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 1ar9_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVMNTPGS NQYLTADNFQ SPCALPEFDV TPPIDIPGEV KNMMELAEID DATA SEQUENCE TMIPFDLSAT KKNTMEMYRV RLSDKPHTDD PILCLSLSPA SDPRLSHTML DATA SEQUENCE GEILNYYTHW AGSLKFTFLF CGSMMATGKL LVSYAPPGAD PPKKRKEAML DATA SEQUENCE GTHVIWDIGL QSSCTMVVPW ISNTTYRQTI DDSFTEGGYI SVFYQTRIVV DATA SEQUENCE PLSTPREMDI LGFVSACNDF SVRLLRDTTH IEQKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 L N 1.728 122.947 121.223 -0.007 0.000 2.615 2 L HA 0.406 4.746 4.340 0.000 0.000 0.271 2 L C -1.705 175.160 176.870 -0.008 0.000 1.183 2 L CA -0.988 53.847 54.840 -0.007 0.000 0.933 2 L CB -0.174 41.880 42.059 -0.008 0.000 1.199 2 L HN 0.266 nan 8.230 nan 0.000 0.487 3 P HA 0.120 nan 4.420 nan 0.000 0.261 3 P C -1.102 176.194 177.300 -0.007 0.000 1.203 3 P CA 0.052 63.149 63.100 -0.006 0.000 0.767 3 P CB 0.369 32.066 31.700 -0.005 0.000 0.785 4 V N 0.990 120.899 119.914 -0.009 0.000 2.960 4 V HA 0.704 4.824 4.120 0.000 0.000 0.315 4 V C -0.562 175.527 176.094 -0.009 0.000 1.087 4 V CA -1.030 61.264 62.300 -0.010 0.000 0.982 4 V CB 2.599 34.414 31.823 -0.014 0.000 1.039 4 V HN 0.408 nan 8.190 nan 0.000 0.437 5 M N 3.532 123.126 119.600 -0.009 0.000 2.106 5 M HA 0.495 4.975 4.480 0.000 0.000 0.288 5 M C -0.986 175.309 176.300 -0.008 0.000 0.941 5 M CA -0.476 54.819 55.300 -0.007 0.000 0.934 5 M CB 1.341 33.938 32.600 -0.004 0.000 1.551 5 M HN 0.895 nan 8.290 nan 0.000 0.437 6 N N 3.258 121.953 118.700 -0.009 0.000 2.411 6 N HA 0.055 4.795 4.740 0.000 0.000 0.265 6 N C -0.115 175.392 175.510 -0.005 0.000 1.266 6 N CA 0.489 53.533 53.050 -0.010 0.000 0.889 6 N CB 0.807 39.288 38.487 -0.010 0.000 1.069 6 N HN 0.628 nan 8.380 nan 0.000 0.476 7 T N -0.418 114.134 114.554 -0.004 0.000 2.927 7 T HA 0.501 4.851 4.350 0.000 0.000 0.281 7 T C -2.473 172.231 174.700 0.007 0.000 0.998 7 T CA -1.838 60.263 62.100 0.003 0.000 1.019 7 T CB 1.164 70.036 68.868 0.006 0.000 1.061 7 T HN 0.163 nan 8.240 nan 0.000 0.518 8 P HA 0.285 nan 4.420 nan 0.000 0.265 8 P C 1.135 178.449 177.300 0.023 0.000 1.187 8 P CA 1.011 64.119 63.100 0.015 0.000 0.766 8 P CB 0.016 31.724 31.700 0.013 0.000 0.820 9 G N 1.139 109.955 108.800 0.027 0.000 2.234 9 G HA2 -0.245 3.715 3.960 0.000 0.000 0.235 9 G HA3 -0.245 3.715 3.960 0.000 0.000 0.235 9 G C 0.389 175.314 174.900 0.041 0.000 0.997 9 G CA 0.051 45.176 45.100 0.042 0.000 0.623 9 G HN 0.641 nan 8.290 nan 0.000 0.514 10 S N 1.558 117.271 115.700 0.021 0.000 2.575 10 S HA 0.318 4.788 4.470 0.000 0.000 0.295 10 S C 1.302 175.912 174.600 0.016 0.000 1.267 10 S CA 0.796 59.000 58.200 0.007 0.000 1.074 10 S CB 0.277 63.475 63.200 -0.003 0.000 0.829 10 S HN 0.654 nan 8.310 nan 0.000 0.497 11 N N -0.079 118.629 118.700 0.013 0.000 2.936 11 N HA -0.182 4.558 4.740 0.000 0.000 0.236 11 N C 0.219 175.767 175.510 0.064 0.000 0.930 11 N CA 1.355 54.421 53.050 0.026 0.000 0.966 11 N CB -0.915 37.582 38.487 0.016 0.000 1.090 11 N HN 0.942 nan 8.380 nan 0.000 0.592 12 Q N 0.111 119.960 119.800 0.082 0.000 2.417 12 Q HA 0.189 4.529 4.340 0.000 0.000 0.241 12 Q C -0.566 175.558 176.000 0.206 0.000 1.008 12 Q CA -0.091 55.781 55.803 0.114 0.000 0.901 12 Q CB 0.603 29.392 28.738 0.085 0.000 1.259 12 Q HN 0.277 nan 8.270 nan 0.000 0.489 13 Y N 3.160 123.488 120.300 0.046 0.000 2.464 13 Y HA 0.348 4.898 4.550 0.000 0.000 0.326 13 Y C -1.721 174.204 175.900 0.042 0.000 0.969 13 Y CA -2.030 56.102 58.100 0.054 0.000 1.270 13 Y CB 0.683 39.166 38.460 0.038 0.000 1.103 13 Y HN 0.698 nan 8.280 nan 0.000 0.491 14 L N 6.803 128.020 121.223 -0.011 0.000 2.278 14 L HA 0.312 4.652 4.340 0.000 0.000 0.287 14 L C 1.253 177.935 176.870 -0.312 0.000 1.072 14 L CA 0.521 55.249 54.840 -0.186 0.000 0.819 14 L CB 0.837 42.870 42.059 -0.044 0.000 1.176 14 L HN 0.770 nan 8.230 nan 0.000 0.435 15 T N 1.133 115.380 114.554 -0.512 0.000 3.007 15 T HA -0.034 4.316 4.350 0.000 0.000 0.270 15 T C 1.166 175.806 174.700 -0.099 0.000 1.107 15 T CA 0.842 62.738 62.100 -0.341 0.000 1.118 15 T CB -0.238 68.443 68.868 -0.312 0.000 0.889 15 T HN 0.664 nan 8.240 nan 0.000 0.506 16 A N 2.005 124.757 122.820 -0.113 0.000 2.345 16 A HA 0.288 4.608 4.320 0.000 0.000 0.225 16 A C 0.791 178.307 177.584 -0.114 0.000 1.243 16 A CA -0.159 51.825 52.037 -0.089 0.000 0.875 16 A CB -0.377 18.569 19.000 -0.089 0.000 0.929 16 A HN 0.729 nan 8.150 nan 0.000 0.502 17 D N -0.506 119.822 120.400 -0.121 0.000 2.384 17 D HA 0.108 4.748 4.640 0.000 0.000 0.244 17 D C -0.271 175.827 176.300 -0.337 0.000 1.251 17 D CA -0.326 53.499 54.000 -0.291 0.000 0.961 17 D CB 0.335 40.963 40.800 -0.287 0.000 1.116 17 D HN 0.010 nan 8.370 nan 0.000 0.484 18 N N -0.441 117.881 118.700 -0.630 0.000 2.716 18 N HA 0.200 4.940 4.740 0.000 0.000 0.245 18 N C -2.070 173.215 175.510 -0.376 0.000 1.495 18 N CA -0.482 52.344 53.050 -0.373 0.000 0.759 18 N CB -0.298 38.043 38.487 -0.243 0.000 1.261 18 N HN 0.184 nan 8.380 nan 0.000 0.515 19 F N 0.004 119.967 119.950 0.022 0.000 2.541 19 F HA 0.533 5.060 4.527 -0.000 0.000 0.331 19 F C 1.125 176.927 175.800 0.005 0.000 1.057 19 F CA -0.662 57.346 58.000 0.014 0.000 0.975 19 F CB 1.019 40.028 39.000 0.016 0.000 1.246 19 F HN 0.070 nan 8.300 nan 0.000 0.484 20 Q N 0.435 120.380 119.800 0.241 0.000 2.368 20 Q HA 0.571 4.911 4.340 0.000 0.000 0.237 20 Q C -0.579 175.472 176.000 0.086 0.000 0.987 20 Q CA -0.379 55.493 55.803 0.115 0.000 0.896 20 Q CB 1.455 30.238 28.738 0.075 0.000 1.241 20 Q HN 0.740 nan 8.270 nan 0.000 0.485 21 S N -0.135 115.592 115.700 0.044 0.000 2.570 21 S HA 0.632 5.102 4.470 0.000 0.000 0.270 21 S C -2.774 171.828 174.600 0.003 0.000 1.149 21 S CA -1.372 56.839 58.200 0.018 0.000 0.837 21 S CB 0.710 63.919 63.200 0.014 0.000 1.124 21 S HN 0.426 nan 8.310 nan 0.000 0.465 22 P HA 0.329 nan 4.420 nan 0.000 0.271 22 P C -0.562 176.731 177.300 -0.012 0.000 1.216 22 P CA -0.380 62.715 63.100 -0.009 0.000 0.776 22 P CB 0.094 31.787 31.700 -0.012 0.000 0.881 23 C N 2.630 121.925 119.300 -0.008 0.000 2.482 23 C HA 0.440 4.900 4.460 0.000 0.000 0.378 23 C C 1.823 176.804 174.990 -0.015 0.000 1.284 23 C CA 0.137 59.146 59.018 -0.015 0.000 1.826 23 C CB -1.192 26.544 27.740 -0.006 0.000 2.473 23 C HN 0.761 nan 8.230 nan 0.000 0.562 24 A N 5.359 128.161 122.820 -0.029 0.000 2.121 24 A HA 0.141 4.461 4.320 0.000 0.000 0.218 24 A C 0.876 178.450 177.584 -0.015 0.000 1.154 24 A CA 1.024 53.046 52.037 -0.025 0.000 0.679 24 A CB -0.166 18.812 19.000 -0.037 0.000 0.795 24 A HN 0.850 nan 8.150 nan 0.000 0.458 25 L N 1.346 122.557 121.223 -0.021 0.000 2.556 25 L HA 0.288 4.628 4.340 0.000 0.000 0.243 25 L C -2.632 174.282 176.870 0.072 0.000 1.331 25 L CA -1.850 53.002 54.840 0.021 0.000 0.927 25 L CB 1.204 43.236 42.059 -0.044 0.000 1.219 25 L HN 0.031 nan 8.230 nan 0.000 0.490 26 P HA 0.053 nan 4.420 nan 0.000 0.269 26 P C 0.295 177.652 177.300 0.096 0.000 1.215 26 P CA 0.152 63.291 63.100 0.065 0.000 0.780 26 P CB 0.560 32.284 31.700 0.040 0.000 0.898 27 E N -1.241 119.011 120.200 0.087 0.000 2.971 27 E HA -0.272 4.078 4.350 0.000 0.000 0.271 27 E C -0.040 176.620 176.600 0.100 0.000 1.053 27 E CA 0.627 57.073 56.400 0.077 0.000 0.817 27 E CB -2.085 27.639 29.700 0.040 0.000 1.410 27 E HN 0.523 nan 8.360 nan 0.000 0.445 28 F N 1.867 121.816 119.950 -0.002 0.000 2.608 28 F HA 0.023 4.550 4.527 0.000 0.000 0.380 28 F C 0.947 176.746 175.800 -0.002 0.000 1.083 28 F CA 0.132 58.131 58.000 -0.002 0.000 1.266 28 F CB 0.468 39.467 39.000 -0.002 0.000 1.076 28 F HN -0.233 nan 8.300 nan 0.000 0.574 29 D N 5.951 126.007 120.400 -0.574 0.000 2.455 29 D HA 0.118 4.758 4.640 0.000 0.000 0.234 29 D C -0.525 175.587 176.300 -0.314 0.000 1.224 29 D CA -0.017 53.758 54.000 -0.374 0.000 0.999 29 D CB 0.135 40.726 40.800 -0.347 0.000 1.072 29 D HN 0.273 nan 8.370 nan 0.000 0.514 30 V N 3.455 123.407 119.914 0.064 0.000 2.599 30 V HA -0.023 4.097 4.120 0.000 0.000 0.300 30 V C 1.138 177.280 176.094 0.079 0.000 1.034 30 V CA 0.126 62.551 62.300 0.209 0.000 1.115 30 V CB 0.965 32.911 