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 3lyc_1_E DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXGDG NITTENIPVS EYDCLELEGG DATA SEQUENCE GXVVNYTQSD APEGLEIKTD RNIFEKYEFN VENHKLKIRP KKEFRKHTNF DATA SEQUENCE RPTEFXVTAN SRNLKKLAAA GSTHVNINSP LQAEEFEAGL AGSGIIQFHD DATA SEQUENCE TASFTNLKIE IAGSGDFVGH KVYCEELNGD XAGSNTIVLG GTVGIAEFSI DATA SEQUENCE AGSGTVRAFD CTXDELECKI AGSGDIEAFV VNKIKAEIAG SGSVKYKGDP DATA SEQUENCE QDIQKKVXGS GKIEKVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 175.051 174.900 0.251 0.000 0.946 0 G CA 0.000 45.258 45.100 0.263 0.000 0.502 28 D N 0.458 120.883 120.400 0.042 0.000 2.349 28 D HA 0.246 4.886 4.640 -0.000 0.000 0.224 28 D C 1.839 178.147 176.300 0.013 0.000 1.029 28 D CA 0.865 54.882 54.000 0.028 0.000 0.879 28 D CB 0.019 40.827 40.800 0.014 0.000 0.906 28 D HN 1.729 nan 8.370 nan 0.000 0.528 29 G N 0.764 109.570 108.800 0.010 0.000 2.212 29 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.266 29 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.266 29 G C 0.377 175.268 174.900 -0.016 0.000 0.978 29 G CA 0.219 45.319 45.100 -0.000 0.000 0.632 29 G HN 0.592 nan 8.290 nan 0.000 0.537 30 N N 0.943 119.629 118.700 -0.023 0.000 2.739 30 N HA 0.385 5.125 4.740 -0.000 0.000 0.266 30 N C 0.266 175.740 175.510 -0.061 0.000 1.168 30 N CA -0.462 52.565 53.050 -0.038 0.000 1.055 30 N CB -0.388 38.078 38.487 -0.035 0.000 1.393 30 N HN 0.263 nan 8.380 nan 0.000 0.514 31 I N 1.166 121.697 120.570 -0.064 0.000 2.618 31 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 31 I C 1.155 177.200 176.117 -0.120 0.000 1.146 31 I CA 0.360 61.605 61.300 -0.090 0.000 1.425 31 I CB 0.886 38.842 38.000 -0.073 0.000 1.383 31 I HN 0.276 nan 8.210 nan 0.000 0.562 32 T N 4.561 119.010 114.554 -0.175 0.000 2.893 32 T HA 0.612 4.962 4.350 -0.000 0.000 0.291 32 T C -0.545 173.994 174.700 -0.268 0.000 1.028 32 T CA -0.497 61.467 62.100 -0.228 0.000 0.995 32 T CB 0.837 69.520 68.868 -0.308 0.000 1.051 32 T HN 0.583 nan 8.240 nan 0.000 0.470 33 T N 4.789 119.197 114.554 -0.244 0.000 2.809 33 T HA 0.495 4.845 4.350 -0.000 0.000 0.296 33 T C -0.985 173.553 174.700 -0.268 0.000 1.015 33 T CA -0.755 61.209 62.100 -0.226 0.000 0.954 33 T CB 0.821 69.602 68.868 -0.145 0.000 0.950 33 T HN 0.509 nan 8.240 nan 0.000 0.450 34 E N 2.977 122.977 120.200 -0.333 0.000 2.191 34 E HA 0.223 4.573 4.350 -0.000 0.000 0.263 34 E C -0.600 175.881 176.600 -0.199 0.000 0.881 34 E CA -0.610 55.592 56.400 -0.329 0.000 0.757 34 E CB 1.987 31.310 29.700 -0.627 0.000 1.147 34 E HN 0.505 nan 8.360 nan 0.000 0.414 35 N N 4.301 122.925 118.700 -0.127 0.000 2.422 35 N HA 0.141 4.881 4.740 -0.000 0.000 0.264 35 N C -0.728 174.749 175.510 -0.055 0.000 1.063 35 N CA -0.298 52.705 53.050 -0.078 0.000 0.959 35 N CB 0.616 39.074 38.487 -0.050 0.000 1.087 35 N HN 0.361 nan 8.380 nan 0.000 0.483 36 I N 5.069 125.605 120.570 -0.057 0.000 2.312 36 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 36 I C -2.085 174.041 176.117 0.015 0.000 1.008 36 I CA -2.477 58.805 61.300 -0.031 0.000 1.226 36 I CB 0.742 38.678 38.000 -0.106 0.000 1.371 36 I HN 0.290 nan 8.210 nan 0.000 0.468 37 P HA 0.120 nan 4.420 nan 0.000 0.263 37 P C -0.598 176.740 177.300 0.063 0.000 1.195 37 P CA 0.112 63.240 63.100 0.046 0.000 0.762 37 P CB 0.534 32.261 31.700 0.044 0.000 0.799 38 V N 0.570 120.531 119.914 0.079 0.000 2.841 38 V HA 0.756 4.876 4.120 -0.000 0.000 0.310 38 V C 0.031 176.195 176.094 0.117 0.000 1.090 38 V CA -0.908 61.455 62.300 0.105 0.000 0.930 38 V CB 1.763 33.668 31.823 0.137 0.000 1.014 38 V HN 0.541 nan 8.190 nan 0.000 0.425 39 S N 1.636 117.400 115.700 0.106 0.000 2.694 39 S HA 0.519 4.989 4.470 -0.000 0.000 0.278 39 S C 0.096 174.747 174.600 0.085 0.000 1.152 39 S CA -0.461 57.780 58.200 0.068 0.000 1.010 39 S CB 0.962 64.181 63.200 0.032 0.000 1.104 39 S HN 1.102 nan 8.310 nan 0.000 0.547 40 E N 0.410 120.578 120.200 -0.052 0.000 2.452 40 E HA 0.181 4.531 4.350 -0.000 0.000 0.261 40 E C -1.246 175.222 176.600 -0.220 0.000 0.987 40 E CA -0.039 56.255 56.400 -0.176 0.000 0.926 40 E CB 0.115 29.655 29.700 -0.267 0.000 0.934 40 E HN 0.646 nan 8.360 nan 0.000 0.452 41 Y N 1.341 121.544 120.300 -0.162 0.000 2.558 41 Y HA 0.319 4.869 4.550 -0.000 0.000 0.333 41 Y C -1.070 174.864 175.900 0.057 0.000 1.125 41 Y CA -1.104 56.958 58.100 -0.063 0.000 1.039 41 Y CB 1.092 39.554 38.460 0.003 0.000 1.331 41 Y HN 0.383 nan 8.280 nan 0.000 0.456 42 D N 0.658 121.180 120.400 0.203 0.000 2.540 42 D HA 0.203 4.843 4.640 -0.000 0.000 0.229 42 D C -0.672 175.719 176.300 0.150 0.000 1.250 42 D CA 0.012 54.087 54.000 0.124 0.000 0.817 42 D CB 0.163 41.030 40.800 0.111 0.000 1.060 42 D HN 0.613 nan 8.370 nan 0.000 0.508 43 C N 0.899 120.348 119.300 0.249 0.000 2.547 43 C HA 0.779 5.239 4.460 -0.000 0.000 0.313 43 C C -1.608 173.465 174.990 0.139 0.000 1.191 43 C CA -0.903 58.186 59.018 0.119 0.000 1.474 43 C CB 0.485 28.263 27.740 0.063 0.000 2.081 43 C HN 0.357 nan 8.230 nan 0.000 0.476 44 L N 5.462 126.715 121.223 0.051 0.000 2.377 44 L HA 0.599 4.939 4.340 -0.000 0.000 0.270 44 L C -0.556 176.317 176.870 0.005 0.000 0.991 44 L CA 0.361 55.211 54.840 0.016 0.000 0.851 44 L CB 1.219 43.304 42.059 0.044 0.000 1.218 44 L HN 0.770 nan 8.230 nan 0.000 0.420 45 E N 5.891 126.090 120.200 -0.002 0.000 2.129 45 E HA 0.547 4.897 4.350 -0.000 0.000 0.268 45 E C -1.288 175.323 176.600 0.019 0.000 0.900 45 E CA -0.493 55.910 56.400 0.004 0.000 0.755 45 E CB 1.798 31.494 29.700 -0.006 0.000 1.117 45 E HN 0.512 nan 8.360 nan 0.000 0.410 46 L N 2.534 123.772 121.223 0.026 0.000 2.346 46 L HA 0.505 4.845 4.340 -0.000 0.000 0.274 46 L C -0.240 176.643 176.870 0.021 0.000 1.007 46 L CA -0.582 54.280 54.840 0.036 0.000 0.818 46 L CB 1.803 43.881 42.059 0.031 0.000 1.284 46 L HN 0.515 nan 8.230 nan 0.000 0.424 47 E N 1.876 122.100 120.200 0.041 0.000 2.302 47 E HA 0.682 5.032 4.350 -0.000 0.000 0.263 47 E C -0.828 175.819 176.600 0.079 0.000 0.897 47 E CA -0.372 56.045 56.400 0.029 0.000 0.809 47 E CB 1.817 31.517 29.700 -0.000 0.000 1.270 47 E HN 0.773 nan 8.360 nan 0.000 0.410 48 G N 1.818 110.632 108.800 0.023 0.000 2.317 48 G HA2 0.487 4.447 3.960 -0.000 0.000 0.293 48 G HA3 0.487 4.447 3.960 -0.000 0.000 0.293 48 G C -1.054 173.827 174.900 -0.032 0.000 1.287 48 G CA -0.295 44.826 45.100 0.035 0.000 0.850 48 G HN 0.570 nan 8.290 nan 0.000 0.515 49 G N -1.359 107.431 108.800 -0.017 0.000 2.482 49 G HA2 0.862 4.822 3.960 -0.000 0.000 0.317 49 G HA3 0.862 4.822 3.960 -0.000 0.000 0.317 49 G C 0.588 175.485 174.900 -0.005 0.000 1.241 49 G CA 0.786 45.891 45.100 0.007 0.000 0.967 49 G HN 2.280 nan 8.290 nan 0.000 0.482 53 V N 4.657 124.672 119.914 0.169 0.000 2.384 53 V HA 0.558 4.678 4.120 -0.000 0.000 0.287 53 V C -0.237 175.987 176.094 0.216 0.000 1.020 53 V CA -0.611 61.800 62.300 0.186 0.000 0.850 53 V CB 1.975 33.907 31.823 0.180 0.000 0.987 53 V HN 0.842 nan 8.190 nan 0.000 0.436 54 N N 4.128 122.946 118.700 0.197 0.000 2.511 54 N HA 0.330 5.070 4.740 -0.000 0.000 0.249 54 N C -1.225 174.417 175.510 0.220 0.000 0.971 54 N CA -0.267 52.895 53.050 0.186 0.000 0.938 54 N CB 1.920 40.471 38.487 0.106 0.000 1.131 54 N HN 0.766 nan 8.380 nan 0.000 0.505 55 Y N 1.682 122.071 120.300 0.148 0.000 2.409 55 Y HA 0.528 5.078 4.550 -0.000 0.000 0.339 55 Y C -0.167 175.805 175.900 0.120 0.000 1.033 55 Y CA -0.494 57.698 58.100 0.152 0.000 1.094 55 Y CB 1.311 39.888 38.460 0.195 0.000 1.210 55 Y HN 0.405 nan 8.280 nan 0.000 0.456 56 T N 2.954 116.935 114.554 -0.956 0.000 2.909 56 T HA 0.319 4.669 4.350 -0.000 0.000 0.299 56 T C -1.319 172.792 174.700 -0.981 0.000 1.073 56 T CA -1.062 60.612 62.100 -0.710 0.000 0.999 56 T CB 1.767 70.461 68.868 -0.289 0.000 1.098 56 T HN 0.768 nan 8.240 nan 0.000 0.477 57 Q N 1.792 121.335 119.800 -0.429 0.000 2.314 57 Q HA 0.611 4.951 4.340 -0.000 0.000 0.259 57 Q C -0.815 175.119 176.000 -0.110 0.000 0.951 57 Q CA -0.533 55.175 55.803 -0.159 0.000 0.909 57 Q CB 0.868 29.651 28.738 0.076 0.000 1.236 57 Q HN 0.974 nan 8.270 nan 0.000 0.444 58 S N 1.775 117.420 115.700 -0.092 0.000 2.607 58 S HA 0.217 4.687 4.470 -0.000 0.000 0.273 58 S C -0.808 173.766 174.600 -0.043 0.000 1.148 58 S CA -0.990 57.172 58.200 -0.064 0.000 0.833 58 S CB 1.457 64.612 63.200 -0.074 0.000 1.130 58 S HN 0.641 nan 8.310 nan 0.000 0.470 59 D N 1.052 121.433 120.400 -0.032 0.000 2.934 59 D HA 0.585 5.225 4.640 -0.000 0.000 0.237 59 D C -0.023 176.263 176.300 -0.023 0.000 1.158 59 D CA 0.140 54.126 54.000 -0.023 0.000 0.971 59 D CB -0.602 40.187 40.800 -0.018 0.000 1.123 59 D HN 0.860 nan 8.370 nan 0.000 0.467 60 A N 1.336 124.139 122.820 -0.028 0.000 2.566 60 A HA 0.706 5.026 4.320 -0.000 0.000 0.292 60 A C -2.741 174.831 177.584 -0.022 0.000 1.112 60 A CA -1.556 50.468 52.037 -0.023 0.000 0.707 60 A CB 1.093 20.078 19.000 -0.025 0.000 1.302 60 A HN 0.116 nan 8.150 nan 0.000 0.409 61 P HA 0.227 nan 4.420 nan 0.000 0.265 61 P C -0.583 176.720 177.300 0.005 0.000 1.187 61 P CA 0.289 63.387 63.100 -0.003 0.000 0.766 61 P CB 0.272 31.976 31.700 0.006 0.000 0.820 62 E N 0.905 121.112 120.200 0.012 0.000 2.529 62 E HA 0.352 4.702 4.350 -0.000 0.000 0.259 62 E C 0.820 177.491 176.600 0.118 0.000 0.966 62 E CA 1.007 57.445 56.400 0.063 0.000 0.937 62 E CB -0.101 29.660 29.700 0.102 0.000 0.923 62 E HN 0.537 nan 8.360 nan 0.000 0.468 63 G N 1.524 110.414 108.800 0.150 0.000 2.563 63 G HA2 0.640 4.600 3.960 -0.000 0.000 0.302 63 G HA3 0.640 4.600 3.960 -0.000 0.000 0.302 63 G C -1.752 173.238 174.900 0.150 0.000 1.301 63 G CA -0.608 44.561 45.100 0.115 0.000 0.965 63 G HN 0.343 nan 8.290 nan 0.000 0.480 64 L N 0.088 121.365 121.223 0.089 0.000 2.543 64 L HA 0.696 5.036 4.340 -0.000 0.000 0.265 64 L C -0.988 175.885 176.870 0.004 0.000 0.945 64 L CA -0.622 54.258 54.840 0.067 0.000 0.869 64 L CB 2.234 44.325 42.059 0.054 0.000 1.294 64 L HN 0.651 nan 8.230 nan 0.000 0.405 65 E N 4.236 124.437 120.200 0.001 0.000 2.256 65 E HA 0.618 4.968 4.350 -0.000 0.000 0.268 65 E C -1.658 174.913 176.600 -0.050 0.000 0.877 65 E CA -0.728 55.646 56.400 -0.044 0.000 0.757 65 E CB 1.747 31.429 29.700 -0.030 0.000 1.183 65 E HN 0.575 nan 8.360 nan 0.000 0.418 66 I N 3.932 124.428 120.570 -0.123 0.000 2.406 66 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 66 I C -0.477 175.531 176.117 -0.181 0.000 0.999 66 I CA -0.411 60.816 61.300 -0.120 0.000 1.124 66 I CB 1.738 39.634 38.000 -0.174 0.000 1.289 66 I HN 0.341 nan 8.210 nan 0.000 0.441 67 K N 4.716 125.028 120.400 -0.146 0.000 2.572 67 K HA 0.697 5.017 4.320 -0.000 0.000 0.244 67 K C -0.925 175.552 176.600 -0.205 0.000 0.965 67 K CA -0.143 56.044 56.287 -0.167 0.000 0.943 67 K CB 1.143 33.587 32.500 -0.094 0.000 1.154 67 K HN 0.753 nan 8.250 nan 0.000 0.447 68 T N 1.086 115.473 114.554 -0.278 0.000 2.665 68 T HA 0.186 4.536 4.350 -0.000 0.000 0.303 68 T C -1.552 173.026 174.700 -0.203 0.000 1.334 68 T CA -0.720 61.196 62.100 -0.306 0.000 1.011 68 T CB 1.009 69.439 68.868 -0.730 0.000 1.573 68 T HN 0.533 nan 8.240 nan 0.000 0.492 69 D N 1.879 122.193 120.400 -0.144 0.000 2.458 69 D HA 0.097 4.737 4.640 -0.000 0.000 0.243 69 D C 1.027 177.288 176.300 -0.066 0.000 1.146 69 D CA -0.039 53.914 54.000 -0.078 0.000 0.877 69 D CB 1.275 42.059 40.800 -0.026 0.000 1.176 69 D HN 0.370 nan 8.370 nan 0.000 0.461 70 R N 3.283 123.747 120.500 -0.060 0.000 2.103 70 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 70 R C 1.639 177.948 176.300 0.015 0.000 1.142 70 R CA 1.723 57.806 56.100 -0.028 0.000 0.960 70 R CB -0.329 29.944 30.300 -0.046 0.000 0.858 70 R HN 0.548 nan 8.270 nan 0.000 0.439 71 N N 0.090 118.768 118.700 -0.036 0.000 2.459 71 N HA -0.128 4.612 4.740 -0.000 0.000 0.181 71 N C 1.636 177.040 175.510 -0.176 0.000 1.046 71 N CA 1.455 54.444 53.050 -0.101 0.000 0.904 71 N CB -0.241 38.179 38.487 -0.110 0.000 0.964 71 N HN 0.413 nan 8.380 nan 0.000 0.444 72 I N -0.625 119.892 120.570 -0.088 0.000 2.585 72 I HA -0.046 4.124 4.170 -0.000 0.000 0.254 72 I C 1.962 178.098 176.117 0.032 0.000 1.129 72 I CA 0.330 61.598 61.300 -0.054 0.000 1.455 72 I CB -0.251 37.753 38.000 0.008 0.000 1.111 72 I HN -0.092 nan 8.210 nan 0.000 0.433 73 F N 2.444 122.326 119.950 -0.114 0.000 2.126 73 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 73 F C 2.306 178.151 175.800 0.075 0.000 1.096 73 F CA 1.811 59.804 58.000 -0.010 0.000 1.255 73 F CB -0.202 38.752 39.000 -0.076 0.000 0.997 73 F HN 0.031 nan 8.300 nan 0.000 0.479 74 E N -0.143 120.084 120.200 0.045 0.000 2.265 74 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 74 E C 1.351 177.828 176.600 -0.204 0.000 0.996 74 E CA 0.998 57.360 56.400 -0.063 0.000 0.832 74 E CB -0.116 29.566 29.700 -0.029 0.000 0.756 74 E HN 0.486 nan 8.360 nan 0.000 0.491 75 K N -0.418 119.797 120.400 -0.309 0.000 2.397 75 K HA 0.130 4.450 4.320 -0.000 0.000 0.202 75 K C -0.504 175.949 176.600 -0.244 0.000 1.022 75 K CA -0.125 55.828 56.287 -0.556 0.000 1.141 75 K CB 0.553 32.404 32.500 -1.081 0.000 0.857 75 K HN -0.004 nan 8.250 nan 0.000 0.514 76 Y N 1.489 121.595 120.300 -0.323 0.000 2.567 76 Y HA 0.188 4.738 4.550 -0.000 0.000 0.333 76 Y C -0.013 175.501 175.900 -0.644 0.000 1.106 76 Y CA -1.119 56.717 58.100 -0.440 0.000 1.157 76 Y CB 1.494 39.668 38.460 -0.476 0.000 1.277 76 Y HN 0.024 nan 8.280 nan 0.000 0.490 77 E N 0.618 120.416 120.200 -0.671 0.000 2.312 77 E HA 0.574 4.924 4.350 -0.000 0.000 0.267 77 E C -1.961 174.127 176.600 -0.854 0.000 0.894 77 E CA -0.827 55.221 56.400 -0.587 0.000 0.773 77 E CB 1.993 31.548 29.700 -0.242 0.000 1.241 77 E HN 0.419 nan 8.360 nan 0.000 0.432 78 F N 1.045 121.004 119.950 0.015 0.000 2.627 78 F HA 0.373 4.900 4.527 0.000 0.000 0.344 78 F C -0.564 175.236 175.800 0.001 0.000 1.505 78 F CA -0.910 57.106 58.000 0.027 0.000 1.111 78 F CB 0.476 39.501 39.000 0.041 0.000 1.585 78 F HN 0.237 nan 8.300 nan 0.000 0.582 79 N N 0.577 119.332 118.700 0.090 0.000 2.466 79 N HA 0.551 5.291 4.740 -0.000 0.000 0.294 79 N C -0.694 174.836 175.510 0.033 0.000 1.129 79 N CA -0.559 52.529 53.050 0.063 0.000 0.931 79 N CB 2.686 41.193 38.487 0.034 0.000 1.193 79 N HN 0.003 nan 8.380 nan 0.000 0.500 80 V N 0.799 120.735 119.914 0.038 0.000 2.370 80 V HA 0.260 4.380 4.120 -0.000 0.000 0.283 80 V C 0.210 176.338 176.094 0.056 0.000 1.023 80 V CA -0.557 61.765 62.300 0.037 0.000 0.857 80 V CB 1.036 32.892 31.823 0.054 0.000 0.985 80 V HN 0.608 nan 8.190 nan 0.000 0.443 81 E N 4.676 124.912 120.200 0.060 0.000 2.176 81 E HA 0.315 4.665 4.350 -0.000 0.000 0.267 81 E C -0.298 176.361 176.600 0.099 0.000 0.893 81 E CA -0.681 55.759 56.400 0.066 0.000 0.761 81 E CB 0.717 30.440 29.700 0.039 0.000 1.133 81 E HN 0.687 nan 8.360 nan 0.000 0.409 82 N N 4.580 123.354 118.700 0.123 0.000 2.699 82 N HA -0.251 4.489 4.740 -0.000 0.000 0.256 82 N C -0.532 175.135 175.510 0.261 0.000 0.993 82 N CA 1.651 54.795 53.050 0.157 0.000 0.759 82 N CB -1.419 37.110 38.487 0.070 0.000 0.906 82 N HN 0.852 nan 8.380 nan 0.000 0.541 83 H N -3.447 115.671 119.070 0.080 0.000 3.211 83 H HA -0.201 4.355 4.556 -0.000 0.000 0.240 83 H C -0.343 175.073 175.328 0.147 0.000 1.148 83 H CA 1.357 57.479 56.048 0.123 0.000 1.160 83 H CB -0.820 28.995 29.762 0.089 0.000 1.232 83 H HN 0.443 nan 8.280 nan 0.000 0.321 84 K N 1.212 121.724 120.400 0.187 0.000 2.293 84 K HA 0.350 4.670 4.320 -0.000 0.000 0.267 84 K C -0.346 176.281 176.600 0.045 0.000 1.010 84 K CA -0.784 55.571 56.287 0.113 0.000 0.875 84 K CB 2.023 34.563 32.500 0.066 0.000 1.106 84 K HN -0.066 nan 8.250 nan 0.000 0.450 85 L N 3.980 125.182 121.223 -0.034 0.000 2.261 85 L HA 0.208 4.548 4.340 -0.000 0.000 0.289 85 L C -0.921 175.902 176.870 -0.077 0.000 1.059 85 L CA 0.092 54.833 54.840 -0.165 0.000 0.816 85 L CB 0.128 41.830 42.059 -0.595 0.000 1.191 85 L HN 0.423 nan 8.230 nan 0.000 0.431 86 K N 7.104 127.485 120.400 -0.031 0.000 2.367 86 K HA 0.482 4.802 4.320 -0.000 