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 1vps_1_C DATA FIRST_RESID 32 DATA SEQUENCE GGMEVLDLVT GPDSVTEIEA FLNPRMGQPP TPESLTEGGQ YYGWSRGINL DATA SEQUENCE ATSDTEDSPG NNTLPTWSMA KLQLPMLNED LTCDTLQMWE AVSVKTEVVG DATA SEQUENCE SGSLLDVHGF NKPTDTVNTK GISTPVEGSQ YHVFAVGGEP LDLQGLVTDA DATA SEQUENCE RTKYKEEGVV TIKTITKKDM VNKDQVLNPI SKAKLDKDGM YPVEIWHPDP DATA SEQUENCE AKNENTRYFG NYTGGTTTPP VLQFTNTLTT VLLDENGVGP LCKGEGLYLS DATA SEQUENCE CVDIMGWRVT RNYDVHHWRG LPRYFKITLR KRWVK 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 32 G C 0.000 174.908 174.900 0.013 0.000 0.946 32 G CA 0.000 45.108 45.100 0.013 0.000 0.502 33 G N 0.075 108.883 108.800 0.013 0.000 2.298 33 G HA2 0.421 4.381 3.960 -0.000 0.000 0.263 33 G HA3 0.421 4.381 3.960 -0.000 0.000 0.263 33 G C 0.362 175.271 174.900 0.016 0.000 1.229 33 G CA -0.054 45.053 45.100 0.012 0.000 0.976 33 G HN 0.416 nan 8.290 nan 0.000 0.459 34 M N 2.359 121.967 119.600 0.013 0.000 3.763 34 M HA 0.113 4.593 4.480 -0.000 0.000 0.183 34 M C 0.668 176.979 176.300 0.018 0.000 1.544 34 M CA -0.100 55.209 55.300 0.016 0.000 1.722 34 M CB -0.779 31.827 32.600 0.011 0.000 1.155 34 M HN 0.614 nan 8.290 nan 0.000 0.528 35 E N 0.186 120.400 120.200 0.024 0.000 2.175 35 E HA 0.396 4.746 4.350 -0.000 0.000 0.278 35 E C -1.273 175.350 176.600 0.038 0.000 0.969 35 E CA -0.631 55.784 56.400 0.025 0.000 0.796 35 E CB 1.214 30.926 29.700 0.021 0.000 1.104 35 E HN 0.189 nan 8.360 nan 0.000 0.395 36 V N 6.503 126.439 119.914 0.037 0.000 2.406 36 V HA 0.227 4.347 4.120 -0.000 0.000 0.272 36 V C 0.586 176.716 176.094 0.060 0.000 1.043 36 V CA -0.230 62.100 62.300 0.050 0.000 0.915 36 V CB 0.536 32.382 31.823 0.040 0.000 0.988 36 V HN 0.699 nan 8.190 nan 0.000 0.466 37 L N 2.269 123.549 121.223 0.095 0.000 2.783 37 L HA 0.600 4.940 4.340 -0.000 0.000 0.205 37 L C 0.222 177.172 176.870 0.133 0.000 1.985 37 L CA -0.974 53.928 54.840 0.104 0.000 2.546 37 L CB 0.352 42.483 42.059 0.120 0.000 2.829 37 L HN 0.426 nan 8.230 nan 0.000 0.614 38 D N 0.496 121.006 120.400 0.183 0.000 2.377 38 D HA 0.355 4.995 4.640 -0.000 0.000 0.245 38 D C -0.313 176.146 176.300 0.266 0.000 1.196 38 D CA -0.133 53.990 54.000 0.206 0.000 0.962 38 D CB 0.698 41.614 40.800 0.193 0.000 1.127 38 D HN 0.115 nan 8.370 nan 0.000 0.471 39 L N 0.661 121.983 121.223 0.165 0.000 2.349 39 L HA 0.221 4.561 4.340 -0.000 0.000 0.275 39 L C 0.106 177.026 176.870 0.083 0.000 1.115 39 L CA -0.880 54.002 54.840 0.071 0.000 0.820 39 L CB 0.909 42.996 42.059 0.046 0.000 1.135 39 L HN -0.021 nan 8.230 nan 0.000 0.445 40 V N 1.819 121.644 119.914 -0.148 0.000 2.637 40 V HA 0.202 4.322 4.120 -0.000 0.000 0.296 40 V C 0.688 176.754 176.094 -0.047 0.000 1.046 40 V CA -0.240 61.938 62.300 -0.203 0.000 1.066 40 V CB 1.153 32.621 31.823 -0.591 0.000 0.968 40 V HN 0.963 nan 8.190 nan 0.000 0.483 41 T N 1.143 115.725 114.554 0.047 0.000 2.940 41 T HA 0.919 5.269 4.350 -0.000 0.000 0.288 41 T C 0.081 174.797 174.700 0.026 0.000 1.045 41 T CA -0.025 62.098 62.100 0.038 0.000 1.018 41 T CB 1.861 70.768 68.868 0.064 0.000 1.151 41 T HN 1.811 nan 8.240 nan 0.000 0.529 42 G N 0.917 109.730 108.800 0.022 0.000 2.434 42 G HA2 0.173 4.133 3.960 -0.000 0.000 0.671 42 G HA3 0.173 4.133 3.960 -0.000 0.000 0.671 42 G C -3.137 171.771 174.900 0.012 0.000 1.280 42 G CA -1.022 44.089 45.100 0.019 0.000 0.975 42 G HN 0.845 nan 8.290 nan 0.000 0.510 43 P HA 0.338 nan 4.420 nan 0.000 0.264 43 P C -0.320 176.991 177.300 0.019 0.000 1.193 43 P CA 0.963 64.074 63.100 0.019 0.000 0.763 43 P CB 0.298 32.009 31.700 0.018 0.000 0.810 44 D N 0.870 121.294 120.400 0.041 0.000 2.945 44 D HA -0.148 4.492 4.640 -0.000 0.000 0.225 44 D C 0.669 177.019 176.300 0.083 0.000 1.158 44 D CA 1.494 55.539 54.000 0.075 0.000 0.805 44 D CB -1.739 39.105 40.800 0.074 0.000 1.098 44 D HN 0.524 nan 8.370 nan 0.000 0.426 45 S N -1.948 113.773 115.700 0.035 0.000 2.528 45 S HA 0.265 4.735 4.470 -0.000 0.000 0.219 45 S C 0.760 175.411 174.600 0.085 0.000 0.985 45 S CA -0.073 58.106 58.200 -0.034 0.000 0.914 45 S CB 1.012 64.170 63.200 -0.069 0.000 0.776 45 S HN 0.155 nan 8.310 nan 0.000 0.526 46 V N 0.685 120.703 119.914 0.174 0.000 2.735 46 V HA 0.742 4.862 4.120 -0.000 0.000 0.310 46 V C -0.260 175.956 176.094 0.203 0.000 1.061 46 V CA -0.401 62.028 62.300 0.216 0.000 0.913 46 V CB 1.913 33.803 31.823 0.111 0.000 1.005 46 V HN 0.374 nan 8.190 nan 0.000 0.428 47 T N 2.725 117.359 114.554 0.133 0.000 2.816 47 T HA 0.574 4.924 4.350 -0.000 0.000 0.299 47 T C -1.760 172.888 174.700 -0.087 0.000 1.230 47 T CA -0.460 61.621 62.100 -0.032 0.000 1.007 47 T CB 2.091 70.830 68.868 -0.215 0.000 1.289 47 T HN 0.822 nan 8.240 nan 0.000 0.508 48 E N 1.884 122.024 120.200 -0.099 0.000 2.275 48 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 48 E C -1.382 175.152 176.600 -0.110 0.000 0.882 48 E CA -0.725 55.627 56.400 -0.080 0.000 0.758 48 E CB 1.093 30.778 29.700 -0.026 0.000 1.195 48 E HN 0.385 nan 8.360 nan 0.000 0.419 49 I N 3.195 123.692 120.570 -0.122 0.000 2.509 49 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 49 I C -0.272 175.780 176.117 -0.107 0.000 1.020 49 I CA -0.482 60.737 61.300 -0.135 0.000 1.088 49 I CB 1.808 39.693 38.000 -0.190 0.000 1.267 49 I HN 0.652 nan 8.210 nan 0.000 0.430 50 E N 3.684 123.830 120.200 -0.090 0.000 2.277 50 E HA 0.865 5.215 4.350 -0.000 0.000 0.266 50 E C -1.152 175.394 176.600 -0.091 0.000 0.901 50 E CA -0.857 55.483 56.400 -0.099 0.000 0.782 50 E CB 3.118 32.837 29.700 0.033 0.000 1.228 50 E HN 0.724 nan 8.360 nan 0.000 0.424 51 A N 1.592 124.342 122.820 -0.117 0.000 2.583 51 A HA 0.563 4.883 4.320 -0.000 0.000 0.292 51 A C -1.888 175.756 177.584 0.099 0.000 1.045 51 A CA -0.899 51.102 52.037 -0.060 0.000 0.672 51 A CB 0.632 19.515 19.000 -0.196 0.000 1.283 51 A HN 0.541 nan 8.150 nan 0.000 0.419 52 F N -0.228 119.776 119.950 0.090 0.000 2.551 52 F HA 0.892 5.419 4.527 -0.000 0.000 0.316 52 F C -1.389 174.498 175.800 0.144 0.000 1.089 52 F CA -1.460 56.645 58.000 0.176 0.000 0.915 52 F CB 1.270 40.381 39.000 0.185 0.000 1.186 52 F HN 0.277 nan 8.300 nan 0.000 0.456 53 L N 4.117 125.516 121.223 0.294 0.000 2.319 53 L HA 0.410 4.750 4.340 -0.000 0.000 0.281 53 L C -0.411 176.608 176.870 0.247 0.000 1.005 53 L CA -0.566 54.377 54.840 0.172 0.000 0.828 53 L CB 1.210 43.400 42.059 0.218 0.000 1.227 53 L HN 0.626 nan 8.230 nan 0.000 0.415 54 N N 4.604 123.438 118.700 0.223 0.000 2.525 54 N HA 0.314 5.054 4.740 -0.000 0.000 0.271 54 N C -2.350 173.235 175.510 0.124 0.000 1.194 54 N CA -1.118 52.049 53.050 0.195 0.000 0.964 54 N CB 0.870 39.494 38.487 0.229 0.000 1.126 54 N HN 0.330 nan 8.380 nan 0.000 0.452 55 P HA 0.151 nan 4.420 nan 0.000 0.272 55 P C -0.609 176.732 177.300 0.069 0.000 1.223 55 P CA -0.178 62.938 63.100 0.026 0.000 0.784 55 P CB 0.828 32.493 31.700 -0.059 0.000 0.923 56 R N 2.962 123.507 120.500 0.076 0.000 2.724 56 R HA 0.284 4.624 4.340 -0.000 0.000 0.284 56 R C 0.860 177.207 176.300 0.080 0.000 1.481 56 R CA -0.601 55.571 56.100 0.120 0.000 1.652 56 R CB 0.439 30.818 30.300 0.132 0.000 1.175 56 R HN 0.466 nan 8.270 nan 0.000 0.613 57 M N -0.809 118.849 119.600 0.097 0.000 2.562 57 M HA 0.138 4.618 4.480 -0.000 0.000 0.257 57 M C 1.134 177.537 176.300 0.173 0.000 1.099 57 M CA 0.913 56.272 55.300 0.098 0.000 1.099 57 M CB 0.063 32.757 32.600 0.156 0.000 1.427 57 M HN 0.651 nan 8.290 nan 0.000 0.489 58 G N -0.601 108.320 108.800 0.202 0.000 4.077 58 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.199 58 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.199 58 G C 0.099 175.132 174.900 0.220 0.000 1.302 58 G CA -0.519 44.705 45.100 0.207 0.000 0.918 58 G HN 0.374 nan 8.290 nan 0.000 0.369 59 Q N 3.036 123.012 119.800 0.293 0.000 2.295 59 Q HA 0.603 4.943 4.340 -0.000 0.000 0.259 59 Q C -2.361 173.812 176.000 0.288 0.000 0.976 59 Q CA -1.768 54.212 55.803 0.296 0.000 0.923 59 Q CB 1.272 30.256 28.738 0.409 0.000 1.185 59 Q HN 0.297 nan 8.270 nan 0.000 0.410 60 P HA 0.112 nan 4.420 nan 0.000 0.273 60 P C -2.193 174.993 177.300 -0.190 0.000 1.250 60 P CA -1.091 62.041 63.100 0.053 0.000 0.793 60 P CB 0.315 32.031 31.700 0.027 0.000 1.011 61 P HA -0.064 nan 4.420 nan 0.000 0.220 61 P C 0.152 177.161 177.300 -0.484 0.000 1.148 61 P CA 1.468 63.974 63.100 -0.989 0.000 0.803 61 P CB -0.109 31.275 31.700 -0.528 0.000 0.782 62 T N -4.328 110.094 114.554 -0.219 0.000 2.908 62 T HA 0.554 4.904 4.350 -0.000 0.000 0.290 62 T C -2.874 171.805 174.700 -0.035 0.000 1.034 62 T CA -2.574 59.466 62.100 -0.100 0.000 1.010 62 T CB 1.578 70.411 68.868 -0.059 0.000 1.068 62 T HN -0.209 nan 8.240 nan 0.000 0.481 63 P HA 0.170 nan 4.420 nan 0.000 0.271 63 P C 0.560 177.858 177.300 -0.003 0.000 1.218 63 P CA -0.296 62.806 63.100 0.002 0.000 0.780 63 P CB 0.990 32.705 31.700 0.026 0.000 0.901 64 E N 0.435 120.632 120.200 -0.006 0.000 2.285 64 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 64 E C 0.777 177.394 176.600 0.028 0.000 0.997 64 E CA -0.117 56.286 56.400 0.006 0.000 0.845 64 E CB -0.309 29.397 29.700 0.009 0.000 0.782 64 E HN 0.333 nan 8.360 nan 0.000 0.491 65 S N 0.758 116.473 115.700 0.025 0.000 2.626 65 S HA -0.067 4.403 4.470 -0.000 0.000 0.303 65 S C 0.870 175.483 174.600 0.022 0.000 1.256 65 S CA -0.281 57.933 58.200 0.023 0.000 1.069 65 S CB 0.270 63.484 63.200 0.023 0.000 0.807 65 S HN 0.377 nan 8.310 nan 0.000 0.500 66 L N 4.425 125.652 121.223 0.008 0.000 2.650 66 L HA 0.053 4.393 4.340 -0.000 0.000 0.235 66 L C 2.032 178.876 176.870 -0.043 0.000 1.149 66 L CA 0.862 55.692 54.840 -0.018 0.000 0.887 66 L CB -0.785 41.262 42.059 -0.020 0.000 1.021 66 L HN 0.928 nan 8.230 nan 0.000 0.441 67 T N -6.507 108.038 114.554 -0.015 0.000 2.964 67 T HA 0.091 4.441 4.350 -0.000 0.000 0.250 67 T C 1.293 176.010 174.700 0.029 0.000 0.982 67 T CA -0.257 61.837 62.100 -0.010 0.000 0.959 67 T CB 0.259 69.124 68.868 -0.005 0.000 1.141 67 T HN -0.008 nan 8.240 nan 0.000 0.494 68 E N 1.323 121.549 