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 1q5r_1_C DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.589 177.584 0.008 0.000 1.274 9 A CA 0.000 52.041 52.037 0.007 0.000 0.836 9 A CB 0.000 19.003 19.000 0.005 0.000 0.831 10 E N -1.469 118.738 120.200 0.012 0.000 2.555 10 E HA 0.115 4.465 4.350 -0.000 0.000 0.209 10 E C 0.012 176.625 176.600 0.022 0.000 0.847 10 E CA -0.226 56.183 56.400 0.015 0.000 1.438 10 E CB -0.112 29.598 29.700 0.016 0.000 1.420 10 E HN 0.201 nan 8.360 nan 0.000 0.755 11 Q N 1.241 121.057 119.800 0.025 0.000 3.041 11 Q HA 0.250 4.590 4.340 -0.000 0.000 0.372 11 Q C 0.534 176.555 176.000 0.036 0.000 1.241 11 Q CA 0.037 55.863 55.803 0.038 0.000 1.010 11 Q CB 0.519 29.280 28.738 0.039 0.000 1.467 11 Q HN 0.389 nan 8.270 nan 0.000 0.462 12 I N -0.723 119.861 120.570 0.024 0.000 3.059 12 I HA -0.130 4.040 4.170 -0.000 0.000 0.270 12 I C 1.782 177.909 176.117 0.016 0.000 1.238 12 I CA 0.588 61.893 61.300 0.007 0.000 1.478 12 I CB -0.198 37.791 38.000 -0.018 0.000 1.097 12 I HN 0.196 nan 8.210 nan 0.000 0.455 13 M N 0.160 119.792 119.600 0.055 0.000 2.213 13 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 13 M C 2.411 178.836 176.300 0.209 0.000 1.062 13 M CA 1.463 56.848 55.300 0.141 0.000 1.105 13 M CB -1.325 31.398 32.600 0.205 0.000 1.385 13 M HN 0.191 nan 8.290 nan 0.000 0.417 14 R N 0.943 121.524 120.500 0.135 0.000 2.081 14 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 14 R C 1.457 177.826 176.300 0.114 0.000 1.131 14 R CA 2.049 58.225 56.100 0.126 0.000 0.960 14 R CB -0.188 30.160 30.300 0.080 0.000 0.856 14 R HN 0.314 nan 8.270 nan 0.000 0.436 15 D N -0.342 120.103 120.400 0.074 0.000 2.078 15 D HA -0.120 4.520 4.640 -0.000 0.000 0.193 15 D C 1.979 178.309 176.300 0.050 0.000 0.990 15 D CA 1.611 55.638 54.000 0.045 0.000 0.827 15 D CB -0.162 40.648 40.800 0.017 0.000 0.975 15 D HN 0.202 nan 8.370 nan 0.000 0.451 16 R N 0.497 121.013 120.500 0.027 0.000 2.119 16 R HA -0.156 4.184 4.340 -0.000 0.000 0.246 16 R C 2.390 178.798 176.300 0.180 0.000 1.146 16 R CA 1.427 57.519 56.100 -0.015 0.000 0.962 16 R CB -0.618 29.503 30.300 -0.300 0.000 0.863 16 R HN 0.098 nan 8.270 nan 0.000 0.442 17 S N 0.558 116.494 115.700 0.394 0.000 2.359 17 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 17 S C 1.886 176.520 174.600 0.057 0.000 1.035 17 S CA 1.252 59.720 58.200 0.446 0.000 1.018 17 S CB -0.070 63.395 63.200 0.441 0.000 0.876 17 S HN 0.268 nan 8.310 nan 0.000 0.448 18 E N 0.761 120.999 120.200 0.064 0.000 2.077 18 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 18 E C 2.154 178.723 176.600 -0.052 0.000 0.989 18 E CA 1.007 57.407 56.400 0.001 0.000 0.800 18 E CB -0.533 29.181 29.700 0.024 0.000 0.746 18 E HN 0.564 nan 8.360 nan 0.000 0.452 19 L N 0.476 121.678 121.223 -0.036 0.000 2.043 19 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 19 L C 2.306 179.119 176.870 -0.095 0.000 1.075 19 L CA 1.746 56.560 54.840 -0.044 0.000 0.752 19 L CB -0.223 41.824 42.059 -0.020 0.000 0.891 19 L HN 0.057 nan 8.230 nan 0.000 0.432 20 A N -0.354 122.346 122.820 -0.200 0.000 1.854 20 A HA -0.213 4.107 4.320 -0.000 0.000 0.214 20 A C 2.436 179.782 177.584 -0.397 0.000 1.192 20 A CA 1.424 53.242 52.037 -0.365 0.000 0.611 20 A CB -0.722 17.800 19.000 -0.796 0.000 0.832 20 A HN 0.446 nan 8.150 nan 0.000 0.442 21 R N 0.261 120.469 120.500 -0.486 0.000 2.103 21 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 21 R C 1.967 178.215 176.300 -0.087 0.000 1.142 21 R CA 2.079 58.053 56.100 -0.209 0.000 0.960 21 R CB -0.309 29.943 30.300 -0.079 0.000 0.858 21 R HN 0.561 nan 8.270 nan 0.000 0.439 22 K N -1.075 119.278 120.400 -0.077 0.000 2.097 22 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 22 K C 2.093 178.678 176.600 -0.025 0.000 1.050 22 K CA 1.175 57.442 56.287 -0.034 0.000 0.938 22 K CB -0.262 32.223 32.500 -0.025 0.000 0.718 22 K HN 0.344 nan 8.250 nan 0.000 0.442 23 G N 1.610 110.389 108.800 -0.036 0.000 2.418 23 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 23 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 23 G C 1.465 176.369 174.900 0.007 0.000 1.158 23 G CA 0.658 45.753 45.100 -0.009 0.000 0.771 23 G HN 0.152 nan 8.290 nan 0.000 0.545 24 I N 1.344 121.912 120.570 -0.003 0.000 2.676 24 I HA -0.029 4.141 4.170 -0.000 0.000 0.259 24 I C 3.150 179.277 176.117 0.017 0.000 1.194 24 I CA 0.497 61.809 61.300 0.020 0.000 1.473 24 I CB -0.118 37.902 38.000 0.032 0.000 1.096 24 I HN 0.227 nan 8.210 nan 0.000 0.443 25 A N 2.107 124.932 122.820 0.007 0.000 1.865 25 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 25 A C 1.689 179.280 177.584 0.012 0.000 1.191 25 A CA 1.145 53.188 52.037 0.010 0.000 0.623 25 A CB -0.571 18.431 19.000 0.004 0.000 0.826 25 A HN 0.485 nan 8.150 nan 0.000 0.444 26 R N -1.578 118.930 120.500 0.012 0.000 2.652 26 R HA 0.486 4.826 4.340 -0.000 0.000 0.272 26 R C 0.577 176.890 176.300 0.022 0.000 1.162 26 R CA -0.142 55.967 56.100 0.015 0.000 1.199 26 R CB -0.317 29.991 30.300 0.014 0.000 1.166 26 R HN 1.338 nan 8.270 nan 0.000 0.597 27 G N 0.275 109.089 108.800 0.023 0.000 2.728 27 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 27 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 27 G C -0.575 174.340 174.900 0.025 0.000 1.337 27 G CA -0.552 44.567 45.100 0.032 0.000 0.861 27 G HN 0.627 nan 8.290 nan 0.000 0.597 28 R N 0.108 120.624 120.500 0.026 0.000 3.157 28 R HA 0.411 4.751 4.340 -0.000 0.000 0.290 28 R C 0.930 177.237 176.300 0.011 0.000 1.050 28 R CA 0.702 56.813 56.100 0.019 0.000 1.189 28 R CB -0.588 29.727 30.300 0.024 0.000 1.179 28 R HN 0.787 nan 8.270 nan 0.000 0.536 29 S N -1.328 114.377 115.700 0.008 0.000 2.709 29 S HA 0.718 5.188 4.470 -0.000 0.000 0.302 29 S C -0.719 173.882 174.600 0.002 0.000 1.127 29 S CA -0.838 57.363 58.200 0.001 0.000 0.905 29 S CB 2.270 65.471 63.200 0.002 0.000 1.151 29 S HN 0.276 nan 8.310 nan 0.000 0.510 30 V N 1.111 121.024 119.914 -0.001 0.000 2.971 30 V HA 0.616 4.736 4.120 -0.000 0.000 0.309 30 V C -1.295 174.806 176.094 0.012 0.000 1.130 30 V CA -0.639 61.668 62.300 0.011 0.000 0.964 30 V CB 2.084 33.910 31.823 0.005 0.000 1.029 30 V HN 0.669 nan 8.190 nan 0.000 0.427 31 V N 3.725 123.649 119.914 0.016 0.000 2.531 31 V HA 0.643 4.763 4.120 -0.000 0.000 0.301 31 V C -0.695 175.381 176.094 -0.030 0.000 1.034 31 V CA -0.593 61.706 62.300 -0.000 0.000 0.865 31 V CB 2.019 33.827 31.823 -0.024 0.000 0.995 31 V HN 0.606 nan 8.190 nan 0.000 0.424 32 V N 6.222 126.102 119.914 -0.056 0.000 2.540 32 V HA 0.737 4.857 4.120 -0.000 0.000 0.302 32 V C -0.576 175.461 176.094 -0.094 0.000 1.035 32 V CA -0.540 61.639 62.300 -0.201 0.000 0.873 32 V CB 1.590 33.256 31.823 -0.262 0.000 0.992 32 V HN 0.822 nan 8.190 nan 0.000 0.428 33 L N 1.886 123.055 121.223 -0.091 0.000 2.479 33 L HA 0.878 5.218 4.340 -0.000 0.000 0.255 33 L C -0.278 176.690 176.870 0.163 0.000 1.026 33 L CA -0.462 54.415 54.840 0.061 0.000 0.842 33 L CB 1.907 44.043 42.059 0.128 0.000 1.444 33 L HN 0.380 nan 8.230 nan 0.000 0.409 34 T N 1.902 116.610 114.554 0.257 0.000 2.909 34 T HA 0.805 5.155 4.350 -0.000 0.000 0.286 34 T C -0.678 174.336 174.700 0.525 0.000 1.002 34 T CA 0.154 62.449 62.100 0.325 0.000 1.074 34 T CB 0.680 69.710 68.868 0.269 0.000 0.984 34 T HN 0.685 nan 8.240 nan 0.000 0.495 35 F N -0.202 119.814 119.950 0.110 0.000 3.169 35 F HA 0.556 5.083 4.527 -0.000 0.000 0.325 35 F C 1.067 176.886 175.800 0.032 0.000 1.175 35 F CA -1.461 56.574 58.000 0.059 0.000 0.887 35 F CB 0.799 39.819 39.000 0.033 0.000 1.457 35 F HN 0.437 nan 8.300 nan 0.000 0.496 36 R N 0.516 121.057 120.500 0.069 0.000 2.136 