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 2q74_1_C DATA FIRST_RESID 5 DATA SEQUENCE DNEPARLRSV AENLAAEAAA FVRGRRAEVF XXXXXXXXXX XXXXXXXXXD DATA SEQUENCE PVTVVDTDTE RLLRDRLAQL RPGDPILGEE GXXXXXXXXX XXXRVTWVLD DATA SEQUENCE PIDGTVNFVY GIPAYAVSIG AQVGGITVAG AVADVAARTV YSAATGLGAH DATA SEQUENCE LTDERGRHVL RCTGVDELSM ALLGTGFGYX XRCREKQAEL LAHVVPLVRD DATA SEQUENCE VRRIGSAALD LCMVAAGRLD AYYEHGVQVW DCAAGALIAA EAGARVLLSX DATA SEQUENCE XXXXXAGLVV VAAAPGIADE LLAALQRFNG LE 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.329 176.300 0.048 0.000 2.045 5 D CA 0.000 54.024 54.000 0.039 0.000 0.868 5 D CB 0.000 40.818 40.800 0.030 0.000 0.688 6 N N 0.508 119.236 118.700 0.047 0.000 2.804 6 N HA -0.062 4.679 4.740 0.002 0.000 0.190 6 N C -1.253 174.271 175.510 0.023 0.000 1.303 6 N CA 0.274 53.351 53.050 0.044 0.000 2.109 6 N CB 0.181 38.688 38.487 0.032 0.000 1.106 6 N HN 0.206 nan 8.380 nan 0.000 0.740 7 E N 0.991 121.207 120.200 0.027 0.000 2.318 7 E HA 0.280 4.631 4.350 0.002 0.000 0.265 7 E C -1.624 174.990 176.600 0.023 0.000 1.069 7 E CA -1.644 54.767 56.400 0.019 0.000 0.893 7 E CB 0.859 30.572 29.700 0.021 0.000 1.076 7 E HN -0.007 nan 8.360 nan 0.000 0.414 8 P HA -0.285 nan 4.420 nan 0.000 0.216 8 P C 1.108 178.433 177.300 0.041 0.000 1.153 8 P CA 1.803 64.913 63.100 0.017 0.000 0.858 8 P CB -0.014 31.693 31.700 0.011 0.000 0.789 9 A N 0.238 123.084 122.820 0.043 0.000 1.908 9 A HA -0.240 4.081 4.320 0.002 0.000 0.218 9 A C 2.630 180.252 177.584 0.063 0.000 1.181 9 A CA 3.015 55.084 52.037 0.053 0.000 0.627 9 A CB -1.618 17.408 19.000 0.044 0.000 0.818 9 A HN 0.229 nan 8.150 nan 0.000 0.445 10 R N -0.879 119.659 120.500 0.063 0.000 2.075 10 R HA 0.065 4.406 4.340 0.002 0.000 0.232 10 R C 1.963 178.337 176.300 0.124 0.000 1.126 10 R CA 1.673 57.820 56.100 0.078 0.000 0.963 10 R CB -1.377 28.965 30.300 0.071 0.000 0.858 10 R HN 0.411 nan 8.270 nan 0.000 0.435 11 L N 1.229 122.530 121.223 0.130 0.000 2.141 11 L HA -0.059 4.282 4.340 0.002 0.000 0.209 11 L C 2.680 179.694 176.870 0.240 0.000 1.094 11 L CA 2.364 57.329 54.840 0.208 0.000 0.763 11 L CB -0.895 41.198 42.059 0.057 0.000 0.908 11 L HN 0.653 nan 8.230 nan 0.000 0.437 12 R N -1.340 119.248 120.500 0.146 0.000 2.119 12 R HA -0.030 4.311 4.340 0.002 0.000 0.222 12 R C 2.170 178.548 176.300 0.130 0.000 1.088 12 R CA 1.310 57.494 56.100 0.139 0.000 0.984 12 R CB -0.303 30.059 30.300 0.104 0.000 0.884 12 R HN 0.070 nan 8.270 nan 0.000 0.447 13 S N 0.947 116.711 115.700 0.106 0.000 2.356 13 S HA -0.131 4.340 4.470 0.002 0.000 0.223 13 S C 2.025 176.664 174.600 0.065 0.000 1.032 13 S CA 1.569 59.813 58.200 0.073 0.000 1.005 13 S CB -0.228 63.004 63.200 0.053 0.000 0.867 13 S HN 0.450 nan 8.310 nan 0.000 0.449 14 V N 0.420 120.385 119.914 0.086 0.000 2.515 14 V HA 0.003 4.124 4.120 0.002 0.000 0.250 14 V C 2.231 178.330 176.094 0.008 0.000 1.058 14 V CA 1.473 63.782 62.300 0.016 0.000 1.064 14 V CB -1.384 30.427 31.823 -0.020 0.000 0.675 14 V HN 0.396 nan 8.190 nan 0.000 0.461 15 A N 0.549 123.464 122.820 0.158 0.000 1.873 15 A HA -0.180 4.141 4.320 0.002 0.000 0.215 15 A C 2.140 179.785 177.584 0.102 0.000 1.186 15 A CA 1.889 54.042 52.037 0.193 0.000 0.616 15 A CB -0.637 18.540 19.000 0.296 0.000 0.823 15 A HN 0.663 nan 8.150 nan 0.000 0.442 16 E N -0.059 120.194 120.200 0.087 0.000 2.051 16 E HA -0.177 4.174 4.350 0.002 0.000 0.192 16 E C 1.867 178.486 176.600 0.033 0.000 0.991 16 E CA 1.226 57.663 56.400 0.061 0.000 0.799 16 E CB -0.184 29.547 29.700 0.052 0.000 0.748 16 E HN 0.532 nan 8.360 nan 0.000 0.449 17 N N 0.691 119.400 118.700 0.015 0.000 2.106 17 N HA -0.115 4.626 4.740 0.002 0.000 0.188 17 N C 1.945 177.444 175.510 -0.019 0.000 1.029 17 N CA 0.864 53.910 53.050 -0.006 0.000 0.848 17 N CB -0.238 38.238 38.487 -0.020 0.000 1.007 17 N HN 0.141 nan 8.380 nan 0.000 0.423 18 L N 0.643 121.842 121.223 -0.039 0.000 2.056 18 L HA -0.081 4.260 4.340 0.002 0.000 0.207 18 L C 2.407 179.269 176.870 -0.013 0.000 1.078 18 L CA 1.051 55.855 54.840 -0.061 0.000 0.749 18 L CB -0.591 41.393 42.059 -0.125 0.000 0.901 18 L HN 0.116 nan 8.230 nan 0.000 0.433 19 A N 0.198 123.032 122.820 0.022 0.000 1.883 19 A HA -0.210 4.111 4.320 0.002 0.000 0.217 19 A C 2.525 180.141 177.584 0.054 0.000 1.186 19 A CA 1.933 54.002 52.037 0.053 0.000 0.624 19 A CB -0.674 18.373 19.000 0.078 0.000 0.822 19 A HN 0.422 nan 8.150 nan 0.000 0.444 20 A N -0.520 122.324 122.820 0.040 0.000 1.873 20 A HA -0.153 4.168 4.320 0.002 0.000 0.215 20 A C 1.945 179.557 177.584 0.046 0.000 1.186 20 A CA 1.620 53.681 52.037 0.039 0.000 0.616 20 A CB -0.571 18.441 19.000 0.021 0.000 0.823 20 A HN 0.625 nan 8.150 nan 0.000 0.442 21 E N -0.351 119.867 120.200 0.030 0.000 2.049 21 E HA -0.200 4.151 4.350 0.002 0.000 0.198 21 E C 2.342 178.987 176.600 0.075 0.000 1.007 21 E CA 1.212 57.633 56.400 0.034 0.000 0.809 21 E CB -0.301 29.392 29.700 -0.011 0.000 0.749 21 E HN 0.603 nan 8.360 nan 0.000 0.450 22 A N 1.179 124.034 122.820 0.058 0.000 1.933 22 A HA -0.103 4.218 4.320 0.002 0.000 0.218 22 A C 2.339 180.032 177.584 0.182 0.000 1.175 22 A CA 1.643 53.739 52.037 0.097 0.000 0.628 22 A CB -0.562 18.465 19.000 0.045 0.000 0.814 22 A HN 0.313 nan 8.150 nan 0.000 0.444 23 A N 0.050 122.956 122.820 0.143 0.000 1.877 23 A HA 0.124 4.445 4.320 0.002 0.000 0.216 23 A C 2.522 180.206 177.584 0.167 0.000 1.186 23 A CA 2.163 54.295 52.037 0.158 0.000 0.620 23 A CB -1.093 17.977 19.000 0.117 0.000 0.822 23 A HN 1.096 nan 8.150 nan 0.000 0.443 24 A N -1.357 121.550 122.820 0.144 0.000 1.940 24 A HA -0.094 4.227 4.320 0.002 0.000 0.219 24 A C 2.068 179.755 177.584 0.171 0.000 1.176 24 A CA 1.729 53.846 52.037 0.134 0.000 0.631 24 A CB -0.695 18.371 19.000 0.109 0.000 0.814 24 A HN 0.701 nan 8.150 nan 0.000 0.446 25 F N 0.391 120.374 119.950 0.055 0.000 2.128 25 F HA -0.098 4.430 4.527 0.002 0.000 0.295 25 F C 2.249 178.099 175.800 0.083 0.000 1.100 25 F CA 1.783 59.814 58.000 0.052 0.000 1.260 25 F CB -0.248 38.770 39.000 0.029 0.000 1.009 25 F HN 0.022 nan 8.300 nan 0.000 0.476 26 V N 0.911 120.950 119.914 0.207 0.000 2.295 26 V HA -0.315 3.806 4.120 0.002 0.000 0.246 26 V C 2.537 178.732 176.094 0.169 0.000 1.049 26 V CA 2.315 64.717 62.300 0.170 0.000 1.024 26 V CB -0.805 31.179 31.823 0.267 0.000 0.648 26 V HN 0.304 nan 8.190 nan 0.000 0.447 27 R N 0.362 120.968 120.500 0.177 0.000 2.091 27 R HA -0.154 4.187 4.340 0.002 0.000 0.238 27 R C 2.263 178.603 176.300 0.065 0.000 1.136 27 R CA 1.999 58.190 56.100 0.151 0.000 0.959 27 R CB -0.812 29.565 30.300 0.129 0.000 0.856 27 R HN 0.532 nan 8.270 nan 0.000 0.437 28 G N -0.045 108.754 108.800 -0.002 0.000 2.394 28 G HA2 -0.186 3.775 3.960 0.002 0.000 0.214 28 G HA3 -0.186 3.775 3.960 0.002 0.000 0.214 28 G C 1.343 176.176 174.900 -0.112 0.000 1.176 28 G CA 0.133 45.196 45.100 -0.061 0.000 0.786 28 G HN 0.146 nan 8.290 nan 0.000 0.533 29 R N 0.257 120.619 120.500 -0.231 0.000 2.092 29 R HA 0.031 4.372 4.340 0.002 0.000 0.231 29 R C 2.492 178.777 176.300 -0.024 0.000 1.119 29 R CA 0.979 56.937 56.100 -0.237 0.000 0.970 29 R CB -0.608 29.424 30.300 -0.447 0.000 0.864 29 R HN 0.387 nan 8.270 nan 0.000 0.440 30 R N 0.457 121.021 120.500 0.107 0.000 2.081 30 R HA -0.098 4.243 4.340 0.002 0.000 0.235 30 R C 2.045 178.444 176.300 0.165 0.000 1.131 30 R CA 1.623 57.853 56.100 0.217 0.000 0.960 30 R CB -0.211 30.147 30.300 0.097 0.000 0.856 30 R HN 0.182 nan 8.270 nan 0.000 0.436 31 A N 0.916 123.779 122.820 0.071 0.000 1.933 31 A HA -0.187 4.134 4.320 0.002 0.000 0.218 31 A C 1.878 179.485 177.584 0.038 0.000 1.175 31 A CA 1.631 53.699 52.037 0.052 0.000 0.628 31 A CB -0.386 18.626 19.000 0.020 0.000 0.814 31 A HN 0.535 nan 8.150 nan 0.000 0.444 32 E N -0.379 119.819 120.200 -0.003 0.000 2.007 32 E HA -0.128 4.223 4.350 0.002 0.000 0.194 32 E C 1.976 178.545 176.600 -0.052 0.000 0.999 32 E CA 1.349 57.730 56.400 -0.032 0.000 0.811 32 E CB -0.407 29.257 29.700 -0.060 0.000 0.762 32 E HN 0.322 nan 8.360 nan 0.000 0.450 33 V N 0.911 120.767 119.914 -0.097 0.000 2.453 33 V HA -0.210 3.911 4.120 0.002 0.000 0.252 33 V C 0.939 176.818 176.094 -0.358 0.000 1.068 33 V CA 1.416 63.571 62.300 -0.242 0.000 1.070 33 V CB -0.452 31.180 