120.200 0.043 0.000 2.444 68 E HA 0.412 4.762 4.350 -0.000 0.000 0.191 68 E C 1.449 178.121 176.600 0.119 0.000 1.041 68 E CA 0.556 56.999 56.400 0.072 0.000 0.883 68 E CB 0.512 30.243 29.700 0.052 0.000 1.024 68 E HN 0.753 nan 8.360 nan 0.000 0.470 69 G N -0.005 108.887 108.800 0.152 0.000 2.705 69 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.193 69 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.193 69 G C 1.295 176.342 174.900 0.246 0.000 1.015 69 G CA -0.061 45.207 45.100 0.281 0.000 0.743 69 G HN 0.367 nan 8.290 nan 0.000 0.476 70 G N 1.291 110.166 108.800 0.126 0.000 2.479 70 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.220 70 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.220 70 G C 1.655 176.627 174.900 0.121 0.000 1.115 70 G CA 1.820 46.996 45.100 0.126 0.000 0.757 70 G HN 0.820 nan 8.290 nan 0.000 0.560 71 Q N -0.142 119.627 119.800 -0.051 0.000 2.437 71 Q HA -0.099 4.241 4.340 -0.000 0.000 0.210 71 Q C 1.170 177.011 176.000 -0.264 0.000 0.972 71 Q CA 0.905 56.581 55.803 -0.212 0.000 0.903 71 Q CB -0.452 28.040 28.738 -0.411 0.000 0.967 71 Q HN 0.600 nan 8.270 nan 0.000 0.486 72 Y N -0.737 119.661 120.300 0.163 0.000 2.457 72 Y HA 0.151 4.701 4.550 -0.000 0.000 0.263 72 Y C 0.303 176.502 175.900 0.498 0.000 1.164 72 Y CA -1.073 57.168 58.100 0.234 0.000 1.274 72 Y CB -0.032 38.552 38.460 0.206 0.000 1.097 72 Y HN 0.035 nan 8.280 nan 0.000 0.523 73 Y N 1.790 122.319 120.300 0.381 0.000 2.650 73 Y HA 0.354 4.904 4.550 -0.000 0.000 0.331 73 Y C 1.216 177.311 175.900 0.324 0.000 1.165 73 Y CA 0.561 58.846 58.100 0.308 0.000 1.473 73 Y CB 0.213 38.790 38.460 0.196 0.000 1.224 73 Y HN 0.393 nan 8.280 nan 0.000 0.533 74 G N 3.140 111.926 108.800 -0.023 0.000 2.184 74 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.206 74 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.206 74 G C -0.555 174.178 174.900 -0.279 0.000 0.995 74 G CA -0.133 44.783 45.100 -0.307 0.000 0.651 74 G HN 0.587 nan 8.290 nan 0.000 0.511 75 W N 0.528 121.936 121.300 0.181 0.000 3.040 75 W HA 0.741 5.401 4.660 -0.000 0.000 0.344 75 W C 0.598 177.322 176.519 0.341 0.000 1.201 75 W CA -0.276 57.236 57.345 0.278 0.000 1.119 75 W CB 0.763 30.412 29.460 0.313 0.000 1.478 75 W HN 0.525 nan 8.180 nan 0.000 0.586 76 S N 0.916 117.027 115.700 0.685 0.000 2.730 76 S HA 0.673 5.143 4.470 -0.000 0.000 0.284 76 S C 0.109 175.001 174.600 0.487 0.000 1.153 76 S CA -0.873 57.642 58.200 0.525 0.000 0.995 76 S CB 1.133 64.704 63.200 0.619 0.000 1.058 76 S HN 0.335 nan 8.310 nan 0.000 0.552 77 R N 0.133 120.781 120.500 0.246 0.000 2.580 77 R HA 0.440 4.780 4.340 -0.000 0.000 0.267 77 R C 0.941 177.141 176.300 -0.167 0.000 1.125 77 R CA -0.174 55.941 56.100 0.024 0.000 1.188 77 R CB -0.388 29.876 30.300 -0.060 0.000 1.155 77 R HN 0.950 nan 8.270 nan 0.000 0.586 78 G N 1.152 109.704 108.800 -0.414 0.000 2.225 78 G HA2 0.042 4.002 3.960 -0.000 0.000 0.245 78 G HA3 0.042 4.002 3.960 -0.000 0.000 0.245 78 G C 0.377 175.134 174.900 -0.239 0.000 1.249 78 G CA -0.288 44.484 45.100 -0.547 0.000 0.919 78 G HN 0.425 nan 8.290 nan 0.000 0.486 79 I N 2.922 123.358 120.570 -0.224 0.000 2.587 79 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 79 I C 0.505 176.552 176.117 -0.117 0.000 1.134 79 I CA -0.241 60.986 61.300 -0.122 0.000 1.410 79 I CB 0.242 38.122 38.000 -0.200 0.000 1.392 79 I HN 0.585 nan 8.210 nan 0.000 0.545 80 N N 8.400 127.061 118.700 -0.066 0.000 2.421 80 N HA 0.419 5.159 4.740 -0.000 0.000 0.285 80 N C -1.021 174.446 175.510 -0.071 0.000 1.027 80 N CA -0.623 52.387 53.050 -0.067 0.000 0.918 80 N CB 1.859 40.320 38.487 -0.042 0.000 1.152 80 N HN 0.437 nan 8.380 nan 0.000 0.485 81 L N 0.856 122.025 121.223 -0.089 0.000 2.399 81 L HA 0.544 4.884 4.340 -0.000 0.000 0.265 81 L C 1.077 177.900 176.870 -0.079 0.000 1.089 81 L CA -1.268 53.517 54.840 -0.093 0.000 0.802 81 L CB 0.954 42.944 42.059 -0.114 0.000 1.180 81 L HN 0.619 nan 8.230 nan 0.000 0.454 82 A N 0.375 123.148 122.820 -0.077 0.000 2.483 82 A HA 0.260 4.580 4.320 -0.000 0.000 0.238 82 A C 1.047 178.590 177.584 -0.069 0.000 1.070 82 A CA 0.284 52.278 52.037 -0.073 0.000 0.770 82 A CB 0.135 19.092 19.000 -0.072 0.000 1.008 82 A HN 0.898 nan 8.150 nan 0.000 0.497 83 T N -1.594 112.923 114.554 -0.062 0.000 3.065 83 T HA 0.365 4.715 4.350 -0.000 0.000 0.252 83 T C 0.565 175.234 174.700 -0.053 0.000 1.099 83 T CA 0.666 62.731 62.100 -0.058 0.000 1.063 83 T CB -0.585 68.252 68.868 -0.052 0.000 0.948 83 T HN 1.780 nan 8.240 nan 0.000 0.506 84 S N -0.177 115.492 115.700 -0.052 0.000 2.636 84 S HA 0.324 4.794 4.470 -0.000 0.000 0.266 84 S C -0.083 174.489 174.600 -0.047 0.000 1.147 84 S CA -0.218 57.954 58.200 -0.046 0.000 0.815 84 S CB 0.953 64.129 63.200 -0.040 0.000 1.119 84 S HN -0.012 nan 8.310 nan 0.000 0.470 85 D N 0.654 121.030 120.400 -0.041 0.000 2.309 85 D HA -0.041 4.599 4.640 -0.000 0.000 0.212 85 D C 1.509 177.784 176.300 -0.042 0.000 0.968 85 D CA 2.134 56.110 54.000 -0.040 0.000 0.882 85 D CB 0.017 40.797 40.800 -0.033 0.000 0.918 85 D HN 0.728 nan 8.370 nan 0.000 0.503 86 T N -3.731 110.798 114.554 -0.041 0.000 3.040 86 T HA 0.223 4.573 4.350 -0.000 0.000 0.266 86 T C 0.216 174.887 174.700 -0.048 0.000 1.005 86 T CA -0.499 61.576 62.100 -0.042 0.000 0.906 86 T CB 0.386 69.234 68.868 -0.033 0.000 1.082 86 T HN -0.138 nan 8.240 nan 0.000 0.531 87 E N 2.316 122.484 120.200 -0.053 0.000 2.593 87 E HA 0.328 4.678 4.350 -0.000 0.000 0.232 87 E C -1.549 175.009 176.600 -0.071 0.000 1.026 87 E CA -0.218 56.148 56.400 -0.058 0.000 0.772 87 E CB 1.280 30.951 29.700 -0.048 0.000 1.310 87 E HN 0.317 nan 8.360 nan 0.000 0.413 88 D N 0.937 121.282 120.400 -0.092 0.000 2.446 88 D HA 0.200 4.840 4.640 -0.000 0.000 0.251 88 D C -1.009 175.204 176.300 -0.145 0.000 1.137 88 D CA -0.509 53.423 54.000 -0.114 0.000 0.890 88 D CB 0.634 41.356 40.800 -0.129 0.000 1.071 88 D HN -0.135 nan 8.370 nan 0.000 0.528 89 S N 5.362 120.998 115.700 -0.106 0.000 2.426 89 S HA 0.377 4.847 4.470 -0.000 0.000 0.236 89 S C -2.391 172.173 174.600 -0.060 0.000 1.368 89 S CA -1.042 57.101 58.200 -0.095 0.000 1.154 89 S CB 1.132 64.298 63.200 -0.058 0.000 1.037 89 S HN 0.434 nan 8.310 nan 0.000 0.481 90 P HA 0.230 nan 4.420 nan 0.000 0.275 90 P C 0.363 177.696 177.300 0.055 0.000 1.227 90 P CA -0.099 63.007 63.100 0.011 0.000 0.781 90 P CB 0.658 32.385 31.700 0.046 0.000 0.906 91 G N 2.500 111.334 108.800 0.057 0.000 2.442 91 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.249 91 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.249 91 G C 0.998 175.958 174.900 0.100 0.000 1.263 91 G CA -0.435 44.705 45.100 0.065 0.000 0.846 91 G HN 0.412 nan 8.290 nan 0.000 0.555 92 N N 1.357 120.114 118.700 0.096 0.000 2.149 92 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 92 N C 1.934 177.510 175.510 0.111 0.000 1.019 92 N CA 1.527 54.639 53.050 0.104 0.000 0.857 92 N CB -0.132 38.404 38.487 0.081 0.000 0.997 92 N HN 0.718 nan 8.380 nan 0.000 0.426 93 N N 0.016 118.779 118.700 0.104 0.000 2.515 93 N HA -0.050 4.690 4.740 -0.000 0.000 0.191 93 N C 0.800 176.405 175.510 0.158 0.000 1.182 93 N CA 0.848 53.973 53.050 0.124 0.000 0.879 93 N CB -0.651 37.898 38.487 0.104 0.000 0.984 93 N HN 0.289 nan 8.380 nan 0.000 0.453 94 T N -3.303 111.351 114.554 0.166 0.000 3.044 94 T HA 0.305 4.655 4.350 -0.000 0.000 0.260 94 T C 0.267 175.153 174.700 0.310 0.000 1.019 94 T CA -0.451 61.792 62.100 0.238 0.000 0.921 94 T CB -0.136 68.835 68.868 0.172 0.000 1.053 94 T HN 0.058 nan 8.240 nan 0.000 0.533 95 L N 2.412 123.753 121.223 0.197 0.000 2.276 95 L HA 0.513 4.853 4.340 -0.000 0.000 0.286 95 L C -2.741 174.129 176.870 -0.001 0.000 1.024 95 L CA -2.541 52.369 54.840 0.116 0.000 0.826 95 L CB 1.581 43.715 42.059 0.125 0.000 1.211 95 L HN -0.111 nan 8.230 nan 0.000 0.422 96 P HA 0.129 nan 4.420 nan 0.000 0.271 96 P C -0.474 176.743 177.300 -0.138 0.000 1.216 96 P CA -0.081 62.881 63.100 -0.231 0.000 0.771 96 P CB 0.947 32.319 31.700 -0.546 0.000 0.864 97 T N -0.931 113.599 114.554 -0.040 0.000 2.926 97 T HA 0.483 4.833 4.350 -0.000 0.000 0.289 97 T C -0.810 173.942 174.700 0.087 0.000 1.054 97 T CA -0.938 61.202 62.100 0.066 0.000 1.015 97 T CB 0.591 69.548 68.868 0.148 0.000 1.167 97 T HN 0.162 nan 8.240 nan 0.000 0.526 98 W N 1.272 122.639 121.300 0.112 0.000 2.190 98 W HA 0.475 5.135 4.660 -0.000 0.000 0.330 98 W C 0.566 177.139 176.519 0.090 0.000 1.299 98 W CA 0.042 57.445 57.345 0.097 0.000 1.215 98 W CB 0.601 30.103 29.460 0.070 0.000 1.147 98 W HN 0.572 nan 8.180 nan 0.000 0.563 99 S N 3.542 119.463 115.700 0.367 0.000 2.541 99 S HA 0.739 5.209 4.470 -0.000 0.000 0.283 99 S C -0.378 174.366 174.600 0.240 0.000 1.196 99 S CA -0.762 57.587 58.200 0.250 0.000 1.062 99 S CB 0.976 64.301 63.200 0.208 0.000 1.009 99 S HN 0.375 nan 8.310 nan 0.000 0.502 100 M N 1.140 120.819 119.600 0.131 0.000 2.534 100 M HA 0.894 5.374 4.480 -0.000 0.000 0.280 100 M C -1.620 174.669 176.300 -0.019 0.000 1.217 100 M CA -0.846 54.487 55.300 0.056 0.000 0.893 100 M CB 1.186 33.811 32.600 0.042 0.000 1.730 100 M HN 0.540 nan 8.290 nan 0.000 0.483 101 A N 1.557 124.321 122.820 -0.094 0.000 2.520 101 A HA 0.820 5.140 4.320 -0.000 0.000 0.298 101 A C -1.711 175.719 177.584 -0.257 0.000 1.051 101 A CA -0.809 51.128 52.037 -0.167 0.000 0.690 101 A CB 1.699 20.568 19.000 -0.218 0.000 1.281 101 A HN 0.986 nan 8.150 nan 0.000 0.402 102 K N 3.138 123.346 120.400 -0.321 0.000 2.367 102 K HA 0.654 4.974 4.320 -0.000 0.000 0.263 102 K C -1.534 174.832 176.600 -0.390 0.000 1.000 102 K CA -0.377 55.578 56.287 -0.554 0.000 0.891 102 K CB 0.534 32.675 32.500 -0.599 0.000 1.117 102 K HN 0.688 nan 8.250 nan 0.000 0.443 103 L N 3.781 124.778 121.223 -0.377 0.000 2.317 103 L HA 0.333 4.673 4.340 -0.000 0.000 0.281 103 L C 0.099 176.819 176.870 -0.250 0.000 1.024 103 L CA -1.165 53.509 54.840 -0.278 0.000 0.810 103 L CB 1.708 43.611 42.059 -0.261 0.000 1.240 103 L HN 0.514 nan 8.230 nan 