36 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 36 R C 1.030 177.134 176.300 -0.327 0.000 1.131 36 R CA 2.942 58.996 56.100 -0.075 0.000 0.937 36 R CB -0.750 29.603 30.300 0.088 0.000 0.863 36 R HN 0.803 nan 8.270 nan 0.000 0.435 37 D N -1.649 118.357 120.400 -0.657 0.000 2.149 37 D HA 0.042 4.682 4.640 -0.000 0.000 0.201 37 D C 1.199 177.114 176.300 -0.641 0.000 0.972 37 D CA 1.584 55.248 54.000 -0.559 0.000 0.835 37 D CB 0.507 41.136 40.800 -0.285 0.000 0.966 37 D HN 0.589 nan 8.370 nan 0.000 0.476 38 G N -0.960 107.174 108.800 -1.110 0.000 2.229 38 G HA2 0.135 4.095 3.960 -0.000 0.000 0.089 38 G HA3 0.135 4.095 3.960 -0.000 0.000 0.089 38 G C -1.279 173.412 174.900 -0.347 0.000 0.832 38 G CA -0.028 44.770 45.100 -0.503 0.000 1.234 38 G HN 0.065 nan 8.290 nan 0.000 0.466 39 V N 1.235 121.129 119.914 -0.034 0.000 2.686 39 V HA 0.724 4.843 4.120 -0.000 0.000 0.306 39 V C -1.058 175.230 176.094 0.323 0.000 1.065 39 V CA -0.555 61.839 62.300 0.157 0.000 0.894 39 V CB 1.796 33.649 31.823 0.050 0.000 1.004 39 V HN 0.753 nan 8.190 nan 0.000 0.424 40 L N 4.460 125.816 121.223 0.220 0.000 2.317 40 L HA 0.728 5.068 4.340 -0.000 0.000 0.281 40 L C -1.299 175.427 176.870 -0.240 0.000 1.024 40 L CA 0.111 54.988 54.840 0.062 0.000 0.810 40 L CB 1.312 43.288 42.059 -0.139 0.000 1.240 40 L HN 0.493 nan 8.230 nan 0.000 0.427 41 F N 4.905 124.892 119.950 0.061 0.000 2.403 41 F HA 0.548 5.075 4.527 -0.000 0.000 0.355 41 F C -0.427 175.391 175.800 0.031 0.000 1.119 41 F CA -0.685 57.351 58.000 0.059 0.000 1.007 41 F CB 1.717 40.771 39.000 0.090 0.000 1.194 41 F HN 0.069 nan 8.300 nan 0.000 0.443 42 V N 3.330 123.321 119.914 0.127 0.000 2.376 42 V HA 0.846 4.966 4.120 -0.000 0.000 0.287 42 V C -0.358 175.786 176.094 0.084 0.000 1.015 42 V CA -0.746 61.604 62.300 0.082 0.000 0.834 42 V CB 1.280 33.111 31.823 0.014 0.000 1.001 42 V HN 0.811 nan 8.190 nan 0.000 0.428 43 A N 3.531 126.410 122.820 0.098 0.000 2.393 43 A HA 0.740 5.060 4.320 -0.000 0.000 0.306 43 A C -0.444 177.177 177.584 0.063 0.000 1.050 43 A CA -0.702 51.382 52.037 0.078 0.000 0.724 43 A CB 1.121 20.182 19.000 0.102 0.000 1.248 43 A HN 0.778 nan 8.150 nan 0.000 0.424 44 E N 1.820 122.045 120.200 0.042 0.000 2.328 44 E HA 0.204 4.554 4.350 -0.000 0.000 0.265 44 E C -0.667 175.959 176.600 0.043 0.000 1.057 44 E CA 0.114 56.534 56.400 0.034 0.000 0.916 44 E CB 0.405 30.118 29.700 0.022 0.000 0.993 44 E HN 0.454 nan 8.360 nan 0.000 0.446 45 N N 4.533 123.258 118.700 0.042 0.000 2.616 45 N HA 0.097 4.837 4.740 -0.000 0.000 0.281 45 N C -2.374 173.147 175.510 0.019 0.000 1.145 45 N CA -1.498 51.576 53.050 0.039 0.000 0.919 45 N CB 1.548 40.074 38.487 0.066 0.000 1.509 45 N HN 0.150 nan 8.380 nan 0.000 0.537 46 P HA -0.031 nan 4.420 nan 0.000 0.220 46 P C 0.667 177.955 177.300 -0.021 0.000 1.152 46 P CA 0.475 63.571 63.100 -0.006 0.000 0.812 46 P CB 0.497 32.190 31.700 -0.011 0.000 0.792 47 S N -0.247 115.428 115.700 -0.042 0.000 2.600 47 S HA 0.238 4.708 4.470 -0.000 0.000 0.265 47 S C 1.058 175.606 174.600 -0.087 0.000 1.325 47 S CA 0.351 58.504 58.200 -0.077 0.000 1.002 47 S CB 0.185 63.310 63.200 -0.126 0.000 0.921 47 S HN 0.222 nan 8.310 nan 0.000 0.554 48 T N 0.403 114.896 114.554 -0.102 0.000 3.016 48 T HA 0.438 4.788 4.350 -0.000 0.000 0.271 48 T C 1.236 175.840 174.700 -0.161 0.000 0.968 48 T CA 0.175 62.224 62.100 -0.085 0.000 0.891 48 T CB 0.159 69.022 68.868 -0.009 0.000 1.149 48 T HN 0.558 nan 8.240 nan 0.000 0.524 49 A N 1.624 124.325 122.820 -0.197 0.000 1.901 49 A HA 0.581 4.901 4.320 -0.000 0.000 0.210 49 A C 0.821 178.218 177.584 -0.312 0.000 1.208 49 A CA 0.152 52.091 52.037 -0.164 0.000 0.644 49 A CB -0.207 18.737 19.000 -0.093 0.000 0.863 49 A HN 0.465 nan 8.150 nan 0.000 0.454 50 L N 0.774 121.787 121.223 -0.351 0.000 2.357 50 L HA 0.457 4.797 4.340 -0.000 0.000 0.273 50 L C -0.167 176.471 176.870 -0.388 0.000 1.080 50 L CA -0.720 53.945 54.840 -0.291 0.000 0.803 50 L CB 0.726 42.534 42.059 -0.418 0.000 1.174 50 L HN 0.371 nan 8.230 nan 0.000 0.443 51 H N 0.987 120.218 119.070 0.267 0.000 2.855 51 H HA 0.413 4.969 4.556 -0.000 0.000 0.363 51 H C -0.579 175.020 175.328 0.451 0.000 1.185 51 H CA -0.768 55.452 56.048 0.288 0.000 1.174 51 H CB 2.614 32.512 29.762 0.227 0.000 1.857 51 H HN 0.523 nan 8.280 nan 0.000 0.565 52 K N 0.284 120.969 120.400 0.474 0.000 2.481 52 K HA 0.281 4.601 4.320 -0.000 0.000 0.210 52 K C -0.412 176.355 176.600 0.278 0.000 1.161 52 K CA 0.194 56.691 56.287 0.349 0.000 1.023 52 K CB 1.541 34.118 32.500 0.129 0.000 0.971 52 K HN 0.082 nan 8.250 nan 0.000 0.577 53 V N 0.734 120.828 119.914 0.300 0.000 2.735 53 V HA 0.518 4.638 4.120 -0.000 0.000 0.310 53 V C -0.569 175.633 176.094 0.179 0.000 1.061 53 V CA -0.797 61.626 62.300 0.204 0.000 0.913 53 V CB 1.777 33.681 31.823 0.135 0.000 1.005 53 V HN 0.130 nan 8.190 nan 0.000 0.428 54 S N 2.086 117.826 115.700 0.066 0.000 2.587 54 S HA 0.431 4.901 4.470 -0.000 0.000 0.269 54 S C -1.202 172.951 174.600 -0.744 0.000 1.154 54 S CA -0.681 57.358 58.200 -0.268 0.000 0.824 54 S CB 1.872 64.977 63.200 -0.158 0.000 1.118 54 S HN 0.954 nan 8.310 nan 0.000 0.462 55 E N 2.328 121.741 120.200 -1.312 0.000 2.316 55 E HA 0.276 4.626 4.350 -0.000 0.000 0.275 55 E C 0.184 176.550 176.600 -0.390 0.000 1.029 55 E CA -0.372 55.327 56.400 -1.167 0.000 0.871 55 E CB 0.636 29.737 29.700 -0.999 0.000 1.022 55 E HN 0.666 nan 8.360 nan 0.000 0.418 56 L N 4.224 125.376 121.223 -0.119 0.000 2.269 56 L HA 0.150 4.490 4.340 -0.000 0.000 0.200 56 L C 0.196 177.169 176.870 0.173 0.000 1.069 56 L CA 0.447 55.324 54.840 0.062 0.000 0.804 56 L CB 0.266 42.447 42.059 0.203 0.000 0.987 56 L HN 0.681 nan 8.230 nan 0.000 0.468 57 Y N -1.503 118.797 120.300 0.001 0.000 3.129 57 Y HA 0.115 4.665 4.550 -0.000 0.000 0.266 57 Y C 0.585 176.509 175.900 0.041 0.000 2.052 57 Y CA -0.712 57.398 58.100 0.017 0.000 1.035 57 Y CB 0.103 38.587 38.460 0.041 0.000 2.140 57 Y HN -0.160 nan 8.280 nan 0.000 0.420 58 D N -0.026 120.231 120.400 -0.237 0.000 2.117 58 D HA -0.017 4.623 4.640 -0.000 0.000 0.198 58 D C 0.887 177.234 176.300 0.079 0.000 0.982 58 D CA 1.487 55.408 54.000 -0.132 0.000 0.828 58 D CB 0.209 40.913 40.800 -0.159 0.000 0.967 58 D HN 0.225 nan 8.370 nan 0.000 0.464 59 R N -0.214 120.395 120.500 0.181 0.000 2.629 59 R HA 0.339 4.679 4.340 -0.000 0.000 0.408 59 R C -0.256 176.186 176.300 0.235 0.000 1.057 59 R CA -0.156 56.056 56.100 0.188 0.000 1.119 59 R CB 0.708 31.104 30.300 0.159 0.000 1.403 59 R HN 0.156 nan 8.270 nan 0.000 0.576 60 L N -0.373 121.009 121.223 0.264 0.000 2.354 60 L HA 0.781 5.121 4.340 -0.000 0.000 0.269 60 L C 0.342 177.386 176.870 0.290 0.000 1.005 60 L CA -1.144 53.867 54.840 0.285 0.000 0.819 60 L CB 2.294 44.517 42.059 0.273 0.000 1.311 60 L HN 0.023 nan 8.230 nan 0.000 0.423 61 G N 0.807 109.821 108.800 0.357 0.000 2.533 61 G HA2 0.696 4.656 3.960 -0.000 0.000 0.304 61 G HA3 0.696 4.656 3.960 -0.000 0.000 0.304 61 G C -2.138 172.961 174.900 0.332 0.000 1.263 61 G CA -0.342 44.938 45.100 0.300 0.000 0.964 61 G HN 0.358 nan 8.290 nan 0.000 0.479 62 F N 0.748 120.691 119.950 -0.013 0.000 2.569 62 F HA 0.799 5.326 4.527 -0.000 0.000 0.312 62 F C -0.457 175.351 175.800 0.014 0.000 1.109 62 F CA -0.940 57.094 58.000 0.057 0.000 0.919 62 F CB 2.173 41.203 39.000 0.050 0.000 1.211 62 F HN 0.824 nan 8.300 nan 0.000 0.446 63 A N 3.896 126.419 122.820 -0.496 0.000 2.520 63 A HA 0.991 5.311 4.320 -0.000 0.000 0.298 63 A C -1.772 175.380 177.584 -0.720 0.000 1.051 63 A CA -0.057 51.792 52.037 -0.313 0.000 0.690 63 A CB 1.299 20.383 19.000 0.140 0.000 1.281 63 A HN 1.809 nan 8.150 nan 