31.823 0.206 0.000 0.934 30 V HN 0.480 nan 8.190 nan 0.000 0.485 31 T N 8.143 122.755 114.554 0.096 0.000 2.853 31 T HA 0.195 4.545 4.350 0.000 0.000 0.298 31 T C -1.794 172.932 174.700 0.044 0.000 0.978 31 T CA -0.500 61.629 62.100 0.048 0.000 1.152 31 T CB 0.547 69.446 68.868 0.052 0.000 0.914 31 T HN 0.621 nan 8.240 nan 0.000 0.539 32 P HA 0.241 nan 4.420 nan 0.000 0.269 32 P C -2.363 174.948 177.300 0.019 0.000 1.217 32 P CA -1.221 61.891 63.100 0.020 0.000 0.783 32 P CB -0.523 31.183 31.700 0.011 0.000 0.898 33 P HA 0.280 nan 4.420 nan 0.000 0.274 33 P C -0.170 177.135 177.300 0.008 0.000 1.237 33 P CA -0.149 62.958 63.100 0.012 0.000 0.793 33 P CB 0.397 32.102 31.700 0.009 0.000 0.977 34 I N -2.681 117.893 120.570 0.006 0.000 3.133 34 I HA 0.517 4.687 4.170 0.000 0.000 0.311 34 I C -0.305 175.813 176.117 0.001 0.000 1.072 34 I CA -1.064 60.238 61.300 0.003 0.000 1.015 34 I CB 1.759 39.761 38.000 0.002 0.000 1.233 34 I HN 0.002 nan 8.210 nan 0.000 0.473 35 D N 3.252 123.651 120.400 -0.001 0.000 2.558 35 D HA 0.352 4.992 4.640 0.000 0.000 0.221 35 D C -0.058 176.240 176.300 -0.003 0.000 1.143 35 D CA -0.266 53.733 54.000 -0.002 0.000 1.010 35 D CB -0.277 40.521 40.800 -0.003 0.000 1.068 35 D HN 0.422 nan 8.370 nan 0.000 0.511 36 I N 3.676 124.244 120.570 -0.003 0.000 2.618 36 I HA 0.106 4.276 4.170 0.000 0.000 0.284 36 I C -1.412 174.701 176.117 -0.006 0.000 1.146 36 I CA -1.532 59.765 61.300 -0.004 0.000 1.425 36 I CB 0.336 38.334 38.000 -0.004 0.000 1.383 36 I HN 0.196 nan 8.210 nan 0.000 0.562 37 P HA 0.127 nan 4.420 nan 0.000 0.269 37 P C 0.562 177.856 177.300 -0.011 0.000 1.215 37 P CA 0.086 63.180 63.100 -0.009 0.000 0.780 37 P CB 0.630 32.324 31.700 -0.010 0.000 0.898 38 G N 0.057 108.849 108.800 -0.013 0.000 2.142 38 G HA2 -0.235 3.725 3.960 0.000 0.000 0.225 38 G HA3 -0.235 3.725 3.960 0.000 0.000 0.225 38 G C 0.043 174.934 174.900 -0.015 0.000 1.015 38 G CA -0.094 44.997 45.100 -0.015 0.000 0.716 38 G HN 0.721 nan 8.290 nan 0.000 0.508 39 E N -0.089 120.103 120.200 -0.014 0.000 2.384 39 E HA 0.407 4.757 4.350 0.000 0.000 0.266 39 E C 0.276 176.867 176.600 -0.016 0.000 1.012 39 E CA -0.319 56.072 56.400 -0.013 0.000 0.901 39 E CB 0.717 30.410 29.700 -0.011 0.000 0.967 39 E HN 0.170 nan 8.360 nan 0.000 0.435 40 V N 5.704 125.609 119.914 -0.016 0.000 2.459 40 V HA 0.184 4.304 4.120 0.000 0.000 0.295 40 V C 0.714 176.798 176.094 -0.016 0.000 1.029 40 V CA -0.640 61.650 62.300 -0.018 0.000 0.874 40 V CB 1.608 33.419 31.823 -0.020 0.000 0.985 40 V HN 0.710 nan 8.190 nan 0.000 0.438 41 K N 2.054 122.445 120.400 -0.015 0.000 2.348 41 K HA 0.260 4.580 4.320 0.000 0.000 0.194 41 K C 0.343 176.937 176.600 -0.011 0.000 1.052 41 K CA 0.242 56.522 56.287 -0.012 0.000 1.004 41 K CB 0.411 32.904 32.500 -0.012 0.000 0.873 41 K HN 0.597 nan 8.250 nan 0.000 0.523 42 N N 0.585 119.278 118.700 -0.012 0.000 2.369 42 N HA 0.126 4.866 4.740 0.000 0.000 0.287 42 N C 0.621 176.125 175.510 -0.010 0.000 1.067 42 N CA -0.110 52.934 53.050 -0.010 0.000 0.888 42 N CB 1.335 39.815 38.487 -0.013 0.000 1.616 42 N HN -0.299 nan 8.380 nan 0.000 0.482 43 M N 1.875 121.476 119.600 0.001 0.000 2.260 43 M HA -0.087 4.393 4.480 0.000 0.000 0.261 43 M C 1.661 177.958 176.300 -0.005 0.000 1.066 43 M CA 1.252 56.556 55.300 0.007 0.000 1.082 43 M CB -0.582 32.050 32.600 0.053 0.000 1.388 43 M HN 0.596 nan 8.290 nan 0.000 0.419 44 M N -0.351 119.242 119.600 -0.011 0.000 2.446 44 M HA -0.131 4.349 4.480 0.000 0.000 0.263 44 M C 1.743 178.023 176.300 -0.034 0.000 1.066 44 M CA 1.116 56.410 55.300 -0.009 0.000 1.087 44 M CB -1.145 31.466 32.600 0.019 0.000 1.406 44 M HN 0.362 nan 8.290 nan 0.000 0.459 45 E N 0.412 120.593 120.200 -0.032 0.000 2.077 45 E HA -0.158 4.192 4.350 0.000 0.000 0.193 45 E C 2.117 178.683 176.600 -0.056 0.000 0.989 45 E CA 1.016 57.391 56.400 -0.042 0.000 0.800 45 E CB -0.141 29.539 29.700 -0.033 0.000 0.746 45 E HN 0.480 nan 8.360 nan 0.000 0.452 46 L N 0.389 121.583 121.223 -0.049 0.000 2.056 46 L HA -0.111 4.229 4.340 0.000 0.000 0.207 46 L C 2.608 179.427 176.870 -0.085 0.000 1.078 46 L CA 0.917 55.724 54.840 -0.055 0.000 0.749 46 L CB -0.643 41.394 42.059 -0.037 0.000 0.901 46 L HN 0.132 nan 8.230 nan 0.000 0.433 47 A N 0.026 122.785 122.820 -0.101 0.000 2.070 47 A HA -0.182 4.138 4.320 0.000 0.000 0.220 47 A C 2.051 179.496 177.584 -0.233 0.000 1.159 47 A CA 1.310 53.237 52.037 -0.183 0.000 0.656 47 A CB -0.389 18.480 19.000 -0.219 0.000 0.800 47 A HN 0.474 nan 8.150 nan 0.000 0.453 48 E N -0.587 119.511 120.200 -0.170 0.000 2.482 48 E HA 0.077 4.427 4.350 0.000 0.000 0.196 48 E C -0.322 176.191 176.600 -0.146 0.000 1.047 48 E CA -0.142 56.159 56.400 -0.165 0.000 0.869 48 E CB -0.052 29.580 29.700 -0.113 0.000 0.836 48 E HN 0.654 nan 8.360 nan 0.000 0.520 49 I N 2.188 122.681 120.570 -0.129 0.000 2.441 49 I HA 0.015 4.185 4.170 0.000 0.000 0.287 49 I C 0.233 176.279 176.117 -0.119 0.000 1.049 49 I CA -0.551 60.682 61.300 -0.113 0.000 1.381 49 I CB 0.613 38.562 38.000 -0.086 0.000 1.409 49 I HN -0.213 nan 8.210 nan 0.000 0.523 50 D N 5.185 125.512 120.400 -0.121 0.000 2.451 50 D HA 0.071 4.711 4.640 0.000 0.000 0.254 50 D C 0.194 176.527 176.300 0.055 0.000 1.204 50 D CA 0.488 54.444 54.000 -0.072 0.000 0.896 50 D CB 0.674 41.374 40.800 -0.165 0.000 1.136 50 D HN 0.600 nan 8.370 nan 0.000 0.499 51 T N -0.140 114.460 114.554 0.076 0.000 2.912 51 T HA 0.521 4.871 4.350 0.000 0.000 0.288 51 T C 0.271 174.993 174.700 0.036 0.000 1.030 51 T CA -1.066 61.093 62.100 0.099 0.000 1.020 51 T CB 1.595 70.454 68.868 -0.014 0.000 1.056 51 T HN 0.254 nan 8.240 nan 0.000 0.480 52 M N 2.512 122.007 119.600 -0.175 0.000 2.217 52 M HA 0.417 4.897 4.480 0.000 0.000 0.354 52 M C -0.815 175.303 176.300 -0.304 0.000 1.225 52 M CA -0.575 54.352 55.300 -0.622 0.000 1.137 52 M CB 0.138 32.256 32.600 -0.803 0.000 1.576 52 M HN 0.594 nan 8.290 nan 0.000 0.461 53 I N 7.778 128.141 120.570 -0.345 0.000 2.416 53 I HA 0.230 4.400 4.170 0.000 0.000 0.288 53 I C -1.860 174.182 176.117 -0.125 0.000 1.051 53 I CA -1.914 59.176 61.300 -0.349 0.000 1.375 53 I CB 0.722 38.168 38.000 -0.924 0.000 1.407 53 I HN 0.511 nan 8.210 nan 0.000 0.516 54 P HA 0.125 nan 4.420 nan 0.000 0.225 54 P C 0.401 177.615 177.300 -0.142 0.000 1.813 54 P CA -0.068 62.865 63.100 -0.278 0.000 1.013 54 P CB -0.218 31.247 31.700 -0.391 0.000 1.961 55 F N 0.105 120.054 119.950 -0.002 0.000 2.126 55 F HA -0.133 4.394 4.527 0.000 0.000 0.299 55 F C 1.518 177.310 175.800 -0.014 0.000 1.096 55 F CA 1.517 59.529 58.000 0.020 0.000 1.255 55 F CB -0.336 38.702 39.000 0.062 0.000 0.997 55 F HN 0.131 nan 8.300 nan 0.000 0.479 56 D N 0.719 121.215 120.400 0.159 0.000 2.564 56 D HA 0.156 4.796 4.640 0.000 0.000 0.226 56 D C 0.058 176.355 176.300 -0.004 0.000 1.149 56 D CA 0.048 54.090 54.000 0.069 0.000 0.994 56 D CB -0.132 40.701 40.800 0.054 0.000 1.029 56 D HN 0.158 nan 8.370 nan 0.000 0.517 57 L N 2.164 123.384 121.223 -0.006 0.000 2.939 57 L HA 0.068 4.408 4.340 0.000 0.000 0.239 57 L C 1.177 178.032 176.870 -0.024 0.000 1.325 57 L CA -0.328 54.489 54.840 -0.038 0.000 1.170 57 L CB -0.611 41.426 42.059 -0.036 0.000 1.538 57 L HN 0.186 nan 8.230 nan 0.000 0.452 58 S N -0.508 115.182 115.700 -0.016 0.000 2.576 58 S HA 0.183 4.653 4.470 0.000 0.000 0.272 58 S C 1.597 176.184 174.600 -0.022 0.000 1.352 58 S CA -0.011 58.181 58.200 -0.013 0.000 1.021 58 S CB 1.603 64.797 63.200 -0.009 0.000 0.887 58 S HN 0.345 nan 8.310 nan 0.000 0.542 59 A N 2.116 124.926 122.820 -0.017 0.000 1.948 59 A HA -0.114 4.206 4.320 0.000 0.000 0.220 59 A C 2.412 179.982 177.584 -0.023 0.000 1.177 59 A CA 2.370 54.395 52.037 -0.020 0.000 0.636 59 A CB -1.897 17.094 19.000 -0.014 0.000 0.815 59 A HN 1.244 nan 8.150 nan 0.000 0.449 60 T N -3.444 111.098 114.554 -0.019 0.000 3.035 60 T HA 0.115 4.465 4.350 0.000 0.000 0.259 60 T C 1.711 176.396 174.700 -0.025 0.000 1.078 60 T CA 1.158 63.246 62.100 -0.019 0.000 1.132 60 T CB -0.030 68.831 68.868 -0.013 0.000 0.900 60 T HN 0.492 nan 8.240 nan 0.000 