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 2q21_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AVGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQHKLRK L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 T N 0.867 115.353 114.554 -0.114 0.000 2.900 2 T HA 0.416 4.768 4.350 0.002 0.000 0.307 2 T C -0.587 173.920 174.700 -0.321 0.000 1.065 2 T CA -0.032 61.925 62.100 -0.238 0.000 1.105 2 T CB 0.255 68.957 68.868 -0.276 0.000 0.979 2 T HN 0.618 nan 8.240 nan 0.000 0.544 3 E N 1.086 121.021 120.200 -0.442 0.000 2.218 3 E HA 0.382 4.734 4.350 0.002 0.000 0.263 3 E C -1.749 174.559 176.600 -0.486 0.000 0.879 3 E CA -0.658 55.539 56.400 -0.338 0.000 0.762 3 E CB 0.721 30.311 29.700 -0.183 0.000 1.166 3 E HN 0.557 nan 8.360 nan 0.000 0.415 4 Y N 3.302 123.600 120.300 -0.004 0.000 2.328 4 Y HA 0.353 4.904 4.550 0.002 0.000 0.337 4 Y C -0.164 175.740 175.900 0.006 0.000 0.966 4 Y CA -1.100 56.999 58.100 -0.002 0.000 1.136 4 Y CB 1.372 39.834 38.460 0.004 0.000 1.170 4 Y HN 0.209 nan 8.280 nan 0.000 0.470 5 K N 5.924 126.395 120.400 0.117 0.000 2.267 5 K HA 0.450 4.771 4.320 0.002 0.000 0.282 5 K C -0.846 175.784 176.600 0.050 0.000 1.078 5 K CA -0.141 56.198 56.287 0.087 0.000 0.903 5 K CB 0.803 33.310 32.500 0.011 0.000 1.111 5 K HN 0.668 nan 8.250 nan 0.000 0.475 6 L N 1.565 122.834 121.223 0.076 0.000 2.333 6 L HA 0.631 4.972 4.340 0.002 0.000 0.269 6 L C -0.179 176.669 176.870 -0.037 0.000 1.010 6 L CA -1.493 53.331 54.840 -0.026 0.000 0.818 6 L CB 1.774 43.887 42.059 0.090 0.000 1.306 6 L HN 0.067 nan 8.230 nan 0.000 0.430 7 V N 1.901 121.708 119.914 -0.178 0.000 2.588 7 V HA 0.409 4.530 4.120 0.002 0.000 0.304 7 V C -0.216 175.906 176.094 0.046 0.000 1.042 7 V CA -0.676 61.595 62.300 -0.048 0.000 0.877 7 V CB 2.390 34.204 31.823 -0.015 0.000 0.996 7 V HN 0.450 nan 8.190 nan 0.000 0.425 8 V N 5.330 125.277 119.914 0.055 0.000 2.370 8 V HA 0.595 4.717 4.120 0.002 0.000 0.279 8 V C -0.079 176.026 176.094 0.019 0.000 1.029 8 V CA -0.413 61.906 62.300 0.033 0.000 0.870 8 V CB 1.509 33.352 31.823 0.032 0.000 0.984 8 V HN 0.583 nan 8.190 nan 0.000 0.451 9 V N 3.269 123.173 119.914 -0.017 0.000 2.962 9 V HA 1.059 5.180 4.120 0.002 0.000 0.313 9 V C 0.290 176.186 176.094 -0.331 0.000 1.099 9 V CA 0.424 62.648 62.300 -0.126 0.000 0.971 9 V CB 2.229 34.035 31.823 -0.029 0.000 1.028 9 V HN 1.241 nan 8.190 nan 0.000 0.430 10 G N 1.947 110.346 108.800 -0.668 0.000 2.350 10 G HA2 0.602 4.564 3.960 0.002 0.000 0.304 10 G HA3 0.602 4.564 3.960 0.002 0.000 0.304 10 G C -0.674 174.037 174.900 -0.314 0.000 1.421 10 G CA -0.095 44.591 45.100 -0.689 0.000 0.934 10 G HN 1.325 nan 8.290 nan 0.000 0.632 11 A N -0.650 122.194 122.820 0.039 0.000 2.429 11 A HA 0.628 4.949 4.320 0.002 0.000 0.242 11 A C 1.098 178.772 177.584 0.150 0.000 1.088 11 A CA 0.434 52.627 52.037 0.260 0.000 0.784 11 A CB 0.668 19.862 19.000 0.323 0.000 1.038 11 A HN 2.054 nan 8.150 nan 0.000 0.501 12 V N 0.991 121.003 119.914 0.164 0.000 2.763 12 V HA 0.425 4.546 4.120 0.002 0.000 0.306 12 V C 1.547 177.707 176.094 0.110 0.000 1.059 12 V CA 1.841 64.212 62.300 0.119 0.000 1.138 12 V CB 0.544 32.436 31.823 0.115 0.000 0.940 12 V HN 2.186 nan 8.190 nan 0.000 0.489 13 G N 3.442 112.297 108.800 0.092 0.000 2.179 13 G HA2 -0.239 3.723 3.960 0.002 0.000 0.260 13 G HA3 -0.239 3.723 3.960 0.002 0.000 0.260 13 G C 0.627 175.575 174.900 0.080 0.000 0.977 13 G CA 0.967 46.119 45.100 0.087 0.000 0.641 13 G HN 1.703 nan 8.290 nan 0.000 0.533 14 V N -2.653 117.304 119.914 0.072 0.000 2.719 14 V HA 0.540 4.661 4.120 0.002 0.000 0.252 14 V C 1.978 178.082 176.094 0.017 0.000 1.065 14 V CA 1.871 64.203 62.300 0.054 0.000 1.086 14 V CB -0.112 31.743 31.823 0.054 0.000 0.700 14 V HN 2.214 nan 8.190 nan 0.000 0.467 15 G N -0.085 108.726 108.800 0.017 0.000 2.155 15 G HA2 -0.166 3.796 3.960 0.002 0.000 0.130 15 G HA3 -0.166 3.796 3.960 0.002 0.000 0.130 15 G C 0.561 175.443 174.900 -0.029 0.000 1.027 15 G CA 0.199 45.302 45.100 0.006 0.000 0.705 15 G HN 0.434 nan 8.290 nan 0.000 0.496 16 K N 0.652 121.030 120.400 -0.036 0.000 2.009 16 K HA -0.074 4.248 4.320 0.002 0.000 0.210 16 K C 2.537 179.075 176.600 -0.102 0.000 1.049 16 K CA 1.800 58.055 56.287 -0.054 0.000 0.929 16 K CB -0.291 32.183 32.500 -0.042 0.000 0.714 16 K HN 0.269 nan 8.250 nan 0.000 0.440 17 S N 0.818 116.424 115.700 -0.157 0.000 2.382 17 S HA -0.117 4.354 4.470 0.002 0.000 0.228 17 S C 2.116 176.514 174.600 -0.336 0.000 1.027 17 S CA 1.162 59.138 58.200 -0.375 0.000 0.991 17 S CB -0.192 62.612 63.200 -0.659 0.000 0.823 17 S HN 0.444 nan 8.310 nan 0.000 0.469 18 A N 1.119 123.850 122.820 -0.148 0.000 1.930 18 A HA 0.082 4.404 4.320 0.002 0.000 0.217 18 A C 2.084 179.641 177.584 -0.045 0.000 1.175 18 A CA 0.880 52.902 52.037 -0.026 0.000 0.627 18 A CB -0.540 18.589 19.000 0.215 0.000 0.815 18 A HN 0.433 nan 8.150 nan 0.000 0.443 19 L N -0.921 120.277 121.223 -0.042 0.000 2.005 19 L HA -0.147 4.195 4.340 0.002 0.000 0.207 19 L C 2.844 179.713 176.870 -0.001 0.000 1.072 19 L CA 1.823 56.674 54.840 0.018 0.000 0.744 19 L CB -0.814 41.282 42.059 0.062 0.000 0.895 19 L HN 0.331 nan 8.230 nan 0.000 0.433 20 T N 0.092 114.603 114.554 -0.072 0.000 2.684 20 T HA -0.205 4.147 4.350 0.002 0.000 0.267 20 T C 1.866 176.303 174.700 -0.439 0.000 1.036 20 T CA 1.537 63.481 62.100 -0.260 0.000 1.148 20 T CB -0.218 68.440 68.868 -0.349 0.000 0.863 20 T HN 0.173 nan 8.240 nan 0.000 0.436 21 I N 0.566 120.864 120.570 -0.454 0.000 2.353 21 I HA -0.126 4.045 4.170 0.002 0.000 0.248 21 I C 2.893 178.795 176.117 -0.359 0.000 1.119 21 I CA 0.902 61.925 61.300 -0.462 0.000 1.417 21 I CB -0.224 37.501 38.000 -0.458 0.000 1.078 21 I HN 0.133 nan 8.210 nan 0.000 0.421 22 Q N 0.239 119.887 119.800 -0.253 0.000 2.135 22 Q HA -0.230 4.112 4.340 0.002 0.000 0.204 22 Q C 2.241 178.135 176.000 -0.178 0.000 0.981 22 Q CA 1.666 57.362 55.803 -0.179 0.000 0.856 22 Q CB -0.334 