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 1je1_1_A DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAKXXI WITKEELEKS VMDGAKAVLD TLTS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.315 177.300 0.025 0.000 1.155 3 P CA 0.000 63.128 63.100 0.047 0.000 0.800 3 P CB 0.000 31.724 31.700 0.039 0.000 0.726 4 V N -2.520 117.406 119.914 0.021 0.000 3.477 4 V HA 0.209 4.329 4.120 0.000 0.000 0.297 4 V C 0.808 176.765 176.094 -0.228 0.000 1.433 4 V CA 0.846 63.077 62.300 -0.115 0.000 1.052 4 V CB -0.475 31.232 31.823 -0.192 0.000 0.895 4 V HN 0.586 nan 8.190 nan 0.000 0.438 5 H N 0.805 119.875 119.070 -0.001 0.000 2.393 5 H HA 0.493 5.049 4.556 0.000 0.000 0.301 5 H C 0.722 176.068 175.328 0.031 0.000 1.019 5 H CA 0.500 56.563 56.048 0.025 0.000 1.311 5 H CB 0.363 30.096 29.762 -0.049 0.000 1.475 5 H HN 0.314 nan 8.280 nan 0.000 0.572 6 I N 2.806 123.441 120.570 0.109 0.000 2.291 6 I HA 0.068 4.238 4.170 0.000 0.000 0.292 6 I C -0.117 176.021 176.117 0.034 0.000 1.064 6 I CA 0.050 61.381 61.300 0.052 0.000 1.269 6 I CB 1.086 39.082 38.000 -0.007 0.000 1.418 6 I HN 0.192 nan 8.210 nan 0.000 0.485 7 L N 6.571 127.812 121.223 0.030 0.000 2.805 7 L HA 0.353 4.693 4.340 0.000 0.000 0.237 7 L C 1.092 177.963 176.870 0.003 0.000 1.252 7 L CA -0.245 54.602 54.840 0.012 0.000 1.064 7 L CB -0.494 41.570 42.059 0.008 0.000 1.361 7 L HN 0.622 nan 8.230 nan 0.000 0.474 8 A N 0.569 123.389 122.820 0.001 0.000 2.388 8 A HA 0.372 4.692 4.320 0.000 0.000 0.257 8 A C 0.264 177.846 177.584 -0.003 0.000 1.095 8 A CA -0.334 51.700 52.037 -0.006 0.000 0.791 8 A CB 0.367 19.362 19.000 -0.009 0.000 1.029 8 A HN 0.311 nan 8.150 nan 0.000 0.489 9 K N 1.463 121.861 120.400 -0.004 0.000 2.237 9 K HA 0.169 4.489 4.320 0.000 0.000 0.270 9 K C 0.151 176.750 176.600 -0.001 0.000 1.015 9 K CA -0.378 55.908 56.287 -0.002 0.000 0.949 9 K CB 0.844 33.343 32.500 -0.002 0.000 0.976 9 K HN 0.696 nan 8.250 nan 0.000 0.472 10 K N 0.839 121.239 120.400 0.001 0.000 2.448 10 K HA -0.045 4.275 4.320 0.000 0.000 0.278 10 K C 0.665 177.264 176.600 -0.001 0.000 1.009 10 K CA 1.117 57.404 56.287 0.000 0.000 0.995 10 K CB 0.123 32.625 32.500 0.004 0.000 0.917 10 K HN 0.827 nan 8.250 nan 0.000 0.481 11 G N 3.401 112.199 108.800 -0.004 0.000 2.213 11 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 11 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 11 G C 0.475 175.373 174.900 -0.003 0.000 0.992 11 G CA 0.255 45.353 45.100 -0.004 0.000 0.632 11 G HN 0.746 nan 8.290 nan 0.000 0.511 12 E N -0.447 119.751 120.200 -0.004 0.000 2.476 12 E HA 0.335 4.685 4.350 0.000 0.000 0.199 12 E C 0.165 176.763 176.600 -0.003 0.000 1.021 12 E CA 0.249 56.647 56.400 -0.002 0.000 0.907 12 E CB 1.189 30.887 29.700 -0.004 0.000 0.974 12 E HN 0.316 nan 8.360 nan 0.000 0.489 13 V N 1.695 121.603 119.914 -0.009 0.000 2.417 13 V HA 0.446 4.566 4.120 0.000 0.000 0.291 13 V C 0.142 176.218 176.094 -0.030 0.000 1.024 13 V CA -0.806 61.485 62.300 -0.015 0.000 0.861 13 V CB 1.388 33.201 31.823 -0.017 0.000 0.985 13 V HN 0.126 nan 8.190 nan 0.000 0.436 14 A N 3.289 126.087 122.820 -0.036 0.000 2.313 14 A HA 0.430 4.750 4.320 0.000 0.000 0.261 14 A C 0.986 178.506 177.584 -0.105 0.000 1.090 14 A CA -0.193 51.811 52.037 -0.054 0.000 0.807 14 A CB 0.259 19.234 19.000 -0.042 0.000 1.055 14 A HN 0.927 nan 8.150 nan 0.000 0.492 15 E N -0.024 120.110 120.200 -0.111 0.000 2.152 15 E HA -0.087 4.263 4.350 0.000 0.000 0.192 15 E C 0.077 176.528 176.600 -0.249 0.000 0.983 15 E CA 0.735 57.036 56.400 -0.166 0.000 0.818 15 E CB 0.040 29.674 29.700 -0.112 0.000 0.758 15 E HN 0.525 nan 8.360 nan 0.000 0.467 16 R N 1.020 121.411 120.500 -0.182 0.000 2.229 16 R HA 0.367 4.707 4.340 0.000 0.000 0.328 16 R C -1.073 175.126 176.300 -0.167 0.000 1.009 16 R CA -0.318 55.670 56.100 -0.187 0.000 0.864 16 R CB 1.765 32.000 30.300 -0.108 0.000 1.085 16 R HN -0.142 nan 8.270 nan 0.000 0.453 17 V N 4.672 124.466 119.914 -0.199 0.000 2.638 17 V HA 0.323 4.444 4.120 0.000 0.000 0.306 17 V C -0.558 175.558 176.094 0.038 0.000 1.052 17 V CA -0.901 61.361 62.300 -0.062 0.000 0.885 17 V CB 2.204 34.022 31.823 -0.008 0.000 0.999 17 V HN 0.634 nan 8.190 nan 0.000 0.424 18 L N 6.286 127.539 121.223 0.051 0.000 2.265 18 L HA 0.716 5.056 4.340 0.000 0.000 0.289 18 L C -0.360 176.593 176.870 0.138 0.000 1.033 18 L CA -0.529 54.357 54.840 0.078 0.000 0.814 18 L CB 1.304 43.370 42.059 0.013 0.000 1.203 18 L HN 0.684 nan 8.230 nan 0.000 0.423 19 V N 4.435 124.465 119.914 0.193 0.000 2.483 19 V HA 0.782 4.902 4.120 0.000 0.000 0.295 19 V C -0.271 175.943 176.094 0.199 0.000 1.035 19 V CA -0.476 61.953 62.300 0.215 0.000 0.896 19 V CB 1.444 33.428 31.823 0.269 0.000 0.986 19 V HN 0.562 nan 8.190 nan 0.000 0.447 20 V N 1.719 121.650 119.914 0.029 0.000 2.962 20 V HA 0.907 5.027 4.120 0.000 0.000 0.313 20 V C 0.915 176.625 176.094 -0.639 0.000 1.099 20 V CA 0.226 62.435 62.300 -0.152 0.000 0.971 20 V CB 1.474 33.282 31.823 -0.024 0.000 1.028 20 V HN 1.006 nan 8.190 nan 0.000 0.430 21 G N 0.674 109.053 108.800 -0.702 0.000 2.453 21 G HA2 -0.011 3.949 3.960 0.000 0.000 0.215 21 G HA3 -0.011 3.949 3.960 0.000 0.000 0.215 21 G C 0.329 175.075 174.900 -0.257 0.000 1.147 21 G CA 0.783 45.474 45.100 -0.680 0.000 0.802 21 G HN 0.818 nan 8.290 nan 0.000 0.535 22 D N 0.176 120.476 120.400 -0.167 0.000 2.313 22 D HA 0.312 4.952 4.640 0.000 0.000 0.239 22 D C -1.447 174.821 176.300 -0.052 0.000 1.142 22 D CA -2.453 51.491 54.000 -0.092 0.000 0.847 22 D CB 1.998 42.755 40.800 -0.072 0.000 1.082 22 D HN -0.067 nan 8.370 nan 0.000 0.480 23 P HA -0.052 nan 4.420 nan 0.000 0.216 23 P C 1.306 178.628 177.300 0.036 0.000 1.150 23 P CA 1.105 64.210 63.100 0.008 0.000 0.837 23 P CB 0.228 31.913 31.700 -0.024 0.000 0.786 24 G N -0.177 108.627 108.800 0.006 0.000 2.422 24 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 24 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 24 G C 1.757 176.662 174.900 0.009 0.000 1.146 24 G CA 0.585 45.691 45.100 0.009 0.000 0.769 24 G HN 0.230 nan 8.290 nan 0.000 0.547 25 R N 0.413 120.915 120.500 0.003 0.000 2.092 25 R HA 0.100 4.440 4.340 0.000 0.000 0.231 25 R C 2.861 179.174 176.300 0.021 0.000 1.119 25 R CA 1.262 57.368 56.100 0.010 0.000 0.970 25 R CB -0.316 29.983 30.300 -0.001 0.000 0.864 25 R HN 0.279 nan 8.270 nan 0.000 0.440 26 A N 1.053 123.900 122.820 0.045 0.000 1.902 26 A HA -0.202 4.119 4.320 0.000 0.000 0.217 26 A C 2.176 179.733 177.584 -0.044 0.000 1.181 26 A CA 1.531 53.618 52.037 0.083 0.000 0.623 26 A CB -0.528 18.594 19.000 0.204 0.000 0.818 26 A HN 0.382 nan 8.150 nan 0.000 0.443 27 R N -0.929 119.561 120.500 -0.015 0.000 2.075 27 R HA -0.088 4.252 4.340 0.000 0.000 0.232 27 R C 2.038 178.208 176.300 -0.216 0.000 1.126 27 R CA 1.512 57.494 56.100 -0.198 0.000 0.963 27 R CB -0.368 29.948 30.300 0.026 0.000 0.858 27 R HN 0.435 nan 8.270 nan 0.000 0.435 28 L N 0.905 122.072 121.223 -0.093 0.000 2.027 28 L HA -0.080 4.260 4.340 0.000 0.000 0.206 28 L C 1.812 178.637 176.870 -0.074 0.000 1.074 28 L CA 1.703 56.505 54.840 -0.064 0.000 0.745 28 L CB -0.356 41.694 42.059 -0.015 0.000 0.898 28 L HN 0.235 nan 8.230 nan 0.000 0.433 29 L N -0.406 120.779 121.223 -0.063 0.000 2.376 29 L HA -0.090 4.250 4.340 0.000 0.000 0.219 29 L C 2.496 179.303 176.870 -0.106 0.000 1.133 29 L CA 0.989 55.801 54.840 -0.047 0.000 0.816 29 L CB -0.755 41.309 42.059 0.008 0.000 0.933 29 L HN 0.499 nan 8.230 nan 0.000 0.449 30 S N -1.212 114.347 115.700 -0.234 0.000 2.474 30 S HA -0.150 4.320 4.470 0.000 0.000 0.235 30 S C 1.929 176.429 174.600 -0.166 0.000 0.997 30 S CA 1.192 59.216 58.200 -0.294 0.000 0.949 30 S CB -0.814 61.907 63.200 -0.799 0.000 0.766 30 S HN 0.567 nan 8.310 nan 0.000 0.517 31 T N -0.219 114.257 114.554 -0.131 0.000 3.163 31 T HA 0.230 4.580 4.350 0.000 0.000 0.260 31 T C 1.352 176.043 174.700 -0.015 0.000 1.156 31 T CA 0.378 62.440 62.100 -0.064 0.000 1.072 31 T CB -0.580 68.257 68.868 -0.051 0.000 0.937 31 T HN 0.444 nan 8.240 nan 0.000 0.528 32 L N -0.224 