93 D HN 0.306 nan 8.370 nan 0.000 0.472 94 S N -0.010 115.680 115.700 -0.016 0.000 2.474 94 S HA -0.069 4.410 4.470 0.015 0.000 0.235 94 S C 1.682 176.249 174.600 -0.054 0.000 0.997 94 S CA 0.408 58.578 58.200 -0.049 0.000 0.949 94 S CB -0.078 63.064 63.200 -0.095 0.000 0.766 94 S HN 0.191 nan 8.310 nan 0.000 0.517 95 R N 0.398 120.863 120.500 -0.059 0.000 2.312 95 R HA 0.320 4.669 4.340 0.015 0.000 0.205 95 R C -0.260 176.008 176.300 -0.053 0.000 0.904 95 R CA -0.091 55.967 56.100 -0.070 0.000 1.052 95 R CB 0.208 30.436 30.300 -0.120 0.000 1.014 95 R HN 0.262 nan 8.270 nan 0.000 0.503 96 V N 1.139 121.027 119.914 -0.043 0.000 2.655 96 V HA 0.113 4.242 4.120 0.015 0.000 0.300 96 V C 1.394 177.463 176.094 -0.041 0.000 1.044 96 V CA 1.231 63.499 62.300 -0.053 0.000 1.095 96 V CB 0.931 32.726 31.823 -0.047 0.000 0.952 96 V HN 0.720 nan 8.190 nan 0.000 0.485 97 G N 3.495 112.265 108.800 -0.050 0.000 2.155 97 G HA2 -0.216 3.753 3.960 0.015 0.000 0.257 97 G HA3 -0.216 3.753 3.960 0.015 0.000 0.257 97 G C 0.244 175.133 174.900 -0.019 0.000 0.983 97 G CA 0.112 45.196 45.100 -0.028 0.000 0.676 97 G HN 0.538 nan 8.290 nan 0.000 0.528 98 K N 0.082 120.460 120.400 -0.038 0.000 2.098 98 K HA 0.631 4.960 4.320 0.015 0.000 0.261 98 K C 0.576 177.153 176.600 -0.039 0.000 0.987 98 K CA -0.370 55.911 56.287 -0.010 0.000 0.916 98 K CB 1.532 34.040 32.500 0.014 0.000 1.039 98 K HN 0.015 nan 8.250 nan 0.000 0.455 99 S N 0.408 116.143 115.700 0.059 0.000 2.664 99 S HA 0.034 4.513 4.470 0.015 0.000 0.245 99 S C 0.276 175.054 174.600 0.296 0.000 1.019 99 S CA -0.416 57.892 58.200 0.180 0.000 0.996 99 S CB 0.279 63.621 63.200 0.236 0.000 0.878 99 S HN 0.729 nan 8.310 nan 0.000 0.493 100 T N -0.834 113.835 114.554 0.192 0.000 2.816 100 T HA 0.305 4.664 4.350 0.015 0.000 0.282 100 T C -0.413 174.475 174.700 0.314 0.000 0.993 100 T CA -0.611 61.640 62.100 0.253 0.000 0.994 100 T CB 0.982 69.979 68.868 0.215 0.000 1.025 100 T HN 0.415 nan 8.240 nan 0.000 0.529 101 W N 3.149 124.499 121.300 0.083 0.000 2.391 101 W HA 0.351 5.019 4.660 0.014 0.000 0.311 101 W C -2.374 173.952 176.519 -0.321 0.000 1.087 101 W CA -2.815 54.533 57.345 0.005 0.000 1.209 101 W CB 2.131 31.580 29.460 -0.017 0.000 1.273 101 W HN 0.591 nan 8.180 nan 0.000 0.482 102 P HA 0.021 nan 4.420 nan 0.000 0.274 102 P C 0.393 177.347 177.300 -0.578 0.000 1.352 102 P CA 0.185 62.503 63.100 -1.303 0.000 0.947 102 P CB 0.143 30.872 31.700 -1.619 0.000 1.437 103 Y N 0.736 120.907 120.300 -0.214 0.000 2.651 103 Y HA 0.029 4.588 4.550 0.014 0.000 0.296 103 Y C 2.572 178.244 175.900 -0.379 0.000 1.150 103 Y CA 0.993 58.975 58.100 -0.196 0.000 1.348 103 Y CB -1.754 36.645 38.460 -0.103 0.000 0.983 103 Y HN 0.039 nan 8.280 nan 0.000 0.555 104 G N -0.986 107.420 108.800 -0.658 0.000 2.559 104 G HA2 -0.137 3.832 3.960 0.015 0.000 0.216 104 G HA3 -0.137 3.832 3.960 0.015 0.000 0.216 104 G C 0.821 175.017 174.900 -1.173 0.000 1.126 104 G CA 0.539 44.822 45.100 -1.362 0.000 0.778 104 G HN 0.344 nan 8.290 nan 0.000 0.543 105 S N -0.425 114.893 115.700 -0.637 0.000 2.537 105 S HA 0.483 4.962 4.470 0.015 0.000 0.275 105 S C 1.681 176.183 174.600 -0.163 0.000 1.272 105 S CA 0.132 58.240 58.200 -0.152 0.000 1.050 105 S CB 1.451 64.777 63.200 0.210 0.000 0.961 105 S HN 0.165 nan 8.310 nan 0.000 0.496 106 G N 3.065 111.777 108.800 -0.146 0.000 2.471 106 G HA2 -0.059 3.910 3.960 0.015 0.000 0.219 106 G HA3 -0.059 3.910 3.960 0.015 0.000 0.219 106 G C 1.049 175.770 174.900 -0.298 0.000 1.125 106 G CA 0.797 45.777 45.100 -0.199 0.000 0.775 106 G HN 0.610 nan 8.290 nan 0.000 0.548 107 V N -0.793 118.907 119.914 -0.357 0.000 2.374 107 V HA -0.000 4.129 4.120 0.015 0.000 0.241 107 V C 2.231 177.920 176.094 -0.676 0.000 1.034 107 V CA 1.069 63.006 62.300 -0.606 0.000 1.037 107 V CB -0.607 30.714 31.823 -0.837 0.000 0.682 107 V HN 0.568 nan 8.190 nan 0.000 0.463 108 W N 0.964 122.158 121.300 -0.177 0.000 2.699 108 W HA -0.065 4.604 4.660 0.014 0.000 0.249 108 W C 2.566 179.051 176.519 -0.056 0.000 1.280 108 W CA 0.833 58.087 57.345 -0.153 0.000 1.345 108 W CB -0.512 28.803 29.460 -0.241 0.000 1.128 108 W HN 0.335 nan 8.180 nan 0.000 0.642 109 S N -0.008 115.688 115.700 -0.008 0.000 2.555 109 S HA -0.055 4.424 4.470 0.015 0.000 0.230 109 S C 1.133 175.567 174.600 -0.276 0.000 0.978 109 S CA 0.669 58.855 58.200 -0.022 0.000 0.934 109 S CB -0.168 62.943 63.200 -0.148 0.000 0.766 109 S HN 0.102 nan 8.310 nan 0.000 0.533 110 K N 0.952 121.089 120.400 -0.439 0.000 2.618 110 K HA 0.375 4.704 4.320 0.015 0.000 0.207 110 K C 1.119 177.534 176.600 -0.309 0.000 1.058 110 K CA -0.174 55.640 56.287 -0.788 0.000 1.086 110 K CB 0.457 32.309 32.500 -1.080 0.000 0.827 110 K HN 0.296 nan 8.250 nan 0.000 0.481 111 K N 1.420 121.830 120.400 0.018 0.000 2.077 111 K HA -0.283 4.047 4.320 0.015 0.000 0.213 111 K C 0.750 177.478 176.600 0.214 0.000 1.051 111 K CA 1.978 58.406 56.287 0.235 0.000 0.929 111 K CB 0.194 32.960 32.500 0.443 0.000 0.715 111 K HN 0.096 nan 8.250 nan 0.000 0.451 112 E N -0.736 119.588 120.200 0.208 0.000 2.219 112 E HA -0.191 4.168 4.350 0.015 0.000 0.198 112 E C 1.032 177.738 176.600 0.177 0.000 0.998 112 E CA 1.343 57.860 56.400 0.195 0.000 0.818 112 E CB -0.126 29.653 29.700 0.132 0.000 0.741 112 E HN 0.509 nan 8.360 nan 0.000 0.477 113 W N -1.105 120.022 121.300 -0.288 0.000 3.220 113 W HA 0.310 4.980 4.660 0.017 0.000 0.328 113 W C 1.052 177.246 176.519 -0.542 0.000 1.205 113 W CA -0.400 56.609 57.345 -0.560 0.000 1.773 113 W CB -0.112 29.015 29.460 -0.554 0.000 1.086 113 W HN -0.101 nan 8.180 nan 0.000 0.622 114 V N -0.565 119.359 119.914 0.017 0.000 3.050 114 V HA 0.233 4.362 4.120 0.015 0.000 0.223 114 V C 0.619 176.850 176.094 0.227 0.000 1.162 114 V CA 0.552 62.865 62.300 0.023 0.000 1.247 114 V CB 0.036 31.705 31.823 -0.257 0.000 1.125 114 V HN -0.278 nan 8.190 nan 0.000 0.508 115 L N 2.496 123.885 121.223 0.277 0.000 2.529 115 L HA 0.315 4.664 4.340 0.015 0.000 0.246 115 L C -1.652 175.427 176.870 0.348 0.000 1.394 115 L CA -1.068 53.959 54.840 0.311 0.000 0.906 115 L CB 1.867 44.141 42.059 0.359 0.000 1.170 115 L HN 0.226 nan 8.230 nan 0.000 0.501 116 P HA -0.217 nan 4.420 nan 0.000 0.217 116 P C 0.669 178.155 177.300 0.309 0.000 1.148 116 P CA 1.532 64.854 63.100 0.369 0.000 0.834 116 P CB 0.475 32.437 31.700 0.437 0.000 0.783 117 E N -1.080 119.276 120.200 0.260 0.000 2.474 117 E HA 0.137 4.496 4.350 0.015 0.000 0.195 117 E C 1.078 177.772 176.600 0.156 0.000 1.039 117 E CA -0.533 55.983 56.400 0.194 0.000 0.881 117 E CB 0.083 29.881 29.700 0.163 0.000 0.970 117 E HN 0.300 nan 8.360 nan 0.000 0.486 118 I N 1.784 122.450 120.570 0.159 0.000 2.696 118 I HA -0.035 4.145 4.170 0.015 0.000 0.284 118 I C 0.212 176.365 176.117 0.060 0.000 1.129 118 I CA -0.051 61.306 61.300 0.096 0.000 1.410 118 I CB 0.672 38.712 38.000 0.066 0.000 1.399 118 I HN -0.096 nan 8.210 nan 0.000 0.579 119 D N 5.388 125.810 120.400 0.036 0.000 2.256 119 D HA -0.001 4.648 4.640 0.015 0.000 0.250 119 D C 0.440 176.741 176.300 0.001 0.000 1.093 119 D CA -0.316 53.702 54.000 0.030 0.000 0.882 119 D CB 1.320 42.139 40.800 0.033 0.000 1.185 119 D HN 0.508 nan 8.370 nan 0.000 0.437 120 D N 2.247 122.657 120.400 0.018 0.000 2.228 120 D HA -0.169 4.481 4.640 0.015 0.000 0.203 120 D C 0.951 177.359 176.300 0.180 0.000 0.988 120 D CA 0.943 54.984 54.000 0.069 0.000 0.864 120 D CB 0.206 41.086 40.800 0.133 0.000 0.928 120 D HN 0.511 nan 8.370 nan 0.000 0.469 121 D N 0.414 120.852 120.400 0.063 0.000 2.312 121 D HA -0.087 4.563 4.640 0.015 0.000 0.211 121 D C 0.953 177.254 176.300 0.002 0.000 0.964 121 D CA 0.692 54.694 54.000 0.004 0.000 0.877 121 D CB 0.055 40.839 40.800 -0.025 0.000 0.924 121 D HN 0.249 nan 8.370 nan 0.000 0.515 122 D N -0.069 120.337 120.400 0.010 0.000 2.367 122 D HA 0.106 4.755 4.640 0.015 0.000 0.207 122 D C 0.916 177.207 176.300 -0.014 0.000 1.034 122 D CA -0.149 53.852 54.000 0.002 0.000 0.861 122 D CB 0.911 41.715 40.800 0.007 0.000 0.943 122 D HN 0.232 nan 8.370 nan 0.000 0.515 123 I N 1.538 122.075 120.570 -0.055 0.000 2.618 123 I HA -0.043 4.136 4.170 0.015 0.000 0.284 123 I C -0.006 176.156 176.117 0.076 0.000 1.146 123 I CA 0.085 61.254 61.300 -0.218 0.000 1.425 123 I CB 0.952 38.556 38.000 -0.661 0.000 1.383 123 I HN -0.337 nan 8.210 nan 0.000 0.562 124 V N 6.258 126.221 119.914 0.081 0.000 2.313 124 V HA 0.347 4.476 4.120 0.015 0.000 0.278 124 V C -0.012 176.319 176.094 0.395 0.000 1.017 124 V CA -0.112 62.339 62.300 0.251 0.000 0.823 124 V CB 1.085 33.061 31.823 0.254 0.000 1.010 124 V HN 0.799 nan 8.190 nan 0.000 0.443 125 S N 3.624 119.576 115.700 0.420 0.000 2.564 125 S HA 0.791 5.270 4.470 0.015 0.000 0.274 125 S C 0.140 174.907 174.600 0.278 0.000 1.124 125 S CA 0.239 58.716 58.200 0.462 0.000 0.869 125 S CB 2.174 65.561 63.200 0.312 0.000 1.105 125 S HN 0.916 nan 8.310 nan 0.000 0.472 126 A N 2.781 125.725 122.820 0.206 0.000 2.594 126 A HA 0.576 4.905 4.320 0.015 0.000 0.287 126 A C 0.038 177.676 177.584 0.090 0.000 1.227 126 A CA -0.389 51.588 52.037 -0.100 0.000 0.952 126 A CB -0.560 18.093 19.000 -0.577 0.000 1.161 126 A HN 1.074 nan 8.150 nan 0.000 0.524 127 F N 0.590 120.602 119.950 0.103 0.000 3.071 127 F HA -0.165 4.370 4.527 0.014 0.000 0.295 127 F C 0.863 176.718 175.800 0.092 0.000 0.919 127 F CA 0.537 58.588 58.000 0.085 0.000 1.050 127 F CB -2.359 36.680 39.000 0.065 0.000 1.040 127 F HN 0.712 nan 8.300 nan 0.000 0.692 128 E N 0.744 121.140 120.200 0.326 0.000 2.416 128 E HA 0.496 4.855 4.350 0.015 0.000 0.254 128 E C 1.148 177.825 176.600 0.129 0.000 1.241 128 E CA 0.464 57.028 56.400 0.274 0.000 0.969 128 E CB 0.605 30.513 29.700 0.346 0.000 0.999 128 E HN 0.913 nan 8.360 nan 0.000 0.481 129 G N 0.964 109.818 108.800 0.091 0.000 2.698 129 G HA2 -0.252 3.718 3.960 0.015 0.000 0.225 129 G HA3 -0.252 3.718 3.960 0.015 0.000 0.225 129 G C -0.190 174.718 174.900 0.014 0.000 1.345 129 G CA -0.198 44.907 45.100 0.007 0.000 0.871 129 G HN 0.778 nan 8.290 nan 0.000 0.540 130 N N -1.341 117.336 118.700 -0.038 0.000 2.735 130 N HA -0.201 4.548 4.740 0.015 0.000 0.248 130 N C 0.789 176.309 175.510 0.017 0.000 1.083 130 N CA 1.800 54.828 53.050 -0.036 0.000 0.703 130 N CB -1.570 36.892 38.487 -0.041 0.000 1.005 130 N HN 1.887 nan 8.380 nan 0.000 0.550 131 S N -0.172 115.554 115.700 0.044 0.000 2.585 131 S HA 0.114 4.593 4.470 0.015 0.000 0.273 131 S C 0.546 175.207 174.600 0.101 0.000 1.339 131 S CA -0.852 57.406 58.200 0.097 0.000 1.028 131 S CB 1.813 65.097 63.200 0.139 0.000 0.906 131 S HN 0.342 nan 8.310 nan 0.000 0.528 132 N N 0.798 119.588 118.700 0.150 0.000 2.411 132 N HA -0.050 4.699 4.740 0.015 0.000 0.261 132 N C -1.110 174.556 175.510 0.260 0.000 1.248 132 N CA -0.205 52.963 53.050 0.196 0.000 0.885 132 N CB 0.138 38.747 38.487 0.203 0.000 1.062 132 N HN 0.630 nan 8.380 nan 0.000 0.471 133 L N 6.613 127.974 121.223 0.230 0.000 2.301 133 L HA 0.409 4.759 4.340 0.015 0.000 0.278 133 L C -1.235 175.953 176.870 0.530 0.000 1.022 133 L CA -0.704 54.288 54.840 0.255 0.000 0.854 133 L CB 0.158 42.195 42.059 -0.038 0.000 1.226 133 L HN 0.411 nan 8.230 nan 0.000 0.429 134 F N 5.238 125.433 119.950 0.409 0.000 2.404 134 F HA 0.406 4.941 4.527 0.013 0.000 0.345 134 F C -0.819 175.150 175.800 0.281 0.000 1.110 134 F CA -0.661 57.556 58.000 0.361 0.000 1.130 134 F CB 0.785 39.984 39.000 0.331 0.000 1.129 134 F HN 0.635 nan 8.300 nan 0.000 0.500 135 W N 7.853 128.549 121.300 -1.007 0.000 2.416 135 W HA 0.542 5.210 4.660 0.013 0.000 0.318 135 W C -0.639 174.908 176.519 -1.620 0.000 1.150 135 W CA -1.780 54.598 57.345 -1.612 0.000 1.392 135 W CB 0.488 28.997 29.460 -1.585 0.000 1.311 135 W HN 0.744 nan 8.180 nan 0.000 0.436 136 A N 5.791 127.825 122.820 -1.310 0.000 3.048 136 A HA 0.041 4.370 4.320 0.015 0.000 0.264 136 A C 1.601 