28.352 28.738 -0.086 0.000 0.902 22 Q HN 0.451 nan 8.270 nan 0.000 0.425 23 L N -0.101 120.982 121.223 -0.234 0.000 2.044 23 L HA -0.140 4.201 4.340 0.002 0.000 0.205 23 L C 1.981 178.723 176.870 -0.213 0.000 1.075 23 L CA 1.151 55.827 54.840 -0.272 0.000 0.747 23 L CB -0.408 41.306 42.059 -0.574 0.000 0.903 23 L HN 0.074 nan 8.230 nan 0.000 0.435 24 I N -0.233 120.196 120.570 -0.234 0.000 2.202 24 I HA -0.216 3.956 4.170 0.002 0.000 0.242 24 I C 1.831 177.917 176.117 -0.053 0.000 1.091 24 I CA 1.492 62.718 61.300 -0.124 0.000 1.368 24 I CB -1.218 36.719 38.000 -0.105 0.000 1.058 24 I HN 0.503 nan 8.210 nan 0.000 0.410 25 Q N -0.269 119.479 119.800 -0.086 0.000 2.135 25 Q HA 0.263 4.604 4.340 0.002 0.000 0.222 25 Q C -0.306 175.732 176.000 0.063 0.000 0.808 25 Q CA -0.179 55.639 55.803 0.026 0.000 1.049 25 Q CB 0.401 29.229 28.738 0.151 0.000 1.168 25 Q HN 0.339 nan 8.270 nan 0.000 0.483 26 N N 2.865 121.540 118.700 -0.042 0.000 2.716 26 N HA -0.163 4.579 4.740 0.002 0.000 0.250 26 N C -1.114 174.451 175.510 0.092 0.000 1.033 26 N CA 1.209 54.265 53.050 0.009 0.000 0.727 26 N CB -1.000 37.518 38.487 0.052 0.000 0.950 26 N HN 0.601 nan 8.380 nan 0.000 0.541 27 H N -2.047 117.041 119.070 0.030 0.000 2.974 27 H HA 0.288 4.846 4.556 0.002 0.000 0.366 27 H C -1.034 174.365 175.328 0.118 0.000 1.155 27 H CA -0.795 55.290 56.048 0.061 0.000 1.186 27 H CB 0.655 30.439 29.762 0.038 0.000 1.799 27 H HN -0.024 nan 8.280 nan 0.000 0.541 28 F N 2.929 122.899 119.950 0.033 0.000 2.443 28 F HA 0.400 4.927 4.527 0.000 0.000 0.353 28 F C -0.844 174.985 175.800 0.048 0.000 1.101 28 F CA -0.459 57.533 58.000 -0.015 0.000 1.226 28 F CB 0.937 39.936 39.000 -0.001 0.000 1.140 28 F HN 0.367 nan 8.300 nan 0.000 0.557 29 V N 7.035 126.668 119.914 -0.468 0.000 2.495 29 V HA 0.354 4.475 4.120 0.002 0.000 0.298 29 V C -0.874 174.676 176.094 -0.907 0.000 1.031 29 V CA -0.617 61.377 62.300 -0.510 0.000 0.871 29 V CB 1.648 33.380 31.823 -0.153 0.000 0.988 29 V HN 0.844 nan 8.190 nan 0.000 0.432 30 D N 4.523 124.513 120.400 -0.683 0.000 2.340 30 D HA 0.383 5.025 4.640 0.002 0.000 0.240 30 D C -0.383 175.831 176.300 -0.143 0.000 1.001 30 D CA -0.640 53.098 54.000 -0.436 0.000 0.888 30 D CB 2.157 42.746 40.800 -0.351 0.000 1.310 30 D HN 0.615 nan 8.370 nan 0.000 0.474 31 E N -0.023 120.155 120.200 -0.037 0.000 3.439 31 E HA -0.261 4.090 4.350 0.002 0.000 0.149 31 E C -1.977 174.666 176.600 0.071 0.000 1.846 31 E CA 0.356 56.766 56.400 0.018 0.000 0.770 31 E CB -1.034 28.662 29.700 -0.007 0.000 1.082 31 E HN 0.514 nan 8.360 nan 0.000 0.357 32 Y N 3.763 124.044 120.300 -0.033 0.000 2.315 32 Y HA 0.239 4.790 4.550 0.002 0.000 0.324 32 Y C -0.509 175.394 175.900 0.005 0.000 1.062 32 Y CA -1.242 56.849 58.100 -0.014 0.000 1.159 32 Y CB 1.144 39.592 38.460 -0.019 0.000 1.145 32 Y HN 0.288 nan 8.280 nan 0.000 0.442 33 D N 8.761 128.980 120.400 -0.302 0.000 4.812 33 D HA -0.104 4.537 4.640 0.002 0.000 0.206 33 D C -1.597 174.691 176.300 -0.019 0.000 1.283 33 D CA 0.101 53.979 54.000 -0.202 0.000 0.795 33 D CB 1.104 41.726 40.800 -0.296 0.000 1.274 33 D HN 0.464 nan 8.370 nan 0.000 0.710 34 P HA -0.106 nan 4.420 nan 0.000 0.224 34 P C 0.952 178.309 177.300 0.094 0.000 1.142 34 P CA 1.027 64.195 63.100 0.113 0.000 0.778 34 P CB 0.267 32.013 31.700 0.077 0.000 0.764 35 T N -1.675 112.908 114.554 0.048 0.000 3.039 35 T HA 0.102 4.453 4.350 0.002 0.000 0.250 35 T C 0.912 175.643 174.700 0.052 0.000 1.052 35 T CA -0.050 62.075 62.100 0.041 0.000 1.125 35 T CB -0.090 68.786 68.868 0.012 0.000 0.908 35 T HN -0.071 nan 8.240 nan 0.000 0.473 36 I N 3.135 123.727 120.570 0.036 0.000 2.587 36 I HA 0.176 4.348 4.170 0.002 0.000 0.284 36 I C 0.450 176.669 176.117 0.169 0.000 1.134 36 I CA -0.064 61.271 61.300 0.059 0.000 1.410 36 I CB -0.233 37.736 38.000 -0.051 0.000 1.392 36 I HN 0.315 nan 8.210 nan 0.000 0.545 37 E N 5.321 125.590 120.200 0.115 0.000 2.165 37 E HA 0.448 4.800 4.350 0.002 0.000 0.266 37 E C -1.410 175.240 176.600 0.083 0.000 0.889 37 E CA -0.442 56.022 56.400 0.105 0.000 0.756 37 E CB 1.451 31.185 29.700 0.057 0.000 1.131 37 E HN 0.619 nan 8.360 nan 0.000 0.411 38 D N 1.500 121.965 120.400 0.110 0.000 2.639 38 D HA 0.333 4.974 4.640 0.002 0.000 0.271 38 D C -1.375 174.948 176.300 0.037 0.000 1.254 38 D CA -0.383 53.636 54.000 0.033 0.000 0.810 38 D CB 1.942 42.724 40.800 -0.030 0.000 1.351 38 D HN 0.308 nan 8.370 nan 0.000 0.427 39 S N 0.154 115.818 115.700 -0.061 0.000 2.654 39 S HA 0.726 5.197 4.470 0.002 0.000 0.283 39 S C -0.997 173.585 174.600 -0.028 0.000 1.180 39 S CA -0.521 57.684 58.200 0.008 0.000 1.021 39 S CB 0.891 64.122 63.200 0.051 0.000 1.018 39 S HN 0.377 nan 8.310 nan 0.000 0.532 40 Y N -0.183 120.112 120.300 -0.009 0.000 2.534 40 Y HA 0.589 5.140 4.550 0.002 0.000 0.345 40 Y C 0.215 176.111 175.900 -0.006 0.000 1.031 40 Y CA -0.868 57.225 58.100 -0.012 0.000 1.022 40 Y CB 1.896 40.327 38.460 -0.048 0.000 1.292 40 Y HN 0.506 nan 8.280 nan 0.000 0.459 41 R N 1.610 122.195 120.500 0.140 0.000 2.795 41 R HA 0.709 5.051 4.340 0.002 0.000 0.275 41 R C -1.496 174.837 176.300 0.055 0.000 0.981 41 R CA -1.277 54.871 56.100 0.080 0.000 0.917 41 R CB 2.727 33.060 30.300 0.055 0.000 1.202 41 R HN 0.602 nan 8.270 nan 0.000 0.469 42 K N 1.550 121.969 120.400 0.032 0.000 2.569 42 K HA 0.154 4.476 4.320 0.002 0.000 0.259 42 K C -1.581 175.028 176.600 0.015 0.000 0.932 42 K CA -0.531 55.767 56.287 0.019 0.000 0.833 42 K CB 2.212 34.712 32.500 -0.001 0.000 1.340 42 K HN 0.526 nan 8.250 nan 0.000 0.429 43 Q N 2.392 122.199 119.800 0.012 0.000 2.279 43 Q HA 0.405 4.747 4.340 0.002 0.000 0.256 43 Q C -0.508 175.491 176.000 -0.000 0.000 0.937 43 Q CA -0.626 55.181 55.803 0.005 0.000 0.933 43 Q CB 1.540 30.281 28.738 0.004 0.000 1.189 43 Q HN 0.443 nan 8.270 nan 0.000 0.417 44 V N -0.682 119.221 119.914 -0.019 0.000 3.181 44 V HA 0.715 4.837 4.120 0.002 0.000 0.308 44 V C -0.779 175.269 