0.480 61 K N 1.407 121.790 120.400 -0.029 0.000 2.262 61 K HA 0.134 4.454 4.320 0.000 0.000 0.200 61 K C 0.787 177.346 176.600 -0.069 0.000 1.049 61 K CA 0.128 56.391 56.287 -0.040 0.000 0.979 61 K CB 0.131 32.612 32.500 -0.031 0.000 0.773 61 K HN 0.571 nan 8.250 nan 0.000 0.474 62 K N 1.607 121.964 120.400 -0.072 0.000 2.380 62 K HA 0.016 4.336 4.320 0.000 0.000 0.267 62 K C -0.142 176.396 176.600 -0.103 0.000 0.990 62 K CA -0.065 56.161 56.287 -0.102 0.000 0.946 62 K CB 0.187 32.635 32.500 -0.086 0.000 0.937 62 K HN -0.015 nan 8.250 nan 0.000 0.491 63 N N -0.163 118.456 118.700 -0.135 0.000 2.708 63 N HA -0.189 4.551 4.740 0.000 0.000 0.249 63 N C -0.804 174.661 175.510 -0.075 0.000 1.097 63 N CA 1.762 54.747 53.050 -0.109 0.000 0.710 63 N CB -1.578 36.858 38.487 -0.084 0.000 1.032 63 N HN 0.991 nan 8.380 nan 0.000 0.551 64 T N -4.902 109.600 114.554 -0.086 0.000 2.865 64 T HA 0.513 4.863 4.350 0.000 0.000 0.294 64 T C 1.399 176.080 174.700 -0.033 0.000 1.119 64 T CA -0.901 61.174 62.100 -0.041 0.000 1.007 64 T CB 1.496 70.347 68.868 -0.028 0.000 1.225 64 T HN -0.171 nan 8.240 nan 0.000 0.515 65 M N 0.588 120.210 119.600 0.036 0.000 2.260 65 M HA -0.087 4.393 4.480 0.000 0.000 0.261 65 M C 1.917 178.278 176.300 0.101 0.000 1.066 65 M CA 1.531 56.903 55.300 0.119 0.000 1.082 65 M CB -0.982 31.679 32.600 0.102 0.000 1.388 65 M HN 0.744 nan 8.290 nan 0.000 0.419 66 E N 0.420 120.637 120.200 0.029 0.000 2.204 66 E HA -0.187 4.163 4.350 0.000 0.000 0.195 66 E C 1.895 178.488 176.600 -0.011 0.000 0.990 66 E CA 1.295 57.707 56.400 0.020 0.000 0.821 66 E CB -0.402 29.300 29.700 0.003 0.000 0.750 66 E HN 0.707 nan 8.360 nan 0.000 0.477 67 M N -1.403 118.126 119.600 -0.118 0.000 2.358 67 M HA -0.141 4.339 4.480 0.000 0.000 0.264 67 M C 1.228 177.415 176.300 -0.187 0.000 1.064 67 M CA 1.518 56.697 55.300 -0.203 0.000 1.093 67 M CB -0.538 31.838 32.600 -0.372 0.000 1.401 67 M HN -0.062 nan 8.290 nan 0.000 0.440 68 Y N 1.284 121.599 120.300 0.025 0.000 2.546 68 Y HA 0.260 4.810 4.550 0.000 0.000 0.287 68 Y C 0.463 176.411 175.900 0.081 0.000 1.158 68 Y CA 0.127 58.244 58.100 0.029 0.000 1.307 68 Y CB -0.046 38.397 38.460 -0.029 0.000 1.036 68 Y HN 0.230 nan 8.280 nan 0.000 0.532 69 R N 0.525 121.139 120.500 0.190 0.000 2.207 69 R HA 0.425 4.765 4.340 0.000 0.000 0.334 69 R C -1.058 175.308 176.300 0.110 0.000 1.013 69 R CA -0.485 55.699 56.100 0.141 0.000 0.858 69 R CB 1.338 31.694 30.300 0.093 0.000 1.094 69 R HN -0.165 nan 8.270 nan 0.000 0.457 70 V N 4.435 124.411 119.914 0.102 0.000 2.368 70 V HA 0.207 4.327 4.120 0.000 0.000 0.266 70 V C 0.532 176.632 176.094 0.010 0.000 1.045 70 V CA -0.547 61.766 62.300 0.022 0.000 0.899 70 V CB 0.914 32.692 31.823 -0.075 0.000 1.006 70 V HN 0.593 nan 8.190 nan 0.000 0.470 71 R N 4.908 125.413 120.500 0.007 0.000 2.267 71 R HA 0.518 4.858 4.340 0.000 0.000 0.319 71 R C -0.692 175.628 176.300 0.032 0.000 1.067 71 R CA -0.041 56.069 56.100 0.017 0.000 0.936 71 R CB 0.353 30.664 30.300 0.018 0.000 1.006 71 R HN 0.676 nan 8.270 nan 0.000 0.452 72 L N 2.389 123.649 121.223 0.061 0.000 2.332 72 L HA 0.624 4.964 4.340 0.000 0.000 0.269 72 L C -0.019 176.940 176.870 0.148 0.000 1.016 72 L CA -0.835 54.096 54.840 0.151 0.000 0.809 72 L CB 1.941 44.107 42.059 0.179 0.000 1.280 72 L HN 0.796 nan 8.230 nan 0.000 0.447 73 S N -1.946 113.865 115.700 0.185 0.000 2.638 73 S HA 0.235 4.705 4.470 0.000 0.000 0.274 73 S C -0.389 174.231 174.600 0.033 0.000 1.157 73 S CA -0.698 57.550 58.200 0.080 0.000 0.826 73 S CB 1.730 64.945 63.200 0.025 0.000 1.139 73 S HN 0.725 nan 8.310 nan 0.000 0.474 74 D N 0.627 121.030 120.400 0.006 0.000 2.332 74 D HA 0.005 4.645 4.640 0.000 0.000 0.244 74 D C 0.494 176.738 176.300 -0.093 0.000 1.136 74 D CA -0.263 53.720 54.000 -0.029 0.000 0.884 74 D CB -0.595 40.204 40.800 -0.001 0.000 0.906 74 D HN 0.743 nan 8.370 nan 0.000 0.520 75 K N 0.383 120.699 120.400 -0.139 0.000 2.494 75 K HA 0.127 4.447 4.320 0.000 0.000 0.273 75 K C -2.210 174.274 176.600 -0.193 0.000 0.970 75 K CA -1.156 55.036 56.287 -0.157 0.000 0.963 75 K CB -0.557 31.840 32.500 -0.173 0.000 0.913 75 K HN -0.121 nan 8.250 nan 0.000 0.502 76 P HA -0.116 nan 4.420 nan 0.000 0.266 76 P C -0.654 176.564 177.300 -0.138 0.000 1.193 76 P CA 0.256 63.297 63.100 -0.098 0.000 0.770 76 P CB 0.185 31.850 31.700 -0.058 0.000 0.836 77 H N 0.949 119.934 119.070 -0.142 0.000 3.140 77 H HA 0.128 4.684 4.556 0.000 0.000 0.316 77 H C 0.032 175.312 175.328 -0.080 0.000 0.986 77 H CA 1.191 57.166 56.048 -0.121 0.000 1.397 77 H CB 0.063 29.794 29.762 -0.052 0.000 1.377 77 H HN 0.298 nan 8.280 nan 0.000 0.585 78 T N 2.864 116.934 114.554 -0.807 0.000 2.916 78 T HA 0.195 4.545 4.350 0.000 0.000 0.292 78 T C 0.078 174.435 174.700 -0.572 0.000 1.055 78 T CA -0.888 60.889 62.100 -0.537 0.000 1.009 78 T CB 1.116 69.847 68.868 -0.228 0.000 1.118 78 T HN 0.677 nan 8.240 nan 0.000 0.497 79 D N 1.750 122.040 120.400 -0.182 0.000 2.358 79 D HA 0.238 4.878 4.640 0.000 0.000 0.224 79 D C -0.417 176.021 176.300 0.230 0.000 1.123 79 D CA -0.013 54.012 54.000 0.042 0.000 0.833 79 D CB 0.262 41.083 40.800 0.035 0.000 0.946 79 D HN 0.464 nan 8.370 nan 0.000 0.505 80 D N 1.406 121.905 120.400 0.166 0.000 2.210 80 D HA 0.194 4.834 4.640 0.000 0.000 0.249 80 D C -2.208 174.121 176.300 0.049 0.000 1.062 80 D CA -1.564 52.532 54.000 0.161 0.000 0.891 80 D CB 1.454 42.283 40.800 0.047 0.000 1.186 80 D HN -0.041 nan 8.370 nan 0.000 0.432 81 P HA 0.105 nan 4.420 nan 0.000 0.268 81 P C 0.929 177.976 177.300 -0.423 0.000 1.204 81 P CA -0.021 62.645 63.100 -0.723 0.000 0.768 81 P CB 0.924 32.275 31.700 -0.583 0.000 0.842 82 I N 2.038 122.300 120.570 -0.512 0.000 2.286 82 I HA -0.117 4.053 4.170 0.000 0.000 0.245 82 I C 0.955 176.882 176.117 -0.317 0.000 1.104 82 I CA 1.400 62.484 61.300 -0.361 0.000 1.397 82 I CB -0.220 37.489 38.000 -0.485 0.000 1.072 82 I HN 0.330 nan 8.210 nan 0.000 0.417 83 L N -2.886 118.109 121.223 -0.381 0.000 2.540 83 L HA 0.641 4.981 4.340 0.000 0.000 0.256 83 L C -1.383 175.362 176.870 -0.208 0.000 1.001 83 L CA -0.840 53.844 54.840 -0.260 0.000 0.843 83 L CB 1.762 43.628 42.059 -0.321 0.000 1.436 83 L HN -0.286 nan 8.230 nan 0.000 0.410 84 C N 1.994 121.252 119.300 -0.069 0.000 2.609 84 C HA 0.868 5.328 4.460 0.000 0.000 0.313 84 C C -0.637 174.414 174.990 0.101 0.000 1.175 84 C CA -0.602 58.420 59.018 0.005 0.000 1.434 84 C CB 1.392 29.135 27.740 0.005 0.000 2.005 84 C HN 0.920 nan 8.230 nan 0.000 0.471 85 L N 2.004 123.317 121.223 0.151 0.000 2.482 85 L HA 0.489 4.829 4.340 0.000 0.000 0.263 85 L C -0.538 176.456 176.870 0.206 0.000 0.957 85 L CA 0.197 55.145 54.840 0.180 0.000 0.836 85 L CB 2.273 44.447 42.059 0.192 0.000 1.324 85 L HN 0.750 nan 8.230 nan 0.000 0.406 86 S N 3.520 119.337 115.700 0.196 0.000 2.537 86 S HA 0.313 4.783 4.470 0.000 0.000 0.275 86 S C -0.097 174.587 174.600 0.141 0.000 1.272 86 S CA -0.425 57.884 58.200 0.182 0.000 1.050 86 S CB 1.241 64.545 63.200 0.173 0.000 0.961 86 S HN 0.452 nan 8.310 nan 0.000 0.496 87 L N 4.574 125.870 121.223 0.123 0.000 2.382 87 L HA 0.230 4.570 4.340 0.000 0.000 0.259 87 L C -0.289 176.694 176.870 0.188 0.000 1.291 87 L CA 0.589 55.530 54.840 0.169 0.000 1.176 87 L CB -0.864 41.325 42.059 0.215 0.000 1.373 87 L HN 0.508 nan 8.230 nan 0.000 0.426 88 S N 4.388 120.170 115.700 0.136 0.000 2.112 88 S HA 0.325 4.795 4.470 0.000 0.000 0.151 88 S C -1.865 172.746 174.600 0.020 0.000 1.723 88 S CA -0.602 57.681 58.200 0.138 0.000 1.263 88 S CB 0.770 64.052 63.200 0.138 0.000 1.194 88 S HN 0.367 nan 8.310 nan 0.000 0.419 89 P HA -0.012 nan 4.420 nan 0.000 0.222 89 P C 1.071 178.258 177.300 -0.188 0.000 1.147 89 P CA 0.731 63.681 63.100 -0.251 0.000 0.790 89 P CB 0.177 31.546 31.700 -0.551 0.000 0.780 90 A N -0.617 122.120 122.820 -0.139 0.000 2.169 90 A HA 0.104 4.424 4.320 0.000 0.000 0.210 90 A C 2.010 179.584 177.584 -0.016 0.000 1.168 90 A CA 1.208 53.199 52.037 -0.077 0.000 0.813 90 A CB -0.480 18.509 19.000 -0.019 0.000 0.861 90 A HN 0.319 nan 8.150 nan 