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 1qu9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKTIATENAP AAIGPYVQGV DLGNMIITSG QIPVNPKTGE VPADVAAQAR DATA SEQUENCE QSLDNVKAIV EAAGLKVGDI VKTTVFVKDL NDFATVNATY EAFFTEHNAT DATA SEQUENCE FPARSXVEVA RLPKDVKIEI EAIAVRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.209 63.200 0.016 0.000 0.593 3 K N 0.329 120.737 120.400 0.014 0.000 2.536 3 K HA 0.671 4.991 4.320 -0.000 0.000 0.269 3 K C -1.055 175.554 176.600 0.015 0.000 0.965 3 K CA -0.833 55.461 56.287 0.013 0.000 0.860 3 K CB 1.565 34.071 32.500 0.010 0.000 1.423 3 K HN 0.518 nan 8.250 nan 0.000 0.438 4 T N 2.071 116.632 114.554 0.012 0.000 2.919 4 T HA 0.255 4.605 4.350 -0.000 0.000 0.302 4 T C 0.208 174.917 174.700 0.014 0.000 1.031 4 T CA -0.174 61.934 62.100 0.014 0.000 1.127 4 T CB 0.055 68.926 68.868 0.004 0.000 0.952 4 T HN 0.351 nan 8.240 nan 0.000 0.540 5 I N 2.492 123.074 120.570 0.020 0.000 2.336 5 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 5 I C 0.160 176.287 176.117 0.017 0.000 0.991 5 I CA -0.633 60.679 61.300 0.020 0.000 1.227 5 I CB 1.206 39.222 38.000 0.028 0.000 1.366 5 I HN 0.615 nan 8.210 nan 0.000 0.466 6 A N 4.319 127.145 122.820 0.010 0.000 2.385 6 A HA 0.706 5.026 4.320 -0.000 0.000 0.290 6 A C -0.527 177.061 177.584 0.007 0.000 1.094 6 A CA -0.479 51.560 52.037 0.004 0.000 0.729 6 A CB 1.669 20.664 19.000 -0.007 0.000 1.194 6 A HN 0.584 nan 8.150 nan 0.000 0.442 7 T N 0.871 115.432 114.554 0.011 0.000 2.912 7 T HA 0.413 4.763 4.350 -0.000 0.000 0.299 7 T C 0.871 175.578 174.700 0.012 0.000 1.052 7 T CA -0.058 62.049 62.100 0.012 0.000 0.996 7 T CB 1.189 70.067 68.868 0.017 0.000 1.070 7 T HN 0.714 nan 8.240 nan 0.000 0.465 8 E N 3.408 123.613 120.200 0.010 0.000 2.338 8 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 8 E C 0.673 177.282 176.600 0.014 0.000 1.007 8 E CA 0.844 57.250 56.400 0.010 0.000 0.849 8 E CB -0.155 29.550 29.700 0.007 0.000 0.774 8 E HN 0.560 nan 8.360 nan 0.000 0.506 9 N N 1.165 119.875 118.700 0.017 0.000 2.515 9 N HA 0.081 4.821 4.740 -0.000 0.000 0.185 9 N C 0.207 175.731 175.510 0.025 0.000 1.109 9 N CA 0.816 53.878 53.050 0.021 0.000 0.903 9 N CB 0.464 38.964 38.487 0.021 0.000 0.969 9 N HN 0.296 nan 8.380 nan 0.000 0.450 10 A N 0.729 123.565 122.820 0.027 0.000 2.423 10 A HA 0.661 4.981 4.320 -0.000 0.000 0.304 10 A C -2.637 174.970 177.584 0.038 0.000 1.104 10 A CA -1.644 50.414 52.037 0.034 0.000 0.757 10 A CB 1.076 20.101 19.000 0.041 0.000 1.313 10 A HN -0.175 nan 8.150 nan 0.000 0.423 11 P HA 0.243 nan 4.420 nan 0.000 0.264 11 P C -0.040 177.295 177.300 0.058 0.000 1.183 11 P CA 0.436 63.567 63.100 0.051 0.000 0.763 11 P CB 0.430 32.168 31.700 0.063 0.000 0.807 12 A N 3.468 126.309 122.820 0.035 0.000 2.498 12 A HA 0.394 4.714 4.320 -0.000 0.000 0.239 12 A C 0.630 178.211 177.584 -0.006 0.000 1.068 12 A CA 0.110 52.150 52.037 0.005 0.000 0.766 12 A CB -0.301 18.692 19.000 -0.010 0.000 1.003 12 A HN 0.564 nan 8.150 nan 0.000 0.497 13 A N 2.823 125.576 122.820 -0.112 0.000 2.666 13 A HA 0.490 4.810 4.320 -0.000 0.000 0.312 13 A C 0.786 178.120 177.584 -0.417 0.000 1.471 13 A CA -0.389 51.388 52.037 -0.433 0.000 1.134 13 A CB -0.603 18.032 19.000 -0.607 0.000 1.129 13 A HN 0.746 nan 8.150 nan 0.000 0.539 14 I N 2.416 122.841 120.570 -0.241 0.000 2.296 14 I HA 0.031 4.201 4.170 -0.000 0.000 0.242 14 I C 2.063 178.101 176.117 -0.132 0.000 1.087 14 I CA 0.763 61.990 61.300 -0.122 0.000 1.393 14 I CB -0.514 37.481 38.000 -0.009 0.000 1.093 14 I HN 0.623 nan 8.210 nan 0.000 0.421 15 G N 1.941 110.733 108.800 -0.013 0.000 2.590 15 G HA2 0.062 4.022 3.960 -0.000 0.000 0.276 15 G HA3 0.062 4.022 3.960 -0.000 0.000 0.276 15 G C -2.047 172.831 174.900 -0.036 0.000 1.337 15 G CA -0.418 44.750 45.100 0.113 0.000 1.030 15 G HN 0.136 nan 8.290 nan 0.000 0.534 16 P HA 0.206 nan 4.420 nan 0.000 0.225 16 P C -1.459 175.947 177.300 0.177 0.000 1.813 16 P CA 0.197 63.343 63.100 0.078 0.000 1.013 16 P CB -0.758 30.987 31.700 0.076 0.000 1.961 17 Y N -0.685 119.617 120.300 0.003 0.000 2.689 17 Y HA 0.629 5.179 4.550 -0.000 0.000 0.333 17 Y C -1.017 174.887 175.900 0.007 0.000 1.208 17 Y CA -1.709 56.394 58.100 0.006 0.000 1.055 17 Y CB 0.683 39.147 38.460 0.006 0.000 1.304 17 Y HN -0.041 nan 8.280 nan 0.000 