176.094 -0.076 0.000 1.214 44 V CA -1.050 61.222 62.300 -0.046 0.000 1.053 44 V CB 2.027 33.800 31.823 -0.084 0.000 1.069 44 V HN 0.383 nan 8.190 nan 0.000 0.441 45 V N 2.416 122.277 119.914 -0.089 0.000 2.357 45 V HA 0.587 4.709 4.120 0.002 0.000 0.284 45 V C -0.341 175.655 176.094 -0.163 0.000 1.018 45 V CA -0.223 62.026 62.300 -0.085 0.000 0.841 45 V CB 1.074 32.876 31.823 -0.034 0.000 0.991 45 V HN 0.743 nan 8.190 nan 0.000 0.437 46 I N 3.648 124.100 120.570 -0.196 0.000 2.418 46 I HA 0.464 4.636 4.170 0.002 0.000 0.287 46 I C -0.310 175.748 176.117 -0.099 0.000 1.008 46 I CA -0.556 60.590 61.300 -0.257 0.000 1.104 46 I CB 1.799 39.537 38.000 -0.437 0.000 1.264 46 I HN 0.604 nan 8.210 nan 0.000 0.438 47 D N 5.177 125.555 120.400 -0.037 0.000 2.708 47 D HA -0.199 4.443 4.640 0.002 0.000 0.236 47 D C 1.206 177.500 176.300 -0.010 0.000 1.146 47 D CA 1.610 55.603 54.000 -0.011 0.000 0.662 47 D CB -1.192 39.601 40.800 -0.012 0.000 1.059 47 D HN 1.122 nan 8.370 nan 0.000 0.428 48 G N -0.368 108.426 108.800 -0.011 0.000 2.257 48 G HA2 -0.409 3.553 3.960 0.002 0.000 0.267 48 G HA3 -0.409 3.553 3.960 0.002 0.000 0.267 48 G C 0.182 175.079 174.900 -0.006 0.000 0.984 48 G CA 0.757 45.854 45.100 -0.005 0.000 0.626 48 G HN 0.657 nan 8.290 nan 0.000 0.540 49 E N 1.068 121.264 120.200 -0.007 0.000 2.227 49 E HA 0.483 4.834 4.350 0.002 0.000 0.282 49 E C -0.032 176.568 176.600 0.000 0.000 1.015 49 E CA 0.006 56.412 56.400 0.009 0.000 0.823 49 E CB 0.692 30.416 29.700 0.040 0.000 1.081 49 E HN 0.098 nan 8.360 nan 0.000 0.396 50 T N 3.635 118.190 114.554 0.002 0.000 2.856 50 T HA 0.439 4.791 4.350 0.002 0.000 0.292 50 T C -0.286 174.418 174.700 0.007 0.000 0.980 50 T CA -0.413 61.684 62.100 -0.006 0.000 1.091 50 T CB -0.246 68.618 68.868 -0.008 0.000 0.936 50 T HN 0.616 nan 8.240 nan 0.000 0.503 51 C N 4.122 123.428 119.300 0.010 0.000 3.332 51 C HA 0.809 5.271 4.460 0.002 0.000 0.329 51 C C -1.067 173.935 174.990 0.021 0.000 1.434 51 C CA -1.417 57.617 59.018 0.028 0.000 1.314 51 C CB 0.332 28.162 27.740 0.150 0.000 1.664 51 C HN 0.853 nan 8.230 nan 0.000 0.457 52 L N 1.321 122.548 121.223 0.006 0.000 2.287 52 L HA 0.767 5.109 4.340 0.002 0.000 0.287 52 L C -1.045 175.861 176.870 0.060 0.000 1.022 52 L CA -0.496 54.352 54.840 0.012 0.000 0.814 52 L CB 0.876 42.922 42.059 -0.021 0.000 1.217 52 L HN 0.697 nan 8.230 nan 0.000 0.420 53 L N 4.976 126.244 121.223 0.074 0.000 2.264 53 L HA 0.429 4.771 4.340 0.002 0.000 0.289 53 L C -0.354 176.572 176.870 0.093 0.000 1.044 53 L CA 0.123 55.028 54.840 0.108 0.000 0.807 53 L CB 1.050 43.152 42.059 0.071 0.000 1.192 53 L HN 0.554 nan 8.230 nan 0.000 0.425 54 D N 5.109 125.582 120.400 0.122 0.000 2.485 54 D HA 0.306 4.948 4.640 0.002 0.000 0.229 54 D C -0.527 175.891 176.300 0.196 0.000 1.101 54 D CA -0.218 53.872 54.000 0.150 0.000 0.906 54 D CB 0.273 41.152 40.800 0.131 0.000 1.019 54 D HN 0.296 nan 8.370 nan 0.000 0.516 55 I N 3.099 123.764 120.570 0.157 0.000 2.336 55 I HA 0.230 4.401 4.170 0.002 0.000 0.292 55 I C -0.137 176.018 176.117 0.062 0.000 0.991 55 I CA -1.125 60.250 61.300 0.125 0.000 1.227 55 I CB 1.752 39.800 38.000 0.080 0.000 1.366 55 I HN 0.148 nan 8.210 nan 0.000 0.466 56 L N 6.287 127.472 121.223 -0.063 0.000 2.265 56 L HA 0.375 4.716 4.340 0.002 0.000 0.289 56 L C -0.441 176.374 176.870 -0.092 0.000 1.033 56 L CA 0.012 54.680 54.840 -0.286 0.000 0.814 56 L CB 0.913 42.548 42.059 -0.708 0.000 1.203 56 L HN 0.447 nan 8.230 nan 0.000 0.423 57 D N 3.389 123.777 120.400 -0.021 0.000 2.468 57 D HA 0.125 4.767 4.640 0.002 0.000 0.218 57 D C -0.297 176.015 176.300 0.020 0.000 1.155 57 D CA -0.014 53.993 54.000 0.012 0.000 0.924 57 D CB 0.382 41.203 40.800 0.035 0.000 1.029 57 D HN 0.544 nan 8.370 nan 0.000 0.515 58 T N 2.061 116.620 114.554 0.008 0.000 2.902 58 T HA 0.497 4.849 4.350 0.002 0.000 0.301 58 T C -0.309 174.423 174.700 0.053 0.000 1.012 58 T CA 0.122 62.238 62.100 0.027 0.000 1.151 58 T CB 0.357 69.247 68.868 0.037 0.000 0.946 58 T HN 0.487 nan 8.240 nan 0.000 0.542 59 A N 2.482 125.342 122.820 0.066 0.000 2.606 59 A HA 0.927 5.249 4.320 0.002 0.000 0.293 59 A C -0.029 177.596 177.584 0.068 0.000 1.082 59 A CA -0.097 51.988 52.037 0.079 0.000 0.685 59 A CB 1.470 20.532 19.000 0.104 0.000 1.284 59 A HN 1.560 nan 8.150 nan 0.000 0.408 60 G N -0.243 108.595 108.800 0.063 0.000 2.576 60 G HA2 0.472 4.434 3.960 0.002 0.000 0.686 60 G HA3 0.472 4.434 3.960 0.002 0.000 0.686 60 G C -0.692 174.228 174.900 0.034 0.000 1.242 60 G CA -0.072 45.055 45.100 0.045 0.000 0.819 60 G HN 1.865 nan 8.290 nan 0.000 0.655 61 Q N 0.628 120.436 119.800 0.013 0.000 2.286 61 Q HA 0.543 4.885 4.340 0.002 0.000 0.265 61 Q C -0.167 175.819 176.000 -0.023 0.000 1.080 61 Q CA 0.478 56.271 55.803 -0.016 0.000 0.906 61 Q CB 0.794 29.514 28.738 -0.029 0.000 1.227 61 Q HN 0.538 nan 8.270 nan 0.000 0.409 62 E N 4.311 124.486 120.200 -0.043 0.000 2.361 62 E HA 0.113 4.464 4.350 0.002 0.000 0.270 62 E C -1.113 175.406 176.600 -0.135 0.000 0.911 62 E CA -0.448 55.926 56.400 -0.042 0.000 0.818 62 E CB 0.967 30.681 29.700 0.023 0.000 1.332 62 E HN 0.671 nan 8.360 nan 0.000 0.402 63 E N 3.025 123.108 120.200 -0.195 0.000 2.341 63 E HA -0.029 4.323 4.350 0.002 0.000 0.256 63 E C -0.544 175.884 176.600 -0.287 0.000 1.125 63 E CA 0.108 56.273 56.400 -0.392 0.000 0.939 63 E CB -0.278 29.249 29.700 -0.288 0.000 0.991 63 E HN 0.334 nan 8.360 nan 0.000 0.458 64 Y N 1.164 121.379 120.300 -0.143 0.000 3.036 64 Y HA -0.333 4.219 4.550 0.002 0.000 0.215 64 Y C 0.926 176.687 175.900 -0.232 0.000 1.214 64 Y CA 0.484 58.341 58.100 -0.405 0.000 0.797 64 Y CB -1.468 36.621 38.460 -0.618 0.000 1.223 64 Y HN 0.305 nan 8.280 nan 0.000 0.372 65 S N -0.655 115.073 115.700 0.047 0.000 4.209 65 S HA 0.761 5.233 4.470 0.002 0.000 0.225 65 S C 0.039 174.693 174.600 0.091 0.000 1.128 65 S CA -0.290 57.935 58.200 0.042 0.000 1.240 65 S CB 0.323 63.529 63.200 0.009 0.000 