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 2dv9_1_A 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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 E N 0.796 121.019 120.200 0.039 0.000 2.146 2 E HA 0.616 4.966 4.350 0.000 0.000 0.282 2 E C -0.842 175.788 176.600 0.051 0.000 0.989 2 E CA -0.088 56.339 56.400 0.044 0.000 0.799 2 E CB 0.980 30.711 29.700 0.052 0.000 1.088 2 E HN 0.552 nan 8.360 nan 0.000 0.397 3 T N 3.118 117.697 114.554 0.041 0.000 2.876 3 T HA 0.415 4.765 4.350 0.000 0.000 0.289 3 T C -1.062 173.666 174.700 0.046 0.000 1.014 3 T CA -0.577 61.543 62.100 0.035 0.000 0.986 3 T CB 1.572 70.442 68.868 0.003 0.000 1.021 3 T HN 0.240 nan 8.240 nan 0.000 0.458 4 V N 3.223 123.173 119.914 0.061 0.000 2.487 4 V HA 0.819 4.939 4.120 0.000 0.000 0.298 4 V C -0.414 175.688 176.094 0.013 0.000 1.028 4 V CA -0.740 61.614 62.300 0.089 0.000 0.860 4 V CB 1.581 33.511 31.823 0.179 0.000 0.991 4 V HN 1.079 nan 8.190 nan 0.000 0.427 5 S N 4.696 120.370 115.700 -0.044 0.000 2.543 5 S HA 0.912 5.382 4.470 0.000 0.000 0.271 5 S C -1.092 173.391 174.600 -0.195 0.000 1.148 5 S CA -0.732 57.340 58.200 -0.214 0.000 0.914 5 S CB 1.984 65.071 63.200 -0.188 0.000 1.096 5 S HN 1.032 nan 8.310 nan 0.000 0.471 6 F N -0.419 119.318 119.950 -0.355 0.000 2.685 6 F HA 0.897 5.424 4.527 0.000 0.000 0.315 6 F C -1.144 174.337 175.800 -0.531 0.000 1.126 6 F CA -1.071 56.629 58.000 -0.501 0.000 0.950 6 F CB 1.355 39.894 39.000 -0.767 0.000 1.360 6 F HN 0.705 nan 8.300 nan 0.000 0.469 7 N N 0.772 119.319 118.700 -0.255 0.000 2.629 7 N HA 0.393 5.133 4.740 0.000 0.000 0.277 7 N C -2.374 173.040 175.510 -0.161 0.000 1.188 7 N CA -0.328 52.599 53.050 -0.204 0.000 0.835 7 N CB 0.638 39.047 38.487 -0.131 0.000 1.420 7 N HN 0.568 nan 8.380 nan 0.000 0.542 8 F N 2.294 122.291 119.950 0.078 0.000 2.404 8 F HA 0.424 4.951 4.527 0.000 0.000 0.358 8 F C 1.532 177.212 175.800 -0.200 0.000 1.120 8 F CA -0.820 57.106 58.000 -0.123 0.000 1.144 8 F CB 1.040 39.890 39.000 -0.250 0.000 1.133 8 F HN 0.454 nan 8.300 nan 0.000 0.495 9 N N 0.786 119.481 118.700 -0.007 0.000 2.395 9 N HA -0.024 4.716 4.740 0.000 0.000 0.175 9 N C 0.399 175.835 175.510 -0.124 0.000 1.029 9 N CA 0.583 53.613 53.050 -0.034 0.000 0.897 9 N CB 0.333 38.816 38.487 -0.006 0.000 0.991 9 N HN 0.590 nan 8.380 nan 0.000 0.441 10 S N -1.154 114.385 115.700 -0.269 0.000 2.688 10 S HA 0.708 5.178 4.470 0.000 0.000 0.275 10 S C -1.211 173.043 174.600 -0.577 0.000 1.175 10 S CA -0.879 57.145 58.200 -0.293 0.000 0.818 10 S CB 1.344 64.508 63.200 -0.061 0.000 1.157 10 S HN -0.054 nan 8.310 nan 0.000 0.482 11 F N 0.586 120.570 119.950 0.057 0.000 2.691 11 F HA 0.868 5.395 4.527 0.000 0.000 0.334 11 F C 0.070 175.890 175.800 0.033 0.000 1.107 11 F CA -0.235 57.768 58.000 0.005 0.000 0.991 11 F CB 2.281 41.282 