0.000 0.481 91 S N -1.435 114.281 115.700 0.025 0.000 2.670 91 S HA 0.084 4.554 4.470 0.000 0.000 0.241 91 S C 0.443 175.077 174.600 0.057 0.000 1.077 91 S CA 0.089 58.322 58.200 0.054 0.000 0.899 91 S CB -0.435 62.816 63.200 0.086 0.000 0.835 91 S HN 0.422 nan 8.310 nan 0.000 0.481 92 D N 4.230 124.667 120.400 0.061 0.000 2.487 92 D HA 0.081 4.721 4.640 0.000 0.000 0.243 92 D C -1.593 174.744 176.300 0.060 0.000 1.154 92 D CA -1.012 53.030 54.000 0.070 0.000 0.876 92 D CB 1.400 42.249 40.800 0.082 0.000 1.161 92 D HN 0.068 nan 8.370 nan 0.000 0.478 93 P HA -0.077 nan 4.420 nan 0.000 0.222 93 P C 1.041 178.400 177.300 0.098 0.000 1.147 93 P CA 0.923 64.080 63.100 0.096 0.000 0.790 93 P CB 0.236 31.979 31.700 0.071 0.000 0.780 94 R N -0.944 119.584 120.500 0.047 0.000 2.153 94 R HA 0.115 4.455 4.340 0.000 0.000 0.218 94 R C 2.167 178.440 176.300 -0.045 0.000 1.072 94 R CA 0.807 56.898 56.100 -0.016 0.000 0.990 94 R CB -0.442 29.842 30.300 -0.026 0.000 0.889 94 R HN 0.249 nan 8.270 nan 0.000 0.452 95 L N -0.568 120.649 121.223 -0.009 0.000 2.425 95 L HA 0.067 4.407 4.340 0.000 0.000 0.215 95 L C 2.180 179.020 176.870 -0.051 0.000 1.065 95 L CA 0.384 55.200 54.840 -0.041 0.000 0.842 95 L CB -0.139 41.904 42.059 -0.027 0.000 1.033 95 L HN 0.170 nan 8.230 nan 0.000 0.474 96 S N -1.041 114.634 115.700 -0.041 0.000 2.440 96 S HA -0.204 4.266 4.470 0.000 0.000 0.238 96 S C 1.512 175.969 174.600 -0.238 0.000 1.010 96 S CA 1.048 59.171 58.200 -0.129 0.000 0.972 96 S CB -0.533 62.591 63.200 -0.127 0.000 0.774 96 S HN 0.487 nan 8.310 nan 0.000 0.501 97 H N 1.561 120.680 119.070 0.082 0.000 2.652 97 H HA 0.229 4.785 4.556 0.000 0.000 0.274 97 H C 0.821 176.171 175.328 0.037 0.000 1.021 97 H CA 0.646 56.750 56.048 0.092 0.000 1.187 97 H CB 0.041 29.846 29.762 0.073 0.000 1.505 97 H HN 0.633 nan 8.280 nan 0.000 0.530 98 T N -1.710 112.880 114.554 0.059 0.000 2.813 98 T HA 0.002 4.352 4.350 0.000 0.000 0.297 98 T C 1.630 176.316 174.700 -0.023 0.000 1.036 98 T CA -0.473 61.625 62.100 -0.002 0.000 1.044 98 T CB 1.373 70.191 68.868 -0.082 0.000 0.993 98 T HN -0.024 nan 8.240 nan 0.000 0.535 99 M N 1.146 120.726 119.600 -0.034 0.000 2.149 99 M HA -0.006 4.474 4.480 0.000 0.000 0.261 99 M C 1.772 178.030 176.300 -0.069 0.000 1.064 99 M CA 1.401 56.680 55.300 -0.035 0.000 1.102 99 M CB -1.415 31.161 32.600 -0.040 0.000 1.369 99 M HN 0.753 nan 8.290 nan 0.000 0.408 100 L N -0.113 121.031 121.223 -0.132 0.000 2.012 100 L HA 0.001 4.341 4.340 0.000 0.000 0.210 100 L C 2.213 178.994 176.870 -0.149 0.000 1.073 100 L CA 2.429 57.155 54.840 -0.190 0.000 0.748 100 L CB -1.519 40.351 42.059 -0.315 0.000 0.891 100 L HN 0.387 nan 8.230 nan 0.000 0.431 101 G N -1.234 107.477 108.800 -0.148 0.000 2.418 101 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 101 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 101 G C 1.425 176.228 174.900 -0.163 0.000 1.158 101 G CA 0.676 45.685 45.100 -0.151 0.000 0.771 101 G HN 0.432 nan 8.290 nan 0.000 0.545 102 E N 0.548 120.675 120.200 -0.123 0.000 2.058 102 E HA -0.099 4.251 4.350 0.000 0.000 0.194 102 E C 2.598 179.206 176.600 0.014 0.000 0.997 102 E CA 0.686 57.015 56.400 -0.118 0.000 0.801 102 E CB -0.293 29.410 29.700 0.006 0.000 0.746 102 E HN 0.541 nan 8.360 nan 0.000 0.450 103 I N 0.406 121.025 120.570 0.082 0.000 2.252 103 I HA -0.247 3.923 4.170 0.000 0.000 0.245 103 I C 2.201 178.489 176.117 0.284 0.000 1.102 103 I CA 0.441 61.872 61.300 0.218 0.000 1.385 103 I CB -0.162 37.917 38.000 0.132 0.000 1.064 103 I HN 0.048 nan 8.210 nan 0.000 0.414 104 L N 0.663 121.973 121.223 0.145 0.000 2.187 104 L HA -0.206 4.134 4.340 0.000 0.000 0.213 104 L C 1.951 178.888 176.870 0.110 0.000 1.100 104 L CA 1.653 56.596 54.840 0.171 0.000 0.765 104 L CB -0.924 41.164 42.059 0.048 0.000 0.904 104 L HN 0.290 nan 8.230 nan 0.000 0.437 105 N N -1.643 117.009 118.700 -0.080 0.000 2.521 105 N HA -0.107 4.633 4.740 0.000 0.000 0.188 105 N C 0.681 175.978 175.510 -0.356 0.000 1.146 105 N CA 0.541 53.435 53.050 -0.259 0.000 0.893 105 N CB 0.121 38.254 38.487 -0.590 0.000 0.975 105 N HN 0.412 nan 8.380 nan 0.000 0.451 106 Y N -0.947 119.301 120.300 -0.087 0.000 2.468 106 Y HA 0.195 4.745 4.550 0.000 0.000 0.268 106 Y C -0.324 175.269 175.900 -0.513 0.000 1.177 106 Y CA -0.059 57.887 58.100 -0.256 0.000 1.265 106 Y CB 0.177 38.464 38.460 -0.288 0.000 1.103 106 Y HN -0.074 nan 8.280 nan 0.000 0.522 107 Y N -1.910 118.440 120.300 0.082 0.000 2.553 107 Y HA 0.251 4.801 4.550 0.000 0.000 0.347 107 Y C 1.227 177.133 175.900 0.010 0.000 1.019 107 Y CA -1.117 57.010 58.100 0.044 0.000 1.032 107 Y CB 1.674 40.185 38.460 0.085 0.000 1.284 107 Y HN -0.230 nan 8.280 nan 0.000 0.466 108 T N -1.068 113.523 114.554 0.061 0.000 2.978 108 T HA 0.033 4.384 4.350 0.000 0.000 0.262 108 T C -0.139 174.617 174.700 0.093 0.000 1.063 108 T CA 0.946 63.012 62.100 -0.057 0.000 1.140 108 T CB -0.235 68.418 68.868 -0.358 0.000 0.886 108 T HN 0.519 nan 8.240 nan 0.000 0.470 109 H N 0.099 119.278 119.070 0.182 0.000 2.600 109 H HA 0.473 5.029 4.556 0.000 0.000 0.357 109 H C -0.888 174.657 175.328 0.361 0.000 1.106 109 H CA -1.452 54.705 56.048 0.182 0.000 1.193 109 H CB 1.596 31.299 29.762 -0.097 0.000 1.594 109 H HN 0.337 nan 8.280 nan 0.000 0.526 110 W N 1.724 123.237 121.300 0.356 0.000 2.864 110 W HA 0.845 5.505 4.660 0.000 0.000 0.343 110 W C -1.820 174.541 176.519 -0.263 0.000 1.109 110 W CA -1.279 56.109 57.345 0.072 0.000 1.192 110 W CB 1.244 30.726 29.460 0.036 0.000 1.426 110 W HN 0.702 nan 8.180 nan 0.000 0.529 111 A N 1.519 123.827 122.820 -0.853 0.000 2.606 111 A HA 0.911 5.231 4.320 0.000 0.000 0.293 111 A C -0.199 176.458 177.584 -1.544 0.000 1.082 111 A CA -0.099 50.910 52.037 -1.713 0.000 0.685 111 A CB 0.996 18.686 19.000 -2.185 0.000 1.284 111 A HN 2.305 nan 8.150 nan 0.000 0.408 112 G N -0.428 107.445 108.800 -1.545 0.000 2.423 112 G HA2 0.447 4.407 3.960 0.000 0.000 0.684 112 G HA3 0.447 4.407 3.960 0.000 0.000 0.684 112 G C -0.353 174.717 174.900 0.282 0.000 1.309 112 G CA -0.258 44.513 45.100 -0.549 0.000 0.950 112 G HN 1.552 nan 8.290 nan 0.000 0.587 113 S N -0.578 115.313 115.700 0.319 0.000 2.610 113 S HA 0.775 5.245 4.470 0.000 0.000 0.273 113 S C 0.471 175.250 174.600 0.299 0.000 1.274 113 S CA -0.332 58.072 58.200 0.340 0.000 1.023 113 S CB 1.057 64.380 63.200 0.204 0.000 0.962 113 S HN 0.652 nan 8.310 nan 0.000 0.523 114 L N 1.678 122.994 121.223 0.154 0.000 2.283 114 L HA 0.688 5.028 4.340 0.000 0.000 0.259 114 L C -0.524 176.281 176.870 -0.109 0.000 1.027 114 L CA -0.998 53.799 54.840 -0.072 0.000 0.828 114 L CB 1.680 43.639 42.059 -0.167 0.000 1.380 114 L HN 0.613 nan 8.230 nan 0.000 0.425 115 K N 0.333 120.575 120.400 -0.265 0.000 2.501 115 K HA 0.573 4.893 4.320 0.000 0.000 0.252 115 K C -1.818 174.560 176.600 -0.370 0.000 0.934 115 K CA -0.601 55.577 56.287 -0.182 0.000 0.797 115 K CB 2.055 34.495 32.500 -0.100 0.000 1.270 115 K HN 0.172 nan 8.250 nan 0.000 0.431 116 F N 1.236 121.155 119.950 -0.051 0.000 2.411 116 F HA 0.320 4.847 4.527 0.000 0.000 0.352 116 F C -0.046 175.660 175.800 -0.158 0.000 1.123 116 F CA -0.358 57.575 58.000 -0.111 0.000 1.044 116 F CB 2.334 41.328 39.000 -0.009 0.000 1.135 116 F HN 0.425 nan 8.300 nan 0.000 0.461 117 T N 4.579 119.069 114.554 -0.107 0.000 2.792 117 T HA 0.504 4.854 4.350 0.000 0.000 0.280 117 T C -0.795 173.788 174.700 -0.196 0.000 0.990 117 T CA -0.456 61.580 62.100 -0.107 0.000 0.960 117 T CB 0.444 69.262 68.868 -0.083 0.000 0.939 117 T HN 0.128 nan 8.240 nan 0.000 0.439 118 F N 2.538 122.474 119.950 -0.023 0.000 2.421 118 F HA 0.613 5.140 4.527 0.000 0.000 0.337 118 F C -0.058 175.779 175.800 0.061 0.000 1.105 118 F CA -1.196 56.836 58.000 0.053 0.000 1.049 118 F CB 1.270 40.260 39.000 -0.017 0.000 1.139 118 F HN 0.282 nan 8.300 nan 0.000 0.479 119 L N 4.781 126.310 121.223 0.511 0.000 2.305 119 L HA 0.477 4.817 4.340 0.000 0.000 0.284 119 L C -1.225 176.014 176.870 0.616 0.000 1.013 119 L CA -0.541 54.596 54.840 0.496 0.000 0.819 119 L CB 0.543 