178.674 177.584 -0.851 0.000 1.796 136 A CA 0.283 51.786 52.037 -0.891 0.000 1.445 136 A CB -0.786 18.110 19.000 -0.174 0.000 1.074 136 A HN 0.863 nan 8.150 nan 0.000 0.621 137 E N 1.397 120.723 120.200 -1.456 0.000 2.012 137 E HA -0.266 4.094 4.350 0.015 0.000 0.197 137 E C 2.024 178.280 176.600 -0.574 0.000 1.007 137 E CA 1.590 57.124 56.400 -1.443 0.000 0.816 137 E CB -0.137 28.349 29.700 -2.023 0.000 0.762 137 E HN 0.727 nan 8.360 nan 0.000 0.451 138 R N -0.745 119.534 120.500 -0.367 0.000 2.083 138 R HA -0.177 4.172 4.340 0.015 0.000 0.237 138 R C 2.416 178.737 176.300 0.034 0.000 1.137 138 R CA 1.780 57.809 56.100 -0.119 0.000 0.951 138 R CB -0.482 29.802 30.300 -0.027 0.000 0.851 138 R HN 0.289 nan 8.270 nan 0.000 0.434 139 F N 0.567 120.494 119.950 -0.039 0.000 2.113 139 F HA -0.003 4.533 4.527 0.015 0.000 0.297 139 F C 2.053 177.900 175.800 0.078 0.000 1.103 139 F CA 1.838 59.879 58.000 0.068 0.000 1.248 139 F CB -0.784 38.178 39.000 -0.063 0.000 0.999 139 F HN 0.119 nan 8.300 nan 0.000 0.475 140 G N 0.154 108.985 108.800 0.052 0.000 2.491 140 G HA2 -0.363 3.606 3.960 0.015 0.000 0.218 140 G HA3 -0.363 3.606 3.960 0.015 0.000 0.218 140 G C 1.752 176.607 174.900 -0.074 0.000 1.180 140 G CA 1.146 46.238 45.100 -0.014 0.000 0.774 140 G HN 0.403 nan 8.290 nan 0.000 0.562 141 K N -0.478 119.868 120.400 -0.091 0.000 2.007 141 K HA -0.072 4.258 4.320 0.015 0.000 0.206 141 K C 2.680 179.204 176.600 -0.127 0.000 1.047 141 K CA 1.185 57.421 56.287 -0.085 0.000 0.937 141 K CB -0.154 32.296 32.500 -0.082 0.000 0.718 141 K HN 0.141 nan 8.250 nan 0.000 0.438 142 Q N -0.468 119.239 119.800 -0.154 0.000 2.124 142 Q HA -0.125 4.224 4.340 0.015 0.000 0.202 142 Q C 1.812 177.503 176.000 -0.516 0.000 0.977 142 Q CA 1.495 57.113 55.803 -0.307 0.000 0.850 142 Q CB -0.023 28.519 28.738 -0.327 0.000 0.901 142 Q HN 0.364 nan 8.270 nan 0.000 0.429 143 F N -1.415 118.274 119.950 -0.434 0.000 2.720 143 F HA 0.208 4.743 4.527 0.015 0.000 0.301 143 F C 1.569 177.175 175.800 -0.323 0.000 1.103 143 F CA 0.201 57.905 58.000 -0.494 0.000 1.291 143 F CB 0.555 38.971 39.000 -0.972 0.000 1.086 143 F HN -0.102 nan 8.300 nan 0.000 0.592 144 L N -1.224 119.933 121.223 -0.111 0.000 3.217 144 L HA 0.453 4.802 4.340 0.015 0.000 0.288 144 L C 0.966 177.824 176.870 -0.019 0.000 1.202 144 L CA 0.007 54.838 54.840 -0.015 0.000 1.027 144 L CB 0.258 42.318 42.059 0.001 0.000 1.427 144 L HN 0.119 nan 8.230 nan 0.000 0.600 148 D N 1.168 121.728 120.400 0.266 0.000 2.945 148 D HA 0.291 4.940 4.640 0.015 0.000 0.369 148 D C -1.244 175.307 176.300 0.419 0.000 1.294 148 D CA -0.297 53.911 54.000 0.347 0.000 0.778 148 D CB 0.322 41.274 40.800 0.253 0.000 1.188 148 D HN 0.245 nan 8.370 nan 0.000 0.479 149 L N 0.942 122.336 121.223 0.285 0.000 2.289 149 L HA 0.702 5.051 4.340 0.015 0.000 0.285 149 L C -1.419 175.554 176.870 0.171 0.000 1.049 149 L CA -0.161 54.840 54.840 0.268 0.000 0.804 149 L CB 0.529 42.681 42.059 0.155 0.000 1.195 149 L HN -0.039 nan 8.230 nan 0.000 0.428 150 W N 3.632 125.049 121.300 0.195 0.000 2.975 150 W HA 0.741 5.409 4.660 0.013 0.000 0.342 150 W C -1.167 175.422 176.519 0.117 0.000 1.168 150 W CA -0.736 56.717 57.345 0.181 0.000 1.141 150 W CB 1.900 31.543 29.460 0.305 0.000 1.445 150 W HN 0.217 nan 8.180 nan 0.000 0.560 151 V N 2.219 122.348 119.914 0.360 0.000 2.531 151 V HA 0.325 4.455 4.120 0.015 0.000 0.301 151 V C -0.531 175.580 176.094 0.028 0.000 1.034 151 V CA -1.311 61.051 62.300 0.104 0.000 0.865 151 V CB 1.505 33.294 31.823 -0.057 0.000 0.995 151 V HN 0.328 nan 8.190 nan 0.000 0.424 152 K N 3.611 124.002 120.400 -0.016 0.000 2.250 152 K HA 0.284 4.614 4.320 0.015 0.000 0.280 152 K C 0.121 176.699 176.600 -0.036 0.000 1.098 152 K CA -0.026 56.276 56.287 0.026 0.000 0.916 152 K CB -0.081 32.462 32.500 0.072 0.000 1.209 152 K HN 0.626 nan 8.250 nan 0.000 0.461 153 H N 4.758 123.895 119.070 0.111 0.000 3.195 153 H HA 0.041 4.606 4.556 0.016 0.000 0.241 153 H C 0.472 175.858 175.328 0.097 0.000 1.823 153 H CA -0.108 55.980 56.048 0.067 0.000 1.466 153 H CB -0.265 29.516 29.762 0.032 0.000 1.819 153 H HN 0.659 nan 8.280 nan 0.000 0.575 154 C N 0.544 119.967 119.300 0.206 0.000 2.432 154 C HA -0.054 4.415 4.460 0.015 0.000 0.282 154 C C 2.656 177.807 174.990 0.270 0.000 1.388 154 C CA 1.023 60.203 59.018 0.270 0.000 1.777 154 C CB -1.010 26.951 27.740 0.368 0.000 1.882 154 C HN 0.840 nan 8.230 nan 0.000 0.520 155 G N -0.076 108.863 108.800 0.231 0.000 2.650 155 G HA2 0.110 4.079 3.960 0.015 0.000 0.214 155 G HA3 0.110 4.079 3.960 0.015 0.000 0.214 155 G C 0.672 175.707 174.900 0.224 0.000 1.136 155 G CA 0.044 45.279 45.100 0.225 0.000 0.789 155 G HN 0.577 nan 8.290 nan 0.000 0.536 156 I N 2.878 123.564 120.570 0.194 0.000 2.213 156 I HA 0.231 4.411 4.170 0.015 0.000 0.295 156 I C 0.225 176.464 176.117 0.204 0.000 1.172 156 I CA -0.223 61.202 61.300 0.207 0.000 1.443 156 I CB -0.153 37.895 38.000 0.079 0.000 1.491 156 I HN 0.150 nan 8.210 nan 0.000 0.652 157 S N 0.990 116.816 115.700 0.211 0.000 2.776 157 S HA 0.304 4.783 4.470 0.015 0.000 0.292 157 S C 0.813 175.522 174.600 0.183 0.000 1.187 157 S CA -0.754 57.568 58.200 0.204 0.000 0.834 157 S CB 1.098 64.416 63.200 0.197 0.000 1.199 157 S HN 0.652 nan 8.310 nan 0.000 0.514 158 H N -0.424 118.709 119.070 0.105 0.000 2.387 158 H HA -0.011 4.554 4.556 0.015 0.000 0.299 158 H C 1.615 176.976 175.328 0.054 0.000 1.099 158 H CA 2.002 58.087 56.048 0.062 0.000 1.315 158 H CB -0.740 29.041 29.762 0.031 0.000 1.380 158 H HN 0.703 nan 8.280 nan 0.000 0.513 159 T N -3.709 110.632 114.554 -0.355 0.000 3.086 159 T HA 0.308 4.667 4.350 0.015 0.000 0.250 159 T C 1.683 176.355 174.700 -0.047 0.000 1.074 159 T CA 0.146 62.132 62.100 -0.190 0.000 0.988 159 T CB -0.045 68.694 68.868 -0.216 0.000 0.988 159 T HN 0.825 nan 8.240 nan 0.000 0.530 160 G N 0.515 109.326 108.800 0.018 0.000 2.160 160 G HA2 -0.189 3.781 3.960 0.015 0.000 0.251 160 G HA3 -0.189 3.781 3.960 0.015 0.000 0.251 160 G C 0.031 175.022 174.900 0.153 0.000 1.008 160 G CA 0.313 45.485 45.100 0.120 0.000 0.724 160 G HN 1.145 nan 8.290 nan 0.000 0.514 161 S N -1.901 113.872 115.700 0.121 0.000 2.564 161 S HA 0.641 5.120 4.470 0.015 0.000 0.274 161 S C 0.514 175.239 174.600 0.207 0.000 1.124 161 S CA 0.244 58.549 58.200 0.175 0.000 0.869 161 S CB 1.067 64.347 63.200 0.134 0.000 1.105 161 S HN 1.106 nan 8.310 nan 0.000 0.472 162 F N 3.451 123.459 119.950 0.097 0.000 2.365 162 F HA 0.189 4.725 4.527 0.015 0.000 0.300 162 F C 1.798 177.626 175.800 0.047 0.000 1.090 162 F CA 1.341 59.392 58.000 0.085 0.000 1.408 162 F CB 0.003 39.073 39.000 0.117 0.000 1.060 162 F HN 0.533 nan 8.300 nan 0.000 0.534 163 K N 0.515 120.902 120.400 -0.022 0.000 2.280 163 K HA -0.148 4.181 4.320 0.015 0.000 0.202 163 K C 1.502 177.986 176.600 -0.192 0.000 1.047 163 K CA 1.104 57.300 56.287 -0.152 0.000 0.942 163 K CB -0.769 31.727 32.500 -0.008 0.000 0.739 163 K HN 0.340 nan 8.250 nan 0.000 0.457 164 D N 1.163 121.504 120.400 -0.098 0.000 2.182 164 D HA -0.133 4.516 4.640 0.015 0.000 0.201 164 D C 1.963 178.134 176.300 -0.215 0.000 0.986 164 D CA 0.753 54.733 54.000 -0.033 0.000 0.847 164 D CB -0.147 40.752 40.800 0.166 0.000 0.942 164 D HN 0.179 nan 8.370 nan 0.000 0.467 165 L N 0.286 121.338 121.223 -0.286 0.000 2.131 165 L HA 0.002 4.352 4.340 0.015 0.000 0.210 165 L C 1.715 178.334 176.870 -0.420 0.000 1.092 165 L CA 0.738 55.359 54.840 -0.365 0.000 0.759 165 L CB -0.766 41.019 42.059 -0.457 0.000 0.903 165 L HN -0.021 nan 8.230 nan 0.000 0.435 169 V N 2.688 122.588 119.914 -0.024 0.000 2.283 169 V HA 0.109 4.238 4.120 0.015 0.000 0.243 169 V C 2.478 178.621 176.094 0.082 0.000 1.039 169 V CA 2.076 64.426 62.300 0.083 0.000 1.016 169 V CB -0.713 31.024 31.823 -0.142 0.000 0.650 169 V HN 0.559 nan 8.190 nan 0.000 0.449 170 L N 0.064 121.284 121.223 -0.005 0.000 2.012 170 L HA -0.176 4.173 4.340 0.015 0.000 0.210 170 L C 2.343 179.265 176.870 0.086 0.000 1.073 170 L CA 1.850 56.709 54.840 0.032 0.000 0.748 170 L CB -0.196 41.869 42.059 0.011 0.000 0.891 170 L HN 0.180 nan 8.230 nan 0.000 0.431 171 V N -0.812 119.151 119.914 0.083 0.000 2.626 171 V HA -0.197 3.932 4.120 0.015 0.000 0.252 171 V C 2.545 178.727 176.094 0.146 0.000 1.067 171 V CA 1.662 64.042 62.300 0.134 0.000 1.081 171 V CB -0.054 31.877 31.823 0.178 0.000 0.686 171 V HN 0.430 nan 8.190 nan 0.000 0.468 172 S N -0.493 115.303 115.700 0.160 0.000 2.371 172 S HA -0.223 4.257 4.470 0.015 0.000 0.224 172 S C 2.012 176.678 174.600 0.111 0.000 1.029 172 S CA 1.506 59.783 58.200 0.128 0.000 0.978 172 S CB -0.244 63.035 63.200 0.132 0.000 0.833 172 S HN 0.573 nan 8.310 nan 0.000 0.466 173 Q N 1.415 121.293 119.800 0.130 0.000 2.084 173 Q HA -0.033 4.316 4.340 0.015 0.000 0.202 173 Q C 1.967 178.052 176.000 0.143 0.000 0.978 173 Q CA 1.554 57.428 55.803 0.118 0.000 0.844 173 Q CB -0.672 28.118 28.738 0.087 0.000 0.898 173 Q HN 0.331 nan 8.270 nan 0.000 0.426 174 V N 1.241 121.253 119.914 0.163 0.000 2.407 174 V HA -0.237 3.892 4.120 0.015 0.000 0.248 174 V C 2.137 178.315 176.094 0.140 0.000 1.055 174 V CA 1.898 64.321 62.300 0.205 0.000 1.049 174 V CB -0.830 31.122 31.823 0.215 0.000 0.662 174 V HN 0.486 nan 8.190 nan 0.000 0.455 175 N N 0.353 119.119 118.700 0.110 0.000 2.223 175 N HA -0.197 4.552 4.740 0.015 0.000 0.185 175 N C 1.982 177.533 175.510 0.068 0.000 1.016 175 N CA 1.564 54.660 53.050 0.077 0.000 0.863 175 N CB -0.260 38.269 38.487 0.070 0.000 0.983 175 N HN 0.455 nan 8.380 nan 0.000 0.429 176 R N 0.281 120.829 120.500 0.080 0.000 2.062 176 R HA -0.026 4.323 4.340 0.015 0.000 0.231 176 R C 2.011 178.364 176.300 0.087 0.000 1.136 176 R CA 1.172 57.317 56.100 0.075 0.000 0.948 176 R CB -0.432 29.918 30.300 0.084 0.000 0.845 176 R HN 0.259 nan 8.270 nan 0.000 0.430 177 L N 0.463 121.758 121.223 0.121 0.000 2.079 177 L HA -0.148 4.201 4.340 0.015 0.000 0.210 177 L C 2.973 179.905 176.870 0.105 0.000 1.081 177 L CA 1.439 56.363 54.840 0.140 0.000 0.752 177 L CB -0.540 41.655 42.059 0.227 0.000 0.896 177 L HN 0.314 nan 8.230 nan 0.000 0.433 178 R N 0.684 121.233 120.500 0.081 0.000 2.081 178 R HA -0.091 4.258 4.340 0.015 0.000 0.235 178 R C 1.047 177.365 176.300 0.029 0.000 1.131 178 R CA 0.997 57.119 56.100 0.036 0.000 0.960 178 R CB 0.156 30.467 30.300 0.019 0.000 0.856 178 R HN 0.285 nan 8.270 nan 0.000 0.436 182 R N 1.542 122.073 120.500 0.051 0.000 2.309 182 R HA 0.193 4.542 4.340 0.015 0.000 0.331 182 R C -2.503 173.830 176.300 0.055 0.000 1.116 182 R CA -1.764 54.379 56.100 0.072 0.000 0.970 182 R CB -0.601 29.766 30.300 0.111 0.000 1.024 182 R HN -0.087 nan 8.270 nan 0.000 0.472 183 P HA -0.142 nan 4.420 nan 0.000 0.255 183 P C -0.704 176.558 177.300 -0.064 0.000 1.141 183 P CA 0.678 63.774 63.100 -0.006 0.000 0.767 183 P CB 0.334 32.037 31.700 0.006 0.000 0.726 184 V N 4.793 124.632 119.914 -0.125 0.000 2.675 184 V HA -0.010 4.119 4.120 0.015 0.000 0.266 184 V C 0.941 176.925 176.094 -0.184 0.000 0.974 184 V CA -0.376 61.750 62.300 -0.290 0.000 0.890 184 V CB 1.668 33.283 31.823 -0.347 0.000 1.055 184 V HN 0.213 nan 8.190 nan 0.000 0.477 185 V N 2.116 121.938 119.914 -0.153 0.000 2.970 185 V HA 0.403 4.533 4.120 0.015 0.000 0.260 185 V C 1.288 177.329 176.094 -0.088 0.000 1.100 185 V CA 1.721 63.963 62.300 -0.096 0.000 1.122 185 V CB -0.482 31.299 31.823 -0.071 0.000 0.721 185 V HN 0.968 nan 8.190 nan 0.000 0.483 186 G N -1.277 107.455 108.800 -0.113 0.000 2.321 186 G HA2 0.468 4.437 3.960 0.015 0.000 0.296 186 G HA3 0.468 4.437 3.960 0.015 0.000 0.296 186 G C -1.918 172.955 174.900 -0.046 0.000 1.287 186 G CA -0.248 44.816 45.100 -0.061 0.000 0.846 186 G HN -0.102 nan 8.290 nan 0.000 0.508 187 V N -0.217 119.714 119.914 0.028 0.000 2.680 187 V HA 0.884 5.013 4.120 0.015 0.000 0.309 187 V C 0.731 176.900 176.094 0.126 0.000 