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 2dvb_1_D DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.060 52.037 0.039 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 E N 1.090 121.324 120.200 0.056 0.000 2.182 2 E HA 0.600 4.950 4.350 0.000 0.000 0.258 2 E C -1.026 175.618 176.600 0.073 0.000 0.879 2 E CA -0.211 56.225 56.400 0.061 0.000 0.754 2 E CB 1.322 31.061 29.700 0.066 0.000 1.162 2 E HN 0.595 nan 8.360 nan 0.000 0.419 3 T N 2.596 117.188 114.554 0.063 0.000 2.855 3 T HA 0.433 4.783 4.350 0.000 0.000 0.281 3 T C -0.824 173.927 174.700 0.084 0.000 1.007 3 T CA -0.517 61.623 62.100 0.068 0.000 1.009 3 T CB 1.582 70.471 68.868 0.036 0.000 0.983 3 T HN 0.215 nan 8.240 nan 0.000 0.455 4 V N 3.367 123.352 119.914 0.118 0.000 2.483 4 V HA 0.722 4.842 4.120 0.000 0.000 0.297 4 V C -0.383 175.785 176.094 0.125 0.000 1.027 4 V CA -0.705 61.685 62.300 0.149 0.000 0.855 4 V CB 1.523 33.470 31.823 0.207 0.000 0.995 4 V HN 1.070 nan 8.190 nan 0.000 0.424 5 S N 5.078 120.811 115.700 0.054 0.000 2.540 5 S HA 0.944 5.414 4.470 0.000 0.000 0.275 5 S C -1.040 173.511 174.600 -0.082 0.000 1.123 5 S CA -0.693 57.455 58.200 -0.086 0.000 0.907 5 S CB 2.232 65.371 63.200 -0.102 0.000 1.081 5 S HN 0.963 nan 8.310 nan 0.000 0.476 6 F N -0.421 119.360 119.950 -0.283 0.000 2.711 6 F HA 0.888 5.415 4.527 0.000 0.000 0.313 6 F C -1.247 174.279 175.800 -0.457 0.000 1.141 6 F CA -0.975 56.766 58.000 -0.431 0.000 0.941 6 F CB 1.211 39.828 39.000 -0.638 0.000 1.349 6 F HN 0.734 nan 8.300 nan 0.000 0.464 7 N N 0.164 118.691 118.700 -0.288 0.000 2.406 7 N HA 0.597 5.337 4.740 0.000 0.000 0.283 7 N C -2.441 172.791 175.510 -0.462 0.000 1.074 7 N CA -0.479 52.413 53.050 -0.263 0.000 0.916 7 N CB 1.620 39.999 38.487 -0.179 0.000 1.639 7 N HN 0.619 nan 8.380 nan 0.000 0.485 8 F N 2.264 122.232 119.950 0.029 0.000 2.499 8 F HA 0.470 4.997 4.527 0.000 0.000 0.333 8 F C 1.109 176.785 175.800 -0.207 0.000 1.138 8 F CA -0.799 57.094 58.000 -0.178 0.000 0.945 8 F CB 1.760 40.513 39.000 -0.412 0.000 1.181 8 F HN 0.471 nan 8.300 nan 0.000 0.435 9 N N 0.648 119.326 118.700 -0.037 0.000 2.409 9 N HA 0.028 4.768 4.740 0.000 0.000 0.174 9 N C 0.225 175.695 175.510 -0.066 0.000 1.037 9 N CA 0.410 53.447 53.050 -0.021 0.000 0.898 9 N CB 0.770 39.251 38.487 -0.010 0.000 1.010 9 N HN 0.457 nan 8.380 nan 0.000 0.445 10 S N -0.866 114.740 115.700 -0.157 0.000 2.596 10 S HA 0.651 5.121 4.470 0.000 0.000 0.270 10 S C -1.964 172.458 174.600 -0.297 0.000 1.155 10 S CA -0.620 57.496 58.200 -0.140 0.000 0.827 10 S CB 0.626 63.835 63.200 0.014 0.000 1.130 10 S HN -0.063 nan 8.310 nan 0.000 0.467 11 F N 1.715 121.766 119.950 0.167 0.000 2.546 11 F HA 0.676 5.203 4.527 0.000 0.000 0.320 11 F C 0.296 176.176 175.800 0.134 0.000 1.076 11 F CA -0.470 57.617 58.000 0.145 0.000 0.928 11 F CB 2.403 41.467 39.000 0.107 0.000 1.189 11 F HN 0.545 nan 8.300 nan 0.000 0.465 12 S N -0.155 115.750 115.700 0.342 0.000 2.614 12 S HA 0.279 4.749 4.470 0.000 0.000 0.288 12 S C 0.357 175.074 174.600 0.194 0.000 1.137 12 S CA -0.810 57.514 58.200 0.207 0.000 0.992 12 S CB 1.431 64.723 63.200 0.153 0.000 1.026 12 S HN 0.818 nan 8.310 nan 0.000 0.486 13 E N 3.141 123.349 120.200 0.013 0.000 2.147 13 E HA -0.183 4.167 4.350 0.000 0.000 0.199 13 E C 1.662 178.240 176.600 -0.037 0.000 1.005 13 E CA 1.619 57.882 56.400 -0.229 0.000 0.810 13 E CB -0.882 28.633 29.700 -0.308 0.000 0.736 13 E HN 0.777 nan 8.360 nan 0.000 0.460 14 G N 1.702 110.522 108.800 0.033 0.000 2.402 14 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 14 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 14 G C 0.744 175.713 174.900 0.115 0.000 1.162 14 G CA 0.294 45.429 45.100 0.058 0.000 0.777 14 G HN 0.386 nan 8.290 nan 0.000 0.539 15 N N 1.649 120.442 118.700 0.154 0.000 2.315 15 N HA 0.007 4.747 4.740 0.000 0.000 0.270 15 N C -1.160 174.444 175.510 0.157 0.000 1.329 15 N CA -0.584 52.562 53.050 0.160 0.000 0.860 15 N CB 1.227 39.840 38.487 0.209 0.000 1.095 15 N HN 0.079 nan 8.380 nan 0.000 0.487 16 P HA -0.006 nan 4.420 nan 0.000 0.245 16 P C 0.439 177.715 177.300 -0.040 0.000 1.212 16 P CA 0.366 63.487 63.100 0.034 0.000 0.774 16 P CB 0.187 31.895 31.700 0.012 0.000 0.999 17 A N -0.011 122.798 122.820 -0.017 0.000 2.216 17 A HA 0.052 4.372 4.320 0.000 0.000 0.214 17 A C 1.177 178.624 177.584 -0.227 0.000 1.160 17 A CA 0.674 52.650 52.037 -0.102 0.000 0.725 17 A CB -0.754 18.305 19.000 0.098 0.000 0.784 17 A HN 0.234 nan 8.150 nan 0.000 0.472 18 I N -0.980 119.465 120.570 -0.207 0.000 2.686 18 I HA 0.208 4.378 4.170 0.000 0.000 0.295 18 I C -1.270 174.564 176.117 -0.471 0.000 1.114 18 I CA -0.828 60.242 61.300 -0.383 0.000 1.038 18 I CB 2.348 40.037 38.000 -0.519 0.000 1.238 18 I HN 0.023 nan 8.210 nan 0.000 0.420 19 N N 4.430 122.858 118.700 -0.452 0.000 2.426 19 N HA 0.497 5.237 4.740 0.000 0.000 0.275 19 N C -1.441 173.792 175.510 -0.461 0.000 1.019 19 N CA -0.273 52.581 53.050 -0.327 0.000 0.941 19 N CB 0.930 39.301 38.487 -0.193 0.000 1.123 19 N HN 0.264 nan 8.380 nan 0.000 0.486 20 F N 1.472 121.389 119.950 -0.054 0.000 2.411 20 F HA 0.361 4.888 4.527 0.000 0.000 0.352 20 F C 0.432 176.205 175.800 -0.046 0.000 1.123 20 F CA -0.596 57.372 58.000 -0.053 0.000 1.044 20 F CB 1.144 40.113 39.000 -0.051 0.000 1.135 20 F HN 0.200 nan 8.300 nan 0.000 0.461 21 Q N 1.935 121.793 119.800 0.097 0.000 2.365 21 Q HA 0.659 4.999 4.340 0.000 0.000 0.269 21 Q C 0.479 176.498 176.000 0.031 0.000 1.061 21 Q CA -0.664 55.164 55.803 0.043 0.000 0.816 21 Q CB 2.501 31.240 28.738 0.003 0.000 1.325 21 Q HN 0.898 nan 8.270 nan 0.000 0.446 22 G N 2.338 111.143 108.800 0.009 0.000 2.547 22 G HA2 -0.299 3.661 3.960 0.000 0.000 0.271 22 G HA3 -0.299 3.661 3.960 0.000 0.000 0.271 22 G C -0.097 174.800 174.900 -0.005 0.000 1.209 22 G CA 0.189 45.282 45.100 -0.011 0.000 0.959 22 G HN 0.760 nan 8.290 nan 0.000 0.563 23 D N 0.644 121.033 120.400 -0.019 0.000 2.349 23 D HA 0.180 4.820 4.640 0.000 0.000 0.224 23 D C 1.485 177.778 176.300 -0.012 0.000 1.029 23 D CA 0.538 54.525 54.000 -0.021 0.000 0.879 23 D CB -0.036 40.745 40.800 -0.032 0.000 0.906 23 D HN 0.407 nan 8.370 nan 0.000 0.528 24 V N 0.803 120.726 119.914 0.016 0.000 2.814 24 V HA 0.054 4.174 4.120 0.000 0.000 0.307 24 V C 0.887 176.972 176.094 -0.015 0.000 1.089 24 V CA 0.665 62.991 62.300 0.043 0.000 1.212 24 V CB 1.054 32.977 31.823 0.166 0.000 0.912 24 V HN 0.083 nan 8.190 nan 0.000 0.497 25 T N 3.320 117.851 114.554 -0.038 0.000 2.864 25 T HA 0.633 4.984 4.350 0.000 0.000 0.299 25 T C -1.334 173.309 174.700 -0.095 0.000 1.166 25 T CA -0.419 61.613 62.100 -0.113 0.000 1.007 25 T CB 1.828 70.651 68.868 -0.074 0.000 1.219 25 T HN 0.376 nan 8.240 nan 0.000 0.506 26 V N 4.143 123.979 119.914 -0.130 0.000 2.407 26 V HA 0.476 4.596 4.120 0.000 0.000 0.291 26 V C 0.088 176.174 176.094 -0.014 0.000 1.018 26 V CA -0.823 61.450 62.300 -0.044 0.000 0.842 26 V CB 1.216 33.004 31.823 -0.059 0.000 0.996 26 V HN 0.737 nan 8.190 nan 0.000 0.426 27 L N 3.208 124.446 121.223 0.025 0.000 2.464 27 L HA 0.237 4.577 4.340 0.000 0.000 0.264 27 L C 1.885 178.778 176.870 0.037 0.000 1.199 27 L CA -0.063 54.792 54.840 0.025 0.000 0.818 27 L CB 0.942 43.022 42.059 0.035 0.000 1.102 27 L HN 0.828 nan 8.230 nan 0.000 0.473 28 S N 0.135 115.851 115.700 0.026 0.000 2.440 28 S HA -0.182 4.288 4.470 0.000 0.000 0.238 28 S C 1.246 175.872 174.600 0.043 0.000 1.010 28 S CA 1.181 59.399 58.200 0.029 0.000 0.972 28 S CB -0.598 62.614 63.200 0.019 0.000 0.774 28 S HN 0.876 nan 8.310 nan 0.000 0.501 29 N N 1.486 120.216 118.700 0.050 0.000 2.449 29 N HA 0.147 4.887 4.740 0.000 0.000 0.191 29 N C 1.217 176.777 175.510 0.084 0.000 1.161 29 N CA 0.786 53.871 53.050 0.058 0.000 0.863 29 N CB -0.513 38.006 38.487 0.053 0.000 0.980 29 N HN 0.615 nan 8.380 nan 0.000 0.458 30 G N -0.090 108.773 108.800 0.103 0.000 2.176 30 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 30 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 30 G C -0.412 174.637 