1.892 65 S HN 0.574 nan 8.310 nan 0.000 0.639 66 A N 2.943 125.804 122.820 0.069 0.000 3.249 66 A HA 0.466 4.787 4.320 0.002 0.000 0.297 66 A C 0.256 177.902 177.584 0.103 0.000 1.302 66 A CA -0.582 51.508 52.037 0.088 0.000 1.074 66 A CB -0.734 18.306 19.000 0.067 0.000 1.132 66 A HN 0.505 nan 8.150 nan 0.000 0.575 67 M N 0.336 120.008 119.600 0.121 0.000 2.327 67 M HA 0.223 4.704 4.480 0.002 0.000 0.353 67 M C 0.367 176.737 176.300 0.116 0.000 1.539 67 M CA 0.629 55.993 55.300 0.107 0.000 1.039 67 M CB -1.301 31.366 32.600 0.112 0.000 1.967 67 M HN 0.641 nan 8.290 nan 0.000 0.459 68 R N 1.988 122.551 120.500 0.104 0.000 2.717 68 R HA -0.207 4.134 4.340 0.002 0.000 0.298 68 R C 0.268 176.677 176.300 0.181 0.000 0.971 68 R CA 0.787 56.965 56.100 0.131 0.000 0.773 68 R CB -0.954 29.416 30.300 0.115 0.000 2.073 68 R HN 1.023 nan 8.270 nan 0.000 0.494 69 D N 1.624 122.108 120.400 0.139 0.000 2.269 69 D HA -0.259 4.383 4.640 0.002 0.000 0.191 69 D C 0.886 177.272 176.300 0.143 0.000 1.007 69 D CA 2.212 56.287 54.000 0.125 0.000 0.855 69 D CB 0.124 40.976 40.800 0.087 0.000 0.979 69 D HN 0.704 nan 8.370 nan 0.000 0.452 70 Q N -1.325 118.553 119.800 0.130 0.000 2.294 70 Q HA 0.061 4.403 4.340 0.002 0.000 0.222 70 Q C -0.253 175.790 176.000 0.073 0.000 0.903 70 Q CA 0.116 55.971 55.803 0.086 0.000 0.966 70 Q CB 0.061 28.826 28.738 0.046 0.000 1.091 70 Q HN 0.540 nan 8.270 nan 0.000 0.438 71 Y N -2.581 117.760 120.300 0.069 0.000 2.498 71 Y HA 0.129 4.681 4.550 0.002 0.000 0.278 71 Y C 1.511 177.473 175.900 0.103 0.000 1.148 71 Y CA -0.051 58.088 58.100 0.064 0.000 1.126 71 Y CB 0.623 39.122 38.460 0.065 0.000 1.320 71 Y HN 0.144 nan 8.280 nan 0.000 0.538 72 M N 0.567 120.364 119.600 0.327 0.000 2.156 72 M HA -0.107 4.374 4.480 0.002 0.000 0.264 72 M C 1.748 178.242 176.300 0.323 0.000 1.067 72 M CA 1.739 57.266 55.300 0.379 0.000 1.131 72 M CB -0.557 32.213 32.600 0.282 0.000 1.368 72 M HN 0.267 nan 8.290 nan 0.000 0.416 73 R N 0.033 120.647 120.500 0.189 0.000 2.275 73 R HA 0.032 4.374 4.340 0.002 0.000 0.199 73 R C 1.507 177.878 176.300 0.118 0.000 0.989 73 R CA 1.518 57.704 56.100 0.143 0.000 1.016 73 R CB -0.818 29.534 30.300 0.087 0.000 0.918 73 R HN 0.392 nan 8.270 nan 0.000 0.473 74 T N -2.347 112.263 114.554 0.093 0.000 3.040 74 T HA 0.186 4.538 4.350 0.002 0.000 0.250 74 T C 1.123 175.827 174.700 0.007 0.000 1.058 74 T CA -0.003 62.111 62.100 0.022 0.000 0.988 74 T CB 0.397 69.231 68.868 -0.058 0.000 0.993 74 T HN 0.266 nan 8.240 nan 0.000 0.519 75 G N 0.989 109.811 108.800 0.037 0.000 2.491 75 G HA2 0.264 4.226 3.960 0.002 0.000 0.238 75 G HA3 0.264 4.226 3.960 0.002 0.000 0.238 75 G C 0.239 175.037 174.900 -0.170 0.000 1.277 75 G CA -0.420 44.582 45.100 -0.164 0.000 0.851 75 G HN 0.454 nan 8.290 nan 0.000 0.573 76 E N 0.244 120.340 120.200 -0.174 0.000 2.460 76 E HA 0.255 4.607 4.350 0.002 0.000 0.200 76 E C 1.052 177.572 176.600 -0.133 0.000 1.011 76 E CA 0.346 56.705 56.400 -0.069 0.000 0.912 76 E CB 0.789 30.516 29.700 0.045 0.000 0.953 76 E HN 0.599 nan 8.360 nan 0.000 0.494 77 G N 0.347 108.939 108.800 -0.346 0.000 2.703 77 G HA2 0.498 4.459 3.960 0.002 0.000 0.294 77 G HA3 0.498 4.459 3.960 0.002 0.000 0.294 77 G C -1.645 172.972 174.900 -0.472 0.000 1.451 77 G CA -0.768 44.188 45.100 -0.239 0.000 0.869 77 G HN -0.046 nan 8.290 nan 0.000 0.516 78 F N -0.238 119.706 119.950 -0.010 0.000 2.563 78 F HA 0.645 5.174 4.527 0.003 0.000 0.316 78 F C -0.284 175.489 175.800 -0.045 0.000 1.076 78 F CA -1.011 56.983 58.000 -0.010 0.000 0.921 78 F CB 2.511 41.506 39.000 -0.007 0.000 1.209 78 F HN 0.303 nan 8.300 nan 0.000 0.462 79 L N 2.982 124.252 121.223 0.078 0.000 2.262 79 L HA 0.448 4.789 4.340 0.002 0.000 0.288 79 L C -0.964 175.906 176.870 0.001 0.000 1.035 79 L CA -0.226 54.586 54.840 -0.046 0.000 0.820 79 L CB 0.568 42.495 42.059 -0.220 0.000 1.204 79 L HN 0.688 nan 8.230 nan 0.000 0.424 80 C N 4.557 123.879 119.300 0.037 0.000 2.256 80 C HA 0.571 5.032 4.460 0.002 0.000 0.333 80 C C 0.296 175.332 174.990 0.077 0.000 1.183 80 C CA -0.832 58.219 59.018 0.054 0.000 1.692 80 C CB 0.213 28.022 27.740 0.115 0.000 2.274 80 C HN 0.581 nan 8.230 nan 0.000 0.509 81 V N 6.340 126.262 119.914 0.014 0.000 2.715 81 V HA 0.939 5.061 4.120 0.002 0.000 0.310 81 V C -0.723 175.452 176.094 0.136 0.000 1.054 81 V CA -0.480 61.831 62.300 0.018 0.000 0.928 81 V CB 1.692 33.458 31.823 -0.096 0.000 1.007 81 V HN 0.757 nan 8.190 nan 0.000 0.437 82 F N 4.022 124.024 119.950 0.087 0.000 2.650 82 F HA 0.980 5.509 4.527 0.004 0.000 0.320 82 F C -0.311 175.550 175.800 0.101 0.000 1.091 82 F CA -0.825 57.250 58.000 0.126 0.000 0.962 82 F CB 1.249 40.394 39.000 0.243 0.000 1.363 82 F HN 0.741 nan 8.300 nan 0.000 0.482 83 A N 1.891 124.850 122.820 0.230 0.000 2.301 83 A HA 0.577 4.898 4.320 0.002 0.000 0.312 83 A C 0.362 178.070 177.584 0.206 0.000 1.182 83 A CA -0.535 51.544 52.037 0.070 0.000 0.826 83 A CB 0.590 19.646 19.000 0.094 0.000 1.134 83 A HN 0.947 nan 8.150 nan 0.000 0.501 84 I N 1.421 122.015 120.570 0.040 0.000 3.083 84 I HA -0.135 4.036 4.170 0.002 0.000 0.273 84 I C 1.173 177.357 176.117 0.113 0.000 1.297 84 I CA 1.116 62.501 61.300 0.142 0.000 1.452 84 I CB -0.117 37.896 38.000 0.021 0.000 1.078 84 I HN 0.758 nan 8.210 nan 0.000 0.484 85 N N -0.589 118.170 118.700 0.098 0.000 2.351 85 N HA 0.087 4.828 4.740 0.002 0.000 0.254 85 N C -0.346 175.215 175.510 0.085 0.000 1.241 85 N CA -0.093 52.997 53.050 0.066 0.000 0.883 85 N CB -0.140 38.371 38.487 0.040 0.000 1.202 85 N HN 0.062 nan 8.380 nan 0.000 0.512 86 N N 0.466 119.246 118.700 0.135 0.000 2.653 86 N HA 0.129 4.871 4.740 0.002 0.000 0.261 86 N C -0.069 175.548 175.510 0.178 0.000 1.216 86 N CA -0.082 53.055 53.050 0.144 0.000 0.784 86 N CB 1.198 39.781 38.487 0.159 0.000 1.327 86 N HN -0.002 nan 8.380 nan 0.000 0.539 87 T N 1.056 115.683 114.554 0.121 0.000 2.833 87 T HA -0.124 4.228 4.350 0.002 0.000 