31.823 -0.319 0.000 0.664 33 V HN 0.046 nan 8.190 nan 0.000 0.461 55 P HA -0.055 nan 4.420 nan 0.000 0.218 55 P C 1.734 179.025 177.300 -0.016 0.000 1.149 55 P CA 0.953 63.979 63.100 -0.123 0.000 0.817 55 P CB 0.316 31.848 31.700 -0.280 0.000 0.785 56 V N 0.107 120.077 119.914 0.093 0.000 2.591 56 V HA -0.123 3.998 4.120 0.002 0.000 0.249 56 V C 2.238 178.284 176.094 -0.080 0.000 1.053 56 V CA 2.432 64.762 62.300 0.049 0.000 1.068 56 V CB -1.519 30.368 31.823 0.106 0.000 0.689 56 V HN 0.097 nan 8.190 nan 0.000 0.462 57 T N 0.106 114.637 114.554 -0.039 0.000 2.759 57 T HA -0.161 4.190 4.350 0.002 0.000 0.269 57 T C 1.838 176.504 174.700 -0.057 0.000 1.042 57 T CA 1.807 63.878 62.100 -0.050 0.000 1.140 57 T CB -0.188 68.662 68.868 -0.029 0.000 0.864 57 T HN 0.399 nan 8.240 nan 0.000 0.455 58 V N 1.034 120.917 119.914 -0.052 0.000 2.270 58 V HA -0.127 3.994 4.120 0.002 0.000 0.245 58 V C 2.649 178.723 176.094 -0.034 0.000 1.043 58 V CA 1.349 63.623 62.300 -0.043 0.000 1.014 58 V CB -0.698 31.092 31.823 -0.055 0.000 0.645 58 V HN 0.307 nan 8.190 nan 0.000 0.447 59 V N 0.431 120.312 119.914 -0.054 0.000 2.427 59 V HA -0.270 3.851 4.120 0.002 0.000 0.248 59 V C 2.290 178.348 176.094 -0.059 0.000 1.051 59 V CA 2.305 64.578 62.300 -0.046 0.000 1.048 59 V CB -0.720 31.057 31.823 -0.076 0.000 0.666 59 V HN 0.619 nan 8.190 nan 0.000 0.456 60 D N 0.147 120.462 120.400 -0.142 0.000 2.104 60 D HA -0.169 4.472 4.640 0.002 0.000 0.194 60 D C 2.193 178.450 176.300 -0.070 0.000 0.994 60 D CA 2.015 55.935 54.000 -0.132 0.000 0.830 60 D CB -0.093 40.614 40.800 -0.155 0.000 0.959 60 D HN 0.427 nan 8.370 nan 0.000 0.452 61 T N 0.014 114.536 114.554 -0.053 0.000 2.737 61 T HA -0.122 4.229 4.350 0.002 0.000 0.265 61 T C 1.313 176.007 174.700 -0.011 0.000 1.038 61 T CA 1.297 63.372 62.100 -0.042 0.000 1.144 61 T CB -0.376 68.471 68.868 -0.035 0.000 0.866 61 T HN 0.152 nan 8.240 nan 0.000 0.434 62 D N 1.174 121.603 120.400 0.049 0.000 2.104 62 D HA -0.076 4.565 4.640 0.002 0.000 0.194 62 D C 2.323 178.672 176.300 0.081 0.000 0.994 62 D CA 1.349 55.428 54.000 0.132 0.000 0.830 62 D CB -0.575 40.408 40.800 0.304 0.000 0.959 62 D HN 0.340 nan 8.370 nan 0.000 0.452 63 T N 0.432 115.073 114.554 0.145 0.000 2.857 63 T HA -0.133 4.218 4.350 0.002 0.000 0.266 63 T C 1.799 176.445 174.700 -0.091 0.000 1.048 63 T CA 1.239 63.357 62.100 0.029 0.000 1.139 63 T CB -0.056 68.904 68.868 0.153 0.000 0.874 63 T HN 0.138 nan 8.240 nan 0.000 0.455 64 E N 1.580 121.737 120.200 -0.070 0.000 2.058 64 E HA -0.137 4.214 4.350 0.002 0.000 0.194 64 E C 2.298 178.831 176.600 -0.112 0.000 0.997 64 E CA 1.242 57.585 56.400 -0.095 0.000 0.801 64 E CB -0.128 29.513 29.700 -0.099 0.000 0.746 64 E HN 0.334 nan 8.360 nan 0.000 0.450 65 R N -0.054 120.380 120.500 -0.110 0.000 2.081 65 R HA -0.114 4.227 4.340 0.002 0.000 0.235 65 R C 2.607 178.805 176.300 -0.172 0.000 1.131 65 R CA 1.397 57.426 56.100 -0.118 0.000 0.960 65 R CB -0.494 29.751 30.300 -0.091 0.000 0.856 65 R HN 0.379 nan 8.270 nan 0.000 0.436 66 L N 0.891 121.953 121.223 -0.269 0.000 2.013 66 L HA -0.237 4.104 4.340 0.002 0.000 0.212 66 L C 2.128 178.855 176.870 -0.237 0.000 1.073 66 L CA 1.557 56.190 54.840 -0.346 0.000 0.753 66 L CB -0.224 41.458 42.059 -0.629 0.000 0.890 66 L HN 0.293 nan 8.230 nan 0.000 0.432 67 L N -0.709 120.394 121.223 -0.199 0.000 2.056 67 L HA -0.196 4.145 4.340 0.002 0.000 0.207 67 L C 2.839 179.611 176.870 -0.163 0.000 1.078 67 L CA 1.231 55.971 54.840 -0.166 0.000 0.749 67 L CB -0.453 41.532 42.059 -0.123 0.000 0.901 67 L HN 0.226 nan 8.230 nan 0.000 0.433 68 R N -0.139 120.280 120.500 -0.135 0.000 2.081 68 R HA -0.151 4.190 4.340 0.002 0.000 0.235 68 R C 1.934 178.163 176.300 -0.117 0.000 1.131 68 R CA 1.553 57.585 56.100 -0.112 0.000 0.960 68 R CB -0.373 29.875 30.300 -0.086 0.000 0.856 68 R HN 0.373 nan 8.270 nan 0.000 0.436 69 D N 0.143 120.470 120.400 -0.121 0.000 2.097 69 D HA -0.127 4.514 4.640 0.002 0.000 0.195 69 D C 2.016 178.242 176.300 -0.123 0.000 0.989 69 D CA 1.011 54.944 54.000 -0.111 0.000 0.827 69 D CB -0.160 40.572 40.800 -0.112 0.000 0.966 69 D HN 0.048 nan 8.370 nan 0.000 0.456 70 R N 0.354 120.764 120.500 -0.149 0.000 2.120 70 R HA -0.023 4.318 4.340 0.002 0.000 0.234 70 R C 2.532 178.720 176.300 -0.186 0.000 1.123 70 R CA 0.304 56.310 56.100 -0.156 0.000 0.975 70 R CB -0.806 29.393 30.300 -0.168 0.000 0.866 70 R HN 0.311 nan 8.270 nan 0.000 0.446 71 L N 0.097 121.185 121.223 -0.224 0.000 2.156 71 L HA -0.049 4.292 4.340 0.002 0.000 0.208 71 L C 2.519 179.284 176.870 -0.176 0.000 1.095 71 L CA 0.906 55.573 54.840 -0.288 0.000 0.770 71 L CB -0.456 41.386 42.059 -0.363 0.000 0.914 71 L HN 0.123 nan 8.230 nan 0.000 0.439 72 A N 0.160 122.907 122.820 -0.121 0.000 1.933 72 A HA -0.240 4.081 4.320 0.002 0.000 0.218 72 A C 2.185 179.729 177.584 -0.066 0.000 1.175 72 A CA 1.724 53.716 52.037 -0.075 0.000 0.628 72 A CB -0.313 18.650 19.000 -0.063 0.000 0.814 72 A HN 0.615 nan 8.150 nan 0.000 0.444 73 Q N -0.804 118.948 119.800 -0.080 0.000 2.204 73 Q HA 0.217 4.558 4.340 0.002 0.000 0.198 73 Q C 1.874 177.835 176.000 -0.065 0.000 0.946 73 Q CA 0.793 56.557 55.803 -0.064 0.000 0.859 73 Q CB -0.211 28.488 28.738 -0.064 0.000 0.946 73 Q HN 0.574 nan 8.270 nan 0.000 0.474 74 L N -0.159 121.006 121.223 -0.096 0.000 2.202 74 L HA 0.110 4.451 4.340 0.002 0.000 0.205 74 L C 0.720 177.549 176.870 -0.067 0.000 1.083 74 L CA 0.327 55.113 54.840 -0.091 0.000 0.790 74 L CB 0.389 42.366 42.059 -0.137 0.000 0.942 74 L HN 0.025 nan 8.230 nan 0.000 0.452 75 R N -0.548 119.899 120.500 -0.088 0.000 2.681 75 R HA 0.259 4.600 4.340 0.002 0.000 0.277 75 R C -1.989 174.318 176.300 0.012 0.000 1.563 75 R CA -2.159 53.936 56.100 -0.008 0.000 1.673 75 R CB 0.157 30.466 30.300 0.014 0.000 1.258 75 R HN -0.072 nan 8.270 nan 0.000 0.650 76 P HA -0.198 nan 4.420 nan 0.000 0.216 76 P C 1.147 178.463 177.300 0.027 0.000 1.167 76 P CA 1.854 64.959 63.100 0.008 0.000 0.933 76 P CB 0.264 31.969 31.700 0.009 0.000 0.793 77 G N -2.051 106.777 108.800 0.046 0.000 3.233 77 G HA2 0.006 3.967 3.960 0.002 0.000 0.227 77 G HA3 0.006 3.967 3.960 0.002 0.000 0.227 77 G C -0.368 174.578 174.900 0.077 0.000 1.175 77 G CA -0.064 45.066 45.100 0.050 0.000 0.781 77 G HN 0.196 nan 8.290 nan 0.000 0.542 78 D N 1.455 121.927 120.400 0.120 0.000 2.308 78 D HA 0.368 5.009 4.640 0.002 0.000 0.251 78 D C -2.152 174.259 176.300 0.184 0.000 1.127 78 D CA -1.161 52.957 54.000 0.196 0.000 0.876 78 D CB 1.513 42.558 40.800 0.407 0.000 1.176 78 D HN 0.030 nan 8.370 nan 0.000 0.446 79 P HA 0.130 nan 4.420 nan 0.000 0.269 79 P C -0.598 176.809 177.300 0.178 0.000 1.209 79 P CA -0.136 63.036 63.100 0.119 0.000 0.776 79 P CB 0.591 32.335 31.700 0.074 0.000 0.876 80 I N 3.369 124.017 120.570 0.130 0.000 2.439 80 I HA 0.202 4.373 4.170 0.002 0.000 0.283 80 I C -0.425 175.746 176.117 0.089 0.000 1.023 80 I CA -0.915 60.467 61.300 0.137 0.000 1.100 80 I CB 1.055 39.104 38.000 0.082 0.000 1.238 80 I HN 0.220 nan 8.210 nan 0.000 0.445 81 L N 7.004 128.292 121.223 0.108 0.000 2.270 81 L HA 0.722 5.063 4.340 0.002 0.000 0.286 81 L C 0.460 177.366 176.870 0.059 0.000 1.059 81 L CA 0.275 55.173 54.840 0.097 0.000 0.839 81 L CB 0.619 42.767 42.059 0.148 0.000 1.221 81 L HN 0.646 nan 8.230 nan 0.000 0.431 82 G N 2.598 111.365 108.800 -0.055 0.000 2.535 82 G HA2 0.164 4.125 3.960 0.002 0.000 0.303 82 G HA3 0.164 4.125 3.960 0.002 0.000 0.303 82 G C 0.293 174.851 174.900 -0.571 0.000 1.237 82 G CA -0.384 44.589 45.100 -0.211 0.000 0.986 82 G HN 0.683 nan 8.290 nan 0.000 0.494 83 E N -0.503 119.171 120.200 -0.878 0.000 2.463 83 E HA -0.107 4.244 4.350 0.002 0.000 0.201 83 E C 0.432 176.574 176.600 -0.763 0.000 1.045 83 E CA 1.001 56.523 56.400 -1.462 0.000 0.872 83 E CB 0.067 29.170 29.700 -0.995 0.000 0.797 83 E HN 0.662 nan 8.360 nan 0.000 0.538 84 E N -1.146 118.794 120.200 -0.433 0.000 4.139 84 E HA 0.418 4.769 4.350 0.002 0.000 0.227 84 E C -0.058 176.464 176.600 -0.131 0.000 1.187 84 E CA -0.247 56.023 56.400 -0.217 0.000 1.324 84 E CB 0.824 30.427 29.700 -0.162 0.000 1.207 84 E HN 0.152 nan 8.360 nan 0.000 0.422 99 V N 2.656 122.537 119.914 -0.055 0.000 2.834 99 V HA 0.470 4.591 4.120 0.002 0.000 