0.000 0.402 64 A N 0.381 122.854 122.820 -0.577 0.000 2.602 64 A HA 0.936 5.256 4.320 -0.000 0.000 0.290 64 A C -0.745 176.378 177.584 -0.769 0.000 1.114 64 A CA -0.036 51.594 52.037 -0.678 0.000 0.683 64 A CB 1.146 19.741 19.000 -0.674 0.000 1.281 64 A HN 2.365 nan 8.150 nan 0.000 0.416 65 V N -2.489 117.068 119.914 -0.594 0.000 3.114 65 V HA 1.028 5.148 4.120 -0.000 0.000 0.308 65 V C 0.282 176.303 176.094 -0.121 0.000 1.168 65 V CA 0.193 62.270 62.300 -0.373 0.000 1.015 65 V CB 0.879 32.610 31.823 -0.152 0.000 1.050 65 V HN 2.901 nan 8.190 nan 0.000 0.433 66 G N 1.451 110.301 108.800 0.083 0.000 2.295 66 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.195 66 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.195 66 G C -0.694 174.410 174.900 0.340 0.000 1.269 66 G CA -0.206 45.012 45.100 0.196 0.000 1.170 66 G HN 1.182 nan 8.290 nan 0.000 0.511 67 K N 0.259 120.807 120.400 0.246 0.000 2.339 67 K HA 0.445 4.765 4.320 -0.000 0.000 0.286 67 K C 1.192 177.834 176.600 0.070 0.000 1.050 67 K CA -0.263 56.108 56.287 0.139 0.000 0.956 67 K CB 0.437 32.936 32.500 -0.001 0.000 0.990 67 K HN 0.569 nan 8.250 nan 0.000 0.475 68 Y N 5.725 125.913 120.300 -0.186 0.000 2.006 68 Y HA -0.426 4.124 4.550 -0.000 0.000 0.266 68 Y C 1.937 177.339 175.900 -0.830 0.000 1.133 68 Y CA 2.740 60.371 58.100 -0.782 0.000 1.098 68 Y CB -0.374 37.870 38.460 -0.358 0.000 0.969 68 Y HN 0.913 nan 8.280 nan 0.000 0.482 69 N N 0.579 119.024 118.700 -0.426 0.000 2.133 69 N HA -0.271 4.469 4.740 -0.000 0.000 0.193 69 N C 1.375 176.592 175.510 -0.488 0.000 1.012 69 N CA 2.325 55.111 53.050 -0.439 0.000 0.871 69 N CB -0.857 37.530 38.487 -0.167 0.000 1.011 69 N HN 0.687 nan 8.380 nan 0.000 0.435 70 E N 0.460 120.357 120.200 -0.504 0.000 2.016 70 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 70 E C 2.043 178.440 176.600 -0.338 0.000 0.985 70 E CA 1.289 57.293 56.400 -0.661 0.000 0.802 70 E CB -0.498 28.568 29.700 -1.056 0.000 0.762 70 E HN 0.618 nan 8.360 nan 0.000 0.448 71 F N 2.143 121.995 119.950 -0.163 0.000 2.365 71 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 71 F C 2.038 177.844 175.800 0.010 0.000 1.090 71 F CA 1.043 59.061 58.000 0.029 0.000 1.408 71 F CB -0.430 38.624 39.000 0.090 0.000 1.060 71 F HN -0.087 nan 8.300 nan 0.000 0.534 72 E N 1.440 121.250 120.200 -0.650 0.000 2.047 72 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 72 E C 1.815 178.266 176.600 -0.248 0.000 0.987 72 E CA 1.876 57.932 56.400 -0.573 0.000 0.799 72 E CB -0.563 28.471 29.700 -1.112 0.000 0.752 72 E HN 0.327 nan 8.360 nan 0.000 0.449 73 N N 0.339 118.926 118.700 -0.189 0.000 2.036 73 N HA -0.178 4.562 4.740 -0.000 0.000 0.195 73 N C 1.881 177.431 175.510 0.068 0.000 1.037 73 N CA 1.602 54.633 53.050 -0.031 0.000 0.855 73 N CB -0.501 38.025 38.487 0.064 0.000 1.033 73 N HN 0.238 nan 8.380 nan 0.000 0.423 74 L N 0.447 121.786 121.223 0.193 0.000 2.127 74 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 74 L C 2.623 179.637 176.870 0.240 0.000 1.089 74 L CA 0.893 55.940 54.840 0.346 0.000 0.757 74 L CB -0.308 42.032 42.059 0.469 0.000 0.899 74 L HN 0.188 nan 8.230 nan 0.000 0.434 75 R N 0.588 121.035 120.500 -0.089 0.000 2.073 75 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 75 R C 2.451 178.568 176.300 -0.305 0.000 1.134 75 R CA 1.562 57.255 56.100 -0.677 0.000 0.952 75 R CB -0.151 29.696 30.300 -0.756 0.000 0.850 75 R HN 0.366 nan 8.270 nan 0.000 0.433 76 R N -0.069 120.333 120.500 -0.164 0.000 2.070 76 R HA -0.092 4.248 4.340 -0.000 0.000 0.233 76 R C 2.353 178.626 176.300 -0.045 0.000 1.137 76 R CA 1.372 57.413 56.100 -0.098 0.000 0.945 76 R CB -0.681 29.576 30.300 -0.072 0.000 0.845 76 R HN 0.240 nan 8.270 nan 0.000 0.430 77 A N 1.133 123.952 122.820 -0.002 0.000 2.009 77 A HA -0.191 4.129 4.320 -0.000 0.000 0.222 77 A C 2.380 179.948 177.584 -0.028 0.000 1.175 77 A CA 2.126 54.165 52.037 0.005 0.000 0.651 77 A CB -1.174 17.851 19.000 0.042 0.000 0.815 77 A HN 0.532 nan 8.150 nan 0.000 0.459 78 G N -0.069 108.727 108.800 -0.006 0.000 2.404 78 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.214 78 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.214 78 G C 1.418 176.325 174.900 0.013 0.000 1.189 78 G CA 0.891 45.975 45.100 -0.026 0.000 0.789 78 G HN 0.361 nan 8.290 nan 0.000 0.533 79 I N 1.174 121.736 120.570 -0.012 0.000 2.113 79 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 79 I C 2.941 179.069 176.117 0.019 0.000 1.057 79 I CA 1.019 62.321 61.300 0.003 0.000 1.314 79 I CB -1.483 36.493 38.000 -0.040 0.000 1.022 79 I HN 0.030 nan 8.210 nan 0.000 0.408 80 V N 0.606 120.522 119.914 0.003 0.000 2.220 80 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 80 V C 2.620 178.720 176.094 0.011 0.000 1.049 80 V CA 2.425 64.727 62.300 0.004 0.000 1.003 80 V CB -1.079 30.745 31.823 0.002 0.000 0.634 80 V HN 0.437 nan 8.190 nan 0.000 0.444 81 H N 0.516 119.536 119.070 -0.083 0.000 2.357 81 H HA -0.222 4.334 4.556 -0.000 0.000 0.296 81 H C 2.114 177.372 175.328 -0.116 0.000 1.108 81 H CA 2.266 58.252 56.048 -0.103 0.000 1.273 81 H CB -0.365 29.302 29.762 -0.158 0.000 1.367 81 H HN 0.394 nan 8.280 nan 0.000 0.498 82 A N 0.307 123.052 122.820 -0.125 0.000 1.858 82 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 82 A C 2.258 179.622 177.584 -0.367 0.000 1.190 82 A CA 1.859 53.708 52.037 -0.315 0.000 0.617 82 A CB -0.628 18.239 19.000 -0.223 0.000 0.827 82 A HN 0.532 nan 8.150 nan 0.000 0.443 83 D N -0.809 119.538 120.400 -0.088 0.000 2.104 83 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 83 D C 1.980 178.288 176.300 0.012 0.000 0.994 83 D CA 1.182 55.222 54.000 0.066 0.000 0.830 83 D CB -0.286 40.564 40.800 0.083 0.000 0.959 83 D HN 0.201 nan 8.370 nan 0.000 0.452 84 M N 0.371 119.939 119.600 -0.054 0.000 2.073 84 M HA -0.155 4.325 4.480 -0.000 0.000 0.258 84 M C 2.218 178.497 176.300 -0.035 0.000 1.070 84 M CA 1.438 56.718 55.300 -0.034 0.000 1.103 84 M CB -0.719 31.830 32.600 -0.085 0.000 1.321 84 M HN -0.028 nan 8.290 nan 0.000 0.405 85 R N -0.969 119.444 120.500 -0.145 0.000 2.081 85 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 85 R C 2.279 178.618 176.300 0.066 0.000 1.131 85 R CA 1.489 57.568 56.100 -0.034 0.000 0.960 85 R CB -0.845 29.342 30.300 -0.189 0.000 0.856 85 R HN 0.559 nan 8.270 nan 0.000 0.436 86 G N -0.212 108.568 108.800 -0.033 0.000 2.421 86 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.216 86 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.216 86 G C 1.205 176.202 174.900 0.161 0.000 1.171 86 G CA 0.716 45.874 45.100 0.097 0.000 0.775 86 G HN 0.322 nan 8.290 nan 0.000 0.543 87 Y N 2.122 122.431 120.300 0.015 0.000 2.114 87 Y HA -0.118 4.432 4.550 -0.000 0.000 0.284 87 Y C 3.101 178.955 175.900 -0.075 0.000 1.143 87 Y CA 1.750 59.842 58.100 -0.014 0.000 1.135 87 Y CB -0.378 38.065 38.460 -0.029 0.000 0.980 87 Y HN 0.221 nan 8.280 nan 0.000 0.499 88 S N -0.837 114.773 115.700 -0.150 0.000 2.419 88 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 88 S C 0.586 174.814 174.600 -0.621 0.000 1.016 88 S CA 1.535 59.462 58.200 -0.456 0.000 0.974 88 S CB -0.271 62.608 63.200 -0.536 0.000 0.786 88 S HN 0.545 nan 8.310 nan 0.000 0.492 89 Y N -0.048 120.195 120.300 -0.096 0.000 2.725 89 Y HA 0.515 5.065 4.550 -0.000 0.000 0.112 89 Y C -0.082 175.785 175.900 -0.055 0.000 0.888 89 Y CA -0.882 57.173 58.100 -0.075 0.000 1.840 89 Y CB 0.323 38.746 38.460 -0.062 0.000 1.177 89 Y HN -0.014 nan 8.280 nan 0.000 0.263 90 D N -1.219 119.299 120.400 0.197 0.000 2.753 90 D HA 0.320 4.960 4.640 -0.000 0.000 0.224 90 D C 0.076 176.457 176.300 0.136 0.000 1.213 90 D CA -0.536 53.534 54.000 0.116 0.000 0.833 90 D CB 1.657 42.508 40.800 0.084 0.000 1.607 90 D HN 0.197 nan 8.370 nan 0.000 0.463 91 R N 1.208 121.809 120.500 0.169 0.000 2.139 91 R HA -0.118 4.222 4.340 -0.000 0.000 0.243 91 R C 1.501 177.937 176.300 0.228 0.000 1.145 91 R CA 1.115 57.385 56.100 0.283 0.000 0.976 91 R CB -0.015 30.439 30.300 0.257 0.000 0.866 91 R HN 0.283 nan 8.270 nan 0.000 0.449 92 R N 0.456 121.034 120.500 0.131 0.000 2.316 92 R HA -0.042 4.298 4.340 -0.000 0.000 0.202 92 R C 0.919 177.249 176.300 0.050 0.000 1.029 92 R CA 0.832 56.987 56.100 0.092 0.000 1.018 92 R CB 0.156 30.493 30.300 0.062 0.000 0.888 92 R HN 0.282 nan 8.270 nan 0.000 0.471 93 D N -0.270 120.145 120.400 0.024 0.000 2.339 93 D HA 0.003 4.643 4.640 -0.000 0.000 0.217 93 D C -0.253 175.995 176.300 -0.086 0.000 1.050 93 D CA 0.332 54.298 54.000 -0.056 0.000 0.856 93 D CB 0.601 41.324 40.800 -0.128 0.000 0.922 93 D HN -0.037 nan 8.370 nan 0.000 0.518 94 V N 2.189 122.063 119.914 -0.066 0.000 2.470 94 V HA 0.147 4.267 4.120 -0.000 0.000 0.276 94 V C 0.751 176.815 176.094 -0.049 0.000 1.040 94 V CA 0.123 62.329 62.300 -0.156 0.000 1.008 94 V CB 1.011 32.576 31.823 -0.430 0.000 0.990 94 V HN 0.148 nan 8.190 nan 0.000 0.477 95 T N 1.363 115.885 114.554 -0.053 0.000 2.907 95 T HA 0.567 4.917 4.350 -0.000 0.000 0.292 95 T C 1.148 175.854 174.700 0.010 0.000 1.043 95 T CA -0.017 62.085 62.100 0.004 0.000 1.003 95 T CB 1.897 70.761 68.868 -0.007 0.000 1.084 95 T HN 0.605 nan 8.240 nan 0.000 0.483 96 G N 1.306 110.146 108.800 0.067 0.000 2.421 96 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 96 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 96 G C 1.441 176.236 174.900 -0.176 0.000 1.171 96 G CA 1.003 46.139 45.100 0.059 0.000 0.775 96 G HN 0.894 nan 8.290 nan 0.000 0.543 97 R N 0.857 121.247 120.500 -0.183 0.000 2.119 97 R HA -0.141 4.199 4.340 -0.000 0.000 0.246 97 R C 2.651 178.788 176.300 -0.271 0.000 1.146 97 R CA 2.361 58.242 56.100 -0.365 0.000 0.962 97 R CB -0.701 29.556 30.300 -0.072 0.000 0.863 97 R HN 0.310 nan 8.270 nan 0.000 0.442 98 S N 0.260 115.879 115.700 -0.135 0.000 2.351 98 S HA -0.123 4.347 4.470 -0.000 0.000 0.220 98 S C 1.781 176.332 174.600 -0.080 0.000 1.035 98 S CA 1.546 59.700 58.200 -0.077 0.000 1.031 98 S CB -0.364 62.814 63.200 -0.038 0.000 0.928 98 S HN 0.212 nan 8.310 nan 0.000 0.433 99 L N 1.634 122.822 121.223 -0.059 0.000 2.083 99 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 99 L C 2.576 179.405 176.870 -0.068 0.000 1.083 99 L CA 1.502 56.294 54.840 -0.080 0.000 0.752 99 L CB -0.988 41.090 42.059 0.030 0.000 0.899 99 L HN 0.299 nan 8.230 nan 0.000 0.433 100 A N -0.242 122.506 122.820 -0.120 0.000 1.851 100 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 100 A C 2.245 179.781 177.584 -0.081 0.000 1.195 100 A CA 2.053 54.008 52.037 -0.136 0.000 0.622 100 A CB -0.764 17.827 19.000 -0.682 0.000 0.831 100 A HN 0.474 nan 8.150 nan 0.000 0.444 101 N N 0.251 118.857 118.700 -0.157 0.000 2.061 101 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 101 N C 1.977 177.433 175.510 -0.090 0.000 1.030 101 N CA 1.683 54.675 53.050 -0.097 0.000 0.856 101 N CB -0.567 37.863 38.487 -0.095 0.000 1.023 101 N HN 0.483 nan 8.380 nan 0.000 0.424 102 A N 0.649 123.372 122.820 -0.161 0.000 1.859 102 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 102 A C 2.102 179.574 177.584 -0.186 0.000 1.198 102 A CA 1.444 53.311 52.037 -0.283 0.000 0.629 102 A CB -1.333 17.323 19.000 -0.573 0.000 0.830 102 A HN 0.436 nan 8.150 nan 0.000 0.446 103 Y N -0.284 119.964 120.300 -0.087 0.000 2.165 103 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 103 Y C 2.991 178.874 175.900 -0.029 0.000 1.155 103 Y CA 0.913 58.998 58.100 -0.025 0.000 1.164 103 Y CB -0.300 38.177 38.460 0.028 0.000 0.978 103 Y HN 0.391 nan 8.280 nan 0.000 0.513 104 A N -0.112 122.782 122.820 0.123 0.000 1.892 104 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 104 A C 2.133 179.727 177.584 0.016 0.000 1.188 104 A CA 2.121 54.184 52.037 0.043 0.000 0.631 104 A CB -0.876 18.128 19.000 0.007 0.000 0.822 104 A HN 0.564 nan 8.150 nan 0.000 0.447 105 Q N -1.000 118.796 119.800 -0.006 0.000 2.079 105 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 105 Q C 2.116 178.110 176.000 -0.010 0.000 0.974 105 Q CA 2.050 57.841 55.803 -0.020 0.000 0.840 105 Q CB -0.230 28.479 28.738 -0.048 0.000 0.898 105 Q HN 0.678 nan 8.270 nan 0.000 0.430 106 T N 1.533 116.084 114.554 -0.005 0.000 2.674 106 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 106 T C 1.888 176.597 174.700 0.015 0.000 1.039 106 T CA 1.192 63.291 62.100 -0.001 0.000 1.150 106 T CB -0.317 68.565 68.868 0.024 0.000 0.864 106 T HN 0.225 nan 8.240 nan 0.000 0.427 107 L N 0.788 122.051 121.223 0.067 0.000 2.083 107 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 107 L C 3.013 179.932 176.870 0.081 0.000 1.083 107 L CA 1.320 56.206 54.840 0.077 0.000 0.752 107 L CB -0.964 41.157 42.059 0.103 0.000 0.899 107 L HN 0.401 nan 8.230 nan 0.000 0.433 108 G N -0.977 107.851 108.800 0.045 0.000 2.442 108 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 108 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 108 G C 1.558 176.519 174.900 0.101 0.000 1.141 108 G CA 1.352 46.486 45.100 0.057 0.000 0.763 108 G HN 0.310 nan 8.290 nan 0.000 0.554 109 T N 1.306 115.888 114.554 0.047 0.000 2.770 109 T HA 0.021 4.371 4.350 -0.000 0.000 0.263 109 T C 2.415 177.128 174.700 0.021 0.000 1.039 109 T CA 0.835 62.951 62.100 0.027 0.000 1.142 109 T CB -0.137 68.726 68.868 -0.008 0.000 0.868 109 T HN 0.255 nan 8.240 nan 0.000 0.435 110 I N 0.510 121.071 120.570 -0.016 0.000 2.208 110 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 110 I C 2.176 178.312 176.117 0.033 0.000 1.097 110 I CA 1.466 62.718 61.300 -0.081 0.000 1.363 110 I CB -0.469 37.362 38.000 -0.282 0.000 1.051 110 I HN 0.124 nan 8.210 nan 0.000 0.413 111 F N 1.764 121.709 119.950 -0.008 0.000 2.095 111 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 111 F C 2.583 178.406 175.800 0.037 0.000 1.104 111 F CA 2.128 60.160 58.000 0.053 0.000 1.232 111 F CB -0.502 38.547 39.000 0.082 0.000 0.987 111 F HN -0.050 nan 8.300 nan 0.000 0.475 112 T N -0.693 113.923 114.554 0.104 0.000 2.857 112 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 112 T C 1.621 176.296 174.700 -0.042 0.000 1.048 112 T CA 1.779 63.891 62.100 0.021 0.000 1.139 112 T CB -0.094 68.822 68.868 0.081 0.000 0.874 112 T HN 0.312 nan 8.240 nan 0.000 0.455 113 E N -0.029 120.152 120.200 -0.032 0.000 2.256 113 E HA 0.168 4.518 4.350 -0.000 0.000 0.198 113 E C 0.817 177.389 176.600 -0.047 0.000 0.908 113 E CA -0.208 56.169 56.400 -0.038 0.000 0.915 113 E CB 0.179 29.865 29.700 -0.024 0.000 0.890 113 E HN 0.166 nan 8.360 nan 0.000 0.484 114 Q N 1.842 121.611 119.800 -0.051 0.000 2.394 114 Q HA -0.057 4.283 4.340 -0.000 0.000 0.303 114 Q C -1.620 174.357 176.000 -0.038 0.000 1.117 114 Q CA -0.344 55.435 55.803 -0.040 0.000 0.966 114 Q CB 0.536 29.245 28.738 -0.048 0.000 1.275 114 Q HN -0.040 nan 8.270 nan 0.000 0.429 115 P HA -0.159 nan 4.420 nan 0.000 0.215 115 P C -0.539 176.748 177.300 -0.021 0.000 1.157 115 P CA 1.461 64.550 63.100 -0.018 0.000 0.863 115 P CB 0.258 31.958 31.700 -0.001 0.000 0.787 116 K N 0.687 121.096 120.400 0.015 0.000 2.292 116 K HA 0.354 4.674 4.320 -0.000 0.000 0.257 116 K C -2.470 174.178 176.600 0.080 0.000 0.940 116 K CA -2.732 53.572 56.287 0.029 0.000 0.811 116 K CB 2.049 34.581 32.500 0.052 0.000 1.120 116 K HN -0.119 nan 8.250 nan 0.000 0.428 117 P HA -0.048 nan 4.420 nan 0.000 0.271 117 P C -0.937 176.576 177.300 0.356 