0.000 0.263 86 K C -0.966 175.633 176.600 -0.001 0.000 1.000 86 K CA -0.318 55.961 56.287 -0.014 0.000 0.891 86 K CB 1.373 33.860 32.500 -0.021 0.000 1.117 86 K HN 0.567 nan 8.250 nan 0.000 0.443 87 I N 5.407 126.002 120.570 0.042 0.000 2.307 87 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 87 I C 0.041 176.222 176.117 0.107 0.000 1.021 87 I CA -0.438 60.919 61.300 0.096 0.000 1.224 87 I CB 0.444 38.593 38.000 0.250 0.000 1.376 87 I HN 0.606 nan 8.210 nan 0.000 0.470 88 R N 5.240 125.733 120.500 -0.010 0.000 2.712 88 R HA 0.583 4.923 4.340 -0.000 0.000 0.272 88 R C -3.336 172.535 176.300 -0.715 0.000 1.032 88 R CA -1.894 54.090 56.100 -0.195 0.000 0.874 88 R CB 0.904 31.118 30.300 -0.144 0.000 1.256 88 R HN 0.017 nan 8.270 nan 0.000 0.468 89 P HA 0.076 nan 4.420 nan 0.000 0.271 89 P C -0.845 176.256 177.300 -0.331 0.000 1.218 89 P CA -0.226 62.376 63.100 -0.830 0.000 0.780 89 P CB 0.490 31.897 31.700 -0.489 0.000 0.901 90 K N 1.891 122.203 120.400 -0.146 0.000 2.380 90 K HA -0.047 4.273 4.320 -0.000 0.000 0.267 90 K C 1.399 177.998 176.600 -0.003 0.000 0.990 90 K CA -0.010 56.272 56.287 -0.009 0.000 0.946 90 K CB 0.249 32.843 32.500 0.156 0.000 0.937 90 K HN 0.248 nan 8.250 nan 0.000 0.491 91 K N 2.459 122.823 120.400 -0.059 0.000 2.059 91 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 91 K C 1.718 178.243 176.600 -0.125 0.000 1.050 91 K CA 2.050 58.287 56.287 -0.084 0.000 0.927 91 K CB -0.028 32.422 32.500 -0.084 0.000 0.714 91 K HN 0.673 nan 8.250 nan 0.000 0.447 92 E N -0.569 119.501 120.200 -0.215 0.000 2.333 92 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 92 E C 0.869 177.200 176.600 -0.449 0.000 1.007 92 E CA 1.021 57.197 56.400 -0.374 0.000 0.845 92 E CB -0.264 29.126 29.700 -0.516 0.000 0.766 92 E HN 0.402 nan 8.360 nan 0.000 0.507 93 F N 0.117 120.062 119.950 -0.008 0.000 2.639 93 F HA 0.338 4.865 4.527 -0.000 0.000 0.302 93 F C 2.598 178.401 175.800 0.004 0.000 1.097 93 F CA 0.337 58.389 58.000 0.085 0.000 1.294 93 F CB -0.003 39.036 39.000 0.065 0.000 1.027 93 F HN 0.054 nan 8.300 nan 0.000 0.550 94 R N 0.777 121.294 120.500 0.028 0.000 2.236 94 R HA -0.001 4.339 4.340 -0.000 0.000 0.208 94 R C 1.872 178.129 176.300 -0.071 0.000 1.036 94 R CA 1.342 57.428 56.100 -0.023 0.000 1.001 94 R CB -0.907 29.358 30.300 -0.059 0.000 0.896 94 R HN 0.361 nan 8.270 nan 0.000 0.464 95 K N -0.690 119.595 120.400 -0.191 0.000 2.103 95 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 95 K C 1.399 177.843 176.600 -0.261 0.000 1.052 95 K CA 1.876 57.986 56.287 -0.295 0.000 0.945 95 K CB -0.096 32.117 32.500 -0.479 0.000 0.722 95 K HN 0.749 nan 8.250 nan 0.000 0.443 96 H N -1.132 118.006 119.070 0.113 0.000 2.279 96 H HA 0.157 4.713 4.556 -0.000 0.000 0.327 96 H C 0.526 175.924 175.328 0.118 0.000 1.122 96 H CA 1.160 57.281 56.048 0.122 0.000 1.618 96 H CB -0.134 29.762 29.762 0.224 0.000 1.495 96 H HN 0.016 nan 8.280 nan 0.000 0.592 97 T N 0.617 115.387 114.554 0.359 0.000 6.387 97 T HA -0.190 4.160 4.350 -0.000 0.000 0.290 97 T C 0.837 175.660 174.700 0.205 0.000 1.901 97 T CA 1.002 63.254 62.100 0.253 0.000 3.035 97 T CB -1.522 67.423 68.868 0.128 0.000 1.917 97 T HN 0.719 nan 8.240 nan 0.000 1.121 98 N N 0.308 119.097 118.700 0.149 0.000 2.422 98 N HA 0.065 4.805 4.740 -0.000 0.000 0.181 98 N C 0.188 175.689 175.510 -0.014 0.000 1.080 98 N CA -0.021 53.037 53.050 0.014 0.000 0.893 98 N CB -0.392 38.044 38.487 -0.085 0.000 0.973 98 N HN 0.457 nan 8.380 nan 0.000 0.456 99 F N 1.982 121.987 119.950 0.092 0.000 2.533 99 F HA 0.198 4.725 4.527 0.000 0.000 0.378 99 F C 0.994 176.860 175.800 0.109 0.000 1.070 99 F CA -0.127 57.922 58.000 0.081 0.000 1.172 99 F CB 0.459 39.499 39.000 0.066 0.000 1.085 99 F HN -0.277 nan 8.300 nan 0.000 0.552 100 R N 4.254 124.895 120.500 0.235 0.000 2.562 100 R HA 0.487 4.827 4.340 -0.000 0.000 0.298 100 R C -2.642 173.767 176.300 0.182 0.000 0.961 100 R CA -2.626 53.590 56.100 0.193 0.000 0.881 100 R CB 1.317 31.691 30.300 0.123 0.000 1.159 100 R HN 0.245 nan 8.270 nan 0.000 0.450 101 P HA 0.325 nan 4.420 nan 0.000 0.278 101 P C 0.207 177.575 177.300 0.114 0.000 1.258 101 P CA -0.414 62.781 63.100 0.159 0.000 0.811 101 P CB 0.835 32.668 31.700 0.222 0.000 1.063 102 T N -1.158 113.442 114.554 0.077 0.000 2.896 102 T HA 0.025 4.375 4.350 -0.000 0.000 0.263 102 T C 0.290 175.025 174.700 0.058 0.000 1.050 102 T CA 1.207 63.340 62.100 0.055 0.000 1.140 102 T CB -0.122 68.764 68.868 0.031 0.000 0.877 102 T HN 0.512 nan 8.240 nan 0.000 0.457 103 E N -0.812 119.425 120.200 0.061 0.000 2.408 103 E HA 0.654 5.004 4.350 -0.000 0.000 0.275 103 E C -1.551 175.131 176.600 0.137 0.000 0.935 103 E CA -0.795 55.651 56.400 0.076 0.000 0.775 103 E CB 2.575 32.290 29.700 0.024 0.000 1.277 103 E HN 0.046 nan 8.360 nan 0.000 0.455 107 T N 4.358 118.983 114.554 0.118 0.000 2.770 107 T HA 0.862 5.212 4.350 -0.000 0.000 0.283 107 T C -0.018 174.754 174.700 0.120 0.000 0.988 107 T CA 0.070 62.232 62.100 0.104 0.000 0.957 107 T CB 1.646 70.546 68.868 0.053 0.000 0.930 107 T HN 1.158 nan 8.240 nan 0.000 0.443 108 A N 3.930 126.853 122.820 0.171 0.000 2.556 108 A HA 0.903 5.223 4.320 -0.000 0.000 0.294 108 A C -1.050 176.636 177.584 0.171 0.000 1.091 108 A CA -1.040 51.140 52.037 0.239 0.000 0.704 108 A CB 1.509 20.729 19.000 0.368 0.000 1.300 108 A HN 0.830 nan 8.150 nan 0.000 0.406 109 N N -0.220 118.590 118.700 0.184 0.000 2.331 109 N HA 0.672 5.412 4.740 -0.000 0.000 0.280 109 N C -1.121 174.440 175.510 0.084 0.000 1.155 109 N CA 0.149 53.172 53.050 -0.045 0.000 0.822 109 N CB 2.096 40.515 38.487 -0.113 0.000 1.619 109 N HN 1.112 nan 8.380 nan 0.000 0.476 110 S N 0.462 116.157 115.700 -0.009 0.000 2.625 110 S HA 0.492 4.962 4.470 -0.000 0.000 0.271 110 S C 0.339 174.901 174.600 -0.064 0.000 1.161 110 S CA -0.841 57.267 58.200 -0.154 0.000 0.820 110 S CB 2.599 65.458 63.200 -0.568 0.000 1.137 110 S HN 0.606 nan 8.310 nan 0.000 0.470 111 R N 0.365 120.811 120.500 -0.091 0.000 2.119 111 R HA 0.285 4.625 4.340 -0.000 0.000 0.222 111 R C 0.029 176.341 176.300 0.019 0.000 1.088 111 R CA 0.731 56.813 56.100 -0.030 0.000 0.984 111 R CB -0.061 30.220 30.300 -0.033 0.000 0.884 111 R HN 0.558 nan 8.270 nan 0.000 0.447 112 N N -0.108 118.603 118.700 0.017 0.000 2.284 112 N HA 0.341 5.081 4.740 -0.000 0.000 0.289 112 N C -1.888 173.686 175.510 0.106 0.000 1.179 112 N CA -0.605 52.492 53.050 0.079 0.000 0.774 112 N CB 2.724 41.252 38.487 0.067 0.000 1.548 112 N HN -0.153 nan 8.380 nan 0.000 0.473 113 L N 1.850 123.183 121.223 0.182 0.000 2.580 113 L HA 0.314 4.654 4.340 -0.000 0.000 0.266 113 L C 0.483 177.500 176.870 0.246 0.000 0.955 113 L CA -0.312 54.639 54.840 0.185 0.000 0.886 113 L CB 1.349 43.517 42.059 0.183 0.000 1.263 113 L HN 0.655 nan 8.230 nan 0.000 0.406 114 K N 2.643 123.038 120.400 -0.008 0.000 2.360 114 K HA 0.323 4.643 4.320 -0.000 0.000 0.196 114 K C 0.155 176.316 176.600 -0.733 0.000 1.049 114 K CA -0.212 55.968 56.287 -0.178 0.000 1.049 114 K CB 0.859 33.323 32.500 -0.060 0.000 0.881 114 K HN 0.341 nan 8.250 nan 0.000 0.542 115 K N 1.025 121.030 120.400 -0.659 0.000 2.543 115 K HA 0.372 4.692 4.320 -0.000 0.000 0.255 115 K C -2.202 174.171 176.600 -0.379 0.000 0.934 115 K CA -0.824 55.078 56.287 -0.643 0.000 0.810 115 K CB 2.121 34.438 32.500 -0.304 0.000 1.315 115 K HN 0.139 nan 8.250 nan 0.000 0.433 116 L N 3.322 124.385 121.223 -0.267 0.000 2.491 116 L HA 0.702 5.042 4.340 -0.000 0.000 0.267 116 L C -1.612 175.268 176.870 0.016 0.000 0.971 116 L CA -0.375 54.454 54.840 -0.019 0.000 0.857 116 L CB 1.769 43.934 42.059 0.177 0.000 1.226 116 L HN 0.854 nan 8.230 nan 0.000 0.408 117 A N 4.219 127.042 122.820 0.005 0.000 2.330 117 A HA 0.911 5.231 4.320 -0.000 0.000 0.313 117 A C -0.783 176.813 177.584 0.020 0.000 1.124 117 A CA -0.225 51.817 52.037 0.008 0.000 0.774 117 A CB 1.551 20.542 19.000 -0.016 0.000 1.198 117 A HN 0.808 nan 8.150 nan 0.000 0.465 118 A N 1.683 