0.455 18 V N -0.658 119.310 119.914 0.089 0.000 2.994 18 V HA 0.473 4.593 4.120 -0.000 0.000 0.318 18 V C 0.590 176.791 176.094 0.178 0.000 1.085 18 V CA -0.826 61.486 62.300 0.019 0.000 0.998 18 V CB 1.786 33.621 31.823 0.020 0.000 1.063 18 V HN 1.045 nan 8.190 nan 0.000 0.447 19 Q N 1.678 121.546 119.800 0.113 0.000 2.124 19 Q HA 0.290 4.630 4.340 -0.000 0.000 0.202 19 Q C 0.941 177.011 176.000 0.117 0.000 0.977 19 Q CA 1.637 57.529 55.803 0.148 0.000 0.850 19 Q CB 0.037 28.828 28.738 0.088 0.000 0.901 19 Q HN 1.099 nan 8.270 nan 0.000 0.429 20 G N -0.828 108.023 108.800 0.084 0.000 2.506 20 G HA2 0.456 4.416 3.960 -0.000 0.000 0.292 20 G HA3 0.456 4.416 3.960 -0.000 0.000 0.292 20 G C -1.750 173.181 174.900 0.053 0.000 1.425 20 G CA -0.384 44.757 45.100 0.068 0.000 0.788 20 G HN 0.116 nan 8.290 nan 0.000 0.490 21 V N -1.890 118.052 119.914 0.047 0.000 2.735 21 V HA 0.801 4.921 4.120 -0.000 0.000 0.310 21 V C -1.434 174.679 176.094 0.032 0.000 1.061 21 V CA -1.018 61.304 62.300 0.037 0.000 0.913 21 V CB 2.087 33.933 31.823 0.038 0.000 1.005 21 V HN 0.714 nan 8.190 nan 0.000 0.428 22 D N 3.511 123.927 120.400 0.026 0.000 2.427 22 D HA 0.425 5.065 4.640 -0.000 0.000 0.226 22 D C 0.456 176.768 176.300 0.021 0.000 1.076 22 D CA -0.358 53.656 54.000 0.023 0.000 0.849 22 D CB 1.498 42.310 40.800 0.020 0.000 1.052 22 D HN 0.652 nan 8.370 nan 0.000 0.515 23 L N 3.004 124.240 121.223 0.022 0.000 2.628 23 L HA 0.371 4.711 4.340 -0.000 0.000 0.229 23 L C 1.603 178.483 176.870 0.017 0.000 1.137 23 L CA 0.099 54.951 54.840 0.019 0.000 0.909 23 L CB -0.290 41.782 42.059 0.021 0.000 1.137 23 L HN 0.697 nan 8.230 nan 0.000 0.470 24 G N 1.110 109.919 108.800 0.016 0.000 2.938 24 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.234 24 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.234 24 G C 0.599 175.508 174.900 0.015 0.000 1.707 24 G CA 0.316 45.424 45.100 0.014 0.000 1.299 24 G HN 0.251 nan 8.290 nan 0.000 0.515 25 N N 0.742 119.451 118.700 0.015 0.000 2.216 25 N HA 0.134 4.874 4.740 -0.000 0.000 0.183 25 N C 1.275 176.797 175.510 0.019 0.000 1.017 25 N CA 1.720 54.780 53.050 0.016 0.000 0.861 25 N CB -0.069 38.427 38.487 0.014 0.000 0.986 25 N HN 0.612 nan 8.380 nan 0.000 0.428 26 M N 0.531 120.143 119.600 0.021 0.000 2.300 26 M HA 0.355 4.835 4.480 -0.000 0.000 0.348 26 M C -1.453 174.863 176.300 0.027 0.000 1.151 26 M CA -0.772 54.542 55.300 0.025 0.000 1.046 26 M CB 1.006 33.620 32.600 0.024 0.000 1.647 26 M HN -0.119 nan 8.290 nan 0.000 0.451 27 I N 5.677 126.266 120.570 0.031 0.000 2.441 27 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 27 I C -0.712 175.429 176.117 0.041 0.000 0.994 27 I CA -0.326 60.994 61.300 0.034 0.000 1.144 27 I CB 1.849 39.870 38.000 0.035 0.000 1.314 27 I HN 0.595 nan 8.210 nan 0.000 0.445 28 I N 4.628 125.224 120.570 0.043 0.000 2.466 28 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 28 I C 0.095 176.245 176.117 0.055 0.000 1.026 28 I CA -0.670 60.660 61.300 0.049 0.000 1.078 28 I CB 2.124 40.153 38.000 0.047 0.000 1.249 28 I HN 0.584 nan 8.210 nan 0.000 0.429 29 T N 1.516 116.106 114.554 0.060 0.000 2.934 29 T HA 0.450 4.800 4.350 -0.000 0.000 0.283 29 T C 0.258 175.000 174.700 0.070 0.000 1.005 29 T CA -0.553 61.586 62.100 0.065 0.000 1.041 29 T CB 1.610 70.515 68.868 0.062 0.000 1.042 29 T HN 0.439 nan 8.240 nan 0.000 0.505 30 S N 0.288 116.033 115.700 0.076 0.000 2.600 30 S HA 0.504 4.974 4.470 -0.000 0.000 0.265 30 S C 0.988 175.617 174.600 0.047 0.000 1.325 30 S CA -0.310 57.924 58.200 0.056 0.000 1.002 30 S CB 0.189 63.429 63.200 0.066 0.000 0.921 30 S HN 1.077 nan 8.310 nan 0.000 0.554 31 G N 1.911 110.728 108.800 0.028 0.000 2.335 31 G HA2 0.212 4.172 3.960 -0.000 0.000 0.268 31 G HA3 0.212 4.172 3.960 -0.000 0.000 0.268 31 G C -0.379 174.535 174.900 0.022 0.000 1.228 31 G CA -0.348 44.791 45.100 0.066 0.000 0.968 31 G HN 0.451 nan 8.290 nan 0.000 0.459 32 Q N 1.212 121.038 119.800 0.045 0.000 2.256 32 Q HA 0.375 4.715 4.340 -0.000 0.000 0.254 32 Q C 0.660 176.675 176.000 0.025 0.000 0.916 32 Q CA -0.315 55.503 55.803 0.025 0.000 0.932 32 Q CB 2.024 30.774 28.738 0.020 0.000 1.207 32 Q HN 0.729 nan 8.270 nan 0.000 0.426 33 I N -0.444 120.132 120.570 0.010 0.000 2.822 33 I HA 0.532 4.702 4.170 -0.000 0.000 0.312 33 I C -1.971 174.151 176.117 0.008 0.000 1.011 33 I CA -2.777 58.529 61.300 0.010 0.000 1.105 33 I CB 1.918 39.916 38.000 -0.003 0.000 1.291 33 I HN 0.265 nan 8.210 nan 0.000 0.474 34 P HA 0.116 nan 4.420 nan 0.000 0.228 34 P C -0.338 176.966 177.300 0.007 0.000 1.748 34 P CA 0.065 63.166 63.100 0.002 0.000 0.909 34 P CB -0.144 31.558 31.700 0.003 0.000 1.882 35 V N 1.696 121.617 119.914 0.012 0.000 2.465 35 V HA 0.172 4.292 4.120 -0.000 0.000 0.279 35 V C 0.950 177.054 176.094 0.016 0.000 1.045 35 V CA -0.699 61.611 62.300 0.016 0.000 0.938 35 V CB 1.168 33.006 31.823 0.024 0.000 0.986 35 V HN 0.270 nan 8.190 nan 0.000 0.467 36 N N 7.479 126.188 118.700 0.015 0.000 2.470 36 N HA 0.165 4.905 4.740 -0.000 0.000 0.268 36 N C -1.434 174.087 175.510 0.018 0.000 1.136 36 N CA -1.600 51.459 53.050 0.015 0.000 0.961 36 N CB 1.930 40.426 38.487 0.014 0.000 1.067 36 N HN 0.330 nan 8.380 nan 0.000 0.468 37 P HA -0.083 nan 4.420 nan 0.000 0.223 37 P C 0.900 178.210 177.300 0.017 0.000 1.151 37 P CA 1.017 64.129 63.100 0.020 0.000 0.787 37 P CB 0.555 32.268 31.700 0.022 0.000 0.788 38 K N 0.415 120.824 120.400 0.015 0.000 2.098 38 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 38 K C 1.894 178.501 176.600 0.011 0.000 1.051 38 K CA 1.897 58.191 56.287 0.013 0.000 0.957 38 K CB -0.053 32.454 32.500 0.012 0.000 0.738 38 K HN 0.147 nan 8.250 nan 0.000 0.447 39 T N -4.569 109.992 114.554 0.012 0.000 2.971 39 T HA 0.247 4.597 4.350 -0.000 0.000 0.252 39 T C 1.278 175.985 174.700 0.012 0.000 1.022 39 T CA 0.537 62.643 62.100 0.011 0.000 0.980 39 T CB 0.801 69.675 68.868 0.010 0.000 1.044 39 T HN 0.346 nan 8.240 nan 0.000 0.501 40 G N 1.310 110.118 108.800 0.014 0.000 2.179 40 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 40 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 40 G C -0.167 174.741 174.900 0.015 0.000 0.977 40 G CA 0.220 45.330 45.100 0.016 0.000 0.641 40 G HN 0.672 nan 8.290 nan 0.000 0.533 41 E N -0.609 119.599 120.200 0.013 0.000 2.314 41 E HA 0.563 4.913 4.350 -0.000 0.000 0.262 41 E C -0.231 176.375 176.600 0.011 0.000 1.093 41 E CA -0.614 55.793 56.400 0.011 0.000 0.908 41 E CB 2.033 31.739 29.700 0.010 0.000 1.091 41 E HN 0.100 nan 8.360 nan 0.000 0.425 42 V N 3.422 123.342 119.914 0.010 0.000 2.448 42 V HA 0.278 4.398 4.120 -0.000 0.000 0.295 42 V C -1.990 174.109 176.094 0.008 0.000 1.025 42 V CA -1.649 60.656 62.300 0.009 0.000 0.859 42 V CB 1.316 33.144 31.823 0.009 0.000 0.988 42 V HN 0.650 nan 8.190 nan 0.000 0.431 43 P HA 0.263 nan 4.420 nan 0.000 0.271 43 P C 0.477 177.782 177.300 0.008 0.000 1.218 43 P CA -0.226 62.878 63.100 0.008 0.000 0.780 43 P CB 1.522 33.226 31.700 0.007 0.000 0.901 44 A N 2.350 125.175 122.820 0.008 0.000 1.873 44 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 44 A C 0.974 178.563 177.584 0.009 0.000 1.186 44 A CA 1.169 53.210 52.037 0.008 0.000 0.616 44 A CB -1.284 17.720 19.000 0.007 0.000 0.823 44 A HN 0.686 nan 8.150 nan 0.000 0.442 45 D N -0.839 119.565 120.400 0.008 0.000 2.487 45 D HA 0.152 4.792 4.640 -0.000 0.000 0.243 45 D C 1.006 177.310 176.300 0.006 0.000 1.154 45 D CA 0.537 54.541 54.000 0.007 0.000 0.876 45 D CB 0.933 41.736 40.800 0.006 0.000 1.161 45 D HN -0.021 nan 8.370 nan 0.000 0.478 46 V N 4.430 124.348 119.914 0.007 0.000 2.407 46 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 46 V C 1.944 178.035 176.094 -0.005 0.000 1.055 46 V CA 2.376 64.680 62.300 0.006 0.000 1.049 46 V CB -0.567 31.263 31.823 0.011 0.000 0.662 46 V HN 0.783 nan 8.190 nan 0.000 0.455 47 A N -0.125 122.691 122.820 -0.007 0.000 1.902 47 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 47 A C 2.430 180.011 177.584 -0.005 0.000 1.181 47 A CA 2.134 54.165 52.037 -0.010 0.000 0.623 47 A CB -1.013 17.985 19.000 -0.004 0.000 0.818 47 A HN 0.797 nan 8.150 nan 0.000 0.443 48 A N -0.851 121.970 122.820 0.001 0.000 1.933 48 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 48 A C 2.133 179.714 177.584 -0.005 0.000 1.175 48 A CA 1.606 53.644 52.037 0.002 0.000 0.628 48 A CB -0.538 18.466 19.000 0.006 0.000 0.814 48 A HN 0.658 nan 8.150 nan 0.000 0.444 49 Q N -0.708 119.090 119.800 -0.003 0.000 2.050 49 Q HA -0.135 4.204 4.340 -0.000 0.000 0.202 49 Q C 2.490 178.480 176.000 -0.017 0.000 0.980 49 Q CA 1.383 57.184 55.803 -0.004 