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 3b4t_1_B DATA FIRST_RESID 2 DATA SEQUENCE KREDGRLDHE LRPVIITRGF TENPAGSVLI EFGHTKVLCT ASVTEGVPXX DATA SEQUENCE XXXXXLGWLT AEYAMLPSAT HSRSDRESVR GRLSGRTQEI SRLIGRSLRA DATA SEQUENCE cIDLAALGEN TIAIDCDVLQ ADGGTRTAAI TGAYVALADA VTYLSAAGKL DATA SEQUENCE SDPRPLScAI AAVSVGVVDG RIRVDLPYEE DSRAEVDMNV VATDTGTLVE DATA SEQUENCE IQGTGEGATF ARSTLDKLLD MALGACDTLF AAQRDALALP YPGVLP 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.592 176.600 -0.013 0.000 0.988 2 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 2 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 3 R N 0.834 121.323 120.500 -0.020 0.000 2.954 3 R HA 0.006 4.346 4.340 -0.000 0.000 0.276 3 R C 1.255 177.553 176.300 -0.005 0.000 1.218 3 R CA 0.133 56.225 56.100 -0.013 0.000 1.149 3 R CB 0.161 30.449 30.300 -0.020 0.000 1.112 3 R HN 0.683 nan 8.270 nan 0.000 0.577 4 E N 0.413 120.616 120.200 0.005 0.000 2.158 4 E HA -0.146 4.203 4.350 -0.000 0.000 0.191 4 E C 0.400 177.010 176.600 0.017 0.000 0.982 4 E CA 1.290 57.699 56.400 0.015 0.000 0.823 4 E CB 0.141 29.858 29.700 0.028 0.000 0.766 4 E HN 0.566 nan 8.360 nan 0.000 0.468 5 D N -1.371 119.036 120.400 0.012 0.000 2.336 5 D HA 0.089 4.728 4.640 -0.000 0.000 0.228 5 D C 1.135 177.427 176.300 -0.013 0.000 1.120 5 D CA 0.589 54.594 54.000 0.008 0.000 0.839 5 D CB 0.164 40.966 40.800 0.003 0.000 0.932 5 D HN 0.266 nan 8.370 nan 0.000 0.509 6 G N 0.437 109.228 108.800 -0.015 0.000 2.189 6 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.267 6 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.267 6 G C 0.461 175.334 174.900 -0.044 0.000 0.975 6 G CA 0.105 45.190 45.100 -0.024 0.000 0.644 6 G HN 0.474 nan 8.290 nan 0.000 0.537 7 R N -0.322 120.144 120.500 -0.056 0.000 2.641 7 R HA 0.542 4.882 4.340 -0.000 0.000 0.269 7 R C 1.122 177.360 176.300 -0.104 0.000 1.074 7 R CA -0.363 55.682 56.100 -0.092 0.000 1.133 7 R CB 0.358 30.598 30.300 -0.100 0.000 1.029 7 R HN 0.302 nan 8.270 nan 0.000 0.488 8 L N 1.185 122.306 121.223 -0.170 0.000 2.468 8 L HA 0.040 4.379 4.340 -0.000 0.000 0.254 8 L C 1.164 177.916 176.870 -0.198 0.000 1.171 8 L CA -0.458 54.269 54.840 -0.189 0.000 0.809 8 L CB 0.540 42.416 42.059 -0.304 0.000 1.155 8 L HN 0.584 nan 8.230 nan 0.000 0.473 9 D N -0.658 119.684 120.400 -0.097 0.000 2.178 9 D HA -0.172 4.467 4.640 -0.000 0.000 0.201 9 D C 1.620 177.901 176.300 -0.032 0.000 0.980 9 D CA 1.480 55.460 54.000 -0.035 0.000 0.842 9 D CB -0.060 40.759 40.800 0.031 0.000 0.948 9 D HN 0.600 nan 8.370 nan 0.000 0.472 10 H N -0.610 118.441 119.070 -0.032 0.000 2.526 10 H HA 0.301 4.857 4.556 -0.000 0.000 0.274 10 H C -0.217 175.082 175.328 -0.049 0.000 0.999 10 H CA -0.061 55.965 56.048 -0.038 0.000 1.157 10 H CB 0.008 29.751 29.762 -0.032 0.000 1.407 10 H HN 0.060 nan 8.280 nan 0.000 0.568 11 E N 1.737 121.722 120.200 -0.359 0.000 2.227 11 E HA 0.319 4.669 4.350 -0.000 0.000 0.282 11 E C -0.277 176.220 176.600 -0.173 0.000 1.015 11 E CA -0.645 55.585 56.400 -0.283 0.000 0.823 11 E CB 2.272 31.777 29.700 -0.325 0.000 1.081 11 E HN 0.237 nan 8.360 nan 0.000 0.396 12 L N 3.042 124.167 121.223 -0.164 0.000 2.452 12 L HA 0.226 4.565 4.340 -0.000 0.000 0.267 12 L C 1.010 177.759 176.870 -0.201 0.000 1.188 12 L CA -0.139 54.579 54.840 -0.205 0.000 0.821 12 L CB 0.402 42.299 42.059 -0.271 0.000 1.102 12 L HN 0.394 nan 8.230 nan 0.000 0.470 13 R N 1.800 122.172 120.500 -0.213 0.000 2.774 13 R HA 0.143 4.482 4.340 -0.000 0.000 0.269 13 R C -2.195 173.979 176.300 -0.211 0.000 1.068 13 R CA -1.412 54.580 56.100 -0.180 0.000 1.180 13 R CB -0.252 29.966 30.300 -0.136 0.000 1.077 13 R HN 0.347 nan 8.270 nan 0.000 0.513 14 P HA -0.036 nan 4.420 nan 0.000 0.263 14 P C -0.987 176.227 177.300 -0.145 0.000 1.195 14 P CA 0.296 63.314 63.100 -0.137 0.000 0.762 14 P CB 0.470 32.107 31.700 -0.105 0.000 0.799 15 V N 6.221 126.041 119.914 -0.156 0.000 2.370 15 V HA 0.362 4.482 4.120 -0.000 0.000 0.279 15 V C 0.410 176.485 176.094 -0.032 0.000 1.029 15 V CA -0.305 61.921 62.300 -0.123 0.000 0.870 15 V CB 0.996 32.689 31.823 -0.217 0.000 0.984 15 V HN 0.375 nan 8.190 nan 0.000 0.451 16 I N 6.269 126.851 120.570 0.020 0.000 2.418 16 I HA 0.510 4.680 4.170 -0.000 0.000 0.287 16 I C -0.650 175.485 176.117 0.030 0.000 1.008 16 I CA -0.342 60.967 61.300 0.016 0.000 1.104 16 I CB 1.841 39.844 38.000 0.004 0.000 1.264 16 I HN 0.408 nan 8.210 nan 0.000 0.438 17 I N 5.542 126.128 120.570 0.028 0.000 2.382 17 I HA 0.295 4.464 4.170 -0.000 0.000 0.285 17 I C -0.412 175.716 176.117 0.019 0.000 1.007 17 I CA -0.225 61.092 61.300 0.028 0.000 1.142 17 I CB 1.749 39.776 38.000 0.046 0.000 1.289 17 I HN 0.494 nan 8.210 nan 0.000 0.453 18 T N 6.146 120.705 114.554 0.008 0.000 2.893 18 T HA 0.396 4.746 4.350 -0.000 0.000 0.324 18 T C 0.186 174.913 174.700 0.045 0.000 1.082 18 T CA -0.645 61.478 62.100 0.037 0.000 0.983 18 T CB 0.419 69.333 68.868 0.076 0.000 1.005 18 T HN 0.441 nan 8.240 nan 0.000 0.475 19 R N 1.112 121.623 120.500 0.019 0.000 2.679 19 R HA 0.473 4.813 4.340 -0.000 0.000 0.269 19 R C 1.373 177.665 176.300 -0.015 0.000 1.076 19 R CA 0.257 56.346 56.100 -0.018 0.000 1.160 19 R CB 0.231 30.492 30.300 -0.065 0.000 1.054 19 R HN 0.869 nan 8.270 nan 0.000 0.507 20 G N 1.483 110.245 108.800 -0.062 0.000 2.283 20 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.280 20 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.280 20 G C 0.329 175.239 174.900 0.016 0.000 1.029 20 G CA 0.488 45.546 45.100 -0.070 0.000 0.840 20 G HN 0.674 nan 8.290 nan 0.000 0.505 21 F N 1.424 121.334 119.950 -0.066 0.000 2.216 21 F HA 0.111 4.638 4.527 -0.000 0.000 0.300 21 F C 1.845 177.621 175.800 -0.040 0.000 1.085 21 F CA 2.256 60.229 58.000 -0.045 0.000 1.326 21 F CB 0.137 39.114 39.000 -0.038 0.000 1.027 21 F HN 0.490 nan 8.300 nan 0.000 0.497 22 T N -3.327 111.231 114.554 0.007 0.000 2.916 22 T HA 0.404 4.754 4.350 -0.000 0.000 0.292 22 T C 0.341 175.015 174.700 -0.043 0.000 1.064 22 T CA -0.618 61.442 62.100 -0.066 0.000 1.011 22 T CB 1.976 70.840 68.868 -0.006 0.000 1.152 22 T HN 0.193 nan 8.240 nan 0.000 0.510 23 E N -0.039 120.135 120.200 -0.042 0.000 2.340 23 E HA 0.091 4.440 4.350 -0.000 0.000 0.198 23 E C 1.622 178.223 176.600 0.002 0.000 0.961 23 E CA -0.105 56.285 56.400 -0.016 0.000 0.905 23 E CB 0.137 29.830 29.700 -0.011 0.000 0.884 23 E HN 0.476 nan 8.360 nan 0.000 0.491 24 N N 1.118 119.811 118.700 -0.013 0.000 2.084 24 N HA -0.026 4.714 4.740 -0.000 0.000 0.190 24 N C -1.637 173.845 175.510 -0.047 0.000 1.030 24 N CA 0.860 53.900 53.050 -0.017 0.000 0.849 24 N CB -1.383 37.093 38.487 -0.019 0.000 1.012 24 N HN 0.160 nan 8.380 nan 0.000 0.423 25 P HA 0.187 nan 4.420 nan 0.000 0.275 25 P C 0.214 177.444 177.300 -0.117 0.000 1.228 25 P CA -0.088 62.961 63.100 -0.086 0.000 0.786 25 P CB 0.780 32.448 31.700 -0.053 0.000 0.927 26 A N 2.490 125.172 122.820 -0.230 0.000 1.978 26 A HA 0.123 4.443 4.320 -0.000 0.000 0.220 26 A C 1.206 178.792 177.584 0.004 0.000 1.170 26 A CA 1.704 53.583 52.037 -0.264 0.000 0.636 26 A CB -1.068 17.636 19.000 -0.492 0.000 0.810 26 A HN 0.640 nan 8.150 nan 0.000 0.448 27 G N -1.485 107.290 108.800 -0.041 0.000 2.590 27 G HA2 0.485 4.444 3.960 -0.000 0.000 0.310 27 G HA3 0.485 4.444 3.960 -0.000 0.000 0.310 27 G C -0.906 173.970 174.900 -0.041 0.000 1.347 27 G CA 0.310 45.390 45.100 -0.033 0.000 0.963 27 G HN 0.444 nan 8.290 nan 0.000 0.494 28 S N 1.115 116.791 115.700 -0.040 0.000 2.680 28 S HA 0.519 4.989 4.470 -0.000 0.000 0.262 28 S C -1.118 173.493 174.600 0.019 0.000 1.138 28 S CA -0.444 57.756 58.200 0.000 0.000 1.072 28 S CB 0.981 64.195 63.200 0.023 0.000 1.097 28 S HN 0.652 nan 8.310 nan 0.000 0.468 29 V N 5.464 125.379 119.914 0.001 0.000 2.483 29 V HA 0.531 4.651 4.120 -0.000 0.000 0.297 29 V C -0.534 175.513 176.094 -0.079 0.000 1.027 29 V CA -0.786 61.504 62.300 -0.017 0.000 0.855 29 V CB 1.544 33.354 31.823 -0.022 0.000 0.995 29 V HN 0.791 nan 8.190 nan 0.000 0.424 30 L N 6.806 127.938 121.223 -0.152 0.000 2.261 30 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 30 L C -0.478 176.284 176.870 -0.180 0.000 1.059 30 L CA 0.427 55.070 54.840 -0.327 0.000 0.816 30 L CB 0.613 42.190 42.059 -0.802 0.000 1.191 30 L HN 0.665 nan 8.230 nan 0.000 0.431 31 I N 4.424 124.915 120.570 -0.132 0.000 2.460 31 I HA 0.441 4.611 4.170 -0.000 0.000 0.298 31 I C -0.779 175.319 176.117 -0.033 0.000 0.989 