124.518 122.820 0.025 0.000 2.330 118 A HA 0.840 5.160 4.320 -0.000 0.000 0.313 118 A C -0.128 177.462 177.584 0.009 0.000 1.124 118 A CA 0.075 52.124 52.037 0.020 0.000 0.774 118 A CB 1.125 20.142 19.000 0.030 0.000 1.198 118 A HN 2.208 nan 8.150 nan 0.000 0.465 119 A N 1.750 124.572 122.820 0.003 0.000 2.343 119 A HA 0.936 5.256 4.320 -0.000 0.000 0.316 119 A C 0.632 178.216 177.584 -0.001 0.000 1.104 119 A CA 0.337 52.374 52.037 -0.000 0.000 0.768 119 A CB 0.839 19.837 19.000 -0.003 0.000 1.213 119 A HN 2.816 nan 8.150 nan 0.000 0.456 120 G N 0.683 109.484 108.800 0.002 0.000 2.659 120 G HA2 0.101 4.061 3.960 -0.000 0.000 0.214 120 G HA3 0.101 4.061 3.960 -0.000 0.000 0.214 120 G C -0.160 174.743 174.900 0.006 0.000 1.191 120 G CA -0.029 45.074 45.100 0.005 0.000 1.141 120 G HN 1.560 nan 8.290 nan 0.000 0.581 121 S N 1.287 116.989 115.700 0.004 0.000 2.669 121 S HA 0.747 5.217 4.470 -0.000 0.000 0.315 121 S C -0.086 174.519 174.600 0.007 0.000 1.106 121 S CA 0.396 58.603 58.200 0.012 0.000 1.107 121 S CB 1.296 64.509 63.200 0.022 0.000 0.990 121 S HN 1.565 nan 8.310 nan 0.000 0.471 122 T N 0.056 114.622 114.554 0.020 0.000 2.900 122 T HA 0.569 4.919 4.350 -0.000 0.000 0.303 122 T C -1.301 173.447 174.700 0.080 0.000 1.142 122 T CA -0.762 61.359 62.100 0.035 0.000 1.007 122 T CB 1.590 70.464 68.868 0.010 0.000 1.156 122 T HN 0.577 nan 8.240 nan 0.000 0.490 123 H N 0.906 119.988 119.070 0.019 0.000 2.860 123 H HA 0.646 5.202 4.556 -0.000 0.000 0.312 123 H C -1.331 174.034 175.328 0.062 0.000 0.995 123 H CA -0.638 55.431 56.048 0.035 0.000 1.311 123 H CB 0.935 30.721 29.762 0.040 0.000 1.478 123 H HN 0.600 nan 8.280 nan 0.000 0.508 124 V N 5.740 125.700 119.914 0.076 0.000 2.370 124 V HA 0.231 4.351 4.120 -0.000 0.000 0.279 124 V C -0.279 175.932 176.094 0.196 0.000 1.029 124 V CA -0.822 61.574 62.300 0.159 0.000 0.870 124 V CB 1.101 33.001 31.823 0.127 0.000 0.984 124 V HN 0.815 nan 8.190 nan 0.000 0.451 125 N N 5.191 124.082 118.700 0.319 0.000 2.417 125 N HA 0.442 5.182 4.740 -0.000 0.000 0.274 125 N C -0.883 174.868 175.510 0.403 0.000 0.987 125 N CA -0.564 52.730 53.050 0.408 0.000 0.912 125 N CB 2.296 41.026 38.487 0.404 0.000 1.177 125 N HN 0.383 nan 8.380 nan 0.000 0.490 126 I N 2.692 123.534 120.570 0.455 0.000 2.281 126 I HA 0.139 4.309 4.170 -0.000 0.000 0.293 126 I C 0.839 177.163 176.117 0.345 0.000 1.085 126 I CA -0.317 61.235 61.300 0.419 0.000 1.257 126 I CB -0.024 38.201 38.000 0.375 0.000 1.430 126 I HN 0.237 nan 8.210 nan 0.000 0.489 127 N N 3.695 122.523 118.700 0.212 0.000 2.370 127 N HA 0.004 4.744 4.740 -0.000 0.000 0.198 127 N C 0.475 176.018 175.510 0.054 0.000 1.156 127 N CA 0.058 53.164 53.050 0.094 0.000 0.839 127 N CB 0.558 39.051 38.487 0.009 0.000 0.989 127 N HN 0.668 nan 8.380 nan 0.000 0.468 128 S N -0.998 114.739 115.700 0.062 0.000 2.685 128 S HA 0.668 5.138 4.470 -0.000 0.000 0.282 128 S C -3.151 171.460 174.600 0.018 0.000 1.159 128 S CA -1.455 56.754 58.200 0.016 0.000 0.833 128 S CB 2.216 65.391 63.200 -0.040 0.000 1.151 128 S HN -0.255 nan 8.310 nan 0.000 0.485 129 P HA 0.417 nan 4.420 nan 0.000 0.271 129 P C -1.244 176.014 177.300 -0.071 0.000 1.216 129 P CA -0.295 62.784 63.100 -0.035 0.000 0.776 129 P CB 0.324 32.003 31.700 -0.035 0.000 0.881 130 L N 2.686 123.815 121.223 -0.157 0.000 2.362 130 L HA 0.593 4.933 4.340 -0.000 0.000 0.275 130 L C -0.765 175.922 176.870 -0.305 0.000 0.998 130 L CA -0.320 54.398 54.840 -0.203 0.000 0.820 130 L CB 2.210 44.043 42.059 -0.376 0.000 1.270 130 L HN 0.226 nan 8.230 nan 0.000 0.415 131 Q N 3.689 123.390 119.800 -0.166 0.000 2.323 131 Q HA 0.949 5.289 4.340 -0.000 0.000 0.271 131 Q C -1.589 174.419 176.000 0.014 0.000 1.048 131 Q CA -0.100 55.599 55.803 -0.173 0.000 0.792 131 Q CB 1.896 30.572 28.738 -0.103 0.000 1.280 131 Q HN 1.382 nan 8.270 nan 0.000 0.441 132 A N 2.542 125.422 122.820 0.101 0.000 2.594 132 A HA 0.576 4.896 4.320 -0.000 0.000 0.296 132 A C 0.254 178.020 177.584 0.305 0.000 1.061 132 A CA -0.040 52.163 52.037 0.278 0.000 0.689 132 A CB 1.551 20.839 19.000 0.481 0.000 1.280 132 A HN 0.848 nan 8.150 nan 0.000 0.406 133 E N 0.835 121.159 120.200 0.206 0.000 2.023 133 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 133 E C 0.226 176.949 176.600 0.205 0.000 1.003 133 E CA 2.157 58.657 56.400 0.167 0.000 0.809 133 E CB 0.079 29.841 29.700 0.104 0.000 0.755 133 E HN 0.709 nan 8.360 nan 0.000 0.449 134 E N -1.117 119.190 120.200 0.178 0.000 2.222 134 E HA 0.408 4.758 4.350 -0.000 0.000 0.267 134 E C -1.402 175.280 176.600 0.137 0.000 0.884 134 E CA -0.697 55.776 56.400 0.121 0.000 0.764 134 E CB 1.982 31.707 29.700 0.041 0.000 1.169 134 E HN 0.052 nan 8.360 nan 0.000 0.413 135 F N 1.645 121.505 119.950 -0.150 0.000 2.569 135 F HA 0.282 4.809 4.527 -0.000 0.000 0.312 135 F C -0.986 174.688 175.800 -0.211 0.000 1.109 135 F CA -0.627 57.243 58.000 -0.217 0.000 0.919 135 F CB 1.828 40.524 39.000 -0.506 0.000 1.211 135 F HN 0.377 nan 8.300 nan 0.000 0.446 136 E N 4.320 124.201 120.200 -0.531 0.000 2.185 136 E HA 0.685 5.035 4.350 -0.000 0.000 0.261 136 E C -1.680 174.803 176.600 -0.194 0.000 0.879 136 E CA -0.851 55.396 56.400 -0.256 0.000 0.756 136 E CB 1.397 30.957 29.700 -0.234 0.000 1.152 136 E HN 0.736 nan 8.360 nan 0.000 0.416 137 A N 3.758 126.655 122.820 0.129 0.000 2.273 137 A HA 0.666 4.986 4.320 -0.000 0.000 0.320 137 A C -0.071 177.569 177.584 0.094 0.000 1.358 137 A CA -0.203 51.994 52.037 0.266 0.000 0.910 137 A CB 1.095 20.355 19.000 0.433 0.000 1.159 137 A HN 0.573 nan 8.150 nan 0.000 0.526 138 G N 1.029 109.867 108.800 0.063 0.000 2.470 138 G HA2 0.575 4.535 3.960 -0.000 0.000 0.320 138 G HA3 0.575 4.535 3.960 -0.000 0.000 0.320 138 G C -1.494 173.428 174.900 0.036 0.000 1.245 138 G CA -0.361 44.753 45.100 0.024 0.000 0.935 138 G HN 0.769 nan 8.290 nan 0.000 0.476 139 L N 2.192 123.430 121.223 0.026 0.000 2.439 139 L HA 0.825 5.165 4.340 -0.000 0.000 0.270 139 L C -0.226 176.649 176.870 0.007 0.000 0.972 139 L CA -0.793 54.059 54.840 0.020 0.000 0.836 139 L CB 1.703 43.776 42.059 0.023 0.000 1.255 139 L HN 0.754 nan 8.230 nan 0.000 0.404 140 A N 3.288 126.111 122.820 0.004 0.000 2.331 140 A HA 0.926 5.246 4.320 -0.000 0.000 0.320 140 A C 0.506 178.090 177.584 0.000 0.000 1.138 140 A CA 0.347 52.384 52.037 -0.000 0.000 0.790 140 A CB 1.031 20.029 19.000 -0.004 0.000 1.206 140 A HN 1.717 nan 8.150 nan 0.000 0.470 141 G N 1.073 109.873 108.800 -0.000 0.000 2.964 141 G HA2 0.066 4.026 3.960 -0.000 0.000 0.229 141 G HA3 0.066 4.026 3.960 -0.000 0.000 0.229 141 G C 0.073 174.974 174.900 0.002 0.000 1.395 141 G CA 0.087 45.188 45.100 0.002 0.000 1.060 141 G HN 1.654 nan 8.290 nan 0.000 0.568 142 S N 0.179 115.881 115.700 0.004 0.000 2.570 142 S HA 0.934 5.404 4.470 -0.000 0.000 0.286 142 S C 0.416 175.017 174.600 0.001 0.000 1.099 142 S CA 0.753 58.955 58.200 0.003 0.000 0.913 142 S CB 1.565 64.771 63.200 0.009 0.000 1.085 142 S HN 2.617 nan 8.310 nan 0.000 0.480 143 G N 0.638 109.433 108.800 -0.007 0.000 2.270 143 G HA2 0.262 4.222 3.960 -0.000 0.000 0.268 143 G HA3 0.262 4.222 3.960 -0.000 0.000 0.268 143 G C -1.915 172.940 174.900 -0.076 0.000 1.312 143 G CA -0.305 44.781 45.100 -0.022 0.000 1.050 143 G HN 0.994 nan 8.290 nan 0.000 0.474 144 I N -0.505 119.973 120.570 -0.154 0.000 2.775 144 I HA 0.692 4.862 4.170 -0.000 0.000 0.295 144 I C -1.327 174.619 176.117 -0.284 0.000 1.287 144 I CA -1.260 59.893 61.300 -0.246 0.000 1.029 144 I CB 1.805 39.585 38.000 -0.366 0.000 1.282 144 I HN 0.613 nan 8.210 nan 0.000 0.426 145 I N 6.311 126.722 120.570 -0.266 0.000 2.406 145 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 145 I C -0.775 174.981 176.117 -0.601 0.000 0.999 145 I CA -0.424 60.708 61.300 -0.281 0.000 1.124 145 I CB 1.863 39.796 38.000 -0.112 0.000 1.289 145 I HN 0.547 nan 8.210 nan 0.000 0.441 146 Q N 6.084 125.587 119.800 -0.495 0.000 2.292 146 Q HA 0.436 4.776 4.340 -0.000 0.000 0.270 