0.000 0.427 104 Q N 3.425 123.107 119.800 -0.196 0.000 2.288 104 Q HA 0.516 4.856 4.340 -0.000 0.000 0.254 104 Q C -0.552 175.342 176.000 -0.178 0.000 0.932 104 Q CA -0.054 55.654 55.803 -0.158 0.000 0.902 104 Q CB 1.922 30.593 28.738 -0.112 0.000 1.203 104 Q HN 0.489 nan 8.270 nan 0.000 0.415 105 L N 3.558 124.674 121.223 -0.178 0.000 2.332 105 L HA 0.542 4.882 4.340 -0.000 0.000 0.269 105 L C -1.908 174.901 176.870 -0.101 0.000 1.016 105 L CA -2.154 52.515 54.840 -0.285 0.000 0.809 105 L CB 1.266 43.014 42.059 -0.518 0.000 1.280 105 L HN 0.424 nan 8.230 nan 0.000 0.447 106 P HA 0.067 nan 4.420 nan 0.000 0.269 106 P C -0.507 176.977 177.300 0.307 0.000 1.215 106 P CA -0.379 62.800 63.100 0.132 0.000 0.780 106 P CB 0.575 32.375 31.700 0.167 0.000 0.898 107 M N 1.647 121.350 119.600 0.172 0.000 2.219 107 M HA 0.086 4.566 4.480 -0.000 0.000 0.307 107 M C 1.262 177.616 176.300 0.090 0.000 1.116 107 M CA 0.735 56.110 55.300 0.126 0.000 1.181 107 M CB -0.157 32.479 32.600 0.060 0.000 1.410 107 M HN 0.410 nan 8.290 nan 0.000 0.454 108 L N 0.116 121.341 121.223 0.003 0.000 3.794 108 L HA 0.226 4.566 4.340 -0.000 0.000 0.185 108 L C 0.353 177.168 176.870 -0.092 0.000 1.179 108 L CA -0.484 54.287 54.840 -0.115 0.000 0.903 108 L CB -0.437 41.478 42.059 -0.241 0.000 1.582 108 L HN 0.531 nan 8.230 nan 0.000 0.677 109 N N 2.041 120.694 118.700 -0.079 0.000 2.483 109 N HA 0.019 4.759 4.740 -0.000 0.000 0.264 109 N C 0.250 175.751 175.510 -0.015 0.000 1.197 109 N CA 0.142 53.166 53.050 -0.044 0.000 0.927 109 N CB 1.645 40.114 38.487 -0.030 0.000 1.065 109 N HN 0.313 nan 8.380 nan 0.000 0.461 110 E N 0.879 121.076 120.200 -0.004 0.000 2.057 110 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 110 E C -0.188 176.417 176.600 0.008 0.000 0.959 110 E CA 0.682 57.084 56.400 0.004 0.000 0.828 110 E CB -0.223 29.481 29.700 0.007 0.000 0.800 110 E HN 0.553 nan 8.360 nan 0.000 0.460 111 D N 1.166 121.575 120.400 0.015 0.000 2.402 111 D HA 0.068 4.708 4.640 -0.000 0.000 0.235 111 D C 1.058 177.368 176.300 0.017 0.000 1.226 111 D CA 0.036 54.045 54.000 0.016 0.000 0.918 111 D CB 0.166 40.978 40.800 0.020 0.000 1.043 111 D HN -0.030 nan 8.370 nan 0.000 0.506 112 L N 2.256 123.486 121.223 0.012 0.000 2.191 112 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 112 L C 1.614 178.492 176.870 0.014 0.000 1.103 112 L CA 0.998 55.845 54.840 0.012 0.000 0.769 112 L CB -0.599 41.465 42.059 0.009 0.000 0.908 112 L HN 0.468 nan 8.230 nan 0.000 0.438 113 T N -3.384 111.177 114.554 0.013 0.000 3.256 113 T HA 0.252 4.602 4.350 -0.000 0.000 0.237 113 T C 0.132 174.840 174.700 0.014 0.000 0.908 113 T CA -0.506 61.601 62.100 0.012 0.000 0.966 113 T CB -0.752 68.121 68.868 0.008 0.000 1.134 113 T HN 0.055 nan 8.240 nan 0.000 0.573 114 C N 1.219 120.532 119.300 0.022 0.000 2.351 114 C HA 0.390 4.850 4.460 -0.000 0.000 0.359 114 C C 2.018 177.023 174.990 0.026 0.000 1.193 114 C CA -0.187 58.847 59.018 0.026 0.000 2.270 114 C CB 1.376 29.143 27.740 0.045 0.000 2.369 114 C HN 0.798 nan 8.230 nan 0.000 0.553 115 D N 0.376 120.785 120.400 0.016 0.000 2.144 115 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 115 D C 0.352 176.667 176.300 0.025 0.000 0.978 115 D CA 1.403 55.408 54.000 0.010 0.000 0.833 115 D CB 0.299 41.094 40.800 -0.009 0.000 0.961 115 D HN 0.624 nan 8.370 nan 0.000 0.470 116 T N 0.418 114.998 114.554 0.043 0.000 2.812 116 T HA 0.540 4.890 4.350 -0.000 0.000 0.282 116 T C -0.326 174.494 174.700 0.201 0.000 0.990 116 T CA -0.694 61.466 62.100 0.100 0.000 0.960 116 T CB 1.675 70.562 68.868 0.031 0.000 0.948 116 T HN -0.024 nan 8.240 nan 0.000 0.438 117 L N 1.992 123.334 121.223 0.198 0.000 2.271 117 L HA 0.604 4.944 4.340 -0.000 0.000 0.265 117 L C -0.005 176.911 176.870 0.076 0.000 1.013 117 L CA -1.226 53.697 54.840 0.137 0.000 0.820 117 L CB 1.630 43.717 42.059 0.047 0.000 1.352 117 L HN 0.429 nan 8.230 nan 0.000 0.443 118 Q N 1.030 120.745 119.800 -0.142 0.000 2.312 118 Q HA 0.677 5.017 4.340 -0.000 0.000 0.263 118 Q C -1.298 174.522 176.000 -0.300 0.000 0.995 118 Q CA -0.388 55.184 55.803 -0.386 0.000 0.853 118 Q CB 2.840 31.186 28.738 -0.653 0.000 1.300 118 Q HN 0.460 nan 8.270 nan 0.000 0.448 119 M N 0.942 120.366 119.600 -0.293 0.000 2.572 119 M HA 0.404 4.884 4.480 -0.000 0.000 0.299 119 M C -1.467 174.707 176.300 -0.210 0.000 1.205 119 M CA -0.639 54.548 55.300 -0.188 0.000 0.876 119 M CB 2.122 34.690 32.600 -0.053 0.000 1.728 119 M HN 0.554 nan 8.290 nan 0.000 0.458 120 W N 1.559 122.821 121.300 -0.063 0.000 2.238 120 W HA 0.290 4.950 4.660 -0.000 0.000 0.321 120 W C 0.254 176.752 176.519 -0.034 0.000 1.293 120 W CA 0.134 57.445 57.345 -0.056 0.000 1.204 120 W CB 0.500 29.932 29.460 -0.046 0.000 1.167 120 W HN 0.471 nan 8.180 nan 0.000 0.553 121 E N 2.465 122.839 120.200 0.290 0.000 2.199 121 E HA 0.555 4.905 4.350 -0.000 0.000 0.265 121 E C -1.014 175.683 176.600 0.162 0.000 0.882 121 E CA -0.843 55.656 56.400 0.165 0.000 0.759 121 E CB 1.250 31.008 29.700 0.097 0.000 1.148 121 E HN 0.476 nan 8.360 nan 0.000 0.412 122 A N 4.101 126.991 122.820 0.117 0.000 2.354 122 A HA 0.286 4.606 4.320 -0.000 0.000 0.281 122 A C 0.679 178.319 177.584 0.093 0.000 1.174 122 A CA -0.420 51.673 52.037 0.093 0.000 0.828 122 A CB 0.799 19.849 19.000 0.084 0.000 1.099 122 A HN 0.545 nan 8.150 nan 0.000 0.516 123 V N 2.354 122.320 119.914 0.086 0.000 2.426 123 V HA 0.079 4.199 4.120 -0.000 0.000 0.242 123 V C 1.173 177.316 176.094 0.081 0.000 1.036 123 V CA 1.817 64.165 62.300 0.079 0.000 1.044 123 V CB -0.650 31.215 31.823 0.071 0.000 0.688 123 V HN 1.077 nan 8.190 nan 0.000 0.462 124 S N -1.747 114.000 115.700 0.078 0.000 2.672 124 S HA 0.714 5.184 4.470 -0.000 0.000 0.271 124 S C -1.337 173.309 174.600 0.078 0.000 1.171 124 S CA -0.409 57.839 58.200 0.080 0.000 0.817 124 S CB 2.252 65.485 63.200 0.056 0.000 1.150 124 S HN 0.336 nan 8.310 nan 0.000 0.478 125 V N 0.329 120.285 119.914 0.069 0.000 2.891 125 V HA 0.616 4.736 4.120 -0.000 0.000 0.304 125 V C -1.847 174.236 176.094 -0.019 0.000 1.171 125 V CA -0.585 61.747 62.300 0.053 0.000 0.943 125 V CB 2.018 33.923 31.823 0.137 0.000 1.037 125 V HN 0.967 nan 8.190 nan 0.000 0.427 126 K N 3.528 123.910 120.400 -0.030 0.000 2.281 126 K HA 0.587 4.907 4.320 -0.000 0.000 0.272 126 K C -0.646 175.882 176.600 -0.119 0.000 1.048 126 K CA -0.200 56.059 56.287 -0.046 0.000 0.898 126 K CB 1.647 34.173 32.500 0.043 0.000 1.128 126 K HN 0.759 nan 8.250 nan 0.000 0.460 127 T N 2.148 116.531 114.554 -0.284 0.000 2.887 127 T HA 0.351 4.701 4.350 -0.000 0.000 0.288 127 T C -1.597 172.896 174.700 -0.344 0.000 1.021 127 T CA -0.598 61.204 62.100 -0.497 0.000 1.000 127 T CB 1.301 69.512 68.868 -1.094 0.000 1.034 127 T HN 0.680 nan 8.240 nan 0.000 0.467 128 E N 2.537 122.586 120.200 -0.253 0.000 2.335 128 E HA 0.530 4.880 4.350 -0.000 0.000 0.280 128 E C -1.740 174.776 176.600 -0.140 0.000 0.918 128 E CA -0.743 55.570 56.400 -0.144 0.000 0.765 128 E CB 1.911 31.589 29.700 -0.036 0.000 1.218 128 E HN 0.443 nan 8.360 nan 0.000 0.425 129 V N 4.039 123.872 119.914 -0.135 0.000 2.383 129 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 129 V C -0.107 175.887 176.094 -0.167 0.000 1.036 129 V CA -0.540 61.689 62.300 -0.119 0.000 0.889 129 V CB 1.223 32.987 31.823 -0.098 0.000 0.985 129 V HN 0.473 nan 8.190 nan 0.000 0.459 130 V N 3.992 123.807 119.914 -0.166 0.000 2.532 130 V HA 0.813 4.933 4.120 -0.000 0.000 0.295 130 V C 1.078 177.019 176.094 -0.255 0.000 1.041 130 V CA 0.611 62.761 62.300 -0.250 0.000 0.926 130 V CB 1.085 32.792 31.823 -0.194 0.000 0.992 130 V HN 1.127 nan 8.190 nan 0.000 0.457 131 G N 3.077 111.675 108.800 -0.336 0.000 2.163 131 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.213 131 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.213 131 G C 1.048 175.804 174.900 -0.239 0.000 0.991 131 G CA 0.740 45.684 45.100 -0.260 0.000 0.653 131 G HN 1.093 nan 8.290 nan 0.000 0.518 132 S N -0.069 115.451 115.700 -0.300 0.000 2.400 132 S HA 0.056 4.526 4.470 -0.000 0.000 0.232 132 S C 2.495 177.027 174.600 -0.114 0.000 1.025 132 S CA 1.765 59.859 58.200 -0.177 0.000 0.993 132 S CB -0.732 62.390 63.200 -0.130 0.000 0.808 132 S HN 1.611 nan 8.310 nan 0.000 0.478 133 G N 1.932 110.642 108.800 -0.150 0.000 2.462 133 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 133 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 133 G C 1.664 176.542 174.900 -0.037 0.000 1.121 133 G CA 1.150 46.215 45.100 -0.059 0.000 0.758 133 G HN 0.817 nan 8.290 nan 0.000 0.559 134 S N 0.455 116.119 115.700 -0.060 0.000 2.447 134 S HA 0.048 4.518 4.470 -0.000 0.000 0.233 134 S C 2.130 176.730 174.600 -0.001 0.000 1.006 134 S CA 0.615 58.800 58.200 -0.026 0.000 0.957 134 S CB -0.299 62.876 63.200 -0.042 0.000 0.773 134 S HN 0.316 nan 8.310 nan 0.000 0.507 135 L N 0.485 121.702 121.223 -0.010 0.000 2.551 135 L HA 0.161 4.501 4.340 -0.000 0.000 0.228 135 L C 1.817 178.700 176.870 0.021 0.000 1.153 135 L CA 0.466 55.317 54.840 0.017 0.000 0.851 135 L CB -0.571 41.494 42.059 0.010 0.000 0.959 135 L HN 0.338 nan 8.230 nan 0.000 0.451 136 L N -0.509 120.724 121.223 0.017 0.000 2.610 136 L HA -0.023 4.317 4.340 -0.000 0.000 0.232 136 L C 0.714 177.594 176.870 0.017 0.000 1.149 136 L CA 0.008 54.863 54.840 0.025 0.000 0.872 136 L CB -0.347 41.733 42.059 0.035 0.000 0.992 136 L HN 0.163 nan 8.230 nan 0.000 0.447 137 D N 1.068 121.457 120.400 -0.019 0.000 2.359 137 D HA 0.075 4.715 4.640 -0.000 0.000 0.250 137 D C 0.557 176.740 176.300 -0.194 0.000 1.264 137 D CA 0.018 53.927 54.000 -0.151 0.000 0.911 137 D CB 1.174 41.856 40.800 -0.195 0.000 1.056 137 D HN 0.017 nan 8.370 nan 0.000 0.499 138 V N 2.145 121.970 119.914 -0.148 0.000 2.915 138 V HA 0.331 4.451 4.120 -0.000 0.000 0.364 138 V C 0.243 176.312 176.094 -0.041 0.000 1.354 138 V CA -0.170 62.084 62.300 -0.076 0.000 1.213 138 V CB -0.708 31.115 31.823 -0.001 0.000 1.268 138 V HN 0.568 nan 8.190 nan 0.000 0.557 139 H N -1.390 117.703 119.070 0.038 0.000 2.672 139 H HA 0.703 5.259 4.556 -0.000 0.000 0.277 139 H C 0.979 176.338 175.328 0.052 0.000 1.074 139 H CA 0.124 56.195 56.048 0.038 0.000 1.173 139 H CB 0.076 29.856 29.762 0.030 0.000 1.558 139 H HN 0.427 nan 8.280 nan 0.000 0.539 140 G N -0.012 108.754 108.800 -0.057 0.000 2.504 140 G HA2 0.115 4.075 3.960 -0.000 0.000 0.257 140 G HA3 0.115 4.075 3.960 -0.000 0.000 0.257 140 G C -0.564 174.431 174.900 0.159 0.000 1.451 140 G CA -0.620 44.510 45.100 0.051 0.000 1.059 140 G HN 0.316 nan 8.290 nan 0.000 0.550 141 F N 0.955 120.870 119.950 -0.058 0.000 2.837 141 F HA 0.381 4.908 4.527 -0.000 0.000 0.298 141 F C 0.720 176.480 175.800 -0.067 0.000 1.161 141 F CA -1.237 56.731 58.000 -0.053 0.000 1.353 141 F CB -0.492 38.474 39.000 -0.056 0.000 0.951 141 F HN 0.076 nan 8.300 nan 0.000 0.508 142 N N 1.193 119.853 118.700 -0.067 0.000 2.347 142 N HA 0.021 4.761 4.740 -0.000 0.000 0.253 142 N C -0.114 175.281 175.510 -0.192 0.000 1.274 142 N CA -0.311 52.666 53.050 -0.122 0.000 0.941 142 N CB 0.338 38.778 38.487 -0.078 0.000 1.200 142 N HN 0.135 nan 8.380 nan 0.000 0.514 143 K N 1.965 122.265 120.400 -0.166 0.000 2.491 143 K HA 0.017 4.337 4.320 -0.000 0.000 0.279 143 K C -2.159 174.364 176.600 -0.128 0.000 1.026 143 K CA -0.783 55.406 56.287 -0.163 0.000 1.070 143 K CB 0.142 32.567 32.500 -0.125 0.000 0.887 143 K HN 0.329 nan 8.250 nan 0.000 0.481 144 P HA 0.001 nan 4.420 nan 0.000 0.276 144 P C 0.304 177.570 177.300 -0.058 0.000 1.244 144 P CA -0.273 62.774 63.100 -0.088 0.000 0.801 144 P CB 1.097 32.740 31.700 -0.095 0.000 1.006 145 T N -2.967 111.566 114.554 -0.036 0.000 2.995 145 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 145 T C 0.577 175.264 174.700 -0.021 0.000 1.091 145 T CA 0.908 62.995 62.100 -0.022 0.000 1.128 145 T CB -0.549 68.313 68.868 -0.010 0.000 0.891 145 T HN 0.354 nan 8.240 nan 0.000 0.492 146 D N 2.085 122.471 120.400 -0.025 0.000 2.477 146 D HA 0.236 4.876 4.640 -0.000 0.000 0.239 146 D C 1.328 177.608 176.300 -0.033 0.000 1.102 146 D CA -0.203 53.784 54.000 -0.022 0.000 0.901 146 D CB 1.218 42.009 40.800 -0.015 0.000 1.026 146 D HN 0.269 nan 8.370 nan 0.000 0.515 147 T N -0.597 113.935 114.554 -0.036 0.000 2.951 147 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 147 T C 1.944 176.621 174.700 -0.038 0.000 1.073 147 T CA 0.675 62.748 62.100 -0.047 0.000 1.134 147 T CB -0.172 68.668 68.868 -0.046 0.000 0.884 147 T HN 0.130 nan 8.240 nan 0.000 0.479 148 V N 2.963 122.861 119.914 -0.027 0.000 2.295 148 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 148 V C 2.264 178.346 176.094 -0.021 0.000 1.049 148 V CA 1.890 64.178 62.300 -0.021 0.000 1.024 148 V CB -0.533 31.282 31.823 -0.014 0.000 0.648 148 V HN 0.607 nan 8.190 nan 0.000 0.447 149 N N -1.507 117.181 118.700 -0.020 0.000 2.236 149 N HA 0.031 4.771 4.740 -0.000 0.000 0.196 149 N C 0.273 175.770 175.510 -0.021 0.000 1.114 149 N CA 0.755 53.795 53.050 -0.016 0.000 0.859 149 N CB 0.760 39.242 38.487 -0.010 0.000 0.982 149 N HN 0.496 nan 8.380 nan 0.000 0.493 150 T N 1.099 115.632 114.554 -0.034 0.000 3.860 150 T HA -0.122 4.228 4.350 -0.000 0.000 0.378 150 T C -0.031 174.651 174.700 -0.029 0.000 0.761 150 T CA 0.982 63.053 62.100 -0.048 0.000 2.004 150 T CB -0.854 67.984 68.868 -0.049 0.000 1.778 150 T HN 0.211 nan 8.240 nan 0.000 0.801 151 K N -0.605 119.781 120.400 -0.024 0.000 2.126 151 K HA 0.861 5.181 4.320 -0.000 0.000 0.245 151 K C 1.140 177.734 176.600 -0.010 0.000 1.068 151 K CA -0.023 56.259 56.287 -0.009 0.000 0.877 151 K CB 1.109 33.607 32.500 -0.004 0.000 1.406 151 K HN 0.601 nan 8.250 nan 0.000 0.490 152 G N 0.642 109.442 108.800 0.000 0.000 2.520 152 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 152 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 152 G C -0.313 174.593 174.900 0.010 0.000 1.161 152 G CA 0.074 45.175 45.100 0.003 0.000 0.946 152 G HN 0.728 nan 8.290 nan 0.000 0.565 153 I N -2.279 118.295 120.570 0.006 0.000 3.108 153 I HA 0.798 4.968 4.170 -0.000 0.000 0.312 153 I C 0.318 176.432 176.117 -0.004 0.000 1.095 153 I CA -0.468 60.840 61.300 0.013 0.000 1.000 153 I CB 2.181 40.193 38.000 0.019 0.000 1.229 153 I HN 0.774 nan 8.210 nan 0.000 0.454 154 S N 1.859 117.557 115.700 -0.003 0.000 2.455 154 S HA 0.199 4.669 4.470 -0.000 0.000 0.278 154 S C 0.167 174.753 174.600 -0.024 0.000 1.216 154 S CA -0.277 57.907 58.200 -0.026 0.000 1.055 154 S CB -0.353 62.833 63.200 -0.024 0.000 0.939 154 S HN 0.664 nan 8.310 nan 0.000 0.494 155 T N 8.927 123.463 114.554 -0.029 0.000 2.822 155 T HA 0.118 4.468 4.350 -0.000 0.000 0.288 155 T C -1.947 172.759 174.700 0.010 0.000 0.991 155 T CA -0.408 61.685 62.100 -0.011 0.000 1.176 155 T CB 0.082 68.937 68.868 -0.021 0.000 0.951 155 T HN 0.600 nan 8.240 nan 0.000 0.526 156 P HA 0.186 nan 4.420 nan 0.000 0.274 156 P C -0.160 177.190 177.300 0.084 0.000 1.256 156 P CA -0.566 62.565 63.100 0.051 0.000 0.795 156 P CB 0.559 32.284 31.700 0.041 0.000 1.038 157 V N 1.546 121.532 119.914 0.120 0.000 2.617 157 V HA -0.014 4.106 4.120 -0.000 0.000 0.304 157 V C 0.882 177.040 176.094 0.108 0.000 1.040 157 V CA 1.136 63.526 62.300 0.151 0.000 1.149 157 V CB -0.912 31.005 31.823 0.156 0.000 0.914 157 V HN 0.587 nan 8.190 nan 0.000 0.487 158 E N 2.217 122.498 120.200 0.134 0.000 2.458 158 E HA 0.734 5.084 4.350 -0.000 0.000 0.278 158 E C 0.108 176.794 176.600 0.143 0.000 1.004 158 E CA -0.261 56.209 56.400 0.116 0.000 0.823 158 E CB 2.322 32.100 29.700 0.130 0.000 1.396 158 E HN 0.950 nan 8.360 nan 0.000 0.463 159 G N 0.376 109.238 108.800 0.104 0.000 2.416 159 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.203 159 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.203 159 G C -0.721 174.074 174.900 -0.175 0.000 1.227 159 G CA -0.471 44.680 45.100 0.085 0.000 1.041 159 G HN 0.437 nan 8.290 nan 0.000 0.546 160 S N 0.815 116.258 115.700 -0.427 0.000 2.549 160 S HA 0.488 4.958 4.470 -0.000 0.000 0.286 160 S C 0.195 174.645 174.600 -0.251 0.000 1.314 160 S CA 0.388 58.423 58.200 -0.275 0.000 1.062 160 S CB 1.007 64.174 63.200 -0.056 0.000 0.865 160 S HN 0.627 nan 8.310 nan 0.000 0.498 161 Q N 1.252 120.941 119.800 -0.186 0.000 2.375 161 Q HA 0.581 4.921 4.340 -0.000 0.000 0.271 161 Q C -1.668 174.305 176.000 -0.045 0.000 1.074 161 Q CA -0.687 55.035 55.803 -0.135 0.000 0.808 161 Q CB 2.266 30.974 28.738 -0.049 0.000 1.327 161 Q HN 0.688 nan 8.270 nan 0.000 0.441 162 Y N 1.615 121.701 120.300 -0.357 0.000 2.362 162 Y HA 0.359 4.909 4.550 -0.000 0.000 0.326 162 Y C -1.637 173.985 175.900 -0.465 0.000 1.083 162 Y CA -0.597 57.373 58.100 -0.217 0.000 1.073 162 Y CB 1.320 39.701 38.460 -0.133 0.000 1.211 162 Y HN 0.660 nan 8.280 nan 0.000 0.433 163 H N 5.665 124.589 119.070 -0.244 0.000 2.823 163 H HA 0.688 5.244 4.556 -0.000 0.000 0.332 163 H C -1.382 173.815 175.328 -0.218 0.000 0.980 163 H CA -0.642 55.300 56.048 -0.176 0.000 1.286 163 H CB 1.822 31.568 29.762 -0.026 0.000 1.541 163 H HN 0.426 nan 8.280 nan 0.000 0.521 164 V N 4.794 124.655 119.914 -0.088 0.000 2.760 164 V HA 0.419 4.539 4.120 -0.000 0.000 0.309 164 V C -0.694 175.610 176.094 0.350 0.000 1.077 164 V CA -1.024 61.304 62.300 0.047 0.000 0.910 164 V CB 1.953 33.716 31.823 -0.100 0.000 1.008 164 V HN 0.630 nan 8.190 nan 0.000 0.424 165 F N 1.843 121.985 119.950 0.319 0.000 2.601 165 F HA 1.033 5.560 4.527 -0.000 0.000 0.309 165 F C -0.416 175.683 175.800 0.498 0.000 1.089 165 F CA -1.052 57.188 58.000 0.401 0.000 0.940 165 F CB 1.830 40.972 39.000 0.237 0.000 1.273 165 F HN 0.747 nan 8.300 nan 0.000 0.450 166 A N 1.944 125.113 122.820 0.582 0.000 2.572 166 A HA 0.851 5.171 4.320 -0.000 0.000 0.295 166 A C -2.099 175.728 177.584 0.405 0.000 1.072 166 A CA -0.887 51.380 52.037 0.383 0.000 0.691 166 A CB 1.882 21.009 19.000 0.212 0.000 1.291 166 A HN 1.028 nan 8.150 nan 0.000 0.404 167 V N 0.635 120.737 119.914 0.312 0.000 2.686 167 V HA 0.871 4.991 4.120 -0.000 0.000 0.306 167 V C 0.417 176.596 176.094 0.141 0.000 1.065 167 V CA 0.356 62.791 62.300 0.225 0.000 0.894 167 V CB 1.749 33.741 31.823 0.281 0.000 1.004 167 V HN 1.739 nan 8.190 nan 0.000 0.424 168 G N 2.078 110.943 108.800 0.107 0.000 2.608 168 G HA2 0.541 4.501 3.960 -0.000 0.000 0.291 168 G HA3 0.541 4.501 3.960 -0.000 0.000 0.291 168 G C 0.292 175.264 174.900 0.119 0.000 1.425 168 G CA 0.122 45.270 45.100 0.079 0.000 0.787 168 G HN 0.934 nan 8.290 nan 0.000 0.484 169 G N -1.253 107.598 108.800 0.084 0.000 3.042 169 G HA2 0.480 4.440 3.960 -0.000 0.000 0.212 169 G HA3 0.480 4.440 3.960 -0.000 0.000 0.212 169 G C 0.281 175.249 174.900 0.113 0.000 1.166 169 G CA 0.265 45.439 45.100 0.123 0.000 0.767 169 G HN 0.530 nan 8.290 nan 0.000 0.546 170 E N -0.700 119.453 120.200 -0.078 0.000 2.449 170 E HA 0.290 4.640 4.350 -0.000 0.000 0.278 170 E C -2.939 173.087 176.600 -0.957 0.000 0.992 170 E CA -2.113 54.019 56.400 -0.446 0.000 0.807 170 E CB 2.261 31.798 29.700 -0.271 0.000 1.350 170 E HN -0.142 nan 8.360 nan 0.000 0.462 171 P HA 0.009 nan 4.420 nan 0.000 0.269 171 P C -0.732 176.233 177.300 -0.559 0.000 1.209 171 P CA -0.390 62.109 63.100 -1.001 0.000 0.776 171 P CB 0.374 31.648 31.700 -0.710 0.000 0.876 172 L N 3.481 124.421 121.223 -0.470 0.000 2.513 172 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 172 L C -0.042 176.553 176.870 -0.458 0.000 1.187 172 L CA 0.662 55.251 54.840 -0.420 0.000 0.895 172 L CB -0.515 41.239 42.059 -0.507 0.000 1.147 172 L HN 0.279 nan 8.230 nan 0.000 0.483 173 D N 6.235 126.431 120.400 -0.339 0.000 2.351 173 D HA 0.282 4.922 4.640 -0.000 0.000 0.251 173 D C -0.342 175.776 176.300 -0.303 0.000 1.137 173 D CA 0.245 54.070 54.000 -0.291 0.000 0.879 173 D CB 1.039 41.733 40.800 -0.177 0.000 1.181 173 D HN 0.449 nan 8.370 nan 0.000 0.448 174 L N 1.795 122.844 121.223 -0.290 0.000 2.334 174 L HA 0.370 4.710 4.340 -0.000 0.000 0.273 174 L C -0.057 176.867 176.870 0.090 0.000 1.013 174 L CA -0.931 53.816 54.840 -0.155 0.000 0.816 