1.052 187 V CA 0.158 62.513 62.300 0.091 0.000 0.908 187 V CB 1.703 33.591 31.823 0.108 0.000 1.001 187 V HN 1.430 nan 8.190 nan 0.000 0.431 188 G N 0.817 109.734 108.800 0.195 0.000 2.473 188 G HA2 0.649 4.618 3.960 0.015 0.000 0.321 188 G HA3 0.649 4.618 3.960 0.015 0.000 0.321 188 G C -1.370 173.680 174.900 0.250 0.000 1.200 188 G CA -0.566 44.703 45.100 0.281 0.000 0.963 188 G HN 0.944 nan 8.290 nan 0.000 0.483 189 C N 0.044 119.509 119.300 0.276 0.000 2.985 189 C HA 0.731 5.200 4.460 0.015 0.000 0.332 189 C C 0.507 175.660 174.990 0.272 0.000 1.164 189 C CA 0.262 59.411 59.018 0.218 0.000 1.347 189 C CB 1.051 28.872 27.740 0.135 0.000 1.764 189 C HN 1.279 nan 8.230 nan 0.000 0.489 190 A N 3.125 126.084 122.820 0.233 0.000 2.606 190 A HA 0.613 4.942 4.320 0.015 0.000 0.290 190 A C 0.361 178.083 177.584 0.229 0.000 1.174 190 A CA 0.479 52.664 52.037 0.246 0.000 0.958 190 A CB -0.329 18.791 19.000 0.201 0.000 1.194 190 A HN 1.461 nan 8.150 nan 0.000 0.526 191 S N -1.414 114.389 115.700 0.171 0.000 2.677 191 S HA 0.599 5.079 4.470 0.015 0.000 0.304 191 S C 0.463 175.121 174.600 0.097 0.000 1.108 191 S CA 0.231 58.514 58.200 0.138 0.000 0.944 191 S CB 1.410 64.683 63.200 0.121 0.000 1.127 191 S HN 0.549 nan 8.310 nan 0.000 0.511 192 T N -2.646 111.952 114.554 0.074 0.000 3.084 192 T HA 0.457 4.816 4.350 0.015 0.000 0.270 192 T C 0.862 175.585 174.700 0.038 0.000 1.008 192 T CA 0.095 62.224 62.100 0.048 0.000 0.900 192 T CB -0.211 68.678 68.868 0.035 0.000 1.084 192 T HN 0.856 nan 8.240 nan 0.000 0.538 193 G N 1.163 109.994 108.800 0.051 0.000 2.714 193 G HA2 0.339 4.309 3.960 0.015 0.000 0.197 193 G HA3 0.339 4.309 3.960 0.015 0.000 0.197 193 G C 0.307 175.239 174.900 0.052 0.000 1.449 193 G CA -0.225 44.905 45.100 0.050 0.000 1.065 193 G HN 0.125 nan 8.290 nan 0.000 0.575 194 D N -0.426 120.016 120.400 0.069 0.000 2.178 194 D HA -0.064 4.585 4.640 0.015 0.000 0.201 194 D C 2.646 178.990 176.300 0.073 0.000 0.980 194 D CA 1.454 55.498 54.000 0.073 0.000 0.842 194 D CB -0.450 40.416 40.800 0.110 0.000 0.948 194 D HN 0.257 nan 8.370 nan 0.000 0.472 195 T N -0.127 114.475 114.554 0.080 0.000 2.684 195 T HA -0.179 4.180 4.350 0.015 0.000 0.267 195 T C 2.037 176.781 174.700 0.073 0.000 1.036 195 T CA 1.682 63.825 62.100 0.073 0.000 1.148 195 T CB -0.351 68.564 68.868 0.079 0.000 0.863 195 T HN 0.071 nan 8.240 nan 0.000 0.436 196 S N 0.593 116.336 115.700 0.072 0.000 2.382 196 S HA -0.050 4.429 4.470 0.015 0.000 0.228 196 S C 2.356 176.994 174.600 0.064 0.000 1.027 196 S CA 1.289 59.531 58.200 0.069 0.000 0.991 196 S CB -0.504 62.733 63.200 0.061 0.000 0.823 196 S HN 0.516 nan 8.310 nan 0.000 0.469 197 A N 1.288 124.140 122.820 0.053 0.000 1.877 197 A HA 0.190 4.519 4.320 0.015 0.000 0.216 197 A C 2.458 180.084 177.584 0.069 0.000 1.186 197 A CA 1.872 53.935 52.037 0.043 0.000 0.620 197 A CB -1.375 17.637 19.000 0.022 0.000 0.822 197 A HN 0.730 nan 8.150 nan 0.000 0.443 198 A N -0.619 122.253 122.820 0.086 0.000 1.898 198 A HA 0.025 4.354 4.320 0.015 0.000 0.216 198 A C 2.135 179.869 177.584 0.250 0.000 1.181 198 A CA 1.661 53.792 52.037 0.158 0.000 0.620 198 A CB -0.640 18.419 19.000 0.099 0.000 0.819 198 A HN 0.676 nan 8.150 nan 0.000 0.442 199 L N 0.114 121.430 121.223 0.156 0.000 1.989 199 L HA -0.135 4.214 4.340 0.015 0.000 0.211 199 L C 2.483 179.459 176.870 0.176 0.000 1.071 199 L CA 2.761 57.696 54.840 0.159 0.000 0.749 199 L CB -0.776 41.349 42.059 0.111 0.000 0.890 199 L HN 0.276 nan 8.230 nan 0.000 0.431 200 S N -0.274 115.501 115.700 0.126 0.000 2.399 200 S HA -0.105 4.374 4.470 0.015 0.000 0.231 200 S C 2.056 176.713 174.600 0.095 0.000 1.022 200 S CA 0.957 59.214 58.200 0.096 0.000 0.983 200 S CB -0.572 62.664 63.200 0.061 0.000 0.803 200 S HN 0.685 nan 8.310 nan 0.000 0.480 201 A N 0.577 123.463 122.820 0.110 0.000 1.877 201 A HA -0.080 4.249 4.320 0.015 0.000 0.216 201 A C 1.884 179.469 177.584 0.001 0.000 1.186 201 A CA 1.366 53.434 52.037 0.052 0.000 0.620 201 A CB -0.950 18.082 19.000 0.053 0.000 0.822 201 A HN 0.527 nan 8.150 nan 0.000 0.443 202 Y N -0.624 119.750 120.300 0.123 0.000 2.200 202 Y HA -0.226 4.333 4.550 0.015 0.000 0.290 202 Y C 2.899 178.849 175.900 0.083 0.000 1.137 202 Y CA 1.118 59.290 58.100 0.120 0.000 1.163 202 Y CB -0.854 37.686 38.460 0.133 0.000 0.988 202 Y HN 0.384 nan 8.280 nan 0.000 0.518 203 C N -0.527 118.895 119.300 0.203 0.000 2.413 203 C HA -0.230 4.239 4.460 0.015 0.000 0.276 203 C C 3.037 178.069 174.990 0.070 0.000 1.236 203 C CA 1.173 60.266 59.018 0.125 0.000 1.735 203 C CB -1.483 26.319 27.740 0.103 0.000 2.031 203 C HN 0.641 nan 8.230 nan 0.000 0.474 204 A N -0.279 122.570 122.820 0.049 0.000 1.908 204 A HA -0.221 4.108 4.320 0.015 0.000 0.218 204 A C 2.317 179.898 177.584 -0.004 0.000 1.181 204 A CA 2.295 54.341 52.037 0.015 0.000 0.627 204 A CB -1.017 17.986 19.000 0.006 0.000 0.818 204 A HN 0.559 nan 8.150 nan 0.000 0.445 205 S N -0.567 115.125 115.700 -0.014 0.000 2.399 205 S HA -0.002 4.478 4.470 0.015 0.000 0.231 205 S C 1.775 176.367 174.600 -0.012 0.000 1.022 205 S CA 1.534 59.711 58.200 -0.040 0.000 0.983 205 S CB -0.336 62.813 63.200 -0.084 0.000 0.803 205 S HN 0.876 nan 8.310 nan 0.000 0.480 206 A N -0.599 122.236 122.820 0.026 0.000 2.308 206 A HA 0.555 4.885 4.320 0.015 0.000 0.217 206 A C 1.485 179.072 177.584 0.005 0.000 1.216 206 A CA 0.667 52.718 52.037 0.023 0.000 0.864 206 A CB -0.769 18.268 19.000 0.060 0.000 0.902 206 A HN 1.341 nan 8.150 nan 0.000 0.499 207 G N -0.250 108.550 108.800 0.001 0.000 2.198 207 G HA2 -0.225 3.744 3.960 0.015 0.000 0.257 207 G HA3 -0.225 3.744 3.960 0.015 0.000 0.257 207 G C -0.029 174.869 174.900 -0.003 0.000 1.042 207 G CA 0.427 45.522 45.100 -0.008 0.000 0.791 207 G HN 0.487 nan 8.290 nan 0.000 0.502 208 I N 0.957 121.535 120.570 0.014 0.000 2.336 208 I HA 0.270 4.450 4.170 0.015 0.000 0.292 208 I C -1.862 174.261 176.117 0.011 0.000 0.991 208 I CA -2.487 58.820 61.300 0.013 0.000 1.227 208 I CB 1.611 39.632 38.000 0.035 0.000 1.366 208 I HN -0.138 nan 8.210 nan 0.000 0.466 209 P HA -0.028 nan 4.420 nan 0.000 0.264 209 P C -0.720 176.588 177.300 0.012 0.000 1.183 209 P CA 0.165 63.258 63.100 -0.013 0.000 0.763 209 P CB 0.591 32.264 31.700 -0.046 0.000 0.807 210 S N 3.156 118.873 115.700 0.028 0.000 2.561 210 S HA 0.659 5.139 4.470 0.015 0.000 0.303 210 S C -0.899 173.721 174.600 0.033 0.000 1.110 210 S CA -0.713 57.512 58.200 0.041 0.000 1.034 210 S CB 0.082 63.314 63.200 0.053 0.000 1.010 210 S HN 0.198 nan 8.310 nan 0.000 0.482 211 I N 4.209 124.773 120.570 -0.011 0.000 2.465 211 I HA 0.498 4.677 4.170 0.015 0.000 0.291 211 I C -0.920 175.030 176.117 -0.277 0.000 1.014 211 I CA -1.041 60.170 61.300 -0.148 0.000 1.093 211 I CB 2.200 40.042 38.000 -0.264 0.000 1.267 211 I HN 0.299 nan 8.210 nan 0.000 0.431 212 V N 6.240 125.960 119.914 -0.324 0.000 2.384 212 V HA 0.395 4.524 4.120 0.015 0.000 0.287 212 V C -0.691 175.209 176.094 -0.324 0.000 1.020 212 V CA -0.493 61.678 62.300 -0.214 0.000 0.850 212 V CB 1.236 33.007 31.823 -0.086 0.000 0.987 212 V HN 0.372 nan 8.190 nan 0.000 0.436 213 F N 6.056 126.029 119.950 0.039 0.000 2.361 213 F HA 0.728 5.265 4.527 0.016 0.000 0.364 213 F C 0.001 175.822 175.800 0.035 0.000 1.120 213 F CA -0.423 57.593 58.000 0.026 0.000 1.102 213 F CB 1.014 40.028 39.000 0.023 0.000 1.183 213 F HN 0.192 nan 8.300 nan 0.000 0.476 214 L N 4.443 125.768 121.223 0.171 0.000 2.434 214 L HA 0.539 4.888 4.340 0.015 0.000 0.260 214 L C -2.712 174.224 176.870 0.109 0.000 0.983 214 L CA -2.343 52.580 54.840 0.139 0.000 0.820 214 L CB 2.996 45.109 42.059 0.090 0.000 1.361 214 L HN 0.255 nan 8.230 nan 0.000 0.410 215 P HA 0.113 nan 4.420 nan 0.000 0.276 215 P C 0.118 177.455 177.300 0.062 0.000 1.230 215 P CA -0.094 63.063 63.100 0.095 0.000 0.776 215 P CB 1.254 33.029 31.700 0.124 0.000 0.888 216 A N 4.540 127.385 122.820 0.042 0.000 1.927 216 A HA -0.260 4.069 4.320 0.015 0.000 0.220 216 A C 1.738 179.336 177.584 0.023 0.000 1.185 216 A CA 2.236 54.287 52.037 0.023 0.000 0.639 216 A CB -1.426 17.584 19.000 0.017 0.000 0.820 216 A HN 0.720 nan 8.150 nan 0.000 0.451 217 N N -1.273 117.445 118.700 0.031 0.000 2.609 217 N HA -0.085 4.664 4.740 0.015 0.000 0.190 217 N C 0.613 176.140 175.510 0.027 0.000 1.157 217 N CA 0.895 53.961 53.050 0.026 0.000 0.918 217 N CB -0.053 38.451 38.487 0.029 0.000 0.978 217 N HN 0.300 nan 8.380 nan 0.000 0.448 218 K N 0.175 120.597 120.400 0.036 0.000 2.374 218 K HA 0.265 4.595 4.320 0.015 0.000 0.202 218 K C 0.083 176.698 176.600 0.025 0.000 1.040 218 K CA -0.438 55.869 56.287 0.034 0.000 1.085 218 K CB 0.871 33.406 32.500 0.059 0.000 0.873 218 K HN 0.150 nan 8.250 nan 0.000 0.539 219 I N 1.621 122.201 120.570 0.016 0.000 2.471 219 I HA 0.080 4.259 4.170 0.015 0.000 0.286 219 I C 0.775 176.890 176.117 -0.003 0.000 1.079 219 I CA 0.314 61.616 61.300 0.003 0.000 1.398 219 I CB 0.735 38.730 38.000 -0.008 0.000 1.403 219 I HN -0.054 nan 8.210 nan 0.000 0.530 223 Q N -0.037 119.746 119.800 -0.028 0.000 2.297 223 Q HA 0.189 4.539 4.340 0.015 0.000 0.204 223 Q C 0.975 176.963 176.000 -0.020 0.000 0.962 223 Q CA 1.213 57.000 55.803 -0.027 0.000 0.879 223 Q CB 0.012 28.741 28.738 -0.014 0.000 0.947 223 Q HN 0.688 nan 8.270 nan 0.000 0.462 224 L N -0.296 120.915 121.223 -0.019 0.000 2.728 224 L HA 0.080 4.429 4.340 0.015 0.000 0.238 224 L C 1.750 178.608 176.870 -0.020 0.000 1.143 224 L CA -0.202 54.627 54.840 -0.017 0.000 0.937 224 L CB 0.422 42.469 42.059 -0.021 0.000 1.225 224 L HN 0.031 nan 8.230 nan 0.000 0.507 225 V N 0.274 120.174 119.914 -0.024 0.000 2.324 225 V HA -0.358 3.771 4.120 0.015 0.000 0.250 225 V C 2.259 178.341 176.094 -0.019 0.000 1.060 225 V CA 2.205 64.491 62.300 -0.024 0.000 1.042 225 V CB 0.017 31.822 31.823 -0.029 0.000 0.650 225 V HN 0.619 nan 8.190 nan 0.000 0.450 226 Q N -0.473 119.317 119.800 -0.016 0.000 2.049 226 Q HA -0.090 4.259 4.340 0.015 0.000 0.198 226 Q C 0.155 176.155 176.000 0.001 0.000 0.971 226 Q CA 1.937 57.735 55.803 -0.008 0.000 0.833 226 Q CB -1.180 27.554 28.738 -0.007 0.000 0.896 226 Q HN 0.556 nan 8.270 nan 0.000 0.434 227 P HA -0.151 nan 4.420 nan 0.000 0.216 227 P C 1.076 178.376 177.300 -0.000 0.000 1.150 227 P CA 1.162 64.266 63.100 0.008 0.000 0.837 227 P CB -0.011 31.692 31.700 0.005 0.000 0.786 228 I N -0.576 119.988 120.570 -0.011 0.000 2.163 228 I HA -0.241 3.938 4.170 0.015 0.000 0.240 228 I C 2.306 178.419 176.117 -0.007 0.000 1.081 228 I CA 1.554 62.844 61.300 -0.015 0.000 1.353 228 I CB -0.777 37.209 38.000 -0.023 0.000 1.054 228 I HN -0.095 nan 8.210 nan 0.000 0.407 229 A N 0.408 123.223 122.820 -0.008 0.000 1.972 229 A HA -0.204 4.125 4.320 0.015 0.000 0.219 229 A C 1.803 179.386 177.584 -0.002 0.000 1.169 229 A CA 1.789 53.822 52.037 -0.006 0.000 0.635 229 A CB -0.987 18.008 19.000 -0.009 0.000 0.810 229 A HN 0.544 nan 8.150 nan 0.000 0.446 230 N N -0.854 117.848 118.700 0.003 0.000 2.434 230 N HA 0.269 5.019 4.740 0.015 0.000 0.196 230 N C 0.889 176.407 175.510 0.013 0.000 1.183 230 N CA 0.337 53.392 53.050 0.008 0.000 0.849 230 N CB 0.078 38.575 38.487 0.017 0.000 0.992 230 N HN 0.596 nan 8.380 nan 0.000 0.460 231 G N 0.448 109.256 108.800 0.014 0.000 2.148 231 G HA2 -0.325 3.644 3.960 0.015 0.000 0.254 231 G HA3 -0.325 3.644 3.960 0.015 0.000 0.254 231 G C 0.287 175.215 174.900 0.046 0.000 0.981 231 G CA 0.163 45.279 45.100 0.026 0.000 0.670 231 G HN 0.516 nan 8.290 nan 0.000 0.528 232 A N -0.466 122.377 122.820 0.038 0.000 2.466 232 A HA 0.556 4.885 4.320 0.015 0.000 0.238 232 A C 0.056 177.692 177.584 0.086 0.000 1.074 232 A CA 0.115 52.183 52.037 0.051 0.000 0.774 232 A CB 0.290 19.302 19.000 0.021 0.000 1.015 232 A HN 1.266 nan 8.150 nan 0.000 0.498 233 F N 3.019 122.920 119.950 -0.082 0.000 2.368 233 F HA 0.441 4.977 4.527 0.015 0.000 0.362 