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 2r23_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSPS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcARDHDGYY DATA SEQUENCE WGQGTLVTVS AAKTTPPSVY PLAPGSAAXX NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP RDC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.553 176.600 -0.079 0.000 1.382 1 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 2 V N 3.217 123.019 119.914 -0.186 0.000 2.530 2 V HA 0.372 4.488 4.120 -0.006 0.000 0.282 2 V C 0.045 176.029 176.094 -0.183 0.000 1.048 2 V CA -0.141 62.001 62.300 -0.263 0.000 0.997 2 V CB 1.069 32.389 31.823 -0.837 0.000 0.987 2 V HN 0.397 nan 8.190 nan 0.000 0.477 3 K N 5.852 126.216 120.400 -0.060 0.000 2.426 3 K HA 0.640 4.957 4.320 -0.006 0.000 0.254 3 K C -1.251 175.370 176.600 0.035 0.000 0.936 3 K CA -0.426 55.849 56.287 -0.019 0.000 0.801 3 K CB 2.469 34.952 32.500 -0.028 0.000 1.139 3 K HN 0.495 nan 8.250 nan 0.000 0.424 4 L N 2.497 123.750 121.223 0.051 0.000 2.376 4 L HA 0.533 4.869 4.340 -0.006 0.000 0.275 4 L C -0.670 176.233 176.870 0.055 0.000 0.987 4 L CA -1.217 53.660 54.840 0.062 0.000 0.828 4 L CB 2.016 44.122 42.059 0.078 0.000 1.249 4 L HN 0.121 nan 8.230 nan 0.000 0.409 5 V N 2.356 122.286 119.914 0.028 0.000 2.409 5 V HA 0.291 4.407 4.120 -0.006 0.000 0.290 5 V C -0.276 175.846 176.094 0.048 0.000 1.017 5 V CA -0.695 61.627 62.300 0.038 0.000 0.841 5 V CB 1.760 33.592 31.823 0.014 0.000 1.003 5 V HN 0.678 nan 8.190 nan 0.000 0.426 6 E N 2.175 122.427 120.200 0.088 0.000 2.343 6 E HA 0.721 5.067 4.350 -0.006 0.000 0.269 6 E C -0.255 176.403 176.600 0.097 0.000 1.047 6 E CA 0.010 56.492 56.400 0.136 0.000 0.874 6 E CB 1.306 31.127 29.700 0.202 0.000 1.033 6 E HN 0.700 nan 8.360 nan 0.000 0.409 7 S N -0.101 115.662 115.700 0.104 0.000 2.607 7 S HA 0.716 5.183 4.470 -0.006 0.000 0.273 7 S C 0.401 175.029 174.600 0.046 0.000 1.148 7 S CA -0.377 57.857 58.200 0.057 0.000 0.833 7 S CB 1.899 65.124 63.200 0.041 0.000 1.130 7 S HN 0.772 nan 8.310 nan 0.000 0.470 8 G N 0.136 108.937 108.800 0.002 0.000 2.253 8 G HA2 -0.088 3.869 3.960 -0.006 0.000 0.209 8 G HA3 -0.088 3.869 3.960 -0.006 0.000 0.209 8 G C 0.455 175.309 174.900 -0.076 0.000 0.997 8 G CA -0.130 44.949 45.100 -0.035 0.000 0.640 8 G HN 1.169 nan 8.290 nan 0.000 0.496 9 G N -0.071 108.690 108.800 -0.065 0.000 2.636 9 G HA2 0.708 4.664 3.960 -0.006 0.000 0.246 9 G HA3 0.708 4.664 3.960 -0.006 0.000 0.246 9 G C 0.684 175.540 174.900 -0.073 0.000 1.216 9 G CA 1.223 46.274 45.100 -0.081 0.000 0.854 9 G HN 1.790 nan 8.290 nan 0.000 0.572 10 G N -0.912 107.844 108.800 -0.074 0.000 2.356 10 G HA2 0.426 4.383 3.960 -0.006 0.000 0.266 10 G HA3 0.426 4.383 3.960 -0.006 0.000 0.266 10 G C -1.623 173.245 174.900 -0.053 0.000 1.312 10 G CA -0.397 44.660 45.100 -0.071 0.000 0.922 10 G HN 1.222 nan 8.290 nan 0.000 0.480 11 L N 0.535 121.737 121.223 -0.035 0.000 2.292 11 L HA 0.868 5.205 4.340 -0.006 0.000 0.284 11 L C -0.067 176.813 176.870 0.016 0.000 1.065 11 L CA -0.687 54.160 54.840 0.013 0.000 0.806 11 L CB 1.267 43.360 42.059 0.057 0.000 1.175 11 L HN 1.128 nan 8.230 nan 0.000 0.431 12 V N 5.176 125.109 119.914 0.031 0.000 3.012 12 V HA 0.459 4.576 4.120 -0.006 0.000 0.307 12 V C -0.754 175.364 176.094 0.039 0.000 1.166 12 V CA -0.604 61.704 62.300 0.014 0.000 0.974 12 V CB 2.419 34.225 31.823 -0.028 0.000 1.040 12 V HN 0.900 nan 8.190 nan 0.000 0.428 13 Q N 1.971 121.789 119.800 0.029 0.000 2.312 13 Q HA 0.388 4.724 4.340 -0.006 0.000 0.236 13 Q C 0.140 176.157 176.000 0.029 0.000 0.965 13 Q CA -0.241 55.584 55.803 0.036 0.000 0.894 13 Q CB 1.366 30.120 28.738 0.027 0.000 1.225 13 Q HN 0.797 nan 8.270 nan 0.000 0.478 14 S N -0.089 115.632 115.700 0.035 0.000 2.593 14 S HA 0.161 4.627 4.470 -0.006 0.000 0.300 14 S C 1.099 175.711 174.600 0.020 0.000 1.267 14 S CA 1.193 59.412 58.200 0.032 0.000 1.065 14 S CB -0.389 62.829 63.200 0.031 0.000 0.807 14 S HN 0.883 nan 8.310 nan 0.000 0.499 15 G N 3.235 112.047 108.800 0.020 0.000 2.225 15 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.254 15 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.254 15 G C 0.584 175.485 174.900 0.001 0.000 0.988 15 G CA 0.222 45.329 45.100 0.012 0.000 0.625 15 G HN 1.245 nan 8.290 nan 0.000 0.527 16 G N -0.292 108.506 108.800 -0.003 0.000 2.653 16 G HA2 0.558 4.515 3.960 -0.006 0.000 0.265 16 G HA3 0.558 4.515 3.960 -0.006 0.000 0.265 16 G C 0.080 174.956 174.900 -0.039 0.000 1.237 16 G CA 0.861 45.949 45.100 -0.020 0.000 0.946 16 G HN 0.948 nan 8.290 nan 0.000 0.522 17 S N -1.475 114.187 115.700 -0.063 0.000 2.600 17 S HA 0.724 5.191 4.470 -0.006 0.000 0.300 17 S C -1.154 173.366 174.600 -0.133 0.000 1.087 17 S CA -0.403 57.736 58.200 -0.102 0.000 0.965 17 S CB 1.838 64.982 63.200 -0.094 0.000 1.089 17 S HN 0.580 nan 8.310 nan 0.000 0.496 18 L N 1.639 122.742 121.223 -0.200 0.000 2.505 18 L HA 0.594 4.931 4.340 -0.006 0.000 0.259 18 L C -1.084 175.617 176.870 -0.281 0.000 0.952 18 L CA -0.307 54.400 54.840 -0.222 0.000 0.840 18 L CB 1.985 43.896 42.059 -0.247 0.000 1.358 18 L HN 0.718 nan 8.230 nan 0.000 0.409 19 R N 3.471 123.836 120.500 -0.225 0.000 2.480 19 R HA 0.795 5.132 4.340 -0.006 0.000 0.306 19 R C -1.712 174.482 176.300 -0.177 0.000 0.958 19 R CA -0.639 55.326 56.100 -0.225 0.000 0.861 19 R CB 1.131 31.332 30.300 -0.164 0.000 1.171 19 R HN 0.561 nan 8.270 nan 0.000 0.445 20 L N 2.466 123.543 121.223 -0.243 0.000 2.360 20 L HA 0.536 4.873 4.340 -0.006 0.000 0.271 20 L C 0.136 177.077 176.870 0.120 0.000 1.057 20 L CA -0.250 54.505 54.840 -0.142 0.000 0.803 20 L CB 1.730 43.563 42.059 -0.377 0.000 1.207 20 L HN 0.776 nan 8.230 nan 0.000 0.445 21 S N -0.318 115.519 115.700 0.228 0.000 2.599 21 S HA 0.742 5.209 4.470 -0.006 0.000 0.294 21 S C -0.875 173.877 174.600 0.254 0.000 1.094 21 S CA -0.831 57.513 58.200 0.239 0.000 0.931 21 S CB 1.803 65.103 63.200 0.166 0.000 1.093 21 S HN 0.798 nan 8.310 nan 0.000 0.488 22 c N 2.475 121.124 118.600 0.080 0.000 2.660 22 c HA 0.788 5.354 4.570 -0.006 0.000 0.336 22 c C 0.196 174.220 174.090 -0.110 0.000 1.058 22 c CA -0.078 56.248 56.329 -0.004 0.000 1.368 22 c CB -0.661 41.748 42.510 -0.169 0.000 1.884 22 c HN 1.209 nan 8.230 nan 0.000 0.454 23 A N 4.804 127.567 122.820 -0.096 0.000 2.328 23 A HA 0.769 5.085 4.320 -0.006 0.000 0.284 23 A C 0.501 178.009 177.584 -0.126 0.000 1.160 23 A CA 0.350 52.296 52.037 -0.152 0.000 0.818 23 A CB 0.517 19.449 19.000 -0.113 0.000 1.087 23 A HN 1.364 nan 8.150 nan 0.000 0.504 24 T N -0.540 113.889 114.554 -0.208 0.000 2.930 24 T HA 0.856 5.202 4.350 -0.006 0.000 0.290 24 T C -0.319 174.214 174.700 -0.278 0.000 1.052 24 T CA 0.049 62.057 62.100 -0.153 0.000 1.017 24 T CB 1.555 70.395 68.868 -0.046 0.000 1.137 24 T HN 1.930 nan 8.240 nan 0.000 0.511 25 S N -0.930 114.621 115.700 -0.248 0.000 2.567 25 S HA 0.661 5.128 4.470 -0.006 0.000 0.270 25 S C 0.532 175.016 174.600 -0.194 0.000 1.152 25 S CA -0.129 57.905 58.200 -0.277 0.000 0.835 25 S CB 0.883 63.984 63.200 -0.165 0.000 1.115 25 S HN 2.536 nan 8.310 nan 0.000 0.459 26 G N 0.385 109.080 108.800 -0.176 0.000 2.141 26 G HA2 0.005 3.962 3.960 -0.006 0.000 0.231 26 G HA3 0.005 3.962 