42.849 42.059 0.412 0.000 1.227 119 L HN 0.462 nan 8.230 nan 0.000 0.417 120 F N 5.560 125.833 119.950 0.537 0.000 2.444 120 F HA 0.266 4.793 4.527 0.000 0.000 0.360 120 F C 0.518 176.444 175.800 0.211 0.000 1.106 120 F CA -0.194 58.010 58.000 0.339 0.000 1.170 120 F CB 0.502 39.636 39.000 0.223 0.000 1.113 120 F HN 0.569 nan 8.300 nan 0.000 0.521 121 C N 5.815 124.889 119.300 -0.377 0.000 2.563 121 C HA 0.410 4.870 4.460 0.000 0.000 0.307 121 C C 1.389 176.086 174.990 -0.489 0.000 1.371 121 C CA -0.358 58.485 59.018 -0.291 0.000 1.772 121 C CB -1.598 26.083 27.740 -0.099 0.000 2.283 121 C HN 1.008 nan 8.230 nan 0.000 0.570 122 G N 1.227 109.364 108.800 -1.105 0.000 2.553 122 G HA2 0.431 4.391 3.960 0.000 0.000 0.278 122 G HA3 0.431 4.391 3.960 0.000 0.000 0.278 122 G C 0.273 175.095 174.900 -0.130 0.000 1.349 122 G CA 0.082 44.809 45.100 -0.622 0.000 1.037 122 G HN 0.546 nan 8.290 nan 0.000 0.508 123 S N -0.914 114.806 115.700 0.032 0.000 2.614 123 S HA 0.151 4.621 4.470 0.000 0.000 0.265 123 S C 1.606 176.300 174.600 0.155 0.000 1.303 123 S CA -0.231 58.017 58.200 0.080 0.000 1.000 123 S CB 1.168 64.404 63.200 0.062 0.000 0.935 123 S HN 0.585 nan 8.310 nan 0.000 0.551 124 M N 0.442 120.112 119.600 0.116 0.000 2.149 124 M HA -0.098 4.382 4.480 0.000 0.000 0.261 124 M C 1.377 177.736 176.300 0.098 0.000 1.064 124 M CA 1.669 57.037 55.300 0.115 0.000 1.102 124 M CB -0.478 32.168 32.600 0.078 0.000 1.369 124 M HN 0.680 nan 8.290 nan 0.000 0.408 125 M N 0.449 120.097 119.600 0.081 0.000 2.460 125 M HA 0.031 4.511 4.480 0.000 0.000 0.263 125 M C 0.911 177.251 176.300 0.068 0.000 1.071 125 M CA 0.544 55.880 55.300 0.061 0.000 1.096 125 M CB -1.529 31.100 32.600 0.048 0.000 1.408 125 M HN 0.248 nan 8.290 nan 0.000 0.463 126 A N 1.394 124.287 122.820 0.122 0.000 2.409 126 A HA 0.398 4.718 4.320 0.000 0.000 0.262 126 A C 0.689 178.279 177.584 0.010 0.000 1.113 126 A CA -0.193 51.923 52.037 0.133 0.000 0.790 126 A CB -0.015 19.182 19.000 0.329 0.000 1.046 126 A HN 0.470 nan 8.150 nan 0.000 0.496 127 T N -0.344 114.169 114.554 -0.069 0.000 2.926 127 T HA 0.893 5.243 4.350 0.000 0.000 0.289 127 T C -0.078 174.475 174.700 -0.245 0.000 1.054 127 T CA -0.218 61.775 62.100 -0.179 0.000 1.015 127 T CB 1.973 70.778 68.868 -0.105 0.000 1.167 127 T HN 2.125 nan 8.240 nan 0.000 0.526 128 G N 0.536 109.149 108.800 -0.311 0.000 2.404 128 G HA2 0.483 4.443 3.960 0.000 0.000 0.298 128 G HA3 0.483 4.443 3.960 0.000 0.000 0.298 128 G C -2.069 172.644 174.900 -0.312 0.000 1.577 128 G CA -1.071 43.863 45.100 -0.277 0.000 0.847 128 G HN 0.772 nan 8.290 nan 0.000 0.598 129 K N 0.791 121.086 120.400 -0.176 0.000 2.323 129 K HA 0.680 5.000 4.320 0.000 0.000 0.259 129 K C -0.456 176.087 176.600 -0.095 0.000 0.947 129 K CA -0.606 55.591 56.287 -0.150 0.000 0.819 129 K CB 2.289 34.758 32.500 -0.052 0.000 1.109 129 K HN 0.350 nan 8.250 nan 0.000 0.429 130 L N 3.092 124.243 121.223 -0.120 0.000 2.319 130 L HA 0.596 4.936 4.340 0.000 0.000 0.267 130 L C -0.776 176.162 176.870 0.113 0.000 1.011 130 L CA -1.275 53.543 54.840 -0.037 0.000 0.818 130 L CB 1.526 43.502 42.059 -0.139 0.000 1.316 130 L HN 0.452 nan 8.230 nan 0.000 0.432 131 L N 1.872 123.172 121.223 0.128 0.000 2.319 131 L HA 0.551 4.891 4.340 0.000 0.000 0.281 131 L C -1.038 175.943 176.870 0.184 0.000 1.005 131 L CA -0.533 54.415 54.840 0.180 0.000 0.828 131 L CB 1.662 43.804 42.059 0.139 0.000 1.227 131 L HN 0.268 nan 8.230 nan 0.000 0.415 132 V N 3.937 123.967 119.914 0.194 0.000 2.394 132 V HA 0.493 4.613 4.120 0.000 0.000 0.282 132 V C 0.095 176.331 176.094 0.236 0.000 1.031 132 V CA -0.268 62.125 62.300 0.155 0.000 0.881 132 V CB 1.401 33.316 31.823 0.154 0.000 0.982 132 V HN 0.793 nan 8.190 nan 0.000 0.451 133 S N 3.918 119.758 115.700 0.234 0.000 2.513 133 S HA 0.711 5.181 4.470 0.000 0.000 0.299 133 S C -1.602 173.183 174.600 0.307 0.000 1.087 133 S CA -0.487 57.874 58.200 0.269 0.000 1.012 133 S CB 1.330 64.668 63.200 0.230 0.000 1.044 133 S HN 0.649 nan 8.310 nan 0.000 0.485 134 Y N 3.212 123.612 120.300 0.168 0.000 2.332 134 Y HA 0.670 5.220 4.550 0.000 0.000 0.326 134 Y C -0.616 175.371 175.900 0.145 0.000 0.978 134 Y CA -1.194 56.996 58.100 0.150 0.000 1.205 134 Y CB 1.110 39.662 38.460 0.154 0.000 1.131 134 Y HN 0.762 nan 8.280 nan 0.000 0.462 135 A N 9.242 131.947 122.820 -0.190 0.000 2.280 135 A HA 0.638 4.958 4.320 0.000 0.000 0.320 135 A C -2.729 174.515 177.584 -0.567 0.000 1.366 135 A CA -1.861 50.010 52.037 -0.278 0.000 0.938 135 A CB -0.154 18.891 19.000 0.075 0.000 1.157 135 A HN 0.558 nan 8.150 nan 0.000 0.536 136 P HA 0.153 nan 4.420 nan 0.000 0.267 136 P C -2.418 174.761 177.300 -0.202 0.000 1.201 136 P CA -0.613 62.204 63.100 -0.471 0.000 0.775 136 P CB -0.262 31.238 31.700 -0.333 0.000 0.854 137 P HA 0.181 nan 4.420 nan 0.000 0.274 137 P C 0.861 178.168 177.300 0.012 0.000 1.260 137 P CA 0.376 63.426 63.100 -0.084 0.000 0.793 137 P CB 0.162 31.790 31.700 -0.120 0.000 1.048 138 G N -2.105 106.749 108.800 0.090 0.000 2.231 138 G HA2 0.058 4.018 3.960 0.000 0.000 0.206 138 G HA3 0.058 4.018 3.960 0.000 0.000 0.206 138 G C 0.149 175.088 174.900 0.065 0.000 0.996 138 G CA 0.193 45.328 45.100 0.057 0.000 0.645 138 G HN 0.871 nan 8.290 nan 0.000 0.498 139 A N -0.242 122.634 122.820 0.093 0.000 2.389 139 A HA 0.709 5.030 4.320 0.000 0.000 0.293 139 A C -0.562 177.040 177.584 0.030 0.000 1.186 139 A CA -0.254 51.812 52.037 0.048 0.000 0.828 139 A CB 0.751 19.766 19.000 0.024 0.000 1.369 139 A HN 0.127 nan 8.150 nan 0.000 0.446 140 D N 2.098 122.483 120.400 -0.024 0.000 2.434 140 D HA 0.245 4.885 4.640 0.000 0.000 0.252 140 D C -2.143 174.042 176.300 -0.192 0.000 1.185 140 D CA -0.018 53.930 54.000 -0.087 0.000 0.886 140 D CB 0.258 41.018 40.800 -0.066 0.000 1.148 140 D HN 0.136 nan 8.370 nan 0.000 0.483 141 P HA 0.072 nan 4.420 nan 0.000 0.262 141 P C -2.453 174.665 177.300 -0.304 0.000 1.182 141 P CA -0.921 61.719 63.100 -0.767 0.000 0.761 141 P CB -0.418 30.575 31.700 -1.178 0.000 0.795 142 P HA 0.095 nan 4.420 nan 0.000 0.266 142 P C 0.396 177.756 177.300 0.100 0.000 1.215 142 P CA 0.226 63.328 63.100 0.003 0.000 0.763 142 P CB 0.479 32.222 31.700 0.072 0.000 0.806 143 K N 1.620 122.073 120.400 0.088 0.000 2.402 143 K HA 0.194 4.514 4.320 0.000 0.000 0.204 143 K C 0.281 177.018 176.600 0.229 0.000 1.056 143 K CA 0.289 56.659 56.287 0.139 0.000 1.069 143 K CB 0.810 33.335 32.500 0.042 0.000 0.888 143 K HN 0.367 nan 8.250 nan 0.000 0.546 144 K N 0.603 121.086 120.400 0.139 0.000 2.464 144 K HA 0.287 4.607 4.320 0.000 0.000 0.253 144 K C 0.606 176.940 176.600 -0.444 0.000 0.933 144 K CA -0.466 55.828 56.287 0.012 0.000 0.801 144 K CB 2.537 35.017 32.500 -0.033 0.000 1.271 144 K HN -0.193 nan 8.250 nan 0.000 0.430 145 R N 1.791 121.822 120.500 -0.783 0.000 2.119 145 R HA -0.237 4.103 4.340 0.000 0.000 0.246 145 R C 1.644 177.620 176.300 -0.541 0.000 1.146 145 R CA 2.177 57.648 56.100 -1.048 0.000 0.962 145 R CB 0.067 30.059 30.300 -0.514 0.000 0.863 145 R HN 0.543 nan 8.270 nan 0.000 0.442 146 K N -0.050 120.169 120.400 -0.302 0.000 2.127 146 K HA -0.224 4.096 4.320 0.000 0.000 0.208 146 K C 1.701 178.189 176.600 -0.187 0.000 1.047 146 K CA 2.206 58.377 56.287 -0.192 0.000 0.927 146 K CB 0.066 32.495 32.500 -0.119 0.000 0.716 146 K HN 0.171 nan 8.250 nan 0.000 0.450 147 E N -0.429 119.653 120.200 -0.196 0.000 2.060 147 E HA 0.019 4.369 4.350 0.000 0.000 0.189 147 E C 1.762 178.263 176.600 -0.165 0.000 0.974 147 E CA 1.079 57.393 56.400 -0.143 0.000 0.808 147 E CB -0.224 29.417 29.700 -0.098 0.000 0.768 147 E HN 0.376 nan 8.360 nan 0.000 0.453 148 A N 1.477 124.143 122.820 -0.257 0.000 1.940 148 A HA -0.244 4.076 4.320 0.000 0.000 0.219 148 A C 2.210 179.638 177.584 -0.260 0.000 1.176 148 A CA 1.934 53.843 52.037 -0.213 0.000 0.631 148 A CB -0.735 18.064 19.000 -0.334 0.000 0.814 148 A HN 0.395 nan 8.150 nan 0.000 0.446 149 M N -0.449 118.918 119.600 -0.388 0.000 2.144 149 M HA -0.165 4.315 4.480 0.000 0.000 0.260 149 M C 1.528 177.671 176.300 -0.262 0.000 