233 F C -0.170 175.546 175.800 -0.140 0.000 1.137 233 F CA -0.591 57.349 58.000 -0.100 0.000 1.161 233 F CB 0.597 39.530 39.000 -0.111 0.000 1.265 233 F HN 0.203 nan 8.300 nan 0.000 0.530 234 V N 7.894 127.573 119.914 -0.392 0.000 2.348 234 V HA 0.220 4.349 4.120 0.015 0.000 0.270 234 V C 0.157 175.980 176.094 -0.452 0.000 1.037 234 V CA -0.669 61.426 62.300 -0.341 0.000 0.872 234 V CB 0.943 32.653 31.823 -0.189 0.000 1.002 234 V HN 0.501 nan 8.190 nan 0.000 0.464 235 L N 4.093 125.079 121.223 -0.395 0.000 2.265 235 L HA 0.396 4.746 4.340 0.015 0.000 0.288 235 L C 0.635 177.433 176.870 -0.120 0.000 1.058 235 L CA 0.147 54.816 54.840 -0.286 0.000 0.809 235 L CB 1.544 43.490 42.059 -0.188 0.000 1.179 235 L HN 0.611 nan 8.230 nan 0.000 0.429 236 S N 5.366 121.006 115.700 -0.101 0.000 2.464 236 S HA 0.494 4.973 4.470 0.015 0.000 0.313 236 S C -0.175 174.421 174.600 -0.007 0.000 1.078 236 S CA -0.625 57.551 58.200 -0.040 0.000 1.096 236 S CB -0.278 62.893 63.200 -0.047 0.000 1.032 236 S HN 0.381 nan 8.310 nan 0.000 0.498 237 I N 3.475 124.062 120.570 0.028 0.000 2.365 237 I HA 0.231 4.410 4.170 0.015 0.000 0.291 237 I C 0.214 176.353 176.117 0.037 0.000 1.004 237 I CA -0.709 60.617 61.300 0.043 0.000 1.311 237 I CB 1.152 39.197 38.000 0.075 0.000 1.401 237 I HN 0.452 nan 8.210 nan 0.000 0.491 238 D N 5.262 125.680 120.400 0.029 0.000 2.508 238 D HA 0.202 4.851 4.640 0.015 0.000 0.224 238 D C -0.191 176.126 176.300 0.028 0.000 1.171 238 D CA 0.439 54.455 54.000 0.026 0.000 1.006 238 D CB 0.253 41.065 40.800 0.020 0.000 1.073 238 D HN 0.676 nan 8.370 nan 0.000 0.513 239 T N 1.336 115.911 114.554 0.035 0.000 2.661 239 T HA 0.320 4.679 4.350 0.015 0.000 0.303 239 T C -1.605 173.126 174.700 0.052 0.000 1.658 239 T CA -0.604 61.517 62.100 0.035 0.000 0.974 239 T CB 0.443 69.325 68.868 0.025 0.000 1.857 239 T HN 0.291 nan 8.240 nan 0.000 0.475 240 D N -0.001 120.434 120.400 0.058 0.000 2.564 240 D HA 0.387 5.036 4.640 0.015 0.000 0.273 240 D C 1.080 177.461 176.300 0.135 0.000 1.192 240 D CA -0.728 53.331 54.000 0.099 0.000 1.080 240 D CB -0.241 40.616 40.800 0.096 0.000 1.160 240 D HN 0.332 nan 8.370 nan 0.000 0.607 241 F N 0.482 120.444 119.950 0.020 0.000 2.095 241 F HA -0.162 4.374 4.527 0.015 0.000 0.298 241 F C 1.607 177.415 175.800 0.013 0.000 1.104 241 F CA 1.786 59.799 58.000 0.021 0.000 1.232 241 F CB -0.234 38.779 39.000 0.022 0.000 0.987 241 F HN 0.199 nan 8.300 nan 0.000 0.475 242 D N -0.214 120.192 120.400 0.009 0.000 2.097 242 D HA -0.129 4.520 4.640 0.015 0.000 0.195 242 D C 2.479 178.709 176.300 -0.116 0.000 0.989 242 D CA 1.557 55.502 54.000 -0.091 0.000 0.827 242 D CB -1.096 39.710 40.800 0.009 0.000 0.966 242 D HN 0.436 nan 8.370 nan 0.000 0.456 243 G N 0.438 109.206 108.800 -0.053 0.000 2.448 243 G HA2 -0.198 3.771 3.960 0.015 0.000 0.219 243 G HA3 -0.198 3.771 3.960 0.015 0.000 0.219 243 G C 1.114 175.964 174.900 -0.082 0.000 1.127 243 G CA 0.529 45.600 45.100 -0.049 0.000 0.766 243 G HN 0.342 nan 8.290 nan 0.000 0.552 247 L N 2.369 123.504 121.223 -0.146 0.000 2.083 247 L HA -0.006 4.343 4.340 0.015 0.000 0.209 247 L C 2.115 178.834 176.870 -0.251 0.000 1.083 247 L CA 1.729 56.482 54.840 -0.146 0.000 0.752 247 L CB -0.713 41.286 42.059 -0.101 0.000 0.899 247 L HN 0.364 nan 8.230 nan 0.000 0.433 248 I N -0.778 119.566 120.570 -0.376 0.000 2.179 248 I HA -0.335 3.845 4.170 0.015 0.000 0.242 248 I C 2.715 178.646 176.117 -0.311 0.000 1.088 248 I CA 1.081 62.045 61.300 -0.560 0.000 1.357 248 I CB -0.394 37.267 38.000 -0.566 0.000 1.051 248 I HN 0.262 nan 8.210 nan 0.000 0.409 249 R N 1.208 121.581 120.500 -0.211 0.000 2.103 249 R HA -0.228 4.121 4.340 0.015 0.000 0.242 249 R C 2.117 178.355 176.300 -0.102 0.000 1.142 249 R CA 1.908 57.929 56.100 -0.131 0.000 0.960 249 R CB -0.119 30.116 30.300 -0.107 0.000 0.858 249 R HN 0.422 nan 8.270 nan 0.000 0.439 250 E N -0.005 120.131 120.200 -0.106 0.000 2.047 250 E HA -0.163 4.197 4.350 0.015 0.000 0.191 250 E C 2.062 178.627 176.600 -0.060 0.000 0.987 250 E CA 1.081 57.439 56.400 -0.070 0.000 0.799 250 E CB 0.003 29.667 29.700 -0.060 0.000 0.752 250 E HN 0.294 nan 8.360 nan 0.000 0.449 251 I N 1.493 122.010 120.570 -0.089 0.000 2.163 251 I HA -0.230 3.949 4.170 0.015 0.000 0.243 251 I C 2.780 178.884 176.117 -0.022 0.000 1.085 251 I CA 1.860 63.132 61.300 -0.047 0.000 1.347 251 I CB -1.702 36.258 38.000 -0.067 0.000 1.044 251 I HN 0.247 nan 8.210 nan 0.000 0.408 252 T N -0.854 113.670 114.554 -0.050 0.000 3.007 252 T HA 0.060 4.419 4.350 0.015 0.000 0.270 252 T C 1.861 176.569 174.700 0.014 0.000 1.107 252 T CA 0.864 62.965 62.100 0.002 0.000 1.118 252 T CB -0.307 68.564 68.868 0.004 0.000 0.889 252 T HN 0.288 nan 8.240 nan 0.000 0.506 253 A N 1.203 124.018 122.820 -0.007 0.000 2.016 253 A HA 0.126 4.455 4.320 0.015 0.000 0.217 253 A C 2.153 179.742 177.584 0.009 0.000 1.162 253 A CA 1.260 53.297 52.037 0.001 0.000 0.662 253 A CB -0.393 18.600 19.000 -0.012 0.000 0.812 253 A HN 0.640 nan 8.150 nan 0.000 0.450 254 E N -1.386 118.819 120.200 0.008 0.000 2.447 254 E HA 0.286 4.645 4.350 0.015 0.000 0.204 254 E C -0.312 176.297 176.600 0.015 0.000 0.977 254 E CA -0.167 56.240 56.400 0.011 0.000 0.950 254 E CB 0.235 29.940 29.700 0.008 0.000 0.975 254 E HN 0.494 nan 8.360 nan 0.000 0.496 255 L N 1.570 122.805 121.223 0.020 0.000 2.362 255 L HA 0.454 4.803 4.340 0.015 0.000 0.271 255 L C -2.417 174.463 176.870 0.015 0.000 1.002 255 L CA -2.516 52.334 54.840 0.017 0.000 0.818 255 L CB 1.992 44.067 42.059 0.027 0.000 1.298 255 L HN -0.135 nan 8.230 nan 0.000 0.420 256 P HA 0.270 nan 4.420 nan 0.000 0.252 256 P C -0.912 176.298 177.300 -0.150 0.000 1.727 256 P CA 0.417 63.479 63.100 -0.062 0.000 1.134 256 P CB -0.207 31.441 31.700 -0.087 0.000 1.876 257 I N 3.532 124.068 120.570 -0.055 0.000 2.468 257 I HA 0.265 4.444 4.170 0.015 0.000 0.284 257 I C -0.396 175.803 176.117 0.138 0.000 1.038 257 I CA -1.123 60.164 61.300 -0.023 0.000 1.083 257 I CB 1.368 39.426 38.000 0.096 0.000 1.223 257 I HN 0.078 nan 8.210 nan 0.000 0.443 258 Y N 5.804 126.150 120.300 0.077 0.000 2.309 258 Y HA 0.411 4.970 4.550 0.015 0.000 0.327 258 Y C 0.313 176.263 175.900 0.084 0.000 1.172 258 Y CA -1.052 57.090 58.100 0.069 0.000 1.280 258 Y CB 0.662 39.161 38.460 0.066 0.000 1.234 258 Y HN 0.319 nan 8.280 nan 0.000 0.512 259 L N 2.802 124.167 121.223 0.238 0.000 2.312 259 L HA 0.365 4.714 4.340 0.015 0.000 0.281 259 L C 1.362 178.315 176.870 0.139 0.000 1.070 259 L CA -0.541 54.400 54.840 0.168 0.000 0.805 259 L CB 1.274 43.398 42.059 0.109 0.000 1.174 259 L HN 0.876 nan 8.230 nan 0.000 0.434 260 A N 3.385 126.287 122.820 0.137 0.000 1.870 260 A HA -0.233 4.096 4.320 0.015 0.000 0.219 260 A C 1.503 179.135 177.584 0.079 0.000 1.224 260 A CA 1.944 54.047 52.037 0.109 0.000 0.650 260 A CB -0.501 18.564 19.000 0.108 0.000 0.836 260 A HN 0.875 nan 8.150 nan 0.000 0.454 261 N N -0.220 118.525 118.700 0.075 0.000 2.413 261 N HA 0.022 4.771 4.740 0.015 0.000 0.207 261 N C 1.234 176.761 175.510 0.027 0.000 1.206 261 N CA 0.832 53.913 53.050 0.052 0.000 0.832 261 N CB 0.286 38.810 38.487 0.061 0.000 1.037 261 N HN 0.567 nan 8.380 nan 0.000 0.467 262 S N 0.032 115.748 115.700 0.026 0.000 2.412 262 S HA 0.108 4.587 4.470 0.015 0.000 0.223 262 S C 1.001 175.577 174.600 -0.040 0.000 1.048 262 S CA 0.125 58.317 58.200 -0.012 0.000 0.954 262 S CB 0.231 63.429 63.200 -0.003 0.000 0.840 262 S HN 0.108 nan 8.310 nan 0.000 0.503 263 L N 3.437 124.654 121.223 -0.011 0.000 2.968 263 L HA 0.389 4.738 4.340 0.015 0.000 0.235 263 L C 1.579 178.463 176.870 0.024 0.000 1.323 263 L CA 0.003 54.843 54.840 -0.000 0.000 1.159 263 L CB -0.710 41.366 42.059 0.029 0.000 1.523 263 L HN 0.317 nan 8.230 nan 0.000 0.468 264 N N 0.098 118.803 118.700 0.009 0.000 2.104 264 N HA -0.239 4.510 4.740 0.015 0.000 0.190 264 N C 2.035 177.565 175.510 0.034 0.000 1.024 264 N CA 1.718 54.778 53.050 0.017 0.000 0.853 264 N CB 0.304 38.794 38.487 0.004 0.000 1.008 264 N HN 0.442 nan 8.380 nan 0.000 0.424 265 S N 0.211 115.945 115.700 0.056 0.000 2.387 265 S HA -0.113 4.367 4.470 0.015 0.000 0.230 265 S C 1.952 176.618 174.600 0.109 0.000 1.035 265 S CA 0.667 58.938 58.200 0.118 0.000 1.014 265 S CB -0.279 63.040 63.200 0.198 0.000 0.836 265 S HN 0.268 nan 8.310 nan 0.000 0.466 266 L N 1.932 123.208 121.223 0.089 0.000 2.141 266 L HA 0.109 4.458 4.340 0.015 0.000 0.209 266 L C 2.505 179.339 176.870 -0.060 0.000 1.094 266 L CA 1.557 56.386 54.840 -0.020 0.000 0.763 266 L CB -0.703 41.349 42.059 -0.013 0.000 0.908 266 L HN 0.279 nan 8.230 nan 0.000 0.437 267 R N -0.958 119.516 120.500 -0.043 0.000 2.120 267 R HA -0.118 4.231 4.340 0.015 0.000 0.234 267 R C 2.121 178.349 176.300 -0.120 0.000 1.123 267 R CA 1.226 57.269 56.100 -0.095 0.000 0.975 267 R CB -0.482 29.774 30.300 -0.073 0.000 0.866 267 R HN 0.370 nan 8.270 nan 0.000 0.446 268 L N 0.783 121.978 121.223 -0.047 0.000 2.265 268 L HA -0.145 4.204 4.340 0.015 0.000 0.215 268 L C 2.148 178.958 176.870 -0.099 0.000 1.117 268 L CA 0.885 55.705 54.840 -0.033 0.000 0.782 268 L CB -0.363 41.750 42.059 0.090 0.000 0.914 268 L HN 0.094 nan 8.230 nan 0.000 0.441 269 E N 0.414 120.553 120.200 -0.102 0.000 2.106 269 E HA -0.115 4.244 4.350 0.015 0.000 0.192 269 E C 2.205 178.660 176.600 -0.243 0.000 0.984 269 E CA 1.274 57.600 56.400 -0.123 0.000 0.806 269 E CB -0.292 29.354 29.700 -0.089 0.000 0.750 269 E HN 0.491 nan 8.360 nan 0.000 0.458 270 G N 0.861 109.483 108.800 -0.296 0.000 2.395 270 G HA2 -0.253 3.717 3.960 0.015 0.000 0.214 270 G HA3 -0.253 3.717 3.960 0.015 0.000 0.214 270 G C 1.538 176.193 174.900 -0.409 0.000 1.177 270 G CA 0.307 45.163 45.100 -0.408 0.000 0.794 270 G HN 0.229 nan 8.290 nan 0.000 0.532 271 Q N 0.460 120.022 119.800 -0.396 0.000 2.181 271 Q HA -0.135 4.214 4.340 0.015 0.000 0.205 271 Q C 2.445 178.207 176.000 -0.396 0.000 0.980 271 Q CA 1.557 57.093 55.803 -0.445 0.000 0.862 271 Q CB -0.145 28.378 28.738 -0.359 0.000 0.905 271 Q HN 0.706 nan 8.270 nan 0.000 0.429 272 K N 0.219 120.401 120.400 -0.363 0.000 2.362 272 K HA -0.084 4.245 4.320 0.015 0.000 0.200 272 K C 1.765 178.090 176.600 -0.459 0.000 1.046 272 K CA 1.629 57.661 56.287 -0.425 0.000 0.952 272 K CB -0.261 32.056 32.500 -0.306 0.000 0.753 272 K HN 0.143 nan 8.250 nan 0.000 0.466 273 T N -1.933 112.375 114.554 -0.410 0.000 3.007 273 T HA 0.066 4.425 4.350 0.015 0.000 0.270 273 T C 2.103 176.576 174.700 -0.379 0.000 1.107 273 T CA 0.672 62.534 62.100 -0.396 0.000 1.118 273 T CB -0.118 68.499 68.868 -0.418 0.000 0.889 273 T HN 0.306 nan 8.240 nan 0.000 0.506 274 A N 1.671 124.251 122.820 -0.400 0.000 1.933 274 A HA 0.351 4.680 4.320 0.015 0.000 0.218 274 A C 2.797 180.194 177.584 -0.312 0.000 1.175 274 A CA 1.633 53.501 52.037 -0.282 0.000 0.628 274 A CB -1.302 17.595 19.000 -0.172 0.000 0.814 274 A HN 0.734 nan 8.150 nan 0.000 0.444 275 A N 0.027 122.482 122.820 -0.608 0.000 1.898 275 A HA -0.030 4.299 4.320 0.015 0.000 0.216 275 A C 2.082 179.371 177.584 -0.491 0.000 1.181 275 A CA 1.407 52.995 52.037 -0.749 0.000 0.620 275 A CB -0.575 17.596 19.000 -1.382 0.000 0.819 275 A HN 0.491 nan 8.150 nan 0.000 0.442 276 I N -0.692 119.662 120.570 -0.359 0.000 2.286 276 I HA -0.245 3.934 4.170 0.015 0.000 0.248 276 I C 2.516 178.504 176.117 -0.215 0.000 1.115 276 I CA 1.698 62.902 61.300 -0.159 0.000 1.392 276 I CB -0.351 37.537 38.000 -0.185 0.000 1.065 276 I HN 0.479 nan 8.210 nan 0.000 0.418 277 E N 1.398 121.438 120.200 -0.266 0.000 2.077 277 E HA -0.204 4.155 4.350 0.015 0.000 0.193 277 E C 2.336 178.766 176.600 -0.282 0.000 0.989 277 E CA 1.115 57.348 56.400 -0.279 0.000 0.800 277 E CB 0.032 29.599 29.700 -0.221 0.000 0.746 277 E HN 0.438 nan 8.360 nan 0.000 0.452 278 I N 0.472 120.936 120.570 -0.176 0.000 2.208 278 I HA -0.291 3.889 4.170 0.015 0.000 0.245 