0.000 1.233 117 P CA -0.171 63.032 63.100 0.171 0.000 0.789 117 P CB 0.380 32.164 31.700 0.140 0.000 0.951 118 Y N 0.481 120.905 120.300 0.206 0.000 2.404 118 Y HA 0.102 4.652 4.550 -0.000 0.000 0.344 118 Y C 1.172 177.185 175.900 0.188 0.000 0.995 118 Y CA -0.407 57.798 58.100 0.175 0.000 1.201 118 Y CB 0.008 38.578 38.460 0.183 0.000 1.151 118 Y HN 0.362 nan 8.280 nan 0.000 0.517 119 E N 3.519 123.824 120.200 0.175 0.000 2.222 119 E HA 0.259 4.609 4.350 -0.000 0.000 0.312 119 E C -0.847 175.840 176.600 0.145 0.000 1.263 119 E CA -0.062 56.403 56.400 0.108 0.000 1.356 119 E CB 0.041 29.768 29.700 0.046 0.000 1.180 119 E HN 0.201 nan 8.360 nan 0.000 0.494 120 V N 1.167 121.216 119.914 0.225 0.000 3.007 120 V HA 0.406 4.526 4.120 -0.000 0.000 0.311 120 V C -0.491 175.709 176.094 0.176 0.000 1.120 120 V CA -0.930 61.496 62.300 0.210 0.000 0.980 120 V CB 2.539 34.523 31.823 0.268 0.000 1.033 120 V HN 0.344 nan 8.190 nan 0.000 0.429 121 E N 1.898 122.133 120.200 0.058 0.000 2.278 121 E HA 0.690 5.040 4.350 -0.000 0.000 0.272 121 E C -1.860 174.657 176.600 -0.138 0.000 0.890 121 E CA -0.439 55.959 56.400 -0.004 0.000 0.770 121 E CB 1.975 31.680 29.700 0.009 0.000 1.212 121 E HN 0.627 nan 8.360 nan 0.000 0.415 122 I N 2.660 123.120 120.570 -0.183 0.000 2.646 122 I HA 0.472 4.642 4.170 -0.000 0.000 0.299 122 I C -0.807 175.143 176.117 -0.279 0.000 1.036 122 I CA -1.117 59.964 61.300 -0.364 0.000 1.074 122 I CB 2.014 39.717 38.000 -0.496 0.000 1.258 122 I HN 0.538 nan 8.210 nan 0.000 0.430 123 C N 5.985 125.078 119.300 -0.345 0.000 2.364 123 C HA 0.699 5.159 4.460 -0.000 0.000 0.324 123 C C -0.582 174.386 174.990 -0.036 0.000 1.234 123 C CA -0.287 58.656 59.018 -0.125 0.000 1.417 123 C CB 0.682 28.391 27.740 -0.052 0.000 2.101 123 C HN 0.528 nan 8.230 nan 0.000 0.466 124 V N 5.954 125.946 119.914 0.129 0.000 2.384 124 V HA 0.747 4.867 4.120 -0.000 0.000 0.287 124 V C 0.522 176.812 176.094 0.327 0.000 1.020 124 V CA -0.089 62.369 62.300 0.264 0.000 0.850 124 V CB 1.326 33.321 31.823 0.287 0.000 0.987 124 V HN 1.093 nan 8.190 nan 0.000 0.436 125 A N 4.418 127.464 122.820 0.376 0.000 2.331 125 A HA 0.812 5.132 4.320 -0.000 0.000 0.320 125 A C -0.447 177.334 177.584 0.328 0.000 1.138 125 A CA -0.559 51.686 52.037 0.347 0.000 0.790 125 A CB 1.190 20.446 19.000 0.427 0.000 1.206 125 A HN 0.845 nan 8.150 nan 0.000 0.470 126 E N 1.181 121.535 120.200 0.257 0.000 2.277 126 E HA 0.670 5.020 4.350 -0.000 0.000 0.266 126 E C -1.883 174.815 176.600 0.162 0.000 0.901 126 E CA -0.684 55.848 56.400 0.221 0.000 0.782 126 E CB 2.211 32.042 29.700 0.218 0.000 1.228 126 E HN 0.668 nan 8.360 nan 0.000 0.424 127 V N 3.416 123.415 119.914 0.142 0.000 2.655 127 V HA 0.560 4.680 4.120 -0.000 0.000 0.301 127 V C 0.106 176.246 176.094 0.077 0.000 1.082 127 V CA 0.076 62.432 62.300 0.093 0.000 0.899 127 V CB 1.201 33.075 31.823 0.085 0.000 1.014 127 V HN 0.867 nan 8.190 nan 0.000 0.429 128 G N 5.454 114.288 108.800 0.055 0.000 2.905 128 G HA2 0.040 4.000 3.960 -0.000 0.000 0.233 128 G HA3 0.040 4.000 3.960 -0.000 0.000 0.233 128 G C 0.079 175.005 174.900 0.045 0.000 1.243 128 G CA -0.030 45.098 45.100 0.047 0.000 0.856 128 G HN 0.951 nan 8.290 nan 0.000 0.594 129 R N -0.580 119.946 120.500 0.042 0.000 2.738 129 R HA 0.203 4.543 4.340 -0.000 0.000 0.268 129 R C 1.901 178.217 176.300 0.026 0.000 1.062 129 R CA -0.064 56.059 56.100 0.039 0.000 1.158 129 R CB 0.546 30.869 30.300 0.038 0.000 1.046 129 R HN 0.302 nan 8.270 nan 0.000 0.493 130 V N 1.598 121.526 119.914 0.024 0.000 2.242 130 V HA -0.369 3.751 4.120 -0.000 0.000 0.257 130 V C 1.991 178.091 176.094 0.011 0.000 1.073 130 V CA 2.412 64.721 62.300 0.016 0.000 1.058 130 V CB -1.331 30.502 31.823 0.016 0.000 0.664 130 V HN 1.069 nan 8.190 nan 0.000 0.451 131 G N -1.320 107.488 108.800 0.012 0.000 2.456 131 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.213 131 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.213 131 G C 0.932 175.837 174.900 0.009 0.000 1.215 131 G CA 0.760 45.866 45.100 0.009 0.000 0.805 131 G HN 0.579 nan 8.290 nan 0.000 0.537 132 S N 1.873 117.580 115.700 0.012 0.000 2.952 132 S HA -0.009 4.461 4.470 -0.000 0.000 0.351 132 S C -0.662 173.943 174.600 0.009 0.000 1.211 132 S CA 0.192 58.400 58.200 0.012 0.000 1.002 132 S CB 0.821 64.032 63.200 0.018 0.000 0.702 132 S HN 0.279 nan 8.310 nan 0.000 0.495 133 P HA 0.097 nan 4.420 nan 0.000 0.249 133 P C -0.046 177.258 177.300 0.006 0.000 1.229 133 P CA -0.099 63.004 63.100 0.004 0.000 0.788 133 P CB 0.129 31.831 31.700 0.005 0.000 1.072 134 K N 2.048 122.455 120.400 0.011 0.000 2.485 134 K HA 0.264 4.584 4.320 -0.000 0.000 0.277 134 K C -0.169 176.439 176.600 0.013 0.000 0.990 134 K CA -0.003 56.292 56.287 0.014 0.000 0.994 134 K CB -0.181 32.331 32.500 0.020 0.000 0.906 134 K HN 0.007 nan 8.250 nan 0.000 0.488 135 A N 6.341 129.170 122.820 0.015 0.000 2.327 135 A HA 0.438 4.758 4.320 -0.000 0.000 0.283 135 A C -2.104 175.491 177.584 0.019 0.000 1.127 135 A CA -1.465 50.583 52.037 0.017 0.000 0.810 135 A CB -0.328 18.690 19.000 0.030 0.000 1.066 135 A HN 0.796 nan 8.150 nan 0.000 0.492 136 P HA 0.068 nan 4.420 nan 0.000 0.269 136 P C -0.709 176.600 177.300 0.014 0.000 1.205 136 P CA 0.283 63.400 63.100 0.028 0.000 0.780 136 P CB 0.496 32.209 31.700 0.022 0.000 0.858 137 Q N 0.654 120.465 119.800 0.019 0.000 2.413 137 Q HA 0.654 4.994 4.340 -0.000 0.000 0.276 137 Q C -1.788 174.179 176.000 -0.055 0.000 1.099 137 Q CA -0.668 55.102 55.803 -0.054 0.000 0.814 137 Q CB 1.344 30.063 28.738 -0.032 0.000 1.379 137 Q HN 0.233 nan 8.270 nan 0.000 0.436 138 L N 2.553 123.646 121.223 -0.217 0.000 2.354 138 L HA 0.642 4.982 4.340 -0.000 0.000 0.264 138 L C -1.507 175.144 176.870 -0.365 0.000 1.008 138 L CA -0.425 54.321 54.840 -0.156 0.000 0.819 138 L CB 2.047 44.020 42.059 -0.142 0.000 1.339 138 L HN 0.719 nan 8.230 nan 0.000 0.420 139 Y N 0.843 121.137 120.300 -0.009 0.000 2.504 139 Y HA 0.656 5.206 4.550 -0.000 0.000 0.344 139 Y C -0.398 175.481 175.900 -0.036 0.000 1.023 139 Y CA -0.740 57.350 58.100 -0.016 0.000 1.020 139 Y CB 2.272 40.746 38.460 0.024 0.000 1.282 139 Y HN 0.376 nan 8.280 nan 0.000 0.454 140 R N 2.876 123.437 120.500 0.102 0.000 2.561 140 R HA 0.757 5.097 4.340 -0.000 0.000 0.297 140 R C -2.081 174.224 176.300 0.008 0.000 0.969 140 R CA -0.768 55.341 56.100 0.014 0.000 0.879 140 R CB 1.165 31.442 30.300 -0.039 0.000 1.178 140 R HN 0.675 nan 8.270 nan 0.000 0.445 141 I N 2.562 123.114 120.570 -0.030 0.000 2.509 141 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 141 I C 0.322 176.397 176.117 -0.071 0.000 1.020 141 I CA -0.443 60.834 61.300 -0.038 0.000 1.088 141 I CB 2.141 40.136 38.000 -0.009 0.000 1.267 141 I HN 0.623 nan 8.210 nan 0.000 0.430 142 T N 0.830 115.312 114.554 -0.121 0.000 2.952 142 T HA 0.354 4.704 4.350 -0.000 0.000 0.286 142 T C 1.093 175.660 174.700 -0.221 0.000 1.024 142 T CA -0.518 61.475 62.100 -0.177 0.000 1.029 142 T CB 0.719 69.380 68.868 -0.346 0.000 1.094 142 T HN 0.622 nan 8.240 nan 0.000 0.515 143 Y N 0.647 120.930 120.300 -0.029 0.000 2.332 143 Y HA -0.160 4.390 4.550 -0.000 0.000 0.283 143 Y C 1.548 177.353 175.900 -0.158 0.000 1.186 143 Y CA 1.568 59.677 58.100 0.016 0.000 1.266 143 Y CB -1.013 37.504 38.460 0.094 0.000 0.973 143 Y HN 0.688 nan 8.280 nan 0.000 0.548 144 D N -0.548 119.316 120.400 -0.893 0.000 2.379 144 D HA 0.165 4.805 4.640 -0.000 0.000 0.208 144 D C 1.471 177.501 176.300 -0.451 0.000 1.065 144 D CA 0.498 53.887 54.000 -1.018 0.000 0.848 144 D CB 0.022 40.068 40.800 -1.257 0.000 0.949 144 D HN 0.518 nan 8.370 nan 0.000 0.509 145 G N -0.010 108.615 