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 2fzv_1_C DATA FIRST_RESID -8 DATA SEQUENCE ENLYFQSNAM RLRHLSDPDS LPALDKSFAI ERPALGLAPD APPVRILLLY DATA SEQUENCE GSLRARSFSR LAVEEAARLL QFFGAETRIF DPSDLPLPDQ VQSDDHPAVK DATA SEQUENCE ELRALSEWSE GQVWCSPERH GQITSVMKAQ IDHLPLXXXX IRPTQGRTLA DATA SEQUENCE VMQVSGGSQS FNAVNTLRLL GRWMRMFTIP NQSSIAKAFQ EFDAAGRMKP DATA SEQUENCE SPYYDRIADV MEELVRFTAL VRPHREALTD RYSERKAAGH 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 -8 E HA 0.000 nan 4.350 nan 0.000 0.291 -8 E C 0.000 176.545 176.600 -0.092 0.000 1.382 -8 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 -8 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 -7 N N 1.769 120.416 118.700 -0.087 0.000 2.431 -7 N HA 0.204 4.943 4.740 -0.001 0.000 0.265 -7 N C 0.420 175.723 175.510 -0.345 0.000 1.184 -7 N CA 0.500 53.430 53.050 -0.199 0.000 0.943 -7 N CB 0.808 39.250 38.487 -0.076 0.000 1.080 -7 N HN 0.287 nan 8.380 nan 0.000 0.477 -6 L N 1.351 122.205 121.223 -0.616 0.000 2.803 -6 L HA 0.281 4.621 4.340 -0.001 0.000 0.246 -6 L C -0.412 175.820 176.870 -1.065 0.000 1.100 -6 L CA 0.095 54.462 54.840 -0.788 0.000 0.919 -6 L CB 0.138 41.632 42.059 -0.941 0.000 1.285 -6 L HN 0.381 nan 8.230 nan 0.000 0.522 -5 Y N -0.723 119.169 120.300 -0.681 0.000 2.485 -5 Y HA 0.640 5.189 4.550 -0.001 0.000 0.345 -5 Y C -0.693 174.659 175.900 -0.913 0.000 0.998 -5 Y CA -1.085 56.678 58.100 -0.562 0.000 1.059 -5 Y CB 1.578 39.883 38.460 -0.259 0.000 1.234 -5 Y HN -0.256 nan 8.280 nan 0.000 0.461 -4 F N 0.750 120.782 119.950 0.138 0.000 2.569 -4 F HA 0.492 5.018 4.527 -0.001 0.000 0.312 -4 F C -0.542 175.290 175.800 0.055 0.000 1.109 -4 F CA -0.956 57.085 58.000 0.069 0.000 0.919 -4 F CB 2.256 41.275 39.000 0.031 0.000 1.211 -4 F HN 0.297 nan 8.300 nan 0.000 0.446 -3 Q N 0.573 120.488 119.800 0.192 0.000 2.342 -3 Q HA 0.718 5.058 4.340 -0.001 0.000 0.267 -3 Q C -0.585 175.462 176.000 0.079 0.000 1.038 -3 Q CA -0.203 55.663 55.803 0.105 0.000 0.832 -3 Q CB 2.237 31.008 28.738 0.054 0.000 1.323 -3 Q HN 0.655 nan 8.270 nan 0.000 0.448 -2 S N 1.939 117.670 115.700 0.052 0.000 2.560 -2 S HA 0.128 4.598 4.470 -0.001 0.000 0.281 -2 S C -0.325 174.284 174.600 0.014 0.000 1.075 -2 S CA -0.335 57.880 58.200 0.025 0.000 1.295 -2 S CB 0.270 63.480 63.200 0.018 0.000 1.156 -2 S HN 0.677 nan 8.310 nan 0.000 0.627 -1 N N 3.202 121.913 118.700 0.019 0.000 2.895 -1 N HA 0.481 5.221 4.740 -0.001 0.000 0.277 -1 N C -0.604 174.909 175.510 0.006 0.000 1.185 -1 N CA 0.141 53.197 53.050 0.012 0.000 1.106 -1 N CB 0.020 38.516 38.487 0.014 0.000 1.422 -1 N HN 0.397 nan 8.380 nan 0.000 0.521 0 A N 2.351 125.174 122.820 0.004 0.000 2.413 0 A HA 0.711 5.030 4.320 -0.001 0.000 0.307 0 A C -0.594 176.992 177.584 0.003 0.000 1.087 0 A CA -0.755 51.281 52.037 -0.001 0.000 0.750 0 A CB 1.238 20.235 19.000 -0.005 0.000 1.296 0 A HN 0.555 nan 8.150 nan 0.000 0.423 1 M N 1.015 120.615 119.600 -0.001 0.000 2.311 1 M HA 0.438 4.917 4.480 -0.001 0.000 0.325 1 M C -0.174 176.121 176.300 -0.007 0.000 1.061 1 M CA -0.346 54.958 55.300 0.006 0.000 0.957 1 M CB 1.572 34.173 32.600 0.002 0.000 1.646 1 M HN 0.699 nan 8.290 nan 0.000 0.434 2 R N 4.993 125.494 120.500 0.002 0.000 4.390 2 R HA 0.415 4.755 4.340 -0.001 0.000 0.229 2 R C -1.362 174.870 176.300 -0.113 0.000 1.674 2 R CA 0.066 56.100 56.100 -0.110 0.000 1.526 2 R CB -0.504 29.678 30.300 -0.197 0.000 1.418 2 R HN 0.566 nan 8.270 nan 0.000 0.790 3 L N 1.158 122.356 121.223 -0.042 0.000 2.386 3 L HA 0.519 4.858 4.340 -0.001 0.000 0.271 3 L C 0.074 176.958 176.870 0.023 0.000 0.993 3 L CA -1.286 53.558 54.840 0.006 0.000 0.819 3 L CB 1.817 43.886 42.059 0.017 0.000 1.294 3 L HN 0.137 nan 8.230 nan 0.000 0.414 4 R N 0.748 121.284 120.500 0.060 0.000 2.340 4 R HA 0.194 4.533 4.340 -0.001 0.000 0.300 4 R C -0.460 175.888 176.300 0.079 0.000 1.069 4 R CA -0.617 55.530 56.100 0.077 0.000 0.984 4 R CB 0.536 30.898 30.300 0.105 0.000 1.003 4 R HN 0.491 nan 8.270 nan 0.000 0.459 5 H N 1.591 120.663 119.070 0.003 0.000 2.722 5 H HA 0.164 4.720 4.556 -0.001 0.000 0.328 5 H C -0.715 174.618 175.328 0.007 0.000 1.067 5 H CA -0.357 55.693 56.048 0.004 0.000 1.447 5 H CB 0.627 30.386 29.762 -0.005 0.000 1.469 5 H HN 0.256 nan 8.280 nan 0.000 0.544 6 L N 5.104 126.023 121.223 -0.507 0.000 2.259 6 L HA 0.310 4.650 4.340 -0.001 0.000 0.288 6 L C -0.524 176.119 176.870 -0.378 0.000 1.051 6 L CA 0.160 54.820 54.840 -0.301 0.000 0.824 6 L CB 0.449 42.409 42.059 -0.165 0.000 1.206 6 L HN 0.625 nan 8.230 nan 0.000 0.429 7 S N 3.058 118.700 115.700 -0.097 0.000 2.580 7 S HA 0.177 4.647 4.470 -0.001 0.000 0.274 7 S C -0.290 174.317 174.600 0.012 0.000 1.329 7 S CA -0.355 57.867 58.200 0.038 0.000 1.036 7 S CB 0.495 63.765 63.200 0.116 0.000 0.919 7 S HN 0.748 nan 8.310 nan 0.000 0.515 8 D N 1.930 122.352 120.400 0.036 0.000 2.740 8 D HA -0.119 4.521 4.640 -0.001 0.000 0.231 8 D C -1.699 174.610 176.300 0.015 0.000 1.194 8 D CA 0.351 54.367 54.000 0.027 0.000 0.673 8 D CB -0.640 40.177 40.800 0.028 0.000 0.995 8 D HN 0.322 nan 8.370 nan 0.000 0.411 9 P HA -0.125 nan 4.420 nan 0.000 0.218 9 P C 0.670 177.988 177.300 0.030 0.000 1.149 9 P CA 1.001 64.103 63.100 0.004 0.000 0.817 9 P CB 0.384 32.075 31.700 -0.015 0.000 0.785 10 D N -0.809 119.613 120.400 0.036 0.000 2.328 10 D HA 0.032 4.672 4.640 -0.001 0.000 0.221 10 D C 0.396 176.716 176.300 0.034 0.000 1.072 10 D CA 0.444 54.477 54.000 0.055 0.000 0.850 10 D CB -0.006 40.830 40.800 0.060 0.000 0.922 10 D HN 0.077 nan 8.370 nan 0.000 0.516 11 S N 0.724 116.434 115.700 0.017 0.000 2.404 11 S HA 0.390 4.859 4.470 -0.001 0.000 0.309 11 S C -0.210 174.377 174.600 -0.022 0.000 1.076 11 S CA -0.514 57.684 58.200 -0.003 0.000 1.095 11 S CB -0.158 63.044 63.200 0.002 0.000 0.972 11 S HN 0.032 nan 8.310 nan 0.000 0.484 12 L N 8.014 129.202 121.223 -0.059 0.000 2.594 12 L HA 0.379 4.719 4.340 -0.001 0.000 0.245 12 L C -1.577 175.210 176.870 -0.137 0.000 1.460 12 L CA -1.095 53.690 54.840 -0.092 0.000 0.865 12 L CB 1.526 43.496 42.059 -0.148 0.000 1.131 12 L HN 0.455 nan 8.230 nan 0.000 0.506 13 P HA -0.089 nan 4.420 nan 0.000 0.223 13 P C 1.238 178.414 177.300 -0.206 0.000 1.151 13 P CA 0.752 63.767 63.100 -0.142 0.000 0.787 13 P CB 0.492 32.124 31.700 -0.114 0.000 0.788 14 A N -0.852 121.743 122.820 -0.376 0.000 2.208 14 A HA 0.097 4.417 4.320 -0.001 0.000 0.209 14 A C 1.020 178.413 177.584 -0.318 0.000 1.161 14 A CA 0.078 51.791 52.037 -0.541 0.000 0.782 14 A CB -0.813 17.475 19.000 -1.187 0.000 0.816 14 A HN 0.217 nan 8.150 nan 0.000 0.477 15 L N 0.307 121.448 121.223 -0.137 0.000 2.289 15 L HA 0.424 4.764 4.340 -0.001 0.000 0.285 15 L C -0.772 176.094 176.870 -0.006 0.000 1.049 15 L CA -0.503 54.366 54.840 0.049 0.000 0.804 15 L CB 1.230 43.280 42.059 -0.015 0.000 1.195 15 L HN 0.087 nan 8.230 nan 0.000 0.428 16 D N 3.831 124.279 120.400 0.080 0.000 2.411 16 D HA 0.126 4.766 4.640 -0.001 0.000 0.225 16 D C 0.674 177.023 176.300 0.083 0.000 1.156 16 D CA 0.011 54.072 54.000 0.102 0.000 0.874 16 D CB 0.876 41.827 40.800 0.251 0.000 1.034 16 D HN 0.549 nan 8.370 nan 0.000 0.502 17 K N 1.138 121.536 120.400 -0.004 0.000 2.360 17 K HA -0.058 4.262 4.320 -0.001 0.000 0.201 17 K C 1.681 178.293 176.600 0.020 0.000 1.046 17 K CA 0.524 56.820 56.287 0.015 0.000 0.945 17 K CB 0.250 32.757 32.500 0.012 0.000 0.750 17 K HN 0.237 nan 8.250 nan 0.000 0.464 18 S N 0.370 115.998 115.700 -0.120 0.000 2.423 18 S HA -0.055 4.415 4.470 -0.001 0.000 0.231 18 S C 1.152 175.499 174.600 -0.421 0.000 1.014 18 S CA 1.051 59.051 58.200 -0.334 0.000 0.965 18 S CB -0.069 62.778 63.200 -0.589 0.000 0.785 18 S HN 0.230 nan 8.310 nan 0.000 0.495 19 F N 0.873 120.869 119.950 0.077 0.000 2.720 19 F HA 0.480 5.007 4.527 -0.001 0.000 0.301 19 F C 1.068 176.941 175.800 0.121 0.000 1.103 19 F CA -0.746 57.302 58.000 0.080 0.000 1.291 19 F CB -0.265 38.771 39.000 0.060 0.000 1.086 19 F HN -0.010 nan 8.300 nan 0.000 0.592 20 A N 1.350 124.355 122.820 0.309 0.000 2.401 20 A HA 0.530 4.849 4.320 -0.001 0.000 0.259 20 A C -0.092 177.720 177.584 0.379 0.000 1.103 20 A CA -0.244 52.030 52.037 0.396 0.000 0.789 20 A