0.269 87 T C 1.663 176.461 174.700 0.164 0.000 1.054 87 T CA 0.974 63.154 62.100 0.133 0.000 1.135 87 T CB 0.405 69.318 68.868 0.075 0.000 0.869 87 T HN 0.429 nan 8.240 nan 0.000 0.466 88 K N 1.370 121.843 120.400 0.121 0.000 2.002 88 K HA -0.155 4.166 4.320 0.002 0.000 0.209 88 K C 2.735 179.400 176.600 0.109 0.000 1.048 88 K CA 1.749 58.089 56.287 0.089 0.000 0.930 88 K CB -0.328 32.222 32.500 0.082 0.000 0.714 88 K HN 0.491 nan 8.250 nan 0.000 0.438 89 S N 0.513 116.321 115.700 0.181 0.000 2.387 89 S HA -0.211 4.261 4.470 0.002 0.000 0.230 89 S C 1.915 176.659 174.600 0.240 0.000 1.035 89 S CA 1.289 59.634 58.200 0.240 0.000 1.014 89 S CB -0.786 62.591 63.200 0.295 0.000 0.836 89 S HN 0.419 nan 8.310 nan 0.000 0.466 90 F N 2.889 122.839 119.950 0.000 0.000 2.113 90 F HA 0.029 4.558 4.527 0.002 0.000 0.297 90 F C 2.468 178.141 175.800 -0.212 0.000 1.103 90 F CA 1.636 59.436 58.000 -0.332 0.000 1.248 90 F CB -0.422 38.241 39.000 -0.562 0.000 0.999 90 F HN 0.077 nan 8.300 nan 0.000 0.475 91 E N 0.304 120.393 120.200 -0.185 0.000 2.153 91 E HA -0.177 4.174 4.350 0.002 0.000 0.194 91 E C 1.645 178.082 176.600 -0.272 0.000 0.988 91 E CA 1.214 57.426 56.400 -0.314 0.000 0.811 91 E CB -0.522 29.092 29.700 -0.144 0.000 0.746 91 E HN 0.554 nan 8.360 nan 0.000 0.466 92 D N 0.574 120.869 120.400 -0.174 0.000 2.378 92 D HA -0.085 4.557 4.640 0.002 0.000 0.227 92 D C 1.685 177.959 176.300 -0.043 0.000 1.012 92 D CA 0.070 53.940 54.000 -0.217 0.000 0.905 92 D CB 0.137 40.812 40.800 -0.207 0.000 0.895 92 D HN 0.138 nan 8.370 nan 0.000 0.532 93 I N 0.842 121.404 120.570 -0.013 0.000 2.335 93 I HA -0.257 3.915 4.170 0.002 0.000 0.251 93 I C 2.243 178.413 176.117 0.089 0.000 1.129 93 I CA 1.219 62.590 61.300 0.117 0.000 1.402 93 I CB -1.053 36.958 38.000 0.019 0.000 1.069 93 I HN 0.121 nan 8.210 nan 0.000 0.424 94 H N 1.411 120.426 119.070 -0.092 0.000 2.353 94 H HA -0.169 4.388 4.556 0.002 0.000 0.300 94 H C 2.191 177.434 175.328 -0.142 0.000 1.090 94 H CA 1.808 57.803 56.048 -0.088 0.000 1.327 94 H CB 0.269 29.968 29.762 -0.107 0.000 1.383 94 H HN 0.287 nan 8.280 nan 0.000 0.508 95 Q N -0.395 119.325 119.800 -0.133 0.000 2.050 95 Q HA -0.176 4.166 4.340 0.002 0.000 0.202 95 Q C 2.162 178.005 176.000 -0.261 0.000 0.980 95 Q CA 1.436 57.089 55.803 -0.250 0.000 0.840 95 Q CB -0.803 27.710 28.738 -0.374 0.000 0.898 95 Q HN 0.617 nan 8.270 nan 0.000 0.424 96 Y N 1.253 121.507 120.300 -0.077 0.000 2.165 96 Y HA -0.169 4.383 4.550 0.003 0.000 0.286 96 Y C 2.647 178.436 175.900 -0.184 0.000 1.155 96 Y CA 1.486 59.542 58.100 -0.073 0.000 1.164 96 Y CB -0.431 38.016 38.460 -0.023 0.000 0.978 96 Y HN 0.100 nan 8.280 nan 0.000 0.513 97 R N 0.508 120.950 120.500 -0.096 0.000 2.189 97 R HA -0.129 4.212 4.340 0.002 0.000 0.223 97 R C 1.585 177.693 176.300 -0.320 0.000 1.092 97 R CA 1.299 57.239 56.100 -0.267 0.000 0.989 97 R CB 0.051 30.093 30.300 -0.429 0.000 0.876 97 R HN 0.270 nan 8.270 nan 0.000 0.457 98 E N 0.109 120.114 120.200 -0.324 0.000 2.170 98 E HA -0.169 4.182 4.350 0.002 0.000 0.191 98 E C 1.756 178.243 176.600 -0.188 0.000 0.981 98 E CA 0.724 56.952 56.400 -0.287 0.000 0.830 98 E CB -0.006 29.503 29.700 -0.318 0.000 0.775 98 E HN 0.401 nan 8.360 nan 0.000 0.470 99 Q N 1.097 120.806 119.800 -0.152 0.000 2.079 99 Q HA -0.081 4.261 4.340 0.002 0.000 0.200 99 Q C 2.116 178.025 176.000 -0.151 0.000 0.974 99 Q CA 1.066 56.803 55.803 -0.109 0.000 0.840 99 Q CB -0.200 28.505 28.738 -0.055 0.000 0.898 99 Q HN 0.202 nan 8.270 nan 0.000 0.430 100 I N 0.503 120.926 120.570 -0.245 0.000 2.118 100 I HA -0.351 3.821 4.170 0.002 0.000 0.241 100 I C 2.161 178.112 176.117 -0.276 0.000 1.070 100 I CA 1.774 62.822 61.300 -0.420 0.000 1.327 100 I CB -0.250 37.297 38.000 -0.755 0.000 1.034 100 I HN 0.163 nan 8.210 nan 0.000 0.405 101 K N 0.051 120.312 120.400 -0.230 0.000 2.152 101 K HA -0.210 4.112 4.320 0.002 0.000 0.206 101 K C 2.254 178.794 176.600 -0.099 0.000 1.048 101 K CA 1.303 57.500 56.287 -0.150 0.000 0.933 101 K CB -0.221 32.188 32.500 -0.151 0.000 0.721 101 K HN 0.189 nan 8.250 nan 0.000 0.447 102 R N 0.575 121.012 120.500 -0.104 0.000 2.070 102 R HA -0.124 4.218 4.340 0.002 0.000 0.233 102 R C 2.289 178.565 176.300 -0.040 0.000 1.137 102 R CA 1.735 57.796 56.100 -0.065 0.000 0.945 102 R CB -0.235 30.026 30.300 -0.065 0.000 0.845 102 R HN 0.246 nan 8.270 nan 0.000 0.430 103 V N -1.413 118.475 119.914 -0.042 0.000 3.217 103 V HA 0.026 4.147 4.120 0.002 0.000 0.264 103 V C 1.008 177.109 176.094 0.012 0.000 1.135 103 V CA 1.340 63.637 62.300 -0.005 0.000 1.142 103 V CB -0.166 31.667 31.823 0.016 0.000 0.754 103 V HN 0.166 nan 8.190 nan 0.000 0.484 104 K N -0.262 120.136 120.400 -0.004 0.000 2.373 104 K HA 0.166 4.487 4.320 0.002 0.000 0.202 104 K C 0.041 176.654 176.600 0.022 0.000 1.025 104 K CA 0.301 56.605 56.287 0.028 0.000 1.115 104 K CB 0.185 32.713 32.500 0.047 0.000 0.858 104 K HN 0.342 nan 8.250 nan 0.000 0.525 105 D N 1.929 122.332 120.400 0.005 0.000 2.751 105 D HA -0.139 4.503 4.640 0.002 0.000 0.233 105 D C -0.976 175.331 176.300 0.013 0.000 1.149 105 D CA 1.523 55.528 54.000 0.008 0.000 0.682 105 D CB -1.131 39.680 40.800 0.019 0.000 1.068 105 D HN 0.435 nan 8.370 nan 0.000 0.429 106 S N -1.700 114.000 115.700 -0.000 0.000 2.580 106 S HA 0.298 4.770 4.470 0.002 0.000 0.281 106 S C -0.662 173.928 174.600 -0.016 0.000 1.129 106 S CA -1.054 57.152 58.200 0.010 0.000 0.862 106 S CB 2.261 65.490 63.200 0.049 0.000 1.090 106 S HN -0.135 nan 8.310 nan 0.000 0.451 107 D N 0.652 121.046 120.400 -0.011 0.000 2.722 107 D HA 0.277 4.919 4.640 0.002 0.000 0.239 107 D C -0.410 175.888 176.300 -0.004 0.000 1.249 107 D CA 0.136 54.115 54.000 -0.035 0.000 0.830 107 D CB -0.021 40.759 40.800 -0.033 0.000 1.025 107 D HN 0.635 nan 8.370 nan 0.000 0.486 108 D N 0.385 120.799 120.400 0.023 0.000 3.060 108 D HA 0.070 4.711 4.640 0.002 0.000 0.326 108 D C -1.088 175.234 176.300 0.038 0.000 