121.000 121.223 0.002 0.000 2.567 32 L HA 0.423 4.763 4.340 0.000 0.000 0.225 32 L C 0.733 177.694 176.870 0.150 0.000 1.119 32 L CA -0.045 54.839 54.840 0.072 0.000 0.871 32 L CB -0.043 42.055 42.059 0.065 0.000 1.036 32 L HN 0.258 nan 8.230 nan 0.000 0.459 33 L N -0.361 120.916 121.223 0.090 0.000 2.416 33 L HA 0.285 4.625 4.340 0.000 0.000 0.262 33 L C 0.027 176.937 176.870 0.066 0.000 1.093 33 L CA -0.529 54.384 54.840 0.123 0.000 0.801 33 L CB 0.859 42.965 42.059 0.078 0.000 1.191 33 L HN 0.051 nan 8.230 nan 0.000 0.459 34 Q N 1.239 121.074 119.800 0.058 0.000 2.274 34 Q HA 0.142 4.482 4.340 0.000 0.000 0.256 34 Q C -0.157 175.860 176.000 0.030 0.000 0.927 34 Q CA -0.226 55.591 55.803 0.022 0.000 0.939 34 Q CB 0.840 29.579 28.738 0.000 0.000 1.201 34 Q HN 0.558 nan 8.270 nan 0.000 0.426 35 N N 1.980 120.694 118.700 0.023 0.000 2.714 35 N HA -0.136 4.604 4.740 0.000 0.000 0.253 35 N C -2.466 173.073 175.510 0.048 0.000 1.024 35 N CA -0.686 52.382 53.050 0.030 0.000 0.726 35 N CB -0.136 38.365 38.487 0.023 0.000 0.908 35 N HN 0.325 nan 8.380 nan 0.000 0.542 36 P HA 0.138 nan 4.420 nan 0.000 0.271 36 P C -0.674 176.709 177.300 0.139 0.000 1.216 36 P CA 0.428 63.587 63.100 0.098 0.000 0.771 36 P CB 0.713 32.449 31.700 0.060 0.000 0.864 37 K N 2.498 122.996 120.400 0.163 0.000 2.378 37 K HA 0.395 4.715 4.320 0.000 0.000 0.252 37 K C -0.859 175.808 176.600 0.111 0.000 0.931 37 K CA -1.085 55.277 56.287 0.125 0.000 0.794 37 K CB 2.128 34.665 32.500 0.062 0.000 1.181 37 K HN 0.304 nan 8.250 nan 0.000 0.425 38 L N 3.229 124.464 121.223 0.019 0.000 2.325 38 L HA 0.152 4.492 4.340 0.000 0.000 0.284 38 L C 0.989 177.767 176.870 -0.154 0.000 1.089 38 L CA 0.585 55.276 54.840 -0.248 0.000 0.836 38 L CB 0.432 42.335 42.059 -0.261 0.000 1.184 38 L HN 0.801 nan 8.230 nan 0.000 0.444 39 T N 0.716 115.176 114.554 -0.156 0.000 3.060 39 T HA 0.290 4.640 4.350 0.000 0.000 0.249 39 T C 0.520 175.174 174.700 -0.077 0.000 1.079 39 T CA 0.061 62.113 62.100 -0.081 0.000 1.013 39 T CB -0.398 68.445 68.868 -0.042 0.000 0.975 39 T HN 0.563 nan 8.240 nan 0.000 0.518 40 N N 0.545 119.174 118.700 -0.119 0.000 2.710 40 N HA 0.230 4.970 4.740 0.000 0.000 0.257 40 N C -0.398 175.062 175.510 -0.084 0.000 1.140 40 N CA -0.518 52.492 53.050 -0.067 0.000 0.953 40 N CB 1.553 40.031 38.487 -0.016 0.000 1.664 40 N HN 0.269 nan 8.380 nan 0.000 0.497 41 E N 0.795 120.973 120.200 -0.036 0.000 2.679 41 E HA 0.136 4.486 4.350 0.000 0.000 0.221 41 E C -0.584 176.022 176.600 0.009 0.000 0.928 41 E CA -0.443 55.939 56.400 -0.031 0.000 1.296 41 E CB -0.088 29.580 29.700 -0.052 0.000 1.235 41 E HN 0.423 nan 8.360 nan 0.000 0.622 42 N N 2.352 121.076 118.700 0.040 0.000 2.356 42 N HA -0.076 4.664 4.740 0.000 0.000 0.252 42 N C -0.065 175.516 175.510 0.118 0.000 1.241 42 N CA 0.809 53.897 53.050 0.063 0.000 0.861 42 N CB 0.216 38.745 38.487 0.070 0.000 1.075 42 N HN 0.263 nan 8.380 nan 0.000 0.461 43 R N 2.038 122.570 120.500 0.054 0.000 3.946 43 R HA -0.228 4.112 4.340 0.000 0.000 0.329 43 R C 0.952 177.103 176.300 -0.249 0.000 1.209 43 R CA 0.810 56.910 56.100 -0.001 0.000 0.909 43 R CB -2.039 28.392 30.300 0.219 0.000 1.355 43 R HN 1.014 nan 8.270 nan 0.000 0.539 44 G N -0.765 107.931 108.800 -0.174 0.000 2.179 44 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 44 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 44 G C 0.137 174.876 174.900 -0.270 0.000 0.977 44 G CA 0.304 45.258 45.100 -0.243 0.000 0.641 44 G HN 0.334 nan 8.290 nan 0.000 0.533 45 F N 2.068 122.016 119.950 -0.003 0.000 2.652 45 F HA 0.448 4.976 4.527 0.000 0.000 0.352 45 F C 1.365 177.148 175.800 -0.030 0.000 1.259 45 F CA -0.605 57.391 58.000 -0.006 0.000 1.249 45 F CB 0.170 39.177 39.000 0.010 0.000 1.628 45 F HN -0.005 nan 8.300 nan 0.000 0.654 46 L N 3.141 124.415 121.223 0.084 0.000 2.513 46 L HA 0.179 4.519 4.340 0.000 0.000 0.272 46 L C -0.129 176.732 176.870 -0.016 0.000 1.187 46 L CA -0.263 54.565 54.840 -0.020 0.000 0.895 46 L CB 0.093 42.167 42.059 0.025 0.000 1.147 46 L HN 0.132 nan 8.230 nan 0.000 0.483 47 V N 4.115 123.932 119.914 -0.162 0.000 2.531 47 V HA 0.417 4.537 4.120 0.000 0.000 0.301 47 V C -0.760 175.199 176.094 -0.226 0.000 1.034 47 V CA -0.625 61.629 62.300 -0.077 0.000 0.865 47 V CB 1.633 33.444 31.823 -0.021 0.000 0.995 47 V HN 0.399 nan 8.190 nan 0.000 0.424 48 Y N 1.575 121.893 120.300 0.030 0.000 2.468 48 Y HA 0.737 5.287 4.550 0.000 0.000 0.342 48 Y C 0.529 176.439 175.900 0.017 0.000 1.021 48 Y CA -0.677 57.437 58.100 0.023 0.000 1.079 48 Y CB 2.537 41.010 38.460 0.023 0.000 1.226 48 Y HN 0.526 nan 8.280 nan 0.000 0.460 49 T N 1.560 116.215 114.554 0.167 0.000 2.881 49 T HA 0.752 5.102 4.350 0.000 0.000 0.290 49 T C -0.163 174.592 174.700 0.092 0.000 1.000 49 T CA -0.743 61.415 62.100 0.097 0.000 0.978 49 T CB 1.602 70.501 68.868 0.051 0.000 0.997 49 T HN 0.982 nan 8.240 nan 0.000 0.443 50 G N 1.887 110.731 108.800 0.074 0.000 2.650 50 G HA2 0.675 4.635 3.960 0.000 0.000 0.310 50 G HA3 0.675 4.635 3.960 0.000 0.000 0.310 50 G C -1.810 173.128 174.900 0.063 0.000 1.270 50 G CA -0.788 44.352 45.100 0.067 0.000 0.810 50 G HN 0.568 nan 8.290 nan 0.000 0.493 51 K N -0.961 119.480 120.400 0.068 0.000 2.281 51 K HA 0.655 4.975 4.320 0.000 0.000 0.242 51 K C -2.033 174.651 176.600 0.140 0.000 0.971 51 K CA -0.794 55.539 56.287 0.076 0.000 0.834 51 K CB 2.675 35.197 32.500 0.036 0.000 1.181 51 K HN 0.529 nan 8.250 nan 0.000 0.435 52 Y N 1.213 121.500 120.300 -0.022 0.000 2.333 52 Y HA 0.103 4.653 4.550 0.000 0.000 0.319 52 Y C -1.014 174.867 175.900 -0.032 0.000 1.200 52 Y CA -0.671 57.411 58.100 -0.030 0.000 1.084 52 Y CB 1.135 39.573 38.460 -0.035 0.000 1.268 52 Y HN 0.758 nan 8.280 nan 0.000 0.422 53 N N 3.965 122.519 118.700 -0.242 0.000 2.727 53 N HA -0.186 4.554 4.740 0.000 0.000 0.249 53 N C 0.790 176.283 175.510 -0.028 0.000 1.048 53 N CA 1.990 54.967 53.050 -0.122 0.000 0.714 53 N CB -1.132 37.361 38.487 0.010 0.000 0.959 53 N HN 1.522 nan 8.380 nan 0.000 0.544 54 G N -1.626 107.153 108.800 -0.035 0.000 2.168 54 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 54 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 54 G C -0.106 174.799 174.900 0.008 0.000 0.997 54 G CA 0.884 45.975 45.100 -0.014 0.000 0.708 54 G HN 0.604 nan 8.290 nan 0.000 0.520 55 E N -0.410 119.810 120.200 0.034 0.000 2.288 55 E HA 0.687 5.037 4.350 0.000 0.000 0.268 55 E C -0.023 176.602 176.600 0.043 0.000 0.885 55 E CA -0.341 56.080 56.400 0.035 0.000 0.767 55 E CB 1.235 30.961 29.700 0.042 0.000 1.220 55 E HN 0.057 nan 8.360 nan 0.000 0.427 56 T N 1.605 116.172 114.554 0.021 0.000 2.817 56 T HA 0.557 4.907 4.350 0.000 0.000 0.293 56 T C -0.715 173.991 174.700 0.010 0.000 0.964 56 T CA -0.390 61.721 62.100 0.019 0.000 1.085 56 T CB 0.516 69.388 68.868 0.006 0.000 0.921 56 T HN 0.200 nan 8.240 nan 0.000 0.502 57 V N 2.293 122.218 119.914 0.018 0.000 2.971 57 V HA 0.586 4.706 4.120 0.000 0.000 0.309 57 V C -0.373 175.728 176.094 0.011 0.000 1.130 57 V CA -0.926 61.371 62.300 -0.004 0.000 0.964 57 V CB 2.682 34.494 31.823 -0.019 0.000 1.029 57 V HN 0.884 nan 8.190 nan 0.000 0.427 58 S N 2.847 118.549 115.700 0.003 0.000 2.568 58 S HA 0.772 5.242 4.470 0.000 0.000 0.302 58 S C -0.760 173.873 174.600 0.054 0.000 1.082 58 S CA -0.518 57.706 58.200 0.039 0.000 1.009 58 S CB 1.641 64.857 63.200 0.028 0.000 1.069 58 S HN 0.536 nan 8.310 nan 0.000 0.500 59 I N 2.166 122.800 120.570 0.107 0.000 2.410 59 I HA 0.587 4.757 4.170 0.000 0.000 0.286 59 I C -0.210 176.004 176.117 0.162 0.000 1.009 59 I CA -0.489 60.883 61.300 0.120 0.000 1.111 59 I CB 1.431 39.499 38.000 0.113 0.000 1.262 59 I HN 0.657 nan 8.210 nan 0.000 0.443 60 A N 4.217 127.117 122.820 0.134 0.000 2.374 60 A HA 0.806 5.126 4.320 0.000 0.000 0.317 60 A C -0.298 177.357 177.584 0.117 0.000 1.094 60 A CA -0.515 51.597 52.037 0.126 0.000 0.765 60 A CB 1.355 20.416 19.000 0.101 0.000 1.268 60 A HN 0.564 nan 8.150 nan 0.000 0.438 61 T N 1.457 116.093 114.554 0.137 0.000 2.817 61 T HA 0.418 