108.800 -0.293 0.000 2.356 145 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.233 145 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.233 145 G C -0.293 174.520 174.900 -0.144 0.000 1.105 145 G CA 0.012 45.027 45.100 -0.142 0.000 0.861 145 G HN 0.350 nan 8.290 nan 0.000 0.493 146 S N -0.344 115.247 115.700 -0.181 0.000 2.532 146 S HA 0.868 5.338 4.470 -0.000 0.000 0.301 146 S C 0.274 174.822 174.600 -0.086 0.000 1.083 146 S CA -0.290 57.826 58.200 -0.140 0.000 1.025 146 S CB 1.872 64.958 63.200 -0.191 0.000 1.056 146 S HN 1.148 nan 8.310 nan 0.000 0.494 147 I N -0.385 120.159 120.570 -0.042 0.000 2.865 147 I HA 0.922 5.092 4.170 -0.000 0.000 0.302 147 I C -0.929 175.194 176.117 0.011 0.000 1.140 147 I CA -1.340 59.965 61.300 0.009 0.000 1.021 147 I CB 1.983 40.024 38.000 0.070 0.000 1.233 147 I HN 0.475 nan 8.210 nan 0.000 0.427 148 V N 0.196 120.121 119.914 0.018 0.000 3.078 148 V HA 0.632 4.752 4.120 -0.000 0.000 0.311 148 V C -1.521 174.527 176.094 -0.076 0.000 1.138 148 V CA -0.537 61.741 62.300 -0.036 0.000 1.007 148 V CB 2.130 33.904 31.823 -0.082 0.000 1.045 148 V HN 0.885 nan 8.190 nan 0.000 0.432 149 D N 0.550 120.845 120.400 -0.174 0.000 2.458 149 D HA 0.385 5.025 4.640 -0.000 0.000 0.258 149 D C -0.349 175.744 176.300 -0.344 0.000 1.134 149 D CA -0.208 53.569 54.000 -0.372 0.000 0.915 149 D CB 1.695 42.259 40.800 -0.393 0.000 1.028 149 D HN 0.648 nan 8.370 nan 0.000 0.508 150 E N 0.756 120.754 120.200 -0.337 0.000 2.313 150 E HA 0.120 4.470 4.350 -0.000 0.000 0.276 150 E C 0.635 177.030 176.600 -0.342 0.000 1.031 150 E CA -0.015 56.174 56.400 -0.353 0.000 0.857 150 E CB 1.321 30.806 29.700 -0.360 0.000 1.040 150 E HN 0.288 nan 8.360 nan 0.000 0.408 151 Q N 1.707 121.281 119.800 -0.377 0.000 2.281 151 Q HA 0.105 4.445 4.340 -0.000 0.000 0.215 151 Q C 0.467 176.399 176.000 -0.113 0.000 0.867 151 Q CA 0.199 55.843 55.803 -0.265 0.000 0.940 151 Q CB 0.601 29.171 28.738 -0.281 0.000 1.111 151 Q HN 0.678 nan 8.270 nan 0.000 0.513 152 H N -1.049 117.827 119.070 -0.324 0.000 2.317 152 H HA 0.186 4.742 4.556 -0.000 0.000 0.291 152 H C -0.114 174.926 175.328 -0.480 0.000 0.999 152 H CA 0.024 55.772 56.048 -0.499 0.000 1.336 152 H CB 0.920 30.261 29.762 -0.702 0.000 1.485 152 H HN 0.059 nan 8.280 nan 0.000 0.597 153 F N -0.788 118.983 119.950 -0.298 0.000 2.713 153 F HA 0.638 5.165 4.527 -0.000 0.000 0.311 153 F C -1.976 173.721 175.800 -0.171 0.000 1.141 153 F CA -1.319 56.532 58.000 -0.249 0.000 0.939 153 F CB 1.252 40.077 39.000 -0.292 0.000 1.325 153 F HN -0.282 nan 8.300 nan 0.000 0.453 154 V N 2.189 122.142 119.914 0.066 0.000 2.686 154 V HA 0.719 4.839 4.120 -0.000 0.000 0.306 154 V C -1.050 175.103 176.094 0.099 0.000 1.065 154 V CA -0.786 61.519 62.300 0.007 0.000 0.894 154 V CB 1.848 33.632 31.823 -0.064 0.000 1.004 154 V HN 0.833 nan 8.190 nan 0.000 0.424 155 V N 6.100 126.073 119.914 0.097 0.000 2.680 155 V HA 0.768 4.888 4.120 -0.000 0.000 0.309 155 V C -0.258 175.851 176.094 0.026 0.000 1.052 155 V CA -0.426 61.917 62.300 0.071 0.000 0.908 155 V CB 1.775 33.656 31.823 0.098 0.000 1.001 155 V HN 0.983 nan 8.190 nan 0.000 0.431 156 M N 2.422 122.027 119.600 0.008 0.000 2.562 156 M HA 0.854 5.334 4.480 -0.000 0.000 0.281 156 M C -0.343 175.952 176.300 -0.009 0.000 1.195 156 M CA -0.360 54.937 55.300 -0.005 0.000 0.888 156 M CB 2.258 34.840 32.600 -0.029 0.000 1.731 156 M HN 1.290 nan 8.290 nan 0.000 0.493 157 G N 0.347 109.145 108.800 -0.002 0.000 2.788 157 G HA2 0.449 4.409 3.960 -0.000 0.000 0.686 157 G HA3 0.449 4.409 3.960 -0.000 0.000 0.686 157 G C 0.116 175.021 174.900 0.008 0.000 1.147 157 G CA -0.059 45.040 45.100 -0.001 0.000 0.755 157 G HN 2.621 nan 8.290 nan 0.000 0.634 158 G N 0.387 109.194 108.800 0.012 0.000 2.574 158 G HA2 0.268 4.228 3.960 -0.000 0.000 0.282 158 G HA3 0.268 4.228 3.960 -0.000 0.000 0.282 158 G C 0.757 175.665 174.900 0.014 0.000 1.257 158 G CA 1.187 46.295 45.100 0.013 0.000 0.956 158 G HN 2.768 nan 8.290 nan 0.000 0.560 159 T N -2.107 112.453 114.554 0.011 0.000 2.727 159 T HA 0.545 4.895 4.350 -0.000 0.000 0.298 159 T C 1.527 176.235 174.700 0.012 0.000 0.942 159 T CA 0.804 62.911 62.100 0.012 0.000 0.997 159 T CB 1.140 70.014 68.868 0.009 0.000 0.917 159 T HN 1.591 nan 8.240 nan 0.000 0.487 160 T N 0.855 115.419 114.554 0.017 0.000 2.894 160 T HA -0.008 4.342 4.350 -0.000 0.000 0.258 160 T C 1.486 176.199 174.700 0.022 0.000 1.043 160 T CA 0.404 62.517 62.100 0.021 0.000 1.141 160 T CB -0.452 68.433 68.868 0.028 0.000 0.873 160 T HN 0.655 nan 8.240 nan 0.000 0.449 161 E N 2.357 122.570 120.200 0.021 0.000 2.181 161 E HA -0.202 4.148 4.350 -0.000 0.000 0.225 161 E C -0.338 176.272 176.600 0.015 0.000 1.073 161 E CA 2.208 58.620 56.400 0.020 0.000 0.916 161 E CB -1.256 28.453 29.700 0.016 0.000 0.793 161 E HN 0.535 nan 8.360 nan 0.000 0.472 162 P HA -0.129 nan 4.420 nan 0.000 0.215 162 P C 1.633 178.927 177.300 -0.010 0.000 1.157 162 P CA 1.439 64.538 63.100 -0.001 0.000 0.859 162 P CB -0.150 31.548 31.700 -0.003 0.000 0.786 163 I N 0.028 120.591 120.570 -0.011 0.000 2.286 163 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 163 I C 2.699 178.794 176.117 -0.037 0.000 1.115 163 I CA 1.291 62.573 61.300 -0.029 0.000 1.392 163 I CB -0.967 37.021 38.000 -0.021 0.000 1.065 163 I HN -0.086 nan 8.210 nan 0.000 0.418 164 A N 1.509 124.336 122.820 0.011 0.000 1.851 164 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 164 A C 2.519 180.126 177.584 0.038 0.000 1.195 164 A CA 2.986 55.063 52.037 0.067 0.000 0.622 164 A CB -1.404 17.650 19.000 0.091 0.000 0.831 164 A HN 0.513 nan 8.150 nan 0.000 0.444 165 T N -1.567 113.002 114.554 0.025 0.000 2.746 165 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 165 T C 1.975 176.658 174.700 -0.028 0.000 1.039 165 T CA 1.882 63.993 62.100 0.018 0.000 1.142 165 T CB -0.844 68.034 68.868 0.016 0.000 0.866 165 T HN 0.736 nan 8.240 nan 0.000 0.444 166 A N 1.620 124.409 122.820 -0.052 0.000 1.986 166 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 166 A C 2.458 179.959 177.584 -0.138 0.000 1.171 166 A CA 1.893 53.884 52.037 -0.077 0.000 0.640 166 A CB -0.671 18.285 19.000 -0.074 0.000 0.811 166 A HN 0.471 nan 8.150 nan 0.000 0.451 167 M N -1.907 117.549 119.600 -0.240 0.000 2.299 167 M HA 0.062 4.542 4.480 -0.000 0.000 0.264 167 M C 2.162 178.236 176.300 -0.378 0.000 1.095 167 M CA 1.044 56.039 55.300 -0.508 0.000 1.165 167 M CB -1.055 30.879 32.600 -1.109 0.000 1.349 167 M HN 0.520 nan 8.290 nan 0.000 0.446 168 R N 1.183 121.609 120.500 -0.123 0.000 2.153 168 R HA -0.181 4.159 4.340 -0.000 0.000 0.252 168 R C -0.045 176.321 176.300 0.110 0.000 1.158 168 R CA 1.474 57.674 56.100 0.166 0.000 0.975 168 R CB 0.082 30.475 30.300 0.155 0.000 0.871 168 R HN 0.431 nan 8.270 nan 0.000 0.450 169 E N -1.056 119.160 120.200 0.027 0.000 3.167 169 E HA 0.107 4.457 4.350 -0.000 0.000 0.212 169 E C -0.626 175.967 176.600 -0.011 0.000 1.143 169 E CA -0.173 56.241 56.400 0.024 0.000 1.002 169 E CB 1.440 31.151 29.700 0.017 0.000 1.315 169 E HN 0.117 nan 8.360 nan 0.000 0.422 170 S N 0.831 116.524 115.700 -0.011 0.000 2.436 170 S HA -0.032 4.438 4.470 -0.000 0.000 0.207 170 S C -0.912 173.672 174.600 -0.027 0.000 0.847 170 S CA -0.480 57.695 58.200 -0.042 0.000 1.623 170 S CB -0.043 63.108 63.200 -0.080 0.000 1.267 170 S HN 0.445 nan 8.310 nan 0.000 0.591 171 Y N 2.715 122.948 120.300 -0.112 0.000 2.352 171 Y HA 0.803 5.353 4.550 -0.000 0.000 0.326 171 Y C -0.078 175.777 175.900 -0.076 0.000 1.166 171 Y CA -0.252 57.792 58.100 -0.093 0.000 1.182 171 Y CB 0.928 39.370 38.460 -0.030 0.000 1.216 171 Y HN 0.261 nan 8.280 nan 