0.301 99 V C -0.006 175.984 176.094 -0.172 0.000 1.066 99 V CA 0.086 62.285 62.300 -0.169 0.000 1.052 99 V CB 1.800 33.462 31.823 -0.269 0.000 1.021 99 V HN 0.791 nan 8.190 nan 0.000 0.480 100 T N 3.085 117.475 114.554 -0.274 0.000 2.841 100 T HA 0.383 4.734 4.350 0.002 0.000 0.285 100 T C -1.079 173.449 174.700 -0.287 0.000 0.991 100 T CA -0.234 61.770 62.100 -0.161 0.000 0.966 100 T CB 0.710 69.545 68.868 -0.055 0.000 0.962 100 T HN 0.559 nan 8.240 nan 0.000 0.438 101 W N 3.106 124.421 121.300 0.025 0.000 2.332 101 W HA 0.539 5.199 4.660 0.000 0.000 0.306 101 W C -0.415 176.129 176.519 0.041 0.000 1.149 101 W CA -0.716 56.646 57.345 0.028 0.000 1.271 101 W CB 0.609 30.077 29.460 0.014 0.000 1.243 101 W HN 0.283 nan 8.180 nan 0.000 0.459 102 V N 6.484 126.529 119.914 0.218 0.000 2.394 102 V HA 0.560 4.681 4.120 0.002 0.000 0.282 102 V C 0.204 176.434 176.094 0.227 0.000 1.031 102 V CA -0.998 61.425 62.300 0.206 0.000 0.881 102 V CB 0.603 32.529 31.823 0.172 0.000 0.982 102 V HN 0.434 nan 8.190 nan 0.000 0.451 103 L N 1.335 122.671 121.223 0.189 0.000 2.465 103 L HA 0.838 5.179 4.340 0.002 0.000 0.257 103 L C -1.768 175.120 176.870 0.031 0.000 0.988 103 L CA -0.607 54.313 54.840 0.134 0.000 0.827 103 L CB 2.769 44.887 42.059 0.099 0.000 1.397 103 L HN 0.473 nan 8.230 nan 0.000 0.410 104 D N 2.218 122.657 120.400 0.066 0.000 2.542 104 D HA 0.459 5.100 4.640 0.002 0.000 0.252 104 D C -2.213 174.100 176.300 0.021 0.000 1.222 104 D CA -1.766 52.238 54.000 0.007 0.000 0.895 104 D CB 2.893 43.794 40.800 0.169 0.000 1.207 104 D HN 0.274 nan 8.370 nan 0.000 0.558 105 P HA 0.063 nan 4.420 nan 0.000 0.217 105 P C 0.059 177.367 177.300 0.013 0.000 1.150 105 P CA 0.986 64.082 63.100 -0.007 0.000 0.832 105 P CB 0.377 32.050 31.700 -0.045 0.000 0.787 106 I N -0.919 119.640 120.570 -0.019 0.000 2.595 106 I HA 0.209 4.380 4.170 0.002 0.000 0.276 106 I C -0.713 175.433 176.117 0.048 0.000 1.109 106 I CA -0.805 60.487 61.300 -0.014 0.000 1.084 106 I CB 1.450 39.309 38.000 -0.234 0.000 1.206 106 I HN -0.250 nan 8.210 nan 0.000 0.486 107 D N 5.381 125.853 120.400 0.121 0.000 2.316 107 D HA 0.503 5.144 4.640 0.002 0.000 0.245 107 D C 0.702 177.103 176.300 0.168 0.000 1.171 107 D CA 0.464 54.549 54.000 0.142 0.000 0.856 107 D CB 1.111 41.994 40.800 0.138 0.000 1.090 107 D HN 0.799 nan 8.370 nan 0.000 0.476 108 G N 2.950 111.844 108.800 0.157 0.000 2.754 108 G HA2 -0.208 3.753 3.960 0.002 0.000 0.215 108 G HA3 -0.208 3.753 3.960 0.002 0.000 0.215 108 G C 0.874 175.895 174.900 0.202 0.000 1.121 108 G CA 0.192 45.405 45.100 0.188 0.000 0.954 108 G HN 0.580 nan 8.290 nan 0.000 0.511 109 T N -3.063 111.577 114.554 0.143 0.000 2.904 109 T HA 0.020 4.371 4.350 0.002 0.000 0.267 109 T C 2.356 177.182 174.700 0.210 0.000 1.059 109 T CA 1.766 63.943 62.100 0.128 0.000 1.137 109 T CB 0.104 69.016 68.868 0.072 0.000 0.879 109 T HN 0.552 nan 8.240 nan 0.000 0.467 110 V N 2.626 122.660 119.914 0.199 0.000 2.358 110 V HA -0.163 3.958 4.120 0.002 0.000 0.246 110 V C 2.760 179.026 176.094 0.286 0.000 1.047 110 V CA 1.745 64.192 62.300 0.245 0.000 1.035 110 V CB -0.797 31.123 31.823 0.161 0.000 0.658 110 V HN 0.451 nan 8.190 nan 0.000 0.452 111 N N -0.066 118.772 118.700 0.229 0.000 2.069 111 N HA -0.189 4.552 4.740 0.002 0.000 0.191 111 N C 1.710 177.368 175.510 0.245 0.000 1.031 111 N CA 1.738 54.940 53.050 0.254 0.000 0.852 111 N CB -0.598 38.072 38.487 0.304 0.000 1.018 111 N HN 0.502 nan 8.380 nan 0.000 0.423 112 F N 1.695 121.618 119.950 -0.045 0.000 2.091 112 F HA -0.224 4.305 4.527 0.002 0.000 0.299 112 F C 2.181 177.841 175.800 -0.234 0.000 1.103 112 F CA 1.211 58.940 58.000 -0.452 0.000 1.228 112 F CB -0.309 38.413 39.000 -0.463 0.000 0.984 112 F HN -0.186 nan 8.300 nan 0.000 0.477 113 V N -1.114 118.870 119.914 0.117 0.000 2.427 113 V HA -0.301 3.820 4.120 0.002 0.000 0.248 113 V C 1.794 177.733 176.094 -0.257 0.000 1.051 113 V CA 1.885 64.179 62.300 -0.010 0.000 1.048 113 V CB -0.884 31.034 31.823 0.158 0.000 0.666 113 V HN 0.397 nan 8.190 nan 0.000 0.456 114 Y N 0.216 120.432 120.300 -0.141 0.000 2.523 114 Y HA 0.363 4.914 4.550 0.001 0.000 0.279 114 Y C 1.913 177.711 175.900 -0.170 0.000 1.139 114 Y CA 0.632 58.655 58.100 -0.129 0.000 1.296 114 Y CB 0.101 38.537 38.460 -0.039 0.000 1.045 114 Y HN 0.341 nan 8.280 nan 0.000 0.538 115 G N 1.008 109.764 108.800 -0.072 0.000 2.149 115 G HA2 -0.278 3.683 3.960 0.002 0.000 0.235 115 G HA3 -0.278 3.683 3.960 0.002 0.000 0.235 115 G C -0.074 174.864 174.900 0.063 0.000 1.018 115 G CA -0.085 44.970 45.100 -0.075 0.000 0.728 115 G HN 0.284 nan 8.290 nan 0.000 0.508 116 I N 1.993 122.645 120.570 0.137 0.000 2.337 116 I HA 0.216 4.387 4.170 0.002 0.000 0.291 116 I C -1.421 174.792 176.117 0.160 0.000 1.046 116 I CA -2.175 59.195 61.300 0.117 0.000 1.324 116 I CB 1.241 39.295 38.000 0.090 0.000 1.409 116 I HN -0.082 nan 8.210 nan 0.000 0.494 117 P HA 0.084 nan 4.420 nan 0.000 0.238 117 P C -0.313 176.870 177.300 -0.195 0.000 1.729 117 P CA 0.147 63.168 63.100 -0.132 0.000 1.055 117 P CB 0.064 31.709 31.700 -0.093 0.000 1.980 118 A N 2.561 125.270 122.820 -0.184 0.000 3.464 118 A HA 0.474 4.795 4.320 0.002 0.000 0.243 118 A C -0.945 176.671 177.584 0.053 0.000 1.100 118 A CA -0.601 51.382 52.037 -0.091 0.000 0.957 118 A CB -0.158 18.837 19.000 -0.010 0.000 1.340 118 A HN 0.348 nan 8.150 nan 0.000 0.645 119 Y N -2.204 118.154 120.300 0.097 0.000 2.545 119 Y HA 0.917 5.468 4.550 0.002 0.000 0.348 119 Y C -0.097 175.870 175.900 0.111 0.000 1.002 119 Y CA -1.206 56.966 58.100 0.121 0.000 1.039 119 Y CB 1.458 40.041 38.460 0.205 0.000 1.271 119 Y HN 0.654 nan 8.280 nan 0.000 0.467 120 A N 1.100 124.073 122.820 0.255 0.000 2.515 120 A HA 0.745 5.066 4.320 0.002 0.000 0.298 120 A C -1.783 175.898 177.584 0.163 0.000 1.059 120 A CA -0.929 51.204 52.037 0.161 0.000 0.698 120 A CB 1.496 20.553 19.000 0.094 0.000 1.289 120 A HN 0.663 nan 8.150 nan 0.000 0.404 121 V N 1.434 121.434 119.914 0.144 0.000 2.432 121 V HA 0.585 4.706 4.120 0.002 0.000 0.275 121 V C 0.537 176.699 176.094 0.113 0.000 1.043 121 V CA -0.161 62.211 62.300 0.120 0.000 0.925 121 V CB 1.297 33.187 31.823 0.113 0.000 0.985 121 V HN 0.859 nan 8.190 nan 0.000 0.466 122 S N 5.946 121.714 115.700 0.114 0.000 2.478 122 S HA 0.734 5.205 4.470 0.002 0.000 0.312 122 S C -0.860 173.823 174.600 0.138 0.000 1.094 122 S CA -0.639 57.635 58.200 0.123 0.000 1.081 122 S CB 0.539 63.817 63.200 0.131 0.000 1.007 122 S HN 0.508 nan 8.310 nan 0.000 0.475 123 I N 4.379 125.040 120.570 0.152 0.000 2.468 123 I HA 0.420 4.591 4.170 0.002 0.000 0.284 123 I C 0.493 176.743 176.117 0.221 0.000 1.038 123 I CA -0.455 60.968 61.300 0.206 0.000 1.083 123 I CB 0.996 39.122 38.000 0.210 0.000 1.223 123 I HN 0.740 nan 8.210 nan 0.000 0.443 124 G N 4.216 113.140 108.800 0.207 0.000 2.452 124 G HA2 0.710 4.671 3.960 0.002 0.000 0.324 124 G HA3 0.710 4.671 3.960 0.002 0.000 0.324 124 G C -0.894 173.991 174.900 -0.024 0.000 1.214 124 G CA -0.561 44.600 45.100 0.101 0.000 0.947 124 G HN 0.700 nan 8.290 nan 0.000 0.478 125 A N 2.168 124.859 122.820 -0.216 0.000 2.277 125 A HA 0.680 5.001 4.320 0.002 0.000 0.318 125 A C 0.033 177.400 177.584 -0.362 0.000 1.339 125 A CA -0.495 51.175 52.037 -0.611 0.000 0.875 125 A CB 0.702 19.242 19.000 -0.768 0.000 1.158 125 A HN 0.604 nan 8.150 nan 0.000 0.514 126 Q N 0.945 120.545 119.800 -0.333 0.000 2.309 126 Q HA 0.637 4.978 4.340 0.002 0.000 0.264 126 Q C -1.262 174.629 176.000 -0.183 0.000 1.008 126 Q CA -0.762 54.927 55.803 -0.190 0.000 0.853 126 Q CB 2.744 31.414 28.738 -0.113 0.000 1.314 126 Q HN 0.486 nan 8.270 nan 0.000 0.448 127 V N 1.016 120.856 119.914 -0.123 0.000 2.447 127 V HA 0.411 4.532 4.120 0.002 0.000 0.292 127 V C 0.550 176.608 176.094 -0.060 0.000 1.021 127 V CA -0.133 62.112 62.300 -0.093 0.000 0.850 127 V CB 1.282 33.054 31.823 -0.085 0.000 1.005 127 V HN 1.068 nan 8.190 nan 0.000 0.426 128 G N 3.449 112.221 108.800 -0.047 0.000 2.249 128 G HA2 0.060 4.021 3.960 0.002 0.000 0.273 128 G HA3 0.060 4.021 3.960 0.002 0.000 0.273 128 G C 1.192 176.074 174.900 -0.030 0.000 1.036 128 G CA 0.806 45.887 45.100 -0.032 0.000 0.824 128 G HN 2.356 nan 8.290 nan 0.000 0.504 129 G N -1.940 