174.900 0.248 0.000 0.979 30 G CA -0.018 45.177 45.100 0.158 0.000 0.641 30 G HN 0.565 nan 8.290 nan 0.000 0.530 31 N N 0.003 118.816 118.700 0.188 0.000 2.529 31 N HA 0.501 5.241 4.740 0.000 0.000 0.278 31 N C 0.076 175.672 175.510 0.144 0.000 1.146 31 N CA -0.422 52.747 53.050 0.198 0.000 0.980 31 N CB 0.959 39.519 38.487 0.121 0.000 1.124 31 N HN 0.214 nan 8.380 nan 0.000 0.458 32 I N 1.891 122.509 120.570 0.080 0.000 2.325 32 I HA 0.039 4.209 4.170 0.000 0.000 0.291 32 I C 0.247 176.351 176.117 -0.022 0.000 1.019 32 I CA -0.114 61.161 61.300 -0.041 0.000 1.302 32 I CB 1.010 38.824 38.000 -0.310 0.000 1.401 32 I HN 0.419 nan 8.210 nan 0.000 0.485 33 Q N 6.440 126.242 119.800 0.003 0.000 2.400 33 Q HA 0.315 4.655 4.340 0.000 0.000 0.255 33 Q C 0.362 176.371 176.000 0.016 0.000 1.008 33 Q CA -0.497 55.317 55.803 0.018 0.000 0.841 33 Q CB 1.283 30.032 28.738 0.019 0.000 1.220 33 Q HN 0.746 nan 8.270 nan 0.000 0.474 34 L N 2.079 123.314 121.223 0.020 0.000 2.046 34 L HA -0.067 4.273 4.340 0.000 0.000 0.208 34 L C 1.231 178.096 176.870 -0.009 0.000 1.077 34 L CA 1.292 56.130 54.840 -0.004 0.000 0.747 34 L CB -0.389 41.643 42.059 -0.044 0.000 0.896 34 L HN 0.660 nan 8.230 nan 0.000 0.432 35 T N -3.775 110.797 114.554 0.030 0.000 2.932 35 T HA 0.294 4.644 4.350 0.000 0.000 0.289 35 T C -0.296 174.410 174.700 0.010 0.000 1.039 35 T CA -0.856 61.251 62.100 0.013 0.000 1.024 35 T CB 2.122 71.009 68.868 0.031 0.000 1.090 35 T HN -0.098 nan 8.240 nan 0.000 0.496 36 N N 1.318 120.007 118.700 -0.018 0.000 2.414 36 N HA 0.186 4.926 4.740 0.000 0.000 0.256 36 N C 0.643 176.122 175.510 -0.052 0.000 1.029 36 N CA -0.785 52.246 53.050 -0.032 0.000 0.948 36 N CB 0.683 39.147 38.487 -0.038 0.000 1.102 36 N HN 0.504 nan 8.380 nan 0.000 0.496 37 L N 2.964 124.151 121.223 -0.059 0.000 2.201 37 L HA -0.011 4.329 4.340 0.000 0.000 0.212 37 L C 1.288 178.063 176.870 -0.158 0.000 1.105 37 L CA 1.053 55.826 54.840 -0.112 0.000 0.775 37 L CB -0.446 41.560 42.059 -0.089 0.000 0.913 37 L HN 0.567 nan 8.230 nan 0.000 0.440 38 N N 0.271 118.913 118.700 -0.096 0.000 2.346 38 N HA 0.045 4.785 4.740 0.000 0.000 0.225 38 N C 0.153 175.621 175.510 -0.070 0.000 1.144 38 N CA 0.148 53.150 53.050 -0.080 0.000 0.837 38 N CB 0.469 38.933 38.487 -0.039 0.000 1.069 38 N HN 0.365 nan 8.380 nan 0.000 0.487 39 K N 0.282 120.630 120.400 -0.088 0.000 2.464 39 K HA 0.333 4.653 4.320 0.000 0.000 0.253 39 K C -0.900 175.654 176.600 -0.075 0.000 0.933 39 K CA -0.515 55.733 56.287 -0.065 0.000 0.801 39 K CB 2.171 34.640 32.500 -0.052 0.000 1.271 39 K HN -0.300 nan 8.250 nan 0.000 0.430 40 V N 3.796 123.679 119.914 -0.052 0.000 2.649 40 V HA 0.075 4.195 4.120 0.000 0.000 0.292 40 V C 0.318 176.385 176.094 -0.045 0.000 1.055 40 V CA -0.075 62.198 62.300 -0.044 0.000 1.023 40 V CB 0.720 32.530 31.823 -0.021 0.000 0.992 40 V HN 1.086 nan 8.190 nan 0.000 0.480 41 N N 1.624 120.296 118.700 -0.047 0.000 2.714 41 N HA -0.180 4.560 4.740 0.000 0.000 0.252 41 N C 0.262 175.738 175.510 -0.058 0.000 1.014 41 N CA 0.467 53.487 53.050 -0.050 0.000 0.735 41 N CB -0.343 38.120 38.487 -0.039 0.000 0.924 41 N HN 0.690 nan 8.380 nan 0.000 0.540 42 S N 0.071 115.733 115.700 -0.063 0.000 2.572 42 S HA 0.471 4.941 4.470 0.000 0.000 0.279 42 S C 0.011 174.562 174.600 -0.083 0.000 1.341 42 S CA -0.237 57.924 58.200 -0.065 0.000 1.043 42 S CB 0.987 64.151 63.200 -0.059 0.000 0.887 42 S HN 0.181 nan 8.310 nan 0.000 0.516 43 V N 2.827 122.691 119.914 -0.084 0.000 2.817 43 V HA 0.712 4.832 4.120 0.000 0.000 0.303 43 V C 0.240 176.281 176.094 -0.088 0.000 1.151 43 V CA -0.379 61.855 62.300 -0.110 0.000 0.929 43 V CB 1.867 33.619 31.823 -0.119 0.000 1.030 43 V HN 1.049 nan 8.190 nan 0.000 0.427 44 G N 4.046 112.787 108.800 -0.097 0.000 2.682 44 G HA2 0.838 4.798 3.960 0.000 0.000 0.300 44 G HA3 0.838 4.798 3.960 0.000 0.000 0.300 44 G C -1.282 173.587 174.900 -0.051 0.000 1.391 44 G CA -0.745 44.323 45.100 -0.053 0.000 0.990 44 G HN 0.597 nan 8.290 nan 0.000 0.501 45 R N -0.057 120.437 120.500 -0.010 0.000 2.799 45 R HA 0.803 5.143 4.340 0.000 0.000 0.270 45 R C -1.883 174.418 176.300 0.001 0.000 1.010 45 R CA -0.961 55.152 56.100 0.022 0.000 0.916 45 R CB 2.699 33.030 30.300 0.051 0.000 1.228 45 R HN 0.425 nan 8.270 nan 0.000 0.469 46 V N 2.586 122.484 119.914 -0.027 0.000 2.851 46 V HA 0.532 4.652 4.120 0.000 0.000 0.307 46 V C -1.535 174.451 176.094 -0.180 0.000 1.129 46 V CA -0.643 61.548 62.300 -0.182 0.000 0.932 46 V CB 2.199 33.875 31.823 -0.245 0.000 1.024 46 V HN 0.509 nan 8.190 nan 0.000 0.426 47 L N 4.989 126.080 121.223 -0.220 0.000 2.370 47 L HA 0.541 4.881 4.340 0.000 0.000 0.266 47 L C -1.075 175.752 176.870 -0.071 0.000 1.002 47 L CA -0.974 53.765 54.840 -0.167 0.000 0.818 47 L CB 1.999 43.932 42.059 -0.209 0.000 1.325 47 L HN 0.666 nan 8.230 nan 0.000 0.418 48 Y N 1.614 121.892 120.300 -0.036 0.000 2.569 48 Y HA 0.148 4.698 4.550 0.000 0.000 0.332 48 Y C 1.164 176.952 175.900 -0.187 0.000 1.120 48 Y CA 0.128 58.127 58.100 -0.170 0.000 1.416 48 Y CB 1.334 39.597 38.460 -0.327 0.000 1.210 48 Y HN 0.748 nan 8.280 nan 0.000 0.528 49 A N 6.741 129.196 122.820 -0.608 0.000 1.927 49 A HA -0.238 4.082 4.320 0.000 0.000 0.220 49 A C 1.465 178.781 177.584 -0.448 0.000 1.185 49 A CA 1.500 53.255 52.037 -0.469 0.000 0.639 49 A CB -0.610 18.147 19.000 -0.405 0.000 0.820 49 A HN 0.820 nan 8.150 nan 0.000 0.451 50 M N 2.103 121.277 119.600 -0.710 0.000 2.194 50 M HA 0.193 4.673 4.480 0.000 0.000 0.347 50 M C -2.396 173.843 176.300 -0.102 0.000 1.439 50 M CA -2.136 52.957 55.300 -0.345 0.000 1.131 50 M CB 0.789 33.228 32.600 -0.269 0.000 1.733 50 M HN 0.047 nan 8.290 nan 0.000 0.467 51 P HA 0.091 nan 4.420 nan 0.000 0.271 51 P C -1.152 176.175 177.300 0.045 0.000 1.216 51 P CA -0.198 62.887 63.100 -0.024 0.000 0.771 51 P CB 0.690 32.352 31.700 -0.064 0.000 0.864 52 V N 4.848 124.828 119.914 0.109 0.000 2.398 52 V HA 0.310 4.430 4.120 0.000 0.000 0.286 52 V C 1.054 177.218 176.094 0.116 0.000 1.026 52 V CA -0.737 61.666 62.300 0.170 0.000 0.868 52 V CB 1.219 33.234 31.823 0.320 0.000 0.982 52 V HN 0.524 nan 8.190 nan 0.000 0.443 53 R N 4.734 125.279 120.500 0.076 0.000 2.248 53 R HA 0.272 4.612 4.340 0.000 0.000 0.337 53 R C 0.902 177.254 176.300 0.086 0.000 1.085 53 R CA -0.177 55.921 56.100 -0.003 0.000 0.934 53 R CB 0.342 30.631 30.300 -0.019 0.000 1.034 53 R HN 0.886 nan 8.270 nan 0.000 0.465 54 I N 2.519 123.133 120.570 0.074 0.000 3.603 54 I HA 0.278 4.448 4.170 0.000 0.000 0.297 54 I C -0.011 176.324 176.117 0.363 0.000 1.269 54 I CA -0.431 61.025 61.300 0.261 0.000 1.361 54 I CB -0.004 38.197 38.000 0.335 0.000 1.063 54 I HN 0.396 nan 8.210 nan 0.000 0.448 55 W N 0.323 121.696 121.300 0.121 0.000 3.248 55 W HA 0.600 5.260 4.660 0.000 0.000 0.311 55 W C -1.563 175.002 176.519 0.077 0.000 1.258 55 W CA -1.174 56.231 57.345 0.101 0.000 1.191 55 W CB 0.689 30.204 29.460 0.093 0.000 1.389 55 W HN -0.212 nan 8.180 nan 0.000 0.561 56 S N 0.931 116.912 115.700 0.470 0.000 2.462 56 S HA 0.310 4.780 4.470 0.000 0.000 0.294 56 S C 1.001 175.872 174.600 0.451 0.000 1.144 56 S CA 0.172 58.554 58.200 0.305 0.000 1.088 56 S CB 1.386 64.699 63.200 0.188 0.000 1.009 56 S HN 0.542 nan 8.310 nan 0.000 0.484 57 S N 4.006 119.906 115.700 0.334 0.000 2.561 57 S HA 0.104 4.574 4.470 0.000 0.000 0.225 57 S C 1.557 176.276 174.600 0.199 0.000 0.977 57 S CA 0.357 58.774 58.200 0.362 0.000 0.926 57 S CB -0.200 63.149 63.200 0.247 0.000 0.769 57 S HN 0.817 nan 8.310 nan 0.000 0.533 58 A N 2.165 125.076 122.820 0.152 0.000 1.924 58 A HA 0.134 4.454 4.320 0.000 0.000 0.211 58 A C 2.419 180.060 177.584 0.095 0.000 1.198 58 A CA 1.348 53.446 52.037 0.102 0.000 0.657 58 A CB -0.935 18.111 19.000 0.077 0.000 0.852 58 A HN 0.659 nan 8.150 nan 0.000 0.454 59 T N -5.628 108.993 114.554 0.111 0.000 3.034 59 T HA 0.420 4.770 4.350 0.000 0.000 0.248 59 T C 1.494 176.247 174.700 0.088 0.000 1.040 59 T CA 1.276 63.430 62.100 0.090 0.000 1.107 59 T CB 0.345 69.265 68.868 0.086 