146 Q C -1.768 174.022 176.000 -0.349 0.000 1.024 146 Q CA -0.672 54.721 55.803 -0.683 0.000 0.768 146 Q CB 1.593 29.914 28.738 -0.695 0.000 1.250 146 Q HN 0.416 nan 8.270 nan 0.000 0.447 147 F N 4.108 123.788 119.950 -0.449 0.000 2.405 147 F HA 0.237 4.764 4.527 0.000 0.000 0.358 147 F C 1.183 176.874 175.800 -0.182 0.000 1.151 147 F CA -0.407 57.485 58.000 -0.180 0.000 1.161 147 F CB 0.340 39.306 39.000 -0.058 0.000 1.245 147 F HN 0.667 nan 8.300 nan 0.000 0.545 148 H N 0.012 119.176 119.070 0.157 0.000 2.495 148 H HA -0.034 4.522 4.556 -0.000 0.000 0.287 148 H C 0.576 175.971 175.328 0.112 0.000 1.033 148 H CA 0.985 57.097 56.048 0.106 0.000 1.307 148 H CB 0.533 30.352 29.762 0.094 0.000 1.401 148 H HN 0.457 nan 8.280 nan 0.000 0.555 149 D N -0.262 120.266 120.400 0.214 0.000 2.712 149 D HA 0.123 4.763 4.640 -0.000 0.000 0.252 149 D C -0.235 176.139 176.300 0.123 0.000 1.123 149 D CA -0.457 53.630 54.000 0.146 0.000 1.109 149 D CB 1.260 42.121 40.800 0.102 0.000 1.313 149 D HN -0.149 nan 8.370 nan 0.000 0.629 150 T N 0.438 115.051 114.554 0.098 0.000 2.908 150 T HA 0.467 4.817 4.350 -0.000 0.000 0.301 150 T C -0.155 174.540 174.700 -0.009 0.000 1.019 150 T CA 0.035 62.201 62.100 0.110 0.000 1.152 150 T CB 0.390 69.302 68.868 0.073 0.000 0.966 150 T HN 0.385 nan 8.240 nan 0.000 0.540 151 A N 3.115 125.926 122.820 -0.014 0.000 2.466 151 A HA 0.601 4.921 4.320 -0.000 0.000 0.291 151 A C -0.020 177.214 177.584 -0.583 0.000 1.234 151 A CA -0.774 51.063 52.037 -0.334 0.000 0.752 151 A CB 1.011 20.012 19.000 0.002 0.000 1.153 151 A HN 0.648 nan 8.150 nan 0.000 0.458 152 S N 1.901 117.084 115.700 -0.861 0.000 2.456 152 S HA 0.856 5.326 4.470 -0.000 0.000 0.316 152 S C -0.845 173.249 174.600 -0.843 0.000 1.089 152 S CA -0.208 57.645 58.200 -0.579 0.000 1.101 152 S CB 0.259 63.315 63.200 -0.241 0.000 0.995 152 S HN 0.509 nan 8.310 nan 0.000 0.468 153 F N -0.521 119.479 119.950 0.084 0.000 2.664 153 F HA 0.483 5.010 4.527 0.000 0.000 0.317 153 F C 1.349 177.193 175.800 0.074 0.000 1.108 153 F CA -1.143 56.904 58.000 0.079 0.000 0.957 153 F CB 0.849 39.908 39.000 0.099 0.000 1.365 153 F HN 0.342 nan 8.300 nan 0.000 0.475 154 T N -0.775 113.943 114.554 0.273 0.000 2.866 154 T HA 0.085 4.435 4.350 -0.000 0.000 0.250 154 T C 0.126 174.917 174.700 0.151 0.000 1.033 154 T CA 0.799 62.998 62.100 0.165 0.000 1.145 154 T CB -0.123 68.811 68.868 0.111 0.000 0.866 154 T HN 0.323 nan 8.240 nan 0.000 0.434 155 N N 1.422 120.207 118.700 0.143 0.000 2.354 155 N HA 0.530 5.270 4.740 -0.000 0.000 0.287 155 N C -1.662 173.848 175.510 -0.001 0.000 1.016 155 N CA -0.531 52.554 53.050 0.060 0.000 0.871 155 N CB 2.424 40.924 38.487 0.022 0.000 1.299 155 N HN 0.104 nan 8.380 nan 0.000 0.482 156 L N 0.681 121.864 121.223 -0.067 0.000 2.341 156 L HA 0.549 4.889 4.340 -0.000 0.000 0.278 156 L C -0.480 176.292 176.870 -0.163 0.000 1.005 156 L CA -0.491 54.224 54.840 -0.207 0.000 0.818 156 L CB 1.466 43.380 42.059 -0.242 0.000 1.259 156 L HN 0.287 nan 8.230 nan 0.000 0.418 157 K N 6.216 126.529 120.400 -0.144 0.000 2.413 157 K HA 0.698 5.018 4.320 -0.000 0.000 0.257 157 K C -1.106 175.414 176.600 -0.134 0.000 0.946 157 K CA -0.249 55.958 56.287 -0.134 0.000 0.823 157 K CB 1.068 33.506 32.500 -0.103 0.000 1.109 157 K HN 0.665 nan 8.250 nan 0.000 0.427 158 I N 3.673 124.133 120.570 -0.183 0.000 2.382 158 I HA 0.396 4.566 4.170 -0.000 0.000 0.286 158 I C -0.011 176.039 176.117 -0.112 0.000 1.002 158 I CA -0.529 60.650 61.300 -0.202 0.000 1.135 158 I CB 1.863 39.618 38.000 -0.409 0.000 1.288 158 I HN 0.620 nan 8.210 nan 0.000 0.448 159 E N 7.755 127.917 120.200 -0.064 0.000 2.182 159 E HA 0.536 4.886 4.350 -0.000 0.000 0.258 159 E C -1.033 175.557 176.600 -0.017 0.000 0.879 159 E CA -0.448 55.929 56.400 -0.038 0.000 0.754 159 E CB 2.217 31.895 29.700 -0.037 0.000 1.162 159 E HN 0.477 nan 8.360 nan 0.000 0.419 160 I N 1.936 122.500 120.570 -0.011 0.000 2.389 160 I HA 0.554 4.724 4.170 -0.000 0.000 0.288 160 I C -0.346 175.769 176.117 -0.004 0.000 0.999 160 I CA -0.895 60.405 61.300 -0.000 0.000 1.129 160 I CB 1.810 39.815 38.000 0.007 0.000 1.288 160 I HN 0.425 nan 8.210 nan 0.000 0.444 161 A N 4.913 127.731 122.820 -0.004 0.000 2.363 161 A HA 0.898 5.218 4.320 -0.000 0.000 0.296 161 A C 0.188 177.770 177.584 -0.004 0.000 1.237 161 A CA 0.153 52.187 52.037 -0.005 0.000 0.773 161 A CB 0.816 19.811 19.000 -0.007 0.000 1.153 161 A HN 1.069 nan 8.150 nan 0.000 0.473 162 G N 0.455 109.253 108.800 -0.004 0.000 2.181 162 G HA2 0.136 4.096 3.960 -0.000 0.000 0.098 162 G HA3 0.136 4.096 3.960 -0.000 0.000 0.098 162 G C 0.230 175.127 174.900 -0.005 0.000 1.237 162 G CA 0.170 45.268 45.100 -0.004 0.000 1.238 162 G HN 1.072 nan 8.290 nan 0.000 0.468 163 S N 1.261 116.959 115.700 -0.004 0.000 2.741 163 S HA 0.550 5.020 4.470 -0.000 0.000 0.247 163 S C 0.696 175.290 174.600 -0.009 0.000 1.050 163 S CA 0.471 58.667 58.200 -0.006 0.000 1.025 163 S CB 0.525 63.723 63.200 -0.003 0.000 0.897 163 S HN 1.191 nan 8.310 nan 0.000 0.508 164 G N 1.047 109.842 108.800 -0.009 0.000 2.539 164 G HA2 0.476 4.436 3.960 -0.000 0.000 0.258 164 G HA3 0.476 4.436 3.960 -0.000 0.000 0.258 164 G C -0.878 174.013 174.900 -0.016 0.000 1.202 164 G CA -0.177 44.914 45.100 -0.014 0.000 0.851 164 G HN 0.195 nan 8.290 nan 0.000 0.556 165 D N -0.775 119.605 120.400 -0.033 0.000 2.527 165 D HA 0.475 5.115 4.640 -0.000 0.000 0.233 165 D C -1.351 174.932 176.300 -0.028 0.000 1.063 165 D CA -0.166 53.813 54.000 -0.035 0.000 0.880 165 D CB 2.520 43.276 40.800 -0.073 0.000 1.457 165 D HN 0.193 nan 8.370 nan 0.000 0.475 166 F N 1.174 121.025 119.950 -0.165 0.000 2.540 166 F HA 0.522 5.049 4.527 -0.000 0.000 0.317 166 F C -1.456 174.188 175.800 -0.260 0.000 1.104 166 F CA -0.524 57.337 58.000 -0.232 0.000 0.913 166 F CB 1.447 40.318 39.000 -0.216 0.000 1.170 166 F HN 0.037 nan 8.300 nan 0.000 0.450 167 V N 4.313 123.556 119.914 -1.119 0.000 2.577 167 V HA 0.781 4.901 4.120 -0.000 0.000 0.303 167 V C -0.280 175.173 176.094 -1.068 0.000 1.042 167 V CA -0.567 61.245 62.300 -0.814 0.000 0.872 167 V CB 1.581 33.033 31.823 -0.618 0.000 0.998 167 V HN 1.055 nan 8.190 nan 0.000 0.423 168 G N 1.933 110.403 108.800 -0.549 0.000 2.770 168 G HA2 0.354 4.314 3.960 -0.000 0.000 0.298 168 G HA3 0.354 4.314 3.960 -0.000 0.000 0.298 168 G C -0.004 174.837 174.900 -0.099 0.000 1.534 168 G CA -0.381 44.574 45.100 -0.242 0.000 1.046 168 G HN 0.722 nan 8.290 nan 0.000 0.548 169 H N 1.180 120.246 119.070 -0.006 0.000 2.524 169 H HA 0.057 4.613 4.556 -0.000 0.000 0.282 169 H C 0.566 175.887 175.328 -0.011 0.000 1.016 169 H CA 0.771 56.821 56.048 0.004 0.000 1.270 169 H CB 0.712 30.479 29.762 0.009 0.000 1.394 169 H HN 0.381 nan 8.280 nan 0.000 0.568 170 K N 1.133 121.589 120.400 0.093 0.000 2.877 170 K HA 0.340 4.660 4.320 -0.000 0.000 0.176 170 K C -1.051 175.461 176.600 -0.147 0.000 1.075 170 K CA -0.168 56.110 56.287 -0.015 0.000 0.939 170 K CB 1.962 34.566 32.500 0.174 0.000 1.237 170 K HN -0.173 nan 8.250 nan 0.000 0.607 171 V N 2.171 121.901 119.914 -0.306 0.000 2.398 171 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 171 V C -1.003 174.820 176.094 -0.452 0.000 1.026 171 V CA -0.709 61.508 62.300 -0.139 0.000 0.868 171 V CB 0.670 32.580 31.823 0.145 0.000 0.982 171 V HN 0.382 nan 8.190 nan 0.000 0.443 172 Y N 4.005 124.371 120.300 0.111 0.000 2.332 172 Y HA 0.681 5.231 4.550 0.000 0.000 0.326 172 Y C 0.179 176.142 175.900 0.105 0.000 0.978 172 Y CA -0.747 57.398 58.100 0.075 0.000 1.205 172 Y CB 1.871 40.338 38.460 0.011 0.000 1.131 172 Y HN 0.869 nan 8.280 nan 0.000 0.462 173 C N 0.157 119.600 119.300 0.238 0.000 3.311 173 C HA 0.500 4.960 4.460 -0.000 0.000 0.325 173 C C 0.691 175.768 174.990 0.145 0.000 1.352 173 C CA -0.815 58.335 59.018 0.221 0.000 1.308 173 C CB 1.966 29.886 27.740 0.298 0.000 1.619 173 C HN 0.733 nan 8.230 nan 0.000 0.469 174 E N 0.791 121.063 120.200 0.119 0.000 2.051 174 E HA 