0.000 0.840 49 Q CB -0.390 28.352 28.738 0.007 0.000 0.898 49 Q HN 0.685 nan 8.270 nan 0.000 0.424 50 A N 1.357 124.165 122.820 -0.020 0.000 1.908 50 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 50 A C 2.045 179.572 177.584 -0.096 0.000 1.181 50 A CA 1.701 53.717 52.037 -0.036 0.000 0.627 50 A CB -0.546 18.437 19.000 -0.030 0.000 0.818 50 A HN 0.246 nan 8.150 nan 0.000 0.445 51 R N -0.982 119.473 120.500 -0.075 0.000 2.075 51 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 51 R C 2.383 178.613 176.300 -0.116 0.000 1.126 51 R CA 1.802 57.840 56.100 -0.103 0.000 0.963 51 R CB -0.243 30.056 30.300 -0.001 0.000 0.858 51 R HN 0.544 nan 8.270 nan 0.000 0.435 52 Q N 0.098 119.861 119.800 -0.061 0.000 2.084 52 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 52 Q C 1.944 177.900 176.000 -0.073 0.000 0.978 52 Q CA 2.314 58.091 55.803 -0.043 0.000 0.844 52 Q CB -0.196 28.533 28.738 -0.015 0.000 0.898 52 Q HN 0.226 nan 8.270 nan 0.000 0.426 53 S N -0.095 115.556 115.700 -0.081 0.000 2.370 53 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 53 S C 1.769 176.268 174.600 -0.168 0.000 1.033 53 S CA 1.286 59.438 58.200 -0.080 0.000 1.011 53 S CB -0.345 62.832 63.200 -0.038 0.000 0.852 53 S HN 0.392 nan 8.310 nan 0.000 0.457 54 L N 1.159 122.177 121.223 -0.343 0.000 2.083 54 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 54 L C 2.153 178.703 176.870 -0.534 0.000 1.083 54 L CA 1.075 55.484 54.840 -0.717 0.000 0.752 54 L CB -0.554 40.601 42.059 -1.506 0.000 0.899 54 L HN 0.199 nan 8.230 nan 0.000 0.433 55 D N -0.219 120.016 120.400 -0.275 0.000 2.144 55 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 55 D C 1.956 178.253 176.300 -0.004 0.000 0.984 55 D CA 0.906 54.909 54.000 0.004 0.000 0.834 55 D CB -0.196 40.639 40.800 0.057 0.000 0.955 55 D HN 0.264 nan 8.370 nan 0.000 0.465 56 N N 0.226 118.903 118.700 -0.038 0.000 2.106 56 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 56 N C 2.073 177.581 175.510 -0.004 0.000 1.029 56 N CA 0.416 53.462 53.050 -0.006 0.000 0.848 56 N CB -0.532 37.955 38.487 -0.001 0.000 1.007 56 N HN 0.059 nan 8.380 nan 0.000 0.423 57 V N 1.775 121.669 119.914 -0.033 0.000 2.287 57 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 57 V C 2.471 178.568 176.094 0.006 0.000 1.053 57 V CA 1.701 63.995 62.300 -0.011 0.000 1.027 57 V CB -0.503 31.301 31.823 -0.032 0.000 0.646 57 V HN 0.387 nan 8.190 nan 0.000 0.447 58 K N 0.344 120.749 120.400 0.008 0.000 2.063 58 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 58 K C 2.166 178.777 176.600 0.018 0.000 1.048 58 K CA 1.756 58.057 56.287 0.024 0.000 0.928 58 K CB -0.399 32.160 32.500 0.098 0.000 0.713 58 K HN 0.415 nan 8.250 nan 0.000 0.442 59 A N 1.239 124.076 122.820 0.028 0.000 1.908 59 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 59 A C 2.101 179.699 177.584 0.023 0.000 1.181 59 A CA 1.718 53.771 52.037 0.026 0.000 0.627 59 A CB -0.567 18.450 19.000 0.028 0.000 0.818 59 A HN 0.389 nan 8.150 nan 0.000 0.445 60 I N -0.718 119.868 120.570 0.026 0.000 2.233 60 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 60 I C 2.328 178.462 176.117 0.027 0.000 1.093 60 I CA 0.952 62.270 61.300 0.030 0.000 1.380 60 I CB -0.333 37.691 38.000 0.040 0.000 1.067 60 I HN 0.141 nan 8.210 nan 0.000 0.413 61 V N 0.805 120.734 119.914 0.025 0.000 2.343 61 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 61 V C 2.337 178.440 176.094 0.015 0.000 1.051 61 V CA 1.924 64.238 62.300 0.023 0.000 1.036 61 V CB -0.672 31.165 31.823 0.024 0.000 0.654 61 V HN 0.440 nan 8.190 nan 0.000 0.451 62 E N 0.200 120.406 120.200 0.010 0.000 2.150 62 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 62 E C 2.268 178.876 176.600 0.012 0.000 0.985 62 E CA 1.092 57.496 56.400 0.008 0.000 0.814 62 E CB -0.285 29.418 29.700 0.006 0.000 0.752 62 E HN 0.602 nan 8.360 nan 0.000 0.466 63 A N 1.213 124.042 122.820 0.015 0.000 2.070 63 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 63 A C 2.180 179.772 177.584 0.014 0.000 1.159 63 A CA 1.353 53.399 52.037 0.015 0.000 0.656 63 A CB -0.213 18.797 19.000 0.017 0.000 0.800 63 A HN 0.243 nan 8.150 nan 0.000 0.453 64 A N -1.896 120.934 122.820 0.016 0.000 2.275 64 A HA 0.446 4.766 4.320 -0.000 0.000 0.212 64 A C 1.609 179.202 177.584 0.014 0.000 1.201 64 A