3.960 -0.006 0.000 0.231 26 G C -0.272 174.683 174.900 0.092 0.000 0.984 26 G CA 0.467 45.543 45.100 -0.039 0.000 0.660 26 G HN 2.072 nan 8.290 nan 0.000 0.525 27 F N -2.221 117.709 119.950 -0.033 0.000 2.713 27 F HA 0.722 5.245 4.527 -0.006 0.000 0.311 27 F C -0.114 175.761 175.800 0.124 0.000 1.141 27 F CA -0.993 57.023 58.000 0.027 0.000 0.939 27 F CB 0.536 39.488 39.000 -0.080 0.000 1.325 27 F HN 0.009 nan 8.300 nan 0.000 0.453 28 T N 3.461 118.232 114.554 0.361 0.000 2.848 28 T HA 0.070 4.417 4.350 -0.006 0.000 0.283 28 T C 0.724 175.695 174.700 0.452 0.000 0.919 28 T CA 0.040 62.311 62.100 0.286 0.000 1.071 28 T CB -0.331 68.690 68.868 0.255 0.000 0.912 28 T HN 0.589 nan 8.240 nan 0.000 0.570 29 F N 3.977 123.942 119.950 0.025 0.000 2.065 29 F HA -0.229 4.294 4.527 -0.006 0.000 0.298 29 F C 2.665 178.652 175.800 0.311 0.000 1.112 29 F CA 2.305 60.363 58.000 0.097 0.000 1.212 29 F CB -0.813 38.127 39.000 -0.100 0.000 0.975 29 F HN 0.603 nan 8.300 nan 0.000 0.476 30 T N -2.925 111.795 114.554 0.277 0.000 3.007 30 T HA -0.147 4.200 4.350 -0.006 0.000 0.270 30 T C 1.494 176.271 174.700 0.128 0.000 1.107 30 T CA 1.354 63.588 62.100 0.222 0.000 1.118 30 T CB -0.576 68.466 68.868 0.290 0.000 0.889 30 T HN 0.197 nan 8.240 nan 0.000 0.506 31 D N 0.137 120.616 120.400 0.132 0.000 2.312 31 D HA 0.100 4.736 4.640 -0.006 0.000 0.211 31 D C -0.389 175.778 176.300 -0.221 0.000 0.964 31 D CA 0.634 54.598 54.000 -0.059 0.000 0.877 31 D CB -0.081 40.651 40.800 -0.114 0.000 0.924 31 D HN 0.528 nan 8.370 nan 0.000 0.515 32 Y N -0.411 119.921 120.300 0.053 0.000 2.377 32 Y HA 0.244 4.791 4.550 -0.005 0.000 0.339 32 Y C 0.123 176.045 175.900 0.036 0.000 1.011 32 Y CA -1.231 56.892 58.100 0.038 0.000 1.093 32 Y CB 0.800 39.279 38.460 0.031 0.000 1.201 32 Y HN -0.205 nan 8.280 nan 0.000 0.455 33 Y N 2.765 123.035 120.300 -0.050 0.000 2.511 33 Y HA 0.196 4.743 4.550 -0.006 0.000 0.347 33 Y C 0.192 176.053 175.900 -0.066 0.000 1.257 33 Y CA -0.558 57.462 58.100 -0.133 0.000 1.469 33 Y CB 0.376 38.670 38.460 -0.277 0.000 1.353 33 Y HN 0.338 nan 8.280 nan 0.000 0.617 34 M N 1.241 120.895 119.600 0.090 0.000 2.386 34 M HA 0.319 4.796 4.480 -0.006 0.000 0.293 34 M C -0.691 175.673 176.300 0.107 0.000 1.120 34 M CA -0.709 54.609 55.300 0.031 0.000 0.909 34 M CB 2.137 34.717 32.600 -0.033 0.000 1.661 34 M HN 0.485 nan 8.290 nan 0.000 0.452 35 S N 1.100 116.820 115.700 0.033 0.000 2.621 35 S HA 0.734 5.201 4.470 -0.006 0.000 0.302 35 S C -1.526 172.988 174.600 -0.143 0.000 1.093 35 S CA -0.512 57.773 58.200 0.143 0.000 1.017 35 S CB 1.368 64.771 63.200 0.338 0.000 1.077 35 S HN 0.570 nan 8.310 nan 0.000 0.517 36 W N 0.947 122.250 121.300 0.005 0.000 2.606 36 W HA 0.698 5.355 4.660 -0.006 0.000 0.332 36 W C -0.953 175.558 176.519 -0.014 0.000 1.052 36 W CA -0.491 56.876 57.345 0.038 0.000 1.223 36 W CB 1.235 30.753 29.460 0.096 0.000 1.383 36 W HN 0.272 nan 8.180 nan 0.000 0.524 37 V N 3.302 123.457 119.914 0.402 0.000 2.841 37 V HA 0.599 4.716 4.120 -0.006 0.000 0.310 37 V C -0.273 176.042 176.094 0.370 0.000 1.090 37 V CA -1.340 61.180 62.300 0.366 0.000 0.930 37 V CB 1.875 33.975 31.823 0.461 0.000 1.014 37 V HN 0.621 nan 8.190 nan 0.000 0.425 38 R N 2.843 123.439 120.500 0.160 0.000 2.919 38 R HA 0.866 5.203 4.340 -0.006 0.000 0.260 38 R C -1.054 175.267 176.300 0.036 0.000 1.067 38 R CA -0.961 55.066 56.100 -0.122 0.000 1.003 38 R CB 2.263 32.147 30.300 -0.694 0.000 1.192 38 R HN 0.630 nan 8.270 nan 0.000 0.488 39 Q N 1.230 121.008 119.800 -0.037 0.000 2.374 39 Q HA 0.368 4.705 4.340 -0.006 0.000 0.250 39 Q C -2.684 173.320 176.000 0.007 0.000 0.918 39 Q CA -2.080 53.760 55.803 0.062 0.000 0.778 39 Q CB 2.615 31.473 28.738 0.200 0.000 1.328 39 Q HN 0.453 nan 8.270 nan 0.000 0.445 40 P HA 0.133 nan 4.420 nan 0.000 0.269 40 P C -2.559 174.770 177.300 0.049 0.000 1.209 40 P CA -0.975 62.146 63.100 0.034 0.000 0.776 40 P CB 0.024 31.751 31.700 0.046 0.000 0.876 41 P HA -0.043 nan 4.420 nan 0.000 0.260 41 P C 1.068 178.403 177.300 0.058 0.000 1.172 41 P CA 1.573 64.707 63.100 0.057 0.000 0.760 41 P CB -0.246 31.494 31.700 0.067 0.000 0.773 42 G N 1.952 110.784 108.800 0.055 0.000 2.166 42 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.260 42 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.260 42 G C 0.186 175.113 174.900 0.045 0.000 0.986 42 G CA 0.243 45.373 45.100 0.049 0.000 0.683 42 G HN 0.553 nan 8.290 nan 0.000 0.527 43 K N -0.419 120.011 120.400 0.049 0.000 2.331 43 K HA 0.805 5.121 4.320 -0.006 0.000 0.238 43 K C 0.499 177.129 176.600 0.051 0.000 1.058 43 K CA -0.361 55.954 56.287 0.047 0.000 0.871 43 K CB 1.555 34.084 32.500 0.048 0.000 1.292 43 K HN 0.466 nan 8.250 nan 0.000 0.470 44 A N 0.944 123.795 122.820 0.051 0.000 2.366 44 A HA 0.311 4.628 4.320 -0.006 0.000 0.249 44 A C 0.121 177.754 177.584 0.082 0.000 1.084 44 A CA -0.414 51.657 52.037 0.056 0.000 0.794 44 A CB -0.147 18.886 19.000 0.054 0.000 1.034 44 A HN 0.572 nan 8.150 nan 0.000 0.491 45 L N 0.809 122.089 121.223 0.095 0.000 2.485 45 L HA 0.208 4.544 4.340 -0.006 0.000 0.275 45 L C 0.752 177.725 176.870 0.172 0.000 1.207 45 L CA 0.446 55.379 54.840 0.155 0.000 0.855 45 L CB 0.269 42.428 42.059 0.168 0.000 1.114 45 L HN 0.833 nan 8.230 nan 0.000 0.485 46 E N 2.725 123.044 120.200 0.198 0.000 2.241 46 E HA 0.125 4.471 4.350 -0.006 0.000 0.263 46 E C -1.513 175.251 176.600 0.275 0.000 0.882 46 E CA -0.813 55.709 56.400 0.203 0.000 0.769 46 E CB 1.132 30.909 29.700 0.128 0.000 1.185 46 E HN 0.480 nan 8.360 nan 0.000 0.415 47 W N 6.495 127.875 121.300 0.134 0.000 2.253 47 W HA 0.178 4.835 4.660 -0.006 0.000 0.322 47 W C -0.307 176.298 176.519 0.143 0.000 1.342 47 W CA -0.030 57.401 57.345 0.143 0.000 1.218 47 W CB 0.605 30.125 29.460 0.099 0.000 1.205 47 W HN 0.678 nan 8.180 nan 0.000 0.551 48 L N 5.199 126.068 121.223 -0.591 0.000 2.388 48 L HA 0.503 4.840 4.340 -0.006 0.000 0.209 48 L C 1.221 177.534 176.870 -0.928 0.000 1.061 48 L CA 0.565 55.122 54.840 -0.471 0.000 0.834 48 L CB -0.460 41.602 42.059 0.006 0.000 1.029 48 L HN 0.645 nan 8.230 nan 0.000 0.473 49 G N -0.179 107.644 108.800 -1.628 0.000 2.316 49 G HA2 0.373 4.330 3.960 -0.006 0.000 0.296 49 G HA3 0.373 4.330 3.960 -0.006 0.000 0.296 49 G C -1.982 172.675 174.900 -0.406 0.000 1.399 49 G CA -0.464 43.914 45.100 -1.204 0.000 0.833 49 G HN -0.098 nan 8.290 nan 0.000 0.565 50 F N -0.953 118.961 119.950 -0.060 0.000 2.643 50 F HA 0.913 5.437 4.527 -0.006 0.000 0.314 50 F C -1.156 174.649 175.800 0.007 0.000 1.096 50 F CA -2.659 55.428 58.000 0.145 0.000 0.953 50 F CB 1.252 40.495 39.000 0.405 0.000 1.345 50 F HN 0.700 nan 8.300 nan 0.000 0.468 51 I N 0.512 121.303 120.570 0.368 0.000 2.892 51 I HA 0.574 4.741 4.170 -0.006 0.000 0.306 51 I C 1.248 177.262 176.117 -0.172 0.000 1.078 51 I CA -0.726 60.665 61.300 0.152 0.000 1.032 51 I CB 2.211 40.304 38.000 0.155 0.000 1.229 51 I HN 1.068 nan 8.210 nan 0.000 0.435 52 G N 4.750 113.367 108.800 -0.305 0.000 2.550 52 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.359 52 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.359 52 G C 0.355 175.200 174.900 -0.092 0.000 0.811 52 G CA 1.295 46.267 45.100 -0.214 0.000 0.701 