0.000 0.932 59 T HN 1.690 nan 8.240 nan 0.000 0.474 60 G N 1.562 110.439 108.800 0.128 0.000 2.176 60 G HA2 -0.227 3.733 3.960 0.000 0.000 0.232 60 G HA3 -0.227 3.733 3.960 0.000 0.000 0.232 60 G C -0.100 174.854 174.900 0.091 0.000 0.986 60 G CA -0.116 45.031 45.100 0.078 0.000 0.643 60 G HN 0.692 nan 8.290 nan 0.000 0.522 61 N N -0.049 118.732 118.700 0.135 0.000 2.492 61 N HA 0.407 5.147 4.740 0.000 0.000 0.260 61 N C -0.034 175.606 175.510 0.217 0.000 1.215 61 N CA 0.244 53.378 53.050 0.139 0.000 0.923 61 N CB 1.287 39.850 38.487 0.126 0.000 1.092 61 N HN 0.132 nan 8.380 nan 0.000 0.448 62 V N 1.070 121.104 119.914 0.201 0.000 2.715 62 V HA 0.604 4.724 4.120 0.000 0.000 0.310 62 V C 0.247 176.504 176.094 0.272 0.000 1.054 62 V CA -0.924 61.549 62.300 0.289 0.000 0.928 62 V CB 1.597 33.583 31.823 0.271 0.000 1.007 62 V HN 0.754 nan 8.190 nan 0.000 0.437 63 A N 2.616 125.636 122.820 0.333 0.000 2.287 63 A HA 0.774 5.094 4.320 0.000 0.000 0.273 63 A C 0.246 178.040 177.584 0.351 0.000 1.091 63 A CA -0.233 51.986 52.037 0.304 0.000 0.817 63 A CB 0.633 19.829 19.000 0.326 0.000 1.069 63 A HN 0.767 nan 8.150 nan 0.000 0.492 64 S N -0.709 115.132 115.700 0.235 0.000 2.621 64 S HA 0.838 5.308 4.470 0.000 0.000 0.302 64 S C -0.926 173.776 174.600 0.171 0.000 1.093 64 S CA -0.277 58.003 58.200 0.133 0.000 1.017 64 S CB 1.041 64.236 63.200 -0.009 0.000 1.077 64 S HN 0.872 nan 8.310 nan 0.000 0.517 65 F N 0.272 120.261 119.950 0.065 0.000 2.645 65 F HA 0.854 5.381 4.527 0.000 0.000 0.310 65 F C -1.755 173.934 175.800 -0.185 0.000 1.102 65 F CA -1.478 56.407 58.000 -0.193 0.000 0.952 65 F CB 0.909 39.676 39.000 -0.388 0.000 1.326 65 F HN 0.396 nan 8.300 nan 0.000 0.456 66 L N 1.914 123.107 121.223 -0.050 0.000 2.406 66 L HA 0.815 5.155 4.340 0.000 0.000 0.272 66 L C -1.066 175.727 176.870 -0.128 0.000 0.980 66 L CA 0.085 54.896 54.840 -0.049 0.000 0.831 66 L CB 1.756 43.753 42.059 -0.103 0.000 1.253 66 L HN 1.034 nan 8.230 nan 0.000 0.406 67 T N 2.846 117.429 114.554 0.049 0.000 2.933 67 T HA 0.852 5.202 4.350 0.000 0.000 0.305 67 T C -1.261 173.517 174.700 0.130 0.000 1.092 67 T CA 0.023 62.175 62.100 0.087 0.000 1.008 67 T CB 1.179 70.213 68.868 0.278 0.000 1.102 67 T HN 0.911 nan 8.240 nan 0.000 0.469 68 S N 2.943 118.761 115.700 0.197 0.000 2.549 68 S HA 0.948 5.418 4.470 0.000 0.000 0.280 68 S C -1.178 173.624 174.600 0.336 0.000 1.109 68 S CA -0.838 57.395 58.200 0.056 0.000 0.905 68 S CB 1.497 64.689 63.200 -0.013 0.000 1.081 68 S HN 0.899 nan 8.310 nan 0.000 0.477 69 F N -1.418 118.643 119.950 0.186 0.000 2.713 69 F HA 0.868 5.395 4.527 0.000 0.000 0.311 69 F C -0.908 174.933 175.800 0.067 0.000 1.141 69 F CA -0.861 57.264 58.000 0.208 0.000 0.939 69 F CB 1.130 40.259 39.000 0.215 0.000 1.325 69 F HN 0.794 nan 8.300 nan 0.000 0.453 70 S N 1.279 117.167 115.700 0.314 0.000 2.532 70 S HA 0.879 5.349 4.470 0.000 0.000 0.299 70 S C -1.207 173.494 174.600 0.168 0.000 1.105 70 S CA -0.561 57.698 58.200 0.098 0.000 1.018 70 S CB 1.641 64.863 63.200 0.037 0.000 1.021 70 S HN 1.211 nan 8.310 nan 0.000 0.483 71 F N -0.341 119.634 119.950 0.041 0.000 2.664 71 F HA 0.902 5.429 4.527 0.000 0.000 0.329 71 F C -0.599 175.214 175.800 0.022 0.000 1.090 71 F CA -1.110 56.886 58.000 -0.007 0.000 0.978 71 F CB 1.231 40.193 39.000 -0.064 0.000 1.378 71 F HN 0.751 nan 8.300 nan 0.000 0.495 72 E N 1.472 121.924 120.200 0.420 0.000 2.321 72 E HA 0.478 4.828 4.350 0.000 0.000 0.278 72 E C -2.005 174.771 176.600 0.295 0.000 0.902 72 E CA -0.870 55.690 56.400 0.268 0.000 0.758 72 E CB 2.102 31.870 29.700 0.113 0.000 1.213 72 E HN 0.828 nan 8.360 nan 0.000 0.426 73 M N 3.646 123.398 119.600 0.254 0.000 2.259 73 M HA 0.410 4.890 4.480 0.000 0.000 0.304 73 M C -0.863 175.462 176.300 0.042 0.000 1.019 73 M CA -0.695 54.672 55.300 0.111 0.000 0.922 73 M CB 2.240 34.938 32.600 0.163 0.000 1.600 73 M HN 0.281 nan 8.290 nan 0.000 0.433 74 K N 1.819 122.206 120.400 -0.022 0.000 2.371 74 K HA 0.388 4.708 4.320 0.000 0.000 0.251 74 K C -1.224 175.361 176.600 -0.026 0.000 0.934 74 K CA -0.691 55.589 56.287 -0.011 0.000 0.798 74 K CB 1.793 34.293 32.500 0.001 0.000 1.204 74 K HN 0.528 nan 8.250 nan 0.000 0.427 75 D N 2.964 123.364 120.400 -0.001 0.000 2.360 75 D HA 0.282 4.922 4.640 0.000 0.000 0.242 75 D C 0.225 176.544 176.300 0.031 0.000 1.184 75 D CA 0.069 54.079 54.000 0.017 0.000 0.930 75 D CB 0.795 41.612 40.800 0.029 0.000 1.161 75 D HN 0.574 nan 8.370 nan 0.000 0.447 76 I N -3.392 117.218 120.570 0.067 0.000 2.827 76 I HA 0.381 4.551 4.170 0.000 0.000 0.298 76 I C -0.845 175.359 176.117 0.144 0.000 1.235 76 I CA -1.148 60.209 61.300 0.096 0.000 1.021 76 I CB 2.574 40.636 38.000 0.102 0.000 1.259 76 I HN 0.032 nan 8.210 nan 0.000 0.427 77 K N 3.519 123.985 120.400 0.110 0.000 2.234 77 K HA 0.356 4.676 4.320 0.000 0.000 0.282 77 K C -1.248 175.408 176.600 0.094 0.000 1.039 77 K CA -0.185 56.139 56.287 0.062 0.000 0.928 77 K CB 0.795 33.311 32.500 0.027 0.000 1.039 77 K HN 0.752 nan 8.250 nan 0.000 0.470 78 D N 4.163 124.472 120.400 -0.152 0.000 2.432 78 D HA 0.245 4.885 4.640 0.000 0.000 0.265 78 D C -1.578 174.379 176.300 -0.570 0.000 1.160 78 D CA -0.198 53.638 54.000 -0.273 0.000 0.911 78 D CB 0.418 41.042 40.800 -0.293 0.000 1.052 78 D HN 0.347 nan 8.370 nan 0.000 0.508 79 Y N 0.096 120.405 120.300 0.016 0.000 2.562 79 Y HA 0.265 4.815 4.550 0.000 0.000 0.345 79 Y C -0.103 175.816 175.900 0.032 0.000 1.045 79 Y CA -1.336 56.775 58.100 0.019 0.000 1.028 79 Y CB 1.425 39.893 38.460 0.012 0.000 1.297 79 Y HN 0.061 nan 8.280 nan 0.000 0.463 80 D N 3.505 124.024 120.400 0.200 0.000 2.425 80 D HA 0.119 4.759 4.640 0.000 0.000 0.247 80 D C -2.468 173.933 176.300 0.168 0.000 1.147 80 D CA -1.108 52.996 54.000 0.172 0.000 0.879 80 D CB 1.040 41.960 40.800 0.199 0.000 1.179 80 D HN 0.150 nan 8.370 nan 0.000 0.456 81 P HA 0.159 nan 4.420 nan 0.000 0.264 81 P C -1.015 176.380 177.300 0.158 0.000 1.537 81 P CA 0.216 63.384 63.100 0.114 0.000 1.189 81 P CB 0.259 32.011 31.700 0.087 0.000 1.687 82 A N 2.229 125.137 122.820 0.146 0.000 2.532 82 A HA 0.498 4.818 4.320 0.000 0.000 0.290 82 A C 0.333 178.063 177.584 0.244 0.000 1.143 82 A CA -0.456 51.690 52.037 0.182 0.000 0.728 82 A CB 1.237 20.276 19.000 0.063 0.000 1.317 82 A HN 0.222 nan 8.150 nan 0.000 0.414 83 D N -0.470 120.093 120.400 0.272 0.000 2.454 83 D HA 0.392 5.032 4.640 0.000 0.000 0.214 83 D C 0.737 177.169 176.300 0.220 0.000 1.088 83 D CA 1.503 55.613 54.000 0.184 0.000 0.855 83 D CB 1.161 41.996 40.800 0.058 0.000 1.025 83 D HN 1.175 nan 8.370 nan 0.000 0.502 84 G N 0.685 109.670 108.800 0.310 0.000 2.353 84 G HA2 0.056 4.016 3.960 0.000 0.000 0.424 84 G HA3 0.056 4.016 3.960 0.000 0.000 0.424 84 G C -1.527 173.392 174.900 0.033 0.000 1.320 84 G CA -0.933 44.303 45.100 0.227 0.000 0.995 84 G HN 0.039 nan 8.290 nan 0.000 0.580 85 I N 0.339 120.945 120.570 0.060 0.000 2.646 85 I HA 0.722 4.892 4.170 0.000 0.000 0.299 85 I C -0.143 176.045 176.117 0.117 0.000 1.036 85 I CA -1.015 60.285 61.300 0.000 0.000 1.074 85 I CB 2.216 40.142 38.000 -0.123 0.000 1.258 85 I HN 0.651 nan 8.210 nan 0.000 0.430 86 I N 5.202 125.819 120.570 0.078 0.000 2.499 86 I HA 0.386 4.556 4.170 0.000 0.000 0.288 86 I C -1.487 174.766 176.117 0.227 0.000 1.048 86 I CA -0.695 60.654 61.300 0.082 0.000 1.062 86 I CB 1.709 39.641 38.000 -0.114 0.000 1.238 86 I HN 0.486 nan 8.210 nan 0.000 0.426 87 F N 10.123 130.151 119.950 0.131 0.000 2.424 87 F HA 0.563 5.090 4.527 0.000 0.000 0.356 87 F C -1.160 174.655 175.800 0.024 0.000 1.110 87 F CA -0.690 57.228 58.000 -0.138 0.000 1.161 87 F CB 0.515 39.481 39.000 -0.056 0.000 1.115 87 F HN 0.330 nan 8.300 nan 0.000 0.507 88 F N 5.613 125.035 119.950 -0.881 0.000 2.620 88 F HA 0.839 5.366 4.527 0.000 0.000 0.320 88 F C -1.732 173.596 175.800 -0.787 0.000 1.069 88 F CA -2.268 55.330 58.000 -0.670 0.000 0.953 88 F CB 0.961 39.747 39.000 -0.356 0.000 1.322 88 F HN 0.234 nan 8.300 nan 0.000 0.479 89 I N 1.869 122.126 120.570 -0.523 0.000 