31 I CA -0.349 60.923 61.300 -0.046 0.000 1.173 31 I CB 1.231 39.219 38.000 -0.021 0.000 1.338 31 I HN 0.678 nan 8.210 nan 0.000 0.456 32 E N 6.957 127.199 120.200 0.071 0.000 2.218 32 E HA 0.312 4.661 4.350 -0.000 0.000 0.263 32 E C -1.602 175.191 176.600 0.321 0.000 0.879 32 E CA -0.547 55.915 56.400 0.104 0.000 0.762 32 E CB 1.826 31.544 29.700 0.031 0.000 1.166 32 E HN 0.327 nan 8.360 nan 0.000 0.415 33 F N 2.552 122.469 119.950 -0.055 0.000 2.309 33 F HA 0.353 4.880 4.527 -0.000 0.000 0.366 33 F C 1.214 176.969 175.800 -0.075 0.000 1.104 33 F CA -0.345 57.619 58.000 -0.059 0.000 1.179 33 F CB 0.469 39.442 39.000 -0.044 0.000 1.437 33 F HN 0.810 nan 8.300 nan 0.000 0.528 34 G N 2.885 111.690 108.800 0.008 0.000 2.591 34 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.298 34 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.298 34 G C 1.153 175.967 174.900 -0.143 0.000 1.195 34 G CA 0.344 45.352 45.100 -0.154 0.000 0.989 34 G HN 0.556 nan 8.290 nan 0.000 0.551 35 H N 1.164 120.266 119.070 0.053 0.000 2.547 35 H HA 0.125 4.681 4.556 -0.000 0.000 0.272 35 H C 1.434 176.779 175.328 0.028 0.000 0.989 35 H CA 1.336 57.406 56.048 0.036 0.000 1.214 35 H CB -0.445 29.340 29.762 0.038 0.000 1.389 35 H HN 0.341 nan 8.280 nan 0.000 0.577 36 T N 3.010 117.642 114.554 0.129 0.000 2.799 36 T HA 0.168 4.518 4.350 -0.000 0.000 0.296 36 T C 0.430 175.142 174.700 0.019 0.000 0.947 36 T CA 0.119 62.259 62.100 0.066 0.000 1.141 36 T CB 0.506 69.408 68.868 0.057 0.000 0.891 36 T HN 0.198 nan 8.240 nan 0.000 0.533 37 K N 2.817 123.203 120.400 -0.024 0.000 2.426 37 K HA 0.655 4.974 4.320 -0.000 0.000 0.254 37 K C -1.317 175.217 176.600 -0.110 0.000 0.936 37 K CA -0.834 55.412 56.287 -0.069 0.000 0.801 37 K CB 2.282 34.741 32.500 -0.069 0.000 1.139 37 K HN 0.268 nan 8.250 nan 0.000 0.424 38 V N 3.320 123.149 119.914 -0.141 0.000 2.686 38 V HA 0.292 4.412 4.120 -0.000 0.000 0.306 38 V C -1.073 174.922 176.094 -0.166 0.000 1.065 38 V CA -1.021 61.189 62.300 -0.149 0.000 0.894 38 V CB 1.827 33.566 31.823 -0.140 0.000 1.004 38 V HN 0.583 nan 8.190 nan 0.000 0.424 39 L N 5.521 126.649 121.223 -0.159 0.000 2.260 39 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 39 L C -0.345 176.471 176.870 -0.091 0.000 1.057 39 L CA 0.240 54.993 54.840 -0.145 0.000 0.811 39 L CB 0.402 42.394 42.059 -0.112 0.000 1.184 39 L HN 0.823 nan 8.230 nan 0.000 0.429 40 C N 3.544 122.800 119.300 -0.074 0.000 2.281 40 C HA 0.773 5.233 4.460 -0.000 0.000 0.323 40 C C 0.462 175.432 174.990 -0.033 0.000 1.270 40 C CA -0.630 58.359 59.018 -0.048 0.000 1.559 40 C CB 0.234 27.948 27.740 -0.042 0.000 2.239 40 C HN 0.875 nan 8.230 nan 0.000 0.488 41 T N -0.057 114.480 114.554 -0.029 0.000 2.885 41 T HA 0.812 5.161 4.350 -0.000 0.000 0.285 41 T C -0.560 174.118 174.700 -0.037 0.000 1.019 41 T CA -0.447 61.636 62.100 -0.027 0.000 1.010 41 T CB 1.854 70.710 68.868 -0.020 0.000 1.022 41 T HN 0.941 nan 8.240 nan 0.000 0.466 42 A N 2.181 124.973 122.820 -0.045 0.000 2.323 42 A HA 0.680 5.000 4.320 -0.000 0.000 0.305 42 A C 0.027 177.570 177.584 -0.069 0.000 1.275 42 A CA -0.778 51.227 52.037 -0.054 0.000 0.804 42 A CB 0.669 19.635 19.000 -0.056 0.000 1.152 42 A HN 0.777 nan 8.150 nan 0.000 0.487 43 S N 1.140 116.803 115.700 -0.062 0.000 2.462 43 S HA 0.540 5.010 4.470 -0.000 0.000 0.294 43 S C 0.040 174.601 174.600 -0.066 0.000 1.144 43 S CA -0.474 57.682 58.200 -0.074 0.000 1.088 43 S CB 1.369 64.539 63.200 -0.050 0.000 1.009 43 S HN 0.552 nan 8.310 nan 0.000 0.484 44 V N 3.424 123.283 119.914 -0.092 0.000 2.532 44 V HA 0.740 4.860 4.120 -0.000 0.000 0.295 44 V C 0.482 176.564 176.094 -0.020 0.000 1.041 44 V CA -0.587 61.683 62.300 -0.050 0.000 0.926 44 V CB 1.635 33.424 31.823 -0.057 0.000 0.992 44 V HN 1.042 nan 8.190 nan 0.000 0.457 45 T N 0.353 114.915 114.554 0.014 0.000 2.883 45 T HA 0.580 4.929 4.350 -0.000 0.000 0.296 45 T C -0.862 173.863 174.700 0.043 0.000 1.117 45 T CA -0.798 61.319 62.100 0.027 0.000 1.006 45 T CB 2.152 71.038 68.868 0.030 0.000 1.191 45 T HN 0.638 nan 8.240 nan 0.000 0.508 46 E N 0.117 120.342 120.200 0.042 0.000 2.115 46 E HA 0.515 4.864 4.350 -0.000 0.000 0.282 46 E C -0.031 176.594 176.600 0.042 0.000 0.987 46 E CA -0.268 56.158 56.400 0.044 0.000 0.797 46 E CB 0.236 29.960 29.700 0.040 0.000 1.086 46 E HN 1.304 nan 8.360 nan 0.000 0.397 47 G N 2.366 111.194 108.800 0.048 0.000 3.444 47 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.685 47 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.685 47 G C -0.469 174.466 174.900 0.058 0.000 1.145 47 G CA -0.514 44.612 45.100 0.044 0.000 0.973 47 G HN 0.457 nan 8.290 nan 0.000 0.525 48 V N 4.080 124.031 119.914 0.061 0.000 2.924 48 V HA 0.512 4.632 4.120 -0.000 0.000 0.305 48 V C -0.077 176.036 176.094 0.031 0.000 1.073 48 V CA -0.550 61.795 62.300 0.074 0.000 1.098 48 V CB 0.543 32.405 31.823 0.066 0.000 1.000 48 V HN 0.904 nan 8.190 nan 0.000 0.484 58 G N 0.966 109.846 108.800 0.132 0.000 2.563 58 G HA2 0.449 4.409 3.960 -0.000 0.000 0.283 58 G HA3 0.449 4.409 3.960 -0.000 0.000 0.283 58 G C -1.545 173.550 174.900 0.325 0.000 1.309 58 G CA -0.263 44.941 45.100 0.173 0.000 1.022 58 G HN 0.628 nan 8.290 nan 0.000 0.501 59 W N -0.766 120.544 121.300 0.017 0.000 3.083 59 W HA 0.628 5.288 4.660 -0.001 0.000 0.333 59 W C -2.020 174.510 176.519 0.018 0.000 1.217 59 W CA -0.860 56.495 57.345 0.017 0.000 1.170 59 W CB 1.909 31.377 29.460 0.015 0.000 1.437 59 W HN 0.487 nan 8.180 nan 0.000 0.557 60 L N 4.292 124.945 121.223 -0.951 0.000 2.439 60 L HA 0.448 4.787 4.340 -0.000 0.000 0.270 60 L C -0.242 176.076 176.870 -0.920 0.000 0.972 60 L CA -0.115 54.306 54.840 -0.698 0.000 0.836 60 L CB 2.015 43.808 42.059 -0.444 0.000 1.255 60 L HN 0.436 nan 8.230 nan 0.000 0.404 61 T N 1.684 115.976 114.554 -0.436 0.000 2.945 61 T HA 0.915 5.264 4.350 -0.000 0.000 0.286 61 T C -0.367 174.255 174.700 -0.130 0.000 1.025 61 T CA -0.468 61.501 62.100 -0.219 0.000 1.039 61 T CB 2.018 70.884 68.868 -0.004 0.000 1.068 61 T HN 0.809 nan 8.240 nan 0.000 0.497 62 A N 1.488 124.269 122.820 -0.066 0.000 2.408 62 A HA 0.690 5.009 4.320 -0.000 0.000 0.295 62 A C -0.773 176.821 177.584 0.017 0.000 1.040 62 A CA -0.855 51.164 52.037 -0.030 0.000 0.707 62 A CB 1.190 20.166 19.000 -0.039 0.000 1.235 62 A HN 0.861 nan 8.150 nan 0.000 0.418 63 E N 0.871 121.089 120.200 0.030 0.000 2.234 63 E HA 0.431 4.781 4.350 -0.000 0.000 0.266 63 E C -1.845 174.809 176.600 0.091 0.000 0.877 63 E CA -0.495 55.940 56.400 0.057 0.000 0.758 63 E CB 2.551 32.270 29.700 0.032 0.000 1.170 63 E HN 0.654 nan 8.360 nan 0.000 0.415 64 Y N 2.064 122.351 120.300 -0.023 0.000 2.429 64 Y HA 0.713 5.263 4.550 0.000 0.000 0.342 64 Y C -1.210 174.675 175.900 -0.025 0.000 1.004 64 Y CA -0.571 57.511 58.100 -0.030 0.000 1.075 64 Y CB 1.412 39.852 38.460 -0.033 0.000 1.214 64 Y HN 0.616 nan 8.280 nan 0.000 0.455 65 A N 6.147 128.577 122.820 -0.649 0.000 2.612 65 A HA 0.707 5.027 4.320 -0.000 0.000 0.293 65 A C -1.777 175.459 177.584 -0.580 0.000 1.075 65 A CA -1.057 50.711 52.037 -0.448 0.000 0.680 65 A CB 1.439 20.327 19.000 -0.188 0.000 1.279 65 A HN 0.764 nan 8.150 nan 0.000 0.411 66 M N 2.210 121.616 119.600 -0.324 0.000 2.311 66 M HA 0.433 4.913 4.480 -0.000 0.000 0.325 66 M C -0.642 175.577 176.300 -0.135 0.000 1.061 66 M CA -0.409 54.752 55.300 -0.232 0.000 0.957 66 M CB 1.548 34.068 32.600 -0.133 0.000 1.646 66 M HN 0.585 nan 8.290 nan 0.000 0.434 67 L N 3.527 124.680 121.223 -0.117 0.000 2.483 67 L HA 0.054 4.394 4.340 -0.000 0.000 0.276 67 L C -1.366 175.469 176.870 -0.059 0.000 1.213 67 L CA -1.318 53.476 54.840 -0.076 0.000 0.843 67 L CB 0.099 42.119 42.059 -0.065 0.000 1.107 67 L HN 0.448 nan 8.230 nan 0.000 0.487 68 P HA -0.177 nan 4.420 nan 0.000 0.217 68 P C 1.308 178.588 177.300 -0.033 0.000 1.148 68 P CA 1.316 64.397 63.100 -0.032 0.000 0.828 68 P CB 0.185 31.870 31.700 -0.024 0.000 0.783 69 S N -1.939 113.740 115.700 -0.035 0.000 2.575 69 S HA 0.263 4.733 4.470 -0.000 0.000 0.215 69 S C 1.875 176.449 174.600 -0.044 0.000 0.966 69 S CA 0.337 58.517 58.200 -0.033 0.000 0.911 69 S CB -0.802 62.383 63.200 -0.025 0.000 0.780 69 S HN 0.070 nan 8.310 nan 0.000 0.514 70 A N 2.279 125.065 122.820 -0.057 0.000 1.972 70 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 70 A C 1.663 179.187 177.584 -0.101 0.000 1.169 70 A CA 1.487 53.481 52.037 -0.071 0.000 0.635 70 A CB -1.403 17.549 