106.839 108.800 -0.035 0.000 2.179 129 G HA2 -0.204 3.757 3.960 0.002 0.000 0.260 129 G HA3 -0.204 3.757 3.960 0.002 0.000 0.260 129 G C 0.267 175.147 174.900 -0.034 0.000 0.977 129 G CA 0.512 45.594 45.100 -0.030 0.000 0.641 129 G HN 1.223 nan 8.290 nan 0.000 0.533 130 I N 1.972 122.518 120.570 -0.041 0.000 2.359 130 I HA 0.361 4.532 4.170 0.002 0.000 0.294 130 I C 0.670 176.755 176.117 -0.054 0.000 0.987 130 I CA -0.558 60.718 61.300 -0.040 0.000 1.225 130 I CB 1.001 38.980 38.000 -0.035 0.000 1.366 130 I HN -0.021 nan 8.210 nan 0.000 0.466 131 T N 6.001 120.527 114.554 -0.046 0.000 2.737 131 T HA 0.261 4.612 4.350 0.002 0.000 0.296 131 T C 1.423 176.091 174.700 -0.054 0.000 0.922 131 T CA -0.298 61.769 62.100 -0.055 0.000 1.079 131 T CB 1.366 70.215 68.868 -0.033 0.000 0.892 131 T HN 0.391 nan 8.240 nan 0.000 0.514 132 V N 1.701 121.568 119.914 -0.078 0.000 3.125 132 V HA 0.456 4.577 4.120 0.002 0.000 0.249 132 V C 0.963 177.028 176.094 -0.048 0.000 1.113 132 V CA 0.680 62.941 62.300 -0.065 0.000 1.106 132 V CB -0.233 31.538 31.823 -0.086 0.000 0.768 132 V HN 1.013 nan 8.190 nan 0.000 0.468 133 A N -1.065 121.719 122.820 -0.059 0.000 2.606 133 A HA 0.860 5.181 4.320 0.002 0.000 0.293 133 A C -0.424 177.167 177.584 0.012 0.000 1.082 133 A CA 0.087 52.117 52.037 -0.012 0.000 0.685 133 A CB 1.670 20.673 19.000 0.005 0.000 1.284 133 A HN 0.533 nan 8.150 nan 0.000 0.408 134 G N -1.196 107.642 108.800 0.063 0.000 2.632 134 G HA2 0.853 4.814 3.960 0.002 0.000 0.292 134 G HA3 0.853 4.814 3.960 0.002 0.000 0.292 134 G C -1.097 173.872 174.900 0.115 0.000 1.465 134 G CA 0.342 45.496 45.100 0.092 0.000 0.824 134 G HN 2.138 nan 8.290 nan 0.000 0.509 135 A N -0.137 122.762 122.820 0.132 0.000 2.459 135 A HA 0.772 5.093 4.320 0.002 0.000 0.296 135 A C -1.302 176.361 177.584 0.133 0.000 1.039 135 A CA -0.540 51.577 52.037 0.134 0.000 0.698 135 A CB 1.973 21.051 19.000 0.130 0.000 1.261 135 A HN 1.528 nan 8.150 nan 0.000 0.405 136 V N 1.630 121.636 119.914 0.154 0.000 2.444 136 V HA 0.701 4.822 4.120 0.002 0.000 0.294 136 V C 0.421 176.637 176.094 0.203 0.000 1.022 136 V CA -0.281 62.108 62.300 0.148 0.000 0.850 136 V CB 1.515 33.391 31.823 0.089 0.000 0.992 136 V HN 1.349 nan 8.190 nan 0.000 0.426 137 A N 2.942 125.854 122.820 0.154 0.000 2.260 137 A HA 0.533 4.854 4.320 0.002 0.000 0.308 137 A C -0.128 177.538 177.584 0.137 0.000 1.254 137 A CA -0.378 51.743 52.037 0.139 0.000 0.874 137 A CB 0.439 19.503 19.000 0.106 0.000 1.153 137 A HN 0.788 nan 8.150 nan 0.000 0.527 138 D N 3.606 124.094 120.400 0.147 0.000 2.402 138 D HA 0.183 4.824 4.640 0.002 0.000 0.235 138 D C 1.140 177.446 176.300 0.009 0.000 1.226 138 D CA -0.092 53.959 54.000 0.085 0.000 0.918 138 D CB 0.778 41.670 40.800 0.153 0.000 1.043 138 D HN 0.154 nan 8.370 nan 0.000 0.506 139 V N 4.278 124.179 119.914 -0.022 0.000 2.287 139 V HA -0.255 3.866 4.120 0.002 0.000 0.248 139 V C 2.453 178.516 176.094 -0.052 0.000 1.053 139 V CA 2.227 64.536 62.300 0.016 0.000 1.027 139 V CB -0.704 31.224 31.823 0.175 0.000 0.646 139 V HN 0.668 nan 8.190 nan 0.000 0.447 140 A N -0.387 122.302 122.820 -0.219 0.000 2.014 140 A HA 0.099 4.420 4.320 0.002 0.000 0.218 140 A C 2.289 179.829 177.584 -0.073 0.000 1.163 140 A CA 1.568 53.514 52.037 -0.150 0.000 0.652 140 A CB -0.515 18.335 19.000 -0.250 0.000 0.808 140 A HN 0.563 nan 8.150 nan 0.000 0.449 141 A N -1.121 121.661 122.820 -0.065 0.000 2.119 141 A HA 0.182 4.503 4.320 0.002 0.000 0.216 141 A C 1.211 178.785 177.584 -0.016 0.000 1.152 141 A CA 0.667 52.688 52.037 -0.027 0.000 0.708 141 A CB -0.272 18.726 19.000 -0.004 0.000 0.805 141 A HN 0.495 nan 8.150 nan 0.000 0.460 142 R N -0.220 120.274 120.500 -0.010 0.000 3.336 142 R HA -0.131 4.210 4.340 0.002 0.000 0.260 142 R C -0.346 175.941 176.300 -0.021 0.000 1.032 142 R CA 0.819 56.918 56.100 -0.002 0.000 0.693 142 R CB -2.740 27.561 30.300 0.001 0.000 1.134 142 R HN 0.743 nan 8.270 nan 0.000 0.433 143 T N -3.822 110.713 114.554 -0.032 0.000 2.906 143 T HA 0.747 5.098 4.350 0.002 0.000 0.295 143 T C -0.177 174.469 174.700 -0.090 0.000 1.075 143 T CA -0.878 61.163 62.100 -0.098 0.000 1.005 143 T CB 2.873 71.641 68.868 -0.168 0.000 1.136 143 T HN -0.036 nan 8.240 nan 0.000 0.498 144 V N 1.931 121.749 119.914 -0.160 0.000 2.525 144 V HA 0.441 4.562 4.120 0.002 0.000 0.299 144 V C -1.486 174.523 176.094 -0.141 0.000 1.034 144 V CA -1.010 61.250 62.300 -0.066 0.000 0.863 144 V CB 1.187 33.006 31.823 -0.008 0.000 0.999 144 V HN 0.921 nan 8.190 nan 0.000 0.423 145 Y N 2.632 122.949 120.300 0.029 0.000 2.323 145 Y HA 0.709 5.260 4.550 0.001 0.000 0.331 145 Y C 0.764 176.688 175.900 0.039 0.000 1.092 145 Y CA -0.248 57.872 58.100 0.032 0.000 1.150 145 Y CB 2.025 40.496 38.460 0.019 0.000 1.200 145 Y HN 0.765 nan 8.280 nan 0.000 0.472 146 S N 1.028 116.837 115.700 0.181 0.000 2.596 146 S HA 0.987 5.458 4.470 0.002 0.000 0.270 146 S C -1.149 173.499 174.600 0.080 0.000 1.155 146 S CA -0.645 57.632 58.200 0.130 0.000 0.827 146 S CB 2.038 65.311 63.200 0.121 0.000 1.130 146 S HN 1.090 nan 8.310 nan 0.000 0.467 147 A N 0.141 122.997 122.820 0.060 0.000 2.610 147 A HA 1.012 5.333 4.320 0.002 0.000 0.291 147 A C -0.995 176.606 177.584 0.029 0.000 1.086 147 A CA -0.483 51.561 52.037 0.011 0.000 0.677 147 A CB 0.853 19.845 19.000 -0.014 0.000 1.278 147 A HN 2.307 nan 8.150 nan 0.000 0.414 148 A N 0.033 122.862 122.820 0.015 0.000 2.574 148 A HA 0.790 5.111 4.320 0.002 0.000 0.297 148 A C -0.081 177.505 177.584 0.004 0.000 1.062 148 A CA 0.090 52.136 52.037 0.017 0.000 0.686 148 A CB 0.589 19.610 19.000 0.036 0.000 1.285 148 A HN 2.090 nan 8.150 nan 0.000 0.403 149 T N 0.186 114.738 114.554 -0.003 0.000 2.822 149 T HA 0.414 4.765 4.350 0.002 0.000 0.288 149 T C 1.392 176.093 174.700 0.001 0.000 0.991 149 T CA 0.834 62.931 62.100 -0.005 0.000 1.176 149 T CB 0.366 69.228 68.868 -0.010 0.000 0.951 149 T HN 2.548 nan 8.240 nan 0.000 0.526 150 G N 2.569 111.369 108.800 0.000 0.000 2.179 150 G HA2 -0.246 3.715 3.960 0.002 0.000 0.260 150 G HA3 -0.246 3.715 3.960 0.002 0.000 0.260 150 G C 0.488 175.397 174.900 0.014 0.000 0.977 150 G CA 0.270 45.374 45.100 0.006 0.000 0.641 150 G HN 0.730 nan 8.290 nan 0.000 0.533 151 L N 0.354 121.586 121.223 0.015 0.000 2.766 151 L HA 0.524 4.865 4.340 0.002 0.000 0.242 151 L C 1.480 178.360 176.870 0.018 0.000 1.136 151 L CA 0.307 55.171 54.840 0.040 0.000 0.933 151 L CB 0.229 42.325 42.059 0.062 0.000 1.241 151 L HN 1.104 nan 8.230 nan 0.000 0.522 152 G N 0.941 109.710 108.800 -0.053 0.000 2.795 152 G HA2 0.006 3.967 3.960 0.002 0.000 0.664 152 G HA3 0.006 3.967 3.960 0.002 0.000 0.664 152 G C -0.594 174.110 174.900 -0.327 0.000 1.381 152 G CA -0.411 44.591 45.100 -0.164 0.000 0.853 152 G HN 0.358 nan 8.290 nan 0.000 0.545 153 A N 1.128 123.710 122.820 -0.396 0.000 2.318 153 A HA 0.863 5.184 4.320 0.002 0.000 0.324 153 A C -0.176 177.107 177.584 -0.503 0.000 1.170 153 A CA -0.462 51.376 52.037 -0.331 0.000 0.810 153 A CB 0.946 19.885 19.000 -0.101 0.000 1.198 153 A HN 1.039 nan 8.150 nan 0.000 0.484 154 H N 1.359 120.466 119.070 0.062 0.000 2.747 154 H HA 0.516 5.073 4.556 0.002 0.000 0.371 154 H C -1.224 174.108 175.328 0.007 0.000 1.161 154 H CA -0.689 55.379 56.048 0.032 0.000 1.167 154 H CB 1.940 31.698 29.762 -0.007 0.000 1.732 154 H HN 0.611 nan 8.280 nan 0.000 0.544 155 L N 1.498 122.763 121.223 0.070 0.000 2.322 155 L HA 0.390 4.731 4.340 0.002 0.000 0.281 155 L C -0.689 176.035 176.870 -0.243 0.000 1.014 155 L CA -0.430 54.311 54.840 -0.166 0.000 0.815 155 L CB 1.443 43.405 42.059 -0.161 0.000 1.247 155 L HN 0.576 nan 8.230 nan 0.000 0.421 156 T N 2.893 117.288 114.554 -0.265 0.000 2.786 156 T HA 0.522 4.873 4.350 0.002 0.000 0.283 156 T C -0.950 173.621 174.700 -0.214 0.000 0.992 156 T CA -0.631 61.312 62.100 -0.262 0.000 0.954 156 T CB 1.531 70.304 68.868 -0.159 0.000 0.934 156 T HN 0.752 nan 8.240 nan 0.000 0.440 157 D N 0.593 120.877 120.400 -0.194 0.000 2.867 157 D HA 0.241 4.882 4.640 0.002 0.000 0.308 157 D C 1.311 177.582 176.300 -0.048 0.000 1.202 157 D CA -0.784 53.167 54.000 -0.082 0.000 1.035 157 D CB 0.253 41.047 40.800 -0.009 0.000 1.427 157 D HN 0.364 nan 8.370 nan 0.000 0.570 158 E N 0.558 120.754 