52 G HN 0.824 nan 8.290 nan 0.000 0.535 53 Y N -1.551 118.696 120.300 -0.089 0.000 3.491 53 Y HA -0.269 4.278 4.550 -0.005 0.000 0.215 53 Y C 1.653 177.526 175.900 -0.045 0.000 1.219 53 Y CA 0.720 58.770 58.100 -0.084 0.000 1.485 53 Y CB -2.842 35.606 38.460 -0.021 0.000 1.450 53 Y HN 0.668 nan 8.280 nan 0.000 0.603 54 T N -2.076 112.503 114.554 0.040 0.000 2.882 54 T HA 0.614 4.961 4.350 -0.006 0.000 0.287 54 T C 0.607 175.368 174.700 0.102 0.000 1.014 54 T CA -0.220 61.925 62.100 0.074 0.000 1.049 54 T CB 2.278 71.178 68.868 0.053 0.000 1.001 54 T HN 0.396 nan 8.240 nan 0.000 0.525 55 T N -0.228 114.400 114.554 0.122 0.000 2.925 55 T HA 0.715 5.062 4.350 -0.006 0.000 0.285 55 T C -0.929 173.740 174.700 -0.051 0.000 1.021 55 T CA -0.993 61.138 62.100 0.052 0.000 1.042 55 T CB 1.628 70.512 68.868 0.027 0.000 1.037 55 T HN 0.667 nan 8.240 nan 0.000 0.481 56 E N 0.680 120.675 120.200 -0.341 0.000 2.383 56 E HA 0.458 4.804 4.350 -0.006 0.000 0.275 56 E C -1.647 174.499 176.600 -0.756 0.000 0.918 56 E CA -0.588 55.578 56.400 -0.391 0.000 0.764 56 E CB 2.396 31.878 29.700 -0.363 0.000 1.252 56 E HN 0.771 nan 8.360 nan 0.000 0.449 57 Y N -0.386 119.896 120.300 -0.030 0.000 2.524 57 Y HA 0.224 4.771 4.550 -0.006 0.000 0.347 57 Y C 0.499 176.393 175.900 -0.009 0.000 1.005 57 Y CA -0.965 57.064 58.100 -0.119 0.000 1.025 57 Y CB 1.842 40.257 38.460 -0.075 0.000 1.275 57 Y HN 0.400 nan 8.280 nan 0.000 0.460 58 S N 1.454 117.194 115.700 0.067 0.000 2.560 58 S HA 0.072 4.539 4.470 -0.006 0.000 0.284 58 S C -2.122 172.542 174.600 0.107 0.000 1.327 58 S CA -0.850 57.467 58.200 0.193 0.000 1.055 58 S CB 0.977 64.264 63.200 0.145 0.000 0.868 58 S HN 0.496 nan 8.310 nan 0.000 0.506 59 P HA -0.185 nan 4.420 nan 0.000 0.218 59 P C 1.733 179.026 177.300 -0.011 0.000 1.146 59 P CA 1.709 64.834 63.100 0.042 0.000 0.820 59 P CB -0.191 31.536 31.700 0.045 0.000 0.778 60 S N -1.395 114.292 115.700 -0.021 0.000 2.423 60 S HA -0.090 4.377 4.470 -0.006 0.000 0.231 60 S C 1.593 176.078 174.600 -0.192 0.000 1.014 60 S CA 1.439 59.594 58.200 -0.076 0.000 0.965 60 S CB -1.216 61.956 63.200 -0.047 0.000 0.785 60 S HN 0.193 nan 8.310 nan 0.000 0.495 61 V N -3.318 116.449 119.914 -0.245 0.000 3.411 61 V HA 0.453 4.570 4.120 -0.006 0.000 0.287 61 V C 0.320 176.201 176.094 -0.355 0.000 1.543 61 V CA -0.610 61.395 62.300 -0.493 0.000 1.028 61 V CB -0.665 30.619 31.823 -0.898 0.000 0.840 61 V HN 0.252 nan 8.190 nan 0.000 0.435 62 K N 1.575 121.865 120.400 -0.184 0.000 2.504 62 K HA 0.318 4.634 4.320 -0.006 0.000 0.278 62 K C 1.379 177.856 176.600 -0.205 0.000 1.025 62 K CA 1.528 57.702 56.287 -0.187 0.000 1.093 62 K CB 0.056 32.544 32.500 -0.020 0.000 0.873 62 K HN 0.937 nan 8.250 nan 0.000 0.483 63 G N 3.449 112.091 108.800 -0.264 0.000 2.241 63 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.244 63 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.244 63 G C 0.916 175.734 174.900 -0.137 0.000 0.998 63 G CA 0.491 45.491 45.100 -0.168 0.000 0.621 63 G HN 0.691 nan 8.290 nan 0.000 0.519 64 R N -1.369 119.042 120.500 -0.148 0.000 2.310 64 R HA 0.475 4.812 4.340 -0.006 0.000 0.199 64 R C 0.063 176.500 176.300 0.228 0.000 0.891 64 R CA 0.070 56.163 56.100 -0.012 0.000 1.060 64 R CB 0.270 30.527 30.300 -0.072 0.000 1.188 64 R HN 0.168 nan 8.270 nan 0.000 0.607 65 F N 0.294 120.106 119.950 -0.231 0.000 2.458 65 F HA 0.476 5.000 4.527 -0.006 0.000 0.330 65 F C -0.124 175.482 175.800 -0.324 0.000 1.082 65 F CA -0.975 56.895 58.000 -0.217 0.000 0.995 65 F CB 2.097 41.016 39.000 -0.136 0.000 1.170 65 F HN -0.263 nan 8.300 nan 0.000 0.478 66 T N 3.976 118.540 114.554 0.018 0.000 2.881 66 T HA 0.618 4.964 4.350 -0.006 0.000 0.290 66 T C -0.387 174.433 174.700 0.200 0.000 1.000 66 T CA -0.404 61.740 62.100 0.074 0.000 0.978 66 T CB 1.434 70.310 68.868 0.014 0.000 0.997 66 T HN 0.252 nan 8.240 nan 0.000 0.443 67 I N 3.059 123.872 120.570 0.406 0.000 2.460 67 I HA 0.624 4.791 4.170 -0.006 0.000 0.298 67 I C 0.441 176.740 176.117 0.303 0.000 0.989 67 I CA -0.390 61.116 61.300 0.344 0.000 1.173 67 I CB 1.716 39.948 38.000 0.386 0.000 1.338 67 I HN 0.738 nan 8.210 nan 0.000 0.456 68 S N 6.016 121.911 115.700 0.325 0.000 2.685 68 S HA 0.829 5.296 4.470 -0.006 0.000 0.282 68 S C -0.920 173.892 174.600 0.354 0.000 1.159 68 S CA -1.028 57.346 58.200 0.290 0.000 0.833 68 S CB 2.559 65.897 63.200 0.230 0.000 1.151 68 S HN 0.769 nan 8.310 nan 0.000 0.485 69 R N -0.035 120.627 120.500 0.271 0.000 2.668 69 R HA 0.639 4.976 4.340 -0.006 0.000 0.272 69 R C -2.263 174.161 176.300 0.206 0.000 1.019 69 R CA -0.672 55.592 56.100 0.273 0.000 0.894 69 R CB 1.397 31.843 30.300 0.244 0.000 1.228 69 R HN 0.578 nan 8.270 nan 0.000 0.460 70 D N 1.167 121.682 120.400 0.192 0.000 2.427 70 D HA 0.238 4.875 4.640 -0.006 0.000 0.226 70 D C -0.361 175.953 176.300 0.023 0.000 1.076 70 D CA -0.584 53.474 54.000 0.098 0.000 0.849 70 D CB 1.132 42.014 40.800 0.136 0.000 1.052 70 D HN 0.677 nan 8.370 nan 0.000 0.515 71 N N 0.984 119.707 118.700 0.038 0.000 2.409 71 N HA -0.077 4.659 4.740 -0.006 0.000 0.179 71 N C 1.440 176.969 175.510 0.031 0.000 1.032 71 N CA 0.316 53.432 53.050 0.110 0.000 0.898 71 N CB 0.368 38.865 38.487 0.015 0.000 0.971 71 N HN 0.194 nan 8.380 nan 0.000 0.441 72 S N 0.859 116.552 115.700 -0.013 0.000 2.356 72 S HA -0.108 4.358 4.470 -0.006 0.000 0.223 72 S C 1.554 176.101 174.600 -0.089 0.000 1.032 72 S CA 1.084 59.266 58.200 -0.030 0.000 1.005 72 S CB -0.070 63.119 63.200 -0.018 0.000 0.867 72 S HN 0.412 nan 8.310 nan 0.000 0.449 73 Q N 0.287 120.001 119.800 -0.142 0.000 2.282 73 Q HA 0.292 4.628 4.340 -0.006 0.000 0.206 73 Q C -0.234 175.528 176.000 -0.397 0.000 0.878 73 Q CA -0.034 55.647 55.803 -0.203 0.000 0.944 73 Q CB 0.484 29.138 28.738 -0.139 0.000 1.100 73 Q HN 0.357 nan 8.270 nan 0.000 0.509 74 S N 0.828 116.137 115.700 -0.650 0.000 3.682 74 S HA -0.156 4.311 4.470 -0.006 0.000 0.354 74 S C -0.071 173.724 174.600 -1.341 0.000 1.034 74 S CA 0.517 57.838 58.200 -1.464 0.000 1.084 74 S CB -1.732 60.914 63.200 -0.924 0.000 0.903 74 S HN 0.384 nan 8.310 nan 0.000 0.470 75 I N 0.796 120.829 120.570 -0.895 0.000 2.474 75 I HA 0.610 4.777 4.170 -0.006 0.000 0.294 75 I C -0.103 175.772 176.117 -0.403 0.000 1.005 75 I CA -0.947 60.010 61.300 -0.572 0.000 1.113 75 I CB 1.620 39.326 38.000 -0.490 0.000 1.289 75 I HN 0.168 nan 8.210 nan 0.000 0.436 76 L N 6.968 128.041 121.223 -0.251 0.000 2.317 76 L HA 0.561 4.898 4.340 -0.006 0.000 0.281 76 L C -1.464 175.366 176.870 -0.067 0.000 1.024 76 L CA -0.014 54.829 54.840 0.006 0.000 0.810 76 L CB 0.981 43.118 42.059 0.130 0.000 1.240 76 L HN 0.304 nan 8.230 nan 0.000 0.427 77 Y N 4.500 125.069 120.300 0.448 0.000 2.524 77 Y HA 0.703 5.250 4.550 -0.006 0.000 0.344 77 Y C -0.841 175.180 175.900 0.201 0.000 1.012 77 Y CA -0.859 57.434 58.100 0.320 0.000 1.068 77 Y CB 1.990 40.526 38.460 0.126 0.000 1.249 77 Y HN 0.523 nan 8.280 nan 0.000 0.468 78 L N 2.792 123.942 121.223 -0.122 0.000 2.446 78 L HA 0.499 4.836 4.340 -0.006 0.000 0.268 78 L C -1.177 175.424 176.870 -0.449 0.000 0.975 78 L CA -0.619 53.865 54.840 -0.593 0.000 0.848 78 L CB 1.553 42.630 42.059 -1.636 0.000 1.225 78 L HN 0.664 nan 8.230 nan 