1.253 108 D CA -0.573 53.471 54.000 0.074 0.000 0.737 108 D CB 0.292 41.174 40.800 0.136 0.000 1.260 108 D HN -0.068 nan 8.370 nan 0.000 0.542 109 V N -0.097 119.795 119.914 -0.037 0.000 2.555 109 V HA 0.823 4.945 4.120 0.002 0.000 0.302 109 V C -2.662 173.386 176.094 -0.078 0.000 1.038 109 V CA -2.260 59.975 62.300 -0.107 0.000 0.887 109 V CB 1.908 33.744 31.823 0.023 0.000 0.991 109 V HN 0.009 nan 8.190 nan 0.000 0.434 110 P HA 0.304 nan 4.420 nan 0.000 0.263 110 P C -0.495 176.846 177.300 0.068 0.000 1.195 110 P CA 0.463 63.531 63.100 -0.054 0.000 0.762 110 P CB 0.176 31.821 31.700 -0.093 0.000 0.799 111 M N 1.141 120.779 119.600 0.063 0.000 2.664 111 M HA 0.722 5.203 4.480 0.002 0.000 0.279 111 M C -1.335 175.006 176.300 0.069 0.000 1.275 111 M CA -1.239 54.116 55.300 0.092 0.000 0.829 111 M CB 2.171 34.827 32.600 0.093 0.000 1.727 111 M HN -0.170 nan 8.290 nan 0.000 0.459 112 V N 1.710 121.662 119.914 0.064 0.000 2.808 112 V HA 0.522 4.643 4.120 0.002 0.000 0.308 112 V C -1.457 174.694 176.094 0.094 0.000 1.099 112 V CA -0.732 61.602 62.300 0.056 0.000 0.920 112 V CB 2.545 34.355 31.823 -0.021 0.000 1.014 112 V HN 0.752 nan 8.190 nan 0.000 0.425 113 L N 5.756 127.091 121.223 0.187 0.000 2.275 113 L HA 0.748 5.090 4.340 0.002 0.000 0.288 113 L C -0.647 176.371 176.870 0.247 0.000 1.046 113 L CA 0.196 55.223 54.840 0.311 0.000 0.805 113 L CB 1.524 43.875 42.059 0.487 0.000 1.193 113 L HN 0.449 nan 8.230 nan 0.000 0.426 114 V N 4.635 124.627 119.914 0.128 0.000 2.444 114 V HA 0.587 4.708 4.120 0.002 0.000 0.294 114 V C 0.542 176.431 176.094 -0.341 0.000 1.022 114 V CA -0.471 61.750 62.300 -0.132 0.000 0.850 114 V CB 1.427 33.124 31.823 -0.210 0.000 0.992 114 V HN 0.904 nan 8.190 nan 0.000 0.426 115 G N 3.773 112.290 108.800 -0.473 0.000 2.571 115 G HA2 0.260 4.221 3.960 0.002 0.000 0.327 115 G HA3 0.260 4.221 3.960 0.002 0.000 0.327 115 G C -0.242 174.347 174.900 -0.518 0.000 1.008 115 G CA -0.314 44.273 45.100 -0.856 0.000 1.136 115 G HN 0.632 nan 8.290 nan 0.000 0.444 116 N N 1.719 120.126 118.700 -0.489 0.000 2.482 116 N HA 0.246 4.987 4.740 0.002 0.000 0.279 116 N C 0.203 175.592 175.510 -0.202 0.000 1.182 116 N CA -0.517 52.364 53.050 -0.282 0.000 0.969 116 N CB 0.603 38.960 38.487 -0.217 0.000 1.201 116 N HN 0.440 nan 8.380 nan 0.000 0.523 117 K N 0.009 120.313 120.400 -0.161 0.000 3.338 117 K HA -0.133 4.188 4.320 0.002 0.000 0.292 117 K C 1.044 177.577 176.600 -0.113 0.000 1.268 117 K CA 0.614 56.825 56.287 -0.126 0.000 0.853 117 K CB -2.539 29.914 32.500 -0.078 0.000 1.342 117 K HN 0.757 nan 8.250 nan 0.000 0.501 118 C N -0.107 119.116 119.300 -0.128 0.000 2.479 118 C HA -0.033 4.428 4.460 0.002 0.000 0.292 118 C C 1.734 176.672 174.990 -0.087 0.000 1.497 118 C CA 0.556 59.515 59.018 -0.099 0.000 1.714 118 C CB -0.812 26.864 27.740 -0.106 0.000 1.610 118 C HN 0.466 nan 8.230 nan 0.000 0.589 119 D N 0.676 121.016 120.400 -0.100 0.000 2.333 119 D HA 0.029 4.671 4.640 0.002 0.000 0.208 119 D C 0.644 176.905 176.300 -0.064 0.000 0.984 119 D CA 0.111 54.058 54.000 -0.089 0.000 0.873 119 D CB -0.194 40.535 40.800 -0.118 0.000 0.935 119 D HN 0.531 nan 8.370 nan 0.000 0.521 120 L N 1.340 122.529 121.223 -0.057 0.000 2.360 120 L HA 0.315 4.656 4.340 0.002 0.000 0.276 120 L C 0.457 177.311 176.870 -0.027 0.000 1.121 120 L CA -0.643 54.175 54.840 -0.035 0.000 0.845 120 L CB 1.193 43.238 42.059 -0.024 0.000 1.143 120 L HN -0.048 nan 8.230 nan 0.000 0.452 121 A N 3.511 126.319 122.820 -0.021 0.000 2.650 121 A HA 0.677 4.998 4.320 0.002 0.000 0.320 121 A C 0.406 177.984 177.584 -0.010 0.000 1.466 121 A CA 0.573 52.600 52.037 -0.017 0.000 1.099 121 A CB 0.102 19.093 19.000 -0.016 0.000 1.136 121 A HN 0.974 nan 8.150 nan 0.000 0.532 122 A N 2.019 124.834 122.820 -0.009 0.000 2.239 122 A HA 0.724 5.045 4.320 0.002 0.000 0.138 122 A C 0.217 177.798 177.584 -0.005 0.000 1.532 122 A CA 0.165 52.199 52.037 -0.005 0.000 2.638 122 A CB 0.249 19.250 19.000 0.000 0.000 2.739 122 A HN 0.984 nan 8.150 nan 0.000 1.178 123 R N -1.197 119.302 120.500 -0.001 0.000 0.920 123 R HA -0.102 4.239 4.340 0.002 0.000 0.433 123 R C 0.167 176.463 176.300 -0.007 0.000 1.361 123 R CA 0.888 56.987 56.100 -0.002 0.000 1.010 123 R CB -1.460 28.833 30.300 -0.011 0.000 3.119 123 R HN 1.382 nan 8.270 nan 0.000 0.520 124 T N -2.521 112.028 114.554 -0.009 0.000 2.986 124 T HA 0.312 4.663 4.350 0.002 0.000 0.264 124 T C 0.299 174.954 174.700 -0.074 0.000 0.964 124 T CA 0.129 62.215 62.100 -0.022 0.000 0.895 124 T CB 0.710 69.580 68.868 0.003 0.000 1.163 124 T HN 0.182 nan 8.240 nan 0.000 0.517 125 V N 2.011 121.866 119.914 -0.099 0.000 2.487 125 V HA 0.609 4.731 4.120 0.002 0.000 0.298 125 V C -0.649 175.339 176.094 -0.176 0.000 1.028 125 V CA -0.947 61.200 62.300 -0.255 0.000 0.860 125 V CB 1.877 33.440 31.823 -0.433 0.000 0.991 125 V HN 0.274 nan 8.190 nan 0.000 0.427 126 E N 1.900 121.975 120.200 -0.209 0.000 2.202 126 E HA 0.421 4.772 4.350 0.002 0.000 0.272 126 E C 0.928 177.459 176.600 -0.115 0.000 0.951 126 E CA -0.192 56.139 56.400 -0.114 0.000 0.813 126 E CB 2.218 31.869 29.700 -0.082 0.000 1.151 126 E HN 0.663 nan 8.360 nan 0.000 0.398 127 S N 3.264 118.950 115.700 -0.023 0.000 2.393 127 S HA -0.301 4.170 4.470 0.002 0.000 0.235 127 S C 1.668 176.231 174.600 -0.061 0.000 1.061 127 S CA 2.048 60.267 58.200 0.031 0.000 1.129 127 S CB -0.230 63.024 63.200 0.091 0.000 1.011 127 S HN 0.483 nan 8.310 nan 0.000 0.436 128 R N 1.737 122.204 120.500 -0.055 0.000 2.105 128 R HA -0.160 4.182 4.340 0.002 0.000 0.239 128 R C 2.691 178.922 176.300 -0.116 0.000 1.135 128 R CA 1.686 57.745 56.100 -0.068 0.000 0.967 128 R CB -0.540 29.732 30.300 -0.047 0.000 0.861 128 R HN 0.780 nan 8.270 nan 0.000 0.442 129 Q N -0.112 119.600 119.800 -0.147 0.000 2.079 129 Q HA -0.034 4.308 4.340 0.002 0.000 0.200 129 Q C 2.151 178.054 176.000 -0.163 0.000 0.974 129 Q CA 1.412 57.130 55.803 -0.141 0.000 0.840 129 