278 I C 2.122 178.133 176.117 -0.176 0.000 1.097 278 I CA 0.560 61.763 61.300 -0.161 0.000 1.363 278 I CB -0.141 37.935 38.000 0.128 0.000 1.051 278 I HN 0.210 nan 8.210 nan 0.000 0.413 279 L N 0.264 121.462 121.223 -0.041 0.000 1.994 279 L HA -0.255 4.094 4.340 0.015 0.000 0.208 279 L C 2.591 179.131 176.870 -0.550 0.000 1.071 279 L CA 1.797 56.612 54.840 -0.041 0.000 0.745 279 L CB -1.151 41.025 42.059 0.195 0.000 0.892 279 L HN 0.289 nan 8.230 nan 0.000 0.431 280 Q N -0.771 118.432 119.800 -0.996 0.000 2.112 280 Q HA -0.279 4.071 4.340 0.015 0.000 0.206 280 Q C 2.115 177.661 176.000 -0.757 0.000 0.987 280 Q CA 1.945 56.918 55.803 -1.383 0.000 0.858 280 Q CB -0.049 28.124 28.738 -0.942 0.000 0.905 280 Q HN 0.579 nan 8.270 nan 0.000 0.420 281 Q N -1.125 118.338 119.800 -0.561 0.000 2.364 281 Q HA -0.095 4.255 4.340 0.015 0.000 0.207 281 Q C 0.455 176.164 176.000 -0.485 0.000 0.970 281 Q CA 0.503 56.008 55.803 -0.497 0.000 0.888 281 Q CB 0.255 28.666 28.738 -0.545 0.000 0.951 281 Q HN 0.316 nan 8.270 nan 0.000 0.469 282 F N 0.599 120.333 119.950 -0.361 0.000 2.668 282 F HA 0.122 4.658 4.527 0.016 0.000 0.297 282 F C 0.028 175.687 175.800 -0.235 0.000 1.124 282 F CA -0.712 57.099 58.000 -0.314 0.000 1.353 282 F CB -0.069 38.747 39.000 -0.307 0.000 0.992 282 F HN -0.042 nan 8.300 nan 0.000 0.524 283 D N -0.236 120.079 120.400 -0.142 0.000 2.689 283 D HA -0.308 4.342 4.640 0.015 0.000 0.237 283 D C -0.233 176.100 176.300 0.056 0.000 1.148 283 D CA 0.677 54.619 54.000 -0.096 0.000 0.656 283 D CB -1.380 39.433 40.800 0.021 0.000 1.050 283 D HN 0.485 nan 8.370 nan 0.000 0.426 284 W N -1.747 119.598 121.300 0.076 0.000 5.121 284 W HA -0.262 4.408 4.660 0.016 0.000 0.372 284 W C 0.332 176.891 176.519 0.066 0.000 1.394 284 W CA 0.288 57.681 57.345 0.080 0.000 0.885 284 W CB -2.024 27.476 29.460 0.066 0.000 2.520 284 W HN 0.338 nan 8.180 nan 0.000 1.455 285 Q N 0.064 119.974 119.800 0.184 0.000 2.322 285 Q HA 0.511 4.860 4.340 0.015 0.000 0.265 285 Q C 0.041 176.066 176.000 0.042 0.000 0.985 285 Q CA -0.946 54.905 55.803 0.080 0.000 0.849 285 Q CB 2.329 31.054 28.738 -0.022 0.000 1.274 285 Q HN -0.055 nan 8.270 nan 0.000 0.449 286 V N 5.191 125.112 119.914 0.011 0.000 2.508 286 V HA 0.190 4.319 4.120 0.015 0.000 0.281 286 V C -1.672 174.329 176.094 -0.155 0.000 1.041 286 V CA -1.234 61.038 62.300 -0.047 0.000 1.016 286 V CB 0.138 31.921 31.823 -0.067 0.000 0.984 286 V HN 0.689 nan 8.190 nan 0.000 0.478 287 P HA 0.191 nan 4.420 nan 0.000 0.272 287 P C 0.016 177.189 177.300 -0.212 0.000 1.240 287 P CA -0.295 62.679 63.100 -0.210 0.000 0.791 287 P CB 1.217 32.854 31.700 -0.106 0.000 0.978 288 D N -0.302 120.004 120.400 -0.157 0.000 2.162 288 D HA -0.025 4.624 4.640 0.015 0.000 0.203 288 D C 0.073 176.102 176.300 -0.451 0.000 0.967 288 D CA 1.605 55.450 54.000 -0.258 0.000 0.840 288 D CB 0.065 40.815 40.800 -0.082 0.000 0.972 288 D HN 0.440 nan 8.370 nan 0.000 0.482 289 W N -0.141 121.118 121.300 -0.068 0.000 3.138 289 W HA 0.466 5.135 4.660 0.015 0.000 0.331 289 W C -1.110 175.386 176.519 -0.038 0.000 1.166 289 W CA -0.750 56.565 57.345 -0.050 0.000 1.212 289 W CB 1.764 31.214 29.460 -0.016 0.000 1.399 289 W HN -0.480 nan 8.180 nan 0.000 0.514 290 V N 4.642 124.689 119.914 0.223 0.000 2.525 290 V HA 0.453 4.582 4.120 0.015 0.000 0.299 290 V C -0.400 175.752 176.094 0.097 0.000 1.034 290 V CA -0.890 61.488 62.300 0.129 0.000 0.863 290 V CB 1.517 33.412 31.823 0.119 0.000 0.999 290 V HN 0.399 nan 8.190 nan 0.000 0.423 291 I N 5.283 125.867 120.570 0.023 0.000 2.330 291 I HA 0.447 4.627 4.170 0.015 0.000 0.289 291 I C -0.597 175.432 176.117 -0.148 0.000 1.001 291 I CA -0.713 60.568 61.300 -0.032 0.000 1.193 291 I CB 1.783 39.768 38.000 -0.025 0.000 1.345 291 I HN 0.264 nan 8.210 nan 0.000 0.461 292 V N 8.343 128.154 119.914 -0.171 0.000 2.334 292 V HA 0.295 4.424 4.120 0.015 0.000 0.281 292 V C -2.295 173.684 176.094 -0.192 0.000 1.016 292 V CA -1.956 60.184 62.300 -0.267 0.000 0.832 292 V CB 1.310 32.953 31.823 -0.300 0.000 0.999 292 V HN 0.553 nan 8.190 nan 0.000 0.439 293 P HA 0.140 nan 4.420 nan 0.000 0.266 293 P C 0.752 177.887 177.300 -0.275 0.000 1.215 293 P CA 0.274 63.228 63.100 -0.244 0.000 0.763 293 P CB 0.639 32.180 31.700 -0.266 0.000 0.806 294 G N 3.256 111.931 108.800 -0.208 0.000 3.709 294 G HA2 0.208 4.178 3.960 0.015 0.000 0.272 294 G HA3 0.208 4.178 3.960 0.015 0.000 0.272 294 G C 1.349 176.160 174.900 -0.148 0.000 1.259 294 G CA 0.016 45.035 45.100 -0.135 0.000 1.512 294 G HN 0.559 nan 8.290 nan 0.000 0.625 295 G N 1.199 109.813 108.800 -0.311 0.000 2.587 295 G HA2 -0.263 3.707 3.960 0.015 0.000 0.217 295 G HA3 -0.263 3.707 3.960 0.015 0.000 0.217 295 G C 0.979 175.873 174.900 -0.010 0.000 1.240 295 G CA 0.166 45.175 45.100 -0.152 0.000 0.794 295 G HN 0.518 nan 8.290 nan 0.000 0.580 296 N N 1.021 119.734 118.700 0.021 0.000 2.406 296 N HA 0.177 4.927 4.740 0.015 0.000 0.251 296 N C 1.317 176.869 175.510 0.069 0.000 1.069 296 N CA -0.157 52.937 53.050 0.073 0.000 0.947 296 N CB 1.154 39.715 38.487 0.124 0.000 1.111 296 N HN 0.139 nan 8.380 nan 0.000 0.497 297 L N 2.665 123.925 121.223 0.062 0.000 2.549 297 L HA 0.007 4.357 4.340 0.015 0.000 0.229 297 L C 2.091 179.022 176.870 0.102 0.000 1.158 297 L CA 0.570 55.450 54.840 0.066 0.000 0.842 297 L CB -0.185 41.903 42.059 0.048 0.000 0.952 297 L HN 0.594 nan 8.230 nan 0.000 0.452 298 G N -0.158 108.715 108.800 0.121 0.000 2.448 298 G HA2 -0.188 3.781 3.960 0.015 0.000 0.218 298 G HA3 -0.188 3.781 3.960 0.015 0.000 0.218 298 G C 1.262 176.326 174.900 0.273 0.000 1.135 298 G CA 0.377 45.582 45.100 0.175 0.000 0.784 298 G HN 0.451 nan 8.290 nan 0.000 0.543 299 N N 0.240 119.103 118.700 0.272 0.000 2.018 299 N HA -0.189 4.560 4.740 0.015 0.000 0.196 299 N C 2.079 177.842 175.510 0.421 0.000 1.043 299 N CA 1.288 54.562 53.050 0.373 0.000 0.856 299 N CB -0.179 38.451 38.487 0.238 0.000 1.042 299 N HN 0.259 nan 8.380 nan 0.000 0.423 300 I N 0.561 121.304 120.570 0.287 0.000 2.264 300 I HA -0.285 3.894 4.170 0.015 0.000 0.248 300 I C 1.986 178.338 176.117 0.392 0.000 1.111 300 I CA 1.287 62.759 61.300 0.286 0.000 1.382 300 I CB -0.403 37.700 38.000 0.172 0.000 1.060 300 I HN 0.202 nan 8.210 nan 0.000 0.418 301 Y N 1.160 121.610 120.300 0.250 0.000 2.263 301 Y HA -0.059 4.501 4.550 0.016 0.000 0.292 301 Y C 2.361 178.448 175.900 0.312 0.000 1.130 301 Y CA 1.383 59.656 58.100 0.289 0.000 1.179 301 Y CB -0.796 37.777 38.460 0.188 0.000 0.998 301 Y HN 0.206 nan 8.280 nan 0.000 0.532 302 A N -0.079 122.829 122.820 0.146 0.000 1.877 302 A HA -0.178 4.151 4.320 0.015 0.000 0.216 302 A C 2.088 179.591 177.584 -0.136 0.000 1.186 302 A CA 1.820 53.826 52.037 -0.051 0.000 0.620 302 A CB -1.467 17.553 19.000 0.034 0.000 0.822 302 A HN 0.490 nan 8.150 nan 0.000 0.443 303 F N -1.709 118.241 119.950 0.000 0.000 2.102 303 F HA -0.162 4.374 4.527 0.015 0.000 0.298 303 F C 2.255 178.032 175.800 -0.039 0.000 1.105 303 F CA 1.816 59.759 58.000 -0.095 0.000 1.239 303 F CB -0.847 38.182 39.000 0.049 0.000 0.991 303 F HN 0.440 nan 8.300 nan 0.000 0.474 304 Y N 1.157 121.593 120.300 0.227 0.000 2.114 304 Y HA -0.304 4.255 4.550 0.016 0.000 0.282 304 Y C 2.443 178.364 175.900 0.034 0.000 1.165 304 Y CA 2.071 60.291 58.100 0.200 0.000 1.148 304 Y CB -0.638 37.916 38.460 0.156 0.000 0.972 304 Y HN -0.021 nan 8.280 nan 0.000 0.504 305 K N -0.424 119.778 120.400 -0.331 0.000 2.063 305 K HA -0.145 4.184 4.320 0.015 0.000 0.208 305 K C 2.314 178.704 176.600 -0.349 0.000 1.048 305 K CA 1.443 57.477 56.287 -0.423 0.000 0.928 305 K CB -0.735 31.509 32.500 -0.428 0.000 0.713 305 K HN 0.528 nan 8.250 nan 0.000 0.442 306 G N 0.015 108.617 108.800 -0.330 0.000 2.404 306 G HA2 -0.201 3.768 3.960 0.015 0.000 0.215 306 G HA3 -0.201 3.768 3.960 0.015 0.000 0.215 306 G C 1.182 175.959 174.900 -0.205 0.000 1.174 306 G CA 0.483 45.395 45.100 -0.314 0.000 0.780 306 G HN 0.191 nan 8.290 nan 0.000 0.537 307 F N 1.245 121.133 119.950 -0.104 0.000 2.134 307 F HA 0.178 4.714 4.527 0.015 0.000 0.299 307 F C 1.770 177.481 175.800 -0.147 0.000 1.097 307 F CA 0.551 58.515 58.000 -0.060 0.000 1.264 307 F CB -0.507 38.480 39.000 -0.022 0.000 1.001 307 F HN -0.024 nan 8.300 nan 0.000 0.479 311 Q N 1.683 121.509 119.800 0.044 0.000 2.096 311 Q HA -0.106 4.243 4.340 0.015 0.000 0.197 311 Q C 1.623 177.615 176.000 -0.013 0.000 0.964 311 Q CA 1.626 57.445 55.803 0.025 0.000 0.838 311 Q CB -0.051 28.698 28.738 0.018 0.000 0.906 311 Q HN 0.715 nan 8.270 nan 0.000 0.444 312 E N 0.266 120.431 120.200 -0.059 0.000 2.110 312 E HA -0.128 4.231 4.350 0.015 0.000 0.193 312 E C 1.795 178.353 176.600 -0.070 0.000 0.988 312 E CA 0.845 57.202 56.400 -0.072 0.000 0.804 312 E CB 0.062 29.694 29.700 -0.113 0.000 0.745 312 E HN 0.359 nan 8.360 nan 0.000 0.458 313 L N -0.521 120.639 121.223 -0.104 0.000 2.591 313 L HA 0.153 4.502 4.340 0.015 0.000 0.228 313 L C 1.251 178.167 176.870 0.078 0.000 1.133 313 L CA 0.260 55.075 54.840 -0.041 0.000 0.880 313 L CB 0.200 42.137 42.059 -0.205 0.000 1.033 313 L HN 0.274 nan 8.230 nan 0.000 0.450 314 G N -0.414 108.412 108.800 0.043 0.000 2.148 314 G HA2 -0.269 3.700 3.960 0.015 0.000 0.254 314 G HA3 -0.269 3.700 3.960 0.015 0.000 0.254 314 G C 0.910 175.829 174.900 0.032 0.000 0.981 314 G CA 0.205 45.334 45.100 0.048 0.000 0.670 314 G HN 0.185 nan 8.290 nan 0.000 0.528 315 L N -0.513 120.727 121.223 0.028 0.000 2.056 315 L HA 0.133 4.482 4.340 0.015 0.000 0.207 315 L C 1.766 178.612 176.870 -0.039 0.000 1.078 315 L CA 2.468 57.245 54.840 -0.106 0.000 0.749 315 L CB -1.392 40.573 42.059 -0.156 0.000 0.901 315 L HN 0.726 nan 8.230 nan 0.000 0.433 316 V N -3.721 116.232 119.914 0.066 0.000 3.160 316 V HA 0.431 4.560 4.120 0.015 0.000 0.310 316 V C -0.051 176.079 176.094 0.060 0.000 1.181 316 V CA -0.601 61.759 62.300 0.100 0.000 1.047 316 V CB 1.816 33.748 31.823 0.181 0.000 1.068 316 V HN 0.210 nan 8.190 nan 0.000 0.441 317 D N -0.650 119.776 120.400 0.043 0.000 2.398 317 D HA 0.219 4.868 4.640 0.015 0.000 0.210 317 D C 0.506 176.812 176.300 0.009 0.000 1.094 317 D CA 0.017 54.030 54.000 0.021 0.000 0.839 317 D CB 0.258 41.066 40.800 0.012 0.000 0.963 317 D HN 0.856 nan 8.370 nan 0.000 0.506 318 R N 0.052 120.557 120.500 0.008 0.000 2.734 318 R HA 0.591 4.940 4.340 0.015 0.000 0.271 318 R C -1.071 175.208 176.300 -0.035 0.000 1.021 318 R CA -1.151 54.936 56.100 -0.021 0.000 0.893 318 R CB 0.968 31.239 30.300 -0.048 0.000 1.244 318 R HN 0.102 nan 8.270 nan 0.000 0.464 319 I N -1.208 119.321 120.570 -0.068 0.000 2.750 319 I HA 0.673 4.852 4.170 0.015 0.000 0.308 319 I C -2.473 173.500 176.117 -0.240 0.000 1.016 319 I CA -2.769 58.457 61.300 -0.123 0.000 1.098 319 I CB 2.265 40.251 38.000 -0.023 0.000 1.279 319 I HN 0.516 nan 8.210 nan 0.000 0.454 320 P HA 0.379 nan 4.420 nan 0.000 0.278 320 P C -0.954 176.132 177.300 -0.358 0.000 1.258 320 P CA -0.481 62.355 63.100 -0.440 0.000 0.811 320 P CB 1.142 32.498 31.700 -0.573 0.000 1.063 324 C N 5.546 124.844 119.300 -0.004 0.000 2.246 324 C HA 0.833 5.303 4.460 0.015 0.000 0.329 324 C C 0.919 175.886 174.990 -0.039 0.000 1.221 324 C CA 0.141 59.153 59.018 -0.010 0.000 1.697 324 C CB -0.503 27.257 27.740 0.032 0.000 2.312 324 C HN 1.209 nan 8.230 nan 0.000 0.509 325 A N 7.227 130.007 122.820 -0.067 0.000 2.269 325 A HA 0.646 4.975 4.320 0.015 0.000 0.302 325 A C -0.324 177.209 177.584 -0.085 0.000 1.266 325 A CA -0.136 51.853 52.037 -0.080 0.000 0.894 325 A CB 0.410 19.357 19.000 -0.087 0.000 1.147 325 A HN 0.895 nan 8.150 nan 0.000 0.537 326 Q N 0.745 120.497 119.800 -0.078 0.000 2.348 326 Q HA 0.643 4.992 4.340 0.015 0.000 0.271 326 Q C -0.165 175.793 176.000 -0.070 0.000 1.067 326 Q CA -0.583 55.182 55.803 -0.063 0.000 0.839 326 Q CB 2.162 30.885 28.738 -0.025 0.000 1.354 326 Q HN 0.835 nan 8.270 nan 