2.498 89 I HA 0.833 5.003 4.170 0.000 0.000 0.290 89 I C -0.445 175.474 176.117 -0.330 0.000 1.032 89 I CA -0.925 59.925 61.300 -0.749 0.000 1.073 89 I CB 1.587 39.140 38.000 -0.745 0.000 1.251 89 I HN 1.056 nan 8.210 nan 0.000 0.426 90 A N 6.371 128.959 122.820 -0.387 0.000 2.581 90 A HA 0.829 5.149 4.320 0.000 0.000 0.290 90 A C -3.005 174.409 177.584 -0.282 0.000 1.119 90 A CA -1.505 50.405 52.037 -0.212 0.000 0.670 90 A CB 1.327 20.358 19.000 0.051 0.000 1.280 90 A HN 0.383 nan 8.150 nan 0.000 0.425 91 P HA 0.065 nan 4.420 nan 0.000 0.265 91 P C 0.481 177.679 177.300 -0.170 0.000 1.187 91 P CA 0.549 63.503 63.100 -0.243 0.000 0.766 91 P CB 0.372 31.933 31.700 -0.232 0.000 0.820 92 E N 1.998 122.110 120.200 -0.146 0.000 2.333 92 E HA -0.224 4.126 4.350 0.000 0.000 0.198 92 E C 0.624 177.166 176.600 -0.097 0.000 1.007 92 E CA 1.081 57.406 56.400 -0.126 0.000 0.845 92 E CB -0.520 29.114 29.700 -0.111 0.000 0.766 92 E HN 0.433 nan 8.360 nan 0.000 0.507 93 D N 1.096 121.449 120.400 -0.080 0.000 2.325 93 D HA -0.043 4.597 4.640 0.000 0.000 0.225 93 D C 0.201 176.474 176.300 -0.045 0.000 1.096 93 D CA -0.068 53.898 54.000 -0.056 0.000 0.844 93 D CB -0.157 40.619 40.800 -0.040 0.000 0.925 93 D HN -0.013 nan 8.370 nan 0.000 0.513 94 T N 0.574 115.097 114.554 -0.051 0.000 2.934 94 T HA 0.095 4.446 4.350 0.000 0.000 0.306 94 T C -0.322 174.370 174.700 -0.014 0.000 1.042 94 T CA 0.195 62.283 62.100 -0.020 0.000 1.145 94 T CB 0.451 69.331 68.868 0.021 0.000 0.982 94 T HN 0.084 nan 8.240 nan 0.000 0.544 95 Q N 3.205 122.995 119.800 -0.017 0.000 2.456 95 Q HA 0.404 4.744 4.340 0.000 0.000 0.284 95 Q C -0.196 175.774 176.000 -0.051 0.000 1.061 95 Q CA -0.821 54.966 55.803 -0.027 0.000 0.799 95 Q CB 1.915 30.637 28.738 -0.027 0.000 1.445 95 Q HN 0.734 nan 8.270 nan 0.000 0.411 96 I N 2.945 123.477 120.570 -0.064 0.000 2.826 96 I HA -0.046 4.124 4.170 0.000 0.000 0.295 96 I C -1.816 174.249 176.117 -0.087 0.000 1.213 96 I CA -0.964 60.275 61.300 -0.101 0.000 1.436 96 I CB -0.119 37.827 38.000 -0.090 0.000 1.348 96 I HN 0.186 nan 8.210 nan 0.000 0.570 97 P HA -0.041 nan 4.420 nan 0.000 0.264 97 P C -0.528 176.739 177.300 -0.055 0.000 1.179 97 P CA -0.068 62.987 63.100 -0.075 0.000 0.763 97 P CB 0.448 32.093 31.700 -0.091 0.000 0.806 98 A N 3.380 126.179 122.820 -0.036 0.000 2.511 98 A HA 0.429 4.749 4.320 0.000 0.000 0.242 98 A C 1.509 179.077 177.584 -0.027 0.000 1.069 98 A CA 0.474 52.494 52.037 -0.028 0.000 0.763 98 A CB -1.090 17.899 19.000 -0.018 0.000 1.001 98 A HN 0.915 nan 8.150 nan 0.000 0.498 99 G N 1.679 110.464 108.800 -0.026 0.000 2.179 99 G HA2 -0.200 3.760 3.960 0.000 0.000 0.257 99 G HA3 -0.200 3.760 3.960 0.000 0.000 0.257 99 G C 0.567 175.451 174.900 -0.027 0.000 1.010 99 G CA 0.740 45.827 45.100 -0.022 0.000 0.736 99 G HN 1.776 nan 8.290 nan 0.000 0.513 100 S N -0.529 115.146 115.700 -0.041 0.000 2.593 100 S HA 0.227 4.697 4.470 0.000 0.000 0.300 100 S C 1.793 176.368 174.600 -0.042 0.000 1.267 100 S CA 0.425 58.594 58.200 -0.052 0.000 1.065 100 S CB -0.036 63.117 63.200 -0.078 0.000 0.807 100 S HN 1.172 nan 8.310 nan 0.000 0.499 101 I N 2.878 123.428 120.570 -0.033 0.000 3.928 101 I HA 0.427 4.597 4.170 0.000 0.000 0.335 101 I C 1.240 177.337 176.117 -0.033 0.000 1.325 101 I CA -0.049 61.238 61.300 -0.022 0.000 1.107 101 I CB -0.937 37.063 38.000 0.001 0.000 1.014 101 I HN 0.838 nan 8.210 nan 0.000 0.400 102 G N 2.115 110.880 108.800 -0.058 0.000 2.651 102 G HA2 -0.203 3.757 3.960 0.000 0.000 0.315 102 G HA3 -0.203 3.757 3.960 0.000 0.000 0.315 102 G C 0.864 175.731 174.900 -0.055 0.000 1.258 102 G CA 0.728 45.781 45.100 -0.078 0.000 1.002 102 G HN 1.420 nan 8.290 nan 0.000 0.551 103 G N -1.062 107.705 108.800 -0.055 0.000 2.651 103 G HA2 0.095 4.055 3.960 0.000 0.000 0.315 103 G HA3 0.095 4.055 3.960 0.000 0.000 0.315 103 G C 1.920 176.821 174.900 0.002 0.000 1.258 103 G CA 2.384 47.461 45.100 -0.038 0.000 1.002 103 G HN 2.445 nan 8.290 nan 0.000 0.551 104 G N -0.383 108.481 108.800 0.108 0.000 2.679 104 G HA2 0.224 4.184 3.960 0.000 0.000 0.212 104 G HA3 0.224 4.184 3.960 0.000 0.000 0.212 104 G C 1.788 176.704 174.900 0.027 0.000 1.137 104 G CA 2.133 47.361 45.100 0.213 0.000 0.787 104 G HN 1.785 nan 8.290 nan 0.000 0.534 105 T N -1.201 113.318 114.554 -0.058 0.000 3.055 105 T HA 0.097 4.447 4.350 0.000 0.000 0.265 105 T C 1.560 176.092 174.700 -0.279 0.000 1.111 105 T CA 0.553 62.507 62.100 -0.244 0.000 1.118 105 T CB -0.244 68.524 68.868 -0.167 0.000 0.909 105 T HN 0.463 nan 8.240 nan 0.000 0.501 106 L N 0.169 121.263 121.223 -0.215 0.000 4.232 106 L HA -0.228 4.112 4.340 0.000 0.000 0.415 106 L C 1.496 178.148 176.870 -0.364 0.000 1.168 106 L CA 0.340 55.021 54.840 -0.265 0.000 0.966 106 L CB -2.375 39.523 42.059 -0.268 0.000 2.052 106 L HN 0.665 nan 8.230 nan 0.000 0.887 107 G N -1.014 107.589 108.800 -0.328 0.000 2.189 107 G HA2 -0.332 3.628 3.960 0.000 0.000 0.267 107 G HA3 -0.332 3.628 3.960 0.000 0.000 0.267 107 G C 0.562 175.163 174.900 -0.499 0.000 0.975 107 G CA 0.815 45.706 45.100 -0.350 0.000 0.644 107 G HN 1.064 nan 8.290 nan 0.000 0.537 108 V N -2.127 117.391 119.914 -0.661 0.000 3.604 108 V HA 0.645 4.765 4.120 0.000 0.000 0.277 108 V C 0.894 176.592 176.094 -0.659 0.000 1.399 108 V CA 1.166 62.907 62.300 -0.932 0.000 1.034 108 V CB 0.322 31.119 31.823 -1.710 0.000 0.824 108 V HN 1.439 nan 8.190 nan 0.000 0.439 109 S N 0.974 116.431 115.700 -0.405 0.000 2.671 109 S HA 0.662 5.132 4.470 0.000 0.000 0.299 109 S C -0.664 173.867 174.600 -0.114 0.000 1.116 109 S CA -0.145 57.955 58.200 -0.166 0.000 0.912 109 S CB 2.260 65.392 63.200 -0.113 0.000 1.130 109 S HN 0.504 nan 8.310 nan 0.000 0.501 110 D N 0.348 120.723 120.400 -0.042 0.000 2.440 110 D HA 0.277 4.917 4.640 0.000 0.000 0.269 110 D C 1.141 177.452 176.300 0.018 0.000 1.249 110 D CA -0.332 53.659 54.000 -0.014 0.000 1.055 110 D CB -0.834 39.971 40.800 0.009 0.000 1.104 110 D HN 0.427 nan 8.370 nan 0.000 0.561 111 T N -0.836 113.750 114.554 0.053 0.000 2.803 111 T HA -0.105 4.245 4.350 0.000 0.000 0.269 111 T C 1.404 176.233 174.700 0.214 0.000 1.052 111 T CA 1.053 63.224 62.100 0.119 0.000 1.136 111 T CB -0.114 68.799 68.868 0.075 0.000 0.864 111 T HN 0.318 nan 8.240 nan 0.000 0.467 112 K N 0.412 120.904 120.400 0.153 0.000 2.439 112 K HA 0.143 4.463 4.320 0.000 0.000 0.197 112 K C 1.718 178.472 176.600 0.256 0.000 1.041 112 K CA 0.737 57.138 56.287 0.191 0.000 0.970 112 K CB -0.293 32.267 32.500 0.100 0.000 0.773 112 K HN 0.504 nan 8.250 nan 0.000 0.479 113 G N 0.509 109.367 108.800 0.096 0.000 2.159 113 G HA2 -0.227 3.733 3.960 0.000 0.000 0.227 113 G HA3 -0.227 3.733 3.960 0.000 0.000 0.227 113 G C 0.170 175.037 174.900 -0.055 0.000 0.986 113 G CA 0.130 45.114 45.100 -0.193 0.000 0.651 113 G HN 0.571 nan 8.290 nan 0.000 0.523 114 A N -0.440 122.392 122.820 0.020 0.000 2.306 114 A HA 1.052 5.372 4.320 0.000 0.000 0.330 114 A C 0.654 178.305 177.584 0.113 0.000 1.146 114 A CA 0.487 52.554 52.037 0.050 0.000 0.827 114 A CB 1.711 20.724 19.000 0.022 0.000 1.178 114 A HN 2.039 nan 8.150 nan 0.000 0.490 115 G N -0.773 108.138 108.800 0.184 0.000 2.506 115 G HA2 0.457 4.417 3.960 0.000 0.000 0.292 115 G HA3 0.457 4.417 3.960 0.000 0.000 0.292 115 G C -1.583 173.484 174.900 0.279 0.000 1.425 115 G CA -0.683 44.591 45.100 0.290 0.000 0.788 115 G HN 0.972 nan 8.290 nan 0.000 0.490 116 H N -0.029 119.164 119.070 0.206 0.000 2.724 116 H HA 0.612 5.168 4.556 0.000 0.000 0.278 116 H C -0.668 174.787 175.328 0.212 0.000 1.159 116 H CA -0.775 55.325 56.048 0.088 0.000 1.254 116 H CB 0.103 29.896 29.762 0.052 0.000 1.412 116 H HN 0.566 nan 8.280 nan 0.000 0.488 117 F N 1.788 121.818 119.950 0.133 0.000 2.799 117 F HA 0.471 4.998 4.527 0.000 0.000 0.316 117 F C -2.541 173.265 175.800 0.011 0.000 1.155 117 F CA -1.107 56.904 58.000 0.018 0.000 0.916 117 F CB 0.516 39.514 39.000 -0.004 0.000 1.294 117 F HN 0.015 nan 8.300 nan 0.000 0.447 118 V N 1.239 121.165 119.914 0.019 0.000 2.638 118 V HA 0.963 5.083 