CB -0.119 19.156 19.000 0.458 0.000 1.035 20 A HN 0.220 nan 8.150 nan 0.000 0.491 21 I N 2.017 122.783 120.570 0.327 0.000 2.315 21 I HA 0.134 4.304 4.170 -0.001 0.000 0.291 21 I C 1.269 177.555 176.117 0.281 0.000 1.006 21 I CA -0.006 61.416 61.300 0.203 0.000 1.265 21 I CB 1.535 39.573 38.000 0.064 0.000 1.387 21 I HN 1.018 nan 8.210 nan 0.000 0.475 22 E N 5.067 125.367 120.200 0.167 0.000 2.204 22 E HA -0.041 4.309 4.350 -0.001 0.000 0.194 22 E C 0.340 176.936 176.600 -0.007 0.000 0.989 22 E CA 0.849 57.212 56.400 -0.062 0.000 0.824 22 E CB 0.453 29.992 29.700 -0.269 0.000 0.756 22 E HN 0.369 nan 8.360 nan 0.000 0.477 23 R N 0.374 120.880 120.500 0.009 0.000 2.564 23 R HA 0.166 4.506 4.340 -0.001 0.000 0.282 23 R C -2.149 174.134 176.300 -0.027 0.000 1.573 23 R CA -1.684 54.413 56.100 -0.006 0.000 1.588 23 R CB 0.926 31.213 30.300 -0.022 0.000 1.154 23 R HN 0.162 nan 8.270 nan 0.000 0.606 24 P HA -0.109 nan 4.420 nan 0.000 0.221 24 P C 0.865 178.114 177.300 -0.085 0.000 1.145 24 P CA 0.940 63.960 63.100 -0.134 0.000 0.795 24 P CB 0.447 31.957 31.700 -0.316 0.000 0.775 25 A N -0.935 121.849 122.820 -0.060 0.000 2.238 25 A HA 0.114 4.434 4.320 -0.001 0.000 0.210 25 A C 0.980 178.543 177.584 -0.035 0.000 1.179 25 A CA -0.212 51.798 52.037 -0.046 0.000 0.827 25 A CB -0.869 18.106 19.000 -0.043 0.000 0.856 25 A HN 0.165 nan 8.150 nan 0.000 0.488 26 L N 0.751 121.956 121.223 -0.030 0.000 2.584 26 L HA 0.423 4.763 4.340 -0.001 0.000 0.272 26 L C 1.263 178.120 176.870 -0.021 0.000 1.195 26 L CA 1.556 56.381 54.840 -0.024 0.000 0.920 26 L CB -0.248 41.800 42.059 -0.019 0.000 1.173 26 L HN 0.750 nan 8.230 nan 0.000 0.489 27 G N 3.420 112.209 108.800 -0.019 0.000 2.176 27 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.253 27 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.253 27 G C 0.635 175.525 174.900 -0.017 0.000 0.979 27 G CA 0.606 45.697 45.100 -0.016 0.000 0.641 27 G HN 0.702 nan 8.290 nan 0.000 0.530 28 L N -0.489 120.720 121.223 -0.022 0.000 2.435 28 L HA 0.766 5.106 4.340 -0.001 0.000 0.195 28 L C 1.119 177.973 176.870 -0.026 0.000 1.072 28 L CA 1.378 56.204 54.840 -0.023 0.000 0.833 28 L CB 0.338 42.381 42.059 -0.027 0.000 1.081 28 L HN 0.830 nan 8.230 nan 0.000 0.485 29 A N -0.903 121.896 122.820 -0.034 0.000 2.612 29 A HA 0.636 4.956 4.320 -0.001 0.000 0.293 29 A C -2.726 174.830 177.584 -0.046 0.000 1.075 29 A CA -0.974 51.039 52.037 -0.040 0.000 0.680 29 A CB 0.497 19.462 19.000 -0.057 0.000 1.279 29 A HN -0.061 nan 8.150 nan 0.000 0.411 30 P HA 0.165 nan 4.420 nan 0.000 0.263 30 P C -0.545 176.722 177.300 -0.055 0.000 1.195 30 P CA 0.513 63.582 63.100 -0.052 0.000 0.762 30 P CB 0.459 32.122 31.700 -0.061 0.000 0.799 31 D N 1.545 121.919 120.400 -0.042 0.000 2.402 31 D HA 0.262 4.902 4.640 -0.001 0.000 0.216 31 D C -0.108 176.173 176.300 -0.033 0.000 1.128 31 D CA -0.373 53.604 54.000 -0.038 0.000 0.833 31 D CB 0.015 40.799 40.800 -0.027 0.000 0.971 31 D HN 0.223 nan 8.370 nan 0.000 0.503 32 A N 0.873 123.671 122.820 -0.037 0.000 2.371 32 A HA 0.672 4.992 4.320 -0.001 0.000 0.311 32 A C -2.549 175.010 177.584 -0.042 0.000 1.068 32 A CA -1.250 50.768 52.037 -0.031 0.000 0.744 32 A CB 0.897 19.883 19.000 -0.023 0.000 1.239 32 A HN -0.009 nan 8.150 nan 0.000 0.435 33 P HA 0.404 nan 4.420 nan 0.000 0.272 33 P C -2.630 174.650 177.300 -0.034 0.000 1.240 33 P CA -1.006 62.077 63.100 -0.028 0.000 0.791 33 P CB -0.402 31.281 31.700 -0.028 0.000 0.978 34 P HA -0.052 nan 4.420 nan 0.000 0.265 34 P C -0.383 176.889 177.300 -0.046 0.000 1.187 34 P CA -0.058 63.038 63.100 -0.008 0.000 0.766 34 P CB 0.060 31.779 31.700 0.033 0.000 0.820 35 V N 2.365 122.251 119.914 -0.045 0.000 2.673 35 V HA 0.167 4.286 4.120 -0.001 0.000 0.303 35 V C 0.169 176.195 176.094 -0.113 0.000 1.046 35 V CA -0.095 62.152 62.300 -0.088 0.000 1.126 35 V CB 0.053 31.841 31.823 -0.059 0.000 0.934 35 V HN 0.345 nan 8.190 nan 0.000 0.487 36 R N 5.812 126.146 120.500 -0.277 0.000 2.229 36 R HA 0.639 4.979 4.340 -0.001 0.000 0.332 36 R C -0.939 175.171 176.300 -0.317 0.000 0.989 36 R CA -0.629 55.147 56.100 -0.539 0.000 0.842 36 R CB 1.255 30.737 30.300 -1.364 0.000 1.119 36 R HN 0.666 nan 8.270 nan 0.000 0.456 37 I N 4.722 125.320 120.570 0.048 0.000 2.406 37 I HA 0.231 4.400 4.170 -0.001 0.000 0.290 37 I C -0.478 175.895 176.117 0.427 0.000 0.999 37 I CA -1.096 60.321 61.300 0.195 0.000 1.124 37 I CB 1.511 39.615 38.000 0.175 0.000 1.289 37 I HN 0.423 nan 8.210 nan 0.000 0.441 38 L N 7.984 129.446 121.223 0.398 0.000 2.275 38 L HA 0.562 4.901 4.340 -0.001 0.000 0.288 38 L C -1.096 175.970 176.870 0.327 0.000 1.046 38 L CA -0.084 54.998 54.840 0.403 0.000 0.805 38 L CB 1.042 43.332 42.059 0.386 0.000 1.193 38 L HN 0.372 nan 8.230 nan 0.000 0.426 39 L N 6.212 127.620 121.223 0.308 0.000 2.322 39 L HA 0.600 4.939 4.340 -0.001 0.000 0.281 39 L C -0.765 176.299 176.870 0.324 0.000 1.014 39 L CA -0.147 54.881 54.840 0.313 0.000 0.815 39 L CB 1.704 43.928 42.059 0.275 0.000 1.247 39 L HN 0.501 nan 8.230 nan 0.000 0.421 40 L N 3.487 124.912 121.223 0.337 0.000 2.365 40 L HA 0.610 4.950 4.340 -0.001 0.000 0.273 40 L C -0.873 176.129 176.870 0.221 0.000 1.000 40 L CA -0.907 54.054 54.840 0.202 0.000 0.819 40 L CB 1.538 43.653 42.059 0.094 0.000 1.284 40 L HN 0.530 nan 8.230 nan 0.000 0.418 41 Y N -0.469 119.912 120.300 0.135 0.000 2.621 41 Y HA 0.825 5.375 4.550 -0.001 0.000 0.334 41 Y C 0.648 176.587 175.900 0.065 0.000 1.074 41 Y CA -1.254 56.905 58.100 0.099 0.000 1.149 41 Y CB 1.559 40.061 38.460 0.070 0.000 1.302 41 Y HN 0.456 nan 8.280 nan 0.000 0.501 42 G N -0.007 108.937 108.800 0.240 0.000 3.993 42 G HA2 0.387 4.347 3.960 -0.001 0.000 0.294 42 G HA3 0.387 4.347 3.960 -0.001 0.000 0.294 42 G C -0.805 174.169 174.900 0.123 0.000 1.043 42 G CA 0.073 45.242 45.100 0.114 0.000 0.839 42 G HN 0.655 nan 8.290 nan 0.000 0.516 43 S N -0.535 115.291 115.700 0.209 0.000 2.533 43 S HA 0.443 4.913 4.470 -0.001 0.000 0.271 43 S C 0.200 174.903 174.600 0.172 0.000 1.143 43 S CA -0.637 57.640 58.200 0.129 0.000 0.891 43 S CB 1.119 64.360 63.200 0.069 0.000 1.105 43 S HN 0.042 nan 8.310 nan 0.000 0.468 44 L N 2.961 124.233 121.223 0.082 0.000 2.667 44 L HA 0.350 4.690 4.340 -0.001 0.000 0.232 44 L C 0.998 177.872 176.870 0.005 0.000 1.138 44 L CA -0.135 54.746 54.840 0.068 0.000 0.921 44 L CB -0.058 42.019 42.059 0.029 0.000 1.180 44 L HN 0.452 nan 8.230 nan 0.000 0.487 45 R N 0.159 120.643 120.500 -0.028 0.000 2.643 45 R HA 0.195 4.535 4.340 -0.001 0.000 0.270 45 R C 1.456 177.683 176.300 -0.123 0.000 1.061 45 R CA 0.334 56.389 56.100 -0.076 0.000 1.107 45 R CB 0.821 31.064 30.300 -0.096 0.000 0.999 45 R HN 0.077 nan 8.270 nan 0.000 0.460 46 A N 3.111 125.859 122.820 -0.120 0.000 1.873 46 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 46 A C 1.462 178.922 177.584 -0.206 0.000 1.193 46 A CA 1.451 53.408 52.037 -0.133 0.000 0.629 46 A CB -0.208 18.731 19.000 -0.101 0.000 0.826 46 A HN 0.668 nan 8.150 nan 0.000 0.447 47 R N 0.516 120.847 120.500 -0.282 0.000 3.752 47 R HA 0.273 4.612 4.340 -0.001 0.000 0.291 47 R C -0.449 175.401 176.300 -0.750 0.000 1.433 47 R CA 0.134 55.959 56.100 -0.458 0.000 1.518 47 R CB -0.120 29.935 30.300 -0.409 0.000 1.413 47 R HN 0.355 nan 8.270 nan 0.000 0.676 48 S N 1.483 116.861 115.700 -0.537 0.000 2.430 48 S HA 0.058 4.528 4.470 -0.001 0.000 0.282 48 S C 0.961 175.216 174.600 -0.574 0.000 1.186 48 S CA -0.471 57.443 58.200 -0.477 0.000 1.060 48 S CB 0.151 63.197 63.200 -0.256 0.000 0.966 48 S HN 0.495 nan 8.310 nan 0.000 0.501 49 F N 3.287 123.075 119.950 -0.269 0.000 2.293 49 F HA -0.025 4.502 4.527 -0.001 0.000 0.300 49 F C 2.803 178.431 175.800 -0.286 0.000 1.086 49 F CA 0.875 58.587 58.000 -0.480 0.000 1.375 49 F CB -0.487 38.313 39.000 -0.334 0.000 1.045 49 F HN 0.645 nan 8.300 nan 0.000 0.516 50 S N 0.605 116.316 115.700 0.018 0.000 2.353 50 S HA -0.251 4.219 4.470 -0.001 0.000 0.222 50 S C 2.355 176.963 174.600 0.013 0.000 1.035 50 S CA 1.523 59.772 58.200 0.083 0.000 1.025 50 S CB -0.307 62.977 63.200 0.139 0.000 0.902 50 S HN 0.353 nan 8.310 nan 0.000 0.440 51 R N 0.190 120.578 