19.000 -0.080 0.000 0.810 70 A HN 0.713 nan 8.150 nan 0.000 0.446 71 T N -3.941 110.548 114.554 -0.108 0.000 2.874 71 T HA 0.404 4.754 4.350 -0.000 0.000 0.281 71 T C 0.754 175.365 174.700 -0.150 0.000 0.994 71 T CA 0.221 62.211 62.100 -0.184 0.000 1.015 71 T CB 0.417 69.210 68.868 -0.125 0.000 1.028 71 T HN 0.453 nan 8.240 nan 0.000 0.523 72 H N 0.217 119.196 119.070 -0.152 0.000 2.319 72 H HA 0.013 4.569 4.556 -0.000 0.000 0.297 72 H C 0.815 176.083 175.328 -0.099 0.000 1.097 72 H CA 1.196 57.147 56.048 -0.161 0.000 1.285 72 H CB 0.095 29.707 29.762 -0.250 0.000 1.368 72 H HN 0.405 nan 8.280 nan 0.000 0.495 73 S N 0.245 115.971 115.700 0.043 0.000 2.489 73 S HA 0.224 4.694 4.470 -0.000 0.000 0.291 73 S C -0.061 174.537 174.600 -0.004 0.000 1.151 73 S CA -0.889 57.321 58.200 0.016 0.000 1.082 73 S CB 2.139 65.351 63.200 0.020 0.000 1.019 73 S HN 0.274 nan 8.310 nan 0.000 0.492 74 R N 2.054 122.551 120.500 -0.006 0.000 2.570 74 R HA 0.121 4.461 4.340 -0.000 0.000 0.277 74 R C -0.026 176.269 176.300 -0.008 0.000 1.039 74 R CA 0.104 56.197 56.100 -0.012 0.000 1.065 74 R CB 0.197 30.491 30.300 -0.010 0.000 0.964 74 R HN 0.756 nan 8.270 nan 0.000 0.428 75 S N 2.712 118.405 115.700 -0.012 0.000 2.651 75 S HA 0.266 4.736 4.470 -0.000 0.000 0.291 75 S C -0.795 173.801 174.600 -0.006 0.000 1.141 75 S CA -1.185 57.011 58.200 -0.006 0.000 1.027 75 S CB 1.716 64.913 63.200 -0.005 0.000 1.043 75 S HN 0.552 nan 8.310 nan 0.000 0.530 76 D N 1.348 121.747 120.400 -0.002 0.000 2.424 76 D HA 0.126 4.766 4.640 -0.000 0.000 0.244 76 D C 0.338 176.635 176.300 -0.004 0.000 1.134 76 D CA 0.155 54.154 54.000 -0.002 0.000 0.881 76 D CB 0.390 41.191 40.800 0.002 0.000 1.191 76 D HN 0.465 nan 8.370 nan 0.000 0.445 77 R N 1.630 122.125 120.500 -0.007 0.000 2.489 77 R HA -0.031 4.309 4.340 -0.000 0.000 0.287 77 R C 0.993 177.290 176.300 -0.004 0.000 1.053 77 R CA 0.123 56.218 56.100 -0.010 0.000 1.036 77 R CB 0.444 30.738 30.300 -0.011 0.000 0.966 77 R HN 0.453 nan 8.270 nan 0.000 0.432 78 E N 0.975 121.173 120.200 -0.004 0.000 2.150 78 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 78 E C 1.766 178.368 176.600 0.002 0.000 0.985 78 E CA 1.673 58.075 56.400 0.002 0.000 0.814 78 E CB 0.167 29.870 29.700 0.006 0.000 0.752 78 E HN 0.755 nan 8.360 nan 0.000 0.466 79 S N 0.247 115.946 115.700 -0.001 0.000 2.383 79 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 79 S C 2.180 176.780 174.600 0.000 0.000 1.026 79 S CA 0.915 59.115 58.200 -0.000 0.000 0.981 79 S CB -0.424 62.774 63.200 -0.003 0.000 0.818 79 S HN 0.051 nan 8.310 nan 0.000 0.472 80 V N 2.189 122.102 119.914 -0.001 0.000 2.379 80 V HA -0.033 4.086 4.120 -0.000 0.000 0.245 80 V C 2.914 179.009 176.094 0.002 0.000 1.044 80 V CA 1.896 64.196 62.300 -0.000 0.000 1.036 80 V CB -0.813 31.009 31.823 -0.002 0.000 0.664 80 V HN 0.484 nan 8.190 nan 0.000 0.453 81 R N 0.145 120.647 120.500 0.002 0.000 2.120 81 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 81 R C 1.669 177.972 176.300 0.006 0.000 1.123 81 R CA 1.263 57.366 56.100 0.004 0.000 0.975 81 R CB -0.185 30.119 30.300 0.006 0.000 0.866 81 R HN 0.623 nan 8.270 nan 0.000 0.446 82 G N 0.434 109.238 108.800 0.006 0.000 2.144 82 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 82 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 82 G C -0.251 174.655 174.900 0.009 0.000 0.988 82 G CA 0.216 45.319 45.100 0.006 0.000 0.659 82 G HN 0.593 nan 8.290 nan 0.000 0.522 83 R N -1.167 119.340 120.500 0.010 0.000 2.687 83 R HA 0.643 4.983 4.340 -0.000 0.000 0.265 83 R C -0.905 175.405 176.300 0.016 0.000 1.048 83 R CA -1.238 54.870 56.100 0.013 0.000 0.884 83 R CB 0.541 30.849 30.300 0.013 0.000 1.258 83 R HN 0.178 nan 8.270 nan 0.000 0.469 84 L N 2.357 123.593 121.223 0.020 0.000 2.397 84 L HA 0.273 4.613 4.340 -0.000 0.000 0.271 84 L C 0.781 177.668 176.870 0.028 0.000 1.148 84 L CA -0.438 54.418 54.840 0.027 0.000 0.825 84 L CB 1.381 43.459 42.059 0.032 0.000 1.117 84 L HN 0.888 nan 8.230 nan 0.000 0.456 85 S N 1.312 117.033 115.700 0.034 0.000 2.603 85 S HA 0.192 4.662 4.470 -0.000 0.000 0.268 85 S C 1.225 175.845 174.600 0.033 0.000 1.317 85 S CA -0.264 57.956 58.200 0.033 0.000 1.012 85 S CB 1.499 64.722 63.200 0.038 0.000 0.926 85 S HN 0.778 nan 8.310 nan 0.000 0.539 86 G N 1.344 110.159 108.800 0.025 0.000 2.440 86 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 86 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 86 G C 1.434 176.343 174.900 0.016 0.000 1.154 86 G CA 0.828 45.940 45.100 0.019 0.000 0.767 86 G HN 0.840 nan 8.290 nan 0.000 0.552 87 R N -0.193 120.318 120.500 0.018 0.000 2.083 87 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 87 R C 2.636 178.942 176.300 0.009 0.000 1.137 87 R CA 2.046 58.150 56.100 0.006 0.000 0.951 87 R CB -0.701 29.611 30.300 0.020 0.000 0.851 87 R HN 0.311 nan 8.270 nan 0.000 0.434 88 T N 1.136 115.732 114.554 0.069 0.000 2.665 88 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 88 T C 1.788 176.534 174.700 0.078 0.000 1.035 88 T CA 1.434 63.616 62.100 0.136 0.000 1.151 88 T CB -0.185 68.763 68.868 0.133 0.000 0.862 88 T HN 0.329 nan 8.240 nan 0.000 0.438 89 Q N 0.578 120.405 119.800 0.046 0.000 2.084 89 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 89 Q C 2.384 178.386 176.000 0.004 0.000 0.978 89 Q CA 1.334 57.156 55.803 0.031 0.000 0.844 89 Q CB -0.404 28.351 28.738 0.027 0.000 0.898 89 Q HN 0.698 nan 8.270 nan 0.000 0.426 90 E N 0.541 120.732 120.200 -0.015 0.000 2.038 90 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 90 E C 2.062 178.613 176.600 -0.082 0.000 1.000 90 E CA 1.126 57.502 56.400 -0.040 0.000 0.803 90 E CB -0.128 29.546 29.700 -0.044 0.000 0.750 90 E HN 0.326 nan 8.360 nan 0.000 0.448 91 I N 0.694 121.171 120.570 -0.155 0.000 2.252 91 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 91 I C 2.629 178.644 176.117 -0.169 0.000 1.102 91 I CA 0.870 61.998 61.300 -0.287 0.000 1.385 91 I CB -0.282 37.275 38.000 -0.740 0.000 1.064 91 I HN 0.092 nan 8.210 nan 0.000 0.414 92 S N 0.692 116.359 115.700 -0.054 0.000 2.365 92 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 92 S C 2.075 176.675 174.600 0.000 0.000 1.039 92 S CA 1.528 59.745 58.200 0.027 0.000 1.033 92 S CB -0.333 62.908 63.200 0.068 0.000 0.887 92 S HN 0.389 nan 8.310 nan 0.000 0.447 93 R N 0.324 120.821 120.500 -0.005 0.000 2.092 93 R HA 0.022 4.362 4.340 -0.000 0.000 0.231 93 R C 2.364 178.655 176.300 -0.014 0.000 1.119 93 R CA 0.964 57.066 56.100 0.002 0.000 0.970 93 R CB -0.517 29.791 30.300 0.013 0.000 0.864 93 R HN 0.290 nan 8.270 nan 0.000 0.440 94 L N 1.248 122.449 121.223 -0.037 0.000 2.012 94 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 94 L C 1.923 178.769 176.870 -0.039 0.000 1.073 94 L CA 1.753 56.567 54.840 -0.043 0.000 0.748 94 L CB -0.300 41.716 42.059 -0.072 0.000 0.891 94 L HN 0.130 nan 8.230 nan 0.000 0.431 95 I N -0.430 120.113 120.570 -0.046 0.000 2.179 95 I HA -0.228 3.941 4.170 -0.000 0.000 0.242 95 I C 2.525 178.622 176.117 -0.033 0.000 1.088 95 I CA 1.314 62.596 61.300 -0.030 0.000 1.357 95 I CB -1.260 36.733 38.000 -0.011 0.000 1.051 95 I HN 0.456 nan 8.210 nan 0.000 0.409 96 G N 0.759 109.534 108.800 -0.041 0.000 2.446 96 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 96 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 96 G C 1.827 176.682 174.900 -0.076 0.000 1.168 96 G CA 0.524 45.577 45.100 -0.079 0.000 0.771 96 G HN 0.291 nan 8.290 nan 0.000 0.551 97 R N 0.292 120.771 120.500 -0.034 0.000 2.073 97 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 97 R C 3.057 179.348 176.300 -0.015 0.000 1.134 97 R CA 1.487 57.578 56.100 -0.016 0.000 0.952 97 R CB -0.449 29.852 30.300 0.002 0.000 0.850 97 R HN 0.330 nan 8.270 nan 0.000 0.433 98 S N 1.241 116.934 115.700 -0.013 0.000 2.359 98 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 98 S C 2.000 176.608 174.600 0.014 0.000 1.035 98 S CA 1.131 59.332 58.200 0.001 0.000 1.018 98 S CB -0.187 63.014 63.200 0.000 0.000 0.876 98 S HN 0.222 nan 8.310 nan 0.000 0.448 99 L N 0.659 121.885 121.223 0.005 0.000 2.109 99 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 99 L C 2.628 179.500 176.870 0.003 0.000 1.086 99 L CA 0.962 55.819 54.840 0.028 0.000 0.760 99 L CB -0.412 41.650 42.059 0.004 0.000 0.910 99 L HN 0.190 nan 8.230 nan 0.000 0.437 100 R N 0.164 120.633 120.500 -0.051 0.000 2.189 100 R HA -0.082 4.257 4.340 -0.000 0.000 0.223 100 R C 2.344 178.641 176.300 -0.004 0.000 1.092 100 R CA 1.014 57.077 56.100 -0.063 0.000 0.989 100 R CB -0.326 29.904 30.300 -0.118 0.000 0.876 100 R HN 0.325 nan 8.270 nan 0.000 0.457 101 A N -0.092 122.734 122.820 0.009 0.000 2.019 101 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 101 A C 1.758 179.358 177.584 0.027 0.000 1.164 101 A CA 1.071 53.120 52.037 0.020 0.000 0.644 101 A CB -0.128 18.882 19.000 0.017 0.000 0.805 101 A HN 0.404 nan 8.150 nan 0.000 0.449 102 c N -0.969 117.657 118.600 0.043 0.000 3.125 102 c HA 0.556 5.125 4.570 -0.000 0.000 0.284 102 c C 0.342 174.480 174.090 0.081 0.000 1.386 102 c CA -0.596 55.768 56.329 0.059 0.000 1.763 102 c CB -1.521 41.029 42.510 0.066 0.000 2.377 102 c HN 0.565 nan 8.230 nan 0.000 0.620 103 I N 1.001 121.606 120.570 0.059 0.000 2.465 103 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 103 I C -1.087 175.054 176.117 0.041 0.000 1.014 103 I CA -0.097 61.234 61.300 0.051 0.000 1.093 103 I CB 1.038 39.059 38.000 0.034 0.000 1.267 103 I HN -0.013 nan 8.210 nan 0.000 0.431 104 D N 7.851 128.277 120.400 0.043 0.000 2.422 104 D HA 0.145 4.785 4.640 -0.000 0.000 0.227 104 D C 1.034 177.364 176.300 0.050 0.000 1.190 104 D CA -0.072 53.955 54.000 0.044 0.000 0.905 104 D CB 0.938 41.761 40.800 0.039 0.000 1.034 104 D HN 0.614 nan 8.370 nan 0.000 0.507 105 L N 2.875 124.136 121.223 0.064 0.000 2.450 105 L HA -0.116 4.224 4.340 -0.000 0.000 0.224 105 L C 2.305 179.223 176.870 0.080 0.000 1.149 105 L CA 0.630 55.520 54.840 0.083 0.000 0.816 105 L CB -0.141 41.999 42.059 0.135 0.000 0.932 105 L HN 0.378 nan 8.230 nan 0.000 0.449 106 A N -0.130 122.729 122.820 0.064 0.000 1.975 106 A HA 0.103 4.423 4.320 -0.000 0.000 0.215 106 A C 2.456 180.066 177.584 0.043 0.000 1.170 106 A CA 1.073 53.141 52.037 0.052 0.000 0.656 106 A CB -0.303 18.723 19.000 0.044 0.000 0.821 106 A HN 0.326 nan 8.150 nan 0.000 0.449 107 A N -0.848 121.996 122.820 0.040 0.000 2.119 107 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 107 A C 1.865 179.470 177.584 0.035 0.000 1.152 107 A CA 1.189 53.246 52.037 0.034 0.000 0.708 107 A CB -0.357 18.661 19.000 0.031 0.000 0.805 107 A HN 0.522 nan 8.150 nan 0.000 0.460 108 L N -1.165 120.084 121.223 0.043 0.000 2.418 108 L HA 0.313 4.653 4.340 -0.000 0.000 0.218 108 L C 1.245 178.143 176.870 0.047 0.000 1.125 108 L CA 1.274 56.141 54.840 0.044 0.000 0.835 108 L CB -0.706 41.383 42.059 0.050 0.000 0.953 108 L HN 0.665 nan 8.230 nan 0.000 0.454 109 G N -0.080 108.748 108.800 0.047 0.000 2.750 109 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.228 109 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.228 109 G C 0.041 174.974 174.900 0.056 0.000 1.367 109 G CA 0.002 45.129 45.100 0.045 0.000 0.871 109 G HN 0.301 nan 8.290 nan 0.000 0.560 110 E N 1.355 121.585 120.200 0.050 0.000 2.676 110 E HA 0.167 4.517 4.350 -0.000 0.000 0.318 110 E C 0.402 177.041 176.600 0.065 0.000 1.514 110 E CA 0.019 56.453 56.400 0.057 0.000 1.667 110 E CB -0.429 29.296 29.700 0.042 0.000 1.336 110 E HN 0.374 nan 8.360 nan 0.000 0.492 111 N N -0.298 118.447 118.700 0.075 0.000 2.459 111 N HA 0.345 5.085 4.740 -0.000 0.000 0.288 111 N C -0.888 174.680 175.510 0.098 0.000 1.186 111 N CA -0.356 52.738 53.050 0.075 0.000 0.917 111 N CB 1.740 40.265 38.487 0.063 0.000 1.219 111 N HN -0.137 nan 8.380 nan 0.000 0.525 112 T N 0.852 115.457 114.554 0.086 0.000 2.841 112 T HA 0.496 4.846 4.350 -0.000 0.000 0.285 112 T C -0.574 174.150 174.700 0.039 0.000 0.991 112 T CA -0.406 61.752 62.100 0.097 0.000 0.966 112 T CB 0.420 69.364 68.868 0.127 0.000 0.962 112 T HN 0.241 nan 8.240 nan 0.000 0.438 113 I N 2.762 123.330 120.570 -0.002 0.000 2.355 113 I HA 0.553 4.723 4.170 -0.000 0.000 0.288 113 I C 0.241 176.321 176.117 -0.062 0.000 0.999 113 I CA -1.018 60.260 61.300 -0.037 0.000 1.163 113 I CB 1.362 39.331 38.000 -0.051 0.000 1.316 113 I HN 0.641 nan 8.210 nan 0.000 0.454 114 A N 8.188 130.984 122.820 -0.040 0.000 2.260 114 A HA 0.612 4.932 4.320 -0.000 0.000 0.312 114 A C -0.327 177.231 177.584 -0.043 0.000 1.321 114 A CA -0.454 51.561 52.037 -0.037 0.000 0.928 114 A CB 0.244 19.237 19.000 -0.010 0.000 1.158 114 A HN 0.531 nan 8.150 nan 0.000 0.542 115 I N 2.822 123.361 120.570 -0.051 0.000 2.342 115 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 115 I C -0.461 175.643 176.117 -0.023 0.000 1.010 115 I CA -0.196 61.080 61.300 -0.040 0.000 1.308 115 I CB 1.130 39.103 38.000 -0.044 0.000 1.400 115 I HN 0.530 nan 8.210 nan 0.000 0.488 116 D N 6.049 126.436 120.400 -0.023 0.000 2.492 116 D HA 0.305 4.945 4.640 -0.000 0.000 0.248 116 D C -1.093 175.188 176.300 -0.032 0.000 1.101 116 D CA -0.045 53.942 54.000 -0.023 0.000 0.840 116 D CB 2.227 43.010 40.800 -0.028 0.000 1.209 116 D HN 0.392 nan 8.370 nan 0.000 0.524 117 C N 2.569 121.848 119.300 -0.034 0.000 2.321 117 C HA 0.340 4.800 4.460 -0.000 0.000 0.323 117 C C -0.226 174.651 174.990 -0.188 0.000 1.191 117 C CA -0.940 58.040 59.018 -0.062 0.000 1.455 117 C CB 0.356 28.119 27.740 0.037 0.000 2.083 117 C HN 0.403 nan 8.230 nan 0.000 0.442 118 D N 2.614 122.908 120.400 -0.178 0.000 2.414 118 D HA 0.226 4.866 4.640 -0.000 0.000 0.232 118 D C -0.455 175.715 176.300 -0.217 0.000 1.070 118 D CA -0.068 53.798 54.000 -0.223 0.000 0.839 118 D CB 2.317 43.034 40.800 -0.138 0.000 1.079 118 D HN 0.245 nan 8.370 nan 0.000 0.521 119 V N 4.230 123.970 119.914 -0.289 0.000 2.439 119 V HA 0.026 4.146 4.120 -0.000 0.000 0.271 119 V C 1.681 177.691 176.094 -0.142 0.000 1.040 119 V CA 0.091 62.270 62.300 -0.202 0.000 1.002 119 V CB 0.923 32.625 31.823 -0.202 0.000 1.000 119 V HN 0.491 nan 8.190 nan 0.000 0.477 120 L N 3.169 124.325 121.223 -0.111 0.000 2.202 120 L HA 0.218 4.558 4.340 -0.000 0.000 0.205 120 L C 0.992 177.824 176.870 -0.063 0.000 1.083 120 L CA 0.779 55.571 54.840 -0.081 0.000 0.790 120 L CB 0.036 42.048 42.059 -0.078 0.000 0.942 120 L HN 0.690 nan 8.230 nan 0.000 0.452 121 Q N 0.067 119.832 119.800 -0.059 0.000 2.284 121 Q HA 0.616 4.956 4.340 -0.000 0.000 0.269 121 Q C -1.745 174.232 176.000 -0.038 0.000 1.026 121 Q CA -0.482 55.296 55.803 -0.042 0.000 0.831 121 Q CB 2.604 31.335 28.738 -0.011 0.000 1.322 121 Q HN 0.116 nan 8.270 nan 0.000 0.419 122 A N 3.046 125.831 122.820 -0.059 0.000 2.267 122 A HA 0.459 4.779 4.320 -0.000 0.000 0.315 122 A C -0.841 176.708 177.584 -0.058 0.000 1.297 122 A CA -0.398 51.609 52.037 -0.050 0.000 0.865 122 A CB 0.864 19.826 19.000 -0.062 0.000 1.165 122 A HN 0.747 nan 8.150 nan 0.000 0.513 123 D N 2.049 122.472 120.400 0.037 0.000 2.895 123 D HA 0.436 5.075 4.640 -0.000 0.000 0.350 123 D C 0.396 176.790 176.300 0.158 0.000 1.389 123 D CA 0.959 55.027 54.000 0.114 0.000 0.812 123 D CB 0.056 40.964 40.800 0.179 0.000 1.164 123 D HN 1.374 nan 8.370 nan 0.000 0.455 124 G N -0.725 108.153 108.800 0.130 0.000 2.721 124 G HA2 0.369 4.329 3.960 -0.000 0.000 0.686 124 G HA3 0.369 4.329 3.960 -0.000 0.000 0.686 124 G C 0.773 175.719 174.900 0.076 0.000 1.236 124 G CA -0.154 45.011 45.100 0.107 0.000 0.786 124 G HN 1.107 nan 8.290 nan 0.000 0.616 125 G N 0.121 108.949 108.800 0.046 0.000 2.198 125 G HA2 0.018 3.978 3.960 -0.000 0.000 0.260 125 G HA3 0.018 3.978 3.960 -0.000 0.000 0.260 125 G C 1.650 176.512 174.900 -0.063 0.000 1.025 125 G CA 1.756 46.870 45.100 0.024 0.000 0.769 125 G HN 2.643 nan 8.290 nan 0.000 0.507 126 T N -1.475 113.061 114.554 -0.031 0.000 2.821 126 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 126 T C 2.302 176.987 174.700 -0.025 0.000 1.046 126 T CA 1.627 63.713 62.100 -0.023 0.000 1.139 126 T CB -0.208 68.718 68.868 0.096 0.000 0.871 126 T HN 0.852 nan 8.240 nan 0.000 0.454 127 R N 1.607 122.064 120.500 -0.072 0.000 2.115 127 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 127 R C 2.441 178.661 176.300 -0.133 0.000 1.100 127 R CA 1.748 57.760 56.100 -0.148 0.000 0.980 127 R CB -1.231 28.909 30.300 -0.267 0.000 0.875 127 R HN 0.572 nan 8.270 nan 0.000 0.445 128 T N -1.445 113.026 114.554 -0.138 0.000 2.896 128 T HA 0.166 4.516 4.350 -0.000 0.000 0.263 128 T C 2.262 176.791 174.700 -0.286 0.000 1.050 128 T CA 0.658 62.682 62.100 -0.126 0.000 1.140 128 T CB -0.176 68.677 68.868 -0.026 0.000 0.877 128 T HN 0.320 nan 8.240 nan 0.000 0.457 129 A N 2.146 124.588 122.820 -0.631 0.000 1.902 129 A HA 0.265 4.584 4.320 -0.000 0.000 0.217 129 A C 2.829 180.129 177.584 -0.474 0.000 1.181 129 A CA 