174 L CB 1.692 43.582 42.059 -0.281 0.000 1.278 174 L HN 0.160 nan 8.230 nan 0.000 0.431 175 Q N 1.245 121.172 119.800 0.213 0.000 2.325 175 Q HA 0.562 4.902 4.340 -0.000 0.000 0.270 175 Q C -0.473 175.709 176.000 0.304 0.000 1.020 175 Q CA -0.359 55.591 55.803 0.245 0.000 0.785 175 Q CB 2.095 30.924 28.738 0.153 0.000 1.259 175 Q HN 0.696 nan 8.270 nan 0.000 0.452 176 G N 3.141 112.054 108.800 0.188 0.000 2.415 176 G HA2 0.569 4.529 3.960 -0.000 0.000 0.269 176 G HA3 0.569 4.529 3.960 -0.000 0.000 0.269 176 G C -1.309 173.559 174.900 -0.054 0.000 1.209 176 G CA -0.426 44.516 45.100 -0.263 0.000 0.835 176 G HN 0.730 nan 8.290 nan 0.000 0.534 177 L N 2.295 123.508 121.223 -0.016 0.000 2.751 177 L HA 0.508 4.848 4.340 -0.000 0.000 0.261 177 L C -0.587 176.334 176.870 0.085 0.000 0.927 177 L CA -0.872 54.005 54.840 0.062 0.000 0.968 177 L CB 1.824 43.918 42.059 0.058 0.000 1.432 177 L HN 0.638 nan 8.230 nan 0.000 0.439 178 V N 0.207 120.122 119.914 0.002 0.000 3.113 178 V HA 0.585 4.705 4.120 -0.000 0.000 0.316 178 V C 0.708 176.810 176.094 0.013 0.000 1.125 178 V CA -0.024 62.287 62.300 0.019 0.000 1.026 178 V CB 1.474 33.318 31.823 0.035 0.000 1.080 178 V HN 0.710 nan 8.190 nan 0.000 0.444 179 T N 0.529 115.098 114.554 0.025 0.000 2.812 179 T HA 0.020 4.370 4.350 -0.000 0.000 0.264 179 T C 0.243 174.944 174.700 0.002 0.000 1.042 179 T CA 2.127 64.232 62.100 0.009 0.000 1.140 179 T CB -0.253 68.626 68.868 0.019 0.000 0.870 179 T HN 0.899 nan 8.240 nan 0.000 0.445 180 D N -0.723 119.680 120.400 0.005 0.000 2.686 180 D HA 0.532 5.172 4.640 -0.000 0.000 0.249 180 D C 0.363 176.658 176.300 -0.009 0.000 1.260 180 D CA -0.394 53.597 54.000 -0.014 0.000 0.910 180 D CB 1.481 42.259 40.800 -0.037 0.000 1.323 180 D HN 0.054 nan 8.370 nan 0.000 0.561 181 A N 3.910 126.726 122.820 -0.006 0.000 2.172 181 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 181 A C 1.713 179.291 177.584 -0.011 0.000 1.154 181 A CA 0.942 52.980 52.037 0.001 0.000 0.701 181 A CB -0.085 18.914 19.000 -0.002 0.000 0.789 181 A HN 0.576 nan 8.150 nan 0.000 0.465 182 R N -0.535 119.945 120.500 -0.034 0.000 2.297 182 R HA 0.056 4.396 4.340 -0.000 0.000 0.197 182 R C -0.067 176.176 176.300 -0.095 0.000 0.943 182 R CA 0.240 56.311 56.100 -0.049 0.000 1.038 182 R CB -0.201 30.072 30.300 -0.046 0.000 0.957 182 R HN 0.292 nan 8.270 nan 0.000 0.484 183 T N 2.384 116.849 114.554 -0.148 0.000 2.908 183 T HA 0.002 4.352 4.350 -0.000 0.000 0.301 183 T C 0.223 174.709 174.700 -0.356 0.000 1.019 183 T CA 0.593 62.499 62.100 -0.323 0.000 1.152 183 T CB 0.558 69.100 68.868 -0.544 0.000 0.966 183 T HN 0.076 nan 8.240 nan 0.000 0.540 184 K N 3.863 124.074 120.400 -0.315 0.000 2.229 184 K HA 0.213 4.533 4.320 -0.000 0.000 0.247 184 K C -0.709 175.782 176.600 -0.181 0.000 1.117 184 K CA -0.333 55.845 56.287 -0.182 0.000 1.036 184 K CB 0.212 32.652 32.500 -0.100 0.000 1.654 184 K HN 0.520 nan 8.250 nan 0.000 0.405 185 Y N 1.459 121.757 120.300 -0.004 0.000 2.397 185 Y HA 0.032 4.582 4.550 -0.000 0.000 0.335 185 Y C 1.062 176.966 175.900 0.007 0.000 1.213 185 Y CA -0.362 57.740 58.100 0.003 0.000 1.391 185 Y CB 0.473 38.934 38.460 0.002 0.000 1.293 185 Y HN 0.133 nan 8.280 nan 0.000 0.557 186 K N 2.117 122.625 120.400 0.180 0.000 2.436 186 K HA -0.042 4.278 4.320 -0.000 0.000 0.275 186 K C 0.669 177.325 176.600 0.094 0.000 0.999 186 K CA 0.205 56.553 56.287 0.102 0.000 0.980 186 K CB 0.478 33.026 32.500 0.081 0.000 0.919 186 K HN 0.802 nan 8.250 nan 0.000 0.484 187 E N 1.315 121.553 120.200 0.062 0.000 2.216 187 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 187 E C -0.238 176.380 176.600 0.029 0.000 0.988 187 E CA 0.809 57.238 56.400 0.047 0.000 0.834 187 E CB 0.355 30.077 29.700 0.037 0.000 0.772 187 E HN 0.488 nan 8.360 nan 0.000 0.479 188 E N -0.910 119.307 120.200 0.028 0.000 2.207 188 E HA 0.380 4.730 4.350 -0.000 0.000 0.270 188 E C 0.178 176.788 176.600 0.017 0.000 0.927 188 E CA -0.078 56.331 56.400 0.015 0.000 0.799 188 E CB 1.872 31.582 29.700 0.015 0.000 1.172 188 E HN 0.167 nan 8.360 nan 0.000 0.404 189 G N 0.923 109.725 108.800 0.004 0.000 2.213 189 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 189 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 189 G C 0.069 174.966 174.900 -0.005 0.000 0.991 189 G CA 0.190 45.294 45.100 0.008 0.000 0.629 189 G HN 0.647 nan 8.290 nan 0.000 0.517 190 V N -2.439 117.461 119.914 -0.023 0.000 3.087 190 V HA 0.851 4.971 4.120 -0.000 0.000 0.306 190 V C -0.120 175.908 176.094 -0.110 0.000 1.187 190 V CA -1.189 61.076 62.300 -0.058 0.000 0.999 190 V CB 2.154 33.965 31.823 -0.018 0.000 1.049 190 V HN 0.643 nan 8.190 nan 0.000 0.431 191 V N 2.923 122.702 119.914 -0.225 0.000 2.328 191 V HA 0.671 4.791 4.120 -0.000 0.000 0.278 191 V C 0.699 176.827 176.094 0.057 0.000 1.021 191 V CA 0.552 62.693 62.300 -0.264 0.000 0.838 191 V CB 0.927 32.242 31.823 -0.847 0.000 0.999 191 V HN 1.268 nan 8.190 nan 0.000 0.447 192 T N 1.626 116.253 114.554 0.121 0.000 2.841 192 T HA 0.585 4.935 4.350 -0.000 0.000 0.276 192 T C 1.208 176.084 174.700 0.294 0.000 1.003 192 T CA -0.697 61.480 62.100 0.128 0.000 0.995 192 T CB 1.308 70.089 68.868 -0.144 0.000 1.260 192 T HN 0.172 nan 8.240 nan 0.000 0.581 193 I N 0.509 121.099 120.570 0.034 0.000 2.208 193 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 193 I C 2.811 179.006 176.117 0.130 0.000 1.097 193 I CA 1.540 62.891 61.300 0.085 0.000 1.363 193 I CB -0.337 37.595 38.000 -0.113 0.000 1.051 193 I HN 0.752 nan 8.210 nan 0.000 0.413 194 K N 0.593 121.045 120.400 0.087 0.000 2.147 194 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 194 K C 1.967 178.615 176.600 0.080 0.000 1.049 194 K CA 1.674 58.008 56.287 0.078 0.000 0.936 194 K CB -0.020 32.523 32.500 0.072 0.000 0.722 194 K HN 0.252 nan 8.250 nan 0.000 0.446 195 T N 1.703 116.312 114.554 0.091 0.000 2.759 195 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 195 T C 1.705 176.446 174.700 0.068 0.000 1.042 195 T CA 1.158 63.296 62.100 0.063 0.000 1.140 195 T CB -0.019 68.873 68.868 0.041 0.000 0.864 195 T HN 0.129 nan 8.240 nan 0.000 0.455 196 I N 2.022 122.664 120.570 0.120 0.000 2.235 196 I HA -0.060 4.110 4.170 -0.000 0.000 0.241 196 I C 2.942 179.108 176.117 0.081 0.000 1.085 196 I CA 1.697 63.061 61.300 0.106 0.000 1.378 196 I CB -1.850 36.260 38.000 0.184 0.000 1.076 196 I HN 0.392 nan 8.210 nan 0.000 0.415 197 T N -2.138 112.470 114.554 0.090 0.000 3.067 197 T HA -0.034 4.316 4.350 -0.000 0.000 0.261 197 T C 1.044 175.772 174.700 0.045 0.000 1.110 197 T CA 0.295 62.433 62.100 0.063 0.000 1.113 197 T CB 0.099 69.004 68.868 0.063 0.000 0.917 197 T HN 0.149 nan 8.240 nan 0.000 0.499 198 K N -0.015 120.412 120.400 0.046 0.000 3.407 198 K HA -0.123 4.197 4.320 -0.000 0.000 0.312 198 K C -0.318 176.300 176.600 0.031 0.000 1.302 198 K CA 1.115 57.423 56.287 0.034 0.000 0.931 198 K CB -1.952 30.564 32.500 0.026 0.000 1.257 198 K HN 0.588 nan 8.250 nan 0.000 0.454 199 K N 0.506 120.927 120.400 0.035 0.000 2.443 199 K HA 0.335 4.655 4.320 -0.000 0.000 0.251 199 K C -0.506 176.114 176.600 0.033 0.000 0.972 199 K CA -1.038 55.267 56.287 0.030 0.000 0.833 199 K CB 1.590 34.106 32.500 0.026 0.000 1.317 199 K HN -0.145 nan 8.250 nan 0.000 0.441 200 D N 1.461 121.877 120.400 0.028 0.000 2.378 200 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 200 D C 0.324 176.640 176.300 0.027 0.000 1.180 200 D CA 0.487 54.504 54.000 0.029 0.000 0.895 200 D CB 0.590 41.402 40.800 0.019 0.000 1.192 200 D HN 0.259 nan 8.370 nan 0.000 0.438 201 M N 0.722 120.340 119.600 0.029 0.000 2.245 201 M HA 0.091 4.571 4.480 -0.000 0.000 0.330 201 M C 0.277 176.584 176.300 0.012 0.000 1.098 201 M CA -0.134 55.178 55.300 0.020 0.000 1.172 201 M CB 0.777 33.391 32.600 0.024 0.000 1.467 201 M HN 0.162 nan 8.290 nan 0.000 0.454 202 V N 0.046 119.965 119.914 0.007 0.000 3.096 202 V HA 0.410 4.530 4.120 -0.000 0.000 0.319 202 V C 0.773 176.867 176.094 0.001 0.000 1.103 202 V CA -0.810 61.492 62.300 0.005 0.000 1.016 202 V CB 1.433 33.260 31.823 0.007 0.000 1.090 202 V HN 0.958 nan 8.190 nan 0.000 0.449 203 N N 1.035 119.735 118.700 -0.001 0.000 2.272 203 N HA -0.215 4.525 4.740 -0.000 0.000 0.185 203 N C 1.221 176.729 175.510 -0.004 0.000 1.014 203 N CA 1.912 54.960 53.050 -0.003 0.000 0.870 203 N CB -0.601 37.884 38.487 -0.004 0.000 0.975 203 N HN 0.855 nan 8.380 nan 0.000 0.433 204 K N 0.031 120.430 120.400 -0.002 0.000 2.360 204 K HA -0.051 4.269 4.320 -0.000 0.000 0.201 204 K C 0.662 177.259 176.600 -0.004 0.000 1.046 204 K CA 0.996 57.282 56.287 -0.001 0.000 0.945 204 K CB 0.034 32.536 32.500 0.003 0.000 0.750 204 K HN 0.204 nan 8.250 nan 0.000 0.464 205 D N 1.123 121.519 120.400 -0.007 0.000 2.371 205 D HA -0.102 4.538 4.640 -0.000 0.000 0.221 205 D C 1.313 177.601 176.300 -0.019 0.000 0.986 205 D CA 0.917 54.906 54.000 -0.017 0.000 0.899 205 D CB 0.189 40.974 40.800 -0.025 0.000 0.902 205 D HN 0.332 nan 8.370 nan 0.000 0.530 206 Q N 0.005 119.797 119.800 -0.013 0.000 2.425 206 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 206 Q C 1.132 177.119 176.000 -0.021 0.000 0.933 206 Q CA 0.187 55.981 55.803 -0.015 0.000 0.939 206 Q CB 0.924 29.655 28.738 -0.012 0.000 1.044 206 Q HN 0.230 nan 8.270 nan 0.000 0.513 207 V N -3.409 116.495 119.914 -0.017 0.000 3.998 207 V HA 0.437 4.557 4.120 -0.000 0.000 0.297 207 V C -0.570 175.517 176.094 -0.012 0.000 1.378 207 V CA -1.196 61.093 62.300 -0.018 0.000 0.949 207 V CB 0.699 32.515 31.823 -0.012 0.000 1.258 207 V HN 0.018 nan 8.190 nan 0.000 0.471 208 L N 2.591 123.811 121.223 -0.005 0.000 2.255 208 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 208 L C -0.554 176.323 176.870 0.011 0.000 1.046 208 L CA -0.044 54.799 54.840 0.006 0.000 0.816 208 L CB 0.422 42.486 42.059 0.008 0.000 1.197 208 L HN 0.854 nan 8.230 nan 0.000 0.427 209 N N 6.307 125.017 118.700 0.016 0.000 2.511 209 N HA 0.380 5.120 4.740 -0.000 0.000 0.249 209 N C -2.099 173.430 