4.120 0.000 0.000 0.306 118 V C -0.085 176.080 176.094 0.119 0.000 1.052 118 V CA 0.076 62.346 62.300 -0.050 0.000 0.885 118 V CB 1.271 33.061 31.823 -0.056 0.000 0.999 118 V HN 1.420 nan 8.190 nan 0.000 0.424 119 G N 2.535 111.427 108.800 0.153 0.000 2.600 119 G HA2 0.623 4.583 3.960 0.000 0.000 0.293 119 G HA3 0.623 4.583 3.960 0.000 0.000 0.293 119 G C -2.022 172.962 174.900 0.141 0.000 1.408 119 G CA -0.510 44.687 45.100 0.161 0.000 0.782 119 G HN 0.516 nan 8.290 nan 0.000 0.482 120 V N 1.326 121.332 119.914 0.153 0.000 2.376 120 V HA 0.414 4.534 4.120 0.000 0.000 0.287 120 V C -0.077 175.822 176.094 -0.325 0.000 1.015 120 V CA -0.677 61.621 62.300 -0.005 0.000 0.834 120 V CB 0.863 32.793 31.823 0.178 0.000 1.001 120 V HN 0.913 nan 8.190 nan 0.000 0.428 121 E N 4.104 124.059 120.200 -0.408 0.000 2.248 121 E HA 0.647 4.997 4.350 0.000 0.000 0.272 121 E C -1.504 174.595 176.600 -0.835 0.000 1.008 121 E CA -0.681 55.441 56.400 -0.464 0.000 0.856 121 E CB 1.525 31.115 29.700 -0.183 0.000 1.120 121 E HN 0.417 nan 8.360 nan 0.000 0.397 122 F N 1.416 121.307 119.950 -0.099 0.000 2.451 122 F HA 0.232 4.759 4.527 0.000 0.000 0.367 122 F C -0.238 175.562 175.800 -0.000 0.000 1.100 122 F CA -0.977 56.933 58.000 -0.150 0.000 1.171 122 F CB 0.989 39.819 39.000 -0.283 0.000 1.405 122 F HN 0.426 nan 8.300 nan 0.000 0.482 123 D N 1.548 121.925 120.400 -0.038 0.000 2.277 123 D HA 0.130 4.770 4.640 0.000 0.000 0.249 123 D C 0.908 177.264 176.300 0.093 0.000 1.134 123 D CA 0.277 54.226 54.000 -0.085 0.000 0.863 123 D CB 1.573 42.059 40.800 -0.523 0.000 1.143 123 D HN 0.543 nan 8.370 nan 0.000 0.458 124 T N 1.080 115.765 114.554 0.217 0.000 3.182 124 T HA 0.181 4.531 4.350 0.000 0.000 0.277 124 T C -0.216 174.658 174.700 0.290 0.000 1.013 124 T CA -0.482 61.767 62.100 0.249 0.000 0.900 124 T CB -0.313 68.700 68.868 0.241 0.000 1.098 124 T HN 0.336 nan 8.240 nan 0.000 0.543 125 Y N 0.638 121.044 120.300 0.176 0.000 2.482 125 Y HA 0.564 5.114 4.550 0.000 0.000 0.334 125 Y C -0.899 175.126 175.900 0.209 0.000 1.091 125 Y CA -1.186 57.014 58.100 0.166 0.000 1.027 125 Y CB 2.171 40.714 38.460 0.138 0.000 1.306 125 Y HN 0.035 nan 8.280 nan 0.000 0.446 126 S N 4.661 120.137 115.700 -0.373 0.000 2.411 126 S HA 0.327 4.797 4.470 0.000 0.000 0.304 126 S C -1.056 173.539 174.600 -0.009 0.000 1.098 126 S CA -0.426 57.706 58.200 -0.113 0.000 1.068 126 S CB -0.853 62.247 63.200 -0.166 0.000 1.032 126 S HN 0.639 nan 8.310 nan 0.000 0.511 127 N N 2.583 121.429 118.700 0.244 0.000 2.420 127 N HA 0.172 4.912 4.740 0.000 0.000 0.249 127 N C 1.065 176.623 175.510 0.080 0.000 1.033 127 N CA -0.276 52.914 53.050 0.234 0.000 0.944 127 N CB 1.538 40.215 38.487 0.317 0.000 1.113 127 N HN 0.593 nan 8.380 nan 0.000 0.502 128 S N 1.700 117.408 115.700 0.013 0.000 2.428 128 S HA -0.174 4.296 4.470 0.000 0.000 0.230 128 S C 1.481 176.042 174.600 -0.066 0.000 1.014 128 S CA 0.543 58.732 58.200 -0.018 0.000 0.957 128 S CB -0.179 63.009 63.200 -0.020 0.000 0.784 128 S HN 0.687 nan 8.310 nan 0.000 0.499 129 E N 0.555 120.641 120.200 -0.189 0.000 2.338 129 E HA -0.176 4.174 4.350 0.000 0.000 0.197 129 E C 0.361 176.796 176.600 -0.275 0.000 1.007 129 E CA 0.946 57.164 56.400 -0.303 0.000 0.849 129 E CB -0.499 28.895 29.700 -0.510 0.000 0.774 129 E HN 0.746 nan 8.360 nan 0.000 0.506 130 Y N 0.806 121.140 120.300 0.056 0.000 2.584 130 Y HA 0.307 4.857 4.550 0.000 0.000 0.254 130 Y C 0.161 176.088 175.900 0.045 0.000 1.177 130 Y CA -1.129 57.004 58.100 0.055 0.000 1.216 130 Y CB -0.084 38.422 38.460 0.077 0.000 1.172 130 Y HN -0.074 nan 8.280 nan 0.000 0.529 131 N N 1.216 119.989 118.700 0.122 0.000 2.735 131 N HA -0.198 4.542 4.740 0.000 0.000 0.248 131 N C -1.000 174.538 175.510 0.046 0.000 1.083 131 N CA 0.958 54.048 53.050 0.067 0.000 0.703 131 N CB -0.746 37.777 38.487 0.061 0.000 1.005 131 N HN 0.386 nan 8.380 nan 0.000 0.550 132 D N 0.643 121.079 120.400 0.060 0.000 2.362 132 D HA 0.239 4.879 4.640 0.000 0.000 0.242 132 D C -1.584 174.634 176.300 -0.137 0.000 1.132 132 D CA -0.600 53.382 54.000 -0.029 0.000 0.907 132 D CB 0.570 41.423 40.800 0.088 0.000 1.195 132 D HN 0.127 nan 8.370 nan 0.000 0.429 133 P HA 0.107 nan 4.420 nan 0.000 0.275 133 P C -1.818 175.399 177.300 -0.138 0.000 1.270 133 P CA -0.744 62.221 63.100 -0.224 0.000 0.791 133 P CB 0.118 31.635 31.700 -0.305 0.000 1.089 134 P HA -0.040 nan 4.420 nan 0.000 0.221 134 P C 0.425 177.722 177.300 -0.005 0.000 1.155 134 P CA 1.284 64.361 63.100 -0.039 0.000 0.812 134 P CB -0.083 31.602 31.700 -0.026 0.000 0.801 135 T N -2.605 111.974 114.554 0.042 0.000 2.910 135 T HA 0.319 4.669 4.350 0.000 0.000 0.279 135 T C -0.010 174.848 174.700 0.264 0.000 0.989 135 T CA -0.753 61.409 62.100 0.104 0.000 0.968 135 T CB 0.480 69.403 68.868 0.092 0.000 1.135 135 T HN -0.246 nan 8.240 nan 0.000 0.562 136 D N 2.009 122.556 120.400 0.246 0.000 2.449 136 D HA 0.251 4.891 4.640 0.000 0.000 0.236 136 D C 0.302 176.906 176.300 0.507 0.000 1.149 136 D CA 0.714 54.917 54.000 0.339 0.000 0.878 136 D CB 0.160 41.065 40.800 0.174 0.000 1.198 136 D HN 0.811 nan 8.370 nan 0.000 0.446 137 H N -2.162 117.147 119.070 0.398 0.000 3.014 137 H HA 0.522 5.078 4.556 0.000 0.000 0.337 137 H C -1.484 174.013 175.328 0.281 0.000 1.320 137 H CA -0.995 55.267 56.048 0.356 0.000 1.128 137 H CB 0.088 29.970 29.762 0.200 0.000 1.862 137 H HN 0.055 nan 8.280 nan 0.000 0.536 138 V N 0.710 120.715 119.914 0.152 0.000 2.513 138 V HA 0.697 4.817 4.120 0.000 0.000 0.299 138 V C 0.570 176.655 176.094 -0.016 0.000 1.035 138 V CA 0.050 62.273 62.300 -0.129 0.000 0.889 138 V CB 1.390 33.090 31.823 -0.204 0.000 0.988 138 V HN 1.058 nan 8.190 nan 0.000 0.440 139 G N 3.881 112.624 108.800 -0.095 0.000 2.619 139 G HA2 0.684 4.644 3.960 0.000 0.000 0.296 139 G HA3 0.684 4.644 3.960 0.000 0.000 0.296 139 G C -1.339 173.548 174.900 -0.022 0.000 1.334 139 G CA -0.665 44.445 45.100 0.017 0.000 0.934 139 G HN 0.412 nan 8.290 nan 0.000 0.476 140 I N 1.840 122.426 120.570 0.027 0.000 2.304 140 I HA 0.305 4.475 4.170 0.000 0.000 0.291 140 I C -0.912 175.224 176.117 0.032 0.000 1.018 140 I CA -0.800 60.524 61.300 0.040 0.000 1.260 140 I CB 1.107 39.141 38.000 0.057 0.000 1.390 140 I HN 0.262 nan 8.210 nan 0.000 0.475 141 D N 6.024 126.444 120.400 0.034 0.000 2.278 141 D HA 0.444 5.084 4.640 0.000 0.000 0.245 141 D C -0.398 175.820 176.300 -0.136 0.000 1.052 141 D CA -0.209 53.788 54.000 -0.003 0.000 0.834 141 D CB 2.755 43.635 40.800 0.133 0.000 1.194 141 D HN 0.084 nan 8.370 nan 0.000 0.481 142 V N 3.870 123.654 119.914 -0.216 0.000 2.357 142 V HA 0.215 4.335 4.120 0.000 0.000 0.281 142 V C 0.071 175.915 176.094 -0.416 0.000 1.015 142 V CA -0.874 61.254 62.300 -0.286 0.000 0.827 142 V CB 0.714 32.454 31.823 -0.138 0.000 1.018 142 V HN 0.560 nan 8.190 nan 0.000 0.432 143 N N 1.876 120.106 118.700 -0.782 0.000 2.714 143 N HA -0.185 4.555 4.740 0.000 0.000 0.250 143 N C -0.003 175.233 175.510 -0.457 0.000 1.117 143 N CA 1.603 54.232 53.050 -0.701 0.000 0.719 143 N CB -0.676 37.625 38.487 -0.310 0.000 1.081 143 N HN 0.854 nan 8.380 nan 0.000 0.557 144 S N -1.682 113.747 115.700 -0.451 0.000 2.580 144 S HA 0.357 4.827 4.470 0.000 0.000 0.281 144 S C 0.551 175.186 174.600 0.059 0.000 1.129 144 S CA -0.207 57.955 58.200 -0.065 0.000 0.862 144 S CB 0.975 64.136 63.200 -0.066 0.000 1.090 144 S HN 0.278 nan 8.310 nan 0.000 0.451 145 V N 0.069 119.997 119.914 0.024 0.000 3.573 145 V HA 0.337 4.457 4.120 0.000 0.000 0.270 145 V C 0.652 176.751 176.094 0.009 0.000 1.221 145 V CA 0.948 63.225 62.300 -0.040 0.000 1.163 145 V CB -0.473 31.155 31.823 -0.325 0.000 0.847 145 V HN 0.762 nan 8.190 nan 0.000 0.468 146 D N 2.192 122.612 120.400 0.033 0.000 2.494 146 D HA 0.195 4.835 4.640 0.000 0.000 0.217 146 D C 0.189 176.520 176.300 0.052 0.000 1.153 146 D CA 0.224 54.276 54.000 0.087 0.000 0.954 146 D CB 0.549 41.405 40.800 0.093 0.000 1.034 146 D HN 0.433 nan 8.370 nan 0.000 0.518 147 S N 1.542 117.284 115.700 0.069 0.000 2.561 147 S HA -0.039 4.431 4.470 0.000 0.000 0.294 147 S C 1.908 176.529 174.600 0.034 0.000 1.294 147 S CA -0.676 57.557 58.200 0.055 0.000 1.055 147 S CB 1.574 64.828 63.200 0.091 0.000 0.819 147 S HN 0.337 nan 8.310 nan 0.000 0.503 148 V N 2.398 122.324 119.914 0.020 0.000 2.515 148 V HA 0.008 4.128 4.120 0.000 0.000 0.250 148 V C 1.022 177.131 176.094 0.026 0.000 1.058 148 V CA 1.550 63.858 62.300 0.014 0.000 1.064 148 V CB -0.548 31.280 31.823 0.007 0.000 0.675 148 V HN 0.798 nan 8.190 nan 0.000 0.461 149 K N -0.412 120.010 120.400 0.038 0.000 2.568 149 K HA 0.459 4.779 4.320 0.000 0.000 0.273 149 K C -1.098 175.540 176.600 0.064 0.000 0.951 149 K CA -0.136 56.178 56.287 0.044 0.000 0.854 149 K CB 2.407 34.932 32.500 0.042 0.000 1.424 149 K HN 0.228 nan 8.250 nan 0.000 0.427 150 T N -1.701 112.896 114.554 0.072 0.000 2.838 150 T HA 0.681 5.031 4.350 0.000 0.000 0.292 150 T C -1.398 173.370 174.700 0.113 0.000 1.113 150 T CA -0.763 61.406 62.100 0.116 0.000 1.008 150 T CB 1.726 70.668 68.868 0.123 0.000 1.259 150 T HN 0.329 nan 8.240 nan 0.000 0.520 151 V N 1.335 121.346 119.914 0.162 0.000 2.851 151 V HA 0.618 4.738 4.120 0.000 0.000 0.307 151 V C -2.928 173.311 176.094 0.241 0.000 1.129 151 V CA -2.322 60.074 62.300 0.159 0.000 0.932 151 V CB 2.402 34.304 31.823 0.133 0.000 1.024 151 V HN 0.879 nan 8.190 nan 0.000 0.426 152 P HA 0.220 nan 4.420 nan 0.000 0.268 152 P C -1.590 175.933 177.300 0.373 0.000 1.204 152 P CA 0.521 63.775 63.100 0.256 0.000 0.768 152 P CB 0.279 32.077 31.700 0.164 0.000 0.842 153 W N 3.411 124.806 121.300 0.159 0.000 3.042 153 W HA 0.511 5.171 4.660 0.000 0.000 0.342 153 W C -1.741 174.862 176.519 0.140 0.000 1.240 153 W CA -0.541 56.897 57.345 0.154 0.000 1.166 153 W CB 1.411 30.988 29.460 0.196 0.000 1.469 153 W HN 0.166 nan 8.180 nan 0.000 0.579 154 N N 1.830 120.111 118.700 -0.697 0.000 2.461 154 N HA 0.349 5.089 4.740 0.000 0.000 0.284 154 N C -1.799 173.047 175.510 -1.107 0.000 1.049 154 N CA -0.274 52.401 53.050 -0.625 0.000 0.889 154 N CB 2.041 40.332 38.487 -0.328 0.000 1.365 154 N HN 0.294 nan 8.380 nan 0.000 0.499 155 S N 2.890 118.104 115.700 -0.811 0.000 2.422 155 S HA 0.316 4.786 4.470 0.000 0.000 0.283 155 S C -0.496 173.931 174.600 -0.289 0.000 1.163 155 S CA -0.533 57.278 58.200 -0.647 0.000 1.054 155 S CB -0.116 62.960 63.200 -0.207 0.000 0.967 155 S HN 0.360 nan 8.310 nan 0.000 0.499 156 V N 5.537 125.310 119.914 -0.234 0.000 2.406 156 V HA 0.280 4.400 4.120 0.000 0.000 0.272 156 V C 0.768 176.833 176.094 -0.048 0.000 1.043 156 V CA -0.618 61.610 62.300 -0.119 0.000 0.915 156 V CB 1.252 33.011 31.823 -0.106 0.000 0.988 156 V HN 0.893 nan 8.190 nan 0.000 0.466 157 S N 4.323 120.005 115.700 -0.029 0.000 2.544 157 S HA 0.356 4.826 4.470 0.000 0.000 0.290 157 S C 1.370 175.969 174.600 -0.001 0.000 1.276 157 S CA 0.725 58.922 58.200 -0.005 0.000 1.075 157 S CB -0.051 63.147 63.200 -0.003 0.000 0.849 157 S HN 1.885 nan 8.310 nan 0.000 0.494 158 G N 2.873 111.680 108.800 0.012 0.000 2.155 158 G HA2 -0.135 3.825 3.960 0.000 0.000 0.257 158 G HA3 -0.135 3.825 3.960 0.000 0.000 0.257 158 G C 0.152 175.055 174.900 0.005 0.000 0.983 158 G CA 0.187 45.294 45.100 0.011 0.000 0.676 158 G HN 1.384 nan 8.290 nan 0.000 0.528 159 A N -0.307 122.513 122.820 0.001 0.000 2.301 159 A HA 0.771 5.091 4.320 0.000 0.000 0.312 159 A C 0.374 177.934 177.584 -0.040 0.000 1.182 159 A CA -0.208 51.817 52.037 -0.021 0.000 0.826 159 A CB 1.547 20.526 19.000 -0.034 0.000 1.134 159 A HN 1.051 nan 8.150 nan 0.000 0.501 160 V N 3.233 123.113 119.914 -0.058 0.000 2.530 160 V HA 0.314 4.434 4.120 0.000 0.000 0.282 160 V C 0.041 176.023 176.094 -0.185 0.000 1.048 160 V CA -0.046 62.193 62.300 -0.101 0.000 0.997 160 V CB 1.121 32.908 31.823 -0.059 0.000 0.987 160 V HN 0.610 nan 8.190 nan 0.000 0.477 161 V N 5.630 125.308 119.914 -0.392 0.000 2.555 161 V HA 0.502 4.622 4.120 0.000 0.000 0.302 161 V C -0.132 175.670 176.094 -0.486 0.000 1.038 161 V CA -1.031 60.969 62.300 -0.499 0.000 0.887 161 V CB 2.021 33.308 31.823 -0.893 0.000 0.991 161 V HN 0.807 nan 8.190 nan 0.000 0.434 162 K N 2.770 122.989 120.400 -0.302 0.000 2.292 162 K HA 0.805 5.125 4.320 0.000 0.000 0.257 162 K C -1.452 174.968 176.600 -0.300 0.000 0.940 162 K CA -0.620 55.513 56.287 -0.258 0.000 0.811 162 K CB 2.356 34.767 32.500 -0.148 0.000 1.120 162 K HN 0.461 nan 8.250 nan 0.000 0.428 163 V N 1.716 121.350 119.914 -0.467 0.000 2.604 163 V HA 0.427 4.547 4.120 0.000 0.000 0.305 163 V C -0.481 175.283 176.094 -0.550 0.000 1.043 163 V CA -0.800 61.159 62.300 -0.569 0.000 0.888 163 V CB 2.057 33.297 31.823 -0.970 0.000 0.995 163 V HN 0.763 nan 8.190 nan 0.000 0.429 164 T N 3.490 117.874 114.554 -0.283 0.000 2.841 164 T HA 0.655 5.006 4.350 0.000 0.000 0.285 164 T C -0.672 173.993 174.700 -0.058 0.000 0.991 164 T CA -0.402 61.602 62.100 -0.159 0.000 0.966 164 T CB 1.677 70.493 68.868 -0.087 0.000 0.962 164 T HN 0.401 nan 8.240 nan 0.000 0.438 165 V N 4.786 124.714 119.914 0.024 0.000 2.540 165 V HA 0.583 4.703 4.120 0.000 0.000 0.302 165 V C -0.481 175.707 176.094 0.158 0.000 1.035 165 V CA -0.819 61.578 62.300 0.162 0.000 0.873 165 V CB 1.791 33.826 31.823 0.354 0.000 0.992 165 V HN 0.803 nan 8.190 nan 0.000 0.428 166 I N 4.513 125.130 120.570 0.079 0.000 2.436 166 I HA 0.427 4.597 4.170 0.000 0.000 0.289 166 I C -1.495 174.541 176.117 -0.135 0.000 1.010 166 I CA -0.761 60.513 61.300 -0.043 0.000 1.098 166 I CB 1.965 39.929 38.000 -0.060 0.000 1.266 166 I HN 0.629 nan 8.210 nan 0.000 0.434 167 Y N 5.394 125.353 120.300 -0.567 0.000 2.328 167 Y HA 0.365 4.915 4.550 0.000 0.000 0.333 167 Y C -0.770 174.906 175.900 -0.374 0.000 0.958 167 Y CA -0.982 56.758 58.100 -0.601 0.000 1.167 167 Y CB 1.362 39.085 38.460 -1.228 0.000 1.151 167 Y HN 0.532 nan 8.280 nan 0.000 0.470 168 D N 3.182 123.103 120.400 -0.798 0.000 2.427 168 D HA 0.185 4.825 4.640 0.000 0.000 0.226 168 D C 0.731 176.590 176.300 -0.735 0.000 1.076 168 D CA 0.018 53.687 54.000 -0.552 0.000 0.849 168 D CB 1.216 41.817 40.800 -0.330 0.000 1.052 168 D HN 0.554 nan 8.370 nan 0.000 0.515 169 S N 1.779 117.193 115.700 -0.476 0.000 2.399 169 S HA -0.190 4.280 4.470 0.000 0.000 0.231 169 S C 1.798 176.309 174.600 -0.147 0.000 1.022 169 S CA 0.875 58.933 58.200 -0.238 0.000 0.983 169 S CB -0.196 63.038 63.200 0.056 0.000 0.803 169 S HN 0.354 nan 8.310 nan 0.000 0.480 170 S N 1.905 117.525 115.700 -0.133 0.000 2.382 170 S HA -0.068 4.402 4.470 0.000 0.000 0.228 170 S C 2.158 176.701 174.600 -0.095 0.000 1.027 170 S CA 1.648 59.797 58.200 -0.085 0.000 0.991 170 S CB -0.707 62.451 63.200 -0.070 0.000 0.823 170 S HN 0.948 nan 8.310 nan 0.000 0.469 171 T N -1.305 113.164 114.554 -0.142 0.000 3.060 171 T HA 0.287 4.637 4.350 0.000 0.000 0.249 171 T C 0.408 175.028 174.700 -0.133 0.000 1.079 171 T CA -0.097 61.932 62.100 -0.118 0.000 1.013 171 T CB -0.338 68.460 68.868 -0.116 0.000 0.975 171 T HN 0.309 nan 8.240 nan 0.000 0.518 172 K N 1.252 121.523 120.400 -0.216 0.000 3.069 172 K HA -0.130 4.190 4.320 0.000 0.000 0.267 172 K C -0.669 175.844 176.600 -0.145 0.000 1.082 172 K CA 0.707 56.893 56.287 -0.168 0.000 0.782 172 K CB -2.378 30.141 32.500 0.032 0.000 1.230 172 K HN 0.476 nan 8.250 nan 0.000 0.488 173 T N 1.078 115.444 114.554 -0.313 0.000 2.837 173 T HA 0.455 4.805 4.350 0.000 0.000 0.285 173 T C -0.345 174.292 174.700 -0.106 0.000 0.984 173 T CA -0.698 61.317 62.100 -0.142 0.000 1.049 173 T CB 1.412 70.207 68.868 -0.121 0.000 0.947 173 T HN 0.179 nan 8.240 nan 0.000 0.472 174 L N 3.556 124.854 121.223 0.125 0.000 2.294 174 L HA 0.536 4.876 4.340 0.000 0.000 0.283 174 L C -0.480 176.467 176.870 0.129 0.000 1.015 174 L CA -0.014 54.966 54.840 0.233 0.000 0.831 174 L CB 0.993 43.250 42.059 0.330 0.000 1.217 174 L HN 0.554 nan 8.230 nan 0.000 0.420 175 S N 3.805 119.558 115.700 0.088 0.000 2.451 175 S HA 0.792 5.262 4.470 0.000 0.000 0.301 175 S C -0.576 174.082 174.600 0.096 0.000 1.116 175 S CA -0.613 57.627 58.200 0.067 0.000 1.093 175 S CB 1.755 64.967 63.200 