120.200 -0.007 0.000 2.118 158 E HA -0.260 4.091 4.350 0.002 0.000 0.195 158 E C 1.042 177.651 176.600 0.016 0.000 0.992 158 E CA 1.011 57.412 56.400 0.001 0.000 0.804 158 E CB -0.344 29.361 29.700 0.008 0.000 0.741 158 E HN 0.456 nan 8.360 nan 0.000 0.458 159 R N 1.425 121.963 120.500 0.063 0.000 2.340 159 R HA 0.184 4.525 4.340 0.002 0.000 0.215 159 R C 0.841 177.212 176.300 0.119 0.000 1.017 159 R CA 0.361 56.527 56.100 0.111 0.000 1.111 159 R CB -0.135 30.264 30.300 0.165 0.000 1.049 159 R HN 0.405 nan 8.270 nan 0.000 0.490 160 G N 1.451 110.235 108.800 -0.027 0.000 2.681 160 G HA2 -0.316 3.645 3.960 0.002 0.000 0.220 160 G HA3 -0.316 3.645 3.960 0.002 0.000 0.220 160 G C -0.901 173.742 174.900 -0.429 0.000 1.353 160 G CA -0.634 44.389 45.100 -0.129 0.000 0.872 160 G HN 0.374 nan 8.290 nan 0.000 0.557 161 R N 0.547 120.829 120.500 -0.362 0.000 2.349 161 R HA 0.568 4.909 4.340 0.002 0.000 0.299 161 R C -0.383 175.686 176.300 -0.385 0.000 1.027 161 R CA -0.629 55.206 56.100 -0.443 0.000 0.958 161 R CB 0.353 30.496 30.300 -0.262 0.000 1.047 161 R HN 0.700 nan 8.270 nan 0.000 0.468 162 H N 2.062 121.134 119.070 0.003 0.000 2.690 162 H HA 0.267 4.824 4.556 0.002 0.000 0.368 162 H C -0.483 174.933 175.328 0.147 0.000 1.150 162 H CA -0.825 55.248 56.048 0.043 0.000 1.174 162 H CB 1.537 31.312 29.762 0.022 0.000 1.684 162 H HN 0.222 nan 8.280 nan 0.000 0.538 163 V N 2.957 123.041 119.914 0.283 0.000 2.649 163 V HA 0.137 4.258 4.120 0.002 0.000 0.292 163 V C 0.634 176.828 176.094 0.165 0.000 1.055 163 V CA -0.483 61.984 62.300 0.278 0.000 1.023 163 V CB 0.874 32.815 31.823 0.197 0.000 0.992 163 V HN 0.425 nan 8.190 nan 0.000 0.480 164 L N 5.638 126.918 121.223 0.096 0.000 2.317 164 L HA 0.716 5.057 4.340 0.002 0.000 0.281 164 L C -0.127 176.768 176.870 0.042 0.000 1.024 164 L CA -0.686 54.202 54.840 0.078 0.000 0.810 164 L CB 1.508 43.620 42.059 0.089 0.000 1.240 164 L HN 0.507 nan 8.230 nan 0.000 0.427 165 R N 1.330 121.858 120.500 0.046 0.000 2.548 165 R HA 0.340 4.681 4.340 0.002 0.000 0.280 165 R C -0.770 175.548 176.300 0.030 0.000 1.061 165 R CA -0.689 55.430 56.100 0.031 0.000 0.915 165 R CB 1.619 31.937 30.300 0.030 0.000 1.210 165 R HN 0.871 nan 8.270 nan 0.000 0.442 166 C N -0.041 119.273 119.300 0.023 0.000 2.640 166 C HA 0.622 5.083 4.460 0.002 0.000 0.330 166 C C 1.604 176.607 174.990 0.021 0.000 1.416 166 C CA -0.602 58.429 59.018 0.022 0.000 2.396 166 C CB -0.098 27.653 27.740 0.020 0.000 2.330 166 C HN 0.848 nan 8.230 nan 0.000 0.704 167 T N -1.711 112.855 114.554 0.020 0.000 2.754 167 T HA 0.496 4.847 4.350 0.002 0.000 0.286 167 T C 0.768 175.477 174.700 0.016 0.000 0.997 167 T CA 0.223 62.334 62.100 0.018 0.000 0.982 167 T CB 0.671 69.550 68.868 0.018 0.000 1.027 167 T HN 1.365 nan 8.240 nan 0.000 0.529 168 G N 0.378 109.186 108.800 0.013 0.000 4.044 168 G HA2 0.451 4.412 3.960 0.002 0.000 0.297 168 G HA3 0.451 4.412 3.960 0.002 0.000 0.297 168 G C 0.217 175.124 174.900 0.010 0.000 1.101 168 G CA -0.499 44.608 45.100 0.011 0.000 0.884 168 G HN 0.940 nan 8.290 nan 0.000 0.538 169 V N -1.062 118.859 119.914 0.012 0.000 2.814 169 V HA 0.142 4.263 4.120 0.002 0.000 0.307 169 V C 0.445 176.544 176.094 0.009 0.000 1.089 169 V CA 0.134 62.441 62.300 0.011 0.000 1.212 169 V CB 0.935 32.766 31.823 0.013 0.000 0.912 169 V HN 0.134 nan 8.190 nan 0.000 0.497 170 D N 1.380 121.785 120.400 0.007 0.000 2.597 170 D HA 0.125 4.766 4.640 0.002 0.000 0.261 170 D C 0.430 176.733 176.300 0.004 0.000 1.023 170 D CA 0.427 54.430 54.000 0.005 0.000 0.927 170 D CB 0.346 41.148 40.800 0.003 0.000 1.168 170 D HN 0.799 nan 8.370 nan 0.000 0.491 171 E N 1.038 121.241 120.200 0.005 0.000 2.130 171 E HA 0.153 4.504 4.350 0.002 0.000 0.284 171 E C 0.652 177.256 176.600 0.007 0.000 1.018 171 E CA -0.282 56.121 56.400 0.005 0.000 0.817 171 E CB 2.011 31.714 29.700 0.005 0.000 1.078 171 E HN -0.122 nan 8.360 nan 0.000 0.396 172 L N 3.398 124.625 121.223 0.006 0.000 2.189 172 L HA -0.215 4.126 4.340 0.002 0.000 0.214 172 L C 1.801 178.679 176.870 0.014 0.000 1.097 172 L CA 2.060 56.906 54.840 0.009 0.000 0.764 172 L CB -0.426 41.636 42.059 0.006 0.000 0.900 172 L HN 0.622 nan 8.230 nan 0.000 0.436 173 S N -2.358 113.349 115.700 0.013 0.000 2.555 173 S HA -0.064 4.407 4.470 0.002 0.000 0.230 173 S C 1.570 176.178 174.600 0.014 0.000 0.978 173 S CA 0.663 58.872 58.200 0.015 0.000 0.934 173 S CB -0.310 62.897 63.200 0.012 0.000 0.766 173 S HN 0.409 nan 8.310 nan 0.000 0.533 174 M N 1.100 120.708 119.600 0.013 0.000 2.371 174 M HA 0.438 4.919 4.480 0.002 0.000 0.246 174 M C 0.637 176.946 176.300 0.015 0.000 1.103 174 M CA -0.064 55.244 55.300 0.012 0.000 1.010 174 M CB -0.133 32.474 32.600 0.010 0.000 1.457 174 M HN 0.417 nan 8.290 nan 0.000 0.486 175 A N 1.591 124.422 122.820 0.018 0.000 2.309 175 A HA 0.559 4.880 4.320 0.002 0.000 0.298 175 A C -0.565 177.035 177.584 0.026 0.000 1.165 175 A CA -0.522 51.529 52.037 0.022 0.000 0.821 175 A CB 0.601 19.615 19.000 0.024 0.000 1.102 175 A HN 0.305 nan 8.150 nan 0.000 0.500 176 L N 3.036 124.276 121.223 0.028 0.000 2.260 176 L HA 0.559 4.900 4.340 0.002 0.000 0.289 176 L C -0.727 176.170 176.870 0.045 0.000 1.057 176 L CA -0.336 54.522 54.840 0.031 0.000 0.811 176 L CB 0.865 42.939 42.059 0.024 0.000 1.184 176 L HN 0.640 nan 8.230 nan 0.000 0.429 177 L N 5.126 126.380 121.223 0.051 0.000 2.307 177 L HA 0.838 5.179 4.340 0.002 0.000 0.284 177 L C 0.199 177.123 176.870 0.090 0.000 1.023 177 L CA 0.059 54.945 54.840 0.076 0.000 0.810 177 L CB 1.542 43.643 42.059 0.070 0.000 1.231 177 L HN 0.658 nan 8.230 nan 0.000 0.423 178 G N 2.326 111.215 108.800 0.149 0.000 2.371 178 G HA2 0.638 4.599 3.960 0.002 0.000 0.326 178 G HA3 0.638 4.599 3.960 0.002 0.000 0.326 178 G C -0.788 174.262 174.900 0.249 0.000 1.127 178 G CA 0.085 45.294 45.100 0.182 0.000 0.885 178 G HN 0.784 nan 8.290 nan 0.000 0.477 179 T N -1.357 113.275 114.554 0.129 0.000 2.865 179 T HA 0.879 5.230 4.350 0.002 0.000 0.294 179 T C 0.029 174.701 174.700 -0.047 0.000 1.119 179 T CA -0.310 61.798 62.100 0.014 0.000 1.007 179 T CB 2.087 70.918 68.868 -0.062 0.000 1.225 179 T HN 1.308 nan 8.240 nan 0.000 0.515 180 G N -0.490 108.210 108.800 -0.167 0.000 2.721 180 G HA2 0.679 4.640 3.960 0.002 0.000 0.296 180 G HA3 0.679 4.640 3.960 0.002 0.000 0.296 180 G C -1.924 172.770 174.900 -0.343 0.000 1.383 180 G CA -1.097 43.855 45.100 -0.246 0.000 0.788 180 G HN 0.677 nan 8.290 nan 0.000 0.500 181 F N -0.050 119.894 119.950 -0.009 0.000 2.469 181 F HA 0.582 5.110 4.527 0.001 0.000 0.332 181 F C 0.804 176.594 175.800 -0.015 0.000 1.103 181 F CA -0.836 57.152 58.000 -0.020 0.000 0.979 181 F CB 2.724 41.723 39.000 -0.002 0.000 1.137 181 F HN 0.586 nan 8.300 nan 0.000 0.463 182 G N 1.706 110.606 108.800 0.167 0.000 2.347 182 G HA2 0.575 4.536 3.960 0.002 0.000 0.314 182 G HA3 0.575 4.536 3.960 0.002 0.000 0.314 182 G C -1.215 173.712 174.900 0.046 0.000 1.126 182 G CA -0.004 45.133 45.100 0.060 0.000 0.929 182 G HN 1.051 nan 8.290 nan 0.000 0.441 187 C N 1.427 120.683 119.300 -0.074 0.000 4.933 187 C HA -0.199 4.262 4.460 0.002 0.000 0.249 187 C C 1.857 176.747 174.990 -0.166 0.000 1.406 187 C CA 1.643 60.607 59.018 -0.089 0.000 1.505 187 C CB -2.402 25.309 27.740 -0.048 0.000 1.870 187 C HN 1.183 nan 8.230 nan 0.000 0.651 188 R N 0.709 121.056 120.500 -0.255 0.000 2.140 188 R HA -0.239 4.102 4.340 0.002 0.000 0.250 188 R C 2.032 178.045 176.300 -0.479 0.000 1.150 188 R CA 2.309 58.092 56.100 -0.528 0.000 0.966 188 R CB -0.475 29.460 30.300 -0.608 0.000 0.869 188 R HN 0.890 nan 8.270 nan 0.000 0.445 189 E N 0.848 120.887 120.200 -0.267 0.000 2.118 189 E HA -0.215 4.136 4.350 0.002 0.000 0.195 189 E C 1.642 178.156 176.600 -0.143 0.000 0.992 189 E CA 1.314 57.609 56.400 -0.175 0.000 0.804 189 E CB 0.160 29.793 29.700 -0.110 0.000 0.741 189 E HN 0.310 nan 8.360 nan 0.000 0.458 190 K N 0.087 120.404 120.400 -0.137 0.000 2.057 190 K HA -0.181 4.140 4.320 0.002 0.000 0.207 190 K C 2.319 178.860 176.600 -0.098 0.000 1.049 190 K CA 1.500 57.721 56.287 -0.111 0.000 0.931 190 K CB -0.098 32.345 32.500 -0.095 0.000 0.714 190 K HN 0.178 nan 8.250 nan 0.000 0.440 191 Q N 0.250 119.994 119.800 -0.093 0.000 2.084 191 