120.500 -0.185 0.000 2.081 51 R HA -0.021 4.318 4.340 -0.001 0.000 0.235 51 R C 2.417 178.547 176.300 -0.283 0.000 1.131 51 R CA 1.676 57.469 56.100 -0.510 0.000 0.960 51 R CB -0.475 29.252 30.300 -0.956 0.000 0.856 51 R HN 0.477 nan 8.270 nan 0.000 0.436 52 L N 0.092 121.149 121.223 -0.277 0.000 2.083 52 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 52 L C 2.704 179.627 176.870 0.089 0.000 1.083 52 L CA 1.297 56.025 54.840 -0.188 0.000 0.752 52 L CB -0.523 41.238 42.059 -0.497 0.000 0.899 52 L HN 0.306 nan 8.230 nan 0.000 0.433 53 A N -0.478 122.427 122.820 0.142 0.000 1.898 53 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 53 A C 2.360 180.067 177.584 0.204 0.000 1.181 53 A CA 1.514 53.746 52.037 0.326 0.000 0.620 53 A CB -0.765 18.429 19.000 0.322 0.000 0.819 53 A HN 0.169 nan 8.150 nan 0.000 0.442 54 V N 0.158 120.160 119.914 0.147 0.000 2.407 54 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 54 V C 2.417 178.585 176.094 0.123 0.000 1.055 54 V CA 2.341 64.733 62.300 0.154 0.000 1.049 54 V CB -0.715 31.229 31.823 0.202 0.000 0.662 54 V HN 0.651 nan 8.190 nan 0.000 0.455 55 E N -0.575 119.672 120.200 0.077 0.000 2.072 55 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 55 E C 2.305 178.970 176.600 0.108 0.000 0.985 55 E CA 1.129 57.571 56.400 0.069 0.000 0.801 55 E CB -0.086 29.628 29.700 0.023 0.000 0.750 55 E HN 0.571 nan 8.360 nan 0.000 0.452 56 E N 0.495 120.793 120.200 0.163 0.000 2.110 56 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 56 E C 2.073 178.737 176.600 0.107 0.000 0.988 56 E CA 0.942 57.455 56.400 0.188 0.000 0.804 56 E CB -0.202 29.677 29.700 0.299 0.000 0.745 56 E HN 0.231 nan 8.360 nan 0.000 0.458 57 A N 1.701 124.582 122.820 0.102 0.000 1.902 57 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 57 A C 2.459 180.099 177.584 0.093 0.000 1.181 57 A CA 2.079 54.167 52.037 0.085 0.000 0.623 57 A CB -0.601 18.469 19.000 0.118 0.000 0.818 57 A HN 0.273 nan 8.150 nan 0.000 0.443 58 A N -0.089 122.794 122.820 0.105 0.000 1.883 58 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 58 A C 2.249 179.876 177.584 0.073 0.000 1.186 58 A CA 1.596 53.694 52.037 0.102 0.000 0.624 58 A CB -0.513 18.546 19.000 0.098 0.000 0.822 58 A HN 0.566 nan 8.150 nan 0.000 0.444 59 R N -0.676 119.859 120.500 0.058 0.000 2.083 59 R HA -0.090 4.249 4.340 -0.001 0.000 0.237 59 R C 2.106 178.406 176.300 0.000 0.000 1.137 59 R CA 1.546 57.670 56.100 0.041 0.000 0.951 59 R CB -0.615 29.716 30.300 0.052 0.000 0.851 59 R HN 0.504 nan 8.270 nan 0.000 0.434 60 L N 0.654 121.848 121.223 -0.048 0.000 2.046 60 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 60 L C 2.442 179.155 176.870 -0.262 0.000 1.077 60 L CA 1.203 55.899 54.840 -0.240 0.000 0.747 60 L CB -0.402 41.541 42.059 -0.195 0.000 0.896 60 L HN 0.185 nan 8.230 nan 0.000 0.432 61 L N -0.891 120.342 121.223 0.018 0.000 2.042 61 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 61 L C 2.715 179.654 176.870 0.115 0.000 1.076 61 L CA 1.417 56.346 54.840 0.149 0.000 0.749 61 L CB -0.496 41.663 42.059 0.168 0.000 0.893 61 L HN 0.346 nan 8.230 nan 0.000 0.432 62 Q N -1.003 118.843 119.800 0.077 0.000 2.124 62 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 62 Q C 2.147 178.179 176.000 0.053 0.000 0.977 62 Q CA 1.698 57.545 55.803 0.074 0.000 0.850 62 Q CB -0.215 28.565 28.738 0.070 0.000 0.901 62 Q HN 0.428 nan 8.270 nan 0.000 0.429 63 F N 0.206 120.070 119.950 -0.143 0.000 2.171 63 F HA -0.172 4.355 4.527 -0.001 0.000 0.300 63 F C 1.279 177.027 175.800 -0.087 0.000 1.090 63 F CA 1.302 59.191 58.000 -0.184 0.000 1.293 63 F CB -0.032 38.762 39.000 -0.343 0.000 1.013 63 F HN -0.026 nan 8.300 nan 0.000 0.486 64 F N 0.208 120.214 119.950 0.092 0.000 2.816 64 F HA 0.195 4.721 4.527 -0.001 0.000 0.302 64 F C 1.826 177.597 175.800 -0.047 0.000 1.178 64 F CA 0.291 58.291 58.000 0.001 0.000 1.421 64 F CB -0.328 38.728 39.000 0.094 0.000 1.114 64 F HN 0.194 nan 8.300 nan 0.000 0.573 65 G N 0.549 109.398 108.800 0.082 0.000 2.157 65 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.239 65 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.239 65 G C 0.220 175.161 174.900 0.068 0.000 0.982 65 G CA -0.182 44.943 45.100 0.042 0.000 0.650 65 G HN 0.590 nan 8.290 nan 0.000 0.527 66 A N -0.289 122.595 122.820 0.107 0.000 2.304 66 A HA 0.713 5.033 4.320 -0.001 0.000 0.271 66 A C 0.311 177.968 177.584 0.122 0.000 1.091 66 A CA -0.031 52.069 52.037 0.105 0.000 0.812 66 A CB 0.529 19.608 19.000 0.131 0.000 1.056 66 A HN 0.432 nan 8.150 nan 0.000 0.489 67 E N 0.124 120.415 120.200 0.152 0.000 2.216 67 E HA 0.486 4.836 4.350 -0.001 0.000 0.279 67 E C -0.295 176.514 176.600 0.349 0.000 0.997 67 E CA -0.331 56.214 56.400 0.242 0.000 0.817 67 E CB 1.540 31.434 29.700 0.324 0.000 1.096 67 E HN 0.755 nan 8.360 nan 0.000 0.393 68 T N 0.737 115.474 114.554 0.304 0.000 2.907 68 T HA 0.645 4.995 4.350 -0.001 0.000 0.292 68 T C -0.284 174.533 174.700 0.194 0.000 1.043 68 T CA -1.088 61.193 62.100 0.301 0.000 1.003 68 T CB 1.505 70.489 68.868 0.194 0.000 1.084 68 T HN 0.333 nan 8.240 nan 0.000 0.483 69 R N 1.532 122.138 120.500 0.178 0.000 2.515 69 R HA 0.491 4.830 4.340 -0.001 0.000 0.291 69 R C -1.095 175.295 176.300 0.149 0.000 1.046 69 R CA -0.673 55.447 56.100 0.033 0.000 0.914 69 R CB 2.045 32.191 30.300 -0.256 0.000 1.191 69 R HN 0.660 nan 8.270 nan 0.000 0.435 70 I N 3.725 124.384 120.570 0.148 0.000 2.330 70 I HA 0.226 4.396 4.170 -0.001 0.000 0.289 70 I C -0.206 176.053 176.117 0.237 0.000 1.001 70 I CA -0.717 60.719 61.300 0.226 0.000 1.193 70 I CB 0.785 38.919 38.000 0.224 0.000 1.345 70 I HN 0.408 nan 8.210 nan 0.000 0.461 71 F N 6.385 126.384 119.950 0.083 0.000 2.443 71 F HA 0.173 4.699 4.527 -0.001 0.000 0.353 71 F C 0.460 176.250 175.800 -0.016 0.000 1.101 71 F CA -0.189 57.819 58.000 0.012 0.000 1.226 71 F CB 0.556 39.540 39.000 -0.026 0.000 1.140 71 F HN 0.395 nan 8.300 nan 0.000 0.557 72 D N 7.907 127.868 120.400 -0.732 0.000 2.412 72 D HA 0.267 4.906 4.640 -0.001 0.000 0.224 72 D C -2.170 173.522 176.300 -1.012 0.000 1.093 72 D CA -2.262 51.396 54.000 -0.570 0.000 0.850 72 D CB 1.487 42.118 40.800 -0.282 0.000 1.046 72 D HN 0.274 nan 8.370 nan 0.000 0.507 73 P HA 0.029 nan 4.420 nan 0.000 0.256 73 P C 1.030 178.214 177.300 -0.193 0.000 1.384 73 P CA 0.032 62.907 63.100 -0.374 0.000 0.879 73 P CB -0.020 31.584 31.700 -0.159 0.000 1.403 74 S N 0.723 116.310 115.700 -0.189 0.000 2.419 74 S HA -0.175 4.294 4.470 -0.001 0.000 0.235 74 S C 1.267 175.836 174.600 -0.052 0.000 1.019 74 S CA 1.593 59.741 58.200 -0.086 0.000 0.982 74 S CB -1.031 62.132 63.200 -0.063 0.000 0.789 74 S HN 0.246 nan 8.310 nan 0.000 0.490 75 D N -0.108 120.265 120.400 -0.045 0.000 2.501 75 D HA 0.237 4.876 4.640 -0.001 0.000 0.224 75 D C 0.050 176.376 176.300 0.042 0.000 1.202 75 D CA -0.661 53.354 54.000 0.025 0.000 0.829 75 D CB -0.485 40.352 40.800 0.063 0.000 1.023 75 D HN 0.400 nan 8.370 nan 0.000 0.499 76 L N 1.780 122.995 121.223 -0.012 0.000 2.360 76 L HA 0.394 4.733 4.340 -0.001 0.000 0.276 76 L C -2.461 174.315 176.870 -0.157 0.000 1.121 76 L CA -1.598 53.190 54.840 -0.088 0.000 0.845 76 L CB 0.477 42.558 42.059 0.036 0.000 1.143 76 L HN -0.227 nan 8.230 nan 0.000 0.452 77 P HA 0.141 nan 4.420 nan 0.000 0.268 77 P C -0.679 176.572 177.300 -0.081 0.000 1.205 77 P CA -0.063 62.923 63.100 -0.190 0.000 0.771 77 P CB 0.472 32.018 31.700 -0.257 0.000 0.858 78 L N 5.313 126.511 121.223 -0.042 0.000 2.439 78 L HA 0.235 4.575 4.340 -0.001 0.000 0.259 78 L C -1.131 175.734 176.870 -0.007 0.000 1.129 78 L CA -1.934 52.895 54.840 -0.018 0.000 0.803 78 L CB 0.398 42.446 42.059 -0.018 0.000 1.161 78 L HN 0.271 nan 8.230 nan 0.000 0.462 79 P HA -0.166 nan 4.420 nan 0.000 0.217 79 P C 0.364 177.654 177.300 -0.017 0.000 1.148 79 P CA 1.250 64.340 63.100 -0.017 0.000 0.828 79 P CB 0.154 31.833 31.700 -0.034 0.000 0.783 80 D N -1.868 118.523 120.400 -0.016 0.000 2.349 80 D HA 0.012 4.652 4.640 -0.001 0.000 0.215 80 D C 0.889 177.182 176.300 -0.010 0.000 1.016 80 D CA 0.487 54.478 54.000 -0.015 0.000 0.870 80 D CB -0.083 40.707 40.800 -0.016 0.000 