0.000 0.410 79 Q N 5.029 124.653 119.800 -0.293 0.000 2.303 79 Q HA 0.631 4.968 4.340 -0.006 0.000 0.257 79 Q C -1.425 174.322 176.000 -0.421 0.000 0.941 79 Q CA 0.138 55.767 55.803 -0.291 0.000 0.931 79 Q CB 1.195 29.838 28.738 -0.158 0.000 1.215 79 Q HN 0.700 nan 8.270 nan 0.000 0.437 80 M N 3.889 123.157 119.600 -0.554 0.000 2.294 80 M HA 0.458 4.935 4.480 -0.006 0.000 0.335 80 M C -0.779 175.353 176.300 -0.279 0.000 1.079 80 M CA -0.628 54.241 55.300 -0.717 0.000 0.982 80 M CB 1.600 33.519 32.600 -1.135 0.000 1.651 80 M HN 0.492 nan 8.290 nan 0.000 0.437 81 N N 4.504 123.173 118.700 -0.052 0.000 2.898 81 N HA 0.500 5.237 4.740 -0.006 0.000 0.245 81 N C -1.689 173.864 175.510 0.071 0.000 1.185 81 N CA -0.281 52.769 53.050 0.001 0.000 0.879 81 N CB 1.318 39.808 38.487 0.004 0.000 1.157 81 N HN 0.369 nan 8.380 nan 0.000 0.503 82 L N 1.284 122.541 121.223 0.056 0.000 2.466 82 L HA 0.544 4.880 4.340 -0.006 0.000 0.258 82 L C -0.465 176.449 176.870 0.073 0.000 0.973 82 L CA -0.436 54.453 54.840 0.080 0.000 0.826 82 L CB 2.126 44.203 42.059 0.030 0.000 1.372 82 L HN 0.235 nan 8.230 nan 0.000 0.409 83 R N 0.818 121.374 120.500 0.093 0.000 2.888 83 R HA 0.696 5.032 4.340 -0.006 0.000 0.264 83 R C 0.616 176.970 176.300 0.091 0.000 1.045 83 R CA -0.169 55.977 56.100 0.076 0.000 0.962 83 R CB 1.201 31.537 30.300 0.061 0.000 1.210 83 R HN 0.662 nan 8.270 nan 0.000 0.479 84 A N 0.807 123.674 122.820 0.079 0.000 1.948 84 A HA -0.219 4.098 4.320 -0.006 0.000 0.220 84 A C 1.645 179.289 177.584 0.099 0.000 1.177 84 A CA 2.065 54.156 52.037 0.090 0.000 0.636 84 A CB -0.463 18.582 19.000 0.076 0.000 0.815 84 A HN 0.774 nan 8.150 nan 0.000 0.449 85 E N 0.319 120.572 120.200 0.088 0.000 2.333 85 E HA -0.222 4.125 4.350 -0.006 0.000 0.198 85 E C 0.393 177.066 176.600 0.122 0.000 1.007 85 E CA 1.420 57.873 56.400 0.088 0.000 0.845 85 E CB -0.368 29.369 29.700 0.063 0.000 0.766 85 E HN 0.623 nan 8.360 nan 0.000 0.507 86 D N 0.687 121.187 120.400 0.166 0.000 2.355 86 D HA 0.008 4.645 4.640 -0.006 0.000 0.218 86 D C 0.056 176.530 176.300 0.291 0.000 1.004 86 D CA 0.179 54.342 54.000 0.272 0.000 0.880 86 D CB 0.192 41.185 40.800 0.322 0.000 0.911 86 D HN -0.027 nan 8.370 nan 0.000 0.528 87 S N 0.735 116.552 115.700 0.196 0.000 2.515 87 S HA 0.421 4.888 4.470 -0.006 0.000 0.285 87 S C 0.293 174.989 174.600 0.159 0.000 1.265 87 S CA -0.272 58.037 58.200 0.181 0.000 1.079 87 S CB 0.972 64.257 63.200 0.142 0.000 0.877 87 S HN 0.355 nan 8.310 nan 0.000 0.493 88 A N 3.202 126.131 122.820 0.182 0.000 2.549 88 A HA 0.577 4.893 4.320 -0.006 0.000 0.291 88 A C -0.480 177.140 177.584 0.059 0.000 1.034 88 A CA -0.975 51.087 52.037 0.042 0.000 0.655 88 A CB 0.487 19.373 19.000 -0.189 0.000 1.299 88 A HN 0.494 nan 8.150 nan 0.000 0.427 89 T N 1.757 116.272 114.554 -0.066 0.000 2.794 89 T HA 0.515 4.862 4.350 -0.006 0.000 0.296 89 T C -1.073 173.460 174.700 -0.279 0.000 0.949 89 T CA 0.848 62.869 62.100 -0.131 0.000 1.101 89 T CB -0.277 68.461 68.868 -0.217 0.000 0.905 89 T HN 0.323 nan 8.240 nan 0.000 0.516 90 Y N 2.423 122.634 120.300 -0.149 0.000 2.331 90 Y HA 0.458 5.004 4.550 -0.006 0.000 0.338 90 Y C -0.358 175.569 175.900 0.045 0.000 0.992 90 Y CA -1.034 57.095 58.100 0.047 0.000 1.121 90 Y CB 0.831 39.349 38.460 0.098 0.000 1.184 90 Y HN 0.568 nan 8.280 nan 0.000 0.469 91 Y N 1.850 122.436 120.300 0.476 0.000 2.409 91 Y HA 0.518 5.064 4.550 -0.006 0.000 0.339 91 Y C 0.253 176.256 175.900 0.172 0.000 1.033 91 Y CA -1.465 56.859 58.100 0.374 0.000 1.094 91 Y CB 1.182 39.931 38.460 0.482 0.000 1.210 91 Y HN 0.690 nan 8.280 nan 0.000 0.456 92 c N 0.752 119.329 118.600 -0.038 0.000 2.364 92 c HA 0.997 5.564 4.570 -0.006 0.000 0.356 92 c C 0.066 173.961 174.090 -0.325 0.000 1.201 92 c CA -0.827 55.169 56.329 -0.556 0.000 2.227 92 c CB 0.154 42.095 42.510 -0.949 0.000 2.387 92 c HN 0.995 nan 8.230 nan 0.000 0.546 93 A N 2.419 124.950 122.820 -0.483 0.000 2.455 93 A HA 0.741 5.058 4.320 -0.006 0.000 0.300 93 A C -0.383 176.967 177.584 -0.391 0.000 1.040 93 A CA -0.638 51.021 52.037 -0.630 0.000 0.697 93 A CB 0.884 19.105 19.000 -1.297 0.000 1.265 93 A HN 1.001 nan 8.150 nan 0.000 0.407 94 R N 1.242 121.545 120.500 -0.329 0.000 2.537 94 R HA 0.213 4.550 4.340 -0.006 0.000 0.280 94 R C -0.638 175.540 176.300 -0.204 0.000 1.058 94 R CA 0.244 56.165 56.100 -0.299 0.000 1.057 94 R CB 0.429 30.412 30.300 -0.529 0.000 0.973 94 R HN 0.883 nan 8.270 nan 0.000 0.438 95 D N 0.441 120.812 120.400 -0.048 0.000 2.602 95 D HA 0.072 4.709 4.640 -0.006 0.000 0.228 95 D C -0.631 175.707 176.300 0.064 0.000 1.202 95 D CA -0.474 53.533 54.000 0.012 0.000 1.084 95 D CB 0.439 41.299 40.800 0.100 0.000 1.204 95 D HN 0.561 nan 8.370 nan 0.000 0.629 96 H N 0.259 119.162 119.070 -0.279 0.000 3.038 96 H HA -0.025 4.527 4.556 -0.006 0.000 0.338 96 H C -0.058 175.015 175.328 -0.425 0.000 1.041 96 H CA 0.591 56.307 56.048 -0.554 0.000 1.394 96 H CB 0.768 29.750 29.762 -1.300 0.000 1.357 96 H HN 0.321 nan 8.280 nan 0.000 0.600 97 D N 2.302 122.287 120.400 -0.690 0.000 2.501 97 D HA 0.127 4.764 4.640 -0.006 0.000 0.224 97 D C 1.309 177.115 176.300 -0.824 0.000 1.202 97 D CA 0.352 53.935 54.000 -0.696 0.000 0.829 97 D CB 0.378 40.775 40.800 -0.672 0.000 1.023 97 D HN 0.869 nan 8.370 nan 0.000 0.499 98 G N -0.054 107.818 108.800 -1.546 0.000 2.195 98 G HA2 -0.362 3.594 3.960 -0.006 0.000 0.246 98 G HA3 -0.362 3.594 3.960 -0.006 0.000 0.246 98 G C 0.449 174.600 174.900 -1.248 0.000 0.984 98 G CA 0.517 44.802 45.100 -1.358 0.000 0.633 98 G HN 0.421 nan 8.290 nan 0.000 0.525 99 Y N -2.483 117.454 120.300 -0.605 0.000 2.731 99 Y HA 0.535 5.082 4.550 -0.006 0.000 0.269 99 Y C 0.739 176.600 175.900 -0.064 0.000 1.156 99 Y CA -0.146 57.833 58.100 -0.201 0.000 1.191 99 Y CB 0.736 39.096 38.460 -0.167 0.000 1.382 99 Y HN 0.397 nan 8.280 nan 0.000 0.477 100 Y N -2.437 117.814 120.300 -0.082 0.000 2.853 100 Y HA -0.013 4.534 4.550 -0.006 0.000 0.372 100 Y C -1.660 174.226 175.900 -0.022 0.000 1.133 100 Y CA -1.437 56.666 58.100 0.006 0.000 1.993 100 Y CB -1.185 37.197 38.460 -0.131 0.000 1.721 100 Y HN 0.093 nan 8.280 nan 0.000 0.660 101 W N 1.431 122.787 121.300 0.094 0.000 2.936 101 W HA 0.705 5.361 4.660 -0.005 0.000 0.338 101 W C 0.506 177.083 176.519 0.096 0.000 1.121 101 W CA -0.630 56.743 57.345 0.046 0.000 1.209 101 W CB 1.692 31.121 29.460 -0.051 0.000 1.420 101 W HN 0.799 nan 8.180 nan 0.000 0.516 102 G N 1.230 110.233 108.800 0.338 0.000 2.653 102 G HA2 0.202 4.158 3.960 -0.006 0.000 0.265 102 G HA3 0.202 4.158 3.960 -0.006 0.000 0.265 102 G C 0.726 175.855 174.900 0.382 0.000 1.237 102 G CA -0.291 44.979 45.100 0.283 0.000 0.946 102 G HN 0.528 nan 8.290 nan 0.000 0.522 103 Q N -0.250 119.709 119.800 0.265 0.000 2.435 103 Q HA 0.208 4.545 4.340 -0.006 0.000 0.207 103 Q C 0.857 177.009 176.000 0.254 0.000 0.956 103 Q CA 1.082 57.032 55.803 0.245 0.000 0.917 103 Q CB -0.426 28.393 28.738 0.135 0.000 0.997 103 Q HN 1.871 nan 8.270 nan 0.000 0.497 104 G N 0.213 109.128 108.800 0.192 0.000 2.719 104 G HA2 -0.150 3.807 3.960 -0.006 0.000 0.686 104 G HA3 -0.150 3.807 3.960 -0.006 0.000 0.686 104 G C -1.109 173.770 174.900 -0.036 0.000 1.201 104 G CA -0.129 44.884 