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 191 Q C 2.212 178.307 176.000 0.158 0.000 0.978 191 Q CA 1.499 57.335 55.803 0.054 0.000 0.844 191 Q CB -0.203 28.613 28.738 0.131 0.000 0.898 191 Q HN 0.352 nan 8.270 nan 0.000 0.426 192 A N 0.853 123.731 122.820 0.098 0.000 1.930 192 A HA -0.225 4.096 4.320 0.002 0.000 0.217 192 A C 1.908 179.486 177.584 -0.009 0.000 1.175 192 A CA 1.561 53.691 52.037 0.154 0.000 0.627 192 A CB -0.377 18.694 19.000 0.118 0.000 0.815 192 A HN 0.269 nan 8.150 nan 0.000 0.443 193 E N -0.386 119.753 120.200 -0.101 0.000 2.051 193 E HA -0.180 4.171 4.350 0.002 0.000 0.192 193 E C 1.853 178.183 176.600 -0.449 0.000 0.991 193 E CA 1.297 57.554 56.400 -0.238 0.000 0.799 193 E CB -0.334 29.238 29.700 -0.213 0.000 0.748 193 E HN 0.472 nan 8.360 nan 0.000 0.449 194 L N 0.203 121.243 121.223 -0.304 0.000 2.042 194 L HA -0.172 4.169 4.340 0.002 0.000 0.210 194 L C 2.009 178.757 176.870 -0.203 0.000 1.076 194 L CA 1.684 56.354 54.840 -0.283 0.000 0.749 194 L CB -0.336 41.694 42.059 -0.049 0.000 0.893 194 L HN 0.235 nan 8.230 nan 0.000 0.432 195 L N -0.783 120.404 121.223 -0.060 0.000 2.093 195 L HA -0.147 4.194 4.340 0.002 0.000 0.208 195 L C 2.710 179.556 176.870 -0.041 0.000 1.085 195 L CA 1.014 55.857 54.840 0.005 0.000 0.755 195 L CB -0.949 41.156 42.059 0.076 0.000 0.904 195 L HN 0.406 nan 8.230 nan 0.000 0.435 196 A N -0.472 122.292 122.820 -0.094 0.000 1.948 196 A HA -0.261 4.060 4.320 0.002 0.000 0.220 196 A C 1.974 179.544 177.584 -0.024 0.000 1.177 196 A CA 1.714 53.715 52.037 -0.060 0.000 0.636 196 A CB -0.952 18.006 19.000 -0.069 0.000 0.815 196 A HN 0.525 nan 8.150 nan 0.000 0.449 197 H N -1.794 117.110 119.070 -0.277 0.000 2.389 197 H HA -0.053 4.504 4.556 0.002 0.000 0.299 197 H C 2.149 177.341 175.328 -0.226 0.000 1.081 197 H CA 1.143 56.890 56.048 -0.501 0.000 1.345 197 H CB 0.079 29.023 29.762 -1.363 0.000 1.393 197 H HN 0.415 nan 8.280 nan 0.000 0.520 198 V N 0.499 120.439 119.914 0.043 0.000 2.951 198 V HA -0.095 4.026 4.120 0.002 0.000 0.255 198 V C 2.036 178.171 176.094 0.068 0.000 1.088 198 V CA 0.633 63.005 62.300 0.121 0.000 1.109 198 V CB -0.372 31.514 31.823 0.104 0.000 0.724 198 V HN 0.185 nan 8.190 nan 0.000 0.471 199 V N 2.190 122.127 119.914 0.038 0.000 2.278 199 V HA -0.156 3.965 4.120 0.002 0.000 0.251 199 V C 0.487 176.600 176.094 0.031 0.000 1.062 199 V CA 2.986 65.304 62.300 0.030 0.000 1.038 199 V CB -1.854 29.980 31.823 0.018 0.000 0.646 199 V HN 0.636 nan 8.190 nan 0.000 0.447 200 P HA -0.060 nan 4.420 nan 0.000 0.233 200 P C 1.490 178.812 177.300 0.037 0.000 1.167 200 P CA 1.124 64.242 63.100 0.029 0.000 0.770 200 P CB -0.017 31.697 31.700 0.024 0.000 0.837 201 L N -0.514 120.741 121.223 0.052 0.000 2.558 201 L HA 0.086 4.427 4.340 0.002 0.000 0.225 201 L C 1.136 178.028 176.870 0.036 0.000 1.128 201 L CA 0.033 54.903 54.840 0.050 0.000 0.868 201 L CB -0.078 42.025 42.059 0.074 0.000 1.006 201 L HN -0.122 nan 8.230 nan 0.000 0.454 202 V N -5.070 114.864 119.914 0.033 0.000 3.040 202 V HA 0.396 4.517 4.120 0.002 0.000 0.312 202 V C 1.059 177.167 176.094 0.023 0.000 1.115 202 V CA -1.034 61.283 62.300 0.028 0.000 0.998 202 V CB 2.140 33.982 31.823 0.031 0.000 1.042 202 V HN 0.049 nan 8.190 nan 0.000 0.433 203 R N 0.521 121.034 120.500 0.021 0.000 2.115 203 R HA -0.105 4.236 4.340 0.002 0.000 0.239 203 R C 0.456 176.766 176.300 0.017 0.000 1.133 203 R CA 2.579 58.690 56.100 0.017 0.000 0.935 203 R CB 0.044 30.353 30.300 0.016 0.000 0.853 203 R HN 1.004 nan 8.270 nan 0.000 0.433 204 D N -2.750 117.661 120.400 0.019 0.000 2.738 204 D HA 0.273 4.914 4.640 0.002 0.000 0.308 204 D C -1.799 174.513 176.300 0.021 0.000 1.311 204 D CA -0.473 53.537 54.000 0.017 0.000 0.799 204 D CB 1.933 42.740 40.800 0.013 0.000 1.332 204 D HN -0.103 nan 8.370 nan 0.000 0.441 205 V N 1.383 121.307 119.914 0.017 0.000 2.680 205 V HA 0.708 4.829 4.120 0.002 0.000 0.309 205 V C -0.291 175.809 176.094 0.009 0.000 1.052 205 V CA -0.771 61.540 62.300 0.018 0.000 0.908 205 V CB 2.001 33.833 31.823 0.015 0.000 1.001 205 V HN 0.388 nan 8.190 nan 0.000 0.431 206 R N 2.466 122.974 120.500 0.013 0.000 2.599 206 R HA 0.653 4.994 4.340 0.002 0.000 0.295 206 R C -0.842 175.451 176.300 -0.011 0.000 0.963 206 R CA -0.999 55.102 56.100 0.001 0.000 0.883 206 R CB 2.060 32.364 30.300 0.005 0.000 1.171 206 R HN 0.711 nan 8.270 nan 0.000 0.450 207 R N 3.305 123.785 120.500 -0.034 0.000 2.467 207 R HA 0.397 4.738 4.340 0.002 0.000 0.299 207 R C -0.093 176.176 176.300 -0.052 0.000 1.120 207 R CA -0.058 56.005 56.100 -0.062 0.000 0.940 207 R CB 0.099 30.332 30.300 -0.112 0.000 1.161 207 R HN 0.759 nan 8.270 nan 0.000 0.506 208 I N 1.742 122.288 120.570 -0.041 0.000 3.526 208 I HA 0.274 4.445 4.170 0.002 0.000 0.294 208 I C 1.005 177.111 176.117 -0.018 0.000 1.229 208 I CA 0.613 61.893 61.300 -0.032 0.000 1.408 208 I CB 0.625 38.601 38.000 -0.040 0.000 1.127 208 I HN 0.939 nan 8.210 nan 0.000 0.439 209 G N 1.193 109.984 108.800 -0.016 0.000 2.144 209 G HA2 -0.220 3.741 3.960 0.002 0.000 0.218 209 G HA3 -0.220 3.741 3.960 0.002 0.000 0.218 209 G C 0.298 175.221 174.900 0.038 0.000 0.988 209 G CA 0.162 45.271 45.100 0.015 0.000 0.659 209 G HN 0.330 nan 8.290 nan 0.000 0.522 210 S N -0.753 114.950 115.700 0.004 0.000 2.680 210 S HA 0.725 5.196 4.470 0.002 0.000 0.262 210 S C 1.122 175.673 174.600 -0.083 0.000 1.138 210 S CA 0.677 58.877 58.200 0.001 0.000 1.072 210 S CB 0.906 64.116 63.200 0.017 0.000 1.097 210 S HN 1.664 nan 8.310 nan 0.000 0.468 211 A N 4.545 127.334 122.820 -0.053 0.000 1.902 211 A HA 0.181 4.502 4.320 0.002 0.000 0.217 211 A C 2.303 179.749 177.584 -0.230 0.000 1.181 211 A CA 1.914 53.866 52.037 -0.141 0.000 0.623 211 A CB -1.133 17.895 19.000 0.047 0.000 0.818 211 A HN 1.329 nan 8.150 nan 0.000 0.443 212 A N -0.248 122.510 122.820 -0.103 0.000 1.902 212 A HA -0.065 4.256 4.320 0.002 0.000 0.217 212 A C 2.157 179.627 177.584 -0.190 0.000 1.181 212 A CA 1.559 53.537 52.037 -0.099 0.000 0.623 212 A CB -0.586 18.408 19.000 -0.011 0.000 0.818 212 A HN 0.478 nan 8.150 nan 0.000 0.443 213 L N -0.686 120.428 121.223 -0.183 0.000 2.156 213 L HA -0.142 4.199 4.340 0.002 0.000 0.208 213 L C 2.029 178.709 176.870 -0.317 0.000 1.095 213 L CA 1.087 55.787 54.840 -0.233 0.000 0.770 213 L CB -0.564 41.414 42.059 -0.135 0.000 0.914 213 L HN 0.340 nan 8.230 nan 0.000 0.439 214 D N 0.365 120.523 120.400 -0.404 0.000 2.097 214 D HA -0.161 4.480 4.640 0.002 0.000 0.195 214 D C 2.382 178.372 176.300 -0.516 0.000 0.989 214 D CA 1.241 54.914 54.000 -0.545 0.000 0.827 214 D CB -0.120 40.045 40.800 -1.058 0.000 0.966 214 D HN 0.265 nan 8.370 nan 0.000 0.456 215 L N 0.458 121.360 121.223 -0.534 0.000 2.079 215 L HA -0.205 4.136 4.340 0.002 0.000 0.210 215 L C 2.713 179.434 176.870 -0.248 0.000 1.081 215 L CA 0.844 55.508 54.840 -0.293 0.000 0.752 215 L CB -0.304 41.644 42.059 -0.185 0.000 0.896 215 L HN 0.133 nan 8.230 nan 0.000 0.433 216 C N -0.904 118.176 119.300 -0.365 0.000 2.457 216 C HA -0.094 4.367 4.460 0.002 0.000 0.278 216 C C 2.842 177.586 174.990 -0.410 0.000 1.309 216 C CA 0.395 59.084 59.018 -0.549 0.000 1.735 216 C CB -0.527 26.522 27.740 -1.152 0.000 1.992 216 C HN 0.488 nan 8.230 nan 0.000 0.493 217 M N 0.252 119.670 119.600 -0.303 0.000 2.159 217 M HA -0.135 4.346 4.480 0.002 0.000 0.263 217 M C 2.178 178.433 176.300 -0.076 0.000 1.063 217 M CA 1.520 56.733 55.300 -0.145 0.000 1.110 217 M CB -0.455 32.073 32.600 -0.119 0.000 1.374 217 M HN 0.245 nan 8.290 nan 0.000 0.411 218 V N 0.393 120.256 119.914 -0.085 0.000 2.295 218 V HA -0.270 3.851 4.120 0.002 0.000 0.246 218 V C 2.626 178.712 176.094 -0.013 0.000 1.049 218 V CA 2.066 64.351 62.300 -0.024 0.000 1.024 218 V CB -1.223 30.602 31.823 0.004 0.000 0.648 218 V HN 0.530 nan 8.190 nan 0.000 0.447 219 A N -0.096 122.703 122.820 -0.035 0.000 1.940 219 A HA -0.115 4.206 4.320 0.002 0.000 0.219 219 A C 2.321 179.930 177.584 0.042 0.000 1.176 219 A CA 2.114 54.151 52.037 0.000 0.000 0.631 219 A CB -0.659 18.336 19.000 -0.008 0.000 0.814 219 A HN 0.599 nan 8.150 nan 0.000 0.446 220 A N -2.210 120.645 122.820 0.057 0.000 2.119 220 A HA 0.388 4.709 4.320 0.002 0.000 0.216 220 A C 1.900 179.523 177.584 