175.510 0.032 0.000 0.971 209 N CA -2.313 50.748 53.050 0.019 0.000 0.938 209 N CB 1.841 40.337 38.487 0.014 0.000 1.131 209 N HN 0.235 nan 8.380 nan 0.000 0.505 210 P HA -0.052 nan 4.420 nan 0.000 0.220 210 P C 1.137 178.462 177.300 0.042 0.000 1.144 210 P CA 1.000 64.121 63.100 0.034 0.000 0.800 210 P CB 0.339 32.053 31.700 0.023 0.000 0.772 211 I N -1.726 118.869 120.570 0.041 0.000 2.439 211 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 211 I C 0.605 176.768 176.117 0.078 0.000 1.139 211 I CA 0.930 62.259 61.300 0.048 0.000 1.438 211 I CB -0.405 37.618 38.000 0.039 0.000 1.085 211 I HN -0.180 nan 8.210 nan 0.000 0.427 212 S N 3.098 118.851 115.700 0.089 0.000 3.919 212 S HA 0.247 4.717 4.470 -0.000 0.000 0.245 212 S C -0.081 174.676 174.600 0.260 0.000 1.344 212 S CA -0.135 58.153 58.200 0.147 0.000 0.896 212 S CB -0.425 62.809 63.200 0.056 0.000 1.557 212 S HN 0.211 nan 8.310 nan 0.000 0.468 213 K N 1.336 121.887 120.400 0.252 0.000 2.385 213 K HA 0.875 5.195 4.320 -0.000 0.000 0.248 213 K C -0.484 176.159 176.600 0.071 0.000 0.955 213 K CA -0.778 55.633 56.287 0.206 0.000 0.816 213 K CB 2.273 34.817 32.500 0.074 0.000 1.250 213 K HN 0.430 nan 8.250 nan 0.000 0.434 214 A N 1.485 124.210 122.820 -0.158 0.000 2.515 214 A HA 0.653 4.973 4.320 -0.000 0.000 0.299 214 A C -1.727 175.581 177.584 -0.460 0.000 1.179 214 A CA -0.845 50.950 52.037 -0.403 0.000 0.656 214 A CB 1.412 19.881 19.000 -0.885 0.000 1.306 214 A HN 0.579 nan 8.150 nan 0.000 0.459 215 K N -0.058 120.026 120.400 -0.527 0.000 2.427 215 K HA 0.485 4.805 4.320 -0.000 0.000 0.252 215 K C -1.434 174.668 176.600 -0.830 0.000 0.931 215 K CA -0.800 55.152 56.287 -0.559 0.000 0.793 215 K CB 2.341 34.616 32.500 -0.375 0.000 1.211 215 K HN 0.440 nan 8.250 nan 0.000 0.426 216 L N 4.672 125.363 121.223 -0.887 0.000 2.415 216 L HA 0.070 4.410 4.340 -0.000 0.000 0.269 216 L C 0.023 176.588 176.870 -0.508 0.000 1.244 216 L CA 0.483 54.735 54.840 -0.981 0.000 1.113 216 L CB -0.614 40.921 42.059 -0.873 0.000 1.352 216 L HN 0.621 nan 8.230 nan 0.000 0.433 217 D N 1.010 121.199 120.400 -0.352 0.000 2.369 217 D HA 0.081 4.721 4.640 -0.000 0.000 0.211 217 D C -0.110 176.215 176.300 0.042 0.000 1.077 217 D CA 0.175 54.123 54.000 -0.087 0.000 0.842 217 D CB 0.163 40.925 40.800 -0.064 0.000 0.947 217 D HN 0.378 nan 8.370 nan 0.000 0.509 218 K N -0.036 120.435 120.400 0.118 0.000 2.464 218 K HA 0.337 4.657 4.320 -0.000 0.000 0.253 218 K C -1.587 175.114 176.600 0.168 0.000 0.933 218 K CA -0.877 55.499 56.287 0.148 0.000 0.801 218 K CB 2.405 35.002 32.500 0.162 0.000 1.271 218 K HN -0.156 nan 8.250 nan 0.000 0.430 219 D N 0.280 120.749 120.400 0.116 0.000 2.302 219 D HA 0.301 4.941 4.640 -0.000 0.000 0.248 219 D C 0.723 177.107 176.300 0.141 0.000 1.094 219 D CA 0.796 54.873 54.000 0.128 0.000 0.897 219 D CB 0.828 41.677 40.800 0.082 0.000 1.200 219 D HN 0.653 nan 8.370 nan 0.000 0.429 220 G N 3.474 112.377 108.800 0.172 0.000 2.283 220 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.280 220 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.280 220 G C 0.645 175.617 174.900 0.120 0.000 1.029 220 G CA 0.691 45.880 45.100 0.149 0.000 0.840 220 G HN 0.427 nan 8.290 nan 0.000 0.505 221 M N -2.263 117.423 119.600 0.142 0.000 2.180 221 M HA 0.273 4.753 4.480 -0.000 0.000 0.289 221 M C 0.085 176.343 176.300 -0.071 0.000 1.089 221 M CA 0.272 55.570 55.300 -0.004 0.000 1.120 221 M CB 0.350 32.874 32.600 -0.126 0.000 1.864 221 M HN 0.177 nan 8.290 nan 0.000 0.636 222 Y N 2.348 122.722 120.300 0.124 0.000 2.454 222 Y HA 0.369 4.919 4.550 -0.000 0.000 0.345 222 Y C -2.082 174.041 175.900 0.372 0.000 0.970 222 Y CA -2.515 55.725 58.100 0.232 0.000 1.204 222 Y CB -0.012 38.476 38.460 0.047 0.000 1.122 222 Y HN -0.003 nan 8.280 nan 0.000 0.514 223 P HA -0.078 nan 4.420 nan 0.000 0.264 223 P C 0.940 178.318 177.300 0.129 0.000 1.193 223 P CA 0.152 63.334 63.100 0.136 0.000 0.763 223 P CB 0.898 32.569 31.700 -0.048 0.000 0.810 224 V N 2.309 122.181 119.914 -0.069 0.000 2.913 224 V HA -0.188 3.932 4.120 -0.000 0.000 0.260 224 V C 1.430 177.387 176.094 -0.228 0.000 1.098 224 V CA 1.762 63.935 62.300 -0.211 0.000 1.121 224 V CB -1.447 30.098 31.823 -0.463 0.000 0.714 224 V HN 0.589 nan 8.190 nan 0.000 0.487 225 E N 0.248 120.336 120.200 -0.187 0.000 2.511 225 E HA 0.054 4.404 4.350 -0.000 0.000 0.196 225 E C 1.709 178.238 176.600 -0.119 0.000 1.066 225 E CA 1.029 57.359 56.400 -0.117 0.000 0.871 225 E CB -0.091 29.594 29.700 -0.025 0.000 0.863 225 E HN 0.677 nan 8.360 nan 0.000 0.520 226 I N -1.114 119.278 120.570 -0.298 0.000 3.673 226 I HA 0.148 4.318 4.170 -0.000 0.000 0.281 226 I C 0.238 175.841 176.117 -0.855 0.000 1.182 226 I CA -0.279 60.683 61.300 -0.564 0.000 1.391 226 I CB 0.298 37.781 38.000 -0.862 0.000 1.383 226 I HN 0.046 nan 8.210 nan 0.000 0.456 227 W N 2.888 123.978 121.300 -0.349 0.000 2.349 227 W HA 0.410 5.070 4.660 -0.000 0.000 0.309 227 W C -0.146 176.180 176.519 -0.322 0.000 1.083 227 W CA -0.407 56.769 57.345 -0.283 0.000 1.224 227 W CB 0.508 29.983 29.460 0.026 0.000 1.256 227 W HN -0.004 nan 8.180 nan 0.000 0.461 228 H N 2.053 121.348 119.070 0.376 0.000 2.731 228 H HA 0.362 4.918 4.556 -0.000 0.000 0.368 228 H C -2.366 172.997 175.328 0.059 0.000 1.168 228 H CA -2.644 53.570 56.048 0.276 0.000 1.181 228 H CB 1.267 31.117 29.762 0.146 0.000 1.743 228 H HN -0.039 nan 8.280 nan 0.000 0.547 229 P HA -0.074 nan 4.420 nan 0.000 0.264 229 P C -0.019 177.121 177.300 -0.267 0.000 1.193 229 P CA 0.240 63.063 63.100 -0.462 0.000 0.763 229 P CB 0.480 31.433 31.700 -1.245 0.000 0.810 230 D N 5.203 125.489 120.400 -0.191 0.000 2.339 230 D HA 0.079 4.719 4.640 -0.000 0.000 0.241 230 D C -1.320 175.005 176.300 0.040 0.000 1.183 230 D CA -2.317 51.659 54.000 -0.039 0.000 0.859 230 D CB 0.615 41.394 40.800 -0.035 0.000 1.067 230 D HN 0.213 nan 8.370 nan 0.000 0.484 231 P HA -0.040 nan 4.420 nan 0.000 0.229 231 P C 0.771 178.114 177.300 0.072 0.000 1.160 231 P CA 0.352 63.542 63.100 0.150 0.000 0.777 231 P CB 0.322 32.100 31.700 0.130 0.000 0.814 232 A N -0.710 122.137 122.820 0.044 0.000 2.167 232 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 232 A C 1.527 179.117 177.584 0.010 0.000 1.151 232 A CA 0.860 52.910 52.037 0.022 0.000 0.735 232 A CB -0.362 18.649 19.000 0.017 0.000 0.802 232 A HN 0.189 nan 8.150 nan 0.000 0.467 233 K N -2.150 118.256 120.400 0.011 0.000 1.908 233 K HA 0.317 4.637 4.320 -0.000 0.000 0.286 233 K C -0.480 176.122 176.600 0.003 0.000 0.951 233 K CA -0.744 55.537 56.287 -0.010 0.000 0.966 233 K CB 0.286 32.764 32.500 -0.036 0.000 3.230 233 K HN 0.041 nan 8.250 nan 0.000 1.118 234 N N 1.850 120.538 118.700 -0.021 0.000 2.727 234 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 234 N C 0.112 175.612 175.510 -0.017 0.000 1.048 234 N CA 0.733 53.779 53.050 -0.006 0.000 0.714 234 N CB -0.668 37.880 38.487 0.102 0.000 0.959 234 N HN 0.457 nan 8.380 nan 0.000 0.544 235 E N 0.280 120.463 120.200 -0.030 0.000 2.268 235 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 235 E C 0.937 177.520 176.600 -0.029 0.000 0.995 235 E CA 0.845 57.227 56.400 -0.030 0.000 0.836 235 E CB 0.060 29.745 29.700 -0.026 0.000 0.763 235 E HN 0.329 nan 8.360 nan 0.000 0.491 236 N N -0.646 118.035 118.700 -0.031 0.000 2.338 236 N HA 0.133 4.873 4.740 -0.000 0.000 0.251 236 N C -1.448 174.054 175.510 -0.012 0.000 1.199 236 N CA 0.055 53.094 53.050 -0.018 0.000 0.879 236 N CB 0.824 39.300 38.487 -0.018 0.000 1.159 236 N HN -0.145 nan 8.380 nan 0.000 0.514 237 T N 0.038 114.580 114.554 -0.020 0.000 2.916 237 T HA 0.475 4.825 4.350 -0.000 0.000 0.305 237 T C -1.072 173.602 174.700 -0.043 0.000 1.119 237 T CA -0.701 61.398 62.100 -0.002 0.000 1.008 237 T CB 1.792 70.660 68.868 -0.001 0.000 1.129 237 T HN -0.134 nan 8.240 nan 0.000 0.480 238 R N 2.350 122.823 120.500 -0.045 0.000 2.437 238 R HA 0.534 4.874 4.340 -0.000 0.000 0.310 238 R C -1.249 174.875 176.300 -0.292 0.000 0.955 238 R CA -0.788 55.158 56.100 -0.256 0.000 0.851 238 R CB 0.881 31.111 30.300 -0.118 0.000 1.161 238 R HN 0.804 nan 8.270 nan 0.000 0.446 239 Y N -0.048 119.904 120.300 -0.581 0.000 2.499 239 Y HA 0.784 5.334 4.550 -0.000 0.000 0.347 239 Y C -1.218 174.173 175.900 -0.849 0.000 0.987 239 Y CA -1.927 55.878 58.100 -0.492 0.000 1.044 239 Y CB 1.367 39.703 38.460 -0.208 0.000 1.245 239 Y HN 0.312 nan 8.280 nan 0.000 0.461 240 F N 1.851 121.647 119.950 -0.256 0.000 2.579 240 F HA 0.792 5.319 4.527 -0.000 0.000 0.325 240 F C 0.235 175.961 175.800 -0.124 0.000 1.162 240 F CA -1.105 56.726 58.000 -0.282 0.000 0.946 240 F CB 2.277 40.924 39.000 -0.589 0.000 1.211 240 F HN 0.946 nan 8.300 nan 0.000 0.447 241 G N 2.029 110.929 108.800 0.167 0.000 2.619 241 G HA2 0.647 4.607 3.960 -0.000 0.000 0.296 241 G HA3 0.647 4.607 3.960 -0.000 0.000 0.296 241 G C -1.831 173.136 174.900 0.112 0.000 1.334 241 G CA -1.040 44.118 45.100 0.097 0.000 0.934 241 G HN 0.748 nan 8.290 nan 0.000 0.476 242 N N -1.348 117.400 118.700 0.080 0.000 2.484 242 N HA 0.599 5.339 4.740 -0.000 0.000 0.269 242 N C -1.770 173.882 175.510 0.237 0.000 1.237 242 N CA -0.955 52.193 53.050 0.163 0.000 0.838 242 N CB 2.196 40.775 38.487 0.153 0.000 1.593 242 N HN 0.647 nan 8.380 nan 0.000 0.485 243 Y N -0.113 120.284 120.300 0.162 0.000 2.457 243 Y HA 0.700 5.250 4.550 -0.000 0.000 0.343 243 Y C -1.661 174.331 175.900 0.154 0.000 0.994 243 Y CA -0.409 57.825 58.100 0.224 0.000 1.031 243 Y CB 2.443 41.079 38.460 0.293 0.000 1.246 243 Y HN 0.699 nan 8.280 nan 0.000 0.449 244 T N 5.218 119.386 114.554 -0.643 0.000 2.949 244 T HA 0.538 4.888 4.350 -0.000 0.000 0.300 244 T C 0.125 174.343 174.700 -0.803 0.000 0.988 244 T CA -0.248 61.534 62.100 -0.530 0.000 0.993 244 T CB 1.138 69.897 68.868 -0.181 0.000 0.984 244 T HN 0.994 nan 8.240 nan 0.000 0.442 245 G N 1.174 109.569 108.800 -0.675 0.000 2.582 245 G HA2 0.779 4.739 3.960 -0.000 0.000 0.232 245 G HA3 0.779 4.739 3.960 -0.000 0.000 0.232 