45.100 -0.144 0.000 0.768 104 G HN 0.334 nan 8.290 nan 0.000 0.629 105 T N 0.902 115.449 114.554 -0.012 0.000 2.848 105 T HA 0.577 4.923 4.350 -0.006 0.000 0.285 105 T C -0.277 174.449 174.700 0.043 0.000 0.995 105 T CA -0.477 61.641 62.100 0.029 0.000 0.970 105 T CB 1.159 70.065 68.868 0.065 0.000 0.976 105 T HN 1.386 nan 8.240 nan 0.000 0.441 106 L N 6.735 127.964 121.223 0.011 0.000 2.281 106 L HA 0.654 4.991 4.340 -0.006 0.000 0.285 106 L C -0.805 176.083 176.870 0.030 0.000 1.074 106 L CA -0.038 54.818 54.840 0.027 0.000 0.817 106 L CB 0.817 42.866 42.059 -0.018 0.000 1.168 106 L HN 0.449 nan 8.230 nan 0.000 0.434 107 V N 4.384 124.359 119.914 0.101 0.000 2.398 107 V HA 0.519 4.636 4.120 -0.006 0.000 0.286 107 V C 0.023 176.159 176.094 0.071 0.000 1.026 107 V CA -0.449 61.876 62.300 0.041 0.000 0.868 107 V CB 1.743 33.550 31.823 -0.026 0.000 0.982 107 V HN 0.838 nan 8.190 nan 0.000 0.443 108 T N 4.359 118.931 114.554 0.030 0.000 2.809 108 T HA 0.473 4.820 4.350 -0.006 0.000 0.284 108 T C -0.413 174.340 174.700 0.088 0.000 0.992 108 T CA -0.361 61.776 62.100 0.062 0.000 0.957 108 T CB 1.487 70.354 68.868 -0.002 0.000 0.942 108 T HN 0.316 nan 8.240 nan 0.000 0.439 109 V N 3.476 123.459 119.914 0.115 0.000 2.333 109 V HA 0.765 4.882 4.120 -0.006 0.000 0.274 109 V C 0.176 176.355 176.094 0.142 0.000 1.028 109 V CA -0.268 62.096 62.300 0.108 0.000 0.851 109 V CB 0.932 32.810 31.823 0.092 0.000 1.000 109 V HN 0.946 nan 8.190 nan 0.000 0.456 110 S N 3.467 119.256 115.700 0.149 0.000 2.578 110 S HA 0.656 5.122 4.470 -0.006 0.000 0.272 110 S C 0.423 175.090 174.600 0.113 0.000 1.145 110 S CA 0.268 58.565 58.200 0.162 0.000 0.835 110 S CB 1.876 65.275 63.200 0.331 0.000 1.104 110 S HN 0.899 nan 8.310 nan 0.000 0.458 111 A N 1.704 124.553 122.820 0.050 0.000 2.195 111 A HA 0.707 5.024 4.320 -0.006 0.000 0.210 111 A C 1.160 178.740 177.584 -0.006 0.000 1.165 111 A CA 0.759 52.807 52.037 0.019 0.000 0.806 111 A CB -0.782 18.215 19.000 -0.005 0.000 0.847 111 A HN 1.456 nan 8.150 nan 0.000 0.482 112 A N 0.587 123.370 122.820 -0.061 0.000 2.466 112 A HA 0.384 4.701 4.320 -0.006 0.000 0.238 112 A C 0.398 177.989 177.584 0.013 0.000 1.074 112 A CA 0.006 51.937 52.037 -0.178 0.000 0.774 112 A CB 0.081 18.674 19.000 -0.677 0.000 1.015 112 A HN 0.477 nan 8.150 nan 0.000 0.498 113 K N 0.435 120.843 120.400 0.013 0.000 2.126 113 K HA 0.309 4.625 4.320 -0.006 0.000 0.257 113 K C -0.008 176.729 176.600 0.229 0.000 1.007 113 K CA -0.115 56.233 56.287 0.102 0.000 0.928 113 K CB 0.596 33.132 32.500 0.059 0.000 1.013 113 K HN 0.710 nan 8.250 nan 0.000 0.473 114 T N 1.891 116.580 114.554 0.225 0.000 2.870 114 T HA 0.099 4.445 4.350 -0.006 0.000 0.300 114 T C -0.274 174.579 174.700 0.254 0.000 0.989 114 T CA 0.132 62.403 62.100 0.284 0.000 1.139 114 T CB 0.479 69.461 68.868 0.190 0.000 0.920 114 T HN 0.412 nan 8.240 nan 0.000 0.537 115 T N 6.341 121.088 114.554 0.322 0.000 2.881 115 T HA 0.445 4.792 4.350 -0.006 0.000 0.291 115 T C -2.574 172.250 174.700 0.207 0.000 0.990 115 T CA -1.255 60.975 62.100 0.218 0.000 0.976 115 T CB 1.849 70.819 68.868 0.170 0.000 0.970 115 T HN 0.335 nan 8.240 nan 0.000 0.438 116 P HA 0.308 nan 4.420 nan 0.000 0.274 116 P C -2.696 174.597 177.300 -0.011 0.000 1.231 116 P CA -1.646 61.509 63.100 0.092 0.000 0.790 116 P CB -0.058 31.705 31.700 0.104 0.000 0.951 117 P HA 0.137 nan 4.420 nan 0.000 0.276 117 P C -0.485 176.750 177.300 -0.109 0.000 1.244 117 P CA -0.180 62.877 63.100 -0.072 0.000 0.801 117 P CB 0.633 32.205 31.700 -0.213 0.000 1.006 118 S N 0.209 115.817 115.700 -0.154 0.000 2.508 118 S HA 0.378 4.844 4.470 -0.006 0.000 0.284 118 S C -0.103 174.153 174.600 -0.574 0.000 1.192 118 S CA -0.558 57.418 58.200 -0.372 0.000 1.070 118 S CB 0.643 63.600 63.200 -0.406 0.000 1.004 118 S HN 0.202 nan 8.310 nan 0.000 0.493 119 V N 4.625 124.192 119.914 -0.579 0.000 2.378 119 V HA 0.442 4.559 4.120 -0.006 0.000 0.288 119 V C -1.445 174.404 176.094 -0.409 0.000 1.016 119 V CA -0.649 61.400 62.300 -0.417 0.000 0.840 119 V CB 0.598 32.289 31.823 -0.220 0.000 0.994 119 V HN 0.776 nan 8.190 nan 0.000 0.431 120 Y N 6.001 126.316 120.300 0.024 0.000 2.409 120 Y HA 0.599 5.150 4.550 0.002 0.000 0.343 120 Y C -2.233 173.698 175.900 0.051 0.000 0.973 120 Y CA -3.286 54.836 58.100 0.037 0.000 1.064 120 Y CB 2.000 40.484 38.460 0.041 0.000 1.207 120 Y HN 0.407 nan 8.280 nan 0.000 0.452 121 P HA 0.282 nan 4.420 nan 0.000 0.278 121 P C -0.976 176.422 177.300 0.163 0.000 1.238 121 P CA -0.234 62.972 63.100 0.178 0.000 0.794 121 P CB 1.575 33.373 31.700 0.163 0.000 0.955 122 L N 2.089 123.401 121.223 0.148 0.000 2.324 122 L HA 0.614 4.950 4.340 -0.006 0.000 0.274 122 L C 0.252 177.143 176.870 0.036 0.000 1.012 122 L CA -0.630 54.268 54.840 0.097 0.000 0.859 122 L CB 1.257 43.378 42.059 0.103 0.000 1.224 122 L HN 0.386 nan 8.230 nan 0.000 0.429 123 A N 4.348 127.197 122.820 0.048 0.000 2.350 123 A HA 0.900 5.216 4.320 -0.006 0.000 0.324 123 A C -2.534 175.081 177.584 0.053 0.000 1.118 123 A CA -1.551 50.508 52.037 0.038 0.000 0.783 123 A CB 0.918 20.026 19.000 0.181 0.000 1.236 123 A HN 0.398 nan 8.150 nan 0.000 0.457 124 P HA 0.268 nan 4.420 nan 0.000 0.266 124 P C 0.629 177.985 177.300 0.093 0.000 1.195 124 P CA 0.375 63.512 63.100 0.061 0.000 0.768 124 P CB 0.630 32.378 31.700 0.079 0.000 0.838 125 G N 1.047 109.885 108.800 0.062 0.000 2.667 125 G HA2 0.100 4.057 3.960 -0.006 0.000 0.250 125 G HA3 0.100 4.057 3.960 -0.006 0.000 0.250 125 G C 0.397 175.333 174.900 0.062 0.000 1.212 125 G CA -0.531 44.603 45.100 0.057 0.000 0.874 125 G HN 0.430 nan 8.290 nan 0.000 0.561 126 S N 0.030 115.761 115.700 0.051 0.000 3.110 126 S HA 0.302 4.769 4.470 -0.006 0.000 0.253 126 S C 1.191 175.812 174.600 0.035 0.000 1.074 126 S CA 0.486 58.713 58.200 0.044 0.000 1.201 126 S CB -0.168 63.053 63.200 0.034 0.000 0.889 126 S HN 1.075 nan 8.310 nan 0.000 0.490 127 A N -0.403 122.439 122.820 0.037 0.000 2.654 127 A HA 0.648 4.964 4.320 -0.006 0.000 0.203 127 A C 0.741 178.344 177.584 0.031 0.000 1.306 127 A CA 0.176 52.231 52.037 0.029 0.000 1.041 127 A CB -0.452 18.561 19.000 0.022 0.000 1.217 127 A HN 0.541 nan 8.150 nan 0.000 0.510 132 S N 0.674 116.386 115.700 0.020 0.000 2.371 132 S HA 0.151 4.617 4.470 -0.006 0.000 0.224 132 S C 0.713 175.325 174.600 0.021 0.000 1.029 132 S CA 1.033 59.245 58.200 0.019 0.000 0.978 132 S CB 0.085 63.293 63.200 0.013 0.000 0.833 132 S HN 0.467 nan 8.310 nan 0.000 0.466 133 M N 1.196 120.803 119.600 0.013 0.000 2.478 133 M HA 0.562 5.038 4.480 -0.006 0.000 0.327 133 M C -0.816 175.486 176.300 0.002 0.000 1.187 133 M CA -0.879 54.422 55.300 0.001 0.000 1.022 133 M CB 1.589 34.183 32.600 -0.011 0.000 1.629 133 M HN 0.003 nan 8.290 nan 0.000 0.461 134 V N 1.942 121.846 119.914 -0.018 0.000 2.789 134 V HA 0.734 4.850 4.120 -0.006 0.000 0.311 134 V C -1.033 174.983 176.094 -0.130 0.000 1.073 134 V CA -0.261 62.014 62.300 -0.042 0.000 0.921 134 V CB 2.515 34.348 31.823 0.017 0.000 1.009 134 V HN 0.876 nan 8.190 nan 0.000 0.426 135 T N 7.721 122.190 114.554 -0.143 0.000 2.779 135 T HA 0.677 5.024 4.350 -0.006 0.000 0.280 135 T C -0.479 174.066 174.700 -0.259 0.000 0.987 135 T CA -0.190 61.801 