Q CB -0.359 28.294 28.738 -0.141 0.000 0.898 129 Q HN 0.296 nan 8.270 nan 0.000 0.430 130 A N 2.559 125.185 122.820 -0.323 0.000 1.865 130 A HA -0.283 4.038 4.320 0.002 0.000 0.217 130 A C 2.253 179.531 177.584 -0.511 0.000 1.191 130 A CA 1.949 53.723 52.037 -0.440 0.000 0.623 130 A CB -0.815 17.625 19.000 -0.933 0.000 0.826 130 A HN 0.664 nan 8.150 nan 0.000 0.444 131 Q N -1.079 118.429 119.800 -0.487 0.000 2.291 131 Q HA -0.154 4.188 4.340 0.002 0.000 0.205 131 Q C 0.853 176.773 176.000 -0.132 0.000 0.970 131 Q CA 1.298 56.958 55.803 -0.238 0.000 0.876 131 Q CB -0.386 28.339 28.738 -0.022 0.000 0.935 131 Q HN 0.530 nan 8.270 nan 0.000 0.455 132 D N 1.184 121.503 120.400 -0.135 0.000 2.149 132 D HA -0.087 4.554 4.640 0.002 0.000 0.201 132 D C 1.907 178.112 176.300 -0.158 0.000 0.972 132 D CA 0.562 54.498 54.000 -0.107 0.000 0.835 132 D CB -0.019 40.728 40.800 -0.088 0.000 0.966 132 D HN 0.172 nan 8.370 nan 0.000 0.476 133 L N 1.170 122.265 121.223 -0.213 0.000 2.012 133 L HA -0.154 4.188 4.340 0.002 0.000 0.210 133 L C 2.208 178.773 176.870 -0.508 0.000 1.073 133 L CA 1.848 56.440 54.840 -0.414 0.000 0.748 133 L CB -0.608 41.216 42.059 -0.391 0.000 0.891 133 L HN -0.040 nan 8.230 nan 0.000 0.431 134 A N -0.867 121.813 122.820 -0.234 0.000 1.902 134 A HA -0.236 4.086 4.320 0.002 0.000 0.217 134 A C 2.511 180.100 177.584 0.007 0.000 1.181 134 A CA 1.763 53.782 52.037 -0.031 0.000 0.623 134 A CB -0.623 18.438 19.000 0.100 0.000 0.818 134 A HN 0.455 nan 8.150 nan 0.000 0.443 135 R N 0.042 120.524 120.500 -0.031 0.000 2.096 135 R HA -0.134 4.208 4.340 0.002 0.000 0.235 135 R C 2.602 178.901 176.300 -0.002 0.000 1.127 135 R CA 1.758 57.859 56.100 0.002 0.000 0.968 135 R CB -0.236 30.058 30.300 -0.009 0.000 0.861 135 R HN 0.727 nan 8.270 nan 0.000 0.440 136 S N -0.680 114.975 115.700 -0.074 0.000 2.406 136 S HA -0.118 4.354 4.470 0.002 0.000 0.228 136 S C 1.656 176.310 174.600 0.089 0.000 1.020 136 S CA 0.679 58.858 58.200 -0.036 0.000 0.965 136 S CB -0.306 62.831 63.200 -0.105 0.000 0.798 136 S HN 0.303 nan 8.310 nan 0.000 0.488 137 Y N 2.042 122.354 120.300 0.020 0.000 2.457 137 Y HA 0.335 4.886 4.550 0.002 0.000 0.292 137 Y C 2.225 178.142 175.900 0.029 0.000 1.125 137 Y CA -0.410 57.703 58.100 0.022 0.000 1.254 137 Y CB -0.891 37.584 38.460 0.024 0.000 1.012 137 Y HN 0.487 nan 8.280 nan 0.000 0.555 138 G N 0.618 109.535 108.800 0.195 0.000 2.131 138 G HA2 -0.228 3.733 3.960 0.002 0.000 0.223 138 G HA3 -0.228 3.733 3.960 0.002 0.000 0.223 138 G C 0.121 175.100 174.900 0.132 0.000 0.990 138 G CA 0.209 45.388 45.100 0.132 0.000 0.671 138 G HN 0.444 nan 8.290 nan 0.000 0.521 139 I N -2.997 117.674 120.570 0.167 0.000 3.108 139 I HA 0.908 5.079 4.170 0.002 0.000 0.312 139 I C -2.641 173.568 176.117 0.154 0.000 1.095 139 I CA -3.320 58.070 61.300 0.149 0.000 1.000 139 I CB 1.919 40.021 38.000 0.169 0.000 1.229 139 I HN -0.128 nan 8.210 nan 0.000 0.454 140 P HA 0.268 nan 4.420 nan 0.000 0.279 140 P C -1.831 175.589 177.300 0.200 0.000 1.252 140 P CA -0.043 63.136 63.100 0.132 0.000 0.811 140 P CB 0.397 32.138 31.700 0.068 0.000 1.035 141 Y N 2.618 122.947 120.300 0.049 0.000 2.391 141 Y HA 0.682 5.234 4.550 0.003 0.000 0.341 141 Y C -1.077 174.833 175.900 0.016 0.000 0.965 141 Y CA -1.377 56.759 58.100 0.059 0.000 1.067 141 Y CB 0.999 39.511 38.460 0.086 0.000 1.199 141 Y HN 0.335 nan 8.280 nan 0.000 0.450 142 I N 4.122 124.274 120.570 -0.696 0.000 2.619 142 I HA 0.547 4.719 4.170 0.002 0.000 0.292 142 I C -1.572 174.079 176.117 -0.777 0.000 1.100 142 I CA -0.593 60.324 61.300 -0.639 0.000 1.043 142 I CB 2.219 40.033 38.000 -0.309 0.000 1.239 142 I HN 0.646 nan 8.210 nan 0.000 0.420 143 E N 5.248 125.070 120.200 -0.630 0.000 2.249 143 E HA 0.492 4.844 4.350 0.002 0.000 0.280 143 E C -0.554 175.869 176.600 -0.295 0.000 1.016 143 E CA -0.547 55.587 56.400 -0.444 0.000 0.830 143 E CB 1.886 31.415 29.700 -0.285 0.000 1.081 143 E HN 0.796 nan 8.360 nan 0.000 0.395 144 T N -1.265 113.131 114.554 -0.264 0.000 2.804 144 T HA 0.575 4.926 4.350 0.002 0.000 0.290 144 T C -0.481 174.105 174.700 -0.190 0.000 1.099 144 T CA -0.960 61.014 62.100 -0.210 0.000 1.011 144 T CB 1.828 70.570 68.868 -0.209 0.000 1.291 144 T HN 0.248 nan 8.240 nan 0.000 0.523 145 S N -0.826 114.768 115.700 -0.176 0.000 2.536 145 S HA 0.560 5.031 4.470 0.002 0.000 0.246 145 S C 0.998 175.467 174.600 -0.218 0.000 1.077 145 S CA -0.062 58.021 58.200 -0.195 0.000 1.091 145 S CB 0.455 63.543 63.200 -0.186 0.000 1.148 145 S HN 1.233 nan 8.310 nan 0.000 0.447 146 A N 4.897 127.582 122.820 -0.226 0.000 2.024 146 A HA -0.067 4.255 4.320 0.002 0.000 0.220 146 A C 2.186 179.514 177.584 -0.426 0.000 1.164 146 A CA 1.345 53.251 52.037 -0.218 0.000 0.643 146 A CB -0.371 18.570 19.000 -0.098 0.000 0.806 146 A HN 0.705 nan 8.150 nan 0.000 0.451 147 K N -0.441 119.541 120.400 -0.695 0.000 1.973 147 K HA -0.134 4.188 4.320 0.002 0.000 0.212 147 K C 2.107 178.460 176.600 -0.411 0.000 1.047 147 K CA 2.067 57.796 56.287 -0.931 0.000 0.937 147 K CB -0.516 31.523 32.500 -0.768 0.000 0.721 147 K HN 0.622 nan 8.250 nan 0.000 0.440 148 T N -2.391 112.001 114.554 -0.269 0.000 3.100 148 T HA 0.133 4.485 4.350 0.002 0.000 0.253 148 T C 0.999 175.624 174.700 -0.126 0.000 1.118 148 T CA 0.370 62.376 62.100 -0.156 0.000 1.058 148 T CB 0.211 69.004 68.868 -0.126 0.000 0.953 148 T HN 0.414 nan 8.240 nan 0.000 0.515 149 R N -0.704 119.706 120.500 -0.151 0.000 3.728 149 R HA -0.128 4.213 4.340 0.002 0.000 0.478 149 R C -0.757 175.475 176.300 -0.113 0.000 0.932 149 R CA 0.693 56.724 56.100 -0.116 0.000 1.317 149 R CB -1.506 28.745 30.300 -0.081 0.000 1.987 149 R HN 0.390 nan 8.270 nan 0.000 0.509 150 Q N 0.184 119.913 119.800 -0.119 0.000 2.283 150 Q HA 0.164 4.506 4.340 0.002 0.000 0.301 150 Q C 1.449 177.371 176.000 -0.130 0.000 1.063 150 Q CA 1.698 57.432 55.803 -0.114 0.000 0.952 150 Q CB 0.464 29.136 28.738 -0.111 0.000 1.166 150 