1.067 149 M CA 1.915 56.905 55.300 -0.517 0.000 1.095 149 M CB -0.373 32.022 32.600 -0.341 0.000 1.365 149 M HN 0.378 nan 8.290 nan 0.000 0.406 150 L N 0.256 121.406 121.223 -0.122 0.000 2.465 150 L HA 0.092 4.432 4.340 0.000 0.000 0.224 150 L C 1.567 178.451 176.870 0.024 0.000 1.145 150 L CA 0.182 55.006 54.840 -0.027 0.000 0.834 150 L CB -0.835 41.199 42.059 -0.042 0.000 0.944 150 L HN 0.433 nan 8.230 nan 0.000 0.451 151 G N -1.056 107.763 108.800 0.032 0.000 2.583 151 G HA2 0.271 4.231 3.960 0.000 0.000 0.280 151 G HA3 0.271 4.231 3.960 0.000 0.000 0.280 151 G C -0.503 174.506 174.900 0.181 0.000 1.376 151 G CA -0.349 44.781 45.100 0.050 0.000 1.043 151 G HN -0.110 nan 8.290 nan 0.000 0.538 152 T N 1.359 115.995 114.554 0.136 0.000 2.853 152 T HA 0.400 4.750 4.350 0.000 0.000 0.298 152 T C -0.133 174.752 174.700 0.309 0.000 0.978 152 T CA 0.464 62.687 62.100 0.205 0.000 1.152 152 T CB -0.185 68.848 68.868 0.274 0.000 0.914 152 T HN 0.696 nan 8.240 nan 0.000 0.539 153 H N -0.251 118.893 119.070 0.122 0.000 3.042 153 H HA 0.603 5.159 4.556 0.000 0.000 0.346 153 H C -1.973 173.426 175.328 0.118 0.000 1.294 153 H CA -1.045 55.080 56.048 0.128 0.000 1.141 153 H CB 0.664 30.485 29.762 0.098 0.000 1.872 153 H HN 0.318 nan 8.280 nan 0.000 0.541 154 V N 2.663 122.709 119.914 0.218 0.000 2.487 154 V HA 0.294 4.414 4.120 0.000 0.000 0.298 154 V C 0.344 176.580 176.094 0.238 0.000 1.028 154 V CA -0.657 61.735 62.300 0.152 0.000 0.860 154 V CB 1.569 33.471 31.823 0.133 0.000 0.991 154 V HN 0.592 nan 8.190 nan 0.000 0.427 155 I N 4.670 125.371 120.570 0.219 0.000 2.301 155 I HA 0.205 4.375 4.170 0.000 0.000 0.292 155 I C -0.588 175.682 176.117 0.255 0.000 1.046 155 I CA -0.067 61.370 61.300 0.229 0.000 1.282 155 I CB 0.601 38.709 38.000 0.180 0.000 1.409 155 I HN 0.686 nan 8.210 nan 0.000 0.484 156 W N 8.410 129.739 121.300 0.048 0.000 2.358 156 W HA 0.248 4.908 4.660 0.000 0.000 0.307 156 W C -0.360 176.157 176.519 -0.003 0.000 1.203 156 W CA -1.063 56.300 57.345 0.029 0.000 1.279 156 W CB 0.489 29.967 29.460 0.029 0.000 1.264 156 W HN 0.384 nan 8.180 nan 0.000 0.474 157 D N 6.008 126.577 120.400 0.281 0.000 2.313 157 D HA 0.225 4.865 4.640 0.000 0.000 0.239 157 D C 0.058 176.308 176.300 -0.083 0.000 1.142 157 D CA -0.197 53.810 54.000 0.012 0.000 0.847 157 D CB 0.490 41.322 40.800 0.053 0.000 1.082 157 D HN 0.313 nan 8.370 nan 0.000 0.480 158 I N 3.471 123.778 120.570 -0.438 0.000 2.618 158 I HA 0.421 4.591 4.170 0.000 0.000 0.284 158 I C 1.379 177.393 176.117 -0.171 0.000 1.146 158 I CA 0.475 61.508 61.300 -0.444 0.000 1.425 158 I CB 0.806 38.251 38.000 -0.926 0.000 1.383 158 I HN 0.538 nan 8.210 nan 0.000 0.562 159 G N 4.416 113.206 108.800 -0.016 0.000 2.474 159 G HA2 0.208 4.168 3.960 0.000 0.000 0.234 159 G HA3 0.208 4.168 3.960 0.000 0.000 0.234 159 G C 0.253 175.207 174.900 0.091 0.000 1.204 159 G CA -0.720 44.398 45.100 0.029 0.000 0.939 159 G HN 0.411 nan 8.290 nan 0.000 0.491 160 L N 0.400 121.671 121.223 0.081 0.000 2.046 160 L HA 0.008 4.348 4.340 0.000 0.000 0.208 160 L C 0.938 177.871 176.870 0.105 0.000 1.077 160 L CA 0.909 55.801 54.840 0.087 0.000 0.747 160 L CB -0.426 41.671 42.059 0.063 0.000 0.896 160 L HN 0.291 nan 8.230 nan 0.000 0.432 161 Q N 0.917 120.783 119.800 0.111 0.000 2.348 161 Q HA 0.024 4.364 4.340 0.000 0.000 0.251 161 Q C 1.423 177.538 176.000 0.193 0.000 1.113 161 Q CA 0.364 56.238 55.803 0.119 0.000 0.902 161 Q CB 0.968 29.765 28.738 0.098 0.000 1.333 161 Q HN 0.334 nan 8.270 nan 0.000 0.457 162 S N 0.992 116.808 115.700 0.193 0.000 2.400 162 S HA -0.075 4.395 4.470 0.000 0.000 0.232 162 S C 0.742 175.584 174.600 0.403 0.000 1.025 162 S CA 0.641 59.016 58.200 0.291 0.000 0.993 162 S CB 0.267 63.606 63.200 0.232 0.000 0.808 162 S HN 0.361 nan 8.310 nan 0.000 0.478 163 S N -0.487 115.343 115.700 0.218 0.000 2.648 163 S HA 0.717 5.187 4.470 0.000 0.000 0.305 163 S C -0.736 173.738 174.600 -0.210 0.000 1.094 163 S CA -0.735 57.498 58.200 0.055 0.000 0.983 163 S CB 1.685 64.884 63.200 -0.002 0.000 1.101 163 S HN 0.561 nan 8.310 nan 0.000 0.514 164 C N 1.642 120.585 119.300 -0.595 0.000 2.783 164 C HA 0.773 5.233 4.460 0.000 0.000 0.312 164 C C -0.653 174.145 174.990 -0.321 0.000 1.182 164 C CA -0.170 58.480 59.018 -0.614 0.000 1.432 164 C CB 0.982 27.929 27.740 -1.321 0.000 1.933 164 C HN 0.894 nan 8.230 nan 0.000 0.473 165 T N 5.793 120.259 114.554 -0.146 0.000 2.807 165 T HA 0.469 4.819 4.350 0.000 0.000 0.279 165 T C -0.519 174.210 174.700 0.049 0.000 0.993 165 T CA -0.208 61.874 62.100 -0.029 0.000 0.970 165 T CB 1.302 70.150 68.868 -0.035 0.000 0.950 165 T HN 0.786 nan 8.240 nan 0.000 0.441 166 M N 4.237 123.927 119.600 0.150 0.000 2.205 166 M HA 0.521 5.001 4.480 0.000 0.000 0.344 166 M C -1.311 175.099 176.300 0.182 0.000 1.085 166 M CA -0.753 54.657 55.300 0.184 0.000 1.001 166 M CB 0.827 33.586 32.600 0.265 0.000 1.626 166 M HN 0.303 nan 8.290 nan 0.000 0.442 167 V N 5.784 125.777 119.914 0.132 0.000 2.461 167 V HA 0.216 4.336 4.120 0.000 0.000 0.275 167 V C -0.127 176.046 176.094 0.132 0.000 1.047 167 V CA -0.649 61.716 62.300 0.109 0.000 0.955 167 V CB 1.229 33.099 31.823 0.078 0.000 0.988 167 V HN 0.652 nan 8.190 nan 0.000 0.471 168 V N 8.779 128.748 119.914 0.091 0.000 2.339 168 V HA 0.236 4.356 4.120 0.000 0.000 0.261 168 V C -2.006 174.113 176.094 0.041 0.000 1.058 168 V CA -1.537 60.722 62.300 -0.068 0.000 0.897 168 V CB 0.851 32.545 31.823 -0.214 0.000 1.052 168 V HN 0.758 nan 8.190 nan 0.000 0.480 169 P HA -0.017 nan 4.420 nan 0.000 0.275 169 P C 0.013 177.467 177.300 0.256 0.000 1.228 169 P CA -0.552 62.665 63.100 0.194 0.000 0.786 169 P CB 0.617 32.425 31.700 0.181 0.000 0.927 170 W N 5.686 127.030 121.300 0.073 0.000 2.804 170 W HA 0.134 4.794 4.660 0.000 0.000 0.360 170 W C -1.389 175.149 176.519 0.033 0.000 1.386 170 W CA 0.153 57.520 57.345 0.037 0.000 1.407 170 W CB -0.282 29.157 29.460 -0.034 0.000 1.534 170 W HN 0.249 nan 8.180 nan 0.000 0.552 171 I N 6.567 126.940 120.570 -0.329 0.000 2.466 171 I HA 0.143 4.313 4.170 0.000 0.000 0.279 171 I C -0.096 175.628 176.117 -0.655 0.000 1.033 171 I CA -0.220 60.842 61.300 -0.397 0.000 1.123 171 I CB 1.435 39.391 38.000 -0.073 0.000 1.237 171 I HN 0.155 nan 8.210 nan 0.000 0.460 172 S N 3.817 118.958 115.700 -0.932 0.000 2.556 172 S HA 0.342 4.812 4.470 0.000 0.000 0.271 172 S C 0.540 174.819 174.600 -0.535 0.000 1.135 172 S CA -0.757 56.918 58.200 -0.875 0.000 0.858 172 S CB 1.407 63.687 63.200 -1.534 0.000 1.114 172 S HN 0.679 nan 8.310 nan 0.000 0.468 173 N N 1.817 120.271 118.700 -0.410 0.000 2.173 173 N HA -0.029 4.711 4.740 0.000 0.000 0.184 173 N C 0.839 176.213 175.510 -0.228 0.000 1.025 173 N CA 1.532 54.405 53.050 -0.294 0.000 0.852 173 N CB -1.549 36.743 38.487 -0.324 0.000 0.998 173 N HN 0.722 nan 8.380 nan 0.000 0.427 174 T N -2.082 112.315 114.554 -0.262 0.000 2.882 174 T HA 0.249 4.599 4.350 0.000 0.000 0.287 174 T C 1.414 176.126 174.700 0.021 0.000 1.014 174 T CA 0.098 62.133 62.100 -0.109 0.000 1.049 174 T CB 1.248 70.053 68.868 -0.106 0.000 1.001 174 T HN 0.387 nan 8.240 nan 0.000 0.525 175 T N -1.817 112.788 114.554 0.085 0.000 2.995 175 T HA 0.085 4.435 4.350 0.000 0.000 0.269 175 T C -0.055 174.672 174.700 0.044 0.000 1.091 175 T CA 0.448 62.629 62.100 0.135 0.000 1.128 175 T CB -0.574 68.357 68.868 0.105 0.000 0.891 175 T HN 0.672 nan 8.240 nan 0.000 0.492 176 Y N 0.350 120.611 120.300 -0.065 0.000 2.492 176 Y HA 0.606 5.156 4.550 0.000 0.000 0.346 176 Y C 0.242 176.004 175.900 -0.229 0.000 0.997 176 Y CA -1.446 56.529 58.100 -0.210 0.000 1.025 176 Y CB 1.822 40.105 38.460 -0.295 0.000 1.263 176 Y HN -0.118 nan 8.280 nan 0.000 0.454 177 R N 1.603 121.957 120.500 -0.243 0.000 2.573 177 R HA 0.413 4.753 4.340 0.000 0.000 0.272 177 R C -0.692 175.608 176.300 -0.001 0.000 1.009 177 R CA -1.036 54.908 56.100 -0.261 0.000 1.059 177 R CB 1.034 30.997 30.300 -0.562 0.000 1.112 177 R HN 0.615 nan 8.270 nan 0.000 0.517 178 Q N 0.489 120.397 119.800 0.181 0.000 2.306 178 Q HA 0.083 4.423 