CA 1.017 53.063 52.037 0.016 0.000 0.843 64 A CB -0.765 18.247 19.000 0.020 0.000 0.873 64 A HN 1.788 nan 8.150 nan 0.000 0.492 65 G N -1.300 107.507 108.800 0.012 0.000 2.141 65 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.242 65 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.242 65 G C 0.057 174.963 174.900 0.011 0.000 0.982 65 G CA 0.419 45.526 45.100 0.010 0.000 0.662 65 G HN 0.412 nan 8.290 nan 0.000 0.527 66 L N -1.040 120.191 121.223 0.012 0.000 2.299 66 L HA 0.755 5.095 4.340 -0.000 0.000 0.268 66 L C 0.646 177.520 176.870 0.007 0.000 1.012 66 L CA -1.149 53.699 54.840 0.013 0.000 0.816 66 L CB 1.453 43.524 42.059 0.020 0.000 1.355 66 L HN 0.031 nan 8.230 nan 0.000 0.457 67 K N -0.881 119.523 120.400 0.006 0.000 2.350 67 K HA 0.338 4.658 4.320 -0.000 0.000 0.241 67 K C 0.609 177.196 176.600 -0.022 0.000 0.994 67 K CA -0.867 55.414 56.287 -0.010 0.000 0.839 67 K CB 2.234 34.736 32.500 0.004 0.000 1.244 67 K HN 0.174 nan 8.250 nan 0.000 0.443 68 V N 1.093 120.941 119.914 -0.109 0.000 2.380 68 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 68 V C 1.993 178.123 176.094 0.060 0.000 1.063 68 V CA 2.518 64.731 62.300 -0.146 0.000 1.055 68 V CB -0.766 30.677 31.823 -0.634 0.000 0.657 68 V HN 1.106 nan 8.190 nan 0.000 0.455 69 G N -0.688 108.143 108.800 0.053 0.000 2.535 69 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 69 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 69 G C 1.040 175.989 174.900 0.081 0.000 1.122 69 G CA 0.748 45.904 45.100 0.093 0.000 0.769 69 G HN 0.546 nan 8.290 nan 0.000 0.549 70 D N 0.135 120.576 120.400 0.068 0.000 2.349 70 D HA 0.083 4.723 4.640 -0.000 0.000 0.215 70 D C 0.957 177.304 176.300 0.078 0.000 1.016 70 D CA -0.096 53.938 54.000 0.058 0.000 0.870 70 D CB 0.555 41.379 40.800 0.039 0.000 0.917 70 D HN 0.294 nan 8.370 nan 0.000 0.524 71 I N 1.720 122.365 120.570 0.125 0.000 2.533 71 I HA -0.074 4.096 4.170 -0.000 0.000 0.284 71 I C 1.619 177.797 176.117 0.101 0.000 1.109 71 I CA -0.164 61.222 61.300 0.144 0.000 1.412 71 I CB 1.429 39.587 38.000 0.264 0.000 1.396 71 I HN -0.186 nan 8.210 nan 0.000 0.543 72 V N 2.093 122.049 119.914 0.069 0.000 3.612 72 V HA 0.365 4.485 4.120 -0.000 0.000 0.268 72 V C 0.164 176.278 176.094 0.033 0.000 1.365 72 V CA 0.235 62.559 62.300 0.041 0.000 1.044 72 V CB 0.081 31.924 31.823 0.033 0.000 0.820 72 V HN 0.716 nan 8.190 nan 0.000 0.444 73 K N 1.798 122.226 120.400 0.046 0.000 2.543 73 K HA 0.652 4.972 4.320 -0.000 0.000 0.255 73 K C -0.661 175.972 176.600 0.056 0.000 0.934 73 K CA 0.535 56.843 56.287 0.035 0.000 0.810 73 K CB 2.012 34.526 32.500 0.023 0.000 1.315 73 K HN 0.522 nan 8.250 nan 0.000 0.433 74 T N -0.809 113.777 114.554 0.054 0.000 2.916 74 T HA 0.724 5.074 4.350 -0.000 0.000 0.292 74 T C -0.780 173.904 174.700 -0.026 0.000 1.064 74 T CA -0.721 61.419 62.100 0.066 0.000 1.011 74 T CB 1.706 70.687 68.868 0.188 0.000 1.152 74 T HN 0.353 nan 8.240 nan 0.000 0.510 75 T N 1.502 116.002 114.554 -0.091 0.000 2.841 75 T HA 0.582 4.932 4.350 -0.000 0.000 0.285 75 T C -0.764 173.711 174.700 -0.375 0.000 0.991 75 T CA -0.579 61.333 62.100 -0.314 0.000 0.966 75 T CB 1.334 69.902 68.868 -0.500 0.000 0.962 75 T HN 0.646 nan 8.240 nan 0.000 0.438 76 V N 4.615 124.314 119.914 -0.358 0.000 2.334 76 V HA 0.479 4.599 4.120 -0.000 0.000 0.281 76 V C -0.840 175.109 176.094 -0.242 0.000 1.016 76 V CA -0.826 61.376 62.300 -0.164 0.000 0.832 76 V CB 0.336 32.183 31.823 0.040 0.000 0.999 76 V HN 0.806 nan 8.190 nan 0.000 0.439 77 F N 4.855 124.835 119.950 0.050 0.000 2.404 77 F HA 0.673 5.200 4.527 -0.000 0.000 0.354 77 F C 0.311 176.139 175.800 0.046 0.000 1.122 77 F CA -0.803 57.209 58.000 0.021 0.000 1.080 77 F CB 1.757 40.761 39.000 0.006 0.000 1.131 77 F HN 0.404 nan 8.300 nan 0.000 0.471 78 V N 0.591 120.627 119.914 0.205 0.000 2.960 78 V HA 0.598 4.718 4.120 -0.000 0.000 0.315 78 V C 0.360 176.519 176.094 0.109 0.000 1.087 78 V CA -1.023 61.375 62.300 0.164 0.000 0.982 78 V CB 2.075 34.022 31.823 0.207 0.000 1.039 78 V HN 0.645 nan 8.190 nan 0.000 0.437 79 K N 0.704 121.157 120.400 0.088 0.000 2.243 79 K HA 0.154 4.474 4.320 -0.000 0.000 0.201 79 K C 0.197 176.825 176.600 0.048 0.000 1.051 79 K CA 1.469 57.788 56.287 0.054 0.000 0.970 79 K CB -0.015 32.510 32.500 0.042 0.000 0.755 