0.065 4.415 4.350 -0.000 0.000 0.189 174 E C 0.126 176.755 176.600 0.048 0.000 0.979 174 E CA 1.196 57.642 56.400 0.077 0.000 0.803 174 E CB 0.148 29.886 29.700 0.065 0.000 0.761 174 E HN 0.834 nan 8.360 nan 0.000 0.451 175 E N 0.177 120.400 120.200 0.038 0.000 2.256 175 E HA 0.509 4.859 4.350 -0.000 0.000 0.268 175 E C -0.955 175.624 176.600 -0.036 0.000 0.877 175 E CA -0.389 56.005 56.400 -0.010 0.000 0.757 175 E CB 2.608 32.297 29.700 -0.019 0.000 1.183 175 E HN -0.070 nan 8.360 nan 0.000 0.418 176 L N 3.252 124.414 121.223 -0.103 0.000 2.381 176 L HA 0.518 4.858 4.340 -0.000 0.000 0.274 176 L C -1.452 175.245 176.870 -0.290 0.000 0.988 176 L CA -0.621 54.118 54.840 -0.169 0.000 0.824 176 L CB 1.426 43.392 42.059 -0.155 0.000 1.263 176 L HN 0.439 nan 8.230 nan 0.000 0.410 177 N N 3.461 122.000 118.700 -0.268 0.000 2.491 177 N HA 0.474 5.214 4.740 -0.000 0.000 0.274 177 N C -0.927 174.424 175.510 -0.265 0.000 1.023 177 N CA -0.258 52.619 53.050 -0.289 0.000 0.902 177 N CB 2.177 40.556 38.487 -0.180 0.000 1.267 177 N HN 0.787 nan 8.380 nan 0.000 0.503 178 G N 2.005 110.622 108.800 -0.305 0.000 2.370 178 G HA2 0.303 4.263 3.960 -0.000 0.000 0.317 178 G HA3 0.303 4.263 3.960 -0.000 0.000 0.317 178 G C -0.644 174.264 174.900 0.013 0.000 1.162 178 G CA -0.318 44.742 45.100 -0.068 0.000 0.922 178 G HN 0.573 nan 8.290 nan 0.000 0.454 182 G N 0.529 109.325 108.800 -0.007 0.000 2.178 182 G HA2 0.388 4.348 3.960 -0.000 0.000 0.147 182 G HA3 0.388 4.348 3.960 -0.000 0.000 0.147 182 G C -0.235 174.659 174.900 -0.010 0.000 1.245 182 G CA 0.079 45.175 45.100 -0.007 0.000 1.275 182 G HN 1.664 nan 8.290 nan 0.000 0.491 183 S N 1.724 117.418 115.700 -0.010 0.000 2.622 183 S HA 0.680 5.150 4.470 -0.000 0.000 0.283 183 S C -0.499 174.091 174.600 -0.016 0.000 1.197 183 S CA -0.546 57.646 58.200 -0.013 0.000 1.146 183 S CB 0.657 63.851 63.200 -0.011 0.000 1.007 183 S HN 0.618 nan 8.310 nan 0.000 0.478 184 N N 0.744 119.431 118.700 -0.021 0.000 2.262 184 N HA 0.681 5.421 4.740 -0.000 0.000 0.295 184 N C -1.290 174.199 175.510 -0.035 0.000 1.161 184 N CA -0.819 52.218 53.050 -0.022 0.000 0.767 184 N CB 1.893 40.372 38.487 -0.014 0.000 1.499 184 N HN 0.225 nan 8.380 nan 0.000 0.476 185 T N 0.943 115.478 114.554 -0.033 0.000 2.886 185 T HA 0.507 4.857 4.350 -0.000 0.000 0.292 185 T C -0.794 173.889 174.700 -0.028 0.000 1.012 185 T CA -0.401 61.669 62.100 -0.049 0.000 0.982 185 T CB 0.753 69.592 68.868 -0.048 0.000 1.018 185 T HN 0.268 nan 8.240 nan 0.000 0.451 186 I N 3.071 123.608 120.570 -0.054 0.000 2.411 186 I HA 0.416 4.586 4.170 -0.000 0.000 0.284 186 I C -0.604 175.500 176.117 -0.022 0.000 1.012 186 I CA -0.979 60.326 61.300 0.009 0.000 1.119 186 I CB 1.719 39.704 38.000 -0.025 0.000 1.261 186 I HN 0.264 nan 8.210 nan 0.000 0.448 187 V N 7.729 127.655 119.914 0.019 0.000 2.394 187 V HA 0.502 4.622 4.120 -0.000 0.000 0.282 187 V C -0.003 176.111 176.094 0.033 0.000 1.031 187 V CA -0.378 61.916 62.300 -0.011 0.000 0.881 187 V CB 1.789 33.583 31.823 -0.049 0.000 0.982 187 V HN 0.507 nan 8.190 nan 0.000 0.451 188 L N 3.606 124.868 121.223 0.064 0.000 2.371 188 L HA 0.967 5.307 4.340 -0.000 0.000 0.262 188 L C 0.188 177.131 176.870 0.121 0.000 1.006 188 L CA -0.391 54.513 54.840 0.106 0.000 0.818 188 L CB 2.614 44.751 42.059 0.130 0.000 1.354 188 L HN 0.790 nan 8.230 nan 0.000 0.415 189 G N -0.103 108.758 108.800 0.102 0.000 2.718 189 G HA2 0.694 4.654 3.960 -0.000 0.000 0.295 189 G HA3 0.694 4.654 3.960 -0.000 0.000 0.295 189 G C -0.624 174.242 174.900 -0.057 0.000 1.421 189 G CA 0.091 45.238 45.100 0.078 0.000 0.902 189 G HN 1.018 nan 8.290 nan 0.000 0.501 190 G N -0.604 108.136 108.800 -0.099 0.000 2.317 190 G HA2 0.398 4.358 3.960 -0.000 0.000 0.196 190 G HA3 0.398 4.358 3.960 -0.000 0.000 0.196 190 G C -0.551 174.279 174.900 -0.116 0.000 1.255 190 G CA 0.190 45.095 45.100 -0.325 0.000 1.243 190 G HN 1.413 nan 8.290 nan 0.000 0.535 191 T N 0.086 114.568 114.554 -0.119 0.000 2.921 191 T HA 0.648 4.998 4.350 -0.000 0.000 0.297 191 T C -0.886 173.874 174.700 0.100 0.000 1.013 191 T CA -0.229 61.929 62.100 0.098 0.000 0.990 191 T CB 2.026 71.041 68.868 0.246 0.000 1.023 191 T HN 1.124 nan 8.240 nan 0.000 0.447 192 V N 2.267 122.241 119.914 0.100 0.000 2.709 192 V HA 0.594 4.714 4.120 -0.000 0.000 0.308 192 V C 1.182 177.326 176.094 0.084 0.000 1.062 192 V CA -0.515 61.839 62.300 0.090 0.000 0.901 192 V CB 2.057 33.922 31.823 0.069 0.000 1.003 192 V HN 1.009 nan 8.190 nan 0.000 0.425 193 G N 4.348 113.191 108.800 0.071 0.000 2.505 193 G HA2 0.071 4.031 3.960 -0.000 0.000 0.214 193 G HA3 0.071 4.031 3.960 -0.000 0.000 0.214 193 G C 0.413 175.334 174.900 0.035 0.000 1.237 193 G CA 0.593 45.726 45.100 0.056 0.000 0.802 193 G HN 0.541 nan 8.290 nan 0.000 0.549 194 I N 0.990 121.565 120.570 0.009 0.000 2.418 194 I HA 0.559 4.729 4.170 -0.000 0.000 0.287 194 I C -0.464 175.612 176.117 -0.069 0.000 1.008 194 I CA -0.774 60.514 61.300 -0.020 0.000 1.104 194 I CB 2.227 40.211 38.000 -0.026 0.000 1.264 194 I HN 0.196 nan 8.210 nan 0.000 0.438 195 A N 6.138 128.902 122.820 -0.092 0.000 2.303 195 A HA 0.692 5.012 4.320 -0.000 0.000 0.320 195 A C -0.580 176.806 177.584 -0.330 0.000 1.192 195 A CA -0.493 51.399 52.037 -0.242 0.000 0.821 195 A CB 0.711 19.628 19.000 -0.139 0.000 1.188 195 A HN 0.744 nan 8.150 nan 0.000 0.492 196 E N 1.442 121.337 120.200 -0.509 0.000 2.199 196 E HA 0.548 4.898 4.350 -0.000 0.000 0.265 196 E C -1.820 174.415 176.600 -0.608 0.000 0.882 196 E CA -0.211 55.956 56.400 -0.388 0.000 0.759 196 E CB 1.966 31.537 29.700 -0.216 0.000 1.148 196 E HN 0.526 nan 8.360 nan 0.000 0.412 197 F N 0.927 120.852 119.950 -0.042 0.000 2.493 197 F HA 0.334 4.861 4.527 -0.000 0.000 0.329 197 F C 0.108 175.883 175.800 -0.041 0.000 1.126 197 F CA -0.682 57.288 58.000 -0.049 0.000 0.937 197 F CB 2.112 41.083 39.000 -0.049 0.000 1.146 197 F HN 0.189 nan 8.300 nan 0.000 0.442 198 S N 4.402 120.175 115.700 0.122 0.000 2.449 198 S HA 0.714 5.184 4.470 -0.000 0.000 0.310 198 S C -0.542 174.093 174.600 0.059 0.000 1.096 198 S CA -0.543 57.695 58.200 0.063 0.000 1.095 198 S CB 0.865 64.076 63.200 0.018 0.000 1.007 198 S HN 0.396 nan 8.310 nan 0.000 0.474 199 I N 2.545 123.138 120.570 0.038 0.000 2.436 199 I HA 0.610 4.780 4.170 -0.000 0.000 0.289 199 I C -0.280 175.841 176.117 0.006 0.000 1.010 199 I CA -0.738 60.573 61.300 0.017 0.000 1.098 199 I CB 1.758 39.760 38.000 0.003 0.000 1.266 199 I HN 0.653 nan 8.210 nan 0.000 0.434 200 A N 4.748 127.568 122.820 0.001 0.000 2.332 200 A HA 0.864 5.184 4.320 -0.000 0.000 0.300 200 A C 0.314 177.895 177.584 -0.005 0.000 1.153 200 A CA 0.240 52.276 52.037 -0.002 0.000 0.764 200 A CB 1.026 20.025 19.000 -0.003 0.000 1.174 200 A HN 1.105 nan 8.150 nan 0.000 0.467 201 G N 1.390 110.186 108.800 -0.006 0.000 2.936 201 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.237 201 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.237 201 G C 0.027 174.920 174.900 -0.011 0.000 1.403 201 G CA 0.013 45.108 45.100 -0.008 0.000 1.011 201 G HN 1.620 nan 8.290 nan 0.000 0.568 202 S N 0.948 116.639 115.700 -0.014 0.000 2.659 202 S HA 0.709 5.179 4.470 -0.000 0.000 0.312 202 S C 0.156 174.740 174.600 -0.027 0.000 1.114 202 S CA 0.214 58.402 58.200 -0.020 0.000 1.063 202 S CB 1.399 64.588 63.200 -0.018 0.000 0.996 202 S HN 1.696 nan 8.310 nan 0.000 0.478 203 G N 1.528 110.306 108.800 -0.036 0.000 2.542 203 G HA2 0.674 4.634 3.960 -0.000 0.000 0.311 203 G HA3 0.674 4.634 3.960 -0.000 0.000 0.311 203 G C -1.106 173.744 174.900 -0.082 0.000 1.298 203 G CA -0.570 44.498 45.100 -0.054 0.000 0.973 203 G HN 0.500 nan 8.290 nan 0.000 0.487 204 T N 0.369 114.861 114.554 -0.103 0.000 2.881 204 T HA 0.562 4.912 4.350 -0.000 0.000 0.290 204 T C -0.772 173.812 174.700 -0.195 0.000 1.000 204 T CA -0.401 61.620 62.100 -0.132 0.000 0.978 204 T CB 1.949 70.760 68.868 -0.095 0.000 0.997 204 T HN 0.400 nan 8.240 nan 0.000 0.443 