0.917 80 D HN 0.358 nan 8.370 nan 0.000 0.524 81 Q N 0.193 119.987 119.800 -0.009 0.000 2.249 81 Q HA 0.326 4.665 4.340 -0.001 0.000 0.226 81 Q C -0.078 175.921 176.000 -0.002 0.000 0.983 81 Q CA -0.713 55.086 55.803 -0.008 0.000 0.930 81 Q CB 1.868 30.598 28.738 -0.015 0.000 1.193 81 Q HN -0.132 nan 8.270 nan 0.000 0.508 82 V N 2.675 122.591 119.914 0.002 0.000 2.557 82 V HA -0.089 4.031 4.120 -0.001 0.000 0.301 82 V C 0.111 176.212 176.094 0.012 0.000 1.026 82 V CA 0.446 62.752 62.300 0.010 0.000 1.137 82 V CB 0.358 32.192 31.823 0.018 0.000 0.917 82 V HN 0.581 nan 8.190 nan 0.000 0.484 83 Q N 3.042 122.857 119.800 0.024 0.000 2.245 83 Q HA 0.651 4.990 4.340 -0.001 0.000 0.256 83 Q C -0.324 175.706 176.000 0.049 0.000 0.942 83 Q CA -0.191 55.638 55.803 0.043 0.000 0.896 83 Q CB 1.980 30.762 28.738 0.072 0.000 1.272 83 Q HN 0.750 nan 8.270 nan 0.000 0.442 84 S N 1.018 116.749 115.700 0.052 0.000 2.566 84 S HA 0.221 4.691 4.470 -0.001 0.000 0.273 84 S C -0.458 174.179 174.600 0.061 0.000 1.157 84 S CA -0.547 57.691 58.200 0.064 0.000 0.938 84 S CB 0.850 64.099 63.200 0.081 0.000 1.087 84 S HN 0.434 nan 8.310 nan 0.000 0.474 85 D N 2.206 122.644 120.400 0.064 0.000 2.347 85 D HA 0.017 4.657 4.640 -0.001 0.000 0.215 85 D C 0.281 176.609 176.300 0.047 0.000 0.976 85 D CA 0.700 54.734 54.000 0.058 0.000 0.884 85 D CB 0.182 41.018 40.800 0.061 0.000 0.915 85 D HN 0.572 nan 8.370 nan 0.000 0.526 86 D N -0.447 119.983 120.400 0.051 0.000 2.340 86 D HA -0.063 4.576 4.640 -0.001 0.000 0.220 86 D C 0.830 177.154 176.300 0.039 0.000 1.039 86 D CA 0.126 54.147 54.000 0.035 0.000 0.866 86 D CB -0.167 40.646 40.800 0.021 0.000 0.913 86 D HN 0.278 nan 8.370 nan 0.000 0.523 87 H N 2.231 121.280 119.070 -0.035 0.000 2.929 87 H HA 0.009 4.565 4.556 -0.001 0.000 0.317 87 H C -1.396 173.911 175.328 -0.034 0.000 1.031 87 H CA -1.148 54.875 56.048 -0.042 0.000 1.466 87 H CB 1.621 31.339 29.762 -0.072 0.000 1.482 87 H HN -0.124 nan 8.280 nan 0.000 0.561 88 P HA -0.184 nan 4.420 nan 0.000 0.217 88 P C 1.059 178.426 177.300 0.113 0.000 1.148 88 P CA 1.830 64.903 63.100 -0.045 0.000 0.828 88 P CB 0.070 31.694 31.700 -0.128 0.000 0.783 89 A N -0.491 122.525 122.820 0.325 0.000 1.929 89 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 89 A C 2.426 180.120 177.584 0.182 0.000 1.176 89 A CA 1.418 53.659 52.037 0.340 0.000 0.628 89 A CB -1.444 17.772 19.000 0.360 0.000 0.816 89 A HN 0.064 nan 8.150 nan 0.000 0.444 90 V N 0.302 120.263 119.914 0.077 0.000 2.307 90 V HA -0.261 3.859 4.120 -0.001 0.000 0.245 90 V C 2.405 178.473 176.094 -0.045 0.000 1.045 90 V CA 2.281 64.516 62.300 -0.108 0.000 1.024 90 V CB -0.725 30.975 31.823 -0.206 0.000 0.651 90 V HN 0.527 nan 8.190 nan 0.000 0.449 91 K N -0.047 120.360 120.400 0.011 0.000 2.063 91 K HA -0.272 4.048 4.320 -0.001 0.000 0.208 91 K C 2.242 178.844 176.600 0.004 0.000 1.048 91 K CA 2.049 58.343 56.287 0.012 0.000 0.928 91 K CB -0.196 32.317 32.500 0.022 0.000 0.713 91 K HN 0.552 nan 8.250 nan 0.000 0.442 92 E N 0.837 121.054 120.200 0.029 0.000 2.047 92 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 92 E C 2.029 178.578 176.600 -0.085 0.000 0.987 92 E CA 0.672 57.098 56.400 0.043 0.000 0.799 92 E CB 0.021 29.822 29.700 0.169 0.000 0.752 92 E HN 0.106 nan 8.360 nan 0.000 0.449 93 L N 1.456 122.497 121.223 -0.304 0.000 2.042 93 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 93 L C 2.164 178.866 176.870 -0.280 0.000 1.076 93 L CA 1.777 56.205 54.840 -0.686 0.000 0.749 93 L CB -0.333 41.162 42.059 -0.939 0.000 0.893 93 L HN 0.029 nan 8.230 nan 0.000 0.432 94 R N -0.539 119.878 120.500 -0.139 0.000 2.092 94 R HA -0.065 4.275 4.340 -0.001 0.000 0.231 94 R C 2.218 178.521 176.300 0.006 0.000 1.119 94 R CA 1.130 57.207 56.100 -0.038 0.000 0.970 94 R CB -0.629 29.669 30.300 -0.004 0.000 0.864 94 R HN 0.543 nan 8.270 nan 0.000 0.440 95 A N 1.444 124.266 122.820 0.003 0.000 1.902 95 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 95 A C 2.203 179.839 177.584 0.087 0.000 1.181 95 A CA 1.092 53.156 52.037 0.045 0.000 0.623 95 A CB -0.498 18.519 19.000 0.029 0.000 0.818 95 A HN 0.159 nan 8.150 nan 0.000 0.443 96 L N -0.844 120.403 121.223 0.040 0.000 2.046 96 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 96 L C 2.923 179.933 176.870 0.233 0.000 1.077 96 L CA 1.488 56.390 54.840 0.103 0.000 0.747 96 L CB -0.461 41.602 42.059 0.007 0.000 0.896 96 L HN 0.488 nan 8.230 nan 0.000 0.432 97 S N -0.556 115.219 115.700 0.125 0.000 2.356 97 S HA -0.192 4.278 4.470 -0.001 0.000 0.223 97 S C 1.966 176.666 174.600 0.167 0.000 1.032 97 S CA 1.256 59.546 58.200 0.151 0.000 1.005 97 S CB -0.107 63.149 63.200 0.094 0.000 0.867 97 S HN 0.349 nan 8.310 nan 0.000 0.449 98 E N 0.059 120.348 120.200 0.148 0.000 2.085 98 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 98 E C 1.584 178.287 176.600 0.171 0.000 0.994 98 E CA 1.181 57.662 56.400 0.134 0.000 0.801 98 E CB -0.597 29.170 29.700 0.111 0.000 0.743 98 E HN 0.851 nan 8.360 nan 0.000 0.453 99 W N 2.720 124.039 121.300 0.031 0.000 2.363 99 W HA -0.152 4.508 4.660 -0.001 0.000 0.296 99 W C 1.063 177.605 176.519 0.039 0.000 1.212 99 W CA 1.673 59.038 57.345 0.034 0.000 1.260 99 W CB -0.084 29.399 29.460 0.038 0.000 1.131 99 W HN -0.080 nan 8.180 nan 0.000 0.530 100 S N 0.785 116.577 115.700 0.154 0.000 2.568 100 S HA 0.010 4.479 4.470 -0.001 0.000 0.282 100 S C 0.587 175.078 174.600 -0.182 0.000 1.338 100 S CA 0.279 58.414 58.200 -0.108 0.000 1.045 100 S CB 1.401 64.714 63.200 0.188 0.000 0.873 100 S HN 0.481 nan 8.310 nan 0.000 0.516 101 E N 1.465 121.521 120.200 -0.240 0.000 2.372 101 E HA 0.283 4.633 4.350 -0.001 0.000 0.201 101 E C 0.811 177.367 176.600 -0.073 0.000 0.938 101 E CA 0.240 56.544 56.400 -0.160 0.000 0.944 101 E CB 0.625 30.200 29.700 -0.208 0.000 0.937 101 E HN 0.844 nan 8.360 nan 0.000 0.495 102 G N 0.142 108.917 108.800 -0.042 0.000 2.690 102 G HA2 0.538 4.498 3.960 -0.001 0.000 0.291 102 G HA3 0.538 4.498 3.960 -0.001 0.000 0.291 102 G C -1.475 173.460 174.900 0.058 0.000 1.403 102 G CA -0.569 44.537 45.100 0.010 0.000 0.864 102 G HN -0.097 nan 8.290 nan 0.000 0.480 103 Q N -1.006 118.816 119.800 0.037 0.000 2.456 103 Q HA 0.649 4.989 4.340 -0.001 0.000 0.284 103 Q C -1.497 174.503 176.000 -0.000 0.000 1.061 103 Q CA -0.990 54.864 55.803 0.084 0.000 0.799 103 Q CB 3.351 32.178 28.738 0.150 0.000 1.445 103 Q HN 0.359 nan 8.270 nan 0.000 0.411 104 V N 1.174 121.171 119.914 0.139 0.000 2.531 104 V HA 0.471 4.590 4.120 -0.001 0.000 0.301 104 V C -1.406 174.909 176.094 0.370 0.000 1.034 104 V CA -0.696 61.692 62.300 0.145 0.000 0.865 104 V CB 1.280 33.216 31.823 0.188 0.000 0.995 104 V HN 0.623 nan 8.190 nan 0.000 0.424 105 W N 3.537 124.913 121.300 0.127 0.000 2.471 105 W HA 0.613 5.272 4.660 -0.000 0.000 0.318 105 W C -0.242 176.354 176.519 0.128 0.000 1.034 105 W CA -1.414 56.004 57.345 0.121 0.000 1.224 105 W CB 1.524 31.045 29.460 0.102 0.000 1.335 105 W HN 0.592 nan 8.180 nan 0.000 0.452 106 C N 3.707 123.218 119.300 0.351 0.000 2.340 106 C HA 0.777 5.237 4.460 -0.001 0.000 0.323 106 C C -0.129 174.995 174.990 0.224 0.000 1.260 106 C CA -0.069 59.108 59.018 0.266 0.000 1.464 106 C CB 0.339 28.227 27.740 0.248 0.000 2.156 106 C HN 0.577 nan 8.230 nan 0.000 0.476 107 S N 6.366 122.179 115.700 0.188 0.000 2.526 107 S HA 0.795 5.265 4.470 -0.001 0.000 0.293 107 S C -2.884 171.791 174.600 0.125 0.000 1.092 107 S CA -0.953 57.334 58.200 0.146 0.000 0.980 107 S CB 1.898 65.172 63.200 0.124 0.000 1.048 107 S HN 0.686 nan 8.310 nan 0.000 0.483 108 P HA 0.213 nan 4.420 nan 0.000 0.272 108 P C -1.105 176.242 177.300 0.078 0.000 1.223 108 P CA -0.174 62.983 63.100 0.096 0.000 0.784 108 P CB 0.327 32.083 31.700 0.094 0.000 0.923 109 E N 2.264 122.500 120.200 0.060 0.000 2.113 109 E HA 0.287 4.636 4.350 -0.001 0.000 0.273 109 E C -0.749 175.874 176.600 0.038 0.000 0.924 109 E CA -0.638 55.792 56.400 0.050 0.000 0.764 109 E CB 0.466 30.184 29.700 0.030 0.000 1.104 109 E HN 0.267 nan 8.360 nan 0.000 0.406 110 R N 3.030 123.563 120.500 0.056 0.000 2.451 110 R HA 0.278 4.617 4.340 -0.001 0.000 0.307 110 R