79 K HN 0.927 nan 8.250 nan 0.000 0.465 80 D N -0.426 120.013 120.400 0.065 0.000 2.470 80 D HA 0.102 4.742 4.640 -0.000 0.000 0.233 80 D C 0.247 176.595 176.300 0.080 0.000 1.372 80 D CA -0.202 53.831 54.000 0.054 0.000 0.994 80 D CB 0.763 41.591 40.800 0.046 0.000 1.377 80 D HN 0.009 nan 8.370 nan 0.000 0.586 81 L N 2.685 123.933 121.223 0.042 0.000 2.450 81 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 81 L C 1.656 178.579 176.870 0.088 0.000 1.149 81 L CA 0.484 55.347 54.840 0.038 0.000 0.816 81 L CB -0.117 41.893 42.059 -0.082 0.000 0.932 81 L HN 0.351 nan 8.230 nan 0.000 0.449 82 N N -0.218 118.520 118.700 0.063 0.000 2.453 82 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 82 N C 0.876 176.433 175.510 0.077 0.000 1.041 82 N CA 0.955 54.041 53.050 0.059 0.000 0.900 82 N CB -0.060 38.448 38.487 0.035 0.000 0.961 82 N HN 0.311 nan 8.380 nan 0.000 0.443 83 D N -0.853 119.607 120.400 0.101 0.000 2.340 83 D HA 0.066 4.706 4.640 -0.000 0.000 0.217 83 D C 1.143 177.502 176.300 0.098 0.000 1.081 83 D CA -0.206 53.842 54.000 0.080 0.000 0.842 83 D CB -0.195 40.642 40.800 0.062 0.000 0.934 83 D HN 0.171 nan 8.370 nan 0.000 0.511 84 F N 1.664 121.603 119.950 -0.018 0.000 2.293 84 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 84 F C 2.273 178.054 175.800 -0.031 0.000 1.086 84 F CA 0.803 58.784 58.000 -0.032 0.000 1.375 84 F CB 0.314 39.285 39.000 -0.049 0.000 1.045 84 F HN -0.012 nan 8.300 nan 0.000 0.516 85 A N -0.683 122.154 122.820 0.027 0.000 1.902 85 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 85 A C 2.166 179.691 177.584 -0.098 0.000 1.181 85 A CA 2.277 54.295 52.037 -0.031 0.000 0.623 85 A CB -1.252 17.753 19.000 0.008 0.000 0.818 85 A HN 0.361 nan 8.150 nan 0.000 0.443 86 T N -0.421 114.082 114.554 -0.085 0.000 2.737 86 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 86 T C 1.892 176.508 174.700 -0.139 0.000 1.038 86 T CA 1.525 63.577 62.100 -0.080 0.000 1.144 86 T CB -0.448 68.395 68.868 -0.041 0.000 0.866 86 T HN 0.148 nan 8.240 nan 0.000 0.434 87 V N 2.458 122.219 119.914 -0.256 0.000 2.295 87 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 87 V C 2.574 178.434 176.094 -0.390 0.000 1.049 87 V CA 1.521 63.606 62.300 -0.359 0.000 1.024 87 V CB -0.625 30.844 31.823 -0.590 0.000 0.648 87 V HN 0.428 nan 8.190 nan 0.000 0.447 88 N N 0.283 118.644 118.700 -0.564 0.000 2.104 88 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 88 N C 1.881 177.324 175.510 -0.112 0.000 1.024 88 N CA 1.754 54.577 53.050 -0.377 0.000 0.853 88 N CB -0.443 37.862 38.487 -0.305 0.000 1.008 88 N HN 0.492 nan 8.380 nan 0.000 0.424 89 A N -0.020 122.749 122.820 -0.085 0.000 1.877 89 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 89 A C 2.405 180.021 177.584 0.054 0.000 1.186 89 A CA 2.075 54.109 52.037 -0.004 0.000 0.620 89 A CB -1.083 17.911 19.000 -0.010 0.000 0.822 89 A HN 0.319 nan 8.150 nan 0.000 0.443 90 T N -1.828 112.749 114.554 0.038 0.000 2.777 90 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 90 T C 1.766 176.572 174.700 0.177 0.000 1.040 90 T CA 1.585 63.735 62.100 0.083 0.000 1.141 90 T CB -0.413 68.474 68.868 0.032 0.000 0.868 90 T HN 0.564 nan 8.240 nan 0.000 0.444 91 Y N 1.622 121.937 120.300 0.026 0.000 2.145 91 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 91 Y C 2.610 178.704 175.900 0.323 0.000 1.145 91 Y CA 2.005 60.192 58.100 0.146 0.000 1.148 91 Y CB -0.080 38.395 38.460 0.025 0.000 0.981 91 Y HN 0.256 nan 8.280 nan 0.000 0.507 92 E N 0.049 120.495 120.200 0.410 0.000 2.058 92 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 92 E C 2.268 179.108 176.600 0.401 0.000 0.997 92 E CA 1.339 57.946 56.400 0.346 0.000 0.801 92 E CB -0.390 29.388 29.700 0.129 0.000 0.746 92 E HN 0.550 nan 8.360 nan 0.000 0.450 93 A N 0.458 123.438 122.820 0.267 0.000 1.883 93 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 93 A C 2.080 179.783 177.584 0.198 0.000 1.186 93 A CA 1.507 53.663 52.037 0.198 0.000 0.624 93 A CB -1.033 18.048 19.000 0.135 0.000 0.822 93 A HN 0.535 nan 8.150 nan 0.000 0.444 94 F N -0.457 119.529 119.950 0.060 0.000 2.095 94 F HA -0.194 4.333 4.527 0.000 0.000 0.298 94 F C 1.947 177.718 175.800 -0.049 0.000 1.104 94 F CA 1.998 59.967 58.000 -0.052 0.000 1.232 94 F CB -0.376 38.490 39.000 -0.223 0.000 