2.008 53.344 52.037 -1.169 0.000 0.623 129 A CB -1.467 16.732 19.000 -1.336 0.000 0.818 129 A HN 0.731 nan 8.150 nan 0.000 0.443 130 A N -0.053 122.616 122.820 -0.252 0.000 1.883 130 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 130 A C 2.140 179.689 177.584 -0.058 0.000 1.186 130 A CA 1.642 53.623 52.037 -0.093 0.000 0.624 130 A CB -0.640 18.392 19.000 0.054 0.000 0.822 130 A HN 0.514 nan 8.150 nan 0.000 0.444 131 I N -0.588 119.945 120.570 -0.061 0.000 2.226 131 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 131 I C 2.585 178.716 176.117 0.022 0.000 1.100 131 I CA 1.754 63.046 61.300 -0.014 0.000 1.374 131 I CB -0.650 37.336 38.000 -0.023 0.000 1.057 131 I HN 0.261 nan 8.210 nan 0.000 0.413 132 T N 0.324 114.873 114.554 -0.009 0.000 2.746 132 T HA -0.127 4.222 4.350 -0.000 0.000 0.267 132 T C 1.851 176.607 174.700 0.093 0.000 1.039 132 T CA 1.576 63.708 62.100 0.055 0.000 1.142 132 T CB -0.628 68.308 68.868 0.114 0.000 0.866 132 T HN 0.587 nan 8.240 nan 0.000 0.444 133 G N 0.703 109.517 108.800 0.024 0.000 2.408 133 G HA2 0.118 4.078 3.960 -0.000 0.000 0.215 133 G HA3 0.118 4.078 3.960 -0.000 0.000 0.215 133 G C 1.818 176.737 174.900 0.032 0.000 1.156 133 G CA 0.692 45.807 45.100 0.025 0.000 0.793 133 G HN 0.554 nan 8.290 nan 0.000 0.535 134 A N 0.154 122.991 122.820 0.029 0.000 1.972 134 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 134 A C 2.145 179.758 177.584 0.049 0.000 1.169 134 A CA 1.669 53.721 52.037 0.025 0.000 0.635 134 A CB -0.626 18.388 19.000 0.023 0.000 0.810 134 A HN 0.495 nan 8.150 nan 0.000 0.446 135 Y N 0.523 120.828 120.300 0.008 0.000 2.200 135 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 135 Y C 2.264 178.185 175.900 0.035 0.000 1.137 135 Y CA 1.847 59.963 58.100 0.028 0.000 1.163 135 Y CB -0.299 38.194 38.460 0.055 0.000 0.988 135 Y HN 0.063 nan 8.280 nan 0.000 0.518 136 V N 0.589 120.503 119.914 0.000 0.000 2.343 136 V HA -0.333 3.786 4.120 -0.000 0.000 0.247 136 V C 2.705 178.725 176.094 -0.122 0.000 1.051 136 V CA 1.825 64.086 62.300 -0.066 0.000 1.036 136 V CB -1.613 30.238 31.823 0.048 0.000 0.654 136 V HN 0.573 nan 8.190 nan 0.000 0.451 137 A N -0.112 122.660 122.820 -0.080 0.000 1.908 137 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 137 A C 2.169 179.694 177.584 -0.098 0.000 1.181 137 A CA 2.138 54.132 52.037 -0.071 0.000 0.627 137 A CB -0.581 18.390 19.000 -0.048 0.000 0.818 137 A HN 0.468 nan 8.150 nan 0.000 0.445 138 L N -0.268 120.862 121.223 -0.155 0.000 2.046 138 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 138 L C 2.618 179.367 176.870 -0.202 0.000 1.077 138 L CA 2.155 56.893 54.840 -0.170 0.000 0.747 138 L CB -0.825 41.122 42.059 -0.186 0.000 0.896 138 L HN 0.334 nan 8.230 nan 0.000 0.432 139 A N -0.772 121.842 122.820 -0.343 0.000 1.902 139 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 139 A C 2.029 179.584 177.584 -0.049 0.000 1.181 139 A CA 1.916 53.804 52.037 -0.248 0.000 0.623 139 A CB -0.855 17.960 19.000 -0.309 0.000 0.818 139 A HN 0.523 nan 8.150 nan 0.000 0.443 140 D N -0.052 120.344 120.400 -0.006 0.000 2.117 140 D HA -0.035 4.604 4.640 -0.000 0.000 0.197 140 D C 2.257 178.690 176.300 0.223 0.000 0.987 140 D CA 1.484 55.576 54.000 0.154 0.000 0.829 140 D CB -0.432 40.414 40.800 0.075 0.000 0.961 140 D HN 0.408 nan 8.370 nan 0.000 0.460 141 A N 0.520 123.396 122.820 0.093 0.000 1.902 141 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 141 A C 2.525 180.177 177.584 0.113 0.000 1.181 141 A CA 1.248 53.333 52.037 0.080 0.000 0.623 141 A CB -0.717 18.279 19.000 -0.007 0.000 0.818 141 A HN 0.153 nan 8.150 nan 0.000 0.443 142 V N -0.456 119.493 119.914 0.059 0.000 2.358 142 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 142 V C 2.733 178.865 176.094 0.064 0.000 1.047 142 V CA 2.430 64.759 62.300 0.049 0.000 1.035 142 V CB -1.220 30.608 31.823 0.010 0.000 0.658 142 V HN 0.599 nan 8.190 nan 0.000 0.452 143 T N -0.934 113.667 114.554 0.077 0.000 2.720 143 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 143 T C 1.694 176.387 174.700 -0.011 0.000 1.037 143 T CA 2.305 64.434 62.100 0.048 0.000 1.144 143 T CB -0.386 68.549 68.868 0.112 0.000 0.864 143 T HN 0.624 nan 8.240 nan 0.000 0.444 144 Y N 1.315 121.566 120.300 -0.081 0.000 2.114 144 Y HA -0.065 4.485 4.550 -0.000 0.000 0.284 144 Y C 2.111 177.958 175.900 -0.087 0.000 1.143 144 Y CA 1.193 59.207 58.100 -0.143 0.000 1.135 144 Y CB -0.369 38.070 38.460 -0.036 0.000 0.980 144 Y HN 0.087 nan 8.280 nan 0.000 0.499 145 L N -0.789 120.565 121.223 0.219 0.000 2.079 145 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 145 L C 2.821 179.687 176.870 -0.007 0.000 1.081 145 L CA 1.581 56.493 54.840 0.120 0.000 0.752 145 L CB -0.691 41.438 42.059 0.116 0.000 0.896 145 L HN 0.259 nan 8.230 nan 0.000 0.433 146 S N -0.526 115.160 115.700 -0.024 0.000 2.356 146 S HA -0.188 4.282 4.470 -0.000 0.000 0.223 146 S C 2.155 176.698 174.600 -0.096 0.000 1.032 146 S CA 1.254 59.427 58.200 -0.046 0.000 1.005 146 S CB -0.106 63.075 63.200 -0.033 0.000 0.867 146 S HN 0.461 nan 8.310 nan 0.000 0.449 147 A N 1.224 123.945 122.820 -0.165 0.000 1.908 147 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 147 A C 2.261 179.720 177.584 -0.210 0.000 1.181 147 A CA 1.865 53.774 52.037 -0.213 0.000 0.627 147 A CB -1.192 17.612 19.000 -0.327 0.000 0.818 147 A HN 0.777 nan 8.150 nan 0.000 0.445 148 A N -1.088 121.581 122.820 -0.251 0.000 2.235 148 A HA 0.408 4.728 4.320 -0.000 0.000 0.208 148 A C 1.581 179.110 177.584 -0.092 0.000 1.172 148 A CA 1.000 52.925 52.037 -0.188 0.000 0.786 148 A CB -1.356 17.522 19.000 -0.203 0.000 0.804 148 A HN 1.957 nan 8.150 nan 0.000 0.479 149 G N 0.104 108.857 108.800 -0.077 0.000 2.370 149 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.293 149 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.293 149 G C 0.437 175.325 174.900 -0.019 0.000 0.992 149 G CA 0.790 45.865 45.100 -0.042 0.000 1.247 149 G HN 0.579 nan 8.290 nan 0.000 0.505 150 K N -0.865 119.532 120.400 -0.006 0.000 2.438 150 K HA 0.258 4.577 4.320 -0.000 0.000 0.206 150 K C 0.916 177.529 176.600 0.021 0.000 1.081 150 K CA -0.285 56.011 56.287 0.014 0.000 1.053 150 K CB 0.664 33.184 32.500 0.033 0.000 0.908 150 K HN 0.423 nan 8.250 nan 0.000 0.556 151 L N 1.107 122.339 121.223 0.015 0.000 2.305 151 L HA 0.146 4.485 4.340 -0.000 0.000 0.281 151 L C 1.649 178.529 176.870 0.016 0.000 1.085 151 L CA -0.174 54.677 54.840 0.019 0.000 0.813 151 L CB 1.576 43.645 42.059 0.017 0.000 1.157 151 L HN 0.046 nan 8.230 nan 0.000 0.436 152 S N 1.314 117.027 115.700 0.021 0.000 2.399 152 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 152 S C 0.343 174.953 174.600 0.016 0.000 1.022 152 S CA 1.152 59.363 58.200 0.019 0.000 0.983 152 S CB -0.025 63.189 63.200 0.023 0.000 0.803 152 S HN 0.802 nan 8.310 nan 0.000 0.480 153 D N -1.141 119.270 120.400 0.017 0.000 2.819 153 D HA 0.422 5.062 4.640 -0.000 0.000 0.232 153 D C -2.079 174.229 176.300 0.014 0.000 1.160 153 D CA -1.987 52.022 54.000 0.015 0.000 0.858 153 D CB 1.902 42.713 40.800 0.018 0.000 1.610 153 D HN -0.139 nan 8.370 nan 0.000 0.481 154 P HA -0.038 nan 4.420 nan 0.000 0.226 154 P C -0.320 176.988 177.300 0.013 0.000 1.153 154 P CA 0.588 63.692 63.100 0.008 0.000 0.777 154 P CB 0.311 32.014 31.700 0.004 0.000 0.794 155 R N -0.304 120.206 120.500 0.018 0.000 2.639 155 R HA 0.256 4.596 4.340 -0.000 0.000 0.273 155 R C -2.117 174.201 176.300 0.029 0.000 1.732 155 R CA -1.331 54.783 56.100 0.024 0.000 1.586 155 R CB 0.961 31.275 30.300 0.023 0.000 1.263 155 R HN 0.029 nan 8.270 nan 0.000 0.615 156 P HA -0.079 nan 4.420 nan 0.000 0.221 156 P C 0.078 177.405 177.300 0.045 0.000 1.150 156 P CA 0.811 63.932 63.100 0.035 0.000 0.800 156 P CB 0.383 32.102 31.700 0.032 0.000 0.787 157 L N 0.341 121.597 121.223 0.055 0.000 2.313 157 L HA 0.143 4.483 4.340 -0.000 0.000 0.282 157 L C 1.368 178.284 176.870 0.076 0.000 1.092 157 L CA -0.043 54.849 54.840 0.088 0.000 0.831 157 L CB 0.780 42.913 42.059 0.124 0.000 1.159 157 L HN -0.005 nan 8.230 nan 0.000 0.442 158 S N 0.668 116.408 115.700 0.067 0.000 2.511 158 S HA 0.158 4.628 4.470 -0.000 0.000 0.214 158 S C 0.409 175.020 174.600 0.018 0.000 0.997 158 S CA -0.223 57.999 58.200 0.036 0.000 0.908 158 S CB -0.063 63.152 63.200 0.025 0.000 0.803 158 S HN 0.775 nan 8.310 nan 0.000 0.504 159 c N -0.587 118.032 118.600 0.031 0.000 3.292 159 c HA 0.896 