C -0.721 175.654 176.300 0.125 0.000 0.965 110 R CA -0.731 55.400 56.100 0.051 0.000 0.865 110 R CB 0.856 31.210 30.300 0.090 0.000 1.174 110 R HN 0.786 nan 8.270 nan 0.000 0.455 111 H N 1.309 120.390 119.070 0.019 0.000 2.992 111 H HA -0.197 4.359 4.556 -0.000 0.000 0.266 111 H C 1.092 176.433 175.328 0.022 0.000 1.200 111 H CA 1.355 57.414 56.048 0.018 0.000 1.135 111 H CB -0.901 28.869 29.762 0.014 0.000 1.282 111 H HN 1.161 nan 8.280 nan 0.000 0.351 112 G N -1.257 107.599 108.800 0.094 0.000 2.176 112 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.253 112 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.253 112 G C 0.041 174.990 174.900 0.082 0.000 0.979 112 G CA 0.506 45.653 45.100 0.078 0.000 0.641 112 G HN 0.477 nan 8.290 nan 0.000 0.530 113 Q N -0.110 119.745 119.800 0.092 0.000 2.416 113 Q HA 0.692 5.031 4.340 -0.001 0.000 0.279 113 Q C 1.007 177.052 176.000 0.075 0.000 1.101 113 Q CA -0.722 55.128 55.803 0.078 0.000 0.830 113 Q CB 1.915 30.695 28.738 0.070 0.000 1.402 113 Q HN 0.798 nan 8.270 nan 0.000 0.445 114 I N -1.654 118.955 120.570 0.066 0.000 3.211 114 I HA 0.427 4.597 4.170 -0.001 0.000 0.297 114 I C 0.610 176.754 176.117 0.046 0.000 1.095 114 I CA -0.644 60.694 61.300 0.062 0.000 1.239 114 I CB 0.625 38.661 38.000 0.060 0.000 1.455 114 I HN 0.575 nan 8.210 nan 0.000 0.630 115 T N 0.359 114.937 114.554 0.040 0.000 2.874 115 T HA 0.254 4.603 4.350 -0.001 0.000 0.281 115 T C 0.949 175.652 174.700 0.005 0.000 0.994 115 T CA -0.356 61.762 62.100 0.030 0.000 1.015 115 T CB 1.424 70.314 68.868 0.037 0.000 1.028 115 T HN 0.675 nan 8.240 nan 0.000 0.523 116 S N 0.266 115.967 115.700 0.001 0.000 2.356 116 S HA -0.124 4.345 4.470 -0.001 0.000 0.223 116 S C 2.154 176.740 174.600 -0.023 0.000 1.032 116 S CA 1.083 59.275 58.200 -0.014 0.000 1.005 116 S CB -0.667 62.526 63.200 -0.011 0.000 0.867 116 S HN 0.633 nan 8.310 nan 0.000 0.449 117 V N 1.517 121.421 119.914 -0.018 0.000 2.407 117 V HA -0.189 3.931 4.120 -0.001 0.000 0.248 117 V C 2.136 178.198 176.094 -0.054 0.000 1.055 117 V CA 2.171 64.453 62.300 -0.030 0.000 1.049 117 V CB -0.423 31.384 31.823 -0.028 0.000 0.662 117 V HN 0.484 nan 8.190 nan 0.000 0.455 118 M N 0.568 120.137 119.600 -0.051 0.000 2.067 118 M HA -0.127 4.352 4.480 -0.001 0.000 0.260 118 M C 2.093 178.311 176.300 -0.137 0.000 1.069 118 M CA 2.631 57.877 55.300 -0.090 0.000 1.117 118 M CB -0.704 31.873 32.600 -0.038 0.000 1.334 118 M HN 0.302 nan 8.290 nan 0.000 0.407 119 K N 0.075 120.418 120.400 -0.095 0.000 2.063 119 K HA -0.056 4.264 4.320 -0.001 0.000 0.208 119 K C 1.790 178.321 176.600 -0.116 0.000 1.048 119 K CA 1.867 58.089 56.287 -0.108 0.000 0.928 119 K CB -0.671 31.787 32.500 -0.070 0.000 0.713 119 K HN 0.428 nan 8.250 nan 0.000 0.442 120 A N 0.441 123.220 122.820 -0.068 0.000 1.933 120 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 120 A C 2.090 179.691 177.584 0.028 0.000 1.175 120 A CA 1.806 53.840 52.037 -0.005 0.000 0.628 120 A CB -0.546 18.469 19.000 0.025 0.000 0.814 120 A HN 0.526 nan 8.150 nan 0.000 0.444 121 Q N -0.621 119.144 119.800 -0.059 0.000 2.046 121 Q HA -0.060 4.279 4.340 -0.001 0.000 0.200 121 Q C 2.046 177.923 176.000 -0.204 0.000 0.975 121 Q CA 1.527 57.267 55.803 -0.106 0.000 0.836 121 Q CB -0.298 28.350 28.738 -0.151 0.000 0.896 121 Q HN 0.729 nan 8.270 nan 0.000 0.428 122 I N 1.202 121.572 120.570 -0.335 0.000 2.286 122 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 122 I C 1.460 177.435 176.117 -0.236 0.000 1.115 122 I CA 0.942 61.990 61.300 -0.419 0.000 1.392 122 I CB -0.246 37.426 38.000 -0.546 0.000 1.065 122 I HN 0.147 nan 8.210 nan 0.000 0.418 123 D N -0.151 120.110 120.400 -0.232 0.000 2.218 123 D HA -0.170 4.469 4.640 -0.001 0.000 0.204 123 D C 1.772 177.839 176.300 -0.389 0.000 0.976 123 D CA 1.297 55.113 54.000 -0.307 0.000 0.853 123 D CB -0.225 40.332 40.800 -0.405 0.000 0.939 123 D HN 0.437 nan 8.370 nan 0.000 0.481 124 H N -0.569 118.438 119.070 -0.105 0.000 2.549 124 H HA 0.225 4.780 4.556 -0.001 0.000 0.279 124 H C 1.859 177.138 175.328 -0.082 0.000 1.018 124 H CA -0.027 55.968 56.048 -0.089 0.000 1.175 124 H CB 0.642 30.342 29.762 -0.102 0.000 1.485 124 H HN 0.165 nan 8.280 nan 0.000 0.543 125 L N 0.904 122.124 121.223 -0.005 0.000 2.102 125 L HA 0.002 4.342 4.340 -0.001 0.000 0.202 125 L C -0.233 176.665 176.870 0.047 0.000 1.076 125 L CA 0.510 55.363 54.840 0.021 0.000 0.761 125 L CB -1.268 40.819 42.059 0.046 0.000 0.921 125 L HN 0.204 nan 8.230 nan 0.000 0.444 126 P HA 0.015 nan 4.420 nan 0.000 0.200 126 P C 0.319 177.647 177.300 0.045 0.000 1.186 126 P CA 0.549 63.681 63.100 0.054 0.000 0.896 126 P CB 0.416 32.147 31.700 0.051 0.000 0.729 133 R N 6.319 126.853 120.500 0.057 0.000 2.310 133 R HA 0.376 4.715 4.340 -0.001 0.000 0.324 133 R C -2.313 174.024 176.300 0.061 0.000 0.955 133 R CA -1.766 54.375 56.100 0.068 0.000 0.830 133 R CB 1.527 31.876 30.300 0.083 0.000 1.154 133 R HN 0.323 nan 8.270 nan 0.000 0.458 134 P HA -0.089 nan 4.420 nan 0.000 0.223 134 P C 1.161 178.500 177.300 0.065 0.000 1.151 134 P CA 1.104 64.238 63.100 0.056 0.000 0.787 134 P CB 0.283 32.016 31.700 0.054 0.000 0.788 135 T N -3.506 111.097 114.554 0.082 0.000 3.055 135 T HA -0.083 4.266 4.350 -0.001 0.000 0.265 135 T C 0.963 175.715 174.700 0.087 0.000 1.111 135 T CA -0.196 61.964 62.100 0.099 0.000 1.118 135 T CB -1.083 67.868 68.868 0.139 0.000 0.909 135 T HN 0.309 nan 8.240 nan 0.000 0.501 136 Q N 1.418 121.262 119.800 0.073 0.000 2.310 136 Q HA 0.316 4.656 4.340 -0.001 0.000 0.315 136 Q C 1.297 177.334 176.000 0.062 0.000 1.081 136 Q CA 0.519 56.360 55.803 0.063 0.000 0.981 136 Q CB -0.182 28.585 28.738 0.049 0.000 1.184 136 Q HN 0.457 nan 8.270 nan 0.000 0.389 137 G N 2.439 111.286 108.800 0.078 0.000 2.258 137 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.233 137 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.233 137 G C 0.111 175.053 174.900 0.069 0.000 1.006 137 G CA 0.087 45.235 45.100 0.079 0.000 0.620 137 G HN 0.647 nan 8.290 nan 0.000 0.511 138 R N 1.788 122.327 120.500 0.064 0.000 2.594 138 R HA 0.492 4.832 4.340 -0.001 0.000 0.272 138 R C 1.152 177.501 176.300 0.081 0.000 1.074 138 R CA 0.561 56.690 56.100 0.049 0.000 1.105 138 R CB 0.485 30.816 30.300 0.051 0.000 1.008 138 R HN 0.446 nan 8.270 nan 0.000 0.472 139 T N -0.248 114.347 114.554 0.069 0.000 2.847 139 T HA 0.522 4.871 4.350 -0.001 0.000 0.279 139 T C -0.355 174.352 174.700 0.012 0.000 0.984 139 T CA -0.822 61.349 62.100 0.120 0.000 0.988 139 T CB 1.019 69.975 68.868 0.147 0.000 1.040 139 T HN 0.285 nan 8.240 nan 0.000 0.528 140 L N 0.296 121.508 121.223 -0.018 0.000 2.513 140 L HA 0.744 5.084 4.340 -0.001 0.000 0.261 140 L C -1.218 175.573 176.870 -0.131 0.000 0.945 140 L CA -0.717 54.000 54.840 -0.205 0.000 0.848 140 L CB 1.675 43.468 42.059 -0.443 0.000 1.334 140 L HN 1.149 nan 8.230 nan 0.000 0.407 141 A N 4.090 126.833 122.820 -0.129 0.000 2.342 141 A HA 0.817 5.136 4.320 -0.001 0.000 0.323 141 A C -0.965 176.595 177.584 -0.041 0.000 1.125 141 A CA -0.235 51.775 52.037 -0.045 0.000 0.785 141 A CB 1.540 20.551 19.000 0.019 0.000 1.221 141 A HN 1.304 nan 8.150 nan 0.000 0.463 142 V N 0.323 120.245 119.914 0.013 0.000 2.547 142 V HA 0.894 5.013 4.120 -0.001 0.000 0.299 142 V C -0.311 175.865 176.094 0.137 0.000 1.040 142 V CA -0.735 61.620 62.300 0.092 0.000 0.913 142 V CB 1.076 32.961 31.823 0.103 0.000 0.992 142 V HN 0.884 nan 8.190 nan 0.000 0.449 143 M N 4.178 123.885 119.600 0.178 0.000 2.550 143 M HA 0.666 5.146 4.480 -0.001 0.000 0.292 143 M C -0.909 175.494 176.300 0.171 0.000 1.221 143 M CA -0.501 54.901 55.300 0.170 0.000 0.873 143 M CB 2.714 35.416 32.600 0.170 0.000 1.727 143 M HN 0.971 nan 8.290 nan 0.000 0.459 144 Q N 0.817 120.701 119.800 0.139 0.000 2.501 144 Q HA 0.874 5.213 4.340 -0.001 0.000 0.288 144 Q C -1.645 174.400 176.000 0.074 0.000 1.051 144 Q CA -1.076 54.793 55.803 0.110 0.000 0.788 144 Q CB 2.691 31.481 28.738 0.087 0.000 1.469 144 Q HN 0.668 nan 8.270 nan 0.000 0.416 145 V N -2.003 117.954 119.914 0.072 0.000 2.962 145 V HA 0.955 5.075 4.120 -0.001 0.000 0.313 145 V C -0.845 175.270 