39.000 0.003 0.000 1.400 11 F HN 1.011 nan 8.300 nan 0.000 0.503 12 S N -0.974 114.888 115.700 0.270 0.000 2.560 12 S HA 0.361 4.831 4.470 0.000 0.000 0.283 12 S C -1.618 173.073 174.600 0.152 0.000 1.141 12 S CA -1.232 57.060 58.200 0.154 0.000 0.902 12 S CB 1.251 64.512 63.200 0.101 0.000 1.104 12 S HN 0.596 nan 8.310 nan 0.000 0.454 13 E N 0.641 120.860 120.200 0.032 0.000 2.398 13 E HA 0.458 4.808 4.350 0.000 0.000 0.263 13 E C 1.264 177.893 176.600 0.048 0.000 1.046 13 E CA 0.549 56.922 56.400 -0.045 0.000 0.908 13 E CB 0.292 29.885 29.700 -0.179 0.000 0.963 13 E HN 1.371 nan 8.360 nan 0.000 0.431 14 G N 2.820 111.673 108.800 0.088 0.000 2.213 14 G HA2 -0.331 3.629 3.960 0.000 0.000 0.236 14 G HA3 -0.331 3.629 3.960 0.000 0.000 0.236 14 G C 0.178 175.133 174.900 0.092 0.000 0.991 14 G CA 0.154 45.297 45.100 0.073 0.000 0.629 14 G HN 0.660 nan 8.290 nan 0.000 0.517 15 N N 1.937 120.715 118.700 0.129 0.000 2.405 15 N HA 0.363 5.103 4.740 0.000 0.000 0.260 15 N C -0.189 175.362 175.510 0.068 0.000 1.152 15 N CA -0.994 52.115 53.050 0.100 0.000 0.948 15 N CB 1.147 39.696 38.487 0.103 0.000 1.111 15 N HN 0.117 nan 8.380 nan 0.000 0.485 16 P HA -0.149 nan 4.420 nan 0.000 0.221 16 P C 0.583 177.849 177.300 -0.057 0.000 1.145 16 P CA 0.799 63.897 63.100 -0.003 0.000 0.795 16 P CB 0.137 31.835 31.700 -0.004 0.000 0.775 17 A N -0.683 122.121 122.820 -0.028 0.000 2.239 17 A HA 0.118 4.439 4.320 0.000 0.000 0.209 17 A C 1.205 178.699 177.584 -0.149 0.000 1.171 17 A CA 0.391 52.385 52.037 -0.071 0.000 0.768 17 A CB -0.728 18.377 19.000 0.174 0.000 0.790 17 A HN 0.212 nan 8.150 nan 0.000 0.478 18 I N -0.125 120.329 120.570 -0.193 0.000 2.533 18 I HA 0.198 4.368 4.170 0.000 0.000 0.290 18 I C -1.062 174.775 176.117 -0.467 0.000 1.056 18 I CA -0.572 60.503 61.300 -0.374 0.000 1.057 18 I CB 2.196 39.852 38.000 -0.574 0.000 1.240 18 I HN 0.129 nan 8.210 nan 0.000 0.423 19 N N 5.592 124.026 118.700 -0.442 0.000 2.419 19 N HA 0.517 5.257 4.740 0.000 0.000 0.277 19 N C -1.459 173.806 175.510 -0.408 0.000 1.006 19 N CA -0.502 52.367 53.050 -0.302 0.000 0.923 19 N CB 1.288 39.671 38.487 -0.173 0.000 1.140 19 N HN 0.268 nan 8.380 nan 0.000 0.488 20 F N 1.453 121.374 119.950 -0.047 0.000 2.427 20 F HA 0.346 4.873 4.527 0.000 0.000 0.346 20 F C 0.399 176.175 175.800 -0.039 0.000 1.120 20 F CA -0.621 57.350 58.000 -0.048 0.000 1.033 20 F CB 1.357 40.323 39.000 -0.056 0.000 1.126 20 F HN 0.189 nan 8.300 nan 0.000 0.462 21 Q N 1.980 121.855 119.800 0.125 0.000 2.353 21 Q HA 0.650 4.990 4.340 0.000 0.000 0.268 21 Q C 0.340 176.362 176.000 0.037 0.000 1.045 21 Q CA -0.701 55.137 55.803 0.057 0.000 0.811 21 Q CB 2.551 31.301 28.738 0.020 0.000 1.305 21 Q HN 0.932 nan 8.270 nan 0.000 0.447 22 G N 2.316 111.123 108.800 0.011 0.000 2.525 22 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 