5.466 4.570 -0.000 0.000 0.338 159 c C -0.422 173.619 174.090 -0.082 0.000 1.323 159 c CA -1.020 55.285 56.329 -0.041 0.000 1.232 159 c CB 0.909 43.370 42.510 -0.082 0.000 1.517 159 c HN 0.504 nan 8.230 nan 0.000 0.470 160 A N 1.198 123.854 122.820 -0.275 0.000 2.303 160 A HA 0.819 5.139 4.320 -0.000 0.000 0.317 160 A C -0.557 176.719 177.584 -0.513 0.000 1.149 160 A CA -0.461 51.149 52.037 -0.711 0.000 0.822 160 A CB 0.338 19.081 19.000 -0.429 0.000 1.131 160 A HN 0.843 nan 8.150 nan 0.000 0.493 161 I N 1.170 121.265 120.570 -0.793 0.000 2.404 161 I HA 0.641 4.811 4.170 -0.000 0.000 0.293 161 I C 0.396 176.486 176.117 -0.045 0.000 0.992 161 I CA 0.022 61.216 61.300 -0.176 0.000 1.149 161 I CB 1.168 39.121 38.000 -0.078 0.000 1.315 161 I HN 0.810 nan 8.210 nan 0.000 0.446 162 A N 4.873 127.700 122.820 0.012 0.000 2.566 162 A HA 1.010 5.330 4.320 -0.000 0.000 0.292 162 A C -1.322 176.195 177.584 -0.113 0.000 1.112 162 A CA -0.497 51.430 52.037 -0.183 0.000 0.707 162 A CB 2.184 20.751 19.000 -0.721 0.000 1.302 162 A HN 0.869 nan 8.150 nan 0.000 0.409 163 A N -0.545 122.229 122.820 -0.078 0.000 2.604 163 A HA 0.814 5.134 4.320 -0.000 0.000 0.295 163 A C -1.530 176.071 177.584 0.027 0.000 1.067 163 A CA -0.226 51.792 52.037 -0.031 0.000 0.683 163 A CB 1.361 20.346 19.000 -0.024 0.000 1.281 163 A HN 2.256 nan 8.150 nan 0.000 0.407 164 V N 1.165 121.091 119.914 0.019 0.000 3.048 164 V HA 0.711 4.831 4.120 -0.000 0.000 0.303 164 V C -0.034 176.073 176.094 0.022 0.000 1.214 164 V CA 0.148 62.485 62.300 0.063 0.000 0.984 164 V CB 2.525 34.359 31.823 0.019 0.000 1.054 164 V HN 1.838 nan 8.190 nan 0.000 0.430 165 S N 4.481 120.204 115.700 0.038 0.000 2.601 165 S HA 0.806 5.276 4.470 -0.000 0.000 0.271 165 S C -0.567 174.025 174.600 -0.015 0.000 1.305 165 S CA -0.302 57.900 58.200 0.002 0.000 1.022 165 S CB 1.641 64.847 63.200 0.011 0.000 0.940 165 S HN 1.579 nan 8.310 nan 0.000 0.525 166 V N 0.993 120.884 119.914 -0.038 0.000 3.048 166 V HA 0.858 4.978 4.120 -0.000 0.000 0.303 166 V C -0.099 175.956 176.094 -0.064 0.000 1.214 166 V CA 0.535 62.806 62.300 -0.047 0.000 0.984 166 V CB 1.802 33.592 31.823 -0.055 0.000 1.054 166 V HN 1.557 nan 8.190 nan 0.000 0.430 167 G N 2.887 111.653 108.800 -0.056 0.000 2.441 167 G HA2 0.520 4.480 3.960 -0.000 0.000 0.294 167 G HA3 0.520 4.480 3.960 -0.000 0.000 0.294 167 G C -1.784 173.090 174.900 -0.043 0.000 1.393 167 G CA -0.171 44.893 45.100 -0.061 0.000 0.796 167 G HN 1.000 nan 8.290 nan 0.000 0.494 168 V N 0.552 120.444 119.914 -0.037 0.000 2.385 168 V HA 0.546 4.666 4.120 -0.000 0.000 0.269 168 V C -0.108 175.975 176.094 -0.018 0.000 1.043 168 V CA -0.437 61.851 62.300 -0.022 0.000 0.906 168 V CB 0.803 32.619 31.823 -0.012 0.000 0.995 168 V HN 0.591 nan 8.190 nan 0.000 0.467 169 V N 3.870 123.775 119.914 -0.016 0.000 2.588 169 V HA 0.477 4.596 4.120 -0.000 0.000 0.304 169 V C -0.068 176.020 176.094 -0.009 0.000 1.042 169 V CA -0.756 61.535 62.300 -0.015 0.000 0.877 169 V CB 1.697 33.509 31.823 -0.018 0.000 0.996 169 V HN 0.912 nan 8.190 nan 0.000 0.425 170 D N 3.589 123.984 120.400 -0.008 0.000 2.751 170 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 170 D C 1.304 177.602 176.300 -0.002 0.000 1.149 170 D CA 1.718 55.715 54.000 -0.004 0.000 0.682 170 D CB -1.186 39.612 40.800 -0.004 0.000 1.068 170 D HN 1.573 nan 8.370 nan 0.000 0.429 171 G N -0.655 108.144 108.800 -0.002 0.000 2.162 171 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 171 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 171 G C 0.319 175.220 174.900 0.001 0.000 0.976 171 G CA 0.653 45.754 45.100 0.001 0.000 0.655 171 G HN 0.573 nan 8.290 nan 0.000 0.533 172 R N -0.852 119.647 120.500 -0.001 0.000 2.750 172 R HA 0.640 4.980 4.340 -0.000 0.000 0.281 172 R C 0.207 176.505 176.300 -0.004 0.000 0.972 172 R CA -1.016 55.084 56.100 -0.000 0.000 0.912 172 R CB 1.465 31.767 30.300 0.002 0.000 1.187 172 R HN 0.179 nan 8.270 nan 0.000 0.464 173 I N 3.255 123.824 120.570 -0.003 0.000 2.452 173 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 173 I C 0.230 176.344 176.117 -0.004 0.000 1.079 173 I CA 0.404 61.699 61.300 -0.009 0.000 1.387 173 I CB 0.523 38.517 38.000 -0.010 0.000 1.404 173 I HN 0.376 nan 8.210 nan 0.000 0.522 174 R N 4.316 124.809 120.500 -0.013 0.000 2.837 174 R HA 0.728 5.068 4.340 -0.000 0.000 0.271 174 R C -1.389 174.900 176.300 -0.019 0.000 0.993 174 R CA -0.801 55.291 56.100 -0.013 0.000 0.931 174 R CB 2.860 33.150 30.300 -0.018 0.000 1.206 174 R HN 0.340 nan 8.270 nan 0.000 0.474 175 V N 1.506 121.407 119.914 -0.022 0.000 2.628 175 V HA 0.311 4.431 4.120 -0.000 0.000 0.306 175 V C -1.121 174.954 176.094 -0.032 0.000 1.045 175 V CA -0.131 62.153 62.300 -0.027 0.000 0.905 175 V CB 1.738 33.547 31.823 -0.025 0.000 0.997 175 V HN 0.900 nan 8.190 nan 0.000 0.436 176 D N 3.677 124.069 120.400 -0.013 0.000 3.187 176 D HA -0.168 4.472 4.640 -0.000 0.000 0.244 176 D C -0.700 175.612 176.300 0.020 0.000 1.114 176 D CA 0.739 54.748 54.000 0.014 0.000 0.920 176 D CB -0.699 40.078 40.800 -0.039 0.000 0.970 176 D HN 0.486 nan 8.370 nan 0.000 0.418 177 L N 1.925 123.163 121.223 0.025 0.000 2.319 177 L HA 0.486 4.826 4.340 -0.000 0.000 0.280 177 L C -1.529 175.372 176.870 0.051 0.000 1.099 177 L CA -1.733 53.119 54.840 0.020 0.000 0.828 177 L CB 0.531 42.588 42.059 -0.002 0.000 1.150 177 L HN 0.120 nan 8.230 nan 0.000 0.442 178 P HA 0.013 nan 4.420 nan 0.000 0.277 178 P C 0.388 177.768 177.300 0.134 0.000 1.276 178 P CA -0.394 62.778 63.100 0.119 0.000 0.788 178 P CB 0.515 32.294 31.700 0.132 0.000 1.114 179 Y N 0.585 120.933 120.300 0.079 0.000 2.081 179 Y HA -0.297 4.253 4.550 0.000 0.000 0.280 179 Y C 2.102 178.051 175.900 0.082 0.000 1.163 179 Y CA 1.996 60.147 58.100 0.085 0.000 1.135 179 Y CB -0.435 38.114 38.460 0.149 0.000 0.970 179 Y HN 0.253 nan 8.280 nan 0.000 0.498 180 E N 0.504 120.801 120.200 0.162 0.000 2.110 180 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 180 E C 2.098 178.664 176.600 -0.056 0.000 0.988 180 E CA 1.651 58.076 56.400 0.041 0.000 0.804 180 E CB -0.236 29.546 29.700 0.136 0.000 0.745 180 E HN 0.710 nan 8.360 nan 0.000 0.458 181 E N 0.418 120.605 120.200 -0.022 0.000 2.072 181 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 181 E C 1.862 178.420 176.600 -0.071 0.000 0.985 181 E CA 1.130 57.510 56.400 -0.034 0.000 0.801 181 E CB -0.095 29.599 29.700 -0.010 0.000 0.750 181 E HN 0.234 nan 8.360 nan 0.000 0.452 182 D N 0.646 120.988 120.400 -0.096 0.000 2.104 182 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 182 D C 1.957 178.165 176.300 -0.153 0.000 0.994 182 D CA 2.033 55.965 54.000 -0.113 0.000 0.830 182 D CB -0.018 40.715 40.800 -0.112 0.000 0.959 182 D HN 0.090 nan 8.370 nan 0.000 0.452 183 S N -1.160 114.383 115.700 -0.263 0.000 2.547 183 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 183 S C 1.908 176.431 174.600 -0.128 0.000 0.980 183 S CA 0.475 58.530 58.200 -0.241 0.000 0.941 183 S CB -0.176 62.789 63.200 -0.391 0.000 0.763 183 S HN 0.276 nan 8.310 nan 0.000 0.532 184 R N 0.622 121.062 120.500 -0.100 0.000 2.373 184 R HA 0.467 4.807 4.340 -0.000 0.000 0.221 184 R C 0.536 176.811 176.300 -0.041 0.000 0.893 184 R CA 0.376 56.442 56.100 -0.056 0.000 1.049 184 R CB 0.157 30.430 30.300 -0.044 0.000 1.119 184 R HN 0.405 nan 8.270 nan 0.000 0.535 185 A N 1.728 124.520 122.820 -0.047 0.000 2.520 185 A HA -0.005 4.315 4.320 -0.000 0.000 0.245 185 A C 0.909 178.480 177.584 -0.021 0.000 1.072 185 A CA -0.034 51.983 52.037 -0.033 0.000 0.761 185 A CB 0.295 19.271 19.000 -0.039 0.000 1.004 185 A HN 0.599 nan 8.150 nan 0.000 0.499 186 E N 1.769 121.962 120.200 -0.011 0.000 2.216 186 E HA 0.113 4.463 4.350 -0.000 0.000 0.192 186 E C -0.202 176.405 176.600 0.011 0.000 0.988 186 E CA 0.865 57.266 56.400 0.001 0.000 0.834 186 E CB -0.008 29.696 29.700 0.006 0.000 0.772 186 E HN 0.294 nan 8.360 nan 0.000 0.479 187 V N 2.482 122.396 119.914 0.000 0.000 2.777 187 V HA 0.260 4.379 4.120 -0.000 0.000 0.306 187 V C -1.313 174.756 176.094 -0.042 0.000 1.112 187 V CA -0.730 61.569 62.300 -0.001 0.000 0.917 187 V CB 1.957 33.788 31.823 0.013 0.000 1.018 187 V HN 0.393 nan 8.190 nan 0.000 0.426 188 D N 4.146 124.514 120.400 -0.053 0.000 2.583 188 D HA 0.736 5.376 4.640 -0.000 0.000 0.248 188 D C -1.025 175.220 176.300 -0.092 0.000 1.209 188 D CA -0.745 53.212 54.000 -0.072 0.000 0.848 188 D CB 3.050 43.819 