176.094 0.035 0.000 1.099 145 V CA -0.383 61.949 62.300 0.053 0.000 0.971 145 V CB 1.658 33.558 31.823 0.129 0.000 1.028 145 V HN 0.882 nan 8.190 nan 0.000 0.430 146 S N 1.119 116.821 115.700 0.003 0.000 2.579 146 S HA 0.736 5.206 4.470 -0.001 0.000 0.272 146 S C 0.791 175.421 174.600 0.050 0.000 1.141 146 S CA 0.162 58.370 58.200 0.014 0.000 0.843 146 S CB 1.734 64.914 63.200 -0.032 0.000 1.122 146 S HN 1.616 nan 8.310 nan 0.000 0.468 147 G N 1.152 110.000 108.800 0.079 0.000 2.623 147 G HA2 0.404 4.364 3.960 -0.001 0.000 0.214 147 G HA3 0.404 4.364 3.960 -0.001 0.000 0.214 147 G C 0.640 175.643 174.900 0.172 0.000 1.138 147 G CA 0.513 45.707 45.100 0.156 0.000 0.794 147 G HN 0.933 nan 8.290 nan 0.000 0.535 148 G N 0.170 109.011 108.800 0.069 0.000 3.008 148 G HA2 0.449 4.408 3.960 -0.001 0.000 0.181 148 G HA3 0.449 4.408 3.960 -0.001 0.000 0.181 148 G C 0.371 175.280 174.900 0.014 0.000 1.309 148 G CA 0.424 45.553 45.100 0.050 0.000 1.009 148 G HN 0.563 nan 8.290 nan 0.000 0.584 149 S N -0.970 114.731 115.700 0.002 0.000 2.576 149 S HA 0.123 4.593 4.470 -0.001 0.000 0.272 149 S C 0.359 174.923 174.600 -0.059 0.000 1.352 149 S CA -0.188 58.005 58.200 -0.011 0.000 1.021 149 S CB 0.775 63.976 63.200 0.001 0.000 0.887 149 S HN 0.669 nan 8.310 nan 0.000 0.542 150 Q N 1.037 120.795 119.800 -0.070 0.000 2.274 150 Q HA 0.292 4.632 4.340 -0.001 0.000 0.280 150 Q C -0.140 175.657 176.000 -0.338 0.000 1.047 150 Q CA 0.031 55.717 55.803 -0.196 0.000 0.907 150 Q CB 0.303 28.974 28.738 -0.112 0.000 1.171 150 Q HN 0.908 nan 8.270 nan 0.000 0.381 151 S N 2.364 117.754 115.700 -0.518 0.000 2.697 151 S HA 0.594 5.064 4.470 -0.001 0.000 0.289 151 S C -0.603 173.524 174.600 -0.788 0.000 1.149 151 S CA -0.804 57.101 58.200 -0.492 0.000 0.850 151 S CB 0.734 63.843 63.200 -0.151 0.000 1.151 151 S HN 0.590 nan 8.310 nan 0.000 0.491 152 F N 0.426 120.409 119.950 0.055 0.000 2.825 152 F HA 0.400 4.926 4.527 -0.001 0.000 0.322 152 F C 1.590 177.428 175.800 0.062 0.000 1.127 152 F CA -0.750 57.286 58.000 0.059 0.000 1.164 152 F CB 0.148 39.179 39.000 0.052 0.000 1.101 152 F HN 0.408 nan 8.300 nan 0.000 0.529 153 N N 1.314 120.106 118.700 0.153 0.000 2.120 153 N HA -0.154 4.586 4.740 -0.001 0.000 0.188 153 N C 2.157 177.742 175.510 0.124 0.000 1.024 153 N CA 1.481 54.607 53.050 0.128 0.000 0.852 153 N CB -0.281 38.260 38.487 0.090 0.000 1.003 153 N HN 0.356 nan 8.380 nan 0.000 0.424 154 A N 1.268 124.155 122.820 0.111 0.000 1.855 154 A HA -0.099 4.221 4.320 -0.001 0.000 0.215 154 A C 2.527 180.205 177.584 0.157 0.000 1.191 154 A CA 2.035 54.145 52.037 0.121 0.000 0.613 154 A CB -0.990 18.072 19.000 0.103 0.000 0.829 154 A HN 0.191 nan 8.150 nan 0.000 0.442 155 V N -1.074 118.946 119.914 0.177 0.000 2.407 155 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 155 V C 1.917 178.117 176.094 0.176 0.000 1.055 155 V CA 2.335 64.752 62.300 0.195 0.000 1.049 155 V CB -1.334 30.625 31.823 0.227 0.000 0.662 155 V HN 0.440 nan 8.190 nan 0.000 0.455 156 N N 0.897 119.702 118.700 0.174 0.000 2.120 156 N HA -0.119 4.621 4.740 -0.001 0.000 0.188 156 N C 1.937 177.528 175.510 0.136 0.000 1.024 156 N CA 2.192 55.325 53.050 0.139 0.000 0.852 156 N CB -0.955 37.612 38.487 0.133 0.000 1.003 156 N HN 0.592 nan 8.380 nan 0.000 0.424 157 T N 1.861 116.500 114.554 0.142 0.000 2.708 157 T HA 0.005 4.355 4.350 -0.001 0.000 0.266 157 T C 2.106 176.919 174.700 0.188 0.000 1.037 157 T CA 0.694 62.878 62.100 0.141 0.000 1.146 157 T CB -0.302 68.637 68.868 0.117 0.000 0.865 157 T HN 0.121 nan 8.240 nan 0.000 0.435 158 L N 0.555 121.915 121.223 0.229 0.000 2.012 158 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 158 L C 2.844 179.895 176.870 0.303 0.000 1.073 158 L CA 1.532 56.591 54.840 0.365 0.000 0.748 158 L CB -0.547 41.754 42.059 0.404 0.000 0.891 158 L HN 0.182 nan 8.230 nan 0.000 0.431 159 R N 0.638 121.242 120.500 0.174 0.000 2.083 159 R HA -0.179 4.160 4.340 -0.001 0.000 0.237 159 R C 2.300 178.666 176.300 0.110 0.000 1.137 159 R CA 1.529 57.683 56.100 0.090 0.000 0.951 159 R CB -0.228 30.110 30.300 0.062 0.000 0.851 159 R HN 0.316 nan 8.270 nan 0.000 0.434 160 L N 0.483 121.795 121.223 0.149 0.000 2.156 160 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 160 L C 2.393 179.419 176.870 0.259 0.000 1.095 160 L CA 0.729 55.678 54.840 0.181 0.000 0.770 160 L CB -0.282 41.887 42.059 0.183 0.000 0.914 160 L HN 0.275 nan 8.230 nan 0.000 0.439 161 L N -0.395 120.994 121.223 0.277 0.000 2.046 161 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 161 L C 2.692 179.799 176.870 0.394 0.000 1.077 161 L CA 1.413 56.450 54.840 0.329 0.000 0.747 161 L CB -1.093 41.161 42.059 0.326 0.000 0.896 161 L HN 0.304 nan 8.230 nan 0.000 0.432 162 G N -0.519 108.497 108.800 0.360 0.000 2.440 162 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 162 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 162 G C 1.772 176.738 174.900 0.110 0.000 1.154 162 G CA 0.516 45.706 45.100 0.149 0.000 0.767 162 G HN 0.203 nan 8.290 nan 0.000 0.552 163 R N -0.789 119.764 120.500 0.088 0.000 2.075 163 R HA -0.080 4.259 4.340 -0.001 0.000 0.232 163 R C 2.214 178.530 176.300 0.026 0.000 1.126 163 R CA 1.082 57.182 56.100 0.000 0.000 0.963 163 R CB -0.435 29.837 30.300 -0.046 0.000 0.858 163 R HN 0.516 nan 8.270 nan 0.000 0.435 164 W N 0.636 121.958 121.300 0.037 0.000 2.425 164 W HA -0.079 4.581 4.660 -0.000 0.000 0.277 164 W C 1.360 177.907 176.519 0.046 0.000 1.231 164 W CA 0.735 58.101 57.345 0.035 0.000 1.248 164 W CB -0.033 29.450 29.460 0.038 0.000 1.117 164 W HN 0.128 nan 8.180 nan 0.000 0.568 165 M N 0.726 120.489 119.600 0.271 0.000 2.563 165 M HA 0.035 4.514 4.480 -0.001 0.000 0.231 165 M C 0.372 176.741 176.300 0.116 0.000 1.136 165 M CA 0.571 55.993 55.300 0.202 0.000 1.026 165 M CB -0.091 32.652 32.600 0.239 0.000 1.597 165 M HN -0.250 nan 8.290 nan 0.000 0.495 166 R N -0.501 120.029 120.500 0.051 0.000 3.641 166 R HA -0.146 4.194 4.340 -0.001 0.000 0.286 166 R C -0.588 175.725 176.300 0.022 0.000 1.153 166 R CA 0.798 56.894 56.100 -0.006 0.000 0.775 166 R CB -2.783 27.514 30.300 -0.005 0.000 1.215 166 R HN 0.464 nan 8.270 nan 0.000 0.474 167 M N -0.432 119.190 119.600 0.036 0.000 2.227 167 M HA 0.293 4.772 4.480 -0.001 0.000 0.316 167 M C 0.437 176.768 176.300 0.052 0.000 1.144 167 M CA -0.122 55.211 55.300 0.054 0.000 1.121 167 M CB 0.395 33.002 32.600 0.012 0.000 1.440 167 M HN -0.042 nan 8.290 nan 0.000 0.473 168 F N 1.143 121.108 119.950 0.025 0.000 2.313 168 F HA 0.298 4.825 4.527 -0.001 0.000 0.369 168 F C -0.296 175.514 175.800 0.017 0.000 1.109 168 F CA -0.677 57.365 58.000 0.069 0.000 1.132 168 F CB 0.542 39.680 39.000 0.229 0.000 1.291 168 F HN 0.371 nan 8.300 nan 0.000 0.496 169 T N 7.234 121.894 114.554 0.177 0.000 2.749 169 T HA 0.353 4.703 4.350 -0.001 0.000 0.295 169 T C 0.617 175.384 174.700 0.112 0.000 0.936 169 T CA -0.422 61.718 62.100 0.067 0.000 1.060 169 T CB 0.079 68.919 68.868 -0.046 0.000 0.904 169 T HN 0.521 nan 8.240 nan 0.000 0.500 170 I N 2.560 123.143 120.570 0.022 0.000 2.836 170 I HA 0.258 4.427 4.170 -0.001 0.000 0.285 170 I C -1.334 174.736 176.117 -0.078 0.000 1.174 170 I CA -1.936 59.297 61.300 -0.113 0.000 1.405 170 I CB 0.494 38.404 38.000 -0.149 0.000 1.385 170 I HN 0.319 nan 8.210 nan 0.000 0.594 171 P HA -0.115 nan 4.420 nan 0.000 0.216 171 P C 0.252 177.520 177.300 -0.054 0.000 1.153 171 P CA 1.130 64.184 63.100 -0.075 0.000 0.844 171 P CB -0.064 31.581 31.700 -0.091 0.000 0.787 172 N N 0.232 118.900 118.700 -0.054 0.000 2.508 172 N HA 0.116 4.855 4.740 -0.001 0.000 0.264 172 N C 0.086 175.603 175.510 0.011 0.000 1.216 172 N CA -0.148 52.889 53.050 -0.022 0.000 0.943 172 N CB 0.322 38.796 38.487 -0.022 0.000 1.113 172 N HN 0.126 nan 8.380 nan 0.000 0.447 173 Q N -0.056 119.772 119.800 0.047 0.000 2.590 173 Q HA 0.399 4.738 4.340 -0.001 0.000 0.295 173 Q C -1.715 174.366 176.000 0.135 0.000 0.973 173 Q CA -1.110 54.747 55.803 0.091 0.000 0.768 173 Q CB 1.466 30.269 28.738 0.109 0.000 1.479 173 Q HN 0.359 nan 8.270 nan 0.000 0.419 174 S N 0.383 116.175 115.700 0.153 0.000 2.473 174 S HA 0.628 