22 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 22 G C -0.482 174.411 174.900 -0.012 0.000 1.238 22 G CA -0.162 44.930 45.100 -0.012 0.000 0.926 22 G HN 0.742 nan 8.290 nan 0.000 0.574 23 D N 0.967 121.350 120.400 -0.027 0.000 2.494 23 D HA 0.263 4.903 4.640 0.000 0.000 0.249 23 D C 1.098 177.381 176.300 -0.029 0.000 1.223 23 D CA 0.307 54.287 54.000 -0.034 0.000 0.865 23 D CB -0.080 40.696 40.800 -0.041 0.000 0.974 23 D HN 0.415 nan 8.370 nan 0.000 0.491 24 V N 0.303 120.212 119.914 -0.008 0.000 2.686 24 V HA 0.267 4.387 4.120 0.000 0.000 0.295 24 V C 0.871 176.909 176.094 -0.094 0.000 1.055 24 V CA 0.164 62.467 62.300 0.005 0.000 1.050 24 V CB 1.617 33.537 31.823 0.161 0.000 0.984 24 V HN 0.098 nan 8.190 nan 0.000 0.482 25 T N 2.971 117.464 114.554 -0.103 0.000 2.864 25 T HA 0.637 4.988 4.350 0.000 0.000 0.299 25 T C -1.444 173.173 174.700 -0.138 0.000 1.166 25 T CA -0.365 61.639 62.100 -0.159 0.000 1.007 25 T CB 1.857 70.668 68.868 -0.094 0.000 1.219 25 T HN 0.362 nan 8.240 nan 0.000 0.506 26 V N 4.156 123.982 119.914 -0.147 0.000 2.407 26 V HA 0.481 4.601 4.120 0.000 0.000 0.291 26 V C 0.054 176.132 176.094 -0.026 0.000 1.018 26 V CA -0.838 61.423 62.300 -0.065 0.000 0.842 26 V CB 1.301 33.081 31.823 -0.071 0.000 0.996 26 V HN 0.740 nan 8.190 nan 0.000 0.426 27 L N 3.377 124.607 121.223 0.011 0.000 2.436 27 L HA 0.227 4.567 4.340 0.000 0.000 0.265 27 L C 1.793 178.679 176.870 0.027 0.000 1.168 27 L CA -0.063 54.787 54.840 0.016 0.000 0.815 27 L CB 1.241 43.317 42.059 0.029 0.000 1.109 27 L HN 0.853 nan 8.230 nan 0.000 0.462 28 S N -0.009 115.702 115.700 0.018 0.000 2.537 28 S HA -0.150 4.321 4.470 0.000 0.000 0.240 28 S C 1.157 175.775 174.600 0.031 0.000 0.981 28 S CA 0.943 59.155 58.200 0.020 0.000 0.948 28 S CB -0.562 62.646 63.200 0.012 0.000 0.759 28 S HN 0.864 nan 8.310 nan 0.000 0.531 29 N N 1.051 119.774 118.700 0.039 0.000 2.336 29 N HA 0.186 4.926 4.740 0.000 0.000 0.189 29 N C 1.230 176.779 175.510 0.064 0.000 1.113 29 N CA 0.717 53.794 53.050 0.045 0.000 0.858 29 N CB -0.308 38.204 38.487 0.042 0.000 0.970 29 N HN 0.571 nan 8.380 nan 0.000 0.471 30 G N -0.018 108.831 108.800 0.082 0.000 2.195 30 G HA2 -0.279 3.681 3.960 0.000 0.000 0.246 30 G HA3 -0.279 3.681 3.960 0.000 0.000 0.246 30 G C -0.319 174.712 174.900 0.218 0.000 0.984 30 G CA -0.079 45.097 45.100 0.126 0.000 0.633 30 G HN 0.539 nan 8.290 nan 0.000 0.525 31 N N 0.089 118.892 118.700 0.172 0.000 2.508 31 N HA 0.497 5.237 4.740 0.000 0.000 0.264 31 N C 0.004 175.606 175.510 0.152 0.000 1.216 31 N CA -0.216 52.954 53.050 0.200 0.000 0.943 31 N CB 0.909 39.469 38.487 0.122 0.000 1.113 31 N HN 0.234 nan 8.380 nan 0.000 0.447 32 I N 1.513 122.143 120.570 0.100 0.000 2.353 32 I HA 0.078 4.248 4.170 0.000 0.000 0.293 32 I C 0.123 176.235 176.117 -0.008 0.000 0.992 32 I CA -0.271 61.016 61.300 -0.021 0.000 1.268 32 I CB 1.344 39.196 38.000 -0.248 0.000 1.387 32 I HN 0.432 nan 8.210 nan 0.000 0.478 33 Q N 6.176 125.976 119.800 -0.000 0.000 2.348 33 Q HA 0.361 4.701 4.340 0.000 0.000 0.265 33 Q C -0.058 175.948 176.000 0.011 0.000 0.998 33 Q CA -0.541 55.271 55.803 0.014 0.000 0.831 33 Q CB 1.576 30.320 28.738 0.010 0.000 1.251 33 Q HN 0.737 nan 8.270 nan 0.000 0.456 34 L N 2.118 123.356 121.223 0.025 0.000 2.131 34 L HA 0.040 4.380 4.340 0.000 0.000 0.206 34 L C 1.158 178.021 176.870 -0.012 0.000 1.087 34 L CA 0.956 55.796 54.840 -0.001 0.000 0.767 34 L CB -0.119 41.917 42.059 -0.037 0.000 0.917 34 L HN 0.674 nan 8.230 nan 0.000 0.441 35 T N -3.482 111.090 114.554 0.030 0.000 2.940 35 T HA 0.274 4.624 4.350 0.000 0.000 0.288 35 T C -0.220 174.481 174.700 0.001 0.000 1.033 35 T CA -0.799 61.307 62.100 0.010 0.000 1.033 35 T CB 2.061 70.956 68.868 0.043 0.000 1.079 35 T HN -0.104 nan 8.240 nan 0.000 0.496 36 N N 1.407 120.089 118.700 -0.030 0.000 2.414 36 N HA 0.166 4.906 4.740 0.000 0.000 0.256 36 N C 0.486 175.953 175.510 -0.071 0.000 1.029 36 N CA -0.614 52.410 53.050 -0.044 0.000 0.948 36 N CB 0.923 39.381 38.487 -0.049 0.000 1.102 36 N HN 0.460 nan 8.380 nan 0.000 0.496 37 L N 3.188 124.367 121.223 -0.074 0.000 2.456 37 L HA 0.031 4.371 4.340 0.000 0.000 0.224 37 L C 1.416 178.182 176.870 -0.172 0.000 1.148 37 L CA 0.941 55.703 54.840 -0.130 0.000 0.825 37 L CB -0.471 41.540 42.059 -0.080 0.000 0.937 37 L HN 0.578 nan 8.230 nan 0.000 0.450 38 N N -1.099 117.539 118.700 -0.103 0.000 2.184 38 N HA 0.078 4.819 4.740 0.000 0.000 0.206 38 N C 0.256 175.725 175.510 -0.069 0.000 1.151 38 N CA 0.078 53.084 53.050 -0.074 0.000 0.878 38 N CB 1.020 39.490 38.487 -0.029 0.000 1.014 38 N HN 0.296 nan 8.380 nan 0.000 0.512 39 K N 1.108 121.458 120.400 -0.084 0.000 2.138 39 K HA 0.399 4.719 4.320 0.000 0.000 0.263 39 K C -0.337 176.217 176.600 -0.077 0.000 0.965 39 K CA -0.515 55.733 56.287 -0.065 0.000 0.868 39 K CB 2.592 35.059 32.500 -0.056 0.000 1.083 39 K HN -0.263 nan 8.250 nan 0.000 0.443 40 V N 3.236 123.119 119.914 -0.051 0.000 2.583 40 V HA 0.015 4.135 4.120 0.000 0.000 0.287 40 V C 0.427 176.492 176.094 -0.048 0.000 1.051 40 V CA -0.200 62.073 62.300 -0.045 0.000 1.010 40 V CB 0.515 32.326 31.823 -0.020 0.000 0.988 40 V HN 0.951 nan 8.190 nan 0.000 0.478 41 N N 1.681 120.350 118.700 -0.052 0.000 2.727 41 N HA -0.178 4.563 4.740 0.000 0.000 0.249 41 N C 0.264 175.737 175.510 -0.062 0.000 1.048 41 N CA 0.495 53.514 53.050 -0.052 0.000 0.714 41 N CB -0.401 38.063 38.487 -0.039 0.000 0.959 41 N HN 0.715 nan 8.380 nan 0.000 0.544 42 S N 0.303 115.961 115.700 -0.071 0.000 2.549 42 S HA 0.356 4.826 4.470 0.000 0.000 0.286 42 S C 0.048 174.595 174.600 -0.088 0.000 1.314 42 S CA -0.251 57.905 58.200 -0.073 0.000 1.062 42 S CB 0.816 63.973 63.200 -0.072 0.000 0.865 42 S HN 0.194 nan 8.310 nan 0.000 0.498 43 V N 3.987 123.849 119.914 -0.086 0.000 2.686 43 V HA 0.773 4.894 4.120 0.000 0.000 0.306 43 V C 0.463 176.504 176.094 -0.089 0.000 1.065 43 V CA -0.331 61.904 62.300 -0.109 0.000 0.894 43 V CB 1.862 33.617 31.823 -0.113 0.000 1.004 43 V HN 1.044 nan 8.190 nan 0.000 0.424 44 G N 4.404 113.143 108.800 -0.101 0.000 2.662 44 G HA2 0.809 4.769 3.960 0.000 0.000 0.302 44 G HA3 0.809 4.769 3.960 0.000 0.000 0.302 44 G C -1.241 173.626 174.900 -0.055 0.000 1.389 44 G CA -0.772 44.294 45.100 -0.057 0.000 0.998 44 G HN 0.599 nan 8.290 nan 0.000 0.502 45 R N 0.384 120.882 120.500 -0.004 0.000 2.698 45 R HA 0.736 5.076 4.340 0.000 0.000 0.275 45 R C -1.839 174.491 176.300 0.050 0.000 1.001 45 R CA -0.926 55.193 56.100 0.031 0.000 0.896 45 R CB 2.784 33.102 30.300 0.031 0.000 1.218 45 R HN 0.451 nan 8.270 nan 0.000 0.462 46 V N 3.748 123.687 119.914 0.043 0.000 2.789 46 V HA 0.643 4.763 4.120 0.000 0.000 0.311 46 V C -1.374 174.679 176.094 -0.068 0.000 1.073 46 V CA -0.736 61.507 62.300 -0.095 0.000 0.921 46 V CB 2.046 33.771 31.823 -0.163 0.000 1.009 46 V HN 0.581 nan 8.190 nan 0.000 0.426 47 L N 5.066 126.208 121.223 -0.134 0.000 2.371 47 L HA 0.503 4.843 4.340 0.000 0.000 0.262 47 L C -1.314 175.569 176.870 0.022 0.000 1.006 47 L CA -0.949 53.854 54.840 -0.062 0.000 0.818 47 L CB 2.181 44.169 42.059 -0.119 0.000 1.354 47 L HN 0.724 nan 8.230 nan 0.000 0.415 48 Y N 1.728 122.059 120.300 0.051 0.000 2.587 48 Y HA 0.214 4.764 4.550 0.000 0.000 0.344 48 Y C 1.112 176.942 175.900 -0.117 0.000 1.061 48 Y CA -0.058 58.003 58.100 -0.065 0.000 1.370 48 Y CB 1.135 39.479 38.460 -0.195 0.000 1.163 48 Y HN 0.740 nan 8.280 nan 0.000 0.527 49 A N 6.633 129.104 122.820 -0.582 0.000 1.909 49 A HA -0.280 4.040 4.320 0.000 0.000 0.221 49 A C 1.461 178.754 177.584 -0.486 0.000 1.223 49 A CA 1.846 53.593 52.037 -0.483 0.000 0.658 49 A CB -0.695 18.060 19.000 -0.410 0.000 0.831 49 A HN 0.826 nan 8.150 nan 0.000 0.462 50 M N 1.472 120.597 119.600 -0.791 0.000 2.200 50 M HA 0.244 4.724 4.480 0.000 0.000 0.355 50 M C -2.370 173.856 176.300 -0.123 0.000 1.283 50 M CA -2.184 52.883 55.300 -0.388 0.000 1.124 50 M CB 1.034 33.450 32.600 -0.305 0.000 1.625 50 M HN 0.084 nan 8.290 nan 0.000 0.463 51 P HA 0.131 nan 4.420 nan 0.000 0.275 51 P C -1.309 176.040 177.300 0.082 0.000 1.227 51 P CA -0.291 62.811 63.100 0.003 0.000 0.781 51 P CB 0.772 32.450 31.700 -0.037 0.000 0.906 52 V N 4.310 124.305 119.914 0.134 0.000 2.417 52 V HA 0.333 4.453 4.120 0.000 0.000 0.291 52 V C 0.948 177.124 176.094 0.138 0.000 1.024 52 V CA -0.755 61.665 62.300 0.200 0.000 0.861 52 V CB 1.352 33.400 31.823 0.375 0.000 0.985 52 V HN 0.521 nan 8.190 nan 0.000 0.436 53 R N 4.780 125.342 120.500 0.103 0.000 