0.000 0.447 327 A N 0.880 123.681 122.820 -0.031 0.000 2.371 327 A HA 0.595 4.925 4.320 0.015 0.000 0.257 327 A C 0.046 177.603 177.584 -0.045 0.000 1.089 327 A CA 0.020 52.042 52.037 -0.025 0.000 0.794 327 A CB 0.197 19.207 19.000 0.017 0.000 1.029 327 A HN 0.745 nan 8.150 nan 0.000 0.488 328 A N 2.772 125.555 122.820 -0.062 0.000 2.567 328 A HA 0.331 4.661 4.320 0.015 0.000 0.240 328 A C 0.826 178.401 177.584 -0.015 0.000 1.053 328 A CA 0.441 52.439 52.037 -0.065 0.000 0.755 328 A CB -0.484 18.484 19.000 -0.055 0.000 0.978 328 A HN 1.369 nan 8.150 nan 0.000 0.507 329 N N -0.091 118.614 118.700 0.008 0.000 2.714 329 N HA -0.273 4.476 4.740 0.015 0.000 0.250 329 N C 0.878 176.412 175.510 0.040 0.000 1.117 329 N CA 1.266 54.338 53.050 0.037 0.000 0.719 329 N CB -1.661 36.843 38.487 0.029 0.000 1.081 329 N HN 1.031 nan 8.380 nan 0.000 0.557 330 A N -0.173 122.671 122.820 0.040 0.000 1.968 330 A HA 0.038 4.367 4.320 0.015 0.000 0.217 330 A C 1.028 178.651 177.584 0.065 0.000 1.169 330 A CA 2.027 54.092 52.037 0.047 0.000 0.638 330 A CB -0.061 18.964 19.000 0.041 0.000 0.812 330 A HN 0.776 nan 8.150 nan 0.000 0.446 331 N N -3.719 115.033 118.700 0.087 0.000 3.356 331 N HA 0.277 5.026 4.740 0.015 0.000 0.246 331 N C -2.870 172.724 175.510 0.139 0.000 1.480 331 N CA -0.607 52.508 53.050 0.109 0.000 0.877 331 N CB 0.281 38.838 38.487 0.116 0.000 1.431 331 N HN -0.174 nan 8.380 nan 0.000 0.500 332 P HA 0.039 nan 4.420 nan 0.000 0.242 332 P C 1.039 178.495 177.300 0.260 0.000 1.197 332 P CA 0.115 63.308 63.100 0.156 0.000 0.765 332 P CB 0.282 32.087 31.700 0.175 0.000 0.936 333 L N -0.106 121.304 121.223 0.313 0.000 2.013 333 L HA -0.207 4.142 4.340 0.015 0.000 0.212 333 L C 2.583 179.663 176.870 0.350 0.000 1.073 333 L CA 1.865 56.931 54.840 0.378 0.000 0.753 333 L CB -1.552 40.677 42.059 0.284 0.000 0.890 333 L HN -0.106 nan 8.230 nan 0.000 0.432 334 Y N -0.430 119.954 120.300 0.140 0.000 2.128 334 Y HA -0.264 4.295 4.550 0.016 0.000 0.284 334 Y C 2.239 178.172 175.900 0.055 0.000 1.154 334 Y CA 1.957 60.120 58.100 0.105 0.000 1.149 334 Y CB -0.463 38.035 38.460 0.063 0.000 0.976 334 Y HN 0.191 nan 8.280 nan 0.000 0.505 335 L N -0.970 120.199 121.223 -0.090 0.000 1.989 335 L HA -0.312 4.037 4.340 0.015 0.000 0.211 335 L C 2.664 179.357 176.870 -0.294 0.000 1.071 335 L CA 1.698 56.373 54.840 -0.274 0.000 0.749 335 L CB -0.990 40.938 42.059 -0.218 0.000 0.890 335 L HN 0.304 nan 8.230 nan 0.000 0.431 336 H N -1.232 117.801 119.070 -0.061 0.000 2.353 336 H HA -0.261 4.304 4.556 0.015 0.000 0.298 336 H C 2.110 177.106 175.328 -0.554 0.000 1.103 336 H CA 2.222 58.233 56.048 -0.062 0.000 1.293 336 H CB -0.521 29.418 29.762 0.295 0.000 1.372 336 H HN 0.381 nan 8.280 nan 0.000 0.501 337 Y N 2.130 121.965 120.300 -0.775 0.000 2.181 337 Y HA -0.180 4.379 4.550 0.016 0.000 0.288 337 Y C 2.154 177.570 175.900 -0.807 0.000 1.146 337 Y CA 1.367 58.675 58.100 -1.320 0.000 1.164 337 Y CB -0.038 38.005 38.460 -0.694 0.000 0.982 337 Y HN -0.133 nan 8.280 nan 0.000 0.515 338 K N 0.373 120.271 120.400 -0.837 0.000 2.211 338 K HA -0.070 4.259 4.320 0.015 0.000 0.203 338 K C 1.848 178.110 176.600 -0.562 0.000 1.050 338 K CA 1.284 57.115 56.287 -0.760 0.000 0.945 338 K CB -0.725 31.397 32.500 -0.631 0.000 0.732 338 K HN 0.504 nan 8.250 nan 0.000 0.451 339 S N -0.587 114.841 115.700 -0.453 0.000 2.679 339 S HA 0.205 4.684 4.470 0.015 0.000 0.233 339 S C 1.083 175.520 174.600 -0.271 0.000 0.951 339 S CA 0.265 58.300 58.200 -0.275 0.000 0.973 339 S CB -0.143 62.975 63.200 -0.137 0.000 0.778 339 S HN 0.342 nan 8.310 nan 0.000 0.477 340 G N 0.701 109.204 108.800 -0.495 0.000 2.233 340 G HA2 -0.328 3.642 3.960 0.015 0.000 0.270 340 G HA3 -0.328 3.642 3.960 0.015 0.000 0.270 340 G C 0.355 175.145 174.900 -0.183 0.000 1.011 340 G CA 0.168 45.011 45.100 -0.429 0.000 0.762 340 G HN 0.840 nan 8.290 nan 0.000 0.511 341 W N -2.553 118.774 121.300 0.045 0.000 1.839 341 W HA -0.349 4.321 4.660 0.015 0.000 0.248 341 W C 1.987 178.594 176.519 0.146 0.000 0.999 341 W CA 0.985 58.396 57.345 0.111 0.000 0.444 341 W CB -1.519 27.982 29.460 0.069 0.000 2.008 341 W HN 0.485 nan 8.180 nan 0.000 1.324 342 K N 0.265 120.814 120.400 0.248 0.000 2.089 342 K HA -0.207 4.122 4.320 0.015 0.000 0.210 342 K C 0.765 177.482 176.600 0.195 0.000 1.048 342 K CA 2.091 58.486 56.287 0.181 0.000 0.926 342 K CB -0.405 32.149 32.500 0.089 0.000 0.714 342 K HN 0.232 nan 8.250 nan 0.000 0.448 343 D N -0.732 119.817 120.400 0.249 0.000 2.342 343 D HA 0.028 4.677 4.640 0.015 0.000 0.221 343 D C -0.460 176.011 176.300 0.285 0.000 1.101 343 D CA -0.079 54.069 54.000 0.246 0.000 0.837 343 D CB -0.006 40.937 40.800 0.238 0.000 0.938 343 D HN 0.033 nan 8.370 nan 0.000 0.508 344 F N 2.025 122.033 119.950 0.096 0.000 2.438 344 F HA 0.280 4.816 4.527 0.016 0.000 0.356 344 F C 0.094 175.869 175.800 -0.042 0.000 1.099 344 F CA -0.501 57.414 58.000 -0.142 0.000 1.185 344 F CB 0.598 39.523 39.000 -0.126 0.000 1.115 344 F HN -0.389 nan 8.300 nan 0.000 0.526 345 K N 7.758 127.570 120.400 -0.980 0.000 2.450 345 K HA 0.361 4.691 4.320 0.015 0.000 0.257 345 K C -2.162 173.824 176.600 -1.023 0.000 0.953 345 K CA -1.604 54.231 56.287 -0.753 0.000 0.844 345 K CB 1.430 33.740 32.500 -0.316 0.000 1.103 345 K HN 0.491 nan 8.250 nan 0.000 0.429 364 S N 2.199 117.929 115.700 0.051 0.000 3.667 364 S HA -0.101 4.378 4.470 0.015 0.000 0.640 364 S C 0.460 175.075 174.600 0.026 0.000 0.574 364 S CA 0.829 59.047 58.200 0.030 0.000 1.432 364 S CB -0.480 62.706 63.200 -0.023 0.000 0.904 364 S HN 1.677 nan 8.310 nan 0.000 0.972 365 I N 0.221 120.840 120.570 0.082 0.000 3.928 365 I HA 0.303 4.482 4.170 0.015 0.000 0.335 365 I C 1.277 177.375 176.117 -0.032 0.000 1.325 365 I CA 0.081 61.406 61.300 0.041 0.000 1.107 365 I CB -0.081 37.977 38.000 0.096 0.000 1.014 365 I HN 0.367 nan 8.210 nan 0.000 0.400 366 D N 2.442 122.870 120.400 0.047 0.000 2.106 366 D HA -0.202 4.448 4.640 0.015 0.000 0.191 366 D C 2.200 178.439 176.300 -0.101 0.000 0.997 366 D CA 1.809 55.869 54.000 0.099 0.000 0.834 366 D CB -0.101 40.757 40.800 0.096 0.000 0.956 366 D HN 0.369 nan 8.370 nan 0.000 0.448 367 R N 0.261 120.524 120.500 -0.396 0.000 2.073 367 R HA -0.039 4.311 4.340 0.015 0.000 0.234 367 R C 2.306 178.531 176.300 -0.125 0.000 1.134 367 R CA 1.315 57.077 56.100 -0.563 0.000 0.952 367 R CB -0.344 29.477 30.300 -0.798 0.000 0.850 367 R HN 0.158 nan 8.270 nan 0.000 0.433 368 A N 0.520 123.294 122.820 -0.078 0.000 1.902 368 A HA -0.124 4.205 4.320 0.015 0.000 0.217 368 A C 2.346 179.844 177.584 -0.144 0.000 1.181 368 A CA 1.512 53.542 52.037 -0.011 0.000 0.623 368 A CB -0.583 18.420 19.000 0.005 0.000 0.818 368 A HN 0.125 nan 8.150 nan 0.000 0.443 369 V N -1.305 118.405 119.914 -0.340 0.000 2.255 369 V HA -0.309 3.821 4.120 0.015 0.000 0.247 369 V C 2.349 178.107 176.094 -0.561 0.000 1.051 369 V CA 2.205 64.044 62.300 -0.769 0.000 1.018 369 V CB -1.186 29.908 31.823 -1.214 0.000 0.641 369 V HN 0.698 nan 8.190 nan 0.000 0.445 370 Y N 1.473 121.573 120.300 -0.333 0.000 2.081 370 Y HA -0.320 4.239 4.550 0.015 0.000 0.280 370 Y C 2.416 178.162 175.900 -0.256 0.000 1.163 370 Y CA 2.014 60.005 58.100 -0.181 0.000 1.135 370 Y CB -0.707 37.826 38.460 0.122 0.000 0.970 370 Y HN 0.145 nan 8.280 nan 0.000 0.498 371 A N 0.354 123.114 122.820 -0.101 0.000 1.865 371 A HA -0.193 4.137 4.320 0.015 0.000 0.217 371 A C 2.331 179.677 177.584 -0.396 0.000 1.191 371 A CA 2.026 53.838 52.037 -0.375 0.000 0.623 371 A CB -1.283 17.788 19.000 0.117 0.000 0.826 371 A HN 0.572 nan 8.150 nan 0.000 0.444 372 L N -0.833 120.260 121.223 -0.217 0.000 2.079 372 L HA -0.237 4.112 4.340 0.015 0.000 0.210 372 L C 2.636 179.426 176.870 -0.134 0.000 1.081 372 L CA 1.832 56.611 54.840 -0.101 0.000 0.752 372 L CB -0.457 41.613 42.059 0.019 0.000 0.896 372 L HN 0.380 nan 8.230 nan 0.000 0.433 373 K N -0.194 119.999 120.400 -0.345 0.000 2.026 373 K HA -0.148 4.181 4.320 0.015 0.000 0.208 373 K C 2.172 178.623 176.600 -0.248 0.000 1.048 373 K CA 1.043 57.157 56.287 -0.289 0.000 0.929 373 K CB -0.026 32.208 32.500 -0.443 0.000 0.713 373 K HN 0.089 nan 8.250 nan 0.000 0.439 374 K N 0.332 120.469 120.400 -0.439 0.000 2.211 374 K HA -0.129 4.201 4.320 0.015 0.000 0.204 374 K C 1.974 178.492 176.600 -0.136 0.000 1.047 374 K CA 1.316 57.377 56.287 -0.377 0.000 0.935 374 K CB -0.329 31.733 32.500 -0.730 0.000 0.728 374 K HN 0.414 nan 8.250 nan 0.000 0.452 375 C N -0.431 118.803 119.300 -0.110 0.000 2.760 375 C HA 0.369 4.838 4.460 0.015 0.000 0.293 375 C C 0.428 175.412 174.990 -0.010 0.000 1.383 375 C CA -0.860 58.163 59.018 0.009 0.000 1.771 375 C CB -1.750 26.051 27.740 0.102 0.000 2.353 375 C HN 0.600 nan 8.230 nan 0.000 0.578 376 N N 0.420 119.128 118.700 0.013 0.000 2.725 376 N HA -0.137 4.612 4.740 0.015 0.000 0.251 376 N C 0.581 176.166 175.510 0.124 0.000 1.031 376 N CA 0.300 53.395 53.050 0.075 0.000 0.720 376 N CB -0.887 37.617 38.487 0.027 0.000 0.930 376 N HN 0.906 nan 8.380 nan 0.000 0.543 377 G N 0.280 109.167 108.800 0.144 0.000 2.621 377 G HA2 0.589 4.558 3.960 0.015 0.000 0.271 377 G HA3 0.589 4.558 3.960 0.015 0.000 0.271 377 G C 0.023 175.023 174.900 0.166 0.000 1.236 377 G CA -0.303 44.899 45.100 0.169 0.000 0.958 377 G HN 0.331 nan 8.290 nan 0.000 0.512 378 I N -1.308 119.266 120.570 0.007 0.000 2.865 378 I HA 0.375 4.554 4.170 0.015 0.000 0.302 378 I C -0.849 174.981 176.117 -0.478 0.000 1.140 378 I CA -0.960 60.069 61.300 -0.451 0.000 1.021 378 I CB 2.695 40.594 38.000 -0.168 0.000 1.233 378 I HN 0.150 nan 8.210 nan 0.000 0.427 379 V N 3.493 122.881 119.914 -0.876 0.000 2.540 379 V HA 0.579 4.709 4.120 0.015 0.000 0.302 379 V C -0.498 175.599 176.094 0.005 0.000 1.035 379 V CA -0.537 61.618 62.300 -0.241 0.000 0.873 379 V CB 1.987 33.816 31.823 0.011 0.000 0.992 379 V HN 0.608 nan 8.190 nan 0.000 0.428 380 E N 2.241 122.437 120.200 -0.006 0.000 2.393 380 E HA 0.583 4.943 4.350 0.015 0.000 0.273 380 E C -1.097 175.347 176.600 -0.261 0.000 0.918 380 E CA -0.622 55.729 56.400 -0.082 0.000 0.773 380 E CB 3.052 32.714 29.700 -0.065 0.000 1.275 380 E HN 0.761 nan 8.360 nan 0.000 0.451 381 E N -0.038 119.892 120.200 -0.449 0.000 2.264 381 E HA 0.817 5.176 4.350 0.015 0.000 0.260 381 E C -1.093 175.390 176.600 -0.196 0.000 0.961 381 E CA -1.159 55.014 56.400 -0.378 0.000 0.834 381 E CB 2.064 31.420 29.700 -0.574 0.000 1.230 381 E HN 0.409 nan 8.360 nan 0.000 0.412 382 A N 0.949 123.687 122.820 -0.136 0.000 2.459 382 A HA 0.446 4.775 4.320 0.015 0.000 0.296 382 A C -0.270 177.279 177.584 -0.059 0.000 1.039 382 A CA -0.806 51.187 52.037 -0.074 0.000 0.698 382 A CB 1.140 20.106 19.000 -0.056 0.000 1.261 382 A HN 0.576 nan 8.150 nan 0.000 0.405 383 T N -0.597 113.934 114.554 -0.039 0.000 2.788 383 T HA 0.356 4.715 4.350 0.015 0.000 0.287 383 T C 0.964 175.651 174.700 -0.022 0.000 1.007 383 T CA 0.449 62.533 62.100 -0.027 0.000 1.005 383 T CB 0.853 69.713 68.868 -0.014 0.000 1.012 383 T HN 0.590 nan 8.240 nan 0.000 0.530 384 E N 0.213 120.404 120.200 -0.015 0.000 2.085 384 E HA -0.183 4.176 4.350 0.015 0.000 0.194 384 E C 2.030 178.627 176.600 -0.005 0.000 0.994 384 E CA 1.924 58.316 56.400 -0.014 0.000 0.801 384 E CB -0.293 29.403 29.700 -0.007 0.000 0.743 384 E HN 0.895 nan 8.360 nan 0.000 0.453 385 E N -0.132 120.072 120.200 0.006 0.000 2.107 385 E HA -0.184 4.175 4.350 0.015 0.000 0.191 385 E C 1.811 178.431 176.600 0.032 0.000 0.982 385 E CA 1.030 57.448 56.400 0.029 0.000 0.809 385 E CB -0.012 29.698 29.700 0.017 0.000 0.756 385 E HN 0.352 nan 8.360 nan 0.000 0.459 386 E N 1.152 121.358 120.200 0.011 0.000 2.051 386 E HA -0.121 4.238 4.350 0.015 0.000 0.192 386 E C 1.502 178.090 176.600 -0.021 0.000 0.991 386 E CA 0.550 56.954 56.400 0.007 0.000 0.799 386 E CB -0.257 29.445 29.700 0.004 0.000 0.748 386 E HN 0.335 