0.987 94 F HN 0.228 nan 8.300 nan 0.000 0.475 95 F N 0.108 120.208 119.950 0.250 0.000 2.146 95 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 95 F C 2.549 178.399 175.800 0.084 0.000 1.096 95 F CA 1.895 60.004 58.000 0.182 0.000 1.275 95 F CB -1.264 37.949 39.000 0.354 0.000 1.008 95 F HN -0.156 nan 8.300 nan 0.000 0.480 96 T N -0.585 114.137 114.554 0.279 0.000 2.746 96 T HA -0.203 4.146 4.350 -0.000 0.000 0.267 96 T C 1.676 176.363 174.700 -0.021 0.000 1.039 96 T CA 1.614 63.782 62.100 0.113 0.000 1.142 96 T CB -0.374 68.585 68.868 0.153 0.000 0.866 96 T HN 0.302 nan 8.240 nan 0.000 0.444 97 E N 0.158 120.297 120.200 -0.102 0.000 2.209 97 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 97 E C 1.278 177.597 176.600 -0.469 0.000 0.993 97 E CA 0.971 57.193 56.400 -0.297 0.000 0.819 97 E CB -0.090 29.355 29.700 -0.423 0.000 0.745 97 E HN 0.659 nan 8.360 nan 0.000 0.477 98 H N -0.545 118.372 119.070 -0.255 0.000 2.520 98 H HA 0.155 4.711 4.556 -0.000 0.000 0.284 98 H C 0.013 175.267 175.328 -0.123 0.000 1.037 98 H CA -0.106 55.805 56.048 -0.228 0.000 1.168 98 H CB 0.215 29.769 29.762 -0.347 0.000 1.497 98 H HN 0.008 nan 8.280 nan 0.000 0.547 99 N N 0.811 119.490 118.700 -0.034 0.000 2.716 99 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 99 N C -0.964 174.537 175.510 -0.016 0.000 1.033 99 N CA 0.604 53.634 53.050 -0.035 0.000 0.727 99 N CB -0.974 37.487 38.487 -0.042 0.000 0.950 99 N HN 0.510 nan 8.380 nan 0.000 0.541 100 A N -0.010 122.822 122.820 0.019 0.000 2.317 100 A HA 0.638 4.957 4.320 -0.000 0.000 0.327 100 A C 0.483 178.009 177.584 -0.097 0.000 1.178 100 A CA -0.239 51.831 52.037 0.054 0.000 0.817 100 A CB 0.819 19.985 19.000 0.276 0.000 1.189 100 A HN 0.303 nan 8.150 nan 0.000 0.489 101 T N 2.452 116.938 114.554 -0.114 0.000 2.930 101 T HA 0.298 4.648 4.350 -0.000 0.000 0.306 101 T C -0.033 174.540 174.700 -0.211 0.000 1.045 101 T CA 0.732 62.694 62.100 -0.230 0.000 1.134 101 T CB -0.296 68.510 68.868 -0.102 0.000 0.961 101 T HN 0.316 nan 8.240 nan 0.000 0.545 102 F N 3.437 123.346 119.950 -0.069 0.000 2.529 102 F HA 0.266 4.793 4.527 0.000 0.000 0.365 102 F C -1.395 174.273 175.800 -0.221 0.000 1.102 102 F CA -1.989 55.867 58.000 -0.240 0.000 1.271 102 F CB -0.081 38.848 39.000 -0.118 0.000 1.120 102 F HN 0.369 nan 8.300 nan 0.000 0.579 103 P HA 0.188 nan 4.420 nan 0.000 0.274 103 P C -0.847 176.454 177.300 0.002 0.000 1.256 103 P CA -0.525 62.542 63.100 -0.055 0.000 0.795 103 P CB 0.511 32.165 31.700 -0.078 0.000 1.038 104 A N 1.420 124.244 122.820 0.007 0.000 2.406 104 A HA 0.423 4.743 4.320 -0.000 0.000 0.243 104 A C 0.290 177.868 177.584 -0.011 0.000 1.082 104 A CA 0.354 52.390 52.037 -0.002 0.000 0.786 104 A CB -0.243 18.756 19.000 -0.002 0.000 1.029 104 A HN 0.604 nan 8.150 nan 0.000 0.495 105 R N 0.256 120.733 120.500 -0.039 0.000 2.643 105 R HA 0.557 4.897 4.340 -0.000 0.000 0.269 105 R C -1.066 175.175 176.300 -0.097 0.000 1.037 105 R CA -0.293 55.767 56.100 -0.065 0.000 0.894 105 R CB 1.785 32.022 30.300 -0.105 0.000 1.238 105 R HN 0.808 nan 8.270 nan 0.000 0.459 109 E N 1.569 121.742 120.200 -0.045 0.000 2.146 109 E HA 0.647 4.997 4.350 -0.000 0.000 0.282 109 E C -0.144 176.476 176.600 0.034 0.000 0.989 109 E CA -0.595 55.804 56.400 -0.001 0.000 0.799 109 E CB 1.819 31.504 29.700 -0.025 0.000 1.088 109 E HN 1.269 nan 8.360 nan 0.000 0.397 110 V N 1.405 121.356 119.914 0.062 0.000 3.234 110 V HA 0.601 4.721 4.120 -0.000 0.000 0.317 110 V C 1.003 177.102 176.094 0.009 0.000 1.081 110 V CA 0.245 62.566 62.300 0.035 0.000 1.037 110 V CB 1.228 33.063 31.823 0.019 0.000 1.148 110 V HN 0.772 nan 8.190 nan 0.000 0.453 111 A N 0.548 123.362 122.820 -0.009 0.000 1.929 111 A HA 0.292 4.612 4.320 -0.000 0.000 0.216 111 A C 1.290 178.866 177.584 -0.013 0.000 1.176 111 A CA 1.232 53.262 52.037 -0.011 0.000 0.628 111 A CB -0.177 18.813 19.000 -0.017 0.000 0.816 111 A HN 0.925 nan 8.150 nan 0.000 0.444 112 R N -2.015 118.470 120.500 -0.025 0.000 2.687 112 R HA 0.599 4.939 4.340 -0.000 0.000 0.265 112 R C -2.176 174.096 176.300 -0.047 0.000 1.048 112 R CA -0.604 55.480 56.100 -0.027 0.000 0.884 112 R CB 0.744 31.027 30.300 -0.028 0.000 1.258 112 R HN 0.247 nan 8.270 nan 0.000 0.469 113 L N 2.283 123.483 121.223 -0.039 0.000 2.323 113 L HA 0.633 4.973 