40.800 -0.051 0.000 1.431 188 D HN 0.517 nan 8.370 nan 0.000 0.436 189 M N 0.464 120.007 119.600 -0.095 0.000 2.562 189 M HA 0.269 4.749 4.480 -0.000 0.000 0.281 189 M C -2.225 174.029 176.300 -0.076 0.000 1.195 189 M CA -0.619 54.616 55.300 -0.108 0.000 0.888 189 M CB 2.578 35.064 32.600 -0.190 0.000 1.731 189 M HN 0.283 nan 8.290 nan 0.000 0.493 190 N N 1.887 120.548 118.700 -0.064 0.000 2.407 190 N HA 0.550 5.289 4.740 -0.000 0.000 0.277 190 N C -1.687 173.796 175.510 -0.045 0.000 0.995 190 N CA -0.339 52.681 53.050 -0.050 0.000 0.903 190 N CB 2.446 40.903 38.487 -0.051 0.000 1.218 190 N HN 0.329 nan 8.380 nan 0.000 0.487 191 V N 2.284 122.176 119.914 -0.037 0.000 2.417 191 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 191 V C 0.091 176.174 176.094 -0.018 0.000 1.024 191 V CA -0.772 61.511 62.300 -0.029 0.000 0.861 191 V CB 1.836 33.641 31.823 -0.031 0.000 0.985 191 V HN 0.292 nan 8.190 nan 0.000 0.436 192 V N 4.147 124.056 119.914 -0.008 0.000 2.398 192 V HA 0.917 5.037 4.120 -0.000 0.000 0.286 192 V C 0.308 176.419 176.094 0.028 0.000 1.026 192 V CA -0.211 62.091 62.300 0.003 0.000 0.868 192 V CB 1.305 33.128 31.823 0.000 0.000 0.982 192 V HN 1.048 nan 8.190 nan 0.000 0.443 193 A N 3.337 126.195 122.820 0.063 0.000 2.569 193 A HA 0.976 5.296 4.320 -0.000 0.000 0.290 193 A C -0.152 177.564 177.584 0.220 0.000 1.136 193 A CA -0.256 51.854 52.037 0.122 0.000 0.710 193 A CB 2.152 21.238 19.000 0.144 0.000 1.303 193 A HN 0.888 nan 8.150 nan 0.000 0.413 194 T N -1.973 112.663 114.554 0.137 0.000 2.950 194 T HA 0.513 4.863 4.350 -0.000 0.000 0.288 194 T C 0.142 174.641 174.700 -0.335 0.000 1.035 194 T CA 0.200 62.290 62.100 -0.017 0.000 1.028 194 T CB 1.426 70.242 68.868 -0.087 0.000 1.109 194 T HN 0.648 nan 8.240 nan 0.000 0.514 195 D N -0.307 119.567 120.400 -0.875 0.000 2.349 195 D HA -0.032 4.608 4.640 -0.000 0.000 0.224 195 D C 1.376 177.399 176.300 -0.462 0.000 1.029 195 D CA 0.451 53.777 54.000 -1.125 0.000 0.879 195 D CB -0.620 39.416 40.800 -1.272 0.000 0.906 195 D HN 0.694 nan 8.370 nan 0.000 0.528 196 T N -3.473 110.906 114.554 -0.290 0.000 3.251 196 T HA 0.460 4.810 4.350 -0.000 0.000 0.259 196 T C 1.395 176.032 174.700 -0.105 0.000 0.998 196 T CA -0.143 61.860 62.100 -0.161 0.000 0.905 196 T CB -0.330 68.469 68.868 -0.115 0.000 1.067 196 T HN 0.281 nan 8.240 nan 0.000 0.569 197 G N 1.553 110.290 108.800 -0.104 0.000 2.225 197 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.264 197 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.264 197 G C 0.094 174.977 174.900 -0.027 0.000 1.060 197 G CA 0.277 45.346 45.100 -0.050 0.000 0.833 197 G HN 1.288 nan 8.290 nan 0.000 0.498 198 T N -2.655 111.884 114.554 -0.024 0.000 2.865 198 T HA 0.790 5.140 4.350 -0.000 0.000 0.294 198 T C -0.092 174.615 174.700 0.012 0.000 1.119 198 T CA -1.117 60.979 62.100 -0.006 0.000 1.007 198 T CB 2.432 71.293 68.868 -0.012 0.000 1.225 198 T HN 0.580 nan 8.240 nan 0.000 0.515 199 L N 1.176 122.408 121.223 0.015 0.000 2.344 199 L HA 0.623 4.963 4.340 -0.000 0.000 0.272 199 L C 0.629 177.510 176.870 0.019 0.000 1.035 199 L CA -1.019 53.835 54.840 0.022 0.000 0.807 199 L CB 1.821 43.892 42.059 0.020 0.000 1.237 199 L HN 0.586 nan 8.230 nan 0.000 0.442 200 V N -0.128 119.798 119.914 0.021 0.000 3.090 200 V HA 0.225 4.345 4.120 -0.000 0.000 0.237 200 V C 0.061 176.163 176.094 0.014 0.000 1.209 200 V CA 0.372 62.682 62.300 0.017 0.000 1.209 200 V CB 0.908 32.741 31.823 0.017 0.000 0.971 200 V HN 0.863 nan 8.190 nan 0.000 0.477 201 E N -0.779 119.428 120.200 0.011 0.000 2.388 201 E HA 0.470 4.820 4.350 -0.000 0.000 0.282 201 E C -2.037 174.564 176.600 0.002 0.000 1.026 201 E CA -0.538 55.867 56.400 0.008 0.000 0.820 201 E CB 2.042 31.744 29.700 0.003 0.000 1.226 201 E HN 0.228 nan 8.360 nan 0.000 0.432 202 I N 2.996 123.569 120.570 0.006 0.000 2.389 202 I HA 0.401 4.571 4.170 -0.000 0.000 0.288 202 I C -0.489 175.628 176.117 0.001 0.000 0.999 202 I CA -0.684 60.613 61.300 -0.005 0.000 1.129 202 I CB 1.725 39.727 38.000 0.003 0.000 1.288 202 I HN 0.346 nan 8.210 nan 0.000 0.444 203 Q N 4.092 123.882 119.800 -0.017 0.000 2.389 203 Q HA 0.435 4.775 4.340 -0.000 0.000 0.277 203 Q C -0.156 175.833 176.000 -0.020 0.000 1.082 203 Q CA -0.422 55.373 55.803 -0.013 0.000 0.810 203 Q CB 2.544 31.267 28.738 -0.026 0.000 1.374 203 Q HN 0.890 nan 8.270 nan 0.000 0.422 204 G N 2.512 111.309 108.800 -0.005 0.000 2.392 204 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.290 204 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.290 204 G C -0.121 174.778 174.900 -0.001 0.000 1.032 204 G CA 0.606 45.700 45.100 -0.009 0.000 1.269 204 G HN 0.552 nan 8.290 nan 0.000 0.511 205 T N 0.614 115.189 114.554 0.036 0.000 2.940 205 T HA 0.475 4.825 4.350 -0.000 0.000 0.309 205 T C 1.485 176.206 174.700 0.035 0.000 1.056 205 T CA 0.501 62.634 62.100 0.055 0.000 1.137 205 T CB 1.308 70.283 68.868 0.179 0.000 0.976 205 T HN 1.325 nan 8.240 nan 0.000 0.547 206 G N 1.352 110.164 108.800 0.021 0.000 2.491 206 G HA2 0.249 4.208 3.960 -0.000 0.000 0.238 206 G HA3 0.249 4.208 3.960 -0.000 0.000 0.238 206 G C -0.007 174.907 174.900 0.023 0.000 1.277 206 G CA -0.506 44.599 45.100 0.010 0.000 0.851 206 G HN 0.758 nan 8.290 nan 0.000 0.573 207 E N 0.426 120.633 120.200 0.011 0.000 2.606 207 E HA 0.331 4.681 4.350 -0.000 0.000 0.248 207 E C 1.344 177.954 176.600 0.017 0.000 1.005 207 E CA 1.405 57.813 56.400 0.013 0.000 0.946 207 E CB -0.285 29.419 29.700 0.006 0.000 0.928 207 E HN 1.310 nan 8.360 nan 0.000 0.494 208 G N 2.512 111.325 108.800 0.022 0.000 2.141 208 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.231 208 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.231 208 G C 0.108 175.025 174.900 0.028 0.000 0.984 208 G CA -0.033 45.079 45.100 0.019 0.000 0.660 208 G HN 0.940 nan 8.290 nan 0.000 0.525 209 A N 0.016 122.865 122.820 0.049 0.000 2.330 209 A HA 0.967 5.286 4.320 -0.000 0.000 0.327 209 A C 0.256 177.901 177.584 0.103 0.000 1.155 209 A CA 0.537 52.620 52.037 0.076 0.000 0.803 209 A CB 1.455 20.511 19.000 0.093 0.000 1.208 209 A HN 1.796 nan 8.150 nan 0.000 0.477 210 T N -0.214 114.387 114.554 0.078 0.000 2.876 210 T HA 0.772 5.122 4.350 -0.000 0.000 0.289 210 T C -0.609 174.129 174.700 0.063 0.000 1.014 210 T CA -0.560 61.538 62.100 -0.003 0.000 0.986 210 T CB 0.744 69.564 68.868 -0.081 0.000 1.021 210 T HN 1.093 nan 8.240 nan 0.000 0.458 211 F N 0.947 120.895 119.950 -0.004 0.000 2.561 211 F HA 0.935 5.462 4.527 -0.000 0.000 0.321 211 F C -0.030 175.768 175.800 -0.003 0.000 1.065 211 F CA -1.725 56.273 58.000 -0.004 0.000 0.934 211 F CB 0.818 39.815 39.000 -0.004 0.000 1.215 211 F HN 0.856 nan 8.300 nan 0.000 0.471 212 A N 2.341 125.264 122.820 0.172 0.000 2.271 212 A HA 0.493 4.813 4.320 -0.000 0.000 0.288 212 A C 1.293 178.976 177.584 0.164 0.000 1.094 212 A CA -0.801 51.290 52.037 0.090 0.000 0.828 212 A CB 0.583 19.620 19.000 0.062 0.000 1.091 212 A HN 0.903 nan 8.150 nan 0.000 0.493 213 R N 0.563 121.119 120.500 0.094 0.000 2.091 213 R HA -0.149 4.190 4.340 -0.000 0.000 0.238 213 R C 2.486 178.842 176.300 0.092 0.000 1.136 213 R CA 1.954 58.115 56.100 0.101 0.000 0.959 213 R CB -0.869 29.462 30.300 0.053 0.000 0.856 213 R HN 0.937 nan 8.270 nan 0.000 0.437 214 S N -0.007 115.733 115.700 0.067 0.000 2.368 214 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 214 S C 2.035 176.666 174.600 0.052 0.000 1.030 214 S CA 1.825 60.054 58.200 0.048 0.000 0.999 214 S CB -0.700 62.521 63.200 0.035 0.000 0.844 214 S HN 0.235 nan 8.310 nan 0.000 0.459 215 T N 2.992 117.592 114.554 0.075 0.000 2.746 215 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 215 T C 1.702 176.417 174.700 0.025 0.000 1.039 215 T CA 1.311 63.446 62.100 0.059 0.000 1.142 215 T CB -0.630 68.297 68.868 0.098 0.000 0.866 215 T HN 0.294 nan 8.240 nan 0.000 0.444 216 L N 1.849 123.121 121.223 0.083 0.000 2.012 216 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 216 L C 1.867 178.733 176.870 -0.006 0.000 1.073 216 L CA 1.890 56.736 54.840 0.010 0.000 0.748 216 L CB -0.859 41.304 42.059 0.173 0.000 0.891 216 L HN 0.086 nan 8.230 nan 0.000 0.431 217 D N -0.288 120.128 120.400 0.026 0.000 2.117 217 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 217 D C 2.152 178.450 176.300 -0.003 0.000 0.987 217 D CA 1.329 55.337 54.000 0.013 0.000 0.829 217 D CB 0.008 40.821 40.800 0.021 0.000 0.961 217 D HN 0.437 