nan 8.360 nan 0.000 0.449 393 Q N 0.464 120.049 119.800 -0.359 0.000 2.079 393 Q HA -0.002 4.347 4.340 0.015 0.000 0.200 393 Q C 2.317 178.060 176.000 -0.427 0.000 0.974 393 Q CA 1.819 57.327 55.803 -0.493 0.000 0.840 393 Q CB -0.481 27.861 28.738 -0.660 0.000 0.898 393 Q HN 0.777 nan 8.270 nan 0.000 0.430 394 A N 1.719 124.248 122.820 -0.484 0.000 1.877 394 A HA -0.198 4.132 4.320 0.015 0.000 0.216 394 A C 1.743 179.146 177.584 -0.300 0.000 1.186 394 A CA 1.805 53.460 52.037 -0.636 0.000 0.620 394 A CB -0.479 18.057 19.000 -0.774 0.000 0.822 394 A HN 0.220 nan 8.150 nan 0.000 0.443 395 D N 0.122 120.390 120.400 -0.219 0.000 2.182 395 D HA -0.133 4.516 4.640 0.015 0.000 0.201 395 D C 2.363 178.653 176.300 -0.017 0.000 0.986 395 D CA 1.713 55.666 54.000 -0.078 0.000 0.847 395 D CB -0.413 40.372 40.800 -0.024 0.000 0.942 395 D HN 0.588 nan 8.370 nan 0.000 0.467 396 S N -0.148 115.535 115.700 -0.028 0.000 2.469 396 S HA -0.127 4.352 4.470 0.015 0.000 0.238 396 S C 1.784 176.425 174.600 0.068 0.000 0.998 396 S CA 1.509 59.731 58.200 0.038 0.000 0.957 396 S CB -0.649 62.581 63.200 0.050 0.000 0.764 396 S HN 0.316 nan 8.310 nan 0.000 0.514 397 T N -2.095 112.492 114.554 0.055 0.000 3.122 397 T HA 0.557 4.916 4.350 0.015 0.000 0.250 397 T C 0.986 175.729 174.700 0.072 0.000 1.067 397 T CA 0.239 62.404 62.100 0.110 0.000 0.966 397 T CB -0.380 68.607 68.868 0.198 0.000 1.002 397 T HN 1.274 nan 8.240 nan 0.000 0.542 401 I N 0.695 121.088 120.570 -0.295 0.000 2.934 401 I HA 0.711 4.890 4.170 0.015 0.000 0.315 401 I C 0.382 176.292 176.117 -0.344 0.000 0.997 401 I CA -0.625 60.515 61.300 -0.267 0.000 1.184 401 I CB 1.342 39.185 38.000 -0.262 0.000 1.400 401 I HN 0.466 nan 8.210 nan 0.000 0.549 402 C N 1.045 120.161 119.300 -0.307 0.000 2.347 402 C HA 0.558 5.028 4.460 0.015 0.000 0.366 402 C C -1.189 173.425 174.990 -0.626 0.000 1.241 402 C CA -1.114 57.554 59.018 -0.583 0.000 2.360 402 C CB 0.656 28.115 27.740 -0.470 0.000 2.290 402 C HN 0.694 nan 8.230 nan 0.000 0.587 403 P HA -0.135 nan 4.420 nan 0.000 0.215 403 P C 1.451 178.539 177.300 -0.354 0.000 1.153 403 P CA 1.725 64.481 63.100 -0.572 0.000 0.853 403 P CB -0.233 31.087 31.700 -0.634 0.000 0.788 404 H N -1.088 117.777 119.070 -0.342 0.000 2.387 404 H HA -0.068 4.497 4.556 0.015 0.000 0.299 404 H C 1.791 176.997 175.328 -0.204 0.000 1.099 404 H CA 1.645 57.563 56.048 -0.218 0.000 1.315 404 H CB -1.360 28.303 29.762 -0.165 0.000 1.380 404 H HN 0.108 nan 8.280 nan 0.000 0.513 405 T N -0.384 114.103 114.554 -0.112 0.000 2.915 405 T HA -0.073 4.286 4.350 0.015 0.000 0.269 405 T C 2.251 176.844 174.700 -0.177 0.000 1.071 405 T CA 1.008 63.016 62.100 -0.152 0.000 1.132 405 T CB -0.443 68.311 68.868 -0.190 0.000 0.878 405 T HN 0.561 nan 8.240 nan 0.000 0.479 406 G N 0.964 109.644 108.800 -0.200 0.000 2.402 406 G HA2 -0.144 3.826 3.960 0.015 0.000 0.216 406 G HA3 -0.144 3.826 3.960 0.015 0.000 0.216 406 G C 1.671 176.500 174.900 -0.120 0.000 1.162 406 G CA 0.645 45.630 45.100 -0.191 0.000 0.777 406 G HN 0.425 nan 8.290 nan 0.000 0.539 407 V N 1.610 121.470 119.914 -0.090 0.000 2.295 407 V HA -0.148 3.981 4.120 0.015 0.000 0.246 407 V C 3.342 179.398 176.094 -0.063 0.000 1.049 407 V CA 2.048 64.313 62.300 -0.059 0.000 1.024 407 V CB -0.885 30.924 31.823 -0.024 0.000 0.648 407 V HN 0.469 nan 8.190 nan 0.000 0.447 408 A N -0.273 122.501 122.820 -0.076 0.000 1.908 408 A HA -0.175 4.154 4.320 0.015 0.000 0.218 408 A C 2.202 179.759 177.584 -0.046 0.000 1.181 408 A CA 1.925 53.917 52.037 -0.074 0.000 0.627 408 A CB -0.539 18.404 19.000 -0.095 0.000 0.818 408 A HN 0.519 nan 8.150 nan 0.000 0.445 409 L N -1.120 120.073 121.223 -0.051 0.000 2.156 409 L HA -0.108 4.241 4.340 0.015 0.000 0.208 409 L C 2.725 179.642 176.870 0.079 0.000 1.095 409 L CA 1.499 56.349 54.840 0.016 0.000 0.770 409 L CB -0.823 41.202 42.059 -0.057 0.000 0.914 409 L HN 0.323 nan 8.230 nan 0.000 0.439 410 T N 0.118 114.691 114.554 0.031 0.000 2.746 410 T HA -0.170 4.189 4.350 0.015 0.000 0.267 410 T C 2.043 176.802 174.700 0.098 0.000 1.039 410 T CA 1.414 63.558 62.100 0.073 0.000 1.142 410 T CB -0.175 68.702 68.868 0.016 0.000 0.866 410 T HN 0.440 nan 8.240 nan 0.000 0.444 411 A N 1.251 124.082 122.820 0.019 0.000 1.902 411 A HA -0.022 4.307 4.320 0.015 0.000 0.217 411 A C 2.228 179.797 177.584 -0.024 0.000 1.181 411 A CA 1.288 53.313 52.037 -0.019 0.000 0.623 411 A CB -0.794 18.170 19.000 -0.059 0.000 0.818 411 A HN 0.412 nan 8.150 nan 0.000 0.443 412 L N -1.460 119.764 121.223 0.002 0.000 2.046 412 L HA -0.094 4.255 4.340 0.015 0.000 0.208 412 L C 2.150 179.035 176.870 0.026 0.000 1.077 412 L CA 2.191 57.022 54.840 -0.017 0.000 0.747 412 L CB -0.864 41.219 42.059 0.040 0.000 0.896 412 L HN 0.424 nan 8.230 nan 0.000 0.432 413 F N 0.630 120.565 119.950 -0.025 0.000 2.069 413 F HA -0.244 4.292 4.527 0.015 0.000 0.298 413 F C 2.345 178.123 175.800 -0.038 0.000 1.113 413 F CA 2.105 60.095 58.000 -0.016 0.000 1.214 413 F CB -0.408 38.600 39.000 0.014 0.000 0.978 413 F HN 0.051 nan 8.300 nan 0.000 0.474 414 K N 0.316 120.662 120.400 -0.090 0.000 2.020 414 K HA -0.195 4.134 4.320 0.015 0.000 0.212 414 K C 2.086 178.551 176.600 -0.226 0.000 1.050 414 K CA 2.128 58.302 56.287 -0.187 0.000 0.929 414 K CB -0.676 31.803 32.500 -0.034 0.000 0.714 414 K HN 0.346 nan 8.250 nan 0.000 0.443 415 L N 0.721 121.831 121.223 -0.189 0.000 2.353 415 L HA -0.144 4.205 4.340 0.015 0.000 0.220 415 L C 2.523 179.242 176.870 -0.252 0.000 1.133 415 L CA 0.740 55.444 54.840 -0.227 0.000 0.798 415 L CB -0.328 41.541 42.059 -0.315 0.000 0.922 415 L HN 0.178 nan 8.230 nan 0.000 0.445 416 R N -0.132 120.208 120.500 -0.267 0.000 2.075 416 R HA -0.046 4.303 4.340 0.015 0.000 0.226 416 R C 1.980 178.125 176.300 -0.260 0.000 1.114 416 R CA 0.844 56.800 56.100 -0.241 0.000 0.972 416 R CB -0.385 29.790 30.300 -0.208 0.000 0.869 416 R HN 0.451 nan 8.270 nan 0.000 0.437 417 N N 1.457 119.925 118.700 -0.386 0.000 2.084 417 N HA -0.165 4.584 4.740 0.015 0.000 0.190 417 N C 1.691 177.086 175.510 -0.191 0.000 1.030 417 N CA 1.287 54.139 53.050 -0.329 0.000 0.849 417 N CB -0.204 38.020 38.487 -0.439 0.000 1.012 417 N HN 0.342 nan 8.380 nan 0.000 0.423 418 Q N -0.229 119.469 119.800 -0.171 0.000 2.508 418 Q HA 0.003 4.352 4.340 0.015 0.000 0.214 418 Q C 0.931 176.883 176.000 -0.080 0.000 0.979 418 Q CA 0.712 56.454 55.803 -0.102 0.000 0.911 418 Q CB -0.048 28.642 28.738 -0.079 0.000 0.969 418 Q HN 0.529 nan 8.270 nan 0.000 0.504 419 G N -0.342 108.397 108.800 -0.100 0.000 2.162 419 G HA2 -0.307 3.662 3.960 0.015 0.000 0.260 419 G HA3 -0.307 3.662 3.960 0.015 0.000 0.260 419 G C 0.820 175.693 174.900 -0.046 0.000 0.976 419 G CA 0.399 45.459 45.100 -0.066 0.000 0.655 419 G HN 0.292 nan 8.290 nan 0.000 0.533 420 V N 0.063 119.929 119.914 -0.079 0.000 2.427 420 V HA 0.137 4.267 4.120 0.015 0.000 0.248 420 V C 1.631 177.668 176.094 -0.095 0.000 1.051 420 V CA 1.825 64.091 62.300 -0.057 0.000 1.048 420 V CB -0.155 31.594 31.823 -0.123 0.000 0.666 420 V HN 0.496 nan 8.190 nan 0.000 0.456 421 I N 0.503 120.923 120.570 -0.250 0.000 2.362 421 I HA 0.552 4.731 4.170 0.015 0.000 0.289 421 I C 0.267 176.331 176.117 -0.088 0.000 0.994 421 I CA -0.480 60.647 61.300 -0.288 0.000 1.158 421 I CB 1.437 39.071 38.000 -0.610 0.000 1.315 421 I HN 0.124 nan 8.210 nan 0.000 0.451 422 A N 9.079 131.922 122.820 0.038 0.000 2.351 422 A HA 0.424 4.753 4.320 0.015 0.000 0.257 422 A C -1.349 176.255 177.584 0.032 0.000 1.087 422 A CA -1.206 50.855 52.037 0.041 0.000 0.798 422 A CB -0.118 18.929 19.000 0.078 0.000 1.033 422 A HN 0.615 nan 8.150 nan 0.000 0.488 423 P HA -0.159 nan 4.420 nan 0.000 0.218 423 P C 0.984 178.314 177.300 0.051 0.000 1.146 423 P CA 2.105 65.219 63.100 0.024 0.000 0.813 423 P CB -0.133 31.574 31.700 0.012 0.000 0.778 424 T N -5.248 109.341 114.554 0.059 0.000 3.105 424 T HA 0.130 4.490 4.350 0.015 0.000 0.253 424 T C 0.334 175.087 174.700 0.088 0.000 1.047 424 T CA -0.481 61.660 62.100 0.069 0.000 0.944 424 T CB -0.539 68.359 68.868 0.049 0.000 1.016 424 T HN -0.144 nan 8.240 nan 0.000 0.544 425 D N 3.040 123.510 120.400 0.118 0.000 2.417 425 D HA 0.111 4.760 4.640 0.015 0.000 0.250 425 D C 0.345 176.744 176.300 0.166 0.000 1.166 425 D CA -0.070 54.031 54.000 0.169 0.000 0.881 425 D CB 0.834 41.823 40.800 0.315 0.000 1.164 425 D HN 0.391 nan 8.370 nan 0.000 0.467 426 R N 1.723 122.284 120.500 0.102 0.000 2.345 426 R HA 0.142 4.491 4.340 0.015 0.000 0.331 426 R C -0.773 175.611 176.300 0.140 0.000 1.067 426 R CA 0.176 56.317 56.100 0.069 0.000 0.962 426 R CB 0.001 30.210 30.300 -0.151 0.000 0.987 426 R HN 0.188 nan 8.270 nan 0.000 0.451 427 T N 3.898 118.603 114.554 0.251 0.000 2.829 427 T HA 0.377 4.736 4.350 0.015 0.000 0.280 427 T C -0.931 173.958 174.700 0.316 0.000 0.999 427 T CA -0.616 61.647 62.100 0.272 0.000 0.983 427 T CB 1.869 70.875 68.868 0.230 0.000 0.968 427 T HN 0.290 nan 8.240 nan 0.000 0.446 428 V N 3.488 123.555 119.914 0.256 0.000 2.444 428 V HA 0.430 4.559 4.120 0.015 0.000 0.294 428 V C -0.176 175.996 176.094 0.130 0.000 1.022 428 V CA -0.797 61.656 62.300 0.254 0.000 0.850 428 V CB 1.740 33.718 31.823 0.258 0.000 0.992 428 V HN 0.713 nan 8.190 nan 0.000 0.426 429 V N 5.709 125.681 119.914 0.097 0.000 2.439 429 V HA 0.376 4.506 4.120 0.015 0.000 0.282 429 V C 0.061 176.107 176.094 -0.080 0.000 1.039 429 V CA -0.526 61.767 62.300 -0.011 0.000 0.913 429 V CB 1.936 33.749 31.823 -0.016 0.000 0.983 429 V HN 0.618 nan 8.190 nan 0.000 0.460 430 V N 4.363 124.170 119.914 -0.179 0.000 2.406 430 V HA 0.306 4.435 4.120 0.015 0.000 0.272 430 V C 0.472 176.448 176.094 -0.196 0.000 1.043 430 V CA 0.003 62.162 62.300 -0.235 0.000 0.915 430 V CB 1.556 33.083 31.823 -0.494 0.000 0.988 430 V HN 0.883 nan 8.190 nan 0.000 0.466 431 S N 3.207 118.820 115.700 -0.145 0.000 2.438 431 S HA 0.317 4.796 4.470 0.015 0.000 0.293 431 S C 1.084 175.670 174.600 -0.023 0.000 1.141 431 S CA 0.016 58.164 58.200 -0.086 0.000 1.080 431 S CB 1.128 64.284 63.200 -0.074 0.000 0.978 431 S HN 0.979 nan 8.310 nan 0.000 0.479 432 T N 1.842 116.402 114.554 0.010 0.000 3.040 432 T HA 0.576 4.935 4.350 0.015 0.000 0.250 432 T C 0.334 175.172 174.700 0.229 0.000 1.058 432 T CA 0.192 62.347 62.100 0.092 0.000 0.988 432 T CB 0.150 69.055 68.868 0.060 0.000 0.993 432 T HN 0.779 nan 8.240 nan 0.000 0.519 433 A N 0.739 123.690 122.820 0.219 0.000 2.520 433 A HA 0.552 4.881 4.320 0.015 0.000 0.298 433 A C -0.908 176.849 177.584 0.289 0.000 1.051 433 A CA -0.811 51.402 52.037 0.292 0.000 0.690 433 A CB 0.822 20.070 19.000 0.414 0.000 1.281 433 A HN 0.388 nan 8.150 nan 0.000 0.402 434 H N 1.222 120.416 119.070 0.207 0.000 2.928 434 H HA 0.133 4.697 4.556 0.014 0.000 0.338 434 H C 1.620 177.090 175.328 0.236 0.000 1.047 434 H CA 1.538 57.693 56.048 0.179 0.000 1.435 434 H CB 1.388 31.221 29.762 0.119 0.000 1.428 434 H HN 0.828 nan 8.280 nan 0.000 0.590 435 G N 4.769 113.723 108.800 0.257 0.000 2.462 435 G HA2 -0.195 3.774 3.960 0.015 0.000 0.220 435 G HA3 -0.195 3.774 3.960 0.015 0.000 0.220 435 G C 1.866 177.003 174.900 0.394 0.000 1.121 435 G CA 0.304 45.524 45.100 0.200 0.000 0.758 435 G HN 0.658 nan 8.290 nan 0.000 0.559 436 L N -0.345 121.322 121.223 0.740 0.000 2.353 436 L HA -0.033 4.316 4.340 0.015 0.000 0.220 436 L C 2.583 179.527 176.870 0.123 0.000 1.133 436 L CA 0.902 55.990 54.840 0.414 0.000 0.798 436 L CB -0.100 41.984 42.059 0.041 0.000 0.922 436 L HN 0.201 nan 8.230 nan 0.000 0.445 437 K N -0.586 119.809 120.400 -0.009 0.000 2.487 437 K HA 0.016 4.345 4.320 0.015 0.000 0.192 437 K C 0.115 176.269 176.600 -0.743 0.000 1.027 437 K CA 0.563 56.602 56.287 -0.413 0.000 1.054 437 K CB 0.237 32.359 32.500 -0.629 0.000 0.824 437 K HN 0.198 nan 8.250 nan 0.000 0.510 438 F N -0.033 119.914 119.950 -0.005 0.000 2.841 438 F HA 0.074 