5.097 4.470 -0.001 0.000 0.307 174 S C -1.374 173.333 174.600 0.178 0.000 1.094 174 S CA -0.361 57.940 58.200 0.168 0.000 1.070 174 S CB 1.608 64.890 63.200 0.136 0.000 1.019 174 S HN 0.583 nan 8.310 nan 0.000 0.480 175 S N 5.370 121.179 115.700 0.181 0.000 2.721 175 S HA 0.468 4.938 4.470 -0.001 0.000 0.264 175 S C -0.873 173.722 174.600 -0.009 0.000 1.161 175 S CA -0.701 57.534 58.200 0.058 0.000 1.113 175 S CB -0.034 63.120 63.200 -0.076 0.000 1.079 175 S HN 0.725 nan 8.310 nan 0.000 0.479 176 I N 4.355 124.850 120.570 -0.125 0.000 2.337 176 I HA 0.423 4.592 4.170 -0.001 0.000 0.291 176 I C 0.792 176.661 176.117 -0.414 0.000 1.046 176 I CA -0.468 60.554 61.300 -0.464 0.000 1.324 176 I CB 1.106 38.903 38.000 -0.339 0.000 1.409 176 I HN 0.667 nan 8.210 nan 0.000 0.494 177 A N 5.856 128.366 122.820 -0.517 0.000 2.340 177 A HA 0.354 4.674 4.320 -0.001 0.000 0.268 177 A C 0.638 178.053 177.584 -0.281 0.000 1.100 177 A CA -0.510 51.385 52.037 -0.236 0.000 0.803 177 A CB 0.170 19.152 19.000 -0.032 0.000 1.043 177 A HN 0.834 nan 8.150 nan 0.000 0.488 178 K N 0.466 120.779 120.400 -0.145 0.000 3.356 178 K HA -0.271 4.048 4.320 -0.001 0.000 0.270 178 K C 1.195 177.512 176.600 -0.473 0.000 0.901 178 K CA 0.318 56.489 56.287 -0.194 0.000 0.688 178 K CB -1.743 30.575 32.500 -0.302 0.000 1.460 178 K HN 0.967 nan 8.250 nan 0.000 0.458 179 A N 1.129 123.787 122.820 -0.271 0.000 1.958 179 A HA -0.226 4.093 4.320 -0.001 0.000 0.221 179 A C 1.704 178.910 177.584 -0.631 0.000 1.178 179 A CA 1.911 53.753 52.037 -0.324 0.000 0.642 179 A CB -0.801 18.138 19.000 -0.101 0.000 0.816 179 A HN 0.681 nan 8.150 nan 0.000 0.453 180 F N -0.274 119.166 119.950 -0.851 0.000 2.236 180 F HA -0.196 4.331 4.527 -0.001 0.000 0.302 180 F C 1.946 177.539 175.800 -0.345 0.000 1.073 180 F CA 1.560 58.997 58.000 -0.938 0.000 1.336 180 F CB -0.736 38.038 39.000 -0.376 0.000 1.040 180 F HN 0.271 nan 8.300 nan 0.000 0.507 181 Q N 0.146 119.364 119.800 -0.970 0.000 2.432 181 Q HA -0.037 4.302 4.340 -0.001 0.000 0.205 181 Q C 1.311 177.117 176.000 -0.323 0.000 0.945 181 Q CA 0.630 56.072 55.803 -0.601 0.000 0.924 181 Q CB -0.026 28.294 28.738 -0.697 0.000 1.016 181 Q HN 0.481 nan 8.270 nan 0.000 0.503 182 E N -0.367 119.633 120.200 -0.334 0.000 2.474 182 E HA 0.088 4.438 4.350 -0.001 0.000 0.195 182 E C -0.584 175.696 176.600 -0.534 0.000 1.039 182 E CA 0.277 56.439 56.400 -0.396 0.000 0.881 182 E CB 0.434 29.823 29.700 -0.517 0.000 0.970 182 E HN 0.146 nan 8.360 nan 0.000 0.486 183 F N 1.602 121.509 119.950 -0.072 0.000 2.520 183 F HA 0.183 4.710 4.527 -0.001 0.000 0.322 183 F C 0.601 176.436 175.800 0.059 0.000 1.103 183 F CA -1.649 56.380 58.000 0.048 0.000 0.926 183 F CB 1.220 40.339 39.000 0.198 0.000 1.154 183 F HN -0.227 nan 8.300 nan 0.000 0.453 184 D N 1.395 121.916 120.400 0.201 0.000 2.414 184 D HA 0.322 4.962 4.640 -0.001 0.000 0.251 184 D C 1.145 177.542 176.300 0.162 0.000 1.252 184 D CA -0.290 53.789 54.000 0.131 0.000 0.999 184 D CB 0.474 41.314 40.800 0.066 0.000 1.093 184 D HN 0.542 nan 8.370 nan 0.000 0.515 185 A N -0.039 122.847 122.820 0.110 0.000 1.978 185 A HA 0.005 4.324 4.320 -0.001 0.000 0.220 185 A C 2.092 179.725 177.584 0.081 0.000 1.170 185 A CA 2.158 54.252 52.037 0.095 0.000 0.636 185 A CB -1.232 17.807 19.000 0.064 0.000 0.810 185 A HN 0.717 nan 8.150 nan 0.000 0.448 186 A N -2.056 120.810 122.820 0.077 0.000 2.238 186 A HA 0.415 4.735 4.320 -0.001 0.000 0.208 186 A C 1.766 179.396 177.584 0.076 0.000 1.177 186 A CA 1.174 53.247 52.037 0.060 0.000 0.804 186 A CB -0.831 18.198 19.000 0.048 0.000 0.823 186 A HN 1.898 nan 8.150 nan 0.000 0.482 187 G N -0.981 107.897 108.800 0.130 0.000 2.141 187 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.242 187 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.242 187 G C 0.067 175.137 174.900 0.283 0.000 0.982 187 G CA 0.008 45.208 45.100 0.166 0.000 0.662 187 G HN 0.406 nan 8.290 nan 0.000 0.527 188 R N -0.185 120.457 120.500 0.236 0.000 2.349 188 R HA 0.551 4.890 4.340 -0.001 0.000 0.299 188 R C 0.664 177.065 176.300 0.169 0.000 1.027 188 R CA -1.022 55.195 56.100 0.196 0.000 0.958 188 R CB 0.941 31.285 30.300 0.073 0.000 1.047 188 R HN 0.417 nan 8.270 nan 0.000 0.468 189 M N 2.603 122.249 119.600 0.076 0.000 2.219 189 M HA 0.092 4.571 4.480 -0.001 0.000 0.353 189 M C -0.068 176.085 176.300 -0.245 0.000 1.304 189 M CA 0.422 55.564 55.300 -0.263 0.000 1.115 189 M CB 0.553 33.042 32.600 -0.184 0.000 1.664 189 M HN 0.218 nan 8.290 nan 0.000 0.459 190 K N 5.874 126.118 120.400 -0.261 0.000 2.295 190 K HA 0.298 4.618 4.320 -0.001 0.000 0.270 190 K C -2.336 174.151 176.600 -0.189 0.000 1.011 190 K CA -1.482 54.691 56.287 -0.189 0.000 0.953 190 K CB -0.099 32.315 32.500 -0.144 0.000 0.956 190 K HN 0.430 nan 8.250 nan 0.000 0.477 191 P HA -0.042 nan 4.420 nan 0.000 0.267 191 P C -0.817 176.447 177.300 -0.060 0.000 1.209 191 P CA 0.129 63.140 63.100 -0.149 0.000 0.763 191 P CB 0.787 32.406 31.700 -0.134 0.000 0.816 192 S N 2.431 118.133 115.700 0.004 0.000 2.615 192 S HA 0.461 4.930 4.470 -0.001 0.000 0.268 192 S C -2.633 171.967 174.600 0.001 0.000 1.146 192 S CA -1.216 56.981 58.200 -0.005 0.000 0.818 192 S CB 1.182 64.405 63.200 0.039 0.000 1.111 192 S HN 0.036 nan 8.310 nan 0.000 0.465 193 P HA 0.032 nan 4.420 nan 0.000 0.222 193 P C 0.672 177.908 177.300 -0.106 0.000 1.147 193 P CA 1.086 64.102 63.100 -0.141 0.000 0.790 193 P CB -0.248 31.301 31.700 -0.251 0.000 0.780 194 Y N -2.811 117.495 120.300 0.009 0.000 2.220 194 Y HA -0.193 4.356 4.550 -0.001 0.000 0.291 194 Y C 2.525 178.440 175.900 0.024 0.000 1.129 194 Y CA 0.896 59.000 58.100 0.006 0.000 1.161 194 Y CB -0.867 37.574 38.460 -0.031 0.000 0.997 194 Y HN -0.060 nan 8.280 nan 0.000 0.522 195 Y N 1.300 121.653 120.300 0.088 0.000 2.200 195 Y HA -0.242 4.307 4.550 -0.001 0.000 0.290 195 Y C 1.864 177.792 175.900 0.046 0.000 1.137 195 Y CA 1.632 59.754 58.100 0.037 0.000 1.163 195 Y CB -0.320 38.131 38.460 -0.016 0.000 0.988 195 Y HN 0.080 nan 8.280 nan 0.000 0.518 196 D N -0.115 120.365 120.400 0.133 0.000 2.149 196 D HA -0.189 4.450 4.640 -0.001 0.000 0.198 196 D C 2.139 178.436 176.300 -0.004 0.000 0.990 196 D CA 1.305 55.341 54.000 0.061 0.000 0.839 196 D CB -0.288 40.546 40.800 0.057 0.000 0.948 196 D HN 0.210 nan 8.370 nan 0.000 0.460 197 R N 1.010 121.516 120.500 0.009 0.000 2.073 197 R HA -0.015 4.324 4.340 -0.001 0.000 0.234 197 R C 2.235 178.537 176.300 0.004 0.000 1.134 197 R CA 0.977 57.090 56.100 0.023 0.000 0.952 197 R CB -0.863 29.480 30.300 0.072 0.000 0.850 197 R HN 0.181 nan 8.270 nan 0.000 0.433 198 I N 0.620 121.163 120.570 -0.044 0.000 2.194 198 I HA -0.301 3.869 4.170 -0.001 0.000 0.246 198 I C 2.339 178.417 176.117 -0.066 0.000 1.093 198 I CA 1.481 62.739 61.300 -0.070 0.000 1.355 198 I CB -0.580 37.332 38.000 -0.146 0.000 1.046 198 I HN 0.332 nan 8.210 nan 0.000 0.413 199 A N 0.704 123.440 122.820 -0.141 0.000 1.883 199 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 199 A C 1.955 179.625 177.584 0.144 0.000 1.186 199 A CA 2.275 54.342 52.037 0.050 0.000 0.624 199 A CB -0.669 18.360 19.000 0.048 0.000 0.822 199 A HN 0.352 nan 8.150 nan 0.000 0.444 200 D N -0.322 120.112 120.400 0.056 0.000 2.123 200 D HA -0.114 4.525 4.640 -0.001 0.000 0.196 200 D C 2.077 178.391 176.300 0.023 0.000 0.992 200 D CA 1.508 55.523 54.000 0.026 0.000 0.833 200 D CB -0.507 40.297 40.800 0.008 0.000 0.954 200 D HN 0.226 nan 8.370 nan 0.000 0.455 201 V N 0.977 120.916 119.914 0.041 0.000 2.295 201 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 201 V C 2.413 178.549 176.094 0.069 0.000 1.049 201 V CA 1.272 63.599 62.300 0.045 0.000 1.024 201 V CB -0.348 31.508 31.823 0.055 0.000 0.648 201 V HN 0.202 nan 8.190 nan 0.000 0.447 202 M N -0.347 119.333 119.600 0.133 0.000 2.175 202 M HA -0.139 4.340 4.480 -0.001 0.000 0.264 202 M C 2.158 178.557 176.300 0.165 0.000 1.063 202 M CA 1.575 57.005 55.300 0.216 0.000 1.119 202 M CB -1.260 31.540 32.600 0.332 0.000 1.377 202 M HN 0.552 nan 8.290 nan 0.000 0.415 203 E N 0.670 120.877 120.200 0.012 0.000 2.058 203 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 