0.065 0.000 1.152 220 A CA 1.382 53.485 52.037 0.110 0.000 0.708 220 A CB -0.742 18.370 19.000 0.187 0.000 0.805 220 A HN 1.930 nan 8.150 nan 0.000 0.460 221 G N -1.025 107.798 108.800 0.038 0.000 2.141 221 G HA2 -0.245 3.716 3.960 0.002 0.000 0.231 221 G HA3 -0.245 3.716 3.960 0.002 0.000 0.231 221 G C 0.859 175.773 174.900 0.024 0.000 0.984 221 G CA 0.442 45.559 45.100 0.029 0.000 0.660 221 G HN 0.527 nan 8.290 nan 0.000 0.525 222 R N -0.869 119.644 120.500 0.021 0.000 2.246 222 R HA 0.382 4.723 4.340 0.002 0.000 0.199 222 R C 0.928 177.233 176.300 0.007 0.000 0.984 222 R CA 0.573 56.682 56.100 0.015 0.000 1.015 222 R CB 0.245 30.554 30.300 0.016 0.000 0.930 222 R HN 0.432 nan 8.270 nan 0.000 0.475 223 L N -0.190 121.037 121.223 0.006 0.000 2.354 223 L HA 0.273 4.614 4.340 0.002 0.000 0.264 223 L C 0.199 177.086 176.870 0.028 0.000 1.008 223 L CA -0.752 54.100 54.840 0.019 0.000 0.819 223 L CB 2.215 44.287 42.059 0.022 0.000 1.339 223 L HN -0.153 nan 8.230 nan 0.000 0.420 224 D N 0.702 121.124 120.400 0.037 0.000 2.271 224 D HA 0.223 4.864 4.640 0.002 0.000 0.206 224 D C 0.269 176.600 176.300 0.052 0.000 0.967 224 D CA 0.725 54.747 54.000 0.037 0.000 0.867 224 D CB 0.992 41.811 40.800 0.031 0.000 0.960 224 D HN 0.541 nan 8.370 nan 0.000 0.509 225 A N -0.490 122.375 122.820 0.075 0.000 2.599 225 A HA 0.549 4.870 4.320 0.002 0.000 0.290 225 A C -2.071 175.627 177.584 0.190 0.000 1.101 225 A CA -0.657 51.446 52.037 0.109 0.000 0.674 225 A CB 1.620 20.669 19.000 0.082 0.000 1.277 225 A HN 0.031 nan 8.150 nan 0.000 0.419 226 Y N -0.171 120.159 120.300 0.049 0.000 2.479 226 Y HA 0.644 5.195 4.550 0.001 0.000 0.338 226 Y C -2.116 173.863 175.900 0.131 0.000 1.055 226 Y CA -1.264 56.870 58.100 0.057 0.000 1.023 226 Y CB 1.778 40.244 38.460 0.010 0.000 1.287 226 Y HN 1.066 nan 8.280 nan 0.000 0.447 227 Y N 5.113 125.026 120.300 -0.645 0.000 2.386 227 Y HA 0.646 5.197 4.550 0.002 0.000 0.334 227 Y C -1.636 173.847 175.900 -0.695 0.000 1.002 227 Y CA -0.748 56.998 58.100 -0.589 0.000 1.068 227 Y CB 1.631 39.959 38.460 -0.220 0.000 1.203 227 Y HN 0.789 nan 8.280 nan 0.000 0.443 228 E N 3.990 123.432 120.200 -1.263 0.000 2.308 228 E HA 0.228 4.579 4.350 0.002 0.000 0.275 228 E C -2.080 174.120 176.600 -0.666 0.000 0.890 228 E CA -0.963 54.868 56.400 -0.949 0.000 0.754 228 E CB 1.290 30.700 29.700 -0.483 0.000 1.207 228 E HN 0.806 nan 8.360 nan 0.000 0.426 229 H N 2.237 120.966 119.070 -0.567 0.000 2.641 229 H HA 0.481 5.038 4.556 0.002 0.000 0.295 229 H C -0.034 175.222 175.328 -0.119 0.000 1.070 229 H CA 0.989 56.888 56.048 -0.250 0.000 1.257 229 H CB 1.079 30.771 29.762 -0.116 0.000 1.393 229 H HN 0.701 nan 8.280 nan 0.000 0.464 230 G N 3.878 112.463 108.800 -0.359 0.000 2.754 230 G HA2 -0.129 3.832 3.960 0.002 0.000 0.215 230 G HA3 -0.129 3.832 3.960 0.002 0.000 0.215 230 G C -1.191 173.615 174.900 -0.156 0.000 1.121 230 G CA -0.136 44.813 45.100 -0.252 0.000 0.954 230 G HN 0.609 nan 8.290 nan 0.000 0.511 231 V N 2.094 121.905 119.914 -0.173 0.000 2.384 231 V HA 0.466 4.587 4.120 0.002 0.000 0.287 231 V C 0.571 176.521 176.094 -0.240 0.000 1.020 231 V CA -1.168 61.045 62.300 -0.144 0.000 0.850 231 V CB 1.730 33.504 31.823 -0.082 0.000 0.987 231 V HN 0.542 nan 8.190 nan 0.000 0.436 232 Q N 2.276 121.869 119.800 -0.345 0.000 2.428 232 Q HA 0.096 4.437 4.340 0.002 0.000 0.276 232 Q C 1.405 177.007 176.000 -0.664 0.000 1.059 232 Q CA 0.085 55.465 55.803 -0.705 0.000 0.923 232 Q CB 1.071 29.078 28.738 -1.219 0.000 1.283 232 Q HN 0.571 nan 8.270 nan 0.000 0.447 233 V N 1.263 120.768 119.914 -0.682 0.000 2.407 233 V HA -0.249 3.872 4.120 0.002 0.000 0.248 233 V C 1.698 177.691 176.094 -0.169 0.000 1.055 233 V CA 2.227 64.331 62.300 -0.326 0.000 1.049 233 V CB -0.758 30.949 31.823 -0.193 0.000 0.662 233 V HN 0.933 nan 8.190 nan 0.000 0.455 234 W N 0.357 121.667 121.300 0.017 0.000 2.825 234 W HA 0.092 4.753 4.660 0.001 0.000 0.243 234 W C 1.241 177.776 176.519 0.028 0.000 1.293 234 W CA 0.462 57.823 57.345 0.026 0.000 1.403 234 W CB -0.774 28.704 29.460 0.030 0.000 1.134 234 W HN 0.188 nan 8.180 nan 0.000 0.666 235 D N -0.066 120.381 120.400 0.079 0.000 2.392 235 D HA 0.003 4.644 4.640 0.002 0.000 0.206 235 D C 1.783 178.105 176.300 0.036 0.000 1.046 235 D CA 1.138 55.202 54.000 0.106 0.000 0.865 235 D CB -0.103 40.743 40.800 0.078 0.000 0.969 235 D HN 0.422 nan 8.370 nan 0.000 0.509 236 C N -1.314 117.984 119.300 -0.003 0.000 3.545 236 C HA 0.694 5.155 4.460 0.002 0.000 0.368 236 C C 2.498 177.493 174.990 0.009 0.000 1.400 236 C CA 0.182 59.203 59.018 0.004 0.000 1.848 236 C CB 0.037 27.780 27.740 0.005 0.000 2.576 236 C HN 0.094 nan 8.230 nan 0.000 0.683 237 A N 2.388 125.216 122.820 0.013 0.000 1.851 237 A HA 0.136 4.457 4.320 0.002 0.000 0.216 237 A C 2.563 180.159 177.584 0.021 0.000 1.195 237 A CA 2.880 54.925 52.037 0.015 0.000 0.622 237 A CB -1.386 17.631 19.000 0.027 0.000 0.831 237 A HN 1.005 nan 8.150 nan 0.000 0.444 238 A N -0.731 122.114 122.820 0.041 0.000 1.845 238 A HA 0.108 4.429 4.320 0.002 0.000 0.215 238 A C 2.526 180.122 177.584 0.021 0.000 1.195 238 A CA 2.174 54.237 52.037 0.044 0.000 0.616 238 A CB -1.621 17.424 19.000 0.074 0.000 0.832 238 A HN 0.899 nan 8.150 nan 0.000 0.443 239 G N -0.545 108.257 108.800 0.004 0.000 2.469 239 G HA2 -0.061 3.900 3.960 0.002 0.000 0.219 239 G HA3 -0.061 3.900 3.960 0.002 0.000 0.219 239 G C 1.754 176.640 174.900 -0.023 0.000 1.150 239 G CA 1.753 46.832 45.100 -0.035 0.000 0.763 239 G HN 0.879 nan 8.290 nan 0.000 0.561 240 A N 0.484 123.304 122.820 -0.001 0.000 1.883 240 A HA 0.006 4.327 4.320 0.002 0.000 0.217 240 A C 2.389 179.975 177.584 0.004 0.000 1.186 240 A CA 1.509 53.553 52.037 0.011 0.000 0.624 240 A CB -0.509 18.500 19.000 0.015 0.000 0.822 240 A HN 0.380 nan 8.150 nan 0.000 0.444 241 L N -0.573 120.651 121.223 0.001 0.000 2.046 241 L HA -0.171 4.170 4.340 0.002 0.000 0.208 241 L C 2.452 179.319 176.870 -0.004 0.000 1.077 241 L CA 1.648 56.486 54.840 -0.002 0.000 0.747 241 L CB -0.333 41.725 42.059 -0.001 0.000 0.896 241 L HN 0.455 nan 8.230 nan 0.000 0.432 242 I N -0.178 120.391 120.570 -0.002 0.000 2.142 242 I HA -0.295 3.876 4.170 0.002 0.000 0.240 242 I C 2.817 178.927 176.117 -0.012 0.000 1.078 242 I CA 1.252 62.551 61.300 -0.003 0.000 1.343 242 I CB -0.554 37.451 38.000 0.009 0.000 1.046 242 I HN 0.266 nan 8.210 nan 0.000 0.405 243 A N 0.818 123.627 122.820 -0.018 0.000 1.892 243 A HA -0.264 4.057 4.320 0.002 0.000 0.218 243 A C 2.532 180.115 177.584 -0.001 0.000 1.188 243 A CA 2.301 54.332 52.037 -0.010 0.000 0.631 243 A CB -1.029 17.970 19.000 -0.003 0.000 0.822 243 A HN 0.473 nan 8.150 nan 0.000 0.447 244 A N -0.651 122.169 122.820 0.000 0.000 1.877 244 A HA -0.150 4.171 4.320 0.002 0.000 0.216 244 A C 1.837 179.417 177.584 -0.007 0.000 1.186 244 A CA 1.666 53.703 52.037 0.000 0.000 0.620 244 A CB -0.465 18.535 19.000 0.000 0.000 0.822 244 A HN 0.445 nan 8.150 nan 0.000 0.443 245 E N -0.180 120.010 120.200 -0.016 0.000 2.472 245 E HA -0.011 4.340 4.350 0.002 0.000 0.200 245 E C 1.588 178.167 176.600 -0.035 0.000 1.046 245 E CA 0.845 57.227 56.400 -0.029 0.000 0.871 245 E CB -0.283 29.389 29.700 -0.047 0.000 0.806 245 E HN 0.585 nan 8.360 nan 0.000 0.533 246 A N -0.418 122.390 122.820 -0.020 0.000 2.345 246 A HA 0.414 4.735 4.320 0.002 0.000 0.225 246 A C 1.534 179.118 177.584 0.000 0.000 1.243 246 A CA 0.707 52.738 52.037 -0.011 0.000 0.875 246 A CB 0.138 19.139 19.000 0.002 0.000 0.929 246 A HN 0.213 nan 8.150 nan 0.000 0.502 247 G N -1.785 107.014 108.800 -0.000 0.000 2.176 247 G HA2 0.103 4.064 3.960 0.002 0.000 0.232 247 G HA3 0.103 4.064 3.960 0.002 0.000 0.232 247 G C 0.472 175.377 174.900 0.009 0.000 0.986 247 G CA 0.177 45.280 45.100 0.004 0.000 0.643 247 G HN 1.542 nan 8.290 nan 0.000 0.522 248 A N -0.300 122.526 122.820 0.010 0.000 2.351 248 A HA 0.768 5.089 4.320 0.002 0.000 0.257 248 A C 0.632 178.226 177.584 0.017 0.000 1.087 248 A CA 0.288 52.336 52.037 0.017 0.000 0.798 248 A CB 0.405 19.418 19.000 0.022 0.000 1.033 248 A HN 0.758 nan 8.150 nan 0.000 0.488 249 R N 0.795 121.307 120.500 0.020 0.000 2.267 249 R HA 0.489 4.830 4.340 0.002 0.000 0.319 249 R C -1.324 174.993 176.300 0.027 0.000 