4.768 4.350 0.000 0.000 0.293 61 T C 0.578 175.423 174.700 0.241 0.000 0.964 61 T CA 0.296 62.469 62.100 0.121 0.000 1.085 61 T CB 0.412 69.376 68.868 0.159 0.000 0.921 61 T HN 0.839 nan 8.240 nan 0.000 0.502 62 H N 0.292 119.473 119.070 0.185 0.000 2.893 62 H HA 0.546 5.102 4.556 0.000 0.000 0.270 62 H C 0.999 176.483 175.328 0.261 0.000 1.095 62 H CA -0.242 55.891 56.048 0.140 0.000 1.186 62 H CB -0.257 29.491 29.762 -0.022 0.000 1.562 62 H HN 0.943 nan 8.280 nan 0.000 0.536 63 G N 0.798 109.778 108.800 0.300 0.000 2.698 63 G HA2 -0.265 3.695 3.960 0.000 0.000 0.233 63 G HA3 -0.265 3.695 3.960 0.000 0.000 0.233 63 G C -0.502 174.537 174.900 0.231 0.000 1.352 63 G CA -0.149 45.085 45.100 0.224 0.000 0.879 63 G HN 0.408 nan 8.290 nan 0.000 0.567 64 I N 1.895 122.540 120.570 0.126 0.000 2.377 64 I HA 0.604 4.774 4.170 0.000 0.000 0.293 64 I C 0.887 177.040 176.117 0.058 0.000 0.987 64 I CA 0.445 61.796 61.300 0.084 0.000 1.185 64 I CB 1.007 39.014 38.000 0.012 0.000 1.341 64 I HN 2.051 nan 8.210 nan 0.000 0.455 65 G N 3.665 112.480 108.800 0.025 0.000 2.663 65 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 65 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 65 G C 0.496 175.352 174.900 -0.073 0.000 1.246 65 G CA -0.441 44.648 45.100 -0.019 0.000 0.795 65 G HN 0.934 nan 8.290 nan 0.000 0.627 66 G N 0.442 109.181 108.800 -0.101 0.000 2.459 66 G HA2 0.037 3.997 3.960 0.000 0.000 0.217 66 G HA3 0.037 3.997 3.960 0.000 0.000 0.217 66 G C 0.154 174.964 174.900 -0.150 0.000 1.183 66 G CA 2.090 47.089 45.100 -0.168 0.000 0.776 66 G HN 0.699 nan 8.290 nan 0.000 0.552 67 P HA -0.104 nan 4.420 nan 0.000 0.216 67 P C 2.300 179.555 177.300 -0.075 0.000 1.153 67 P CA 1.829 64.888 63.100 -0.068 0.000 0.858 67 P CB -0.063 31.620 31.700 -0.030 0.000 0.789 68 S N -1.228 114.447 115.700 -0.042 0.000 2.345 68 S HA -0.117 4.353 4.470 0.000 0.000 0.220 68 S C 1.869 176.404 174.600 -0.108 0.000 1.031 68 S CA 0.804 58.997 58.200 -0.012 0.000 0.996 68 S CB -0.983 62.295 63.200 0.129 0.000 0.882 68 S HN -0.015 nan 8.310 nan 0.000 0.445 69 I N 1.165 121.654 120.570 -0.135 0.000 2.361 69 I HA -0.132 4.038 4.170 0.000 0.000 0.251 69 I C 2.363 178.320 176.117 -0.266 0.000 1.133 69 I CA 1.196 62.346 61.300 -0.250 0.000 1.413 69 I CB -0.466 37.256 38.000 -0.464 0.000 1.073 69 I HN 0.405 nan 8.210 nan 0.000 0.424 70 A N 1.056 123.748 122.820 -0.214 0.000 1.908 70 A HA -0.215 4.105 4.320 0.000 0.000 0.218 70 A C 2.213 179.716 177.584 -0.135 0.000 1.181 70 A CA 1.772 53.715 52.037 -0.157 0.000 0.627 70 A CB -0.853 18.102 19.000 -0.076 0.000 0.818 70 A HN 0.513 nan 8.150 nan 0.000 0.445 71 I N -0.569 119.883 120.570 -0.197 0.000 2.179 71 I HA -0.214 3.956 4.170 0.000 0.000 0.242 71 I C 2.376 178.290 176.117 -0.337 0.000 1.088 71 I CA 1.176 62.305 61.300 -0.285 0.000 1.357 71 I CB -0.276 37.429 38.000 -0.493 0.000 1.051 71 I HN 0.166 nan 8.210 nan 0.000 0.409 72 V N 1.065 120.729 119.914 -0.416 0.000 2.295 72 V HA -0.281 3.839 4.120 0.000 0.000 0.246 72 V C 2.367 178.266 176.094 -0.325 0.000 1.049 72 V CA 1.743 63.791 62.300 -0.420 0.000 1.024 72 V CB -0.532 31.034 31.823 -0.427 0.000 0.648 72 V HN 0.354 nan 8.190 nan 0.000 0.447 73 L N -0.527 120.465 121.223 -0.385 0.000 2.017 73 L HA -0.152 4.188 4.340 0.000 0.000 0.208 73 L C 2.744 179.350 176.870 -0.441 0.000 1.073 73 L CA 1.514 55.979 54.840 -0.624 0.000 0.745 73 L CB -0.739 40.887 42.059 -0.720 0.000 0.894 73 L HN 0.332 nan 8.230 nan 0.000 0.432 74 E N 0.346 120.472 120.200 -0.122 0.000 2.058 74 E HA -0.241 4.109 4.350 0.000 0.000 0.194 74 E C 2.056 178.665 176.600 0.015 0.000 0.997 74 E CA 1.457 57.911 56.400 0.090 0.000 0.801 74 E CB -0.136 29.641 29.700 0.129 0.000 0.746 74 E HN 0.606 nan 8.360 nan 0.000 0.450 75 E N 0.517 120.683 120.200 -0.056 0.000 2.107 75 E HA -0.088 4.262 4.350 0.000 0.000 0.191 75 E C 2.406 178.984 176.600 -0.036 0.000 0.982 75 E CA 0.409 56.791 56.400 -0.031 0.000 0.809 75 E CB -0.086 29.590 29.700 -0.041 0.000 0.756 75 E HN 0.212 nan 8.360 nan 0.000 0.459 76 L N 0.794 121.973 121.223 -0.074 0.000 2.046 76 L HA -0.165 4.175 4.340 0.000 0.000 0.208 76 L C 2.626 179.487 176.870 -0.015 0.000 1.077 76 L CA 0.990 55.817 54.840 -0.022 0.000 0.747 76 L CB -0.475 41.614 42.059 0.050 0.000 0.896 76 L HN 0.130 nan 8.230 nan 0.000 0.432 77 A N -0.264 122.524 122.820 -0.055 0.000 1.933 77 A HA -0.220 4.100 4.320 0.000 0.000 0.218 77 A C 2.264 179.883 177.584 0.057 0.000 1.175 77 A CA 1.665 53.681 52.037 -0.036 0.000 0.628 77 A CB -0.466 18.512 19.000 -0.036 0.000 0.814 77 A HN 0.366 nan 8.150 nan 0.000 0.444 78 M N -0.765 118.872 119.600 0.063 0.000 2.296 78 M HA 0.011 4.491 4.480 0.000 0.000 0.265 78 M C 1.268 177.589 176.300 0.036 0.000 1.064 78 M CA 0.997 56.336 55.300 0.065 0.000 1.109 78 M CB -0.221 32.415 32.600 0.060 0.000 1.396 78 M HN 0.307 nan 8.290 nan 0.000 0.430 79 L N -1.046 120.186 121.223 0.015 0.000 2.592 79 L HA 0.229 4.569 4.340 0.000 0.000 0.227 79 L C 1.334 178.200 176.870 -0.008 0.000 1.127 79 L CA 0.276 55.118 54.840 0.004 0.000 0.884 79 L CB -0.063 41.994 42.059 -0.002 0.000 1.065 79 L HN 0.570 nan 8.230 nan 0.000 0.457 80 G N -0.548 108.246 108.800 -0.011 0.000 2.336 80 G HA2 -0.173 3.787 3.960 0.000 0.000 0.194 80 G HA3 -0.173 3.787 3.960 0.000 0.000 0.194 80 G C 0.389 175.238 174.900 -0.084 0.000 0.999 80 G CA -0.215 44.868 45.100 -0.029 0.000 0.669 80 G HN 0.362 nan 8.290 nan 0.000 0.482 81 A N 0.884 123.623 122.820 -0.135 0.000 2.425 81 A HA 0.622 4.942 4.320 0.000 0.000 0.249 81 A C 1.016 178.333 177.584 -0.445 0.000 1.084 81 A CA 0.935 52.775 52.037 -0.328 0.000 0.781 81 A CB -0.002 18.777 19.000 -0.369 0.000 1.019 81 A HN 1.106 nan 8.150 nan 0.000 0.490 82 N N 0.211 118.567 118.700 -0.573 0.000 1.986 82 N HA 0.136 4.876 4.740 0.000 0.000 0.227 82 N C -1.140 174.141 175.510 -0.383 0.000 1.387 82 N CA -0.092 52.741 53.050 -0.362 0.000 0.810 82 N CB 0.803 39.271 38.487 -0.033 0.000 1.140 82 N HN 0.275 nan 8.380 nan 0.000 0.504 83 V N 1.886 121.389 119.914 -0.685 0.000 2.483 83 V HA 0.528 4.648 4.120 0.000 0.000 0.297 83 V C -1.532 174.189 176.094 -0.623 0.000 1.027 83 V CA -0.474 61.583 62.300 -0.405 0.000 0.855 83 V CB 0.999 32.696 31.823 -0.209 0.000 0.995 83 V HN 0.091 nan 8.190 nan 0.000 0.424 84 F N 4.901 124.848 119.950 -0.005 0.000 2.539 84 F HA 0.664 5.191 4.527 0.000 0.000 0.318 84 F C -0.116 175.712 175.800 0.046 0.000 1.135 84 F CA -0.630 57.365 58.000 -0.009 0.000 0.915 84 F CB 1.880 40.855 39.000 -0.042 0.000 1.176 84 F HN 0.214 nan 8.300 nan 0.000 0.440 85 I N 3.451 124.152 120.570 0.218 0.000 2.411 85 I HA 0.373 4.543 4.170 0.000 0.000 0.284 85 I C -0.233 176.004 176.117 0.200 0.000 1.012 85 I CA -0.713 60.694 61.300 0.179 0.000 1.119 85 I CB 1.800 39.858 38.000 0.098 0.000 1.261 85 I HN 0.594 nan 8.210 nan 0.000 0.448 86 R N 5.601 126.227 120.500 0.210 0.000 2.390 86 R HA 0.231 4.571 4.340 0.000 0.000 0.291 86 R C -1.662 174.809 176.300 0.285 0.000 1.070 86 R CA -0.163 56.069 56.100 0.219 0.000 1.014 86 R CB 0.796 31.174 30.300 0.129 0.000 1.007 86 R HN 0.512 nan 8.270 nan 0.000 0.466 87 Y N 4.026 124.400 120.300 0.123 0.000 2.426 87 Y HA 0.505 5.055 4.550 0.000 0.000 0.325 87 Y C -0.542 175.422 175.900 0.107 0.000 0.989 87 Y CA -0.582 57.587 58.100 0.114 0.000 1.284 87 Y CB 1.236 39.757 38.460 0.101 0.000 1.104 87 Y HN 0.801 nan 8.280 nan 0.000 0.481 88 G N 2.016 110.771 108.800 -0.074 0.000 3.222 88 G HA2 0.601 4.561 3.960 0.000 0.000 0.263 88 G HA3 0.601 4.561 3.960 0.000 0.000 0.263 88 G C -0.909 173.890 174.900 -0.168 0.000 1.312 88 G CA -0.573 44.454 45.100 -0.121 0.000 0.934 88 G HN 0.557 nan 8.290 nan 0.000 0.577 89 T N -3.164 111.339 114.554 -0.085 0.000 2.932 89 T HA 0.737 5.087 4.350 0.000 0.000 0.289 89 T C -0.475 174.218 174.700 -0.011 0.000 1.039 89 T CA -0.582 61.483 62.100 -0.058 0.000 1.024 89 T CB 2.037 70.876 68.868 -0.049 0.000 1.090 89 T HN 0.875 nan 8.240 nan 0.000 0.496 90 T N -0.753 113.800 114.554 -0.002 0.000 2.802 90 T HA 0.656 5.006 4.350 0.000 0.000 0.311 90 T