nan 8.370 nan 0.000 0.460 218 K N 0.240 120.637 120.400 -0.004 0.000 2.057 218 K HA -0.029 4.290 4.320 -0.000 0.000 0.206 218 K C 2.388 178.973 176.600 -0.026 0.000 1.050 218 K CA 0.435 56.715 56.287 -0.011 0.000 0.935 218 K CB -0.110 32.386 32.500 -0.006 0.000 0.715 218 K HN 0.125 nan 8.250 nan 0.000 0.439 219 L N 0.981 122.176 121.223 -0.047 0.000 2.042 219 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 219 L C 2.357 179.193 176.870 -0.057 0.000 1.076 219 L CA 1.124 55.921 54.840 -0.071 0.000 0.749 219 L CB -0.438 41.539 42.059 -0.136 0.000 0.893 219 L HN 0.186 nan 8.230 nan 0.000 0.432 220 L N -0.667 120.527 121.223 -0.048 0.000 2.005 220 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 220 L C 2.342 179.202 176.870 -0.015 0.000 1.072 220 L CA 1.137 55.959 54.840 -0.029 0.000 0.744 220 L CB -0.684 41.365 42.059 -0.017 0.000 0.895 220 L HN 0.267 nan 8.230 nan 0.000 0.433 221 D N -0.198 120.194 120.400 -0.012 0.000 2.133 221 D HA -0.285 4.355 4.640 -0.000 0.000 0.192 221 D C 1.999 178.293 176.300 -0.009 0.000 1.001 221 D CA 1.714 55.709 54.000 -0.008 0.000 0.844 221 D CB -0.163 40.631 40.800 -0.010 0.000 0.944 221 D HN 0.189 nan 8.370 nan 0.000 0.447 222 M N 0.903 120.496 119.600 -0.012 0.000 2.067 222 M HA -0.085 4.395 4.480 -0.000 0.000 0.260 222 M C 1.996 178.291 176.300 -0.008 0.000 1.069 222 M CA 1.964 57.261 55.300 -0.006 0.000 1.117 222 M CB -0.528 32.068 32.600 -0.007 0.000 1.334 222 M HN -0.015 nan 8.290 nan 0.000 0.407 223 A N 0.043 122.852 122.820 -0.019 0.000 1.908 223 A HA -0.137 4.182 4.320 -0.000 0.000 0.218 223 A C 2.206 179.781 177.584 -0.016 0.000 1.181 223 A CA 1.942 53.964 52.037 -0.024 0.000 0.627 223 A CB -1.246 17.736 19.000 -0.030 0.000 0.818 223 A HN 0.616 nan 8.150 nan 0.000 0.445 224 L N -0.939 120.284 121.223 0.001 0.000 2.141 224 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 224 L C 2.813 179.702 176.870 0.031 0.000 1.094 224 L CA 0.895 55.752 54.840 0.028 0.000 0.763 224 L CB -0.857 41.223 42.059 0.035 0.000 0.908 224 L HN 0.511 nan 8.230 nan 0.000 0.437 225 G N -0.081 108.727 108.800 0.013 0.000 2.421 225 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 225 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 225 G C 1.772 176.673 174.900 0.002 0.000 1.171 225 G CA 0.841 45.948 45.100 0.012 0.000 0.775 225 G HN 0.456 nan 8.290 nan 0.000 0.543 226 A N -0.184 122.625 122.820 -0.019 0.000 1.930 226 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 226 A C 2.556 180.070 177.584 -0.117 0.000 1.175 226 A CA 1.724 53.726 52.037 -0.058 0.000 0.627 226 A CB -0.965 17.995 19.000 -0.067 0.000 0.815 226 A HN 0.419 nan 8.150 nan 0.000 0.443 227 C N -0.372 118.850 119.300 -0.130 0.000 2.413 227 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 227 C C 2.340 177.115 174.990 -0.359 0.000 1.265 227 C CA 1.085 59.910 59.018 -0.321 0.000 1.752 227 C CB -1.181 26.411 27.740 -0.246 0.000 1.998 227 C HN 0.591 nan 8.230 nan 0.000 0.489 228 D N 0.415 120.827 120.400 0.021 0.000 2.133 228 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 228 D C 2.169 178.519 176.300 0.085 0.000 0.997 228 D CA 1.736 55.862 54.000 0.210 0.000 0.840 228 D CB -0.545 40.339 40.800 0.140 0.000 0.947 228 D HN 0.457 nan 8.370 nan 0.000 0.452 229 T N 0.891 115.430 114.554 -0.024 0.000 2.821 229 T HA -0.052 4.297 4.350 -0.000 0.000 0.267 229 T C 2.218 176.864 174.700 -0.091 0.000 1.046 229 T CA 0.458 62.530 62.100 -0.047 0.000 1.139 229 T CB -0.106 68.718 68.868 -0.074 0.000 0.871 229 T HN 0.148 nan 8.240 nan 0.000 0.454 230 L N -0.326 120.775 121.223 -0.203 0.000 2.056 230 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 230 L C 2.272 179.048 176.870 -0.157 0.000 1.078 230 L CA 1.178 55.877 54.840 -0.236 0.000 0.749 230 L CB -0.614 41.236 42.059 -0.348 0.000 0.901 230 L HN 0.194 nan 8.230 nan 0.000 0.433 231 F N 0.389 120.334 119.950 -0.008 0.000 2.161 231 F HA -0.208 4.318 4.527 -0.001 0.000 0.300 231 F C 2.610 178.416 175.800 0.010 0.000 1.089 231 F CA 1.107 59.102 58.000 -0.009 0.000 1.282 231 F CB -1.099 37.883 39.000 -0.029 0.000 1.010 231 F HN 0.019 nan 8.300 nan 0.000 0.485 232 A N -0.010 122.912 122.820 0.169 0.000 1.898 232 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 232 A C 2.453 180.080 177.584 0.071 0.000 1.181 232 A CA 1.595 53.694 52.037 0.102 0.000 0.620 232 A CB -1.280 17.759 19.000 0.065 0.000 0.819 232 A HN 0.284 nan 8.150 nan 0.000 0.442 233 A N -0.624 122.221 122.820 0.042 0.000 1.933 233 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 233 A C 2.128 179.751 177.584 0.065 0.000 1.175 233 A CA 1.713 53.769 52.037 0.031 0.000 0.628 233 A CB -0.570 18.427 19.000 -0.004 0.000 0.814 233 A HN 0.662 nan 8.150 nan 0.000 0.444 234 Q N -0.910 118.950 119.800 0.099 0.000 2.050 234 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 234 Q C 2.412 178.496 176.000 0.139 0.000 0.980 234 Q CA 1.454 57.344 55.803 0.145 0.000 0.840 234 Q CB -0.177 28.696 28.738 0.224 0.000 0.898 234 Q HN 0.607 nan 8.270 nan 0.000 0.424 235 R N 0.486 121.067 120.500 0.135 0.000 2.081 235 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 235 R C 1.747 178.095 176.300 0.079 0.000 1.131 235 R CA 1.515 57.681 56.100 0.110 0.000 0.960 235 R CB -0.062 30.297 30.300 0.098 0.000 0.856 235 R HN 0.291 nan 8.270 nan 0.000 0.436 236 D N 0.270 120.710 120.400 0.066 0.000 2.097 236 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 236 D C 1.740 178.068 176.300 0.047 0.000 0.989 236 D CA 1.608 55.638 54.000 0.049 0.000 0.827 236 D CB -0.271 40.552 40.800 0.038 0.000 0.966 236 D HN 0.253 nan 8.370 nan 0.000 0.456 237 A N 0.377 123.228 122.820 0.052 0.000 1.930 237 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 237 A C 2.314 179.925 177.584 0.045 0.000 1.175 237 A CA 0.763 52.826 52.037 0.044 0.000 0.627 237 A CB -0.633 18.395 19.000 0.046 0.000 0.815 237 A HN 0.211 nan 8.150 nan 0.000 0.443 238 L N -0.954 120.306 121.223 0.062 0.000 2.395 238 L HA -0.031 4.308 4.340 -0.000 0.000 0.218 238 L C 2.800 179.707 176.870 0.061 0.000 1.130 238 L CA 0.563 55.441 54.840 0.063 0.000 0.826 238 L CB -0.272 41.837 42.059 0.084 0.000 0.941 238 L HN 0.424 nan 8.230 nan 0.000 0.451 239 A N -0.009 122.844 122.820 0.056 0.000 2.066 239 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 239 A C 1.263 178.874 177.584 0.045 0.000 1.157 239 A CA 0.415 52.481 52.037 0.049 0.000 0.670 239 A CB -0.347 18.679 19.000 0.043 0.000 0.804 239 A HN 0.246 nan 8.150 nan 0.000 0.453 240 L N 0.013 121.261 121.223 0.042 0.000 2.472 240 L HA 0.221 4.561 4.340 -0.000 0.000 0.260 240 L C -2.124 174.777 176.870 0.051 0.000 1.209 240 L CA -1.906 52.957 54.840 0.038 0.000 0.817 240 L CB -0.256 41.820 42.059 0.028 0.000 1.106 240 L HN 0.052 nan 8.230 nan 0.000 0.479 241 P HA -0.011 nan 4.420 nan 0.000 0.271 241 P C -0.971 176.392 177.300 0.105 0.000 1.218 241 P CA -0.216 62.934 63.100 0.082 0.000 0.780 241 P CB 0.221 31.962 31.700 0.068 0.000 0.901 242 Y N 4.345 124.660 120.300 0.025 0.000 2.729 242 Y HA 0.065 4.615 4.550 -0.000 0.000 0.331 242 Y C -1.521 174.400 175.900 0.034 0.000 1.208 242 Y CA -1.341 56.779 58.100 0.033 0.000 1.521 242 Y CB -0.122 38.360 38.460 0.036 0.000 1.233 242 Y HN 0.342 nan 8.280 nan 0.000 0.539 243 P HA 0.282 nan 4.420 nan 0.000 0.230 243 P C -0.110 177.133 177.300 -0.096 0.000 1.791 243 P CA 0.481 63.488 63.100 -0.155 0.000 1.020 243 P CB 0.076 31.664 31.700 -0.188 0.000 1.977 244 G N -0.911 107.993 108.800 0.172 0.000 2.356 244 G HA2 0.267 4.227 3.960 -0.000 0.000 0.281 244 G HA3 0.267 4.227 3.960 -0.000 0.000 0.281 244 G C -1.831 173.247 174.900 0.298 0.000 1.246 244 G CA -0.487 44.775 45.100 0.269 0.000 0.889 244 G HN -0.056 nan 8.290 nan 0.000 0.486 245 V N 1.823 121.881 119.914 0.241 0.000 2.313 245 V HA 0.438 4.558 4.120 -0.000 0.000 0.278 245 V C 0.481 176.580 176.094 0.007 0.000 1.017 245 V CA -0.525 61.839 62.300 0.105 0.000 0.823 245 V CB 0.826 32.692 31.823 0.072 0.000 1.010 245 V HN 0.580 nan 8.190 nan 0.000 0.443 246 L N 6.600 127.748 121.223 -0.125 0.000 2.453 246 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 246 L C -1.529 175.181 176.870 -0.266 0.000 1.182 246 L CA -1.182 53.469 54.840 -0.315 0.000 0.858 246 L CB 0.025 41.900 42.059 -0.306 0.000 1.120 246 L HN 0.429 nan 8.230 nan 0.000 0.474 247 P HA 0.000 nan 4.420 nan 0.000 0.216 247 P CA 0.000 62.909 63.100 -0.318 0.000 0.800 247 P CB 0.000 31.398 31.700 -0.503 0.000 0.726