62.100 -0.181 0.000 0.966 135 T CB 0.959 69.774 68.868 -0.087 0.000 0.933 135 T HN 0.534 nan 8.240 nan 0.000 0.442 136 L N 1.556 122.564 121.223 -0.358 0.000 2.256 136 L HA 0.994 5.331 4.340 -0.006 0.000 0.261 136 L C 0.563 177.305 176.870 -0.214 0.000 1.022 136 L CA -1.086 53.532 54.840 -0.369 0.000 0.828 136 L CB 2.158 43.863 42.059 -0.590 0.000 1.374 136 L HN 0.808 nan 8.230 nan 0.000 0.436 137 G N -0.949 107.861 108.800 0.018 0.000 2.600 137 G HA2 0.564 4.521 3.960 -0.006 0.000 0.293 137 G HA3 0.564 4.521 3.960 -0.006 0.000 0.293 137 G C -2.246 172.936 174.900 0.469 0.000 1.408 137 G CA -0.336 44.942 45.100 0.297 0.000 0.782 137 G HN 0.581 nan 8.290 nan 0.000 0.482 138 c N -0.405 118.452 118.600 0.428 0.000 2.609 138 c HA 0.697 5.264 4.570 -0.006 0.000 0.313 138 c C -0.564 173.632 174.090 0.176 0.000 1.175 138 c CA -0.607 55.845 56.329 0.205 0.000 1.434 138 c CB 0.950 43.455 42.510 -0.007 0.000 2.005 138 c HN 0.794 nan 8.230 nan 0.000 0.471 139 L N 4.216 125.532 121.223 0.156 0.000 2.272 139 L HA 0.709 5.046 4.340 -0.006 0.000 0.289 139 L C -0.629 176.288 176.870 0.078 0.000 1.032 139 L CA 0.182 55.116 54.840 0.157 0.000 0.810 139 L CB 1.150 43.344 42.059 0.225 0.000 1.205 139 L HN 0.513 nan 8.230 nan 0.000 0.422 140 V N 5.889 125.851 119.914 0.081 0.000 2.275 140 V HA 0.427 4.543 4.120 -0.006 0.000 0.272 140 V C -0.012 176.180 176.094 0.165 0.000 1.028 140 V CA -0.640 61.676 62.300 0.027 0.000 0.810 140 V CB 0.720 32.528 31.823 -0.025 0.000 1.043 140 V HN 0.751 nan 8.190 nan 0.000 0.453 141 K N 3.131 123.589 120.400 0.096 0.000 2.270 141 K HA 0.637 4.954 4.320 -0.006 0.000 0.255 141 K C 0.665 177.353 176.600 0.147 0.000 0.936 141 K CA 0.147 56.524 56.287 0.151 0.000 0.809 141 K CB 1.608 34.211 32.500 0.171 0.000 1.131 141 K HN 0.880 nan 8.250 nan 0.000 0.427 142 G N 3.578 112.446 108.800 0.114 0.000 2.289 142 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.280 142 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.280 142 G C -0.839 174.115 174.900 0.090 0.000 1.089 142 G CA 0.769 45.902 45.100 0.056 0.000 0.939 142 G HN 0.657 nan 8.290 nan 0.000 0.499 143 Y N -1.968 118.353 120.300 0.035 0.000 2.587 143 Y HA 0.894 5.440 4.550 -0.007 0.000 0.337 143 Y C -0.496 175.537 175.900 0.220 0.000 1.065 143 Y CA -3.063 55.018 58.100 -0.031 0.000 1.126 143 Y CB 1.568 39.813 38.460 -0.358 0.000 1.279 143 Y HN 0.422 nan 8.280 nan 0.000 0.489 144 F N 3.036 123.108 119.950 0.204 0.000 2.650 144 F HA 0.623 5.146 4.527 -0.006 0.000 0.310 144 F C -2.910 173.145 175.800 0.424 0.000 1.112 144 F CA -2.235 55.944 58.000 0.299 0.000 0.986 144 F CB 2.406 41.492 39.000 0.143 0.000 1.285 144 F HN 0.450 nan 8.300 nan 0.000 0.440 145 P HA 0.159 nan 4.420 nan 0.000 0.279 145 P C -0.836 176.409 177.300 -0.092 0.000 1.282 145 P CA -0.206 62.393 63.100 -0.834 0.000 0.788 145 P CB 0.883 32.213 31.700 -0.616 0.000 1.139 146 E N 0.354 120.378 120.200 -0.294 0.000 2.425 146 E HA 0.112 4.459 4.350 -0.006 0.000 0.258 146 E C -1.744 174.813 176.600 -0.071 0.000 1.151 146 E CA -0.704 55.613 56.400 -0.138 0.000 0.958 146 E CB -0.462 29.009 29.700 -0.381 0.000 0.968 146 E HN 0.455 nan 8.360 nan 0.000 0.451 147 P HA 0.302 nan 4.420 nan 0.000 0.292 147 P C -0.867 176.426 177.300 -0.012 0.000 1.304 147 P CA -0.538 62.548 63.100 -0.023 0.000 0.848 147 P CB 1.173 32.844 31.700 -0.048 0.000 1.260 148 V N -3.788 116.062 119.914 -0.107 0.000 2.914 148 V HA 0.832 4.949 4.120 -0.006 0.000 0.314 148 V C -0.281 175.740 176.094 -0.122 0.000 1.084 148 V CA -0.755 61.427 62.300 -0.196 0.000 0.963 148 V CB 1.152 32.686 31.823 -0.483 0.000 1.025 148 V HN 0.774 nan 8.190 nan 0.000 0.432 149 T N 0.149 114.634 114.554 -0.116 0.000 2.855 149 T HA 0.842 5.189 4.350 -0.006 0.000 0.281 149 T C -0.660 173.968 174.700 -0.121 0.000 1.007 149 T CA -0.719 61.327 62.100 -0.091 0.000 1.009 149 T CB 1.588 70.413 68.868 -0.071 0.000 0.983 149 T HN 0.998 nan 8.240 nan 0.000 0.455 150 V N 3.002 122.850 119.914 -0.110 0.000 2.638 150 V HA 0.753 4.869 4.120 -0.006 0.000 0.306 150 V C 0.344 176.342 176.094 -0.159 0.000 1.052 150 V CA -0.728 61.465 62.300 -0.178 0.000 0.885 150 V CB 1.792 33.518 31.823 -0.162 0.000 0.999 150 V HN 1.330 nan 8.190 nan 0.000 0.424 151 T N -0.095 114.313 114.554 -0.243 0.000 2.907 151 T HA 0.771 5.118 4.350 -0.006 0.000 0.290 151 T C -1.438 173.051 174.700 -0.353 0.000 1.066 151 T CA -0.749 61.257 62.100 -0.156 0.000 1.012 151 T CB 2.049 70.880 68.868 -0.062 0.000 1.184 151 T HN 0.463 nan 8.240 nan 0.000 0.522 152 W N 0.605 121.893 121.300 -0.020 0.000 2.739 152 W HA 0.532 5.187 4.660 -0.008 0.000 0.331 152 W C -0.249 176.266 176.519 -0.008 0.000 1.049 152 W CA -0.459 56.876 57.345 -0.016 0.000 1.234 152 W CB 1.099 30.543 29.460 -0.027 0.000 1.404 152 W HN 0.799 nan 8.180 nan 0.000 0.477 153 N N 2.074 120.900 118.700 0.210 0.000 2.699 153 N HA -0.242 4.495 4.740 -0.006 0.000 0.256 153 N C 0.241 175.797 175.510 0.077 0.000 0.993 153 N CA 1.690 54.818 53.050 0.130 0.000 0.759 153 N CB -1.539 37.036 38.487 0.147 0.000 0.906 153 N HN 0.538 nan 8.380 nan 0.000 0.541 154 S N -2.772 112.950 115.700 0.036 0.000 3.521 154 S HA -0.170 4.297 4.470 -0.006 0.000 0.328 154 S C 1.363 175.978 174.600 0.025 0.000 1.165 154 S CA 1.859 60.067 58.200 0.013 0.000 0.941 154 S CB -1.555 61.653 63.200 0.013 0.000 0.951 154 S HN 1.680 nan 8.310 nan 0.000 0.539 155 G N -0.408 108.421 108.800 0.049 0.000 2.175 155 G HA2 -0.321 3.635 3.960 -0.006 0.000 0.244 155 G HA3 -0.321 3.635 3.960 -0.006 0.000 0.244 155 G C 0.894 175.828 174.900 0.056 0.000 0.982 155 G CA 0.942 46.074 45.100 0.053 0.000 0.641 155 G HN 1.633 nan 8.290 nan 0.000 0.527 156 S N -0.694 115.043 115.700 0.061 0.000 2.436 156 S HA 0.335 4.802 4.470 -0.006 0.000 0.228 156 S C 1.101 175.732 174.600 0.053 0.000 1.014 156 S CA 0.507 58.737 58.200 0.050 0.000 0.950 156 S CB 0.068 63.296 63.200 0.046 0.000 0.784 156 S HN 0.545 nan 8.310 nan 0.000 0.504 157 L N 2.855 124.129 121.223 0.085 0.000 2.259 157 L HA 0.407 4.744 4.340 -0.006 0.000 0.288 157 L C 0.858 177.771 176.870 0.071 0.000 1.051 157 L CA -0.208 54.670 54.840 0.064 0.000 0.824 157 L CB 1.351 43.454 42.059 0.074 0.000 1.206 157 L HN 0.447 nan 8.230 nan 0.000 0.429 158 S N -0.751 114.960 115.700 0.018 0.000 2.691 158 S HA 0.076 4.543 4.470 -0.006 0.000 0.258 158 S C 0.737 175.308 174.600 -0.049 0.000 1.078 158 S CA -0.315 57.890 58.200 0.008 0.000 1.000 158 S CB 0.513 63.724 63.200 0.018 0.000 0.942 158 S HN 0.400 nan 8.310 nan 0.000 0.521 159 S N 1.107 116.771 115.700 -0.061 0.000 2.564 159 S HA 0.491 4.958 4.470 -0.006 0.000 0.278 159 S C 1.255 175.766 174.600 -0.148 0.000 1.333 159 S CA 0.776 58.922 58.200 -0.090 0.000 1.048 159 S CB 0.167 63.328 63.200 -0.063 0.000 0.900 159 S HN 1.589 nan 8.310 nan 0.000 0.505 160 G N 2.403 111.084 108.800 -0.198 0.000 2.153 160 G HA2 -0.203 3.754 3.960 -0.006 0.000 0.252 160 G HA3 -0.203 3.754 3.960 -0.006 0.000 0.252 160 G C -0.025 174.632 174.900 -0.404 0.000 0.994 160 G CA 0.252 45.186 45.100 -0.277 0.000 0.698 160 G HN 0.840 nan 8.290 nan 0.000 0.521 161 V N 1.668 121.343 119.914 -0.398 0.000 2.481 161 V HA 0.593 4.709 4.120 -0.006 0.000 0.286 161 V C 0.039 175.829 176.094 -0.506 0.000 