C -0.791 173.911 174.700 0.002 0.000 1.405 90 T CA -0.387 61.719 62.100 0.010 0.000 1.016 90 T CB 1.343 70.218 68.868 0.011 0.000 1.352 90 T HN 1.190 nan 8.240 nan 0.000 0.498 91 G N 1.383 110.184 108.800 0.001 0.000 2.370 91 G HA2 0.644 4.604 3.960 0.000 0.000 0.317 91 G HA3 0.644 4.604 3.960 0.000 0.000 0.317 91 G C 0.044 174.925 174.900 -0.032 0.000 1.162 91 G CA -0.158 44.931 45.100 -0.018 0.000 0.922 91 G HN 0.988 nan 8.290 nan 0.000 0.454 92 A N 2.344 125.123 122.820 -0.068 0.000 2.462 92 A HA 0.435 4.755 4.320 0.000 0.000 0.243 92 A C 1.024 178.544 177.584 -0.106 0.000 1.076 92 A CA -0.264 51.703 52.037 -0.115 0.000 0.773 92 A CB 0.378 19.265 19.000 -0.188 0.000 1.010 92 A HN 0.743 nan 8.150 nan 0.000 0.493 93 L N 2.262 123.417 121.223 -0.113 0.000 2.640 93 L HA 0.155 4.495 4.340 0.000 0.000 0.230 93 L C -0.062 176.724 176.870 -0.141 0.000 1.123 93 L CA 0.069 54.860 54.840 -0.082 0.000 0.900 93 L CB -0.081 41.959 42.059 -0.031 0.000 1.146 93 L HN 0.647 nan 8.230 nan 0.000 0.484 94 V N -4.526 115.230 119.914 -0.263 0.000 2.823 94 V HA 0.447 4.567 4.120 0.000 0.000 0.312 94 V C -1.987 173.849 176.094 -0.429 0.000 1.072 94 V CA -1.597 60.480 62.300 -0.372 0.000 0.937 94 V CB 1.631 33.077 31.823 -0.628 0.000 1.013 94 V HN -0.184 nan 8.190 nan 0.000 0.430 95 P HA -0.100 nan 4.420 nan 0.000 0.225 95 P C 1.161 178.358 177.300 -0.172 0.000 1.156 95 P CA 1.319 64.305 63.100 -0.190 0.000 0.787 95 P CB -0.072 31.582 31.700 -0.076 0.000 0.802 96 Y N -0.871 119.367 120.300 -0.105 0.000 2.583 96 Y HA 0.296 4.846 4.550 0.000 0.000 0.293 96 Y C 0.999 176.813 175.900 -0.144 0.000 1.157 96 Y CA -0.952 57.094 58.100 -0.091 0.000 1.315 96 Y CB -1.308 37.119 38.460 -0.056 0.000 1.021 96 Y HN -0.222 nan 8.280 nan 0.000 0.536 97 I N 2.956 123.258 120.570 -0.447 0.000 2.342 97 I HA 0.137 4.307 4.170 0.000 0.000 0.291 97 I C -0.420 175.603 176.117 -0.157 0.000 1.010 97 I CA -0.466 60.589 61.300 -0.409 0.000 1.308 97 I CB 0.598 38.182 38.000 -0.694 0.000 1.400 97 I HN 0.180 nan 8.210 nan 0.000 0.488 98 N N 6.564 125.261 118.700 -0.006 0.000 2.495 98 N HA 0.442 5.182 4.740 0.000 0.000 0.280 98 N C -0.419 175.079 175.510 -0.020 0.000 1.168 98 N CA -0.654 52.393 53.050 -0.006 0.000 0.978 98 N CB 1.524 40.036 38.487 0.042 0.000 1.191 98 N HN 0.392 nan 8.380 nan 0.000 0.497 99 L N 0.473 121.676 121.223 -0.034 0.000 2.490 99 L HA 0.133 4.473 4.340 0.000 0.000 0.274 99 L C 1.629 178.474 176.870 -0.041 0.000 1.201 99 L CA 0.325 55.143 54.840 -0.036 0.000 0.869 99 L CB -0.032 42.016 42.059 -0.019 0.000 1.123 99 L HN 0.908 nan 8.230 nan 0.000 0.484 100 G N 1.458 110.208 108.800 -0.084 0.000 2.217 100 G HA2 -0.206 3.754 3.960 0.000 0.000 0.246 100 G HA3 -0.206 3.754 3.960 0.000 0.000 0.246 100 G C 0.253 174.950 174.900 -0.337 0.000 0.990 100 G CA -0.136 44.878 45.100 -0.145 0.000 0.627 100 G HN 0.638 nan 8.290 nan 0.000 0.522 101 E N -0.642 119.425 120.200 -0.223 0.000 2.351 101 E HA 0.590 4.940 4.350 0.000 0.000 0.255 101 E C -0.458 175.944 176.600 -0.331 0.000 1.188 101 E CA -0.485 55.789 56.400 -0.210 0.000 0.940 101 E CB 0.559 30.357 29.700 0.162 0.000 1.094 101 E HN 0.393 nan 8.360 nan 0.000 0.474 102 Y N -0.457 120.019 120.300 0.294 0.000 2.549 102 Y HA 0.515 5.065 4.550 0.000 0.000 0.339 102 Y C 0.008 176.062 175.900 0.257 0.000 1.053 102 Y CA -0.867 57.382 58.100 0.248 0.000 1.105 102 Y CB 1.205 39.806 38.460 0.236 0.000 1.258 102 Y HN 0.214 nan 8.280 nan 0.000 0.478 103 I N 3.242 124.001 120.570 0.314 0.000 2.447 103 I HA 0.355 4.525 4.170 0.000 0.000 0.287 103 I C -1.030 175.163 176.117 0.127 0.000 1.023 103 I CA -0.529 60.917 61.300 0.243 0.000 1.083 103 I CB 1.528 39.633 38.000 0.174 0.000 1.245 103 I HN 0.453 nan 8.210 nan 0.000 0.434 104 I N 6.875 127.497 120.570 0.086 0.000 2.304 104 I HA 0.224 4.394 4.170 0.000 0.000 0.291 104 I C -0.065 176.093 176.117 0.067 0.000 1.018 104 I CA -0.726 60.559 61.300 -0.025 0.000 1.260 104 I CB 1.413 39.314 38.000 -0.165 0.000 1.390 104 I HN 0.193 nan 8.210 nan 0.000 0.475 105 V N 5.638 125.614 119.914 0.103 0.000 2.508 105 V HA 0.068 4.188 4.120 0.000 0.000 0.281 105 V C 1.243 177.398 176.094 0.101 0.000 1.041 105 V CA 0.053 62.451 62.300 0.164 0.000 1.016 105 V CB 1.006 33.009 31.823 0.299 0.000 0.984 105 V HN 0.919 nan 8.190 nan 0.000 0.478 106 T N 0.188 114.795 114.554 0.089 0.000 3.044 106 T HA 0.524 4.874 4.350 0.000 0.000 0.260 106 T C 0.566 175.269 174.700 0.005 0.000 1.019 106 T CA 0.345 62.455 62.100 0.017 0.000 0.921 106 T CB 0.473 69.371 68.868 0.051 0.000 1.053 106 T HN 1.170 nan 8.240 nan 0.000 0.533 107 G N -0.062 108.808 108.800 0.118 0.000 2.387 107 G HA2 0.583 4.543 3.960 0.000 0.000 0.294 107 G HA3 0.583 4.543 3.960 0.000 0.000 0.294 107 G C -2.014 173.080 174.900 0.323 0.000 1.509 107 G CA -0.386 44.820 45.100 0.177 0.000 0.806 107 G HN 0.619 nan 8.290 nan 0.000 0.546 108 A N 0.374 123.413 122.820 0.364 0.000 2.359 108 A HA 0.871 5.191 4.320 0.000 0.000 0.303 108 A C 0.095 177.857 177.584 0.295 0.000 1.066 108 A CA -0.345 51.864 52.037 0.286 0.000 0.730 108 A CB 1.595 20.727 19.000 0.219 0.000 1.211 108 A HN 1.208 nan 8.150 nan 0.000 0.439 109 S N 0.757 116.606 115.700 0.248 0.000 2.632 109 S HA 0.799 5.269 4.470 0.000 0.000 0.271 109 S C -0.754 174.040 174.600 0.322 0.000 1.260 109 S CA -0.081 58.288 58.200 0.282 0.000 1.010 109 S CB 0.614 64.016 63.200 0.336 0.000 0.965 109 S HN 1.030 nan 8.310 nan 0.000 0.534 110 Y N -1.136 119.245 120.300 0.135 0.000 2.677 110 Y HA 0.521 5.071 4.550 0.000 0.000 0.334 110 Y C -1.234 174.762 175.900 0.160 0.000 1.196 110 Y CA -1.352 56.776 58.100 0.047 0.000 1.059 110 Y CB 0.475 38.763 38.460 -0.285 0.000 1.315 110 Y HN 0.393 nan 8.280 nan 0.000 0.455 111 N N 2.184 121.075 118.700 0.320 0.000 2.479 111 N HA 0.244 4.984 4.740 0.000 0.000 0.285 111 N C -0.819 174.809 175.510 0.196 0.000 1.075 111 N CA -0.538 52.650 53.050 0.230 0.000 0.967 111 N CB 1.588 40.276 38.487 0.334 0.000 1.137 111 N HN 0.749 nan 8.380 nan 0.000 0.472 112 Q N 0.179 120.037 119.800 0.098 0.000 2.492 112 Q HA 0.468 4.808 4.340 0.000 0.000 0.238 112 Q C 0.688 176.842 176.000 0.255 0.000 1.045 112 Q CA 0.216 56.123 55.803 0.173 0.000 0.934 112 Q CB 0.542 29.338 28.738 0.096 0.000 1.276 112 Q HN 0.833 nan 8.270 nan 0.000 0.521 113 G N -1.204 107.791 108.800 0.325 0.000 2.316 113 G HA2 0.182 4.142 3.960 0.000 0.000 0.349 113 G HA3 0.182 4.142 3.960 0.000 0.000 0.349 113 G C 0.301 175.414 174.900 0.353 0.000 1.274 113 G CA -0.177 45.087 45.100 0.274 0.000 1.018 113 G HN 0.956 nan 8.290 nan 0.000 0.486 114 G N -0.203 108.744 108.800 0.244 0.000 3.152 114 G HA2 -0.282 3.678 3.960 0.000 0.000 0.407 114 G HA3 -0.282 3.678 3.960 0.000 0.000 0.407 114 G C 1.841 176.855 174.900 0.189 0.000 0.933 114 G CA 2.529 47.750 45.100 0.203 0.000 0.773 114 G HN 1.901 nan 8.290 nan 0.000 1.074 115 L N -0.493 120.766 121.223 0.061 0.000 2.021 115 L HA -0.132 4.208 4.340 0.000 0.000 0.215 115 L C 2.934 179.784 176.870 -0.034 0.000 1.074 115 L CA 2.757 57.556 54.840 -0.068 0.000 0.760 115 L CB -0.369 41.516 42.059 -0.292 0.000 0.889 115 L HN 0.454 nan 8.230 nan 0.000 0.433 116 F N -1.644 118.402 119.950 0.161 0.000 2.171 116 F HA -0.257 4.270 4.527 0.000 0.000 0.300 116 F C 2.364 178.289 175.800 0.208 0.000 1.090 116 F CA 1.687 59.779 58.000 0.154 0.000 1.293 116 F CB -0.847 38.240 39.000 0.145 0.000 1.013 116 F HN 0.158 nan 8.300 nan 0.000 0.486 117 Y N 1.193 121.654 120.300 0.268 0.000 2.200 117 Y HA -0.216 4.334 4.550 0.000 0.000 0.290 117 Y C 2.353 178.315 175.900 0.103 0.000 1.137 117 Y CA 1.551 59.753 58.100 0.171 0.000 1.163 117 Y CB -0.755 37.787 38.460 0.136 0.000 0.988 117 Y HN 0.095 nan 8.280 nan 0.000 0.518 118 Q N -1.509 118.267 119.800 -0.040 0.000 2.124 118 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 118 Q C 1.866 177.729 176.000 -0.227 0.000 0.977 118 Q CA 1.899 57.569 55.803 -0.222 0.000 0.850 118 Q CB -0.275 28.358 28.738 -0.175 0.000 0.901 118 Q HN 0.569 nan 8.270 nan 0.000 0.429 119 Y N -0.250 119.980 120.300 -0.115 0.000 2.269 119 