245 G C 0.430 175.311 174.900 -0.031 0.000 1.458 245 G CA 0.012 44.944 45.100 -0.281 0.000 1.062 245 G HN 1.266 nan 8.290 nan 0.000 0.566 246 G N -2.975 105.894 108.800 0.114 0.000 2.663 246 G HA2 0.231 4.191 3.960 -0.000 0.000 0.686 246 G HA3 0.231 4.191 3.960 -0.000 0.000 0.686 246 G C 0.664 175.726 174.900 0.271 0.000 1.288 246 G CA 0.713 45.900 45.100 0.145 0.000 0.836 246 G HN 1.612 nan 8.290 nan 0.000 0.584 247 T N -4.225 110.475 114.554 0.243 0.000 3.039 247 T HA 0.282 4.632 4.350 -0.000 0.000 0.250 247 T C 1.796 176.699 174.700 0.339 0.000 1.052 247 T CA 2.066 64.360 62.100 0.323 0.000 1.125 247 T CB 0.112 69.057 68.868 0.128 0.000 0.908 247 T HN 1.941 nan 8.240 nan 0.000 0.473 248 T N -0.015 114.660 114.554 0.203 0.000 3.337 248 T HA 0.272 4.622 4.350 -0.000 0.000 0.299 248 T C 0.121 174.887 174.700 0.110 0.000 0.998 248 T CA -0.456 61.740 62.100 0.160 0.000 0.948 248 T CB -0.329 68.604 68.868 0.108 0.000 1.170 248 T HN 0.203 nan 8.240 nan 0.000 0.508 249 T N 5.092 119.706 114.554 0.100 0.000 2.908 249 T HA 0.236 4.586 4.350 -0.000 0.000 0.301 249 T C -2.554 172.173 174.700 0.045 0.000 1.019 249 T CA -0.462 61.671 62.100 0.055 0.000 1.152 249 T CB 0.347 69.231 68.868 0.027 0.000 0.966 249 T HN 0.182 nan 8.240 nan 0.000 0.540 250 P HA 0.225 nan 4.420 nan 0.000 0.267 250 P C -2.433 174.884 177.300 0.030 0.000 1.205 250 P CA -1.223 61.899 63.100 0.035 0.000 0.765 250 P CB -0.205 31.514 31.700 0.030 0.000 0.828 251 P HA 0.182 nan 4.420 nan 0.000 0.279 251 P C -0.843 176.481 177.300 0.039 0.000 1.239 251 P CA 0.113 63.236 63.100 0.038 0.000 0.789 251 P CB 0.656 32.379 31.700 0.039 0.000 0.933 252 V N 4.147 124.087 119.914 0.042 0.000 2.709 252 V HA 0.623 4.743 4.120 -0.000 0.000 0.308 252 V C -0.529 175.569 176.094 0.007 0.000 1.062 252 V CA -0.535 61.780 62.300 0.026 0.000 0.901 252 V CB 1.935 33.767 31.823 0.015 0.000 1.003 252 V HN 0.376 nan 8.190 nan 0.000 0.425 253 L N 3.700 124.932 121.223 0.015 0.000 2.545 253 L HA 0.675 5.015 4.340 -0.000 0.000 0.258 253 L C -1.121 175.793 176.870 0.074 0.000 0.942 253 L CA -0.050 54.790 54.840 0.001 0.000 0.855 253 L CB 2.561 44.624 42.059 0.008 0.000 1.374 253 L HN 0.713 nan 8.230 nan 0.000 0.411 254 Q N 2.904 122.727 119.800 0.039 0.000 2.348 254 Q HA 0.850 5.190 4.340 -0.000 0.000 0.271 254 Q C -1.646 174.423 176.000 0.115 0.000 1.067 254 Q CA -0.208 55.590 55.803 -0.008 0.000 0.839 254 Q CB 2.403 31.091 28.738 -0.083 0.000 1.354 254 Q HN 0.431 nan 8.270 nan 0.000 0.447 255 F N -2.196 117.697 119.950 -0.095 0.000 2.623 255 F HA 0.824 5.351 4.527 -0.000 0.000 0.323 255 F C -0.844 174.902 175.800 -0.090 0.000 1.158 255 F CA -0.724 57.214 58.000 -0.103 0.000 1.030 255 F CB 1.532 40.469 39.000 -0.105 0.000 1.280 255 F HN 0.409 nan 8.300 nan 0.000 0.474 256 T N 1.423 115.975 114.554 -0.003 0.000 2.885 256 T HA 0.296 4.646 4.350 -0.000 0.000 0.322 256 T C -0.671 174.013 174.700 -0.028 0.000 1.387 256 T CA -0.587 61.479 62.100 -0.057 0.000 1.041 256 T CB 1.280 70.083 68.868 -0.108 0.000 1.287 256 T HN 0.924 nan 8.240 nan 0.000 0.491 257 N N 1.338 120.020 118.700 -0.031 0.000 2.276 257 N HA 0.064 4.804 4.740 -0.000 0.000 0.212 257 N C 1.052 176.548 175.510 -0.024 0.000 1.127 257 N CA 0.505 53.538 53.050 -0.028 0.000 0.834 257 N CB 0.015 38.479 38.487 -0.038 0.000 1.014 257 N HN 0.660 nan 8.380 nan 0.000 0.491 258 T N -3.294 111.240 114.554 -0.034 0.000 3.054 258 T HA 0.242 4.592 4.350 -0.000 0.000 0.255 258 T C 0.223 174.904 174.700 -0.032 0.000 1.035 258 T CA -0.475 61.606 62.100 -0.031 0.000 0.941 258 T CB -0.048 68.798 68.868 -0.037 0.000 1.026 258 T HN 0.065 nan 8.240 nan 0.000 0.533 259 L N 2.804 124.003 121.223 -0.041 0.000 2.265 259 L HA 0.579 4.919 4.340 -0.000 0.000 0.289 259 L C -0.719 176.123 176.870 -0.048 0.000 1.033 259 L CA 0.036 54.847 54.840 -0.047 0.000 0.814 259 L CB 1.246 43.267 42.059 -0.064 0.000 1.203 259 L HN 0.039 nan 8.230 nan 0.000 0.423 260 T N 3.218 117.752 114.554 -0.034 0.000 2.794 260 T HA 0.427 4.777 4.350 -0.000 0.000 0.280 260 T C -0.178 174.502 174.700 -0.032 0.000 0.987 260 T CA -0.333 61.751 62.100 -0.026 0.000 0.993 260 T CB 0.949 69.814 68.868 -0.004 0.000 0.939 260 T HN 0.610 nan 8.240 nan 0.000 0.449 261 T N 3.216 117.745 114.554 -0.041 0.000 2.743 261 T HA 0.359 4.709 4.350 -0.000 0.000 0.292 261 T C 0.365 175.081 174.700 0.026 0.000 0.972 261 T CA -0.483 61.587 62.100 -0.050 0.000 0.967 261 T CB 0.727 69.521 68.868 -0.124 0.000 0.926 261 T HN 0.318 nan 8.240 nan 0.000 0.459 262 V N 5.499 125.444 119.914 0.052 0.000 2.572 262 V HA 0.147 4.267 4.120 -0.000 0.000 0.291 262 V C 1.053 177.242 176.094 0.159 0.000 1.039 262 V CA 0.149 62.503 62.300 0.090 0.000 1.055 262 V CB 0.751 32.620 31.823 0.076 0.000 0.969 262 V HN 0.847 nan 8.190 nan 0.000 0.482 263 L N 5.144 126.457 121.223 0.149 0.000 2.693 263 L HA 0.315 4.655 4.340 -0.000 0.000 0.235 263 L C 0.354 177.290 176.870 0.110 0.000 1.127 263 L CA 0.041 54.986 54.840 0.175 0.000 0.914 263 L CB 0.080 42.242 42.059 0.173 0.000 1.193 263 L HN 0.450 nan 8.230 nan 0.000 0.502 264 L N 1.220 122.495 121.223 0.087 0.000 2.416 264 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 264 L C 0.353 177.250 176.870 0.045 0.000 1.161 264 L CA -0.503 54.373 54.840 0.060 0.000 0.845 264 L CB 0.382 42.473 42.059 0.053 0.000 1.119 264 L HN 0.158 nan 8.230 nan 0.000 0.464 265 D N 1.715 122.131 120.400 0.026 0.000 2.376 265 D HA -0.041 4.599 4.640 -0.000 0.000 0.268 265 D C 1.017 177.324 176.300 0.011 0.000 1.252 265 D CA -0.428 53.577 54.000 0.008 0.000 1.041 265 D CB 0.249 41.045 40.800 -0.006 0.000 1.109 265 D HN 0.591 nan 8.370 nan 0.000 0.552 266 E N -0.354 119.847 120.200 0.002 0.000 2.265 266 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 266 E C 0.314 176.920 176.600 0.009 0.000 0.996 266 E CA 0.846 57.249 56.400 0.005 0.000 0.832 266 E CB -0.549 29.150 29.700 -0.001 0.000 0.756 266 E HN 0.378 nan 8.360 nan 0.000 0.491 267 N N 0.573 119.279 118.700 0.010 0.000 2.270 267 N HA 0.100 4.840 4.740 -0.000 0.000 0.198 267 N C 0.841 176.363 175.510 0.020 0.000 1.117 267 N CA 0.821 53.879 53.050 0.014 0.000 0.845 267 N CB 0.997 39.491 38.487 0.012 0.000 0.980 267 N HN 0.428 nan 8.380 nan 0.000 0.486 268 G N 0.151 108.965 108.800 0.023 0.000 2.136 268 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 268 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 268 G C -0.256 174.664 174.900 0.034 0.000 0.989 268 G CA 0.215 45.333 45.100 0.029 0.000 0.682 268 G HN 0.181 nan 8.290 nan 0.000 0.522 269 V N 0.311 120.244 119.914 0.031 0.000 2.459 269 V HA 0.821 4.941 4.120 -0.000 0.000 0.295 269 V C 1.043 177.159 176.094 0.037 0.000 1.029 269 V CA -0.084 62.237 62.300 0.034 0.000 0.874 269 V CB 1.490 33.330 31.823 0.029 0.000 0.985 269 V HN 0.662 nan 8.190 nan 0.000 0.438 270 G N 4.483 113.312 108.800 0.048 0.000 2.557 270 G HA2 0.625 4.585 3.960 -0.000 0.000 0.302 270 G HA3 0.625 4.585 3.960 -0.000 0.000 0.302 270 G C -2.898 172.033 174.900 0.052 0.000 1.311 270 G CA -1.750 43.384 45.100 0.056 0.000 1.030 270 G HN 0.554 nan 8.290 nan 0.000 0.509 271 P HA 0.193 nan 4.420 nan 0.000 0.265 271 P C -0.585 176.755 177.300 0.066 0.000 1.193 271 P CA 0.205 63.337 63.100 0.053 0.000 0.765 271 P CB 0.594 32.331 31.700 0.062 0.000 0.823 272 L N 3.391 124.648 121.223 0.057 0.000 2.307 272 L HA 0.353 4.693 4.340 -0.000 0.000 0.284 272 L C -0.130 176.787 176.870 0.079 0.000 1.023 272 L CA -0.760 54.122 54.840 0.070 0.000 0.810 272 L CB 1.328 43.416 42.059 0.047 0.000 1.231 272 L HN 0.343 nan 8.230 nan 0.000 0.423 273 C N 3.597 122.966 119.300 0.115 0.000 2.383 273 C HA 0.090 4.550 4.460 -0.000 0.000 0.350 273 C C 1.796 176.844 174.990 0.096 0.000 1.173 273 C CA -0.771 58.318 59.018 0.118 0.000 1.645 273 C CB -0.735 27.095 27.740 0.151 0.000 2.221 273 C HN 0.881 nan 8.230 nan 0.000 0.528 274 K N 2.553 122.995 120.400 0.070 0.000 2.062 274 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 274 K C 1.323 177.955 176.600 0.052 0.000 1.051 274 K CA 1.597 57.914 56.287 0.049 0.000 0.941 274 K CB 0.008 32.526 32.500 0.031 0.000 0.719 274 K HN 0.616 nan 8.250 nan 0.000 0.440 275 G N 1.224 110.063 108.800 0.066 0.000 4.098 275 G HA2 0.103 4.063 3.960 -0.000 0.000 0.300 275 G HA3 0.103 4.063 3.960 -0.000 0.000 0.300 275 G C -0.842 174.093 174.900 0.058 0.000 1.187 275 G CA -0.500 44.635 45.100 0.058 0.000 0.964 275 G HN 0.343 nan 8.290 nan 0.000 0.559 276 E N -0.832 119.415 120.200 0.078 0.000 2.365 276 E HA -0.181 4.169 4.350 -0.000 0.000 0.237 276 E C 0.685 177.287 176.600 0.002 0.000 1.238 276 E CA 0.495 56.944 56.400 0.082 0.000 0.718 276 E CB -1.091 28.668 29.700 0.099 0.000 1.218 276 E HN 0.538 nan 8.360 nan 0.000 0.387 277 G N 0.844 109.635 108.800 -0.016 0.000 2.737 277 G HA2 0.509 4.469 3.960 -0.000 0.000 0.290 277 G HA3 0.509 4.469 3.960 -0.000 0.000 0.290 277 G C -0.939 173.861 174.900 -0.166 0.000 1.482 277 G CA -0.789 44.223 45.100 -0.147 0.000 1.017 277 G HN 0.058 nan 8.290 nan 0.000 0.529 278 L N 2.388 123.467 121.223 -0.240 0.000 2.292 278 L HA 0.691 5.031 4.340 -0.000 0.000 0.284 278 L C -1.230 175.457 176.870 -0.306 0.000 1.065 278 L CA -0.951 53.788 54.840 -0.167 0.000 0.806 278 L CB 0.459 42.412 42.059 -0.177 0.000 1.175 278 L HN 0.476 nan 8.230 nan 0.000 0.431 279 Y N 5.420 125.649 120.300 -0.118 0.000 2.331 279 Y HA 0.590 5.139 4.550 -0.000 0.000 0.338 279 Y C -0.440 175.359 175.900 -0.169 0.000 0.992 279 Y CA -0.548 57.467 58.100 -0.142 0.000 1.121 279 Y CB 1.430 39.815 38.460 -0.125 0.000 1.184 279 Y HN 0.397 nan 8.280 nan 0.000 0.469 280 L N 3.274 124.419 121.223 -0.129 0.000 2.341 280 L HA 0.689 5.029 4.340 -0.000 0.000 0.278 280 L C -0.587 176.210 176.870 -0.122 0.000 1.005 280 L CA -0.516 54.134 54.840 -0.316 0.000 0.818 280 L CB 1.860 43.420 42.059 -0.831 0.000 1.259 280 L HN 0.573 nan 8.230 nan 0.000 0.418 281 S N 1.608 117.356 115.700 0.079 0.000 2.549 281 S HA 0.815 5.285 4.470 -0.000 0.000 0.280 281 S C -0.793 174.128 174.600 0.535 