1.042 161 V CA -0.886 61.196 62.300 -0.364 0.000 0.928 161 V CB 1.648 33.398 31.823 -0.122 0.000 0.986 161 V HN 0.353 nan 8.190 nan 0.000 0.462 162 H N 1.964 120.942 119.070 -0.154 0.000 2.800 162 H HA 0.401 4.954 4.556 -0.006 0.000 0.322 162 H C -0.520 174.583 175.328 -0.374 0.000 0.979 162 H CA -0.410 55.425 56.048 -0.354 0.000 1.277 162 H CB 1.892 31.329 29.762 -0.543 0.000 1.484 162 H HN 0.531 nan 8.280 nan 0.000 0.512 163 T N 5.148 119.592 114.554 -0.184 0.000 2.770 163 T HA 0.275 4.621 4.350 -0.006 0.000 0.297 163 T C 0.236 174.853 174.700 -0.138 0.000 0.997 163 T CA -0.514 61.552 62.100 -0.058 0.000 0.949 163 T CB -0.132 68.769 68.868 0.055 0.000 0.941 163 T HN 0.186 nan 8.240 nan 0.000 0.457 164 F N 4.389 124.413 119.950 0.123 0.000 2.456 164 F HA 0.340 4.867 4.527 -0.001 0.000 0.358 164 F C -1.652 174.203 175.800 0.092 0.000 1.095 164 F CA -2.406 55.652 58.000 0.097 0.000 1.216 164 F CB 0.044 39.097 39.000 0.088 0.000 1.125 164 F HN 0.332 nan 8.300 nan 0.000 0.549 165 P HA 0.083 nan 4.420 nan 0.000 0.266 165 P C -0.707 176.710 177.300 0.195 0.000 1.195 165 P CA -0.216 62.985 63.100 0.167 0.000 0.768 165 P CB 0.462 32.241 31.700 0.132 0.000 0.838 166 A N 3.004 125.928 122.820 0.173 0.000 2.498 166 A HA 0.320 4.637 4.320 -0.006 0.000 0.239 166 A C -0.131 177.604 177.584 0.252 0.000 1.068 166 A CA 0.093 52.260 52.037 0.217 0.000 0.766 166 A CB -0.068 19.021 19.000 0.148 0.000 1.003 166 A HN 0.386 nan 8.150 nan 0.000 0.497 167 V N 3.324 123.389 119.914 0.251 0.000 2.540 167 V HA 0.333 4.450 4.120 -0.006 0.000 0.302 167 V C -0.315 175.844 176.094 0.109 0.000 1.035 167 V CA -0.594 61.817 62.300 0.185 0.000 0.873 167 V CB 1.437 33.321 31.823 0.102 0.000 0.992 167 V HN 0.834 nan 8.190 nan 0.000 0.428 168 L N 5.057 126.268 121.223 -0.019 0.000 2.319 168 L HA 0.505 4.841 4.340 -0.006 0.000 0.280 168 L C -0.160 176.598 176.870 -0.186 0.000 1.099 168 L CA 0.870 55.499 54.840 -0.352 0.000 0.828 168 L CB 0.647 42.426 42.059 -0.466 0.000 1.150 168 L HN 0.747 nan 8.230 nan 0.000 0.442 169 Q N 3.064 122.748 119.800 -0.193 0.000 2.268 169 Q HA 0.292 4.629 4.340 -0.006 0.000 0.266 169 Q C -0.290 175.634 176.000 -0.127 0.000 1.006 169 Q CA -0.426 55.306 55.803 -0.118 0.000 0.824 169 Q CB 1.945 30.642 28.738 -0.068 0.000 1.306 169 Q HN 0.807 nan 8.270 nan 0.000 0.424 170 S N 1.625 117.260 115.700 -0.109 0.000 3.298 170 S HA -0.244 4.223 4.470 -0.006 0.000 0.273 170 S C -0.098 174.409 174.600 -0.155 0.000 0.804 170 S CA 1.175 59.307 58.200 -0.114 0.000 1.369 170 S CB -1.070 62.082 63.200 -0.080 0.000 0.993 170 S HN 0.995 nan 8.310 nan 0.000 0.449 171 D N -1.350 118.920 120.400 -0.216 0.000 2.911 171 D HA -0.148 4.489 4.640 -0.006 0.000 0.199 171 D C -0.246 175.855 176.300 -0.330 0.000 1.041 171 D CA 1.814 55.628 54.000 -0.309 0.000 1.013 171 D CB -1.092 39.540 40.800 -0.280 0.000 1.093 171 D HN 0.772 nan 8.370 nan 0.000 0.431 172 L N -0.026 121.044 121.223 -0.256 0.000 2.401 172 L HA 0.528 4.865 4.340 -0.006 0.000 0.266 172 L C -0.353 176.322 176.870 -0.325 0.000 0.991 172 L CA -1.099 53.628 54.840 -0.189 0.000 0.818 172 L CB 1.395 43.395 42.059 -0.099 0.000 1.321 172 L HN -0.170 nan 8.230 nan 0.000 0.413 173 Y N 0.385 120.489 120.300 -0.327 0.000 2.307 173 Y HA 0.496 5.043 4.550 -0.006 0.000 0.324 173 Y C 0.438 176.034 175.900 -0.507 0.000 1.238 173 Y CA -0.147 57.628 58.100 -0.541 0.000 1.280 173 Y CB 1.782 39.657 38.460 -0.975 0.000 1.248 173 Y HN 0.381 nan 8.280 nan 0.000 0.508 174 T N 4.374 118.930 114.554 0.003 0.000 2.952 174 T HA 0.631 4.978 4.350 -0.006 0.000 0.305 174 T C -1.464 173.379 174.700 0.238 0.000 1.064 174 T CA -0.697 61.495 62.100 0.152 0.000 1.008 174 T CB 1.223 70.151 68.868 0.101 0.000 1.078 174 T HN 0.469 nan 8.240 nan 0.000 0.459 175 L N 0.396 121.803 121.223 0.306 0.000 2.403 175 L HA 1.048 5.385 4.340 -0.006 0.000 0.253 175 L C -0.500 176.504 176.870 0.224 0.000 1.045 175 L CA -0.950 54.048 54.840 0.263 0.000 0.845 175 L CB 1.601 43.833 42.059 0.287 0.000 1.447 175 L HN 0.680 nan 8.230 nan 0.000 0.411 176 S N -0.478 115.383 115.700 0.268 0.000 2.627 176 S HA 0.907 5.373 4.470 -0.006 0.000 0.283 176 S C -0.726 174.143 174.600 0.448 0.000 1.127 176 S CA -0.347 58.023 58.200 0.284 0.000 0.863 176 S CB 1.411 64.720 63.200 0.181 0.000 1.121 176 S HN 1.197 nan 8.310 nan 0.000 0.479 177 S N 0.758 116.715 115.700 0.428 0.000 2.571 177 S HA 0.735 5.201 4.470 -0.006 0.000 0.284 177 S C -0.775 174.143 174.600 0.530 0.000 1.128 177 S CA -0.453 58.045 58.200 0.497 0.000 0.970 177 S CB 1.191 64.668 63.200 0.462 0.000 1.039 177 S HN 1.352 nan 8.310 nan 0.000 0.485 178 S N 2.810 118.751 115.700 0.401 0.000 2.549 178 S HA 0.852 5.319 4.470 -0.006 0.000 0.297 178 S C -0.748 173.711 174.600 -0.235 0.000 1.115 178 S CA -0.724 57.560 58.200 0.140 0.000 1.059 178 S CB 1.600 64.944 63.200 0.240 0.000 1.046 178 S HN 0.954 nan 8.310 nan 0.000 0.506 179 V N 1.778 121.341 119.914 -0.584 0.000 2.709 179 V HA 0.686 4.802 4.120 -0.006 0.000 0.308 179 V C -1.023 174.781 176.094 -0.482 0.000 1.062 179 V CA -0.179 61.666 62.300 -0.759 0.000 0.901 179 V CB 2.302 33.239 31.823 -1.478 0.000 1.003 179 V HN 1.135 nan 8.190 nan 0.000 0.425 180 T N 6.244 120.596 114.554 -0.337 0.000 2.786 180 T HA 0.657 5.003 4.350 -0.006 0.000 0.283 180 T C -0.503 174.086 174.700 -0.186 0.000 0.992 180 T CA -0.313 61.655 62.100 -0.220 0.000 0.954 180 T CB 1.234 70.023 68.868 -0.130 0.000 0.934 180 T HN 1.010 nan 8.240 nan 0.000 0.440 181 V N 1.610 121.431 119.914 -0.156 0.000 3.001 181 V HA 0.799 4.916 4.120 -0.006 0.000 0.314 181 V C -3.071 173.006 176.094 -0.028 0.000 1.099 181 V CA -3.511 58.736 62.300 -0.089 0.000 0.989 181 V CB 1.626 33.401 31.823 -0.080 0.000 1.040 181 V HN 0.437 nan 8.190 nan 0.000 0.434 182 P HA 0.138 nan 4.420 nan 0.000 0.265 182 P C 0.977 178.315 177.300 0.064 0.000 1.193 182 P CA 0.572 63.687 63.100 0.025 0.000 0.765 182 P CB 0.817 32.531 31.700 0.023 0.000 0.823 183 S N 1.229 116.970 115.700 0.070 0.000 2.447 183 S HA -0.149 4.317 4.470 -0.006 0.000 0.233 183 S C 1.657 176.319 174.600 0.103 0.000 1.006 183 S CA 1.284 59.553 58.200 0.114 0.000 0.957 183 S CB -1.200 62.057 63.200 0.094 0.000 0.773 183 S HN 0.500 nan 8.310 nan 0.000 0.507 184 S N 1.683 117.423 115.700 0.066 0.000 2.507 184 S HA -0.074 4.393 4.470 -0.006 0.000 0.235 184 S C 1.763 176.394 174.600 0.052 0.000 0.988 184 S CA 1.047 59.275 58.200 0.046 0.000 0.944 184 S CB -1.020 62.198 63.200 0.030 0.000 0.762 184 S HN 0.836 nan 8.310 nan 0.000 0.526 185 T N -4.284 110.324 114.554 0.089 0.000 3.014 185 T HA 0.243 4.590 4.350 -0.006 0.000 0.250 185 T C -0.207 174.599 174.700 0.176 0.000 1.060 185 T CA -0.555 61.607 62.100 0.102 0.000 1.040 185 T CB -0.266 68.656 68.868 0.089 0.000 0.971 185 T HN 0.561 nan 8.240 nan 0.000 0.497 186 W N 2.610 123.909 121.300 -0.001 0.000 2.883 186 W HA 0.549 5.205 4.660 -0.008 0.000 0.335 186 W C -2.429 174.094 176.519 0.007 0.000 1.083 186 W CA -2.341 55.008 57.345 0.006 0.000 1.233 186 W CB 2.193 31.653 29.460 0.001 0.000 1.412 186 W HN -0.226 nan 8.180 nan 0.000 0.490 187 P HA -0.089 nan 4.420 nan 0.000 0.245 187 P C 1.574 178.615 177.300 -0.431 0.000 1.212 187 P CA 1.139 63.523 63.100 -1.194 0.000 0.774 187 