Y HA -0.032 4.518 4.550 0.000 0.000 0.294 119 Y C 1.827 177.679 175.900 -0.079 0.000 1.120 119 Y CA 0.783 58.821 58.100 -0.104 0.000 1.159 119 Y CB 0.271 38.662 38.460 -0.114 0.000 1.024 119 Y HN 0.013 nan 8.280 nan 0.000 0.532 120 L N -1.201 120.102 121.223 0.132 0.000 2.446 120 L HA 0.029 4.369 4.340 0.000 0.000 0.219 120 L C 0.905 177.784 176.870 0.014 0.000 1.116 120 L CA 0.387 55.282 54.840 0.092 0.000 0.844 120 L CB 0.002 42.158 42.059 0.161 0.000 0.970 120 L HN 0.105 nan 8.230 nan 0.000 0.457 121 R N 0.246 120.677 120.500 -0.114 0.000 3.840 121 R HA -0.159 4.181 4.340 0.000 0.000 0.464 121 R C -0.418 175.840 176.300 -0.071 0.000 0.986 121 R CA 1.362 57.327 56.100 -0.224 0.000 1.305 121 R CB -2.062 28.173 30.300 -0.109 0.000 1.950 121 R HN 0.712 nan 8.270 nan 0.000 0.526 122 D N -1.940 118.538 120.400 0.131 0.000 2.779 122 D HA 0.146 4.786 4.640 0.000 0.000 0.331 122 D C -0.275 176.233 176.300 0.345 0.000 1.331 122 D CA -0.738 53.447 54.000 0.309 0.000 0.866 122 D CB -0.243 40.663 40.800 0.176 0.000 1.409 122 D HN -0.166 nan 8.370 nan 0.000 0.486 123 N N -0.489 118.364 118.700 0.255 0.000 2.320 123 N HA 0.375 5.115 4.740 0.000 0.000 0.237 123 N C -0.049 175.547 175.510 0.143 0.000 1.129 123 N CA -0.136 53.036 53.050 0.204 0.000 0.854 123 N CB 0.675 39.237 38.487 0.125 0.000 1.083 123 N HN 0.557 nan 8.380 nan 0.000 0.504 124 A N 0.246 123.150 122.820 0.140 0.000 2.483 124 A HA 0.116 4.436 4.320 0.000 0.000 0.238 124 A C 0.476 178.130 177.584 0.116 0.000 1.070 124 A CA -0.061 52.037 52.037 0.103 0.000 0.770 124 A CB 0.262 19.318 19.000 0.094 0.000 1.008 124 A HN 0.423 nan 8.150 nan 0.000 0.497 125 C N 3.613 122.954 119.300 0.068 0.000 2.210 125 C HA 0.362 4.822 4.460 0.000 0.000 0.377 125 C C 0.615 175.673 174.990 0.114 0.000 1.037 125 C CA -0.673 58.380 59.018 0.059 0.000 1.405 125 C CB -2.021 25.692 27.740 -0.044 0.000 1.802 125 C HN 0.553 nan 8.230 nan 0.000 0.495 126 V N 3.590 123.616 119.914 0.186 0.000 2.637 126 V HA 0.256 4.377 4.120 0.000 0.000 0.296 126 V C 1.009 177.208 176.094 0.176 0.000 1.046 126 V CA -0.127 62.265 62.300 0.152 0.000 1.066 126 V CB 0.713 32.623 31.823 0.144 0.000 0.968 126 V HN 0.884 nan 8.190 nan 0.000 0.483 127 A N 4.129 127.021 122.820 0.121 0.000 2.505 127 A HA 0.240 4.560 4.320 0.000 0.000 0.271 127 A C 0.771 178.440 177.584 0.142 0.000 1.112 127 A CA 0.351 52.460 52.037 0.121 0.000 0.781 127 A CB -0.031 19.012 19.000 0.072 0.000 1.059 127 A HN 0.830 nan 8.150 nan 0.000 0.508 128 S N 2.982 118.807 115.700 0.209 0.000 2.835 128 S HA 0.478 4.948 4.470 0.000 0.000 0.286 128 S C 0.330 175.070 174.600 0.232 0.000 1.194 128 S CA 0.065 58.415 58.200 0.250 0.000 1.031 128 S CB -0.717 62.652 63.200 0.281 0.000 1.216 128 S HN 1.053 nan 8.310 nan 0.000 0.502 129 T N 2.547 117.118 114.554 0.027 0.000 2.907 129 T HA 0.726 5.076 4.350 0.000 0.000 0.292 129 T C -3.077 171.259 174.700 -0.608 0.000 1.043 129 T CA -2.048 59.885 62.100 -0.277 0.000 1.003 129 T CB 1.929 70.730 68.868 -0.111 0.000 1.084 129 T HN 0.302 nan 8.240 nan 0.000 0.483 130 P HA 0.309 nan 4.420 nan 0.000 0.282 130 P C -0.758 176.408 177.300 -0.223 0.000 1.287 130 P CA -0.336 62.326 63.100 -0.730 0.000 0.792 130 P CB 0.500 31.744 31.700 -0.759 0.000 1.163 131 D N -0.709 119.647 120.400 -0.073 0.000 2.417 131 D HA -0.017 4.623 4.640 0.000 0.000 0.250 131 D C 1.005 177.328 176.300 0.039 0.000 1.166 131 D CA -0.074 53.941 54.000 0.024 0.000 0.881 131 D CB -0.105 40.728 40.800 0.056 0.000 1.164 131 D HN 0.226 nan 8.370 nan 0.000 0.467 132 F N 3.359 123.279 119.950 -0.051 0.000 2.069 132 F HA -0.179 4.348 4.527 0.000 0.000 0.298 132 F C 1.836 177.620 175.800 -0.026 0.000 1.113 132 F CA 1.633 59.608 58.000 -0.041 0.000 1.214 132 F CB 0.072 39.055 39.000 -0.029 0.000 0.978 132 F HN 0.535 nan 8.300 nan 0.000 0.474 133 E N 0.148 120.380 120.200 0.053 0.000 2.051 133 E HA -0.259 4.091 4.350 0.000 0.000 0.192 133 E C 2.068 178.599 176.600 -0.115 0.000 0.991 133 E CA 1.482 57.847 56.400 -0.059 0.000 0.799 133 E CB -0.533 29.206 29.700 0.065 0.000 0.748 133 E HN 0.373 nan 8.360 nan 0.000 0.449 134 L N 1.106 122.297 121.223 -0.054 0.000 2.079 134 L HA -0.165 4.175 4.340 0.000 0.000 0.210 134 L C 2.209 179.027 176.870 -0.087 0.000 1.081 134 L CA 1.845 56.656 54.840 -0.048 0.000 0.752 134 L CB -0.567 41.490 42.059 -0.003 0.000 0.896 134 L HN 0.067 nan 8.230 nan 0.000 0.433 135 T N -0.484 113.991 114.554 -0.132 0.000 2.777 135 T HA -0.113 4.237 4.350 0.000 0.000 0.266 135 T C 1.731 176.307 174.700 -0.206 0.000 1.040 135 T CA 1.355 63.361 62.100 -0.156 0.000 1.141 135 T CB -0.280 68.485 68.868 -0.171 0.000 0.868 135 T HN 0.344 nan 8.240 nan 0.000 0.444 136 N N 1.071 119.592 118.700 -0.298 0.000 2.244 136 N HA -0.006 4.734 4.740 0.000 0.000 0.183 136 N C 1.824 177.234 175.510 -0.167 0.000 1.016 136 N CA 0.868 53.752 53.050 -0.278 0.000 0.866 136 N CB -0.087 38.164 38.487 -0.394 0.000 0.980 136 N HN 0.439 nan 8.380 nan 0.000 0.430 137 K N 0.620 120.941 120.400 -0.132 0.000 2.097 137 K HA -0.005 4.315 4.320 0.000 0.000 0.206 137 K C 2.074 178.635 176.600 -0.064 0.000 1.049 137 K CA 0.564 56.803 56.287 -0.080 0.000 0.933 137 K CB -0.075 32.390 32.500 -0.057 0.000 0.717 137 K HN 0.127 nan 8.250 nan 0.000 0.442 138 L N 0.533 121.712 121.223 -0.074 0.000 2.017 138 L HA -0.205 4.135 4.340 0.000 0.000 0.208 138 L C 2.288 179.110 176.870 -0.080 0.000 1.073 138 L CA 0.974 55.792 54.840 -0.036 0.000 0.745 138 L CB -0.412 41.589 42.059 -0.097 0.000 0.894 138 L HN -0.008 nan 8.230 nan 0.000 0.432 139 V N -0.713 119.079 119.914 -0.204 0.000 2.332 139 V HA -0.309 3.811 4.120 0.000 0.000 0.248 139 V C 2.512 178.500 176.094 -0.177 0.000 1.055 139 V CA 2.342 64.448 62.300 -0.323 0.000 1.038 139 V CB -0.831 30.869 31.823 -0.206 0.000 0.651 139 V HN 0.492 nan 8.190 nan 0.000 0.450 140 T N -0.366 114.135 114.554 -0.088 0.000 2.708 140 T HA -0.167 4.183 4.350 0.000 0.000 0.266 140 T C 2.155 176.837 174.700 -0.031 0.000 1.037 140 T CA 1.873 63.949 62.100 -0.041 0.000 1.146 140 T CB -0.247 68.599 68.868 -0.038 0.000 0.865 140 T HN 0.503 nan 8.240 nan 0.000 0.435 141 S N 0.811 116.493 115.700 -0.029 0.000 2.368 141 S HA -0.001 4.469 4.470 0.000 0.000 0.225 141 S C 1.657 176.180 174.600 -0.128 0.000 1.030 141 S CA 0.923 59.084 58.200 -0.066 0.000 0.999 141 S CB -0.430 62.727 63.200 -0.073 0.000 0.844 141 S HN 0.387 nan 8.310 nan 0.000 0.459 142 F N 1.323 121.130 119.950 -0.238 0.000 2.259 142 F HA 0.017 4.544 4.527 0.000 0.000 0.298 142 F C 2.763 178.512 175.800 -0.085 0.000 1.088 142 F CA 0.733 58.586 58.000 -0.245 0.000 1.358 142 F CB -0.539 38.190 39.000 -0.451 0.000 1.040 142 F HN 0.156 nan 8.300 nan 0.000 0.505 143 S N -0.495 115.263 115.700 0.096 0.000 2.387 143 S HA -0.151 4.319 4.470 0.000 0.000 0.226 143 S C 2.175 176.820 174.600 0.075 0.000 1.026 143 S CA 1.045 59.352 58.200 0.178 0.000 0.972 143 S CB -0.113 63.187 63.200 0.166 0.000 0.814 143 S HN 0.092 nan 8.310 nan 0.000 0.477 144 K N 1.280 121.688 120.400 0.013 0.000 2.063 144 K HA 0.078 4.398 4.320 0.000 0.000 0.208 144 K C 1.851 178.435 176.600 -0.027 0.000 1.048 144 K CA 1.261 57.540 56.287 -0.013 0.000 0.928 144 K CB -0.121 32.356 32.500 -0.038 0.000 0.713 144 K HN 0.262 nan 8.250 nan 0.000 0.442 145 R N 0.752 121.212 120.500 -0.066 0.000 2.335 145 R HA 0.139 4.479 4.340 0.000 0.000 0.223 145 R C -0.395 175.893 176.300 -0.019 0.000 0.940 145 R CA 0.007 56.059 56.100 -0.079 0.000 1.086 145 R CB -0.168 30.019 30.300 -0.189 0.000 1.073 145 R HN 0.231 nan 8.270 nan 0.000 0.504 146 N N 1.170 119.889 118.700 0.032 0.000 2.714 146 N HA -0.202 4.538 4.740 0.000 0.000 0.252 146 N C -0.891 174.689 175.510 0.116 0.000 1.014 146 N CA 0.995 54.090 53.050 0.074 0.000 0.735 146 N CB -1.044 37.472 38.487 0.048 0.000 0.924 146 N HN 0.301 nan 8.380 nan 0.000 0.540 147 L N -0.125 121.204 121.223 0.177 0.000 2.322 147 L HA 0.342 4.682 4.340 0.000 0.000 0.279 147 L C 0.856 177.974 176.870 0.414 0.000 1.036 147 L CA -0.940 54.078 54.840 0.297 0.000 0.807 147 L CB 1.198 43.390 42.059 0.223 