Q HN 0.500 nan 8.270 nan 0.000 0.381 151 G N 1.375 110.097 108.800 -0.129 0.000 2.257 151 G HA2 -0.385 3.576 3.960 0.002 0.000 0.267 151 G HA3 -0.385 3.576 3.960 0.002 0.000 0.267 151 G C 0.823 175.635 174.900 -0.148 0.000 0.984 151 G CA 1.041 46.052 45.100 -0.149 0.000 0.626 151 G HN 0.774 nan 8.290 nan 0.000 0.540 152 V N -1.464 118.380 119.914 -0.116 0.000 2.343 152 V HA -0.047 4.075 4.120 0.002 0.000 0.247 152 V C 2.153 178.224 176.094 -0.038 0.000 1.051 152 V CA 2.942 65.214 62.300 -0.045 0.000 1.036 152 V CB -0.533 31.292 31.823 0.004 0.000 0.654 152 V HN 0.560 nan 8.190 nan 0.000 0.451 153 E N 0.086 120.169 120.200 -0.194 0.000 2.106 153 E HA -0.181 4.170 4.350 0.002 0.000 0.192 153 E C 2.060 178.340 176.600 -0.533 0.000 0.984 153 E CA 1.400 57.503 56.400 -0.495 0.000 0.806 153 E CB -0.253 29.057 29.700 -0.651 0.000 0.750 153 E HN 0.655 nan 8.360 nan 0.000 0.458 154 D N 0.620 120.843 120.400 -0.295 0.000 2.149 154 D HA -0.164 4.478 4.640 0.002 0.000 0.198 154 D C 1.871 178.091 176.300 -0.134 0.000 0.990 154 D CA 1.262 55.154 54.000 -0.180 0.000 0.839 154 D CB -0.137 40.583 40.800 -0.133 0.000 0.948 154 D HN 0.160 nan 8.370 nan 0.000 0.460 155 A N 0.361 123.081 122.820 -0.165 0.000 1.855 155 A HA -0.143 4.178 4.320 0.002 0.000 0.215 155 A C 2.110 179.574 177.584 -0.200 0.000 1.191 155 A CA 1.026 52.930 52.037 -0.221 0.000 0.613 155 A CB -1.046 17.749 19.000 -0.341 0.000 0.829 155 A HN 0.136 nan 8.150 nan 0.000 0.442 156 F N -1.372 118.528 119.950 -0.082 0.000 2.134 156 F HA -0.158 4.371 4.527 0.003 0.000 0.299 156 F C 2.313 178.213 175.800 0.166 0.000 1.097 156 F CA 1.344 59.364 58.000 0.033 0.000 1.264 156 F CB -0.605 38.441 39.000 0.078 0.000 1.001 156 F HN 0.258 nan 8.300 nan 0.000 0.479 157 Y N -0.068 120.300 120.300 0.113 0.000 2.293 157 Y HA -0.143 4.408 4.550 0.001 0.000 0.291 157 Y C 2.660 178.542 175.900 -0.030 0.000 1.137 157 Y CA 0.940 59.053 58.100 0.022 0.000 1.202 157 Y CB -1.960 36.508 38.460 0.014 0.000 0.990 157 Y HN 0.014 nan 8.280 nan 0.000 0.537 158 T N 0.855 115.480 114.554 0.118 0.000 2.788 158 T HA -0.157 4.194 4.350 0.002 0.000 0.268 158 T C 2.081 176.785 174.700 0.008 0.000 1.044 158 T CA 1.184 63.306 62.100 0.037 0.000 1.139 158 T CB -0.564 68.299 68.868 -0.008 0.000 0.867 158 T HN 0.183 nan 8.240 nan 0.000 0.454 159 L N 1.240 122.462 121.223 -0.002 0.000 2.056 159 L HA -0.002 4.339 4.340 0.002 0.000 0.207 159 L C 2.399 179.227 176.870 -0.070 0.000 1.078 159 L CA 1.414 56.236 54.840 -0.030 0.000 0.749 159 L CB -0.766 41.264 42.059 -0.047 0.000 0.901 159 L HN 0.050 nan 8.230 nan 0.000 0.433 160 V N 0.291 120.149 119.914 -0.093 0.000 2.252 160 V HA -0.355 3.767 4.120 0.002 0.000 0.249 160 V C 2.731 178.655 176.094 -0.284 0.000 1.056 160 V CA 2.374 64.475 62.300 -0.331 0.000 1.022 160 V CB -0.699 30.892 31.823 -0.386 0.000 0.641 160 V HN 0.493 nan 8.190 nan 0.000 0.445 161 R N -0.243 120.176 120.500 -0.135 0.000 2.117 161 R HA -0.176 4.165 4.340 0.002 0.000 0.243 161 R C 2.277 178.555 176.300 -0.038 0.000 1.143 161 R CA 1.532 57.586 56.100 -0.076 0.000 0.968 161 R CB -0.408 29.879 30.300 -0.021 0.000 0.863 161 R HN 0.556 nan 8.270 nan 0.000 0.444 162 E N 0.827 121.011 120.200 -0.026 0.000 2.077 162 E HA -0.180 4.171 4.350 0.002 0.000 0.193 162 E C 2.114 178.731 176.600 0.030 0.000 0.989 162 E CA 1.152 57.560 56.400 0.013 0.000 0.800 162 E CB -0.177 29.527 29.700 0.007 0.000 0.746 162 E HN 0.405 nan 8.360 nan 0.000 0.452 163 I N 0.524 121.076 120.570 -0.029 0.000 2.226 163 I HA -0.267 3.904 4.170 0.002 0.000 0.245 163 I C 2.732 178.909 176.117 0.100 0.000 1.100 163 I CA 0.974 62.288 61.300 0.024 0.000 1.374 163 I CB -0.196 37.784 38.000 -0.034 0.000 1.057 163 I HN -0.014 nan 8.210 nan 0.000 0.413 164 R N 0.503 121.013 120.500 0.018 0.000 2.080 164 R HA -0.201 4.140 4.340 0.002 0.000 0.236 164 R C 2.465 178.818 176.300 0.088 0.000 1.137 164 R CA 1.538 57.682 56.100 0.074 0.000 0.943 164 R CB -0.145 30.162 30.300 0.011 0.000 0.846 164 R HN 0.323 nan 8.270 nan 0.000 0.431 165 Q N -0.960 118.883 119.800 0.073 0.000 2.084 165 Q HA -0.232 4.109 4.340 0.002 0.000 0.202 165 Q C 2.090 178.152 176.000 0.103 0.000 0.978 165 Q CA 1.943 57.790 55.803 0.074 0.000 0.844 165 Q CB -0.535 28.242 28.738 0.065 0.000 0.898 165 Q HN 0.585 nan 8.270 nan 0.000 0.426 166 H N 1.203 120.293 119.070 0.035 0.000 2.352 166 H HA -0.057 4.500 4.556 0.002 0.000 0.299 166 H C 1.857 177.213 175.328 0.047 0.000 1.097 166 H CA 1.820 57.893 56.048 0.042 0.000 1.311 166 H CB 0.316 30.107 29.762 0.049 0.000 1.377 166 H HN 0.104 nan 8.280 nan 0.000 0.504 167 K N 0.015 120.516 120.400 0.167 0.000 2.097 167 K HA -0.084 4.237 4.320 0.002 0.000 0.205 167 K C 2.216 178.830 176.600 0.024 0.000 1.050 167 K CA 1.264 57.608 56.287 0.094 0.000 0.938 167 K CB -0.017 32.563 32.500 0.134 0.000 0.718 167 K HN 0.338 nan 8.250 nan 0.000 0.442 168 L N 0.765 122.009 121.223 0.033 0.000 2.201 168 L HA -0.098 4.244 4.340 0.002 0.000 0.212 168 L C 2.299 179.159 176.870 -0.016 0.000 1.105 168 L CA 0.864 55.712 54.840 0.013 0.000 0.775 168 L CB -0.311 41.762 42.059 0.023 0.000 0.913 168 L HN 0.136 nan 8.230 nan 0.000 0.440 169 R N 0.109 120.582 120.500 -0.045 0.000 2.193 169 R HA -0.177 4.165 4.340 0.002 0.000 0.229 169 R C 1.972 178.228 176.300 -0.074 0.000 1.110 169 R CA 0.796 56.857 56.100 -0.066 0.000 0.988 169 R CB -0.193 30.055 30.300 -0.086 0.000 0.871 169 R HN 0.020 nan 8.270 nan 0.000 0.458 170 K N 0.579 120.929 120.400 -0.083 0.000 2.487 170 K HA 0.036 4.357 4.320 0.002 0.000 0.192 170 K C -0.638 175.943 176.600 -0.030 0.000 1.027 170 K CA 0.428 56.680 56.287 -0.059 0.000 1.054 170 K CB 0.132 32.598 32.500 -0.057 0.000 0.824 170 K HN -0.052 nan 8.250 nan 0.000 0.510 171 L N 0.000 121.209 121.223 -0.023 0.000 2.949 171 L HA 0.000 4.341 4.340 0.002 0.000 0.249 171 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 171 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502