0.000 0.474 172 R N 2.761 122.647 120.500 -1.023 0.000 2.680 172 R HA 0.715 5.055 4.340 -0.000 0.000 0.269 172 R C -1.226 174.547 176.300 -0.878 0.000 1.026 172 R CA -0.925 54.735 56.100 -0.735 0.000 0.889 172 R CB 1.730 31.825 30.300 -0.342 0.000 1.241 172 R HN 0.835 nan 8.270 nan 0.000 0.463 173 A N 0.698 123.233 122.820 -0.474 0.000 2.346 173 A HA 0.207 4.527 4.320 -0.000 0.000 0.252 173 A C 0.322 177.816 177.584 -0.150 0.000 1.089 173 A CA 0.842 52.727 52.037 -0.253 0.000 0.797 173 A CB 0.035 18.972 19.000 -0.105 0.000 1.047 173 A HN 0.967 nan 8.150 nan 0.000 0.494 174 D N -1.778 118.591 120.400 -0.052 0.000 3.059 174 D HA -0.180 4.460 4.640 -0.000 0.000 0.222 174 D C -0.051 176.255 176.300 0.009 0.000 1.185 174 D CA 1.160 55.156 54.000 -0.007 0.000 0.904 174 D CB -1.461 39.327 40.800 -0.019 0.000 1.122 174 D HN 0.578 nan 8.370 nan 0.000 0.410 175 L N 1.055 122.258 121.223 -0.033 0.000 2.700 175 L HA -0.022 4.318 4.340 -0.000 0.000 0.272 175 L C 0.675 177.582 176.870 0.062 0.000 1.176 175 L CA 0.207 55.019 54.840 -0.046 0.000 0.961 175 L CB 0.085 42.056 42.059 -0.147 0.000 1.249 175 L HN 0.203 nan 8.230 nan 0.000 0.487 176 D N 3.109 123.526 120.400 0.028 0.000 2.505 176 D HA -0.217 4.423 4.640 -0.000 0.000 0.229 176 D C 0.909 177.201 176.300 -0.013 0.000 1.215 176 D CA 0.190 54.221 54.000 0.052 0.000 0.880 176 D CB 0.732 41.533 40.800 0.002 0.000 1.228 176 D HN 0.450 nan 8.370 nan 0.000 0.497 177 L N 2.507 123.743 121.223 0.022 0.000 1.976 177 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 177 L C 2.150 178.893 176.870 -0.211 0.000 1.071 177 L CA 2.313 57.042 54.840 -0.186 0.000 0.746 177 L CB -1.027 41.052 42.059 0.032 0.000 0.890 177 L HN 0.764 nan 8.230 nan 0.000 0.432 178 E N -0.479 119.662 120.200 -0.097 0.000 2.070 178 E HA -0.293 4.057 4.350 -0.000 0.000 0.197 178 E C 2.007 178.545 176.600 -0.104 0.000 1.004 178 E CA 1.456 57.805 56.400 -0.086 0.000 0.805 178 E CB -0.239 29.433 29.700 -0.047 0.000 0.744 178 E HN 0.653 nan 8.360 nan 0.000 0.451 179 A N 1.318 124.078 122.820 -0.100 0.000 1.877 179 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 179 A C 2.454 179.958 177.584 -0.133 0.000 1.186 179 A CA 2.116 54.093 52.037 -0.099 0.000 0.620 179 A CB -0.924 18.026 19.000 -0.084 0.000 0.822 179 A HN 0.439 nan 8.150 nan 0.000 0.443 180 A N -0.553 122.149 122.820 -0.196 0.000 1.908 180 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 180 A C 2.213 179.669 177.584 -0.214 0.000 1.181 180 A CA 1.919 53.811 52.037 -0.242 0.000 0.627 180 A CB -1.020 17.694 19.000 -0.476 0.000 0.818 180 A HN 0.463 nan 8.150 nan 0.000 0.445 181 V N -0.144 119.638 119.914 -0.220 0.000 2.407 181 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 181 V C 2.733 178.764 176.094 -0.106 0.000 1.055 181 V CA 1.923 64.131 62.300 -0.153 0.000 1.049 181 V CB -1.445 30.303 31.823 -0.125 0.000 0.662 181 V HN 0.623 nan 8.190 nan 0.000 0.455 182 G N 0.235 108.975 108.800 -0.100 0.000 2.404 182 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.214 182 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.214 182 G C 1.465 176.317 174.900 -0.080 0.000 1.189 182 G CA 0.758 45.811 45.100 -0.078 0.000 0.789 182 G HN 0.330 nan 8.290 nan 0.000 0.533 183 I N 2.138 122.653 120.570 -0.091 0.000 2.181 183 I HA -0.280 3.890 4.170 -0.000 0.000 0.247 183 I C 3.116 179.173 176.117 -0.100 0.000 1.081 183 I CA 1.625 62.870 61.300 -0.092 0.000 1.340 183 I CB -1.307 36.641 38.000 -0.087 0.000 1.036 183 I HN 0.284 nan 8.210 nan 0.000 0.417 184 A N -0.078 122.683 122.820 -0.098 0.000 1.878 184 A HA -0.077 4.243 4.320 -0.000 0.000 0.213 184 A C 2.510 180.051 177.584 -0.071 0.000 1.192 184 A CA 1.221 53.202 52.037 -0.093 0.000 0.619 184 A CB -1.081 17.868 19.000 -0.085 0.000 0.837 184 A HN 0.224 nan 8.150 nan 0.000 0.446 185 V N 0.937 120.813 119.914 -0.062 0.000 2.688 185 V HA -0.217 3.903 4.120 -0.000 0.000 0.256 185 V C 1.909 177.976 176.094 -0.044 0.000 1.084 185 V CA 2.401 64.674 62.300 -0.045 0.000 1.103 185 V CB -0.813 30.985 31.823 -0.041 0.000 0.688 185 V HN 0.558 nan 8.190 nan 0.000 0.480 186 N N 0.351 119.019 118.700 -0.054 0.000 2.305 186 N HA 0.060 4.800 4.740 -0.000 0.000 0.179 186 N C 1.863 177.340 175.510 -0.054 0.000 1.019 186 N CA 1.364 54.384 53.050 -0.050 0.000 0.869 186 N CB -0.273 38.183 38.487 -0.052 0.000 1.000 186 N HN 0.512 nan 8.380 nan 0.000 0.431 187 A N 1.156 123.932 122.820 -0.072 0.000 2.076 187 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 187 A C 2.277 179.827 177.584 -0.056 0.000 1.160 187 A CA 0.891 52.880 52.037 -0.080 0.000 0.653 187 A CB -0.503 18.421 19.000 -0.127 0.000 0.801 187 A HN 0.192 nan 8.150 nan 0.000 0.455 188 L N -1.552 119.643 121.223 -0.046 0.000 2.102 188 L HA -0.072 4.268 4.340 -0.000 0.000 0.202 188 L C 2.818 179.674 176.870 -0.023 0.000 1.076 188 L CA 0.598 55.420 54.840 -0.030 0.000 0.761 188 L CB -0.435 41.610 42.059 -0.023 0.000 0.921 188 L HN 0.277 nan 8.230 nan 0.000 0.444 189 R N 0.316 120.801 120.500 -0.025 0.000 2.094 189 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 189 R C 1.339 177.628 176.300 -0.018 0.000 1.137 189 R CA 1.099 57.187 56.100 -0.020 0.000 0.943 189 R CB -0.569 29.718 30.300 -0.022 0.000 0.850 189 R HN 0.386 nan 8.270 nan 0.000 0.433 190 Q N 0.482 120.268 119.800 -0.023 0.000 2.513 190 Q HA 0.220 4.560 4.340 -0.000 0.000 0.227 190 Q C -0.874 175.116 176.000 -0.017 0.000 1.257 190 Q CA 0.138 55.929 55.803 -0.020 0.000 0.915 190 Q CB 0.120 28.844 28.738 -0.024 0.000 1.507 190 Q HN 0.481 nan 8.270 nan 0.000 0.543 191 G N 2.182 110.975 108.800 -0.012 0.000 2.492 191 G HA2 0.347 4.307 3.960 -0.000 0.000 0.283 191 G HA3 0.347 4.307 3.960 -0.000 0.000 0.283 191 G C -0.151 174.746 174.900 -0.005 0.000 1.274 191 G CA -0.410 44.685 45.100 -0.008 0.000 1.215 191 G HN 1.028 nan 8.290 nan 0.000 0.598 202 D N 0.227 120.625 120.400 -0.005 0.000 3.256 202 D HA 0.386 5.026 4.640 -0.000 0.000 0.332 202 D C -0.316 175.981 176.300 -0.004 0.000 1.327 202 D CA 0.218 54.215 54.000 -0.004 0.000 0.735 202 D CB 1.219 42.014 40.800 -0.008 0.000 1.280 202 D HN 0.128 nan 8.370 nan 0.000 0.572 203 V N 0.611 120.524 119.914 -0.002 0.000 3.816 203 V HA 0.461 4.581 4.120 -0.000 0.000 0.281 203 V C 1.214 177.309 176.094 0.001 0.000 1.027 203 V CA 0.428 62.727 62.300 -0.002 0.000 1.032 203 V CB 1.082 32.904 31.823 -0.001 0.000 1.226 203 V HN 0.375 nan 8.190 nan 0.000 0.448 204 A N 1.637 124.459 122.820 0.002 0.000 2.305 204 A HA 0.215 4.535 4.320 -0.000 0.000 0.236 204 A C 1.026 178.616 177.584 0.011 0.000 1.392 204 A CA 0.990 53.031 52.037 0.007 0.000 1.205 204 A CB -0.801 18.203 19.000 0.006 0.000 0.881 204 A HN 0.743 nan 8.150 nan 0.000 0.558 205 S N 0.434 116.140 115.700 0.011 0.000 2.912 205 S HA 0.632 5.102 4.470 -0.000 0.000 0.184 205 S C -0.263 174.348 174.600 0.019 0.000 1.390 205 S CA -0.431 57.776 58.200 0.013 0.000 1.088 205 S CB -0.832 62.373 63.200 0.007 0.000 1.284 205 S HN 0.437 nan 8.310 nan 0.000 0.502 206 L N 0.913 122.153 121.223 0.029 0.000 2.357 206 L HA 0.664 5.004 4.340 -0.000 0.000 0.244 206 L C -0.506 176.402 176.870 0.064 0.000 1.115 206 L CA -1.005 53.860 54.840 0.042 0.000 0.919 206 L CB 1.759 43.840 42.059 0.037 0.000 1.532 206 L HN 0.258 nan 8.230 nan 0.000 0.416 207 E N 0.915 121.168 120.200 0.089 0.000 2.235 207 E HA 0.534 4.884 4.350 -0.000 0.000 0.252 207 E C -2.003 174.674 176.600 0.128 0.000 0.886 207 E CA -0.392 56.086 56.400 0.131 0.000 0.767 207 E CB 1.934 31.742 29.700 0.180 0.000 1.205 207 E HN 0.338 nan 8.360 nan 0.000 0.421 208 V N 2.846 122.823 119.914 0.105 0.000 2.495 208 V HA 0.858 4.978 4.120 -0.000 0.000 0.298 208 V C -0.185 