0.000 1.226 147 L HN -0.099 nan 8.230 nan 0.000 0.433 148 K N 3.340 123.965 120.400 0.376 0.000 2.316 148 K HA 0.277 4.597 4.320 0.000 0.000 0.289 148 K C -1.171 175.600 176.600 0.285 0.000 1.070 148 K CA 0.083 56.477 56.287 0.179 0.000 0.928 148 K CB 0.027 32.585 32.500 0.097 0.000 1.039 148 K HN 0.383 nan 8.250 nan 0.000 0.480 149 Y N 1.715 122.004 120.300 -0.019 0.000 2.609 149 Y HA 0.662 5.212 4.550 0.000 0.000 0.342 149 Y C -1.481 174.228 175.900 -0.319 0.000 1.058 149 Y CA -1.438 56.657 58.100 -0.007 0.000 1.055 149 Y CB 1.046 39.535 38.460 0.049 0.000 1.292 149 Y HN 0.363 nan 8.280 nan 0.000 0.476 150 Y N 0.233 120.678 120.300 0.241 0.000 2.512 150 Y HA 0.665 5.215 4.550 0.000 0.000 0.348 150 Y C -0.986 175.050 175.900 0.227 0.000 0.990 150 Y CA -1.503 56.694 58.100 0.162 0.000 1.033 150 Y CB 2.383 40.938 38.460 0.160 0.000 1.259 150 Y HN 0.560 nan 8.280 nan 0.000 0.461 151 V N 2.213 122.324 119.914 0.328 0.000 2.417 151 V HA 0.949 5.069 4.120 0.000 0.000 0.291 151 V C 0.101 176.310 176.094 0.192 0.000 1.024 151 V CA -0.184 62.254 62.300 0.230 0.000 0.861 151 V CB 1.017 32.953 31.823 0.188 0.000 0.985 151 V HN 0.989 nan 8.190 nan 0.000 0.436 152 G N 3.718 112.614 108.800 0.160 0.000 2.441 152 G HA2 0.315 4.275 3.960 0.000 0.000 0.294 152 G HA3 0.315 4.275 3.960 0.000 0.000 0.294 152 G C -1.629 173.350 174.900 0.132 0.000 1.393 152 G CA -0.862 44.322 45.100 0.140 0.000 0.796 152 G HN 0.458 nan 8.290 nan 0.000 0.494 153 N N -0.666 118.111 118.700 0.127 0.000 2.483 153 N HA 0.630 5.370 4.740 0.000 0.000 0.269 153 N C 0.213 175.804 175.510 0.134 0.000 1.209 153 N CA -0.085 53.050 53.050 0.142 0.000 0.969 153 N CB 1.815 40.387 38.487 0.143 0.000 1.173 153 N HN 1.030 nan 8.380 nan 0.000 0.475 154 V N -1.973 118.026 119.914 0.141 0.000 3.040 154 V HA 0.649 4.769 4.120 0.000 0.000 0.312 154 V C -0.975 175.174 176.094 0.091 0.000 1.115 154 V CA -1.089 61.270 62.300 0.099 0.000 0.998 154 V CB 1.837 33.699 31.823 0.065 0.000 1.042 154 V HN 0.447 nan 8.190 nan 0.000 0.433 155 F N 2.083 121.939 119.950 -0.157 0.000 2.415 155 F HA 0.748 5.275 4.527 -0.000 0.000 0.348 155 F C 0.368 176.023 175.800 -0.242 0.000 1.119 155 F CA -0.485 57.298 58.000 -0.361 0.000 1.069 155 F CB 1.623 40.088 39.000 -0.892 0.000 1.124 155 F HN 0.594 nan 8.300 nan 0.000 0.472 156 S N 4.705 119.869 115.700 -0.893 0.000 2.415 156 S HA 0.234 4.704 4.470 0.000 0.000 0.313 156 S C -0.056 173.859 174.600 -1.141 0.000 1.067 156 S CA -0.441 57.327 58.200 -0.720 0.000 1.099 156 S CB 0.419 63.417 63.200 -0.336 0.000 0.991 156 S HN 0.712 nan 8.310 nan 0.000 0.491 157 S N 1.701 116.811 115.700 -0.982 0.000 2.610 157 S HA 0.238 4.708 4.470 0.000 0.000 0.273 157 S C 0.359 174.840 174.600 -0.198 0.000 1.274 157 S CA -0.590 57.251 58.200 -0.598 0.000 1.023 157 S CB 0.562 63.668 63.200 -0.157 0.000 0.962 157 S HN 0.617 nan 8.310 nan 0.000 0.523 158 D N 1.724 122.104 120.400 -0.034 0.000 2.407 158 D HA 0.258 4.898 4.640 0.000 0.000 0.208 158 D C -0.122 176.216 176.300 0.063 0.000 1.083 158 D CA 0.265 54.283 54.000 0.030 0.000 0.844 158 D CB 0.683 41.534 40.800 0.085 0.000 0.967 158 D HN 0.491 nan 8.370 nan 0.000 0.506 159 A N 0.573 123.430 122.820 0.062 0.000 2.763 159 A HA 0.267 4.587 4.320 0.000 0.000 0.325 159 A C 0.281 177.876 177.584 0.018 0.000 1.209 159 A CA -0.658 51.425 52.037 0.076 0.000 0.764 159 A CB -0.163 18.885 19.000 0.080 0.000 1.120 159 A HN 0.010 nan 8.150 nan 0.000 0.463 160 F N 1.707 121.587 119.950 -0.118 0.000 2.120 160 F HA -0.225 4.302 4.527 0.000 0.000 0.300 160 F C 1.005 176.545 175.800 -0.433 0.000 1.095 160 F CA 2.173 60.002 58.000 -0.285 0.000 1.249 160 F CB -0.016 38.791 39.000 -0.321 0.000 0.995 160 F HN 0.667 nan 8.300 nan 0.000 0.480 161 Y N -0.568 119.812 120.300 0.134 0.000 2.596 161 Y HA 0.373 4.923 4.550 0.000 0.000 0.316 161 Y C 1.143 177.007 175.900 -0.060 0.000 1.156 161 Y CA 0.130 58.255 58.100 0.041 0.000 1.300 161 Y CB -0.240 38.292 38.460 0.121 0.000 1.130 161 Y HN 0.143 nan 8.280 nan 0.000 0.518 162 A N -0.560 122.201 122.820 -0.099 0.000 2.609 162 A HA 0.245 4.565 4.320 0.000 0.000 0.286 162 A C 0.245 177.617 177.584 -0.355 0.000 1.138 162 A CA -0.369 51.597 52.037 -0.118 0.000 0.960 162 A CB 0.013 18.989 19.000 -0.041 0.000 1.208 162 A HN 0.317 nan 8.150 nan 0.000 0.541 163 E N 2.249 122.117 120.200 -0.554 0.000 2.127 163 E HA 0.209 4.559 4.350 0.000 0.000 0.262 163 E C -0.789 175.631 176.600 -0.301 0.000 1.144 163 E CA -0.513 55.352 56.400 -0.892 0.000 1.144 163 E CB 0.194 29.289 29.700 -1.008 0.000 1.297 163 E HN 0.679 nan 8.360 nan 0.000 0.469 164 D N 0.205 120.555 120.400 -0.084 0.000 2.425 164 D HA -0.059 4.581 4.640 0.000 0.000 0.274 164 D C 1.013 177.389 176.300 0.126 0.000 1.242 164 D CA -0.535 53.484 54.000 0.032 0.000 1.060 164 D CB 0.604 41.429 40.800 0.041 0.000 1.112 164 D HN 0.155 nan 8.370 nan 0.000 0.561 165 E N -0.829 119.420 120.200 0.082 0.000 2.106 165 E HA -0.244 4.106 4.350 0.000 0.000 0.192 165 E C 1.718 178.364 176.600 0.077 0.000 0.984 165 E CA 0.860 57.303 56.400 0.072 0.000 0.806 165 E CB 0.030 29.751 29.700 0.034 0.000 0.750 165 E HN 0.602 nan 8.360 nan 0.000 0.458 166 E N -0.328 119.918 120.200 0.076 0.000 2.110 166 E HA -0.221 4.129 4.350 0.000 0.000 0.193 166 E C 1.810 178.445 176.600 0.059 0.000 0.988 166 E CA 1.102 57.528 56.400 0.042 0.000 0.804 166 E CB -0.246 29.475 29.700 0.036 0.000 0.745 166 E HN 0.308 nan 8.360 nan 0.000 0.458 167 F N 0.632 120.578 119.950 -0.006 0.000 2.095 167 F HA -0.240 4.287 4.527 0.000 0.000 0.298 167 F C 2.003 177.862 175.800 0.098 0.000 1.104 167 F CA 1.574 59.610 58.000 0.060 0.000 1.232 167 F CB -0.420 38.645 39.000 0.108 0.000 0.987 167 F HN -0.101 nan 8.300 nan 0.000 0.475 168 V N 0.758 120.770 119.914 0.164 0.000 2.287 168 V HA -0.327 3.793 4.120 0.000 0.000 0.248 168 V C 2.408 178.464 176.094 -0.062 0.000 1.053 168 V CA 2.326 64.652 62.300 0.043 0.000 1.027 168 V CB -0.742 31.130 31.823 0.082 0.000 0.646 168 V HN 0.294 nan 8.190 nan 0.000 0.447 169 K N -0.173 120.187 120.400 -0.067 0.000 2.148 169 K HA -0.159 4.161 4.320 0.000 0.000 0.204 169 K C 2.299 178.791 176.600 -0.180 0.000 1.050 169 K CA 0.946 57.175 56.287 -0.098 0.000 0.942 169 K CB -0.170 32.285 32.500 -0.075 0.000 0.724 169 K HN 0.353 nan 8.250 nan 0.000 0.446 170 K N 0.400 120.632 120.400 -0.280 0.000 2.002 170 K HA -0.173 4.147 4.320 0.000 0.000 0.209 170 K C 1.751 177.980 176.600 -0.617 0.000 1.048 170 K CA 1.549 57.544 56.287 -0.488 0.000 0.930 170 K CB -0.111 31.987 32.500 -0.671 0.000 0.714 170 K HN 0.196 nan 8.250 nan 0.000 0.438 171 W N 1.098 122.130 121.300 -0.448 0.000 2.436 171 W HA -0.103 4.557 4.660 -0.000 0.000 0.284 171 W C 2.603 178.974 176.519 -0.245 0.000 1.225 171 W CA 1.055 58.141 57.345 -0.432 0.000 1.271 171 W CB -0.236 28.831 29.460 -0.654 0.000 1.114 171 W HN 0.223 nan 8.180 nan 0.000 0.559 172 S N -0.258 115.427 115.700 -0.025 0.000 2.402 172 S HA -0.198 4.272 4.470 0.000 0.000 0.229 172 S C 1.828 176.408 174.600 -0.034 0.000 1.021 172 S CA 1.336 59.526 58.200 -0.017 0.000 0.974 172 S CB -1.094 62.083 63.200 -0.038 0.000 0.800 172 S HN 0.213 nan 8.310 nan 0.000 0.484 173 S N 1.269 116.916 115.700 -0.089 0.000 2.555 173 S HA 0.133 4.603 4.470 0.000 0.000 0.230 173 S C 1.489 176.034 174.600 -0.092 0.000 0.978 173 S CA -0.105 58.040 58.200 -0.092 0.000 0.934 173 S CB -0.376 62.746 63.200 -0.130 0.000 0.766 173 S HN 0.562 nan 8.310 nan 0.000 0.533 174 R N 0.463 120.909 120.500 -0.090 0.000 2.466 174 R HA 0.327 4.667 4.340 0.000 0.000 0.279 174 R C 1.186 177.505 176.300 0.031 0.000 0.976 174 R CA 0.341 56.406 56.100 -0.058 0.000 1.081 174 R CB 0.089 30.322 30.300 -0.111 0.000 1.215 174 R HN 0.530 nan 8.270 nan 0.000 0.546 175 G N 1.001 109.823 108.800 0.036 0.000 2.136 175 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 175 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 175 G C -0.408 174.548 174.900 0.094 0.000 0.989 175 G CA -0.316 44.822 45.100 0.063 0.000 0.682 175 G HN 0.329 nan 8.290 nan 0.000 0.522 176 N N 0.067 