205 V N 4.130 123.883 119.914 -0.269 0.000 2.483 205 V HA 0.517 4.637 4.120 -0.000 0.000 0.297 205 V C -0.385 175.528 176.094 -0.301 0.000 1.027 205 V CA -0.933 61.146 62.300 -0.367 0.000 0.855 205 V CB 1.667 33.066 31.823 -0.707 0.000 0.995 205 V HN 0.665 nan 8.190 nan 0.000 0.424 206 R N 4.031 124.398 120.500 -0.221 0.000 2.287 206 R HA 0.651 4.991 4.340 -0.000 0.000 0.316 206 R C 0.098 176.318 176.300 -0.134 0.000 1.050 206 R CA -0.191 55.787 56.100 -0.203 0.000 0.983 206 R CB 1.389 31.628 30.300 -0.102 0.000 1.140 206 R HN 0.766 nan 8.270 nan 0.000 0.528 207 A N 2.520 125.230 122.820 -0.182 0.000 2.674 207 A HA 0.232 4.552 4.320 -0.000 0.000 0.286 207 A C 0.331 177.978 177.584 0.106 0.000 0.980 207 A CA -0.359 51.670 52.037 -0.012 0.000 1.028 207 A CB -0.099 18.917 19.000 0.027 0.000 1.199 207 A HN 0.421 nan 8.150 nan 0.000 0.499 208 F N 0.423 120.441 119.950 0.113 0.000 2.293 208 F HA -0.057 4.470 4.527 -0.000 0.000 0.300 208 F C 1.234 177.119 175.800 0.142 0.000 1.086 208 F CA 1.261 59.355 58.000 0.157 0.000 1.375 208 F CB 0.072 39.143 39.000 0.118 0.000 1.045 208 F HN 0.284 nan 8.300 nan 0.000 0.516 209 D N -1.429 119.130 120.400 0.265 0.000 2.340 209 D HA 0.004 4.644 4.640 -0.000 0.000 0.220 209 D C 0.122 176.478 176.300 0.095 0.000 1.039 209 D CA 0.361 54.444 54.000 0.138 0.000 0.866 209 D CB -0.183 40.684 40.800 0.112 0.000 0.913 209 D HN 0.095 nan 8.370 nan 0.000 0.523 210 C N 1.511 120.896 119.300 0.141 0.000 2.271 210 C HA 0.455 4.915 4.460 -0.000 0.000 0.323 210 C C 0.778 175.872 174.990 0.173 0.000 1.245 210 C CA -0.354 58.731 59.018 0.113 0.000 1.548 210 C CB -0.612 27.199 27.740 0.119 0.000 2.214 210 C HN 0.110 nan 8.230 nan 0.000 0.477 214 E N 0.481 120.702 120.200 0.036 0.000 2.272 214 E HA 0.554 4.904 4.350 -0.000 0.000 0.269 214 E C -1.336 175.274 176.600 0.017 0.000 0.877 214 E CA -0.884 55.523 56.400 0.012 0.000 0.755 214 E CB 3.142 32.841 29.700 -0.001 0.000 1.192 214 E HN -0.061 nan 8.360 nan 0.000 0.422 215 L N 2.109 123.340 121.223 0.014 0.000 2.333 215 L HA 0.445 4.785 4.340 -0.000 0.000 0.280 215 L C -1.021 175.865 176.870 0.027 0.000 1.004 215 L CA -0.157 54.710 54.840 0.046 0.000 0.820 215 L CB 1.504 43.607 42.059 0.073 0.000 1.247 215 L HN 0.620 nan 8.230 nan 0.000 0.416 216 E N 4.996 125.213 120.200 0.029 0.000 2.246 216 E HA 0.641 4.991 4.350 -0.000 0.000 0.266 216 E C -1.720 174.915 176.600 0.058 0.000 0.880 216 E CA -0.707 55.703 56.400 0.017 0.000 0.762 216 E CB 1.427 31.114 29.700 -0.021 0.000 1.180 216 E HN 0.869 nan 8.360 nan 0.000 0.416 217 C N 2.165 121.506 119.300 0.069 0.000 2.783 217 C HA 0.713 5.173 4.460 -0.000 0.000 0.312 217 C C -1.064 173.958 174.990 0.053 0.000 1.182 217 C CA -1.055 58.024 59.018 0.101 0.000 1.432 217 C CB 1.043 28.866 27.740 0.140 0.000 1.933 217 C HN 0.711 nan 8.230 nan 0.000 0.473 218 K N 2.567 122.998 120.400 0.051 0.000 2.502 218 K HA 0.690 5.010 4.320 -0.000 0.000 0.254 218 K C -1.308 175.308 176.600 0.027 0.000 0.947 218 K CA -0.281 56.023 56.287 0.028 0.000 0.834 218 K CB 1.768 34.278 32.500 0.016 0.000 1.112 218 K HN 0.715 nan 8.250 nan 0.000 0.427 219 I N 2.150 122.730 120.570 0.017 0.000 2.389 219 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 219 I C -0.385 175.734 176.117 0.004 0.000 0.999 219 I CA -0.785 60.521 61.300 0.009 0.000 1.129 219 I CB 1.934 39.936 38.000 0.004 0.000 1.288 219 I HN 0.608 nan 8.210 nan 0.000 0.444 220 A N 5.112 127.933 122.820 0.002 0.000 2.536 220 A HA 0.842 5.162 4.320 -0.000 0.000 0.329 220 A C 0.340 177.922 177.584 -0.003 0.000 1.321 220 A CA 0.220 52.257 52.037 -0.001 0.000 0.804 220 A CB 0.404 19.404 19.000 -0.001 0.000 1.126 220 A HN 1.056 nan 8.150 nan 0.000 0.480 221 G N 0.643 109.441 108.800 -0.004 0.000 2.214 221 G HA2 0.139 4.099 3.960 -0.000 0.000 0.200 221 G HA3 0.139 4.099 3.960 -0.000 0.000 0.200 221 G C -0.211 174.685 174.900 -0.007 0.000 1.126 221 G CA 0.017 45.114 45.100 -0.006 0.000 1.284 221 G HN 1.250 nan 8.290 nan 0.000 0.493 222 S N 0.330 116.024 115.700 -0.011 0.000 2.502 222 S HA 0.757 5.227 4.470 -0.000 0.000 0.304 222 S C 0.005 174.593 174.600 -0.021 0.000 1.097 222 S CA 0.162 58.354 58.200 -0.014 0.000 1.045 222 S CB 1.619 64.811 63.200 -0.014 0.000 1.019 222 S HN 1.750 nan 8.310 nan 0.000 0.481 223 G N 1.180 109.966 108.800 -0.024 0.000 2.701 223 G HA2 0.569 4.529 3.960 -0.000 0.000 0.300 223 G HA3 0.569 4.529 3.960 -0.000 0.000 0.300 223 G C -2.084 172.789 174.900 -0.046 0.000 1.410 223 G CA -0.455 44.622 45.100 -0.038 0.000 1.014 223 G HN 0.507 nan 8.290 nan 0.000 0.509 224 D N 1.995 122.353 120.400 -0.071 0.000 2.473 224 D HA 0.441 5.081 4.640 -0.000 0.000 0.253 224 D C -0.602 175.620 176.300 -0.129 0.000 1.233 224 D CA -0.282 53.671 54.000 -0.078 0.000 0.908 224 D CB 1.138 41.898 40.800 -0.066 0.000 1.170 224 D HN 0.263 nan 8.370 nan 0.000 0.558 225 I N 2.665 123.157 120.570 -0.130 0.000 2.436 225 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 225 I C -0.103 175.891 176.117 -0.204 0.000 1.010 225 I CA -0.698 60.486 61.300 -0.193 0.000 1.098 225 I CB 2.037 39.940 38.000 -0.162 0.000 1.266 225 I HN 0.151 nan 8.210 nan 0.000 0.434 226 E N 5.310 125.297 120.200 -0.355 0.000 2.199 226 E HA 0.793 5.143 4.350 -0.000 0.000 0.265 226 E C -1.063 175.230 176.600 -0.511 0.000 0.882 226 E CA -0.683 55.330 56.400 -0.645 0.000 0.759 226 E CB 2.609 31.528 29.700 -1.301 0.000 1.148 226 E HN 0.686 nan 8.360 nan 0.000 0.412 227 A N 2.579 125.298 122.820 -0.168 0.000 2.604 227 A HA 0.507 4.827 4.320 -0.000 0.000 0.295 227 A C -1.875 175.941 177.584 0.387 0.000 1.067 227 A CA -0.732 51.377 52.037 0.119 0.000 0.683 227 A CB 0.883 19.951 19.000 0.113 0.000 1.281 227 A HN 0.577 nan 8.150 nan 0.000 0.407 228 F N 2.484 122.604 119.950 0.284 0.000 2.390 228 F HA 0.561 5.088 4.527 -0.000 0.000 0.361 228 F C -0.440 175.470 175.800 0.183 0.000 1.124 228 F CA -0.191 57.966 58.000 0.262 0.000 1.149 228 F CB 0.943 40.069 39.000 0.209 0.000 1.160 228 F HN 0.321 nan 8.300 nan 0.000 0.501 229 V N 7.618 127.495 119.914 -0.061 0.000 2.417 229 V HA 0.198 4.318 4.120 -0.000 0.000 0.291 229 V C 0.527 176.564 176.094 -0.095 0.000 1.024 229 V CA -0.557 61.735 62.300 -0.013 0.000 0.861 229 V CB 1.224 33.001 31.823 -0.077 0.000 0.985 229 V HN 0.730 nan 8.190 nan 0.000 0.436 230 V N 3.185 123.134 119.914 0.059 0.000 2.379 230 V HA -0.023 4.097 4.120 -0.000 0.000 0.243 230 V C 1.507 177.606 176.094 0.007 0.000 1.035 230 V CA 1.565 63.909 62.300 0.073 0.000 1.035 230 V CB -0.251 31.664 31.823 0.154 0.000 0.673 230 V HN 0.911 nan 8.190 nan 0.000 0.457 231 N N -0.766 117.932 118.700 -0.003 0.000 2.612 231 N HA 0.171 4.911 4.740 -0.000 0.000 0.224 231 N C 0.530 176.009 175.510 -0.052 0.000 1.051 231 N CA 0.269 53.307 53.050 -0.019 0.000 0.889 231 N CB 0.996 39.484 38.487 0.003 0.000 1.449 231 N HN 0.347 nan 8.380 nan 0.000 0.442 232 K N 0.701 121.068 120.400 -0.056 0.000 2.513 232 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 232 K C -1.696 174.856 176.600 -0.081 0.000 0.939 232 K CA -0.329 55.917 56.287 -0.067 0.000 0.793 232 K CB 1.663 34.141 32.500 -0.037 0.000 1.241 232 K HN -0.115 nan 8.250 nan 0.000 0.431 233 I N 2.325 122.831 120.570 -0.107 0.000 2.436 233 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 233 I C -0.966 175.116 176.117 -0.058 0.000 1.010 233 I CA -0.919 60.324 61.300 -0.095 0.000 1.098 233 I CB 2.036 39.934 38.000 -0.169 0.000 1.266 233 I HN 0.308 nan 8.210 nan 0.000 0.434 234 K N 4.776 125.159 120.400 -0.029 0.000 2.426 234 K HA 0.897 5.217 4.320 -0.000 0.000 0.254 234 K C -1.309 175.291 176.600 -0.000 0.000 0.936 234 K CA -0.467 55.810 56.287 -0.016 0.000 0.801 234 K CB 1.863 34.354 32.500 -0.015 0.000 1.139 234 K HN 0.760 nan 8.250 nan 0.000 0.424 235 A N 3.517 126.338 122.820 0.002 0.000 2.398 235 A HA 0.698 5.018 4.320 -0.000 0.000 0.301 235 A C -1.047 176.543 177.584 0.009 0.000 1.041 235 A CA -0.710 51.335 52.037 0.012 0.000 0.711 235 A CB 1.161 20.171 19.000 