175.954 176.094 0.075 0.000 1.031 208 V CA -0.459 61.898 62.300 0.096 0.000 0.871 208 V CB 1.271 33.127 31.823 0.054 0.000 0.988 208 V HN 0.787 nan 8.190 nan 0.000 0.432 209 A N 3.725 126.603 122.820 0.097 0.000 2.569 209 A HA 0.981 5.301 4.320 -0.000 0.000 0.290 209 A C -1.427 176.195 177.584 0.064 0.000 1.136 209 A CA -0.680 51.325 52.037 -0.052 0.000 0.710 209 A CB 2.290 21.148 19.000 -0.236 0.000 1.303 209 A HN 1.060 nan 8.150 nan 0.000 0.413 210 V N -0.056 119.786 119.914 -0.120 0.000 3.147 210 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 210 V C -1.835 174.256 176.094 -0.004 0.000 1.209 210 V CA -0.569 61.800 62.300 0.116 0.000 1.023 210 V CB 2.066 33.990 31.823 0.169 0.000 1.059 210 V HN 0.908 nan 8.190 nan 0.000 0.435 211 L N 4.057 125.404 121.223 0.206 0.000 2.426 211 L HA 0.522 4.862 4.340 -0.000 0.000 0.255 211 L C -0.260 176.660 176.870 0.084 0.000 1.080 211 L CA -0.102 54.847 54.840 0.183 0.000 0.960 211 L CB 0.458 42.719 42.059 0.337 0.000 1.326 211 L HN 0.688 nan 8.230 nan 0.000 0.441 212 D N 1.375 121.802 120.400 0.045 0.000 2.349 212 D HA -0.062 4.578 4.640 -0.000 0.000 0.266 212 D C 1.002 177.302 176.300 -0.000 0.000 1.293 212 D CA 0.389 54.391 54.000 0.004 0.000 0.926 212 D CB 0.947 41.760 40.800 0.021 0.000 1.090 212 D HN 0.571 nan 8.370 nan 0.000 0.502 213 Q N 2.665 122.441 119.800 -0.040 0.000 2.437 213 Q HA -0.153 4.187 4.340 -0.000 0.000 0.210 213 Q C 1.511 177.504 176.000 -0.011 0.000 0.972 213 Q CA 1.045 56.837 55.803 -0.020 0.000 0.903 213 Q CB 0.178 28.888 28.738 -0.047 0.000 0.967 213 Q HN 0.533 nan 8.270 nan 0.000 0.486 214 S N -0.401 115.290 115.700 -0.015 0.000 2.402 214 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 214 S C 0.916 175.520 174.600 0.008 0.000 1.021 214 S CA -0.067 58.131 58.200 -0.005 0.000 0.974 214 S CB -0.089 63.109 63.200 -0.003 0.000 0.800 214 S HN 0.223 nan 8.310 nan 0.000 0.484 215 R N 2.943 123.452 120.500 0.014 0.000 2.698 215 R HA 0.175 4.515 4.340 -0.000 0.000 0.266 215 R C -1.177 175.135 176.300 0.021 0.000 1.026 215 R CA -0.772 55.341 56.100 0.021 0.000 1.102 215 R CB 0.286 30.605 30.300 0.032 0.000 0.978 215 R HN 0.294 nan 8.270 nan 0.000 0.436 216 P HA -0.010 nan 4.420 nan 0.000 0.220 216 P C -0.078 177.232 177.300 0.017 0.000 1.154 216 P CA 1.261 64.371 63.100 0.017 0.000 0.830 216 P CB 0.602 32.310 31.700 0.013 0.000 0.803 217 R N -1.522 118.987 120.500 0.014 0.000 2.242 217 R HA 0.288 4.628 4.340 -0.000 0.000 0.138 217 R C 2.503 178.803 176.300 0.000 0.000 2.004 217 R CA -0.471 55.630 56.100 0.002 0.000 1.618 217 R CB -0.467 29.826 30.300 -0.011 0.000 1.371 217 R HN -0.247 nan 8.270 nan 0.000 0.480 218 R N 1.141 121.641 120.500 -0.002 0.000 2.113 218 R HA -0.134 4.206 4.340 -0.000 0.000 0.244 218 R C 1.587 177.934 176.300 0.078 0.000 1.142 218 R CA 1.729 57.837 56.100 0.013 0.000 0.953 218 R CB -0.814 29.503 30.300 0.027 0.000 0.860 218 R HN 0.605 nan 8.270 nan 0.000 0.438 219 A N -0.671 122.199 122.820 0.084 0.000 4.395 219 A HA -0.290 4.030 4.320 -0.000 0.000 0.264 219 A C 0.555 178.237 177.584 0.162 0.000 0.822 219 A CA 1.634 53.736 52.037 0.108 0.000 1.118 219 A CB -2.144 16.923 19.000 0.111 0.000 1.060 219 A HN 0.365 nan 8.150 nan 0.000 0.780 220 F N 0.658 120.629 119.950 0.035 0.000 2.408 220 F HA 0.679 5.206 4.527 -0.000 0.000 0.344 220 F C 0.488 176.305 175.800 0.029 0.000 1.112 220 F CA -0.369 57.654 58.000 0.039 0.000 1.096 220 F CB 0.738 39.742 39.000 0.007 0.000 1.129 220 F HN 0.344 nan 8.300 nan 0.000 0.486 221 R N 5.865 126.123 120.500 -0.403 0.000 2.584 221 R HA 0.403 4.743 4.340 -0.000 0.000 0.276 221 R C -1.326 174.767 176.300 -0.345 0.000 1.046 221 R CA -0.864 55.118 56.100 -0.197 0.000 0.906 221 R CB 1.753 32.008 30.300 -0.075 0.000 1.215 221 R HN 0.815 nan 8.270 nan 0.000 0.449 222 R N 3.748 124.172 120.500 -0.126 0.000 2.368 222 R HA 0.414 4.754 4.340 -0.000 0.000 0.302 222 R C -0.203 176.084 176.300 -0.022 0.000 1.002 222 R CA -0.490 55.567 56.100 -0.072 0.000 0.929 222 R CB 1.079 31.406 30.300 0.046 0.000 1.073 222 R HN 0.481 nan 8.270 nan 0.000 0.464 223 I N 3.833 124.397 120.570 -0.010 0.000 2.291 223 I HA 0.161 4.331 4.170 -0.000 0.000 0.292 223 I C 1.038 177.171 176.117 0.027 0.000 1.064 223 I CA -0.255 61.050 61.300 0.010 0.000 1.269 223 I CB 1.221 39.227 38.000 0.009 0.000 1.418 223 I HN 0.731 nan 8.210 nan 0.000 0.485 224 A N 5.246 128.083 122.820 0.029 0.000 2.206 224 A HA 0.267 4.587 4.320 -0.000 0.000 0.286 224 A C 1.584 179.185 177.584 0.029 0.000 1.334 224 A CA 0.847 52.905 52.037 0.034 0.000 0.843 224 A CB -0.588 18.431 19.000 0.030 0.000 1.169 224 A HN 0.815 nan 8.150 nan 0.000 0.511 225 G N -2.472 106.345 108.800 0.027 0.000 2.471 225 G HA2 0.066 4.026 3.960 -0.000 0.000 0.211 225 G HA3 0.066 4.026 3.960 -0.000 0.000 0.211 225 G C 1.340 176.249 174.900 0.015 0.000 1.194 225 G CA 1.283 46.396 45.100 0.021 0.000 0.816 225 G HN 0.647 nan 8.290 nan 0.000 0.545 226 T N 1.977 116.539 114.554 0.014 0.000 2.737 226 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 226 T C 2.641 177.346 174.700 0.009 0.000 1.040 226 T CA 1.684 63.791 62.100 0.011 0.000 1.142 226 T CB -0.288 68.587 68.868 0.011 0.000 0.861 226 T HN 0.352 nan 8.240 nan 0.000 0.456 227 A N 0.274 123.100 122.820 0.011 0.000 2.067 227 A HA 0.272 4.592 4.320 -0.000 0.000 0.217 227 A C 2.227 179.814 177.584 0.005 0.000 1.156 227 A CA 0.525 52.567 52.037 0.008 0.000 0.683 227 A CB -0.507 18.500 19.000 0.011 0.000 0.808 227 A HN 0.463 nan 8.150 nan 0.000 0.455 228 L N -0.800 120.427 121.223 0.006 0.000 2.131 228 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 228 L C 2.436 179.304 176.870 -0.002 0.000 1.087 228 L CA 0.828 55.670 54.840 0.002 0.000 0.767 228 L CB -0.290 41.775 42.059 0.009 0.000 0.917 228 L HN 0.347 nan 8.230 nan 0.000 0.441 229 E N 0.392 120.592 120.200 0.001 0.000 2.086 229 E HA -0.307 4.043 4.350 -0.000 0.000 0.200 229 E C 1.653 178.250 176.600 -0.006 0.000 1.012 229 E CA 1.454 57.852 56.400 -0.002 0.000 0.812 229 E CB -0.343 29.357 29.700 0.001 0.000 0.743 229 E HN 0.625 nan 8.360 nan 0.000 0.453 230 Q N -0.171 119.626 119.800 -0.006 0.000 2.307 230 Q HA 0.137 4.477 4.340 -0.000 0.000 0.216 230 Q C 1.338 177.329 176.000 -0.014 0.000 0.931 230 Q CA 0.042 55.840 55.803 -0.008 0.000 0.953 230 Q CB 0.190 28.925 28.738 -0.005 0.000 1.006 230 Q HN 0.227 nan 8.270 nan 0.000 0.472 231 L N -2.047 119.165 121.223 -0.019 0.000 3.048 231 L HA 0.189 4.529 4.340 -0.000 0.000 0.278 231 L C 0.140 176.989 176.870 -0.034 0.000 1.057 231 L CA -0.106 54.716 54.840 -0.030 0.000 1.073 231 L CB 0.955 42.994 42.059 -0.033 0.000 1.802 231 L HN -0.004 nan 8.230 nan 0.000 0.562 232 V N 4.665 124.564 119.914 -0.026 0.000 2.372 232 V HA 0.349 4.469 4.120 -0.000 0.000 0.261 232 V C -1.797 174.282 176.094 -0.024 0.000 1.055 232 V CA -1.462 60.822 62.300 -0.026 0.000 0.930 232 V CB 0.684 32.496 31.823 -0.017 0.000 1.031 232 V HN 0.012 nan 8.190 nan 0.000 0.479 233 P HA 0.399 nan 4.420 nan 0.000 0.274 233 P C -0.350 176.938 177.300 -0.022 0.000 1.246 233 P CA -0.279 62.805 63.100 -0.026 0.000 0.795 233 P CB 1.420 33.101 31.700 -0.031 0.000 1.006 234 A N 1.109 123.918 122.820 -0.019 0.000 2.298 234 A HA 0.504 4.824 4.320 -0.000 0.000 0.302 234 A C 0.510 178.084 177.584 -0.017 0.000 1.177 234 A CA -0.460 51.567 52.037 -0.016 0.000 0.912 234 A CB 0.268 19.261 19.000 -0.013 0.000 1.331 234 A HN 0.679 nan 8.150 nan 0.000 0.504 235 E N 0.000 120.191 120.200 -0.015 0.000 2.725 235 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 235 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 235 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440