0.000 1.109 281 S CA -0.724 57.618 58.200 0.238 0.000 0.905 281 S CB 2.251 65.494 63.200 0.072 0.000 1.081 281 S HN 0.863 nan 8.310 nan 0.000 0.477 282 C N -0.132 119.532 119.300 0.607 0.000 3.275 282 C HA 0.917 5.377 4.460 -0.000 0.000 0.340 282 C C -1.443 173.715 174.990 0.281 0.000 1.366 282 C CA -0.744 58.598 59.018 0.540 0.000 1.227 282 C CB 0.649 28.704 27.740 0.525 0.000 1.512 282 C HN 1.005 nan 8.230 nan 0.000 0.461 283 V N 1.175 121.115 119.914 0.044 0.000 2.823 283 V HA 0.636 4.756 4.120 -0.000 0.000 0.296 283 V C -2.088 173.939 176.094 -0.112 0.000 1.250 283 V CA 0.074 62.292 62.300 -0.136 0.000 0.939 283 V CB 1.962 33.520 31.823 -0.441 0.000 1.062 283 V HN 1.043 nan 8.190 nan 0.000 0.433 284 D N 7.333 127.680 120.400 -0.089 0.000 2.363 284 D HA 0.408 5.048 4.640 -0.000 0.000 0.258 284 D C -0.439 175.740 176.300 -0.201 0.000 1.259 284 D CA 0.016 53.953 54.000 -0.105 0.000 0.921 284 D CB 1.725 42.592 40.800 0.111 0.000 1.201 284 D HN 0.491 nan 8.370 nan 0.000 0.524 285 I N 2.098 122.468 120.570 -0.334 0.000 2.342 285 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 285 I C 1.548 177.518 176.117 -0.245 0.000 1.010 285 I CA -0.349 60.806 61.300 -0.242 0.000 1.308 285 I CB 1.364 39.219 38.000 -0.242 0.000 1.400 285 I HN 0.118 nan 8.210 nan 0.000 0.488 286 M N 4.067 123.597 119.600 -0.117 0.000 2.465 286 M HA 0.318 4.798 4.480 -0.000 0.000 0.249 286 M C 0.876 177.132 176.300 -0.073 0.000 1.130 286 M CA 0.192 55.461 55.300 -0.053 0.000 1.067 286 M CB -0.386 32.193 32.600 -0.035 0.000 1.394 286 M HN 0.879 nan 8.290 nan 0.000 0.483 287 G N -0.790 107.935 108.800 -0.125 0.000 2.260 287 G HA2 0.030 3.990 3.960 -0.000 0.000 0.250 287 G HA3 0.030 3.990 3.960 -0.000 0.000 0.250 287 G C -2.006 172.744 174.900 -0.250 0.000 1.340 287 G CA -0.951 43.965 45.100 -0.306 0.000 1.056 287 G HN 0.221 nan 8.290 nan 0.000 0.471 288 W N 0.586 121.975 121.300 0.149 0.000 2.962 288 W HA 0.693 5.353 4.660 -0.000 0.000 0.341 288 W C 0.368 176.964 176.519 0.128 0.000 1.155 288 W CA -0.703 56.722 57.345 0.134 0.000 1.165 288 W CB 1.921 31.387 29.460 0.010 0.000 1.435 288 W HN 0.954 nan 8.180 nan 0.000 0.546 289 R N 0.033 120.791 120.500 0.431 0.000 2.664 289 R HA 0.813 5.153 4.340 -0.000 0.000 0.286 289 R C -1.461 174.859 176.300 0.034 0.000 0.967 289 R CA -0.707 55.525 56.100 0.219 0.000 0.933 289 R CB 1.619 32.041 30.300 0.204 0.000 1.146 289 R HN 0.142 nan 8.270 nan 0.000 0.468 290 V N 2.088 121.935 119.914 -0.111 0.000 2.495 290 V HA 0.324 4.444 4.120 -0.000 0.000 0.298 290 V C 0.575 176.600 176.094 -0.115 0.000 1.031 290 V CA -0.711 61.441 62.300 -0.246 0.000 0.871 290 V CB 1.540 33.124 31.823 -0.398 0.000 0.988 290 V HN 1.056 nan 8.190 nan 0.000 0.432 291 T N 2.153 116.676 114.554 -0.052 0.000 2.770 291 T HA 0.304 4.654 4.350 -0.000 0.000 0.281 291 T C 0.883 175.519 174.700 -0.106 0.000 0.981 291 T CA -0.347 61.725 62.100 -0.047 0.000 0.955 291 T CB 0.807 69.700 68.868 0.041 0.000 1.060 291 T HN 0.575 nan 8.240 nan 0.000 0.531 292 R N 0.332 120.738 120.500 -0.158 0.000 2.297 292 R HA 0.154 4.494 4.340 -0.000 0.000 0.197 292 R C -0.006 176.186 176.300 -0.179 0.000 0.943 292 R CA 0.021 55.993 56.100 -0.214 0.000 1.038 292 R CB -0.026 30.052 30.300 -0.371 0.000 0.957 292 R HN 0.544 nan 8.270 nan 0.000 0.484 293 N N 1.155 119.780 118.700 -0.125 0.000 2.527 293 N HA 0.048 4.788 4.740 -0.000 0.000 0.236 293 N C -0.815 174.630 175.510 -0.109 0.000 0.999 293 N CA -0.337 52.601 53.050 -0.187 0.000 0.935 293 N CB 0.828 39.262 38.487 -0.089 0.000 1.132 293 N HN 0.033 nan 8.380 nan 0.000 0.511 294 Y N 0.203 120.490 120.300 -0.021 0.000 3.491 294 Y HA -0.277 4.273 4.550 -0.000 0.000 0.215 294 Y C 0.033 175.920 175.900 -0.021 0.000 1.219 294 Y CA 0.193 58.279 58.100 -0.024 0.000 1.485 294 Y CB -2.470 35.976 38.460 -0.024 0.000 1.450 294 Y HN 0.582 nan 8.280 nan 0.000 0.603 295 D N -2.424 118.025 120.400 0.083 0.000 2.737 295 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 295 D C -0.040 176.335 176.300 0.125 0.000 1.155 295 D CA 1.060 55.097 54.000 0.063 0.000 0.667 295 D CB -1.013 39.843 40.800 0.092 0.000 1.060 295 D HN 0.279 nan 8.370 nan 0.000 0.427 296 V N 0.835 120.801 119.914 0.087 0.000 2.540 296 V HA -0.012 4.108 4.120 -0.000 0.000 0.297 296 V C 0.853 176.984 176.094 0.062 0.000 1.024 296 V CA 0.451 62.791 62.300 0.066 0.000 1.105 296 V CB 0.649 32.499 31.823 0.043 0.000 0.938 296 V HN 0.212 nan 8.190 nan 0.000 0.482 297 H N 3.491 122.418 119.070 -0.238 0.000 2.463 297 H HA 0.580 5.136 4.556 -0.000 0.000 0.332 297 H C -0.166 175.022 175.328 -0.233 0.000 1.127 297 H CA -0.424 55.481 56.048 -0.237 0.000 1.238 297 H CB 0.865 30.250 29.762 -0.628 0.000 1.478 297 H HN 0.650 nan 8.280 nan 0.000 0.499 298 H N 2.220 121.418 119.070 0.213 0.000 2.658 298 H HA 0.032 4.588 4.556 -0.000 0.000 0.337 298 H C -0.621 175.056 175.328 0.582 0.000 1.009 298 H CA -0.752 55.504 56.048 0.346 0.000 1.231 298 H CB 0.913 30.857 29.762 0.304 0.000 1.508 298 H HN 0.615 nan 8.280 nan 0.000 0.517 299 W N 2.411 124.089 121.300 0.630 0.000 2.158 299 W HA 0.149 4.809 4.660 -0.000 0.000 0.339 299 W C 0.861 177.590 176.519 0.350 0.000 1.294 299 W CA -0.046 57.548 57.345 0.414 0.000 1.231 299 W CB 0.498 30.107 29.460 0.248 0.000 1.143 299 W HN 0.346 nan 8.180 nan 0.000 0.571 300 R N 1.894 122.606 120.500 0.353 0.000 2.534 300 R HA 0.693 5.033 4.340 -0.000 0.000 0.301 300 R C -0.481 175.722 176.300 -0.161 0.000 0.961 300 R CA -0.648 55.369 56.100 -0.138 0.000 0.871 300 R CB 1.134 31.213 30.300 -0.367 0.000 1.170 300 R HN 0.556 nan 8.270 nan 0.000 0.446 301 G N 3.055 111.695 108.800 -0.267 0.000 2.533 301 G HA2 0.680 4.640 3.960 -0.000 0.000 0.304 301 G HA3 0.680 4.640 3.960 -0.000 0.000 0.304 301 G C -1.481 173.282 174.900 -0.228 0.000 1.263 301 G CA -0.677 44.310 45.100 -0.189 0.000 0.964 301 G HN 0.443 nan 8.290 nan 0.000 0.479 302 L N 1.232 122.371 121.223 -0.140 0.000 2.354 302 L HA 0.529 4.869 4.340 -0.000 0.000 0.264 302 L C -2.090 174.744 176.870 -0.059 0.000 1.008 302 L CA -2.126 52.638 54.840 -0.127 0.000 0.819 302 L CB 3.216 45.209 42.059 -0.111 0.000 1.339 302 L HN 0.355 nan 8.230 nan 0.000 0.420 303 P HA 0.179 nan 4.420 nan 0.000 0.274 303 P C -1.393 175.939 177.300 0.054 0.000 1.237 303 P CA -0.502 62.625 63.100 0.045 0.000 0.793 303 P CB 1.286 33.022 31.700 0.061 0.000 0.977 304 R N 1.704 122.281 120.500 0.128 0.000 2.534 304 R HA 0.376 4.716 4.340 -0.000 0.000 0.301 304 R C -1.361 175.031 176.300 0.154 0.000 0.961 304 R CA -0.821 55.306 56.100 0.046 0.000 0.871 304 R CB 1.024 31.300 30.300 -0.040 0.000 1.170 304 R HN 0.497 nan 8.270 nan 0.000 0.446 305 Y N 4.261 124.506 120.300 -0.091 0.000 2.352 305 Y HA 0.511 5.061 4.550 -0.000 0.000 0.326 305 Y C -1.656 174.161 175.900 -0.139 0.000 1.166 305 Y CA -0.522 57.595 58.100 0.029 0.000 1.182 305 Y CB 0.947 39.402 38.460 -0.009 0.000 1.216 305 Y HN 0.498 nan 8.280 nan 0.000 0.474 306 F N 4.489 123.979 119.950 -0.766 0.000 2.547 306 F HA 0.449 4.976 4.527 -0.000 0.000 0.316 306 F C -0.688 174.632 175.800 -0.799 0.000 1.121 306 F CA -1.006 56.642 58.000 -0.585 0.000 0.911 306 F CB 2.143 40.971 39.000 -0.287 0.000 1.179 306 F HN 0.366 nan 8.300 nan 0.000 0.443 307 K N 4.415 124.646 120.400 -0.283 0.000 2.616 307 K HA 0.631 4.951 4.320 -0.000 0.000 0.241 307 K C -1.727 174.854 176.600 -0.031 0.000 0.961 307 K CA -0.414 55.783 56.287 -0.150 0.000 0.942 307 K CB 0.683 33.190 32.500 0.011 0.000 1.153 307 K HN 0.547 nan 8.250 nan 0.000 0.452 308 I N 2.525 123.077 120.570 -0.030 0.000 2.353 308 I HA 0.230 4.400 4.170 -0.000 0.000 0.293 308 I C 0.118 176.221 176.117 -0.025 0.000 0.992 308 I CA -0.256 61.042 61.300 -0.005 0.000 1.268 308 I CB 1.990 39.983 38.000 -0.013 0.000 1.387 308 I HN 0.406 nan 8.210 nan 0.000 0.478 309 T N 7.239 121.796 114.554 0.005 0.000 2.767 309 T HA 0.725 5.075 4.350 -0.000 0.000 0.284 309 T C -0.296 174.417 174.700 0.022 0.000 0.973 309 T CA -0.352 61.752 62.100 0.008 0.000 0.996 309 T CB 0.443 69.330 68.868 0.031 0.000 0.927 309 T HN 0.193 nan 8.240 nan 0.000 0.456 310 L N 3.514 124.745 121.223 0.012 0.000 2.333 310 L HA 0.777 5.117 4.340 -0.000 0.000 0.263 310 L C 0.128 177.155 176.870 0.262 0.000 1.014 310 L CA -1.021 53.875 54.840 0.094 0.000 0.820 310 L CB 1.859 43.888 42.059 -0.050 0.000 1.352 310 L HN 0.611 nan 8.230 nan 0.000 0.421 311 R N -0.121 120.595 120.500 0.359 0.000 2.774 311 R HA 0.649 4.989 4.340 -0.000 0.000 0.272 311 R C -1.437 174.947 176.300 0.141 0.000 1.000 311 R CA -1.089 55.181 56.100 0.283 0.000 0.906 311 R CB 1.692 32.063 30.300 0.118 0.000 1.227 311 R HN 0.357 nan 8.270 nan 0.000 0.468 312 K N 1.426 121.702 120.400 -0.207 0.000 2.249 312 K HA 0.276 4.596 4.320 -0.000 0.000 0.280 312 K C -0.417 175.966 176.600 -0.362 0.000 1.033 312 K CA -0.625 55.344 56.287 -0.529 0.000 0.946 312 K CB 1.216 33.241 32.500 -0.792 0.000 1.005 312 K HN 0.388 nan 8.250 nan 0.000 0.469 313 R N 1.868 122.159 120.500 -0.349 0.000 2.670 313 R HA 0.285 4.625 4.340 -0.000 0.000 0.289 313 R C -1.705 174.439 176.300 -0.260 0.000 0.965 313 R CA -0.508 55.460 56.100 -0.219 0.000 0.899 313 R CB 0.797 31.055 30.300 -0.071 0.000 1.173 313 R HN 0.532 nan 8.270 nan 0.000 0.456 314 W N 4.978 126.242 121.300 -0.060 0.000 2.322 314 W HA 0.398 5.058 4.660 -0.000 0.000 0.307 314 W C -0.269 176.226 176.519 -0.039 0.000 1.220 314 W CA -0.412 56.900 57.345 -0.055 0.000 1.210 314 W CB 1.420 30.854 29.460 -0.044 0.000 1.223 314 W HN 0.321 nan 8.180 nan 0.000 0.511 315 V N 1.674 121.719 119.914 0.219 0.000 2.735 315 V HA 0.550 4.670 4.120 -0.000 0.000 0.310 315 V C -0.035 176.128 176.094 0.114 0.000 1.061 315 V CA -1.746 60.627 62.300 0.122 0.000 0.913 315 V CB 1.426 33.285 31.823 0.059 0.000 1.005 315 V HN 0.409 nan 8.190 nan 0.000 0.428 316 K N 0.000 120.444 120.400 0.073 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.316 56.287 0.048 0.000 0.838 316 K CB 0.000 32.516 32.500 0.027 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543