0.016 0.000 1.240 235 A HN 0.812 nan 8.150 nan 0.000 0.420 236 E N 2.030 122.236 120.200 0.011 0.000 2.191 236 E HA 0.527 4.877 4.350 -0.000 0.000 0.263 236 E C -1.349 175.256 176.600 0.009 0.000 0.881 236 E CA -0.275 56.130 56.400 0.007 0.000 0.757 236 E CB 2.058 31.761 29.700 0.005 0.000 1.147 236 E HN 0.587 nan 8.360 nan 0.000 0.414 237 I N 2.003 122.577 120.570 0.007 0.000 2.418 237 I HA 0.417 4.587 4.170 -0.000 0.000 0.287 237 I C -0.462 175.657 176.117 0.003 0.000 1.008 237 I CA -0.792 60.511 61.300 0.005 0.000 1.104 237 I CB 1.828 39.831 38.000 0.006 0.000 1.264 237 I HN 0.479 nan 8.210 nan 0.000 0.438 238 A N 5.123 127.945 122.820 0.002 0.000 2.508 238 A HA 0.844 5.164 4.320 -0.000 0.000 0.336 238 A C 0.427 178.010 177.584 -0.001 0.000 1.360 238 A CA 0.250 52.288 52.037 0.001 0.000 0.841 238 A CB 0.325 19.325 19.000 0.000 0.000 1.136 238 A HN 1.077 nan 8.150 nan 0.000 0.489 239 G N 0.711 109.510 108.800 -0.000 0.000 2.214 239 G HA2 0.106 4.066 3.960 -0.000 0.000 0.200 239 G HA3 0.106 4.066 3.960 -0.000 0.000 0.200 239 G C -0.185 174.715 174.900 -0.001 0.000 1.126 239 G CA 0.007 45.106 45.100 -0.001 0.000 1.284 239 G HN 1.258 nan 8.290 nan 0.000 0.493 240 S N 0.350 116.049 115.700 -0.003 0.000 2.532 240 S HA 0.774 5.244 4.470 -0.000 0.000 0.299 240 S C 0.003 174.600 174.600 -0.005 0.000 1.105 240 S CA 0.158 58.356 58.200 -0.003 0.000 1.018 240 S CB 1.623 64.821 63.200 -0.004 0.000 1.021 240 S HN 1.804 nan 8.310 nan 0.000 0.483 241 G N 0.631 109.429 108.800 -0.002 0.000 2.719 241 G HA2 0.587 4.547 3.960 -0.000 0.000 0.298 241 G HA3 0.587 4.547 3.960 -0.000 0.000 0.298 241 G C -1.450 173.450 174.900 0.000 0.000 1.411 241 G CA -0.515 44.583 45.100 -0.004 0.000 0.991 241 G HN 0.586 nan 8.290 nan 0.000 0.509 242 S N 0.477 116.174 115.700 -0.005 0.000 2.647 242 S HA 0.595 5.065 4.470 -0.000 0.000 0.300 242 S C -0.862 173.739 174.600 0.002 0.000 1.129 242 S CA -0.492 57.709 58.200 0.002 0.000 1.029 242 S CB 1.396 64.594 63.200 -0.003 0.000 1.007 242 S HN 0.700 nan 8.310 nan 0.000 0.484 243 V N 6.381 126.313 119.914 0.030 0.000 2.304 243 V HA 0.445 4.565 4.120 -0.000 0.000 0.278 243 V C -0.346 175.813 176.094 0.109 0.000 1.018 243 V CA -0.676 61.655 62.300 0.051 0.000 0.814 243 V CB 1.110 32.971 31.823 0.063 0.000 1.021 243 V HN 0.782 nan 8.190 nan 0.000 0.440 244 K N 4.873 125.328 120.400 0.091 0.000 2.159 244 K HA 0.690 5.010 4.320 -0.000 0.000 0.266 244 K C -0.953 175.810 176.600 0.273 0.000 0.975 244 K CA -0.554 55.821 56.287 0.147 0.000 0.865 244 K CB 1.711 34.305 32.500 0.155 0.000 1.087 244 K HN 0.716 nan 8.250 nan 0.000 0.446 245 Y N -0.817 119.591 120.300 0.181 0.000 2.581 245 Y HA 0.598 5.148 4.550 -0.000 0.000 0.345 245 Y C -1.150 174.816 175.900 0.110 0.000 1.036 245 Y CA -1.301 56.907 58.100 0.179 0.000 1.042 245 Y CB 1.484 39.967 38.460 0.038 0.000 1.289 245 Y HN 0.259 nan 8.280 nan 0.000 0.471 246 K N 1.706 122.216 120.400 0.184 0.000 2.328 246 K HA 0.756 5.076 4.320 -0.000 0.000 0.246 246 K C -0.473 175.831 176.600 -0.494 0.000 0.955 246 K CA -0.550 55.655 56.287 -0.137 0.000 0.817 246 K CB 2.132 34.600 32.500 -0.053 0.000 1.208 246 K HN 1.259 nan 8.250 nan 0.000 0.432 247 G N 1.146 109.646 108.800 -0.500 0.000 2.483 247 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.521 247 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.521 247 G C -1.551 173.302 174.900 -0.078 0.000 1.278 247 G CA -0.828 43.935 45.100 -0.561 0.000 0.965 247 G HN 0.605 nan 8.290 nan 0.000 0.504 248 D N 1.817 122.182 120.400 -0.059 0.000 2.739 248 D HA 0.327 4.967 4.640 -0.000 0.000 0.335 248 D C -2.436 173.846 176.300 -0.030 0.000 1.216 248 D CA -0.739 53.273 54.000 0.019 0.000 0.808 248 D CB 1.409 42.225 40.800 0.026 0.000 1.121 248 D HN 0.290 nan 8.370 nan 0.000 0.499 249 P HA 0.030 nan 4.420 nan 0.000 0.267 249 P C 0.549 177.787 177.300 -0.103 0.000 1.205 249 P CA -0.012 62.996 63.100 -0.152 0.000 0.765 249 P CB 1.342 32.848 31.700 -0.323 0.000 0.828 250 Q N 0.748 120.510 119.800 -0.064 0.000 2.319 250 Q HA 0.097 4.437 4.340 -0.000 0.000 0.202 250 Q C -0.228 175.747 176.000 -0.042 0.000 0.896 250 Q CA 0.635 56.415 55.803 -0.038 0.000 0.942 250 Q CB 0.349 29.076 28.738 -0.018 0.000 1.083 250 Q HN 0.490 nan 8.270 nan 0.000 0.510 251 D N 0.427 120.789 120.400 -0.064 0.000 2.479 251 D HA 0.364 5.004 4.640 -0.000 0.000 0.246 251 D C -1.194 175.058 176.300 -0.080 0.000 1.336 251 D CA -0.249 53.717 54.000 -0.055 0.000 0.967 251 D CB 0.557 41.332 40.800 -0.041 0.000 1.275 251 D HN -0.058 nan 8.370 nan 0.000 0.577 252 I N 3.015 123.543 120.570 -0.070 0.000 2.447 252 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 252 I C -0.365 175.728 176.117 -0.040 0.000 1.023 252 I CA -0.597 60.657 61.300 -0.077 0.000 1.083 252 I CB 1.868 39.812 38.000 -0.092 0.000 1.245 252 I HN 0.162 nan 8.210 nan 0.000 0.434 253 Q N 6.261 126.041 119.800 -0.033 0.000 2.345 253 Q HA 0.596 4.936 4.340 -0.000 0.000 0.275 253 Q C -1.402 174.591 176.000 -0.011 0.000 1.063 253 Q CA -1.160 54.633 55.803 -0.018 0.000 0.819 253 Q CB 3.768 32.497 28.738 -0.016 0.000 1.356 253 Q HN 0.631 nan 8.270 nan 0.000 0.418 254 K N 0.132 120.530 120.400 -0.004 0.000 2.532 254 K HA 0.645 4.965 4.320 -0.000 0.000 0.265 254 K C -1.449 175.152 176.600 0.002 0.000 0.948 254 K CA -1.088 55.200 56.287 0.001 0.000 0.842 254 K CB 2.300 34.804 32.500 0.006 0.000 1.392 254 K HN 0.284 nan 8.250 nan 0.000 0.436 255 K N 1.888 122.290 120.400 0.002 0.000 2.502 255 K HA 0.467 4.787 4.320 -0.000 0.000 0.254 255 K C -1.113 175.489 176.600 0.003 0.000 0.947 255 K CA -0.868 55.420 56.287 0.002 0.000 0.834 255 K CB 2.213 34.713 32.500 0.001 0.000 1.112 255 K HN 0.400 nan 8.250 nan 0.000 0.427 259 S N -0.191 115.510 115.700 0.003 0.000 2.594 259 S HA 0.760 5.230 4.470 -0.000 0.000 0.296 259 S C -0.344 174.259 174.600 0.005 0.000 1.124 259 S CA 0.037 58.239 58.200 0.004 0.000 1.011 259 S CB 1.602 64.804 63.200 0.003 0.000 1.016 259 S HN 1.554 nan 8.310 nan 0.000 0.485 260 G N 1.792 110.597 108.800 0.008 0.000 2.753 260 G HA2 0.625 4.585 3.960 -0.000 0.000 0.297 260 G HA3 0.625 4.585 3.960 -0.000 0.000 0.297 260 G C -1.793 173.117 174.900 0.017 0.000 1.430 260 G CA -0.672 44.434 45.100 0.011 0.000 1.040 260 G HN 0.535 nan 8.290 nan 0.000 0.530 261 K N 2.543 122.956 120.400 0.022 0.000 2.565 261 K HA 0.540 4.860 4.320 -0.000 0.000 0.249 261 K C -0.833 175.797 176.600 0.049 0.000 0.958 261 K CA -0.768 55.538 56.287 0.031 0.000 0.806 261 K CB 1.536 34.051 32.500 0.025 0.000 1.194 261 K HN 0.427 nan 8.250 nan 0.000 0.434 262 I N 3.224 123.835 120.570 0.068 0.000 2.365 262 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 262 I C -0.205 176.002 176.117 0.151 0.000 1.004 262 I CA -0.270 61.102 61.300 0.121 0.000 1.311 262 I CB 1.452 39.520 38.000 0.113 0.000 1.401 262 I HN 0.664 nan 8.210 nan 0.000 0.491 263 E N 6.546 126.848 120.200 0.171 0.000 2.321 263 E HA 0.265 4.615 4.350 -0.000 0.000 0.278 263 E C -1.386 175.074 176.600 -0.233 0.000 0.902 263 E CA -0.903 55.517 56.400 0.034 0.000 0.758 263 E CB 2.096 31.800 29.700 0.007 0.000 1.213 263 E HN 0.481 nan 8.360 nan 0.000 0.426 264 K N 3.328 123.441 120.400 -0.478 0.000 2.234 264 K HA 0.363 4.683 4.320 -0.000 0.000 0.282 264 K C -0.599 175.764 176.600 -0.395 0.000 1.039 264 K CA -0.558 55.200 56.287 -0.881 0.000 0.928 264 K CB 1.039 33.093 32.500 -0.743 0.000 1.039 264 K HN 0.344 nan 8.250 nan 0.000 0.470 265 V N 0.861 120.572 119.914 -0.339 0.000 2.680 265 V HA 0.488 4.608 4.120 -0.000 0.000 0.309 265 V C -0.273 175.688 176.094 -0.222 0.000 1.052 265 V CA -0.958 61.223 62.300 -0.198 0.000 0.908 265 V CB 1.677 33.440 31.823 -0.099 0.000 1.001 265 V HN 0.740 nan 8.190 nan 0.000 0.431 266 E N 0.000 120.102 120.200 -0.163 0.000 2.725 266 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 266 E CA 0.000 56.315 56.400 -0.142 0.000 0.976 266 E CB 0.000 29.645 29.700 -0.092 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440