118.833 118.700 0.109 0.000 2.430 176 N HA 0.550 5.290 4.740 0.000 0.000 0.292 176 N C 1.470 177.022 175.510 0.069 0.000 1.051 176 N CA -0.018 53.104 53.050 0.120 0.000 0.917 176 N CB 1.272 39.866 38.487 0.179 0.000 1.164 176 N HN 0.440 nan 8.380 nan 0.000 0.484 177 I N -1.874 118.727 120.570 0.051 0.000 3.956 177 I HA 0.521 4.691 4.170 0.000 0.000 0.333 177 I C 0.328 176.418 176.117 -0.045 0.000 1.302 177 I CA -0.186 61.104 61.300 -0.018 0.000 1.122 177 I CB 0.353 38.342 38.000 -0.018 0.000 1.013 177 I HN 0.276 nan 8.210 nan 0.000 0.405 178 A N 0.507 123.331 122.820 0.006 0.000 2.586 178 A HA 0.731 5.051 4.320 0.000 0.000 0.290 178 A C -1.604 176.001 177.584 0.034 0.000 1.086 178 A CA -0.454 51.585 52.037 0.003 0.000 0.665 178 A CB 1.866 20.866 19.000 -0.001 0.000 1.279 178 A HN 0.065 nan 8.150 nan 0.000 0.423 179 V N 0.768 120.703 119.914 0.035 0.000 2.709 179 V HA 0.845 4.965 4.120 0.000 0.000 0.308 179 V C -0.702 175.390 176.094 -0.004 0.000 1.062 179 V CA 0.210 62.537 62.300 0.044 0.000 0.901 179 V CB 1.638 33.563 31.823 0.169 0.000 1.003 179 V HN 1.485 nan 8.190 nan 0.000 0.425 180 E N 5.451 125.612 120.200 -0.065 0.000 2.350 180 E HA 0.561 4.911 4.350 0.000 0.000 0.243 180 E C -0.461 176.064 176.600 -0.126 0.000 0.959 180 E CA -0.637 55.729 56.400 -0.055 0.000 0.883 180 E CB 1.406 31.082 29.700 -0.040 0.000 1.820 180 E HN 0.419 nan 8.360 nan 0.000 0.441 181 M N -0.776 118.764 119.600 -0.100 0.000 2.268 181 M HA 0.326 4.806 4.480 0.000 0.000 0.355 181 M C 0.010 176.218 176.300 -0.154 0.000 0.938 181 M CA 0.204 55.426 55.300 -0.130 0.000 1.025 181 M CB 0.776 33.347 32.600 -0.050 0.000 1.773 181 M HN 0.460 nan 8.290 nan 0.000 0.613 182 E N -0.637 119.453 120.200 -0.183 0.000 2.541 182 E HA 0.133 4.483 4.350 0.000 0.000 0.219 182 E C 1.500 177.885 176.600 -0.359 0.000 0.922 182 E CA 0.188 56.429 56.400 -0.265 0.000 1.095 182 E CB 0.141 29.633 29.700 -0.346 0.000 1.112 182 E HN 0.321 nan 8.360 nan 0.000 0.516 183 C N 1.127 120.191 119.300 -0.393 0.000 2.413 183 C HA -0.109 4.351 4.460 0.000 0.000 0.276 183 C C 2.789 177.333 174.990 -0.743 0.000 1.236 183 C CA 1.297 59.883 59.018 -0.721 0.000 1.735 183 C CB -0.894 26.467 27.740 -0.633 0.000 2.031 183 C HN 0.578 nan 8.230 nan 0.000 0.474 184 A N 0.148 122.768 122.820 -0.333 0.000 1.908 184 A HA -0.217 4.103 4.320 0.000 0.000 0.218 184 A C 2.181 179.713 177.584 -0.087 0.000 1.181 184 A CA 2.660 54.613 52.037 -0.139 0.000 0.627 184 A CB -1.104 17.851 19.000 -0.075 0.000 0.818 184 A HN 0.593 nan 8.150 nan 0.000 0.445 185 T N -0.085 114.371 114.554 -0.162 0.000 2.777 185 T HA -0.108 4.242 4.350 0.000 0.000 0.266 185 T C 1.857 176.401 174.700 -0.261 0.000 1.040 185 T CA 1.433 63.364 62.100 -0.281 0.000 1.141 185 T CB -0.381 68.276 68.868 -0.351 0.000 0.868 185 T HN 0.369 nan 8.240 nan 0.000 0.444 186 L N 0.668 121.705 121.223 -0.311 0.000 1.989 186 L HA 0.017 4.357 4.340 0.000 0.000 0.211 186 L C 2.057 178.932 176.870 0.009 0.000 1.071 186 L CA 1.773 56.477 54.840 -0.227 0.000 0.749 186 L CB -0.879 40.973 42.059 -0.346 0.000 0.890 186 L HN 0.317 nan 8.230 nan 0.000 0.431 187 F N -0.783 119.153 119.950 -0.023 0.000 2.075 187 F HA -0.231 4.296 4.527 0.000 0.000 0.297 187 F C 2.349 178.135 175.800 -0.024 0.000 1.113 187 F CA 1.201 59.205 58.000 0.007 0.000 1.218 187 F CB -0.925 38.088 39.000 0.021 0.000 0.984 187 F HN 0.078 nan 8.300 nan 0.000 0.472 188 T N 0.829 115.465 114.554 0.137 0.000 2.708 188 T HA -0.201 4.149 4.350 0.000 0.000 0.266 188 T C 1.834 176.468 174.700 -0.110 0.000 1.037 188 T CA 1.108 63.224 62.100 0.028 0.000 1.146 188 T CB -0.529 68.368 68.868 0.047 0.000 0.865 188 T HN 0.046 nan 8.240 nan 0.000 0.435 189 L N 1.205 122.299 121.223 -0.215 0.000 2.083 189 L HA -0.012 4.328 4.340 0.000 0.000 0.209 189 L C 2.466 179.078 176.870 -0.430 0.000 1.083 189 L CA 1.546 56.144 54.840 -0.405 0.000 0.752 189 L CB -0.830 40.981 42.059 -0.413 0.000 0.899 189 L HN 0.114 nan 8.230 nan 0.000 0.433 190 S N -0.820 114.811 115.700 -0.115 0.000 2.383 190 S HA -0.160 4.310 4.470 0.000 0.000 0.227 190 S C 1.947 176.470 174.600 -0.129 0.000 1.026 190 S CA 1.079 59.279 58.200 0.000 0.000 0.981 190 S CB -0.161 63.236 63.200 0.328 0.000 0.818 190 S HN 0.293 nan 8.310 nan 0.000 0.472 191 K N 1.214 121.569 120.400 -0.075 0.000 2.057 191 K HA 0.049 4.369 4.320 0.000 0.000 0.207 191 K C 1.925 178.439 176.600 -0.143 0.000 1.049 191 K CA 0.828 57.075 56.287 -0.067 0.000 0.931 191 K CB -0.761 31.728 32.500 -0.018 0.000 0.714 191 K HN 0.150 nan 8.250 nan 0.000 0.440 192 V N 1.110 120.896 119.914 -0.212 0.000 2.307 192 V HA -0.184 3.936 4.120 0.000 0.000 0.245 192 V C 1.806 177.701 176.094 -0.331 0.000 1.045 192 V CA 1.525 63.687 62.300 -0.231 0.000 1.024 192 V CB -0.264 31.419 31.823 -0.233 0.000 0.651 192 V HN 0.215 nan 8.190 nan 0.000 0.449 193 K N -0.065 119.967 120.400 -0.613 0.000 2.459 193 K HA 0.170 4.490 4.320 0.000 0.000 0.193 193 K C 1.417 177.621 176.600 -0.659 0.000 1.030 193 K CA 0.838 56.623 56.287 -0.837 0.000 1.026 193 K CB -0.021 31.370 32.500 -1.848 0.000 0.809 193 K HN 0.591 nan 8.250 nan 0.000 0.504 194 G N 1.621 110.173 108.800 -0.413 0.000 2.182 194 G HA2 -0.168 3.792 3.960 0.000 0.000 0.248 194 G HA3 -0.168 3.792 3.960 0.000 0.000 0.248 194 G C -0.448 174.485 174.900 0.055 0.000 1.042 194 G CA -0.169 44.848 45.100 -0.139 0.000 0.775 194 G HN 0.080 nan 8.290 nan 0.000 0.501 195 W N -0.060 121.295 121.300 0.092 0.000 2.436 195 W HA 0.647 5.307 4.660 -0.000 0.000 0.347 195 W C 0.572 177.166 176.519 0.125 0.000 1.136 195 W CA -1.474 55.956 57.345 0.142 0.000 1.286 195 W CB 0.834 30.478 29.460 0.307 0.000 1.253 195 W HN -0.039 nan 8.180 nan 0.000 0.617 196 K N 1.836 122.438 120.400 0.336 0.000 2.263 196 K HA 0.482 4.802 4.320 0.000 0.000 0.272 196 K C -0.402 176.349 176.600 0.250 0.000 1.033 196 K CA -0.140 56.274 56.287 0.212 0.000 0.884 196 K CB 1.321 33.889 32.500 0.113 0.000 1.107 196 K HN 0.234 nan 8.250 nan 0.000 0.460 197 S N 0.985 116.842 115.700 0.262 0.000 2.599 197 S HA 0.860 5.330 4.470 0.000 0.000 0.287 197 S C -1.106 173.635 174.600 0.235 0.000 1.105 197 S CA -0.864 57.522 58.200 0.309 0.000 0.899 197 S CB 2.065 65.523 63.200 0.431 0.000 1.100 197 S HN 0.716 nan 8.310 nan 0.000 0.482 198 A N 0.778 123.768 122.820 0.282 0.000 2.557 198 A HA 0.926 5.246 4.320 0.000 0.000 0.292 198 A C -1.261 176.518 177.584 0.326 0.000 1.139 198 A CA -0.762 51.420 52.037 0.241 0.000 0.665 198 A CB 1.475 20.532 19.000 0.095 0.000 1.285 198 A HN 0.640 nan 8.150 nan 0.000 0.433 199 T N -0.036 114.686 114.554 0.281 0.000 3.041 199 T HA 0.580 4.930 4.350 0.000 0.000 0.321 199 T C -1.464 173.333 174.700 0.162 0.000 1.184 199 T CA -0.352 61.894 62.100 0.243 0.000 1.050 199 T CB 1.547 70.572 68.868 0.263 0.000 1.159 199 T HN 1.030 nan 8.240 nan 0.000 0.469 200 V N 3.708 123.732 119.914 0.184 0.000 2.656 200 V HA 0.663 4.783 4.120 0.000 0.000 0.307 200 V C -0.827 175.427 176.094 0.267 0.000 1.051 200 V CA -0.863 61.527 62.300 0.150 0.000 0.893 200 V CB 1.827 33.698 31.823 0.081 0.000 0.999 200 V HN 0.710 nan 8.190 nan 0.000 0.426 201 L N 3.836 125.182 121.223 0.204 0.000 2.362 201 L HA 0.699 5.039 4.340 0.000 0.000 0.271 201 L C -0.711 176.266 176.870 0.177 0.000 1.002 201 L CA -0.997 53.926 54.840 0.138 0.000 0.818 201 L CB 2.292 44.402 42.059 0.085 0.000 1.298 201 L HN 0.331 nan 8.230 nan 0.000 0.420 202 V N 2.929 122.874 119.914 0.051 0.000 2.383 202 V HA 0.215 4.335 4.120 0.000 0.000 0.275 202 V C 0.200 176.273 176.094 -0.035 0.000 1.036 202 V CA -0.677 61.630 62.300 0.012 0.000 0.889 202 V CB 1.750 33.547 31.823 -0.043 0.000 0.985 202 V HN 0.421 nan 8.190 nan 0.000 0.459 203 V N 5.497 125.378 119.914 -0.056 0.000 2.415 203 V HA 0.102 4.222 4.120 0.000 0.000 0.267 203 V C 1.230 177.296 176.094 -0.046 0.000 1.042 203 V CA 0.746 63.019 62.300 -0.046 0.000 1.000 203 V CB 0.912 32.703 31.823 -0.053 0.000 1.015 203 V HN 1.109 nan 8.190 nan 0.000 0.478 204 S N 1.692 117.377 115.700 -0.025 0.000 2.523 204 S HA 0.242 4.712 4.470 0.000 0.000 0.217 204 S C 