0.019 0.000 1.017 175 S HN 0.373 nan 8.310 nan 0.000 0.482 176 V N 1.702 121.673 119.914 0.095 0.000 2.769 176 V HA 0.918 5.038 4.120 0.000 0.000 0.312 176 V C -0.250 175.883 176.094 0.064 0.000 1.061 176 V CA -0.791 61.571 62.300 0.105 0.000 0.931 176 V CB 1.764 33.670 31.823 0.139 0.000 1.010 176 V HN 0.991 nan 8.190 nan 0.000 0.433 177 A N 3.387 126.230 122.820 0.039 0.000 2.375 177 A HA 0.829 5.149 4.320 0.000 0.000 0.295 177 A C -1.226 176.354 177.584 -0.005 0.000 1.066 177 A CA -0.469 51.579 52.037 0.019 0.000 0.722 177 A CB 1.672 20.672 19.000 0.000 0.000 1.206 177 A HN 0.676 nan 8.150 nan 0.000 0.435 178 V N 2.031 121.956 119.914 0.019 0.000 2.448 178 V HA 0.510 4.630 4.120 0.000 0.000 0.295 178 V C 0.110 176.240 176.094 0.059 0.000 1.025 178 V CA -0.383 61.921 62.300 0.007 0.000 0.859 178 V CB 1.799 33.611 31.823 -0.019 0.000 0.988 178 V HN 0.850 nan 8.190 nan 0.000 0.431 179 T N 5.262 119.824 114.554 0.013 0.000 2.781 179 T HA 0.295 4.645 4.350 0.000 0.000 0.305 179 T C 0.486 175.223 174.700 0.060 0.000 1.001 179 T CA -0.348 61.770 62.100 0.030 0.000 0.950 179 T CB -0.073 68.782 68.868 -0.021 0.000 0.955 179 T HN 0.623 nan 8.240 nan 0.000 0.471 180 N N 2.305 121.082 118.700 0.128 0.000 2.267 180 N HA 0.009 4.749 4.740 0.000 0.000 0.266 180 N C 1.199 176.728 175.510 0.032 0.000 1.295 180 N CA -0.196 52.928 53.050 0.123 0.000 0.914 180 N CB 0.434 38.997 38.487 0.126 0.000 1.083 180 N HN 0.556 nan 8.380 nan 0.000 0.507 181 D N -0.647 119.754 120.400 0.003 0.000 2.201 181 D HA -0.033 4.607 4.640 0.000 0.000 0.209 181 D C 1.319 177.613 176.300 -0.010 0.000 0.961 181 D CA 0.733 54.723 54.000 -0.017 0.000 0.861 181 D CB -0.105 40.673 40.800 -0.036 0.000 0.997 181 D HN 0.634 nan 8.370 nan 0.000 0.486 182 N N -1.235 117.462 118.700 -0.006 0.000 2.571 182 N HA -0.000 4.740 4.740 0.000 0.000 0.189 182 N C 1.271 176.785 175.510 0.008 0.000 1.154 182 N CA 0.718 53.767 53.050 -0.001 0.000 0.907 182 N CB 0.337 38.824 38.487 -0.001 0.000 0.977 182 N HN 0.222 nan 8.380 nan 0.000 0.449 183 G N 0.259 109.066 108.800 0.013 0.000 2.194 183 G HA2 -0.237 3.723 3.960 0.000 0.000 0.236 183 G HA3 -0.237 3.723 3.960 0.000 0.000 0.236 183 G C -0.667 174.249 174.900 0.026 0.000 0.987 183 G CA 0.107 45.215 45.100 0.014 0.000 0.635 183 G HN 0.466 nan 8.290 nan 0.000 0.520 184 D N 0.848 121.272 120.400 0.039 0.000 2.341 184 D HA 0.558 5.198 4.640 0.000 0.000 0.245 184 D C 1.155 177.502 176.300 0.079 0.000 1.106 184 D CA 0.168 54.201 54.000 0.055 0.000 0.905 184 D CB 1.120 41.957 40.800 0.062 0.000 1.202 184 D HN 0.725 nan 8.370 nan 0.000 0.426 185 I N -2.160 118.455 120.570 0.075 0.000 2.577 185 I HA 0.611 4.781 4.170 0.000 0.000 0.305 185 I C -0.449 175.735 176.117 0.113 0.000 0.986 185 I CA -0.580 60.770 61.300 0.084 0.000 1.189 185 I CB 1.939 39.969 38.000 0.051 0.000 1.355 185 I HN -0.001 nan 8.210 nan 0.000 0.476 186 T N 2.909 117.542 114.554 0.132 0.000 2.881 186 T HA 0.511 4.861 4.350 0.000 0.000 0.291 186 T C -0.153 174.602 174.700 0.093 0.000 0.990 186 T CA -0.597 61.591 62.100 0.147 0.000 0.976 186 T CB 1.507 70.526 68.868 0.251 0.000 0.970 186 T HN 0.908 nan 8.240 nan 0.000 0.438 187 T N 0.885 115.487 114.554 0.080 0.000 2.942 187 T HA 0.877 5.227 4.350 0.000 0.000 0.289 187 T C -0.521 174.217 174.700 0.064 0.000 1.044 187 T CA -0.967 61.170 62.100 0.062 0.000 1.023 187 T CB 1.688 70.585 68.868 0.048 0.000 1.123 187 T HN 0.642 nan 8.240 nan 0.000 0.512 188 I N 0.422 121.027 120.570 0.059 0.000 2.731 188 I HA 0.619 4.789 4.170 0.000 0.000 0.289 188 I C -1.678 174.475 176.117 0.060 0.000 1.399 188 I CA -0.703 60.632 61.300 0.059 0.000 1.048 188 I CB 1.420 39.454 38.000 0.057 0.000 1.345 188 I HN 1.163 nan 8.210 nan 0.000 0.425 189 A N 5.488 128.340 122.820 0.053 0.000 2.435 189 A HA 0.907 5.227 4.320 0.000 0.000 0.304 189 A C -1.384 176.231 177.584 0.053 0.000 1.064 189 A CA -0.447 51.622 52.037 0.054 0.000 0.727 189 A CB 2.056 21.077 19.000 0.035 0.000 1.284 189 A HN 0.608 nan 8.150 nan 0.000 0.415 190 Q N 0.600 120.438 119.800 0.064 0.000 2.353 190 Q HA 0.519 4.859 4.340 0.000 0.000 0.275 190 Q C -1.979 174.064 176.000 0.072 0.000 1.029 190 Q CA -0.423 55.416 55.803 0.060 0.000 0.848 190 Q CB 2.049 30.825 28.738 0.064 0.000 1.390 190 Q HN 0.712 nan 8.270 nan 0.000 0.401 191 V N 3.555 123.501 119.914 0.053 0.000 2.488 191 V HA 0.560 4.680 4.120 0.000 0.000 0.277 191 V C -0.533 175.612 176.094 0.086 0.000 1.046 191 V CA -0.149 62.187 62.300 0.059 0.000 0.986 191 V CB 1.110 32.950 31.823 0.028 0.000 0.989 191 V HN 0.607 nan 8.190 nan 0.000 0.475 192 V N 4.112 124.117 119.914 0.150 0.000 2.612 192 V HA 0.323 4.443 4.120 0.000 0.000 0.301 192 V C -0.409 175.796 176.094 0.185 0.000 1.059 192 V CA -0.796 61.586 62.300 0.136 0.000 0.886 192 V CB 2.050 33.950 31.823 0.128 0.000 1.007 192 V HN 0.805 nan 8.190 nan 0.000 0.426 193 D N 4.321 124.783 120.400 0.102 0.000 2.483 193 D HA 0.264 4.904 4.640 0.000 0.000 0.220 193 D C 1.191 177.530 176.300 0.064 0.000 1.173 193 D CA 0.012 54.068 54.000 0.093 0.000 0.964 193 D CB 0.936 41.751 40.800 0.025 0.000 1.046 193 D HN 0.499 nan 8.370 nan 0.000 0.517 194 L N 2.819 124.096 121.223 0.091 0.000 2.012 194 L HA -0.198 4.142 4.340 0.000 0.000 0.210 194 L C 2.486 179.399 176.870 0.072 0.000 1.073 194 L CA 1.109 55.973 54.840 0.040 0.000 0.748 194 L CB -0.338 41.697 42.059 -0.039 0.000 0.891 194 L HN 0.337 nan 8.230 nan 0.000 0.431 195 K N 0.308 120.704 120.400 -0.008 0.000 2.152 195 K HA -0.192 4.128 4.320 0.000 0.000 0.206 195 K C 2.021 178.456 176.600 -0.276 0.000 1.048 195 K CA 1.376 57.452 56.287 -0.352 0.000 0.933 195 K CB -0.029 32.099 32.500 -0.620 0.000 0.721 195 K HN 0.313 nan 8.250 nan 0.000 0.447 196 A N 0.603 123.343 122.820 -0.134 0.000 2.016 196 A HA -0.037 4.283 4.320 0.000 0.000 0.217 196 A C 1.594 179.168 177.584 -0.017 0.000 1.162 196 A CA 0.933 52.915 52.037 -0.092 0.000 0.662 196 A CB 0.020 18.979 19.000 -0.069 0.000 0.812 196 A HN 0.126 nan 8.150 nan 0.000 0.450 197 K N -1.066 119.350 120.400 0.027 0.000 2.335 197 K HA 0.384 4.704 4.320 0.000 0.000 0.195 197 K C 0.113 176.840 176.600 0.211 0.000 1.058 197 K CA 0.304 56.631 56.287 0.066 0.000 0.988 197 K CB 0.095 32.609 32.500 0.023 0.000 0.880 197 K HN 0.408 nan 8.250 nan 0.000 0.513 198 L N 2.344 123.700 121.223 0.221 0.000 2.323 198 L HA 0.395 4.735 4.340 0.000 0.000 0.265 198 L C -2.353 174.757 176.870 0.400 0.000 1.012 198 L CA -2.289 52.700 54.840 0.248 0.000 0.820 198 L CB 2.346 44.464 42.059 0.098 0.000 1.334 198 L HN -0.122 nan 8.230 nan 0.000 0.427 199 P HA 0.034 nan 4.420 nan 0.000 0.275 199 P C 0.147 177.382 177.300 -0.107 0.000 1.266 199 P CA -0.291 62.938 63.100 0.214 0.000 0.793 199 P CB 0.923 32.648 31.700 0.042 0.000 1.074 200 E N 0.632 120.411 120.200 -0.701 0.000 2.086 200 E HA -0.197 4.153 4.350 0.000 0.000 0.200 200 E C 0.208 176.392 176.600 -0.694 0.000 1.012 200 E CA 1.245 56.753 56.400 -1.486 0.000 0.812 200 E CB 0.125 29.093 29.700 -1.220 0.000 0.743 200 E HN 0.353 nan 8.360 nan 0.000 0.453 201 R N -0.025 120.250 120.500 -0.376 0.000 2.562 201 R HA 0.397 4.737 4.340 0.000 0.000 0.298 201 R C -0.589 175.610 176.300 -0.169 0.000 0.961 201 R CA -0.503 55.469 56.100 -0.213 0.000 0.881 201 R CB 2.291 32.496 30.300 -0.159 0.000 1.159 201 R HN 0.064 nan 8.270 nan 0.000 0.450 202 V N -1.497 118.334 119.914 -0.137 0.000 3.156 202 V HA 0.653 4.773 4.120 0.000 0.000 0.310 202 V C -1.080 174.905 176.094 -0.183 0.000 1.234 202 V CA -1.114 61.065 62.300 -0.202 0.000 1.065 202 V CB 2.484 34.121 31.823 -0.311 0.000 1.088 202 V HN 0.610 nan 8.190 nan 0.000 0.451 203 K N 0.626 120.848 120.400 -0.297 0.000 2.378 203 K HA 0.665 4.985 4.320 0.000 0.000 0.252 203 K C -1.949 174.366 176.600 -0.474 0.000 0.931 203 K CA -0.293 55.855 56.287 -0.232 0.000 0.794 203 K CB 2.284 34.658 32.500 -0.209 0.000 1.181 203 K HN 0.581 nan 8.250 nan 0.000 0.425 204 F N 0.435 120.207 119.950 -0.297 0.000 2.425 204 F HA 0.657 5.184 4.527 0.000 0.000 0.331 204 F C 0.990 176.492 175.800 -0.495 