P CB 0.417 31.411 31.700 -1.177 0.000 0.999 188 S N 0.438 116.004 115.700 -0.224 0.000 2.407 188 S HA -0.226 4.241 4.470 -0.006 0.000 0.244 188 S C 0.804 175.374 174.600 -0.049 0.000 1.077 188 S CA 1.422 59.564 58.200 -0.096 0.000 1.159 188 S CB -0.547 62.630 63.200 -0.039 0.000 1.045 188 S HN 0.288 nan 8.310 nan 0.000 0.438 189 E N 0.367 120.572 120.200 0.008 0.000 2.222 189 E HA 0.411 4.758 4.350 -0.006 0.000 0.272 189 E C -0.494 176.178 176.600 0.120 0.000 0.982 189 E CA -0.350 56.085 56.400 0.059 0.000 0.842 189 E CB 1.565 31.315 29.700 0.084 0.000 1.144 189 E HN 0.239 nan 8.360 nan 0.000 0.397 190 T N 1.007 115.636 114.554 0.124 0.000 2.919 190 T HA 0.259 4.606 4.350 -0.006 0.000 0.302 190 T C -0.741 174.115 174.700 0.261 0.000 1.031 190 T CA -0.427 61.785 62.100 0.186 0.000 1.127 190 T CB 0.242 69.186 68.868 0.126 0.000 0.952 190 T HN 0.124 nan 8.240 nan 0.000 0.540 191 V N 5.292 125.424 119.914 0.363 0.000 2.483 191 V HA 0.528 4.644 4.120 -0.006 0.000 0.297 191 V C -0.027 176.267 176.094 0.333 0.000 1.027 191 V CA -0.714 61.777 62.300 0.320 0.000 0.855 191 V CB 2.120 34.061 31.823 0.197 0.000 0.995 191 V HN 1.045 nan 8.190 nan 0.000 0.424 192 T N 3.505 118.249 114.554 0.317 0.000 2.881 192 T HA 0.374 4.721 4.350 -0.006 0.000 0.290 192 T C -0.296 174.408 174.700 0.007 0.000 1.000 192 T CA -0.451 61.752 62.100 0.172 0.000 0.978 192 T CB 1.262 70.183 68.868 0.088 0.000 0.997 192 T HN 0.958 nan 8.240 nan 0.000 0.443 193 c N 3.503 121.884 118.600 -0.366 0.000 2.388 193 c HA 0.703 5.270 4.570 -0.006 0.000 0.362 193 c C -0.055 173.750 174.090 -0.474 0.000 1.266 193 c CA -1.103 54.654 56.329 -0.952 0.000 2.028 193 c CB -0.348 41.259 42.510 -1.505 0.000 2.440 193 c HN 0.776 nan 8.230 nan 0.000 0.547 194 N N 2.856 121.299 118.700 -0.429 0.000 2.446 194 N HA 0.517 5.254 4.740 -0.006 0.000 0.265 194 N C -1.128 174.230 175.510 -0.253 0.000 0.975 194 N CA -0.255 52.646 53.050 -0.249 0.000 0.928 194 N CB 1.999 40.388 38.487 -0.164 0.000 1.160 194 N HN 0.646 nan 8.380 nan 0.000 0.495 195 V N 0.890 120.680 119.914 -0.207 0.000 2.495 195 V HA 0.759 4.876 4.120 -0.006 0.000 0.298 195 V C -0.102 175.909 176.094 -0.140 0.000 1.031 195 V CA -0.841 61.345 62.300 -0.191 0.000 0.871 195 V CB 1.506 33.205 31.823 -0.206 0.000 0.988 195 V HN 0.783 nan 8.190 nan 0.000 0.432 196 A N 2.744 125.488 122.820 -0.127 0.000 2.365 196 A HA 0.787 5.104 4.320 -0.006 0.000 0.318 196 A C -1.109 176.433 177.584 -0.069 0.000 1.091 196 A CA -0.516 51.468 52.037 -0.089 0.000 0.763 196 A CB 1.114 20.066 19.000 -0.080 0.000 1.248 196 A HN 1.034 nan 8.150 nan 0.000 0.442 197 H N 3.291 122.264 119.070 -0.161 0.000 2.791 197 H HA 0.462 5.016 4.556 -0.004 0.000 0.272 197 H C -2.470 172.799 175.328 -0.099 0.000 1.188 197 H CA -2.006 53.940 56.048 -0.170 0.000 1.436 197 H CB 1.486 31.131 29.762 -0.194 0.000 1.467 197 H HN 0.298 nan 8.280 nan 0.000 0.500 198 P HA -0.162 nan 4.420 nan 0.000 0.216 198 P C 1.275 178.387 177.300 -0.314 0.000 1.150 198 P CA 1.907 64.868 63.100 -0.233 0.000 0.837 198 P CB 0.205 31.805 31.700 -0.167 0.000 0.786 199 A N -0.018 122.467 122.820 -0.558 0.000 1.972 199 A HA -0.150 4.167 4.320 -0.006 0.000 0.219 199 A C 2.068 179.496 177.584 -0.261 0.000 1.169 199 A CA 2.193 53.988 52.037 -0.404 0.000 0.635 199 A CB -1.272 17.492 19.000 -0.393 0.000 0.810 199 A HN 0.361 nan 8.150 nan 0.000 0.446 200 S N -2.124 113.401 115.700 -0.293 0.000 2.575 200 S HA 0.302 4.769 4.470 -0.006 0.000 0.237 200 S C 0.514 175.096 174.600 -0.030 0.000 0.975 200 S CA 0.678 58.860 58.200 -0.030 0.000 0.960 200 S CB -0.285 63.025 63.200 0.184 0.000 0.822 200 S HN 0.696 nan 8.310 nan 0.000 0.472 201 S N 0.993 116.640 115.700 -0.088 0.000 3.477 201 S HA -0.153 4.313 4.470 -0.006 0.000 0.357 201 S C 0.307 174.890 174.600 -0.029 0.000 1.083 201 S CA 1.099 59.264 58.200 -0.059 0.000 1.042 201 S CB -2.391 60.784 63.200 -0.041 0.000 0.911 201 S HN 0.773 nan 8.310 nan 0.000 0.490 202 T N 2.605 117.156 114.554 -0.006 0.000 2.851 202 T HA 0.329 4.676 4.350 -0.006 0.000 0.298 202 T C 0.305 174.992 174.700 -0.022 0.000 0.977 202 T CA 0.091 62.197 62.100 0.009 0.000 1.126 202 T CB 0.592 69.492 68.868 0.053 0.000 0.916 202 T HN 0.237 nan 8.240 nan 0.000 0.529 203 K N 2.504 122.885 120.400 -0.032 0.000 2.426 203 K HA 0.655 4.972 4.320 -0.006 0.000 0.254 203 K C -1.409 175.160 176.600 -0.052 0.000 0.936 203 K CA -0.751 55.508 56.287 -0.047 0.000 0.801 203 K CB 2.289 34.764 32.500 -0.041 0.000 1.139 203 K HN 0.270 nan 8.250 nan 0.000 0.424 204 V N 2.762 122.633 119.914 -0.073 0.000 2.686 204 V HA 0.264 4.380 4.120 -0.006 0.000 0.306 204 V C -1.154 174.885 176.094 -0.091 0.000 1.065 204 V CA -0.947 61.307 62.300 -0.077 0.000 0.894 204 V CB 2.131 33.895 31.823 -0.099 0.000 1.004 204 V HN 0.723 nan 8.190 nan 0.000 0.424 205 D N 3.683 124.042 120.400 -0.069 0.000 2.308 205 D HA 0.469 5.105 4.640 -0.006 0.000 0.242 205 D C -0.514 175.756 176.300 -0.051 0.000 1.059 205 D CA -0.561 53.396 54.000 -0.071 0.000 0.830 205 D CB 2.545 43.320 40.800 -0.042 0.000 1.161 205 D HN 0.359 nan 8.370 nan 0.000 0.494 206 K N 1.845 122.205 120.400 -0.066 0.000 2.483 206 K HA 0.193 4.510 4.320 -0.006 0.000 0.256 206 K C -0.606 176.015 176.600 0.035 0.000 0.961 206 K CA -0.722 55.556 56.287 -0.015 0.000 0.873 206 K CB 1.134 33.617 32.500 -0.028 0.000 1.107 206 K HN 0.111 nan 8.250 nan 0.000 0.432 207 K N 5.401 125.847 120.400 0.078 0.000 2.322 207 K HA 0.187 4.504 4.320 -0.006 0.000 0.283 207 K C -0.273 176.442 176.600 0.192 0.000 1.042 207 K CA -0.557 55.813 56.287 0.138 0.000 0.958 207 K CB 0.488 33.062 32.500 0.122 0.000 0.984 207 K HN 0.545 nan 8.250 nan 0.000 0.473 208 I N 5.650 126.386 120.570 0.276 0.000 2.347 208 I HA 0.049 4.216 4.170 -0.006 0.000 0.294 208 I C 0.204 176.619 176.117 0.497 0.000 1.090 208 I CA -0.201 61.295 61.300 0.327 0.000 1.314 208 I CB 0.315 38.449 38.000 0.223 0.000 1.423 208 I HN 0.320 nan 8.210 nan 0.000 0.503 209 V N 9.957 130.088 119.914 0.362 0.000 2.481 209 V HA 0.500 4.616 4.120 -0.006 0.000 0.286 209 V C -1.837 174.460 176.094 0.338 0.000 1.042 209 V CA -1.754 60.716 62.300 0.283 0.000 0.928 209 V CB 1.859 33.771 31.823 0.149 0.000 0.986 209 V HN 0.586 nan 8.190 nan 0.000 0.462 210 P HA 0.208 nan 4.420 nan 0.000 0.269 210 P C 0.114 177.471 177.300 0.095 0.000 1.215 210 P CA -0.320 62.840 63.100 0.100 0.000 0.780 210 P CB 0.629 32.154 31.700 -0.292 0.000 0.898 211 R N 1.073 121.646 120.500 0.122 0.000 2.083 211 R HA -0.050 4.287 4.340 -0.006 0.000 0.237 211 R C 0.988 177.310 176.300 0.037 0.000 1.137 211 R CA 1.407 57.554 56.100 0.080 0.000 0.951 211 R CB -0.923 29.426 30.300 0.082 0.000 0.851 211 R HN 0.591 nan 8.270 nan 0.000 0.434 212 D N -0.742 119.667 120.400 0.015 0.000 2.261 212 D HA 0.243 4.880 4.640 -0.006 0.000 0.289 212 D C 0.860 177.144 176.300 -0.027 0.000 1.162 212 D CA 0.286 54.283 54.000 -0.005 0.000 1.089 212 D CB 0.099 40.894 40.800 -0.009 0.000 1.162 212 D HN 0.102 nan 8.370 nan 0.000 0.521 213 C N 0.000 119.276 119.300 -0.040 0.000 2.653 213 C HA 0.000 4.457 4.460 -0.006 0.000 0.325 213 C CA 0.000 58.979 59.018 -0.065 0.000 1.963 213 C CB 0.000 27.670 27.740 -0.117 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568