4.610 4.527 0.015 0.000 0.358 438 F C 1.607 177.383 175.800 -0.041 0.000 1.261 438 F CA -0.432 57.535 58.000 -0.055 0.000 1.233 438 F CB 0.176 39.099 39.000 -0.129 0.000 1.008 438 F HN -0.068 nan 8.300 nan 0.000 0.507 439 T N -3.104 111.524 114.554 0.123 0.000 2.821 439 T HA -0.234 4.125 4.350 0.015 0.000 0.267 439 T C 1.953 176.729 174.700 0.126 0.000 1.046 439 T CA 1.499 63.699 62.100 0.166 0.000 1.139 439 T CB -0.073 68.903 68.868 0.180 0.000 0.871 439 T HN 0.204 nan 8.240 nan 0.000 0.454 440 Q N 1.650 121.502 119.800 0.087 0.000 2.084 440 Q HA -0.065 4.284 4.340 0.015 0.000 0.202 440 Q C 2.558 178.615 176.000 0.095 0.000 0.978 440 Q CA 2.055 57.904 55.803 0.077 0.000 0.844 440 Q CB -1.042 27.724 28.738 0.048 0.000 0.898 440 Q HN 0.608 nan 8.270 nan 0.000 0.426 441 S N -0.443 115.321 115.700 0.106 0.000 2.359 441 S HA -0.203 4.276 4.470 0.015 0.000 0.224 441 S C 1.736 176.401 174.600 0.108 0.000 1.035 441 S CA 1.637 59.896 58.200 0.099 0.000 1.018 441 S CB -0.155 63.106 63.200 0.102 0.000 0.876 441 S HN 0.459 nan 8.310 nan 0.000 0.448 442 K N 0.355 120.822 120.400 0.112 0.000 2.057 442 K HA 0.010 4.339 4.320 0.015 0.000 0.207 442 K C 2.110 178.889 176.600 0.298 0.000 1.049 442 K CA 1.621 58.016 56.287 0.181 0.000 0.931 442 K CB -0.386 32.207 32.500 0.155 0.000 0.714 442 K HN 0.438 nan 8.250 nan 0.000 0.440 443 I N 1.655 122.352 120.570 0.213 0.000 2.163 443 I HA -0.303 3.876 4.170 0.015 0.000 0.243 443 I C 1.755 177.973 176.117 0.168 0.000 1.085 443 I CA 1.280 62.693 61.300 0.187 0.000 1.347 443 I CB -0.320 37.753 38.000 0.122 0.000 1.044 443 I HN 0.145 nan 8.210 nan 0.000 0.408 444 D N 0.025 120.505 120.400 0.133 0.000 2.104 444 D HA -0.248 4.401 4.640 0.015 0.000 0.194 444 D C 1.933 178.288 176.300 0.091 0.000 0.994 444 D CA 1.463 55.519 54.000 0.093 0.000 0.830 444 D CB -0.489 40.355 40.800 0.074 0.000 0.959 444 D HN 0.361 nan 8.370 nan 0.000 0.452 445 Y N 1.186 121.473 120.300 -0.022 0.000 2.145 445 Y HA -0.222 4.337 4.550 0.016 0.000 0.286 445 Y C 2.276 178.087 175.900 -0.149 0.000 1.145 445 Y CA 1.728 59.760 58.100 -0.113 0.000 1.148 445 Y CB -0.308 38.037 38.460 -0.192 0.000 0.981 445 Y HN 0.152 nan 8.280 nan 0.000 0.507 446 H N -0.866 118.370 119.070 0.276 0.000 2.559 446 H HA 0.044 4.609 4.556 0.016 0.000 0.273 446 H C 1.641 177.001 175.328 0.053 0.000 1.000 446 H CA 1.187 57.343 56.048 0.179 0.000 1.195 446 H CB -0.126 29.756 29.762 0.201 0.000 1.368 446 H HN 0.420 nan 8.280 nan 0.000 0.592 447 S N -0.555 115.207 115.700 0.104 0.000 2.602 447 S HA 0.046 4.525 4.470 0.015 0.000 0.240 447 S C 0.258 174.847 174.600 -0.018 0.000 0.992 447 S CA -0.521 57.708 58.200 0.048 0.000 0.971 447 S CB -0.183 63.051 63.200 0.056 0.000 0.855 447 S HN 0.207 nan 8.310 nan 0.000 0.481 448 N N 1.299 119.946 118.700 -0.088 0.000 2.714 448 N HA -0.188 4.561 4.740 0.015 0.000 0.252 448 N C 0.244 175.700 175.510 -0.090 0.000 1.014 448 N CA 0.783 53.748 53.050 -0.142 0.000 0.735 448 N CB -1.138 37.277 38.487 -0.120 0.000 0.924 448 N HN 0.740 nan 8.380 nan 0.000 0.540 449 A N -0.238 122.544 122.820 -0.064 0.000 2.637 449 A HA 0.411 4.740 4.320 0.015 0.000 0.293 449 A C 0.271 177.839 177.584 -0.028 0.000 1.216 449 A CA -0.330 51.687 52.037 -0.033 0.000 0.956 449 A CB 0.387 19.384 19.000 -0.006 0.000 1.174 449 A HN 0.339 nan 8.150 nan 0.000 0.525 450 I N 3.000 123.540 120.570 -0.050 0.000 2.330 450 I HA 0.239 4.418 4.170 0.015 0.000 0.286 450 I C -1.956 174.136 176.117 -0.041 0.000 1.025 450 I CA -1.944 59.337 61.300 -0.030 0.000 1.197 450 I CB 1.440 39.431 38.000 -0.016 0.000 1.358 450 I HN 0.222 nan 8.210 nan 0.000 0.467 451 P HA 0.060 nan 4.420 nan 0.000 0.264 451 P C -0.396 176.888 177.300 -0.028 0.000 1.183 451 P CA 0.272 63.355 63.100 -0.028 0.000 0.763 451 P CB 0.576 32.266 31.700 -0.018 0.000 0.807 455 C N 1.498 120.552 119.300 -0.410 0.000 4.235 455 C HA -0.164 4.306 4.460 0.015 0.000 0.301 455 C C 2.030 176.657 174.990 -0.605 0.000 1.409 455 C CA 1.142 59.619 59.018 -0.901 0.000 2.024 455 C CB -2.802 24.389 27.740 -0.916 0.000 1.286 455 C HN 0.869 nan 8.230 nan 0.000 0.746 456 R N -0.468 119.768 120.500 -0.440 0.000 2.249 456 R HA -0.113 4.236 4.340 0.015 0.000 0.230 456 R C 0.746 176.740 176.300 -0.509 0.000 1.121 456 R CA 1.944 57.735 56.100 -0.514 0.000 0.997 456 R CB -0.327 29.548 30.300 -0.709 0.000 0.867 456 R HN 0.535 nan 8.270 nan 0.000 0.465 457 F N 1.870 121.888 119.950 0.113 0.000 2.708 457 F HA 0.244 4.781 4.527 0.016 0.000 0.300 457 F C 0.401 176.364 175.800 0.271 0.000 1.118 457 F CA -0.954 57.171 58.000 0.208 0.000 1.307 457 F CB 0.315 39.459 39.000 0.240 0.000 0.986 457 F HN -0.012 nan 8.300 nan 0.000 0.522 458 S N -0.035 115.774 115.700 0.181 0.000 2.568 458 S HA 0.080 4.560 4.470 0.015 0.000 0.282 458 S C 0.221 175.039 174.600 0.363 0.000 1.338 458 S CA -0.421 57.896 58.200 0.196 0.000 1.045 458 S CB 0.906 64.061 63.200 -0.075 0.000 0.873 458 S HN 0.358 nan 8.310 nan 0.000 0.516 459 N N 2.364 121.410 118.700 0.575 0.000 2.723 459 N HA 0.347 5.097 4.740 0.015 0.000 0.290 459 N C -2.656 172.943 175.510 0.150 0.000 1.882 459 N CA -1.761 51.453 53.050 0.274 0.000 0.851 459 N CB 0.577 39.182 38.487 0.197 0.000 1.234 459 N HN 0.540 nan 8.380 nan 0.000 0.491 460 P HA 0.335 nan 4.420 nan 0.000 0.272 460 P C -2.522 174.793 177.300 0.025 0.000 1.230 460 P CA -0.795 62.348 63.100 0.072 0.000 0.788 460 P CB 0.037 31.772 31.700 0.059 0.000 0.949 461 P HA 0.112 nan 4.420 nan 0.000 0.269 461 P C -0.681 176.608 177.300 -0.018 0.000 1.209 461 P CA -0.014 63.075 63.100 -0.018 0.000 0.776 461 P CB 0.337 32.028 31.700 -0.016 0.000 0.876 462 V N 3.564 123.456 119.914 -0.036 0.000 2.370 462 V HA 0.147 4.276 4.120 0.015 0.000 0.279 462 V C 0.233 176.309 176.094 -0.030 0.000 1.029 462 V CA -0.452 61.829 62.300 -0.031 0.000 0.870 462 V CB 1.094 32.890 31.823 -0.045 0.000 0.984 462 V HN 0.516 nan 8.190 nan 0.000 0.451 463 D N 3.029 123.417 120.400 -0.020 0.000 2.350 463 D HA 0.441 5.090 4.640 0.015 0.000 0.249 463 D C -0.454 175.835 176.300 -0.019 0.000 1.119 463 D CA 0.363 54.353 54.000 -0.017 0.000 0.886 463 D CB 2.327 43.120 40.800 -0.012 0.000 1.195 463 D HN 0.345 nan 8.370 nan 0.000 0.437 464 V N 2.187 122.090 119.914 -0.019 0.000 3.012 464 V HA 0.230 4.359 4.120 0.015 0.000 0.307 464 V C -0.951 175.135 176.094 -0.013 0.000 1.166 464 V CA -0.880 61.408 62.300 -0.020 0.000 0.974 464 V CB 2.525 34.330 31.823 -0.030 0.000 1.040 464 V HN 0.378 nan 8.190 nan 0.000 0.428 465 K N 3.021 123.415 120.400 -0.010 0.000 2.154 465 K HA 0.587 4.916 4.320 0.015 0.000 0.264 465 K C 0.359 176.961 176.600 0.003 0.000 1.008 465 K CA 0.156 56.442 56.287 -0.002 0.000 0.937 465 K CB 1.332 33.833 32.500 0.002 0.000 1.002 465 K HN 0.860 nan 8.250 nan 0.000 0.469 466 A N 2.755 125.581 122.820 0.010 0.000 3.004 466 A HA -0.012 4.317 4.320 0.015 0.000 0.252 466 A C -0.485 177.122 177.584 0.038 0.000 1.802 466 A CA 0.250 52.300 52.037 0.021 0.000 1.424 466 A CB -0.906 18.106 19.000 0.020 0.000 1.005 466 A HN 0.659 nan 8.150 nan 0.000 0.631 467 D N -0.839 119.584 120.400 0.038 0.000 2.593 467 D HA 0.368 5.017 4.640 0.015 0.000 0.251 467 D C 0.521 176.870 176.300 0.082 0.000 1.140 467 D CA -0.696 53.345 54.000 0.067 0.000 0.855 467 D CB 0.449 41.277 40.800 0.046 0.000 1.267 467 D HN 0.136 nan 8.370 nan 0.000 0.532 468 F N 3.669 123.621 119.950 0.003 0.000 2.085 468 F HA -0.119 4.417 4.527 0.015 0.000 0.299 468 F C 1.876 177.680 175.800 0.006 0.000 1.096 468 F CA 2.536 60.538 58.000 0.004 0.000 1.227 468 F CB -0.285 38.718 39.000 0.004 0.000 0.983 468 F HN 0.503 nan 8.300 nan 0.000 0.482 469 G N -0.609 108.209 108.800 0.031 0.000 2.421 469 G HA2 -0.196 3.773 3.960 0.015 0.000 0.216 469 G HA3 -0.196 3.773 3.960 0.015 0.000 0.216 469 G C 1.818 176.639 174.900 -0.131 0.000 1.171 469 G CA 0.966 46.025 45.100 -0.069 0.000 0.775 469 G HN 0.674 nan 8.290 nan 0.000 0.543 470 A N 0.212 122.990 122.820 -0.071 0.000 1.858 470 A HA 0.198 4.527 4.320 0.015 0.000 0.216 470 A C 1.717 179.240 177.584 -0.102 0.000 1.190 470 A CA 1.195 53.194 52.037 -0.063 0.000 0.617 470 A CB -0.832 18.150 19.000 -0.030 0.000 0.827 470 A HN 0.266 nan 8.150 nan 0.000 0.443 474 V N 0.869 120.759 119.914 -0.039 0.000 2.358 474 V HA -0.078 4.051 4.120 0.015 0.000 0.246 474 V C 2.529 178.640 176.094 0.029 0.000 1.047 474 V CA 1.211 63.506 62.300 -0.009 0.000 1.035 474 V CB -1.054 30.753 31.823 -0.028 0.000 0.658 474 V HN 0.126 nan 8.190 nan 0.000 0.452 475 L N -0.611 120.616 121.223 0.006 0.000 2.046 475 L HA -0.112 4.237 4.340 0.015 0.000 0.208 475 L C 3.023 179.948 176.870 0.091 0.000 1.077 475 L CA 1.785 56.666 54.840 0.067 0.000 0.747 475 L CB -0.697 41.371 42.059 0.015 0.000 0.896 475 L HN 0.270 nan 8.230 nan 0.000 0.432 476 K N -0.039 120.375 120.400 0.024 0.000 2.044 476 K HA -0.146 4.183 4.320 0.015 0.000 0.210 476 K C 2.268 178.885 176.600 0.029 0.000 1.049 476 K CA 1.677 57.973 56.287 0.015 0.000 0.927 476 K CB -0.530 31.964 32.500 -0.009 0.000 0.713 476 K HN 0.226 nan 8.250 nan 0.000 0.443 477 S N 0.638 116.363 115.700 0.042 0.000 2.353 477 S HA -0.188 4.291 4.470 0.015 0.000 0.222 477 S C 1.827 176.472 174.600 0.074 0.000 1.035 477 S CA 1.421 59.649 58.200 0.047 0.000 1.025 477 S CB -0.585 62.646 63.200 0.051 0.000 0.902 477 S HN 0.345 nan 8.310 nan 0.000 0.440 478 Y N 2.475 122.770 120.300 -0.009 0.000 2.040 478 Y HA -0.158 4.401 4.550 0.015 0.000 0.275 478 Y C 1.801 177.701 175.900 -0.001 0.000 1.171 478 Y CA 1.465 59.564 58.100 -0.001 0.000 1.123 478 Y CB -0.707 37.751 38.460 -0.003 0.000 0.963 478 Y HN 0.149 nan 8.280 nan 0.000 0.493 479 L N 0.543 121.702 121.223 -0.108 0.000 2.642 479 L HA -0.008 4.341 4.340 0.015 0.000 0.236 479 L C 1.549 178.328 176.870 -0.152 0.000 1.169 479 L CA 0.740 55.461 54.840 -0.199 0.000 0.851 479 L CB -1.352 40.685 42.059 -0.037 0.000 0.968 479 L HN 0.585 nan 8.230 nan 0.000 0.453 480 G N 0.785 109.519 108.800 -0.109 0.000 2.393 480 G HA2 -0.323 3.646 3.960 0.015 0.000 0.299 480 G HA3 -0.323 3.646 3.960 0.015 0.000 0.299 480 G C 0.769 175.638 174.900 -0.052 0.000 0.990 480 G CA 0.645 45.701 45.100 -0.074 0.000 1.118 480 G HN 0.569 nan 8.290 nan 0.000 0.513 481 S N -1.122 114.557 115.700 -0.034 0.000 2.710 481 S HA 0.174 4.653 4.470 0.015 0.000 0.224 481 S C 0.667 175.258 174.600 -0.016 0.000 0.948 481 S CA -0.054 58.132 58.200 -0.023 0.000 0.949 481 S CB 0.477 63.669 63.200 -0.014 0.000 0.778 481 S HN 0.603 nan 8.310 nan 0.000 0.498 482 N N 1.235 119.925 118.700 -0.017 0.000 2.456 482 N HA 0.222 4.971 4.740 0.015 0.000 0.288 482 N C 0.392 175.894 175.510 -0.013 0.000 1.059 482 N CA 0.010 53.053 53.050 -0.012 0.000 0.946 482 N CB 1.685 40.167 38.487 -0.009 0.000 1.150 482 N HN 0.078 nan 8.380 nan 0.000 0.479 483 T N 3.384 117.932 114.554 -0.010 0.000 2.942 483 T HA 0.067 4.426 4.350 0.015 0.000 0.265 483 T C 1.843 176.537 174.700 -0.010 0.000 1.062 483 T CA 0.742 62.836 62.100 -0.010 0.000 1.139 483 T CB 0.197 69.061 68.868 -0.008 0.000 0.883 483 T HN 0.447 nan 8.240 nan 0.000 0.468 484 L N 1.166 122.384 121.223 -0.008 0.000 2.102 484 L HA 0.052 4.402 4.340 0.015 0.000 0.202 484 L C 2.572 179.436 176.870 -0.009 0.000 1.076 484 L CA 1.289 56.124 54.840 -0.008 0.000 0.761 484 L CB -0.865 41.190 42.059 -0.005 0.000 0.921 484 L HN 0.311 nan 8.230 nan 0.000 0.444 485 T N -2.520 112.029 114.554 -0.009 0.000 3.244 485 T HA 0.137 4.497 4.350 0.015 0.000 0.254 485 T C 0.915 175.606 174.700 -0.014 0.000 1.024 485 T CA -0.115 61.979 62.100 -0.010 0.000 0.920 485 T CB -0.485 68.379 68.868 -0.007 0.000 1.042 485 T HN 0.287 nan 8.240 nan 0.000 0.572 486 S N 0.000 115.690 115.700 -0.017 0.000 2.498 486 S HA 0.000 4.479 4.470 0.015 0.000 0.327 486 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 486 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 486 S HN 0.000 nan 8.310 nan 0.000 0.517