0.000 1.085 204 F CA -0.009 57.731 58.000 -0.434 0.000 1.028 204 F CB 2.069 41.014 39.000 -0.090 0.000 1.177 204 F HN 0.673 nan 8.300 nan 0.000 0.487 205 G N 1.080 109.330 108.800 -0.916 0.000 2.428 205 G HA2 0.564 4.524 3.960 0.000 0.000 0.304 205 G HA3 0.564 4.524 3.960 0.000 0.000 0.304 205 G C -2.224 171.986 174.900 -1.149 0.000 1.303 205 G CA -0.800 43.728 45.100 -0.953 0.000 0.825 205 G HN 0.291 nan 8.290 nan 0.000 0.484 206 F N -0.034 119.756 119.950 -0.267 0.000 2.577 206 F HA 0.838 5.365 4.527 0.000 0.000 0.318 206 F C 0.510 176.370 175.800 0.100 0.000 1.065 206 F CA -0.793 57.170 58.000 -0.062 0.000 0.929 206 F CB 2.726 41.570 39.000 -0.261 0.000 1.237 206 F HN 0.537 nan 8.300 nan 0.000 0.468 207 S N 1.107 116.916 115.700 0.182 0.000 2.564 207 S HA 0.939 5.409 4.470 0.000 0.000 0.274 207 S C -1.431 173.071 174.600 -0.163 0.000 1.124 207 S CA -0.300 57.857 58.200 -0.072 0.000 0.869 207 S CB 1.576 64.540 63.200 -0.393 0.000 1.105 207 S HN 1.082 nan 8.310 nan 0.000 0.472 208 A N 1.827 124.500 122.820 -0.245 0.000 2.606 208 A HA 0.932 5.252 4.320 0.000 0.000 0.293 208 A C -0.659 176.691 177.584 -0.390 0.000 1.082 208 A CA -0.361 51.425 52.037 -0.418 0.000 0.685 208 A CB 1.410 20.030 19.000 -0.633 0.000 1.284 208 A HN 1.693 nan 8.150 nan 0.000 0.408 209 S N -0.716 114.730 115.700 -0.423 0.000 2.656 209 S HA 0.960 5.430 4.470 0.000 0.000 0.273 209 S C -0.146 174.366 174.600 -0.147 0.000 1.168 209 S CA -0.199 57.857 58.200 -0.240 0.000 0.817 209 S CB 1.263 64.353 63.200 -0.183 0.000 1.146 209 S HN 2.349 nan 8.310 nan 0.000 0.475 210 G N -0.147 108.605 108.800 -0.079 0.000 2.721 210 G HA2 0.776 4.737 3.960 0.000 0.000 0.296 210 G HA3 0.776 4.737 3.960 0.000 0.000 0.296 210 G C -0.638 174.228 174.900 -0.057 0.000 1.383 210 G CA -0.105 44.975 45.100 -0.034 0.000 0.788 210 G HN 1.559 nan 8.290 nan 0.000 0.500 211 S N -1.559 114.107 115.700 -0.057 0.000 3.331 211 S HA 0.511 4.981 4.470 0.000 0.000 0.316 211 S C 1.334 175.913 174.600 -0.035 0.000 1.104 211 S CA -0.190 57.978 58.200 -0.053 0.000 0.977 211 S CB 0.537 63.695 63.200 -0.071 0.000 1.370 211 S HN 0.702 nan 8.310 nan 0.000 0.731 212 L N 0.506 121.723 121.223 -0.010 0.000 1.988 212 L HA 0.168 4.508 4.340 0.000 0.000 0.207 212 L C 2.086 179.022 176.870 0.109 0.000 1.071 212 L CA 2.197 57.056 54.840 0.031 0.000 0.744 212 L CB -1.001 41.077 42.059 0.032 0.000 0.893 212 L HN 0.916 nan 8.230 nan 0.000 0.433 213 G N -1.564 107.304 108.800 0.113 0.000 2.921 213 G HA2 0.099 4.059 3.960 0.000 0.000 0.213 213 G HA3 0.099 4.059 3.960 0.000 0.000 0.213 213 G C 0.669 175.705 174.900 0.227 0.000 1.143 213 G CA 0.403 45.644 45.100 0.236 0.000 0.764 213 G HN 0.473 nan 8.290 nan 0.000 0.542 214 G N 0.683 109.518 108.800 0.058 0.000 2.393 214 G HA2 0.593 4.553 3.960 0.000 0.000 0.311 214 G HA3 0.593 4.553 3.960 0.000 0.000 0.311 214 G C -0.370 174.537 174.900 0.013 0.000 1.067 214 G CA -0.565 44.545 45.100 0.017 0.000 1.000 214 G HN 0.262 nan 8.290 nan 0.000 0.422 215 R N 1.564 122.088 120.500 0.039 0.000 2.643 215 R HA 0.583 4.924 4.340 0.000 0.000 0.269 215 R C -0.904 175.391 176.300 -0.009 0.000 1.037 215 R CA -0.884 55.193 56.100 -0.039 0.000 0.894 215 R CB 2.406 32.527 30.300 -0.299 0.000 1.238 215 R HN 0.787 nan 8.270 nan 0.000 0.459 216 Q N 1.173 120.934 119.800 -0.064 0.000 2.776 216 Q HA 0.363 4.703 4.340 0.000 0.000 0.289 216 Q C -1.307 174.517 176.000 -0.294 0.000 0.912 216 Q CA -0.948 54.759 55.803 -0.160 0.000 0.789 216 Q CB 1.042 29.664 28.738 -0.194 0.000 1.498 216 Q HN 0.496 nan 8.270 nan 0.000 0.408 217 I N 2.213 122.655 120.570 -0.213 0.000 2.517 217 I HA 0.135 4.305 4.170 0.000 0.000 0.285 217 I C -0.642 175.324 176.117 -0.252 0.000 1.106 217 I CA -0.005 61.206 61.300 -0.148 0.000 1.402 217 I CB 0.108 38.078 38.000 -0.051 0.000 1.399 217 I HN 0.506 nan 8.210 nan 0.000 0.535 218 H N 6.844 125.924 119.070 0.017 0.000 2.685 218 H HA 0.561 5.117 4.556 0.000 0.000 0.307 218 H C -0.811 174.517 175.328 0.001 0.000 1.017 218 H CA -0.416 55.638 56.048 0.009 0.000 1.237 218 H CB 0.864 30.611 29.762 -0.026 0.000 1.409 218 H HN 0.399 nan 8.280 nan 0.000 0.488 219 L N 3.858 125.153 121.223 0.121 0.000 2.346 219 L HA 0.447 4.787 4.340 0.000 0.000 0.276 219 L C -0.645 176.258 176.870 0.055 0.000 1.006 219 L CA -0.945 53.941 54.840 0.077 0.000 0.817 219 L CB 1.930 44.041 42.059 0.087 0.000 1.272 219 L HN 0.518 nan 8.230 nan 0.000 0.421 220 I N 2.944 123.487 120.570 -0.044 0.000 2.354 220 I HA 0.316 4.486 4.170 0.000 0.000 0.286 220 I C 0.871 177.057 176.117 0.115 0.000 1.007 220 I CA -0.090 61.129 61.300 -0.134 0.000 1.167 220 I CB 1.370 39.059 38.000 -0.517 0.000 1.320 220 I HN 0.701 nan 8.210 nan 0.000 0.458 221 R N 3.061 123.682 120.500 0.202 0.000 2.112 221 R HA 0.100 4.440 4.340 0.000 0.000 0.216 221 R C 0.404 176.932 176.300 0.379 0.000 1.080 221 R CA 0.578 56.840 56.100 0.270 0.000 0.996 221 R CB 0.256 30.652 30.300 0.160 0.000 0.902 221 R HN 0.765 nan 8.270 nan 0.000 0.449 222 S N -1.902 114.046 115.700 0.414 0.000 2.643 222 S HA 0.514 4.984 4.470 0.000 0.000 0.270 222 S C -2.124 172.874 174.600 0.664 0.000 1.166 222 S CA -1.018 57.438 58.200 0.426 0.000 0.815 222 S CB 2.043 65.387 63.200 0.240 0.000 1.139 222 S HN 0.272 nan 8.310 nan 0.000 0.472 223 W N 1.723 123.293 121.300 0.449 0.000 4.000 223 W HA 0.587 5.247 4.660 0.000 0.000 0.302 223 W C -1.517 175.276 176.519 0.457 0.000 1.206 223 W CA -0.260 57.427 57.345 0.570 0.000 1.286 223 W CB 1.070 31.021 29.460 0.819 0.000 1.234 223 W HN 1.241 nan 8.180 nan 0.000 0.477 224 S N 4.689 120.583 115.700 0.324 0.000 2.532 224 S HA 0.910 5.380 4.470 0.000 0.000 0.301 224 S C -1.468 172.935 174.600 -0.327 0.000 1.083 224 S CA -0.546 57.583 58.200 -0.118 0.000 1.025 224 S CB 2.710 65.884 63.200 -0.042 0.000 1.056 224 S HN 0.725 nan 8.310 nan 0.000 0.494 225 F N 0.570 119.928 119.950 -0.987 0.000 2.628 225 F HA 0.646 5.173 4.527 0.000 0.000 0.309 225 F C -1.463 173.876 175.800 -0.767 0.000 1.108 225 F CA -0.104 57.304 58.000 -0.987 0.000 0.971 225 F CB 2.041 40.003 39.000 -1.731 0.000 1.279 225 F HN 0.743 nan 8.300 nan 0.000 0.441 226 T N 3.429 117.476 114.554 -0.845 0.000 3.143 226 T HA 0.501 4.851 4.350 0.000 0.000 0.312 226 T C -1.320 173.059 174.700 -0.535 0.000 0.986 226 T CA -0.786 61.039 62.100 -0.458 0.000 1.024 226 T CB 1.205 69.915 68.868 -0.263 0.000 1.030 226 T HN 0.682 nan 8.240 nan 0.000 0.448 227 S N 1.965 117.543 115.700 -0.203 0.000 2.503 227 S HA 0.859 5.330 4.470 0.000 0.000 0.301 227 S C -0.562 174.091 174.600 0.088 0.000 1.087 227 S CA -0.768 57.439 58.200 0.012 0.000 1.042 227 S CB 1.874 65.248 63.200 0.291 0.000 1.043 227 S HN 0.477 nan 8.310 nan 0.000 0.489 228 T N 2.952 117.568 114.554 0.103 0.000 2.881 228 T HA 0.515 4.865 4.350 0.000 0.000 0.291 228 T C -1.361 173.410 174.700 0.118 0.000 0.990 228 T CA -0.453 61.700 62.100 0.087 0.000 0.976 228 T CB 1.104 69.996 68.868 0.041 0.000 0.970 228 T HN 0.674 nan 8.240 nan 0.000 0.438 229 L N 4.989 126.283 121.223 0.119 0.000 2.325 229 L HA 0.640 4.980 4.340 0.000 0.000 0.281 229 L C -0.680 176.248 176.870 0.096 0.000 1.004 229 L CA -0.607 54.311 54.840 0.130 0.000 0.823 229 L CB 0.680 42.828 42.059 0.148 0.000 1.236 229 L HN 0.653 nan 8.230 nan 0.000 0.415 230 I N 4.526 125.149 120.570 0.088 0.000 2.517 230 I HA 0.110 4.280 4.170 0.000 0.000 0.285 230 I C 0.398 176.557 176.117 0.071 0.000 1.106 230 I CA 0.265 61.605 61.300 0.067 0.000 1.402 230 I CB 0.778 38.811 38.000 0.055 0.000 1.399 230 I HN 0.769 nan 8.210 nan 0.000 0.535 231 T N 1.030 115.619 114.554 0.058 0.000 3.350 231 T HA 0.396 4.746 4.350 0.000 0.000 0.246 231 T C -0.125 174.601 174.700 0.044 0.000 1.284 231 T CA -0.598 61.535 62.100 0.056 0.000 1.329 231 T CB 0.293 69.192 68.868 0.052 0.000 1.033 231 T HN 0.713 nan 8.240 nan 0.000 0.632 232 T N 0.000 114.580 114.554 0.043 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.120 62.100 0.034 0.000 1.349 232 T CB 0.000 68.884 68.868 0.027 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658