203 E C 1.983 178.483 176.600 -0.167 0.000 0.997 203 E CA 1.641 57.816 56.400 -0.375 0.000 0.801 203 E CB -0.036 29.423 29.700 -0.402 0.000 0.746 203 E HN 0.596 nan 8.360 nan 0.000 0.450 204 E N -0.019 120.137 120.200 -0.073 0.000 2.077 204 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 204 E C 2.248 178.858 176.600 0.016 0.000 0.989 204 E CA 0.952 57.329 56.400 -0.039 0.000 0.800 204 E CB -0.086 29.586 29.700 -0.046 0.000 0.746 204 E HN 0.270 nan 8.360 nan 0.000 0.452 205 L N 0.346 121.591 121.223 0.036 0.000 2.046 205 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 205 L C 2.250 179.163 176.870 0.072 0.000 1.077 205 L CA 1.271 56.156 54.840 0.075 0.000 0.747 205 L CB -0.387 41.720 42.059 0.079 0.000 0.896 205 L HN 0.045 nan 8.230 nan 0.000 0.432 206 V N -0.225 119.718 119.914 0.050 0.000 2.295 206 V HA -0.292 3.828 4.120 -0.001 0.000 0.246 206 V C 2.716 178.809 176.094 -0.002 0.000 1.049 206 V CA 2.088 64.407 62.300 0.032 0.000 1.024 206 V CB -0.606 31.241 31.823 0.041 0.000 0.648 206 V HN 0.443 nan 8.190 nan 0.000 0.447 207 R N -1.159 119.333 120.500 -0.014 0.000 2.073 207 R HA -0.169 4.170 4.340 -0.001 0.000 0.234 207 R C 2.224 178.540 176.300 0.026 0.000 1.134 207 R CA 2.047 58.142 56.100 -0.009 0.000 0.952 207 R CB -0.474 29.817 30.300 -0.015 0.000 0.850 207 R HN 0.490 nan 8.270 nan 0.000 0.433 208 F N 1.240 121.128 119.950 -0.103 0.000 2.206 208 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 208 F C 2.090 177.814 175.800 -0.128 0.000 1.090 208 F CA 1.371 59.289 58.000 -0.138 0.000 1.323 208 F CB -0.246 38.650 39.000 -0.173 0.000 1.028 208 F HN -0.098 nan 8.300 nan 0.000 0.492 209 T N 0.332 114.847 114.554 -0.066 0.000 2.708 209 T HA -0.165 4.185 4.350 -0.001 0.000 0.266 209 T C 2.268 176.860 174.700 -0.180 0.000 1.037 209 T CA 1.412 63.430 62.100 -0.136 0.000 1.146 209 T CB -0.854 67.984 68.868 -0.050 0.000 0.865 209 T HN 0.309 nan 8.240 nan 0.000 0.435 210 A N 1.249 123.992 122.820 -0.128 0.000 1.940 210 A HA -0.042 4.278 4.320 -0.001 0.000 0.219 210 A C 2.246 179.735 177.584 -0.158 0.000 1.176 210 A CA 1.311 53.274 52.037 -0.124 0.000 0.631 210 A CB -0.816 18.134 19.000 -0.083 0.000 0.814 210 A HN 0.394 nan 8.150 nan 0.000 0.446 211 L N 0.331 121.433 121.223 -0.202 0.000 2.017 211 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 211 L C 2.501 179.243 176.870 -0.214 0.000 1.073 211 L CA 2.624 57.337 54.840 -0.212 0.000 0.745 211 L CB -0.400 41.494 42.059 -0.276 0.000 0.894 211 L HN 0.401 nan 8.230 nan 0.000 0.432 212 V N -2.005 117.673 119.914 -0.394 0.000 2.992 212 V HA -0.032 4.087 4.120 -0.001 0.000 0.250 212 V C 2.564 178.552 176.094 -0.177 0.000 1.090 212 V CA 0.913 63.029 62.300 -0.306 0.000 1.101 212 V CB -0.947 30.538 31.823 -0.563 0.000 0.743 212 V HN 0.615 nan 8.190 nan 0.000 0.468 213 R N 2.049 122.426 120.500 -0.206 0.000 2.117 213 R HA -0.046 4.294 4.340 -0.001 0.000 0.243 213 R C -0.337 175.836 176.300 -0.211 0.000 1.143 213 R CA 1.903 57.897 56.100 -0.177 0.000 0.968 213 R CB -2.596 27.604 30.300 -0.167 0.000 0.863 213 R HN 0.500 nan 8.270 nan 0.000 0.444 214 P HA -0.041 nan 4.420 nan 0.000 0.237 214 P C -0.140 176.832 177.300 -0.548 0.000 1.178 214 P CA 0.962 63.778 63.100 -0.474 0.000 0.766 214 P CB 0.115 31.416 31.700 -0.665 0.000 0.876 215 H N -2.029 116.991 119.070 -0.083 0.000 2.581 215 H HA 0.285 4.840 4.556 -0.001 0.000 0.275 215 H C 1.617 176.916 175.328 -0.050 0.000 1.126 215 H CA -0.206 55.803 56.048 -0.064 0.000 1.097 215 H CB 0.324 30.041 29.762 -0.074 0.000 1.626 215 H HN 0.086 nan 8.280 nan 0.000 0.565 216 R N 1.818 122.323 120.500 0.009 0.000 2.091 216 R HA -0.149 4.191 4.340 -0.001 0.000 0.238 216 R C 2.260 178.575 176.300 0.026 0.000 1.136 216 R CA 1.890 57.997 56.100 0.012 0.000 0.959 216 R CB 0.307 30.599 30.300 -0.014 0.000 0.856 216 R HN 0.312 nan 8.270 nan 0.000 0.437 217 E N 0.752 120.963 120.200 0.019 0.000 2.023 217 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 217 E C 1.809 178.429 176.600 0.034 0.000 1.003 217 E CA 1.713 58.126 56.400 0.022 0.000 0.809 217 E CB -0.867 28.841 29.700 0.013 0.000 0.755 217 E HN 0.382 nan 8.360 nan 0.000 0.449 218 A N 1.504 124.353 122.820 0.048 0.000 1.933 218 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 218 A C 2.620 180.228 177.584 0.040 0.000 1.175 218 A CA 1.541 53.605 52.037 0.044 0.000 0.628 218 A CB -0.839 18.194 19.000 0.054 0.000 0.814 218 A HN 0.270 nan 8.150 nan 0.000 0.444 219 L N -0.145 121.107 121.223 0.050 0.000 2.201 219 L HA -0.103 4.236 4.340 -0.001 0.000 0.212 219 L C 2.298 179.197 176.870 0.047 0.000 1.105 219 L CA 1.579 56.448 54.840 0.049 0.000 0.775 219 L CB -0.390 41.707 42.059 0.063 0.000 0.913 219 L HN 0.622 nan 8.230 nan 0.000 0.440 220 T N -5.300 109.279 114.554 0.041 0.000 3.145 220 T HA 0.043 4.392 4.350 -0.001 0.000 0.255 220 T C 0.396 175.114 174.700 0.030 0.000 1.039 220 T CA -0.424 61.697 62.100 0.035 0.000 0.928 220 T CB -0.186 68.702 68.868 0.033 0.000 1.029 220 T HN -0.026 nan 8.240 nan 0.000 0.554 221 D N 2.211 122.630 120.400 0.032 0.000 2.441 221 D HA 0.193 4.832 4.640 -0.001 0.000 0.221 221 D C -0.165 176.159 176.300 0.040 0.000 1.156 221 D CA -0.428 53.590 54.000 0.030 0.000 0.896 221 D CB 0.358 41.175 40.800 0.029 0.000 1.028 221 D HN 0.336 nan 8.370 nan 0.000 0.509 222 R N 2.898 123.420 120.500 0.036 0.000 2.407 222 R HA 0.142 4.481 4.340 -0.001 0.000 0.303 222 R C 0.683 177.022 176.300 0.064 0.000 0.981 222 R CA -0.788 55.346 56.100 0.058 0.000 0.905 222 R CB 1.171 31.496 30.300 0.042 0.000 1.099 222 R HN 0.436 nan 8.270 nan 0.000 0.459 223 Y N 2.795 123.097 120.300 0.002 0.000 2.069 223 Y HA -0.346 4.203 4.550 -0.001 0.000 0.278 223 Y C 2.234 178.137 175.900 0.004 0.000 1.175 223 Y CA 2.495 60.597 58.100 0.003 0.000 1.134 223 Y CB -0.195 38.265 38.460 -0.001 0.000 0.965 223 Y HN 0.701 nan 8.280 nan 0.000 0.498 224 S N -0.628 114.969 115.700 -0.172 0.000 2.419 224 S HA -0.191 4.278 4.470 -0.001 0.000 0.233 224 S C 1.699 176.175 174.600 -0.206 0.000 1.016 224 S CA 1.376 59.417 58.200 -0.264 0.000 0.974 224 S CB -0.530 62.648 63.200 -0.036 0.000 0.786 224 S HN 0.729 nan 8.310 nan 0.000 0.492 225 E N 1.150 121.278 120.200 -0.120 0.000 2.076 225 E HA 0.030 4.379 4.350 -0.001 0.000 0.190 225 E C 2.507 179.053 176.600 -0.090 0.000 0.979 225 E CA 0.561 56.916 56.400 -0.076 0.000 0.807 225 E CB -0.087 29.595 29.700 -0.031 0.000 0.761 225 E HN 0.512 nan 8.360 nan 0.000 0.454 226 R N 1.055 121.489 120.500 -0.111 0.000 2.081 226 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 226 R C 2.353 178.572 176.300 -0.135 0.000 1.131 226 R CA 1.131 57.175 56.100 -0.093 0.000 0.960 226 R CB -0.181 30.079 30.300 -0.066 0.000 0.856 226 R HN 0.014 nan 8.270 nan 0.000 0.436 227 K N 0.792 121.027 120.400 -0.274 0.000 2.026 227 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 227 K C 2.098 178.611 176.600 -0.145 0.000 1.048 227 K CA 1.439 57.567 56.287 -0.265 0.000 0.929 227 K CB -0.119 32.103 32.500 -0.463 0.000 0.713 227 K HN 0.145 nan 8.250 nan 0.000 0.439 228 A N 0.953 123.694 122.820 -0.131 0.000 1.972 228 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 228 A C 2.270 179.829 177.584 -0.042 0.000 1.169 228 A CA 1.848 53.841 52.037 -0.073 0.000 0.635 228 A CB -0.719 18.245 19.000 -0.059 0.000 0.810 228 A HN 0.499 nan 8.150 nan 0.000 0.446 229 A N -1.217 121.583 122.820 -0.033 0.000 1.972 229 A HA 0.387 4.706 4.320 -0.001 0.000 0.219 229 A C 1.678 179.286 177.584 0.040 0.000 1.169 229 A CA 1.671 53.712 52.037 0.006 0.000 0.635 229 A CB -1.146 17.860 19.000 0.009 0.000 0.810 229 A HN 2.234 nan 8.150 nan 0.000 0.446 230 G N -2.855 105.953 108.800 0.014 0.000 2.699 230 G HA2 0.270 4.229 3.960 -0.001 0.000 0.686 230 G HA3 0.270 4.229 3.960 -0.001 0.000 0.686 230 G C -0.229 174.739 174.900 0.113 0.000 1.301 230 G CA -0.236 44.862 45.100 -0.003 0.000 0.816 230 G HN 1.536 nan 8.290 nan 0.000 0.595 231 H N 0.000 119.059 119.070 -0.019 0.000 2.539 231 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 231 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 231 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496