1.067 249 R CA 0.270 56.382 56.100 0.019 0.000 0.936 249 R CB 0.316 30.625 30.300 0.016 0.000 1.006 249 R HN 0.425 nan 8.270 nan 0.000 0.452 250 V N 6.852 126.781 119.914 0.024 0.000 2.577 250 V HA 0.474 4.595 4.120 0.002 0.000 0.303 250 V C -1.168 174.941 176.094 0.024 0.000 1.042 250 V CA -0.938 61.382 62.300 0.032 0.000 0.872 250 V CB 1.474 33.315 31.823 0.031 0.000 0.998 250 V HN 0.662 nan 8.190 nan 0.000 0.423 251 L N 3.514 124.754 121.223 0.028 0.000 2.431 251 L HA 0.788 5.129 4.340 0.002 0.000 0.266 251 L C -1.005 175.876 176.870 0.019 0.000 0.978 251 L CA -0.593 54.259 54.840 0.019 0.000 0.822 251 L CB 1.953 44.023 42.059 0.017 0.000 1.310 251 L HN 0.433 nan 8.230 nan 0.000 0.409 252 L N 2.685 123.911 121.223 0.006 0.000 2.356 252 L HA 0.522 4.863 4.340 0.002 0.000 0.264 252 L C 0.454 177.317 176.870 -0.012 0.000 1.029 252 L CA -0.089 54.746 54.840 -0.007 0.000 0.897 252 L CB 1.285 43.334 42.059 -0.017 0.000 1.256 252 L HN 0.940 nan 8.230 nan 0.000 0.444 261 G N -0.104 108.606 108.800 -0.151 0.000 2.570 261 G HA2 0.512 4.473 3.960 0.002 0.000 0.276 261 G HA3 0.512 4.473 3.960 0.002 0.000 0.276 261 G C 0.016 174.798 174.900 -0.198 0.000 1.346 261 G CA -0.188 44.790 45.100 -0.203 0.000 1.034 261 G HN 0.448 nan 8.290 nan 0.000 0.512 262 L N -1.385 119.714 121.223 -0.208 0.000 2.301 262 L HA 0.501 4.842 4.340 0.002 0.000 0.264 262 L C -0.516 176.228 176.870 -0.209 0.000 1.016 262 L CA -1.146 53.587 54.840 -0.179 0.000 0.821 262 L CB 2.240 44.218 42.059 -0.135 0.000 1.346 262 L HN 0.140 nan 8.230 nan 0.000 0.429 263 V N 2.099 121.919 119.914 -0.156 0.000 2.370 263 V HA 0.345 4.466 4.120 0.002 0.000 0.279 263 V C -0.133 175.934 176.094 -0.044 0.000 1.029 263 V CA -0.507 61.732 62.300 -0.102 0.000 0.870 263 V CB 1.672 33.512 31.823 0.029 0.000 0.984 263 V HN 0.386 nan 8.190 nan 0.000 0.451 264 V N 5.879 125.746 119.914 -0.077 0.000 2.448 264 V HA 0.563 4.684 4.120 0.002 0.000 0.295 264 V C -0.316 175.760 176.094 -0.030 0.000 1.025 264 V CA -0.578 61.695 62.300 -0.044 0.000 0.859 264 V CB 1.931 33.740 31.823 -0.024 0.000 0.988 264 V HN 0.579 nan 8.190 nan 0.000 0.431 265 V N 3.586 123.526 119.914 0.044 0.000 2.483 265 V HA 0.882 5.003 4.120 0.002 0.000 0.297 265 V C 0.008 176.148 176.094 0.076 0.000 1.027 265 V CA -0.441 61.902 62.300 0.071 0.000 0.855 265 V CB 1.748 33.621 31.823 0.083 0.000 0.995 265 V HN 1.029 nan 8.190 nan 0.000 0.424 266 A N 3.869 126.756 122.820 0.110 0.000 2.375 266 A HA 1.009 5.330 4.320 0.002 0.000 0.295 266 A C -0.449 177.200 177.584 0.108 0.000 1.066 266 A CA -0.067 52.041 52.037 0.119 0.000 0.722 266 A CB 1.689 20.793 19.000 0.172 0.000 1.206 266 A HN 1.626 nan 8.150 nan 0.000 0.435 267 A N 1.281 124.142 122.820 0.068 0.000 2.574 267 A HA 0.863 5.184 4.320 0.002 0.000 0.297 267 A C 0.081 177.687 177.584 0.037 0.000 1.062 267 A CA -0.055 52.015 52.037 0.054 0.000 0.686 267 A CB 0.839 19.864 19.000 0.041 0.000 1.285 267 A HN 2.522 nan 8.150 nan 0.000 0.403 268 A N 2.803 125.643 122.820 0.033 0.000 2.565 268 A HA 0.479 4.800 4.320 0.002 0.000 0.237 268 A C -0.944 176.651 177.584 0.018 0.000 1.053 268 A CA -0.167 51.884 52.037 0.023 0.000 0.755 268 A CB -0.302 18.711 19.000 0.021 0.000 0.980 268 A HN 0.608 nan 8.150 nan 0.000 0.506 269 P HA -0.147 nan 4.420 nan 0.000 0.216 269 P C 1.470 178.774 177.300 0.007 0.000 1.150 269 P CA 1.901 65.007 63.100 0.010 0.000 0.837 269 P CB -0.139 31.566 31.700 0.008 0.000 0.786 270 G N -0.761 108.043 108.800 0.007 0.000 2.586 270 G HA2 -0.132 3.829 3.960 0.002 0.000 0.215 270 G HA3 -0.132 3.829 3.960 0.002 0.000 0.215 270 G C 1.351 176.253 174.900 0.004 0.000 1.128 270 G CA 0.224 45.327 45.100 0.005 0.000 0.774 270 G HN 0.334 nan 8.290 nan 0.000 0.543 271 I N -0.866 119.707 120.570 0.005 0.000 4.442 271 I HA 0.306 4.477 4.170 0.002 0.000 0.331 271 I C 2.335 178.452 176.117 0.001 0.000 1.364 271 I CA 0.313 61.615 61.300 0.004 0.000 1.207 271 I CB 0.509 38.514 38.000 0.009 0.000 1.298 271 I HN 0.098 nan 8.210 nan 0.000 0.463 272 A N 0.621 123.442 122.820 0.002 0.000 1.858 272 A HA -0.193 4.128 4.320 0.002 0.000 0.216 272 A C 1.815 179.393 177.584 -0.011 0.000 1.190 272 A CA 2.111 54.149 52.037 0.000 0.000 0.617 272 A CB -0.424 18.579 19.000 0.005 0.000 0.827 272 A HN 0.355 nan 8.150 nan 0.000 0.443 273 D N -0.618 119.774 120.400 -0.013 0.000 2.092 273 D HA -0.184 4.457 4.640 0.002 0.000 0.193 273 D C 1.873 178.154 176.300 -0.031 0.000 0.994 273 D CA 1.617 55.604 54.000 -0.022 0.000 0.828 273 D CB -0.550 40.239 40.800 -0.019 0.000 0.963 273 D HN 0.723 nan 8.370 nan 0.000 0.450 274 E N -0.038 120.147 120.200 -0.026 0.000 2.160 274 E HA -0.190 4.161 4.350 0.002 0.000 0.195 274 E C 2.095 178.672 176.600 -0.040 0.000 0.991 274 E CA 0.565 56.946 56.400 -0.031 0.000 0.810 274 E CB -0.049 29.639 29.700 -0.020 0.000 0.742 274 E HN 0.113 nan 8.360 nan 0.000 0.466 275 L N 0.416 121.618 121.223 -0.034 0.000 2.095 275 L HA -0.054 4.287 4.340 0.002 0.000 0.204 275 L C 2.084 178.909 176.870 -0.076 0.000 1.080 275 L CA 1.297 56.110 54.840 -0.045 0.000 0.759 275 L CB -0.280 41.762 42.059 -0.029 0.000 0.914 275 L HN 0.187 nan 8.230 nan 0.000 0.439 276 L N -0.346 120.838 121.223 -0.064 0.000 2.042 276 L HA -0.208 4.133 4.340 0.002 0.000 0.210 276 L C 2.699 179.512 176.870 -0.095 0.000 1.076 276 L CA 1.231 56.027 54.840 -0.074 0.000 0.749 276 L CB -0.910 41.122 42.059 -0.045 0.000 0.893 276 L HN 0.421 nan 8.230 nan 0.000 0.432 277 A N 0.051 122.815 122.820 -0.092 0.000 1.865 277 A HA -0.228 4.093 4.320 0.002 0.000 0.217 277 A C 2.541 180.014 177.584 -0.185 0.000 1.191 277 A CA 1.908 53.873 52.037 -0.119 0.000 0.623 277 A CB -0.927 18.014 19.000 -0.098 0.000 0.826 277 A HN 0.405 nan 8.150 nan 0.000 0.444 278 A N -0.509 122.207 122.820 -0.173 0.000 1.948 278 A HA -0.110 4.211 4.320 0.002 0.000 0.220 278 A C 2.219 179.648 177.584 -0.258 0.000 1.177 278 A CA 1.679 53.576 52.037 -0.232 0.000 0.636 278 A CB -0.613 18.346 19.000 -0.069 0.000 0.815 278 A HN 0.498 nan 8.150 nan 0.000 0.449 279 L N -1.183 119.936 121.223 -0.172 0.000 2.005 279 L HA -0.230 4.111 4.340 0.002 0.000 0.207 279 L C 2.983 179.770 176.870 -0.139 0.000 1.072 279 L CA 1.592 56.331 54.840 -0.167 0.000 0.744 279 L CB -0.682 41.211 42.059 -0.276 0.000 0.895 279 L HN 0.493 nan 8.230 nan 0.000 0.433 280 Q N -0.232 119.481 119.800 -0.146 0.000 2.061 280 Q HA -0.294 4.047 4.340 0.002 0.000 0.204 280 Q C 2.244 178.146 176.000 -0.163 0.000 0.984 280 Q CA 1.728 57.462 55.803 -0.116 0.000 0.846 280 Q CB -0.314 28.364 28.738 -0.101 0.000 0.902 280 Q HN 0.346 nan 8.270 nan 0.000 0.421 281 R N 0.006 120.322 120.500 -0.307 0.000 2.185 281 R HA -0.175 4.166 4.340 0.002 0.000 0.247 281 R C 0.861 176.865 176.300 -0.493 0.000 1.159 281 R CA 1.444 57.253 56.100 -0.485 0.000 0.988 281 R CB -0.034 29.807 30.300 -0.766 0.000 0.871 281 R HN 0.258 nan 8.270 nan 0.000 0.458 282 F N -0.846 119.101 119.950 -0.005 0.000 2.688 282 F HA 0.308 4.836 4.527 0.002 0.000 0.310 282 F C -0.214 175.585 175.800 -0.001 0.000 1.098 282 F CA -0.725 57.298 58.000 0.037 0.000 1.228 282 F CB 0.351 39.416 39.000 0.108 0.000 1.042 282 F HN -0.042 nan 8.300 nan 0.000 0.557 283 N N 1.298 120.052 118.700 0.091 0.000 2.522 283 N HA -0.139 4.602 4.740 0.002 0.000 0.281 283 N C 0.441 175.961 175.510 0.017 0.000 1.267 283 N CA 0.236 53.310 53.050 0.040 0.000 0.675 283 N CB -0.770 37.740 38.487 0.038 0.000 0.890 283 N HN 0.633 nan 8.380 nan 0.000 0.542 284 G N -0.644 108.157 108.800 0.003 0.000 2.371 284 G HA2 0.338 4.299 3.960 0.002 0.000 0.177 284 G HA3 0.338 4.299 3.960 0.002 0.000 0.177 284 G C 1.074 176.074 174.900 0.167 0.000 1.427 284 G CA 0.482 45.604 45.100 0.036 0.000 0.739 284 G HN 0.478 nan 8.290 nan 0.000 1.033 285 L N 0.698 121.962 121.223 0.067 0.000 2.645 285 L HA 0.687 5.028 4.340 0.002 0.000 0.235 285 L C 0.739 177.681 176.870 0.119 0.000 1.150 285 L CA 0.915 55.821 54.840 0.110 0.000 0.911 285 L CB -1.148 40.919 42.059 0.014 0.000 1.077 285 L HN 0.265 nan 8.230 nan 0.000 0.438 286 E N 0.000 120.283 120.200 0.139 0.000 2.725 286 E HA 0.000 4.351 4.350 0.002 0.000 0.291 286 E CA 0.000 56.472 56.400 0.121 0.000 0.976 286 E CB 0.000 29.739 29.700 0.065 0.000 0.812 286 E HN 0.000 nan 8.360 nan 0.000 0.440