4.340 0.000 0.000 0.241 178 Q C 0.484 176.747 176.000 0.438 0.000 0.948 178 Q CA 0.095 56.096 55.803 0.330 0.000 0.886 178 Q CB 1.213 30.109 28.738 0.264 0.000 1.227 178 Q HN 0.681 nan 8.270 nan 0.000 0.457 179 T N -1.535 113.261 114.554 0.403 0.000 3.366 179 T HA 0.340 4.690 4.350 0.000 0.000 0.249 179 T C 0.689 175.513 174.700 0.207 0.000 1.028 179 T CA -0.180 62.126 62.100 0.343 0.000 0.938 179 T CB -0.959 68.067 68.868 0.263 0.000 1.046 179 T HN 0.509 nan 8.240 nan 0.000 0.587 180 I N -3.851 116.844 120.570 0.208 0.000 3.145 180 I HA 0.632 4.802 4.170 0.000 0.000 0.313 180 I C -1.428 174.784 176.117 0.159 0.000 1.122 180 I CA -1.483 59.906 61.300 0.149 0.000 0.987 180 I CB 1.632 39.704 38.000 0.119 0.000 1.236 180 I HN -0.302 nan 8.210 nan 0.000 0.453 181 D N 2.731 123.207 120.400 0.127 0.000 2.363 181 D HA 0.243 4.884 4.640 0.000 0.000 0.263 181 D C -1.000 175.377 176.300 0.128 0.000 1.258 181 D CA 1.089 55.165 54.000 0.127 0.000 0.907 181 D CB 0.496 41.359 40.800 0.105 0.000 1.107 181 D HN 0.575 nan 8.370 nan 0.000 0.495 182 D N 0.479 120.965 120.400 0.143 0.000 2.736 182 D HA 0.152 4.792 4.640 0.000 0.000 0.243 182 D C 0.638 177.025 176.300 0.145 0.000 1.304 182 D CA -0.531 53.556 54.000 0.146 0.000 0.934 182 D CB 1.297 42.199 40.800 0.169 0.000 1.382 182 D HN -0.048 nan 8.370 nan 0.000 0.571 183 S N 2.392 118.176 115.700 0.140 0.000 2.374 183 S HA -0.170 4.300 4.470 0.000 0.000 0.227 183 S C 1.552 176.245 174.600 0.155 0.000 1.037 183 S CA 0.827 59.108 58.200 0.134 0.000 1.024 183 S CB -0.362 62.916 63.200 0.130 0.000 0.861 183 S HN 0.640 nan 8.310 nan 0.000 0.456 184 F N 2.548 122.516 119.950 0.030 0.000 2.216 184 F HA -0.098 4.429 4.527 0.000 0.000 0.300 184 F C 2.039 177.840 175.800 0.001 0.000 1.085 184 F CA 1.603 59.611 58.000 0.013 0.000 1.326 184 F CB -0.355 38.652 39.000 0.013 0.000 1.027 184 F HN 0.241 nan 8.300 nan 0.000 0.497 185 T N -1.342 113.222 114.554 0.017 0.000 3.269 185 T HA 0.179 4.529 4.350 0.000 0.000 0.269 185 T C 0.103 174.790 174.700 -0.021 0.000 0.993 185 T CA -0.625 61.420 62.100 -0.092 0.000 0.909 185 T CB -0.946 67.930 68.868 0.013 0.000 1.115 185 T HN 0.460 nan 8.240 nan 0.000 0.543 186 E N 0.261 120.450 120.200 -0.017 0.000 2.398 186 E HA 0.388 4.738 4.350 0.000 0.000 0.263 186 E C 0.968 177.558 176.600 -0.016 0.000 1.046 186 E CA -0.431 55.978 56.400 0.016 0.000 0.908 186 E CB 0.669 30.371 29.700 0.004 0.000 0.963 186 E HN 0.236 nan 8.360 nan 0.000 0.431 187 G N 1.868 110.700 108.800 0.053 0.000 2.796 187 G HA2 0.432 4.392 3.960 0.000 0.000 0.210 187 G HA3 0.432 4.392 3.960 0.000 0.000 0.210 187 G C 0.738 175.679 174.900 0.068 0.000 1.146 187 G CA 0.278 45.448 45.100 0.117 0.000 0.779 187 G HN 1.035 nan 8.290 nan 0.000 0.535 188 G N -0.817 107.843 108.800 -0.233 0.000 2.428 188 G HA2 -0.021 3.939 3.960 0.000 0.000 0.202 188 G HA3 -0.021 3.939 3.960 0.000 0.000 0.202 188 G C -1.140 173.326 174.900 -0.722 0.000 1.247 188 G CA -0.676 44.064 45.100 -0.599 0.000 1.020 188 G HN 0.402 nan 8.290 nan 0.000 0.529 189 Y N -0.725 119.707 120.300 0.219 0.000 2.331 189 Y HA 0.727 5.277 4.550 0.000 0.000 0.334 189 Y C 0.363 176.414 175.900 0.252 0.000 0.960 189 Y CA -0.917 57.299 58.100 0.193 0.000 1.130 189 Y CB 1.695 40.219 38.460 0.106 0.000 1.164 189 Y HN 0.550 nan 8.280 nan 0.000 0.458 190 I N 3.450 124.196 120.570 0.294 0.000 2.359 190 I HA 0.583 4.753 4.170 0.000 0.000 0.294 190 I C -0.168 176.023 176.117 0.123 0.000 0.987 190 I CA 0.092 61.486 61.300 0.157 0.000 1.225 190 I CB 1.303 39.220 38.000 -0.139 0.000 1.366 190 I HN 0.685 nan 8.210 nan 0.000 0.466 191 S N 5.040 120.807 115.700 0.112 0.000 2.550 191 S HA 0.865 5.335 4.470 0.000 0.000 0.270 191 S C -1.227 173.339 174.600 -0.056 0.000 1.145 191 S CA -0.801 57.409 58.200 0.016 0.000 0.852 191 S CB 1.708 64.974 63.200 0.109 0.000 1.119 191 S HN 0.218 nan 8.310 nan 0.000 0.465 192 V N 2.071 121.783 119.914 -0.337 0.000 2.656 192 V HA 0.719 4.839 4.120 0.000 0.000 0.307 192 V C -1.384 174.340 176.094 -0.616 0.000 1.051 192 V CA -0.503 61.585 62.300 -0.353 0.000 0.893 192 V CB 1.268 32.781 31.823 -0.517 0.000 0.999 192 V HN 0.886 nan 8.190 nan 0.000 0.426 193 F N 1.640 121.481 119.950 -0.182 0.000 2.593 193 F HA 0.609 5.136 4.527 0.000 0.000 0.320 193 F C -0.472 175.222 175.800 -0.176 0.000 1.060 193 F CA -1.007 56.908 58.000 -0.142 0.000 0.940 193 F CB 1.551 40.529 39.000 -0.037 0.000 1.268 193 F HN 0.331 nan 8.300 nan 0.000 0.475 194 Y N 1.398 121.792 120.300 0.157 0.000 2.436 194 Y HA 0.146 4.696 4.550 0.000 0.000 0.336 194 Y C 1.246 177.285 175.900 0.231 0.000 1.049 194 Y CA 0.110 58.284 58.100 0.123 0.000 1.294 194 Y CB 0.928 39.434 38.460 0.076 0.000 1.179 194 Y HN 0.573 nan 8.280 nan 0.000 0.520 195 Q N 1.995 121.952 119.800 0.261 0.000 2.089 195 Q HA -0.048 4.292 4.340 0.000 0.000 0.195 195 Q C 1.333 177.374 176.000 0.068 0.000 0.963 195 Q CA 1.997 57.897 55.803 0.160 0.000 0.834 195 Q CB 0.135 28.922 28.738 0.083 0.000 0.906 195 Q HN 0.842 nan 8.270 nan 0.000 0.452 196 T N -1.867 112.735 114.554 0.081 0.000 2.818 196 T HA 0.442 4.792 4.350 0.000 0.000 0.177 196 T C 0.115 174.907 174.700 0.153 0.000 0.760 196 T CA -0.081 62.023 62.100 0.006 0.000 1.490 196 T CB 0.063 68.915 68.868 -0.027 0.000 2.555 196 T HN 0.399 nan 8.240 nan 0.000 0.410 197 R N -0.750 119.805 120.500 0.092 0.000 2.728 197 R HA 0.567 4.907 4.340 0.000 0.000 0.274 197 R C -1.545 174.783 176.300 0.045 0.000 1.030 197 R CA -1.049 55.087 56.100 0.061 0.000 0.876 197 R CB 0.632 30.904 30.300 -0.046 0.000 1.259 197 R HN 0.291 nan 8.270 nan 0.000 0.468 198 I N 2.300 122.905 120.570 0.057 0.000 2.496 198 I HA 0.204 4.374 4.170 0.000 0.000 0.285 198 I C -0.068 176.053 176.117 0.008 0.000 1.080 198 I CA -0.380 60.948 61.300 0.047 0.000 1.404 198 I CB 1.154 39.238 38.000 0.140 0.000 1.403 198 I HN 0.374 nan 8.210 nan 0.000 0.539 199 V N 7.247 127.157 119.914 -0.006 0.000 2.540 199 V HA 0.567 4.687 4.120 0.000 0.000 0.302 199 V C -0.002 176.099 176.094 0.012 0.000 1.035 199 V CA -0.735 61.562 62.300 -0.005 0.000 0.873 199 V CB 2.200 34.012 31.823 -0.018 0.000 0.992 199 V HN 0.567 nan 8.190 nan 0.000 0.428 200 V N 2.719 122.644 119.914 0.019 0.000 2.914 200 V HA 0.820 4.940 4.120 0.000 0.000 0.314 200 V C -2.408 173.696 176.094 0.017 0.000 1.084 200 V CA -1.837 60.480 62.300 0.028 0.000 0.963 200 V CB 1.573 33.420 31.823 0.041 0.000 1.025 200 V HN 0.711 nan 8.190 nan 0.000 0.432 201 P HA 0.470 nan 4.420 nan 0.000 0.297 201 P C -0.128 177.179 177.300 0.012 0.000 1.303 201 P CA -0.724 62.383 63.100 0.012 0.000 0.753 201 P CB 0.522 32.230 31.700 0.014 0.000 1.281 202 L N -1.233 119.995 121.223 0.009 0.000 2.470 202 L HA 0.076 4.416 4.340 0.000 0.000 0.243 202 L C 1.003 177.880 176.870 0.011 0.000 1.227 202 L CA -0.177 54.668 54.840 0.008 0.000 0.824 202 L CB -0.477 41.585 42.059 0.006 0.000 1.175 202 L HN 0.457 nan 8.230 nan 0.000 0.503 203 S N -1.195 114.511 115.700 0.010 0.000 3.402 203 S HA -0.169 4.301 4.470 0.000 0.000 0.329 203 S C 0.007 174.615 174.600 0.014 0.000 1.194 203 S CA 1.081 59.287 58.200 0.011 0.000 0.951 203 S CB -1.457 61.749 63.200 0.010 0.000 0.975 203 S HN 0.815 nan 8.310 nan 0.000 0.574 204 T N 2.343 116.907 114.554 0.016 0.000 2.876 204 T HA 0.544 4.894 4.350 0.000 0.000 0.289 204 T C -2.738 171.974 174.700 0.021 0.000 1.014 204 T CA -1.382 60.731 62.100 0.022 0.000 0.986 204 T CB 1.797 70.683 68.868 0.030 0.000 1.021 204 T HN -0.139 nan 8.240 nan 0.000 0.458 205 P HA 0.211 nan 4.420 nan 0.000 0.264 205 P C 0.285 177.600 177.300 0.025 0.000 1.193 205 P CA -0.117 62.992 63.100 0.016 0.000 0.763 205 P CB 0.727 32.432 31.700 0.008 0.000 0.810 206 R N 1.157 121.669 120.500 0.020 0.000 2.297 206 R HA 0.099 4.439 4.340 0.000 0.000 0.197 206 R C 0.382 176.701 176.300 0.030 0.000 0.943 206 R CA 0.427 56.541 56.100 0.024 0.000 1.038 206 R CB 0.323 30.630 30.300 0.012 0.000 0.957 206 R HN 0.621 nan 8.270 nan 0.000 0.484 207 E N 1.265 121.479 120.200 0.024 0.000 2.317 207 E HA 0.417 4.767 4.350 0.000 0.000 0.270 207 E C -0.359 176.244 