4.340 -0.000 0.000 0.265 113 L C -2.203 174.638 176.870 -0.049 0.000 1.012 113 L CA -2.491 52.316 54.840 -0.056 0.000 0.820 113 L CB 2.304 44.347 42.059 -0.026 0.000 1.334 113 L HN 0.526 nan 8.230 nan 0.000 0.427 114 P HA 0.012 nan 4.420 nan 0.000 0.264 114 P C -0.547 176.736 177.300 -0.029 0.000 1.183 114 P CA 0.180 63.249 63.100 -0.052 0.000 0.763 114 P CB 0.247 31.904 31.700 -0.072 0.000 0.807 115 K N 1.631 122.019 120.400 -0.019 0.000 3.274 115 K HA -0.268 4.052 4.320 -0.000 0.000 0.300 115 K C -0.124 176.472 176.600 -0.006 0.000 1.230 115 K CA 0.905 57.187 56.287 -0.008 0.000 0.884 115 K CB -1.649 30.849 32.500 -0.003 0.000 1.242 115 K HN 0.616 nan 8.250 nan 0.000 0.467 116 D N -1.149 119.246 120.400 -0.009 0.000 2.911 116 D HA -0.164 4.476 4.640 -0.000 0.000 0.227 116 D C 0.545 176.847 176.300 0.003 0.000 1.164 116 D CA 1.418 55.416 54.000 -0.004 0.000 0.782 116 D CB -1.661 39.138 40.800 -0.001 0.000 1.094 116 D HN 0.415 nan 8.370 nan 0.000 0.425 117 V N -2.136 117.779 119.914 0.003 0.000 3.319 117 V HA 0.158 4.278 4.120 -0.000 0.000 0.303 117 V C 1.450 177.557 176.094 0.021 0.000 1.094 117 V CA 0.017 62.324 62.300 0.011 0.000 1.106 117 V CB 1.040 32.870 31.823 0.011 0.000 1.099 117 V HN -0.026 nan 8.190 nan 0.000 0.476 118 K N 0.965 121.383 120.400 0.030 0.000 2.367 118 K HA 0.512 4.832 4.320 -0.000 0.000 0.194 118 K C 0.042 176.683 176.600 0.069 0.000 1.027 118 K CA 0.404 56.718 56.287 0.044 0.000 1.075 118 K CB 0.545 33.069 32.500 0.039 0.000 0.845 118 K HN 0.713 nan 8.250 nan 0.000 0.529 119 I N 0.215 120.826 120.570 0.069 0.000 2.842 119 I HA 0.159 4.329 4.170 -0.000 0.000 0.297 119 I C -2.175 174.003 176.117 0.103 0.000 1.380 119 I CA -0.636 60.726 61.300 0.103 0.000 1.018 119 I CB 2.459 40.512 38.000 0.089 0.000 1.311 119 I HN -0.110 nan 8.210 nan 0.000 0.439 120 E N 7.128 127.429 120.200 0.169 0.000 2.290 120 E HA 0.588 4.938 4.350 -0.000 0.000 0.274 120 E C -1.943 174.808 176.600 0.251 0.000 0.889 120 E CA -0.591 55.917 56.400 0.181 0.000 0.760 120 E CB 2.072 31.872 29.700 0.167 0.000 1.206 120 E HN 0.534 nan 8.360 nan 0.000 0.419 121 I N 4.072 124.741 120.570 0.165 0.000 2.499 121 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 121 I C -0.408 175.781 176.117 0.121 0.000 1.048 121 I CA -0.729 60.652 61.300 0.134 0.000 1.062 121 I CB 1.906 39.966 38.000 0.101 0.000 1.238 121 I HN 0.527 nan 8.210 nan 0.000 0.426 122 E N 5.982 126.254 120.200 0.121 0.000 2.221 122 E HA 0.894 5.244 4.350 -0.000 0.000 0.268 122 E C -1.226 175.424 176.600 0.084 0.000 0.933 122 E CA -0.989 55.476 56.400 0.108 0.000 0.809 122 E CB 2.675 32.459 29.700 0.140 0.000 1.190 122 E HN 0.599 nan 8.360 nan 0.000 0.406 123 A N 2.520 125.388 122.820 0.081 0.000 2.539 123 A HA 0.643 4.963 4.320 -0.000 0.000 0.296 123 A C -1.168 176.459 177.584 0.072 0.000 1.073 123 A CA -0.876 51.212 52.037 0.085 0.000 0.700 123 A CB 1.185 20.247 19.000 0.104 0.000 1.296 123 A HN 0.622 nan 8.150 nan 0.000 0.405 124 I N 1.047 121.658 120.570 0.068 0.000 2.465 124 I HA 0.650 4.820 4.170 -0.000 0.000 0.291 124 I C 0.312 176.466 176.117 0.061 0.000 1.014 124 I CA -0.401 60.932 61.300 0.057 0.000 1.093 124 I CB 2.031 40.057 38.000 0.045 0.000 1.267 124 I HN 0.819 nan 8.210 nan 0.000 0.431 125 A N 5.759 128.612 122.820 0.055 0.000 2.423 125 A HA 0.929 5.249 4.320 -0.000 0.000 0.304 125 A C -0.917 176.691 177.584 0.040 0.000 1.104 125 A CA -0.600 51.469 52.037 0.053 0.000 0.757 125 A CB 2.013 21.047 19.000 0.056 0.000 1.313 125 A HN 0.578 nan 8.150 nan 0.000 0.423 126 V N -0.733 119.202 119.914 0.036 0.000 2.876 126 V HA 0.592 4.712 4.120 -0.000 0.000 0.312 126 V C 0.607 176.716 176.094 0.024 0.000 1.085 126 V CA -0.861 61.456 62.300 0.028 0.000 0.945 126 V CB 1.677 33.514 31.823 0.024 0.000 1.017 126 V HN 0.947 nan 8.190 nan 0.000 0.428 127 R N 1.020 121.533 120.500 0.020 0.000 2.119 127 R HA 0.238 4.578 4.340 -0.000 0.000 0.222 127 R C 1.145 177.453 176.300 0.015 0.000 1.088 127 R CA 1.475 57.585 56.100 0.017 0.000 0.984 127 R CB -0.104 30.204 30.300 0.014 0.000 0.884 127 R HN 0.919 nan 8.270 nan 0.000 0.447 128 R N 0.000 120.508 120.500 0.014 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.107 56.100 0.012 0.000 0.921 128 R CB 0.000 30.306 30.300 0.010 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535