0.142 174.745 174.600 0.005 0.000 0.996 204 S CA -0.243 57.953 58.200 -0.007 0.000 0.921 204 S CB 0.317 63.520 63.200 0.004 0.000 0.829 204 S HN 0.728 nan 8.310 nan 0.000 0.495 205 D N 0.417 120.810 120.400 -0.012 0.000 2.648 205 D HA 0.362 5.002 4.640 0.000 0.000 0.244 205 D C -2.161 174.108 176.300 -0.053 0.000 1.244 205 D CA -0.387 53.601 54.000 -0.019 0.000 0.772 205 D CB 1.572 42.376 40.800 0.005 0.000 1.379 205 D HN 0.002 nan 8.370 nan 0.000 0.428 206 N N 2.976 121.632 118.700 -0.074 0.000 2.491 206 N HA 0.201 4.941 4.740 0.000 0.000 0.274 206 N C 0.054 175.514 175.510 -0.084 0.000 1.023 206 N CA -0.348 52.643 53.050 -0.098 0.000 0.902 206 N CB 1.326 39.735 38.487 -0.129 0.000 1.267 206 N HN 0.272 nan 8.380 nan 0.000 0.503 207 L N 2.756 123.940 121.223 -0.066 0.000 2.395 207 L HA 0.163 4.503 4.340 0.000 0.000 0.218 207 L C 2.145 178.989 176.870 -0.043 0.000 1.130 207 L CA 1.032 55.848 54.840 -0.041 0.000 0.826 207 L CB -0.363 41.694 42.059 -0.003 0.000 0.941 207 L HN 0.671 nan 8.230 nan 0.000 0.451 208 A N -1.539 121.239 122.820 -0.070 0.000 2.044 208 A HA 0.072 4.392 4.320 0.000 0.000 0.213 208 A C 1.417 178.955 177.584 -0.077 0.000 1.169 208 A CA 0.446 52.441 52.037 -0.070 0.000 0.724 208 A CB 0.097 19.040 19.000 -0.094 0.000 0.840 208 A HN 0.259 nan 8.150 nan 0.000 0.463 213 W N 4.757 126.060 121.300 0.005 0.000 3.033 213 W HA 0.697 5.357 4.660 0.000 0.000 0.336 213 W C -1.397 175.125 176.519 0.005 0.000 1.173 213 W CA -0.938 56.410 57.345 0.005 0.000 1.185 213 W CB 2.438 31.902 29.460 0.008 0.000 1.425 213 W HN 0.435 nan 8.180 nan 0.000 0.536 214 I N 1.234 121.947 120.570 0.238 0.000 2.436 214 I HA 0.327 4.497 4.170 0.000 0.000 0.289 214 I C 0.909 177.095 176.117 0.115 0.000 1.010 214 I CA 0.004 61.385 61.300 0.134 0.000 1.098 214 I CB 1.564 39.610 38.000 0.078 0.000 1.266 214 I HN 0.424 nan 8.210 nan 0.000 0.434 215 T N 6.116 120.723 114.554 0.087 0.000 2.458 215 T HA -0.119 4.231 4.350 0.000 0.000 0.220 215 T C 0.948 175.675 174.700 0.045 0.000 1.428 215 T CA 2.397 64.531 62.100 0.056 0.000 1.487 215 T CB -0.120 68.774 68.868 0.043 0.000 0.919 215 T HN 0.812 nan 8.240 nan 0.000 0.379 216 K N -0.894 119.529 120.400 0.038 0.000 2.026 216 K HA 0.174 4.494 4.320 0.000 0.000 0.125 216 K C 1.568 178.187 176.600 0.032 0.000 2.119 216 K CA 0.252 56.558 56.287 0.032 0.000 1.133 216 K CB -0.452 32.062 32.500 0.023 0.000 2.262 216 K HN 0.306 nan 8.250 nan 0.000 0.449 217 E N 1.930 122.149 120.200 0.031 0.000 2.158 217 E HA -0.046 4.304 4.350 0.000 0.000 0.191 217 E C 1.233 177.857 176.600 0.040 0.000 0.982 217 E CA 1.134 57.553 56.400 0.032 0.000 0.823 217 E CB 0.242 29.958 29.700 0.028 0.000 0.766 217 E HN 0.459 nan 8.360 nan 0.000 0.468 218 E N 0.458 120.684 120.200 0.043 0.000 2.216 218 E HA -0.087 4.263 4.350 0.000 0.000 0.192 218 E C 2.140 178.769 176.600 0.049 0.000 0.988 218 E CA 0.338 56.767 56.400 0.048 0.000 0.834 218 E CB 0.106 29.835 29.700 0.048 0.000 0.772 218 E HN 0.287 nan 8.360 nan 0.000 0.479 219 L N 1.127 122.376 121.223 0.044 0.000 2.095 219 L HA -0.125 4.215 4.340 0.000 0.000 0.204 219 L C 2.037 178.938 176.870 0.053 0.000 1.080 219 L CA 1.259 56.123 54.840 0.039 0.000 0.759 219 L CB 0.059 42.136 42.059 0.031 0.000 0.914 219 L HN 0.077 nan 8.230 nan 0.000 0.439 220 E N -0.169 120.062 120.200 0.051 0.000 2.106 220 E HA -0.289 4.061 4.350 0.000 0.000 0.192 220 E C 2.009 178.657 176.600 0.080 0.000 0.984 220 E CA 1.147 57.582 56.400 0.058 0.000 0.806 220 E CB 0.012 29.738 29.700 0.043 0.000 0.750 220 E HN 0.379 nan 8.360 nan 0.000 0.458 221 K N 0.796 121.242 120.400 0.077 0.000 2.057 221 K HA -0.148 4.172 4.320 0.000 0.000 0.206 221 K C 2.375 179.059 176.600 0.140 0.000 1.050 221 K CA 1.387 57.729 56.287 0.091 0.000 0.935 221 K CB -0.115 32.431 32.500 0.076 0.000 0.715 221 K HN -0.042 nan 8.250 nan 0.000 0.439 222 S N 0.113 115.900 115.700 0.146 0.000 2.356 222 S HA -0.116 4.354 4.470 0.000 0.000 0.223 222 S C 1.942 176.759 174.600 0.362 0.000 1.032 222 S CA 1.492 59.827 58.200 0.224 0.000 1.005 222 S CB -0.273 62.968 63.200 0.068 0.000 0.867 222 S HN 0.219 nan 8.310 nan 0.000 0.449 223 V N 2.486 122.553 119.914 0.255 0.000 2.295 223 V HA -0.186 3.934 4.120 0.000 0.000 0.246 223 V C 2.697 179.004 176.094 0.355 0.000 1.049 223 V CA 1.931 64.421 62.300 0.316 0.000 1.024 223 V CB -0.625 31.293 31.823 0.158 0.000 0.648 223 V HN 0.503 nan 8.190 nan 0.000 0.447 224 M N -0.332 119.393 119.600 0.209 0.000 2.086 224 M HA -0.160 4.320 4.480 0.000 0.000 0.261 224 M C 2.059 178.414 176.300 0.092 0.000 1.067 224 M CA 1.748 57.128 55.300 0.133 0.000 1.116 224 M CB -1.330 31.321 32.600 0.086 0.000 1.348 224 M HN 0.376 nan 8.290 nan 0.000 0.407 225 D N -0.026 120.446 120.400 0.119 0.000 2.117 225 D HA -0.092 4.548 4.640 0.000 0.000 0.197 225 D C 2.004 178.233 176.300 -0.119 0.000 0.987 225 D CA 1.676 55.695 54.000 0.032 0.000 0.829 225 D CB -0.575 40.289 40.800 0.106 0.000 0.961 225 D HN 0.453 nan 8.370 nan 0.000 0.460 226 G N 0.693 109.505 108.800 0.019 0.000 2.408 226 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 226 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 226 G C 1.718 176.331 174.900 -0.477 0.000 1.150 226 G CA 1.064 46.025 45.100 -0.231 0.000 0.776 226 G HN 0.387 nan 8.290 nan 0.000 0.542 227 A N 1.003 123.617 122.820 -0.343 0.000 1.933 227 A HA -0.011 4.309 4.320 0.000 0.000 0.218 227 A C 2.299 179.656 177.584 -0.379 0.000 1.175 227 A CA 1.935 53.684 52.037 -0.479 0.000 0.628 227 A CB -0.327 18.605 19.000 -0.113 0.000 0.814 227 A HN 0.390 nan 8.150 nan 0.000 0.444 228 K N -0.240 120.002 120.400 -0.264 0.000 2.057 228 K HA -0.033 4.287 4.320 0.000 0.000 0.207 228 K C 2.265 178.695 176.600 -0.284 0.000 1.049 228 K CA 1.109 57.277 56.287 -0.199 0.000 0.931 228 K CB -0.318 32.126 32.500 -0.094 0.000 0.714 228 K HN 0.434 nan 8.250 nan 0.000 0.440 229 A N 1.021 123.563 122.820 -0.463 0.000 1.930 229 A HA -0.100 4.220 4.320 0.000 0.000 0.217 229 A C 2.364 179.725 177.584 -0.372 0.000 1.175 229 A CA 1.237 52.929 52.037 -0.576 0.000 0.627 229 A CB -0.539 17.655 19.000 -1.343 0.000 0.815 229 A HN 0.064 nan 8.150 nan 0.000 0.443 230 V N 0.034 119.731 119.914 -0.361 0.000 2.307 230 V HA -0.229 3.891 4.120 0.000 0.000 0.245 230 V C 2.536 178.476 176.094 -0.257 0.000 1.045 230 V CA 1.870 64.031 62.300 -0.231 0.000 1.024 230 V CB -0.710 30.905 31.823 -0.346 0.000 0.651 230 V HN 0.570 nan 8.190 nan 0.000 0.449 231 L N -0.265 120.721 121.223 -0.395 0.000 2.131 231 L HA -0.178 4.162 4.340 0.000 0.000 0.210 231 L C 2.345 178.993 176.870 -0.371 0.000 1.092 231 L CA 1.378 55.870 54.840 -0.581 0.000 0.759 231 L CB -0.696 40.626 42.059 -1.229 0.000 0.903 231 L HN 0.342 nan 8.230 nan 0.000 0.435 232 D N -0.541 119.751 120.400 -0.179 0.000 2.117 232 D HA -0.151 4.489 4.640 0.000 0.000 0.197 232 D C 2.185 178.468 176.300 -0.029 0.000 0.987 232 D CA 1.708 55.714 54.000 0.011 0.000 0.829 232 D CB -0.187 40.600 40.800 -0.021 0.000 0.961 232 D HN 0.247 nan 8.370 nan 0.000 0.460 233 T N 1.039 115.550 114.554 -0.072 0.000 2.737 233 T HA -0.053 4.297 4.350 0.000 0.000 0.265 233 T C 2.218 176.890 174.700 -0.046 0.000 1.038 233 T CA 0.415 62.486 62.100 -0.048 0.000 1.144 233 T CB -0.299 68.548 68.868 -0.035 0.000 0.866 233 T HN 0.111 nan 8.240 nan 0.000 0.434 234 L N 1.318 122.497 121.223 -0.073 0.000 2.131 234 L HA -0.089 4.251 4.340 0.000 0.000 0.210 234 L C 2.558 179.403 176.870 -0.042 0.000 1.092 234 L CA 1.438 56.238 54.840 -0.068 0.000 0.759 234 L CB -0.624 41.373 42.059 -0.104 0.000 0.903 234 L HN 0.455 nan 8.230 nan 0.000 0.435 235 T N -4.416 110.128 114.554 -0.016 0.000 3.145 235 T HA 0.125 4.475 4.350 0.000 0.000 0.255 235 T C 0.857 175.572 174.700 0.025 0.000 1.039 235 T CA 0.049 62.167 62.100 0.030 0.000 0.928 235 T CB -0.145 68.797 68.868 0.123 0.000 1.029 235 T HN 0.271 nan 8.240 nan 0.000 0.554 236 S N 0.000 115.704 115.700 0.006 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.201 58.200 0.002 0.000 1.107 236 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517