176.600 0.004 0.000 0.885 207 E CA -0.692 55.723 56.400 0.025 0.000 0.760 207 E CB 2.288 31.998 29.700 0.017 0.000 1.227 207 E HN -0.105 nan 8.360 nan 0.000 0.434 208 M N -0.257 119.339 119.600 -0.006 0.000 2.773 208 M HA 0.517 4.997 4.480 0.000 0.000 0.270 208 M C -1.935 174.318 176.300 -0.078 0.000 1.238 208 M CA -0.878 54.373 55.300 -0.082 0.000 0.832 208 M CB 1.795 34.271 32.600 -0.206 0.000 1.672 208 M HN 0.220 nan 8.290 nan 0.000 0.480 209 D N 2.327 122.659 120.400 -0.113 0.000 2.181 209 D HA 0.764 5.404 4.640 0.000 0.000 0.248 209 D C -0.382 175.884 176.300 -0.057 0.000 1.020 209 D CA -0.195 53.774 54.000 -0.051 0.000 0.891 209 D CB 2.409 43.207 40.800 -0.005 0.000 1.187 209 D HN 0.718 nan 8.370 nan 0.000 0.443 210 I N -1.628 118.981 120.570 0.065 0.000 2.562 210 I HA 0.532 4.702 4.170 0.000 0.000 0.301 210 I C -0.806 175.458 176.117 0.245 0.000 1.003 210 I CA -0.940 60.485 61.300 0.209 0.000 1.127 210 I CB 1.524 39.732 38.000 0.347 0.000 1.304 210 I HN 0.021 nan 8.210 nan 0.000 0.446 211 L N 4.105 125.514 121.223 0.309 0.000 2.330 211 L HA 0.852 5.192 4.340 0.000 0.000 0.271 211 L C 0.289 177.329 176.870 0.282 0.000 1.013 211 L CA -0.707 54.275 54.840 0.237 0.000 0.816 211 L CB 1.836 43.977 42.059 0.138 0.000 1.287 211 L HN 0.882 nan 8.230 nan 0.000 0.435 212 G N 0.891 109.760 108.800 0.115 0.000 2.542 212 G HA2 0.741 4.701 3.960 0.000 0.000 0.311 212 G HA3 0.741 4.701 3.960 0.000 0.000 0.311 212 G C -1.620 173.006 174.900 -0.455 0.000 1.298 212 G CA -0.260 44.809 45.100 -0.052 0.000 0.973 212 G HN 0.249 nan 8.290 nan 0.000 0.487 213 F N 0.385 120.207 119.950 -0.214 0.000 2.551 213 F HA 0.666 5.193 4.527 0.000 0.000 0.316 213 F C 0.003 175.621 175.800 -0.302 0.000 1.089 213 F CA -1.006 56.870 58.000 -0.207 0.000 0.915 213 F CB 2.684 41.575 39.000 -0.182 0.000 1.186 213 F HN 0.397 nan 8.300 nan 0.000 0.456 214 V N 2.418 122.214 119.914 -0.197 0.000 2.680 214 V HA 0.890 5.010 4.120 0.000 0.000 0.309 214 V C -1.049 174.830 176.094 -0.359 0.000 1.052 214 V CA -0.244 61.763 62.300 -0.489 0.000 0.908 214 V CB 1.992 33.406 31.823 -0.681 0.000 1.001 214 V HN 0.899 nan 8.190 nan 0.000 0.431 215 S N 4.600 120.048 115.700 -0.420 0.000 2.570 215 S HA 0.893 5.363 4.470 0.000 0.000 0.270 215 S C -0.480 173.864 174.600 -0.426 0.000 1.149 215 S CA -0.287 57.698 58.200 -0.358 0.000 0.837 215 S CB 1.506 64.557 63.200 -0.247 0.000 1.124 215 S HN 1.692 nan 8.310 nan 0.000 0.465 216 A N 0.451 122.985 122.820 -0.477 0.000 2.340 216 A HA 0.632 4.952 4.320 0.000 0.000 0.268 216 A C 0.393 177.829 177.584 -0.247 0.000 1.100 216 A CA -0.550 51.150 52.037 -0.562 0.000 0.803 216 A CB -0.391 18.084 19.000 -0.876 0.000 1.043 216 A HN 1.008 nan 8.150 nan 0.000 0.488 217 C N 0.468 119.710 119.300 -0.096 0.000 2.470 217 C HA 0.195 4.655 4.460 0.000 0.000 0.350 217 C C 2.224 177.227 174.990 0.022 0.000 1.341 217 C CA 0.085 59.092 59.018 -0.017 0.000 2.440 217 C CB 0.243 28.003 27.740 0.034 0.000 2.295 217 C HN 1.060 nan 8.230 nan 0.000 0.645 218 N N 0.725 119.429 118.700 0.007 0.000 2.585 218 N HA -0.161 4.579 4.740 0.000 0.000 0.188 218 N C 0.410 175.929 175.510 0.014 0.000 1.102 218 N CA 1.155 54.209 53.050 0.007 0.000 0.920 218 N CB -0.282 38.200 38.487 -0.008 0.000 0.963 218 N HN 0.827 nan 8.380 nan 0.000 0.447 219 D N -0.570 119.845 120.400 0.025 0.000 2.342 219 D HA -0.029 4.611 4.640 0.000 0.000 0.221 219 D C -0.443 175.816 176.300 -0.068 0.000 1.101 219 D CA -0.578 53.404 54.000 -0.031 0.000 0.837 219 D CB -0.575 40.199 40.800 -0.044 0.000 0.938 219 D HN 0.228 nan 8.370 nan 0.000 0.508 220 F N 2.241 122.112 119.950 -0.131 0.000 2.404 220 F HA 0.439 4.966 4.527 0.000 0.000 0.345 220 F C 0.165 175.888 175.800 -0.129 0.000 1.110 220 F CA -0.426 57.493 58.000 -0.136 0.000 1.130 220 F CB 1.219 40.173 39.000 -0.077 0.000 1.129 220 F HN -0.022 nan 8.300 nan 0.000 0.500 221 S N 4.976 120.409 115.700 -0.444 0.000 2.618 221 S HA 0.865 5.335 4.470 0.000 0.000 0.277 221 S C -1.087 173.415 174.600 -0.162 0.000 1.138 221 S CA -0.534 57.550 58.200 -0.193 0.000 0.844 221 S CB 1.429 64.547 63.200 -0.136 0.000 1.127 221 S HN 0.955 nan 8.310 nan 0.000 0.474 222 V N -1.021 118.855 119.914 -0.062 0.000 3.001 222 V HA 0.999 5.119 4.120 0.000 0.000 0.314 222 V C -0.648 175.333 176.094 -0.187 0.000 1.099 222 V CA -1.133 61.127 62.300 -0.067 0.000 0.989 222 V CB 1.413 33.036 31.823 -0.333 0.000 1.040 222 V HN 1.452 nan 8.190 nan 0.000 0.434 223 R N 2.064 122.508 120.500 -0.094 0.000 2.762 223 R HA 0.744 5.084 4.340 0.000 0.000 0.271 223 R C -0.828 175.548 176.300 0.126 0.000 1.038 223 R CA -1.024 55.053 56.100 -0.039 0.000 0.906 223 R CB 1.316 31.472 30.300 -0.240 0.000 1.259 223 R HN 1.099 nan 8.270 nan 0.000 0.457 224 L N 1.411 122.674 121.223 0.067 0.000 3.291 224 L HA -0.171 4.169 4.340 0.000 0.000 0.659 224 L C -0.807 176.071 176.870 0.014 0.000 1.042 224 L CA -0.178 54.646 54.840 -0.027 0.000 1.256 224 L CB -0.281 41.620 42.059 -0.263 0.000 1.596 224 L HN 0.661 nan 8.230 nan 0.000 0.819 225 L N 5.570 126.774 121.223 -0.031 0.000 2.514 225 L HA 0.300 4.640 4.340 0.000 0.000 0.280 225 L C 0.684 177.418 176.870 -0.227 0.000 1.223 225 L CA 1.085 55.724 54.840 -0.336 0.000 0.864 225 L CB 0.508 42.417 42.059 -0.249 0.000 1.118 225 L HN 0.618 nan 8.230 nan 0.000 0.494 226 R N 2.039 122.395 120.500 -0.239 0.000 2.734 226 R HA 0.502 4.842 4.340 0.000 0.000 0.271 226 R C -1.403 174.845 176.300 -0.088 0.000 1.021 226 R CA -1.014 55.007 56.100 -0.132 0.000 0.893 226 R CB 0.741 30.972 30.300 -0.115 0.000 1.244 226 R HN 0.452 nan 8.270 nan 0.000 0.464 227 D N 0.995 121.351 120.400 -0.072 0.000 2.341 227 D HA 0.100 4.740 4.640 0.000 0.000 0.245 227 D C -0.426 175.752 176.300 -0.203 0.000 1.106 227 D CA 0.330 54.285 54.000 -0.075 0.000 0.905 227 D CB 1.895 42.672 40.800 -0.039 0.000 1.202 227 D HN 0.404 nan 8.370 nan 0.000 0.426 228 T N -0.772 113.558 114.554 -0.374 0.000 2.899 228 T HA 0.170 4.520 4.350 0.000 0.000 0.284 228 T C 1.393 175.998 174.700 -0.158 0.000 1.004 228 T CA -0.433 61.404 62.100 -0.438 0.000 1.043 228 T CB 0.751 69.104 68.868 -0.859 0.000 1.013 228 T HN 0.431 nan 8.240 nan 0.000 0.518 229 T N 0.052 114.584 114.554 -0.036 0.000 3.107 229 T HA 0.120 4.470 4.350 0.000 0.000 0.249 229 T C 1.238 176.005 174.700 0.111 0.000 1.096 229 T CA 0.404 62.533 62.100 0.048 0.000 1.012 229 T CB -0.399 68.504 68.868 0.058 0.000 0.977 229 T HN 0.799 nan 8.240 nan 0.000 0.527 230 H N -0.151 118.855 119.070 -0.106 0.000 2.556 230 H HA 0.440 4.996 4.556 0.000 0.000 0.268 230 H C -0.292 175.037 175.328 0.001 0.000 0.996 230 H CA -0.114 55.914 56.048 -0.033 0.000 1.157 230 H CB 0.254 29.985 29.762 -0.052 0.000 1.355 230 H HN 0.322 nan 8.280 nan 0.000 0.597 231 I N 1.112 121.734 120.570 0.086 0.000 2.841 231 I HA 0.137 4.307 4.170 0.000 0.000 0.298 231 I C -1.227 174.910 176.117 0.034 0.000 1.304 231 I CA -0.582 60.754 61.300 0.060 0.000 1.019 231 I CB 2.090 40.136 38.000 0.077 0.000 1.282 231 I HN 0.154 nan 8.210 nan 0.000 0.432 232 E N 4.819 125.035 120.200 0.026 0.000 2.458 232 E HA 0.429 4.780 4.350 0.000 0.000 0.278 232 E C -1.605 175.005 176.600 0.017 0.000 1.004 232 E CA -0.901 55.510 56.400 0.018 0.000 0.823 232 E CB 1.802 31.508 29.700 0.010 0.000 1.396 232 E HN 0.485 nan 8.360 nan 0.000 0.463 233 Q N 1.313 121.120 119.800 0.013 0.000 3.484 233 Q HA 0.185 4.525 4.340 0.000 0.000 0.255 233 Q C -1.194 174.811 176.000 0.008 0.000 0.909 233 Q CA -0.663 55.148 55.803 0.012 0.000 0.774 233 Q CB 0.699 29.446 28.738 0.014 0.000 1.431 233 Q HN 0.232 nan 8.270 nan 0.000 0.423 234 K N 1.705 122.109 120.400 0.006 0.000 2.416 234 K HA 0.421 4.741 4.320 0.000 0.000 0.283 234 K C 0.411 177.014 176.600 0.005 0.000 1.037 234 K CA 0.958 57.248 56.287 0.004 0.000 0.995 234 K CB 0.783 33.284 32.500 0.003 0.000 0.938 234 K HN 0.764 nan 8.250 nan 0.000 0.475 235 A N 0.000 122.823 122.820 0.005 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.040 52.037 0.005 0.000 0.836 235 A CB 0.000 19.002 19.000 0.004 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486