2.272 53 R HA 0.288 4.628 4.340 0.000 0.000 0.334 53 R C 1.004 177.370 176.300 0.111 0.000 1.117 53 R CA -0.210 55.911 56.100 0.034 0.000 0.966 53 R CB 0.276 30.577 30.300 0.002 0.000 1.049 53 R HN 0.893 nan 8.270 nan 0.000 0.477 54 I N 2.385 123.037 120.570 0.137 0.000 3.059 54 I HA 0.235 4.405 4.170 0.000 0.000 0.270 54 I C 0.014 176.360 176.117 0.382 0.000 1.238 54 I CA -0.269 61.207 61.300 0.294 0.000 1.478 54 I CB -0.047 38.170 38.000 0.363 0.000 1.097 54 I HN 0.387 nan 8.210 nan 0.000 0.455 55 W N 0.355 121.715 121.300 0.101 0.000 3.248 55 W HA 0.613 5.273 4.660 0.000 0.000 0.311 55 W C -1.698 174.860 176.519 0.065 0.000 1.258 55 W CA -1.248 56.149 57.345 0.086 0.000 1.191 55 W CB 0.701 30.210 29.460 0.082 0.000 1.389 55 W HN -0.229 nan 8.180 nan 0.000 0.561 56 S N 1.053 116.909 115.700 0.259 0.000 2.437 56 S HA 0.334 4.804 4.470 0.000 0.000 0.305 56 S C 1.048 175.783 174.600 0.225 0.000 1.109 56 S CA 0.202 58.453 58.200 0.084 0.000 1.099 56 S CB 1.379 64.632 63.200 0.088 0.000 1.004 56 S HN 0.547 nan 8.310 nan 0.000 0.475 57 S N 4.382 120.116 115.700 0.056 0.000 2.453 57 S HA 0.012 4.482 4.470 0.000 0.000 0.231 57 S C 1.804 176.493 174.600 0.149 0.000 1.005 57 S CA 0.589 58.910 58.200 0.202 0.000 0.949 57 S CB -0.404 62.835 63.200 0.064 0.000 0.774 57 S HN 0.824 nan 8.310 nan 0.000 0.510 58 A N 2.363 125.237 122.820 0.090 0.000 1.855 58 A HA 0.028 4.348 4.320 0.000 0.000 0.213 58 A C 2.549 180.182 177.584 0.083 0.000 1.195 58 A CA 1.837 53.916 52.037 0.070 0.000 0.610 58 A CB -1.345 17.681 19.000 0.042 0.000 0.837 58 A HN 0.706 nan 8.150 nan 0.000 0.444 59 T N -5.120 109.492 114.554 0.097 0.000 3.031 59 T HA 0.397 4.748 4.350 0.000 0.000 0.254 59 T C 1.546 176.312 174.700 0.111 0.000 1.060 59 T CA 1.294 63.449 62.100 0.091 0.000 1.135 59 T CB 0.165 69.084 68.868 0.084 0.000 0.896 59 T HN 1.726 nan 8.240 nan 0.000 0.472 60 G N 1.529 110.431 108.800 0.169 0.000 2.194 60 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 60 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 60 G C -0.055 174.941 174.900 0.159 0.000 0.987 60 G CA -0.073 45.127 45.100 0.167 0.000 0.635 60 G HN 0.698 nan 8.290 nan 0.000 0.520 61 N N -0.383 118.419 118.700 0.170 0.000 2.453 61 N HA 0.445 5.185 4.740 0.000 0.000 0.253 61 N C -0.249 175.402 175.510 0.235 0.000 1.252 61 N CA 0.303 53.448 53.050 0.157 0.000 0.917 61 N CB 1.329 39.894 38.487 0.129 0.000 1.117 61 N HN 0.128 nan 8.380 nan 0.000 0.442 62 V N 0.692 120.726 119.914 0.201 0.000 2.735 62 V HA 0.572 4.692 4.120 0.000 0.000 0.310 62 V C 0.034 176.279 176.094 0.252 0.000 1.061 62 V CA -0.953 61.509 62.300 0.270 0.000 0.913 62 V CB 1.594 33.550 31.823 0.222 0.000 1.005 62 V HN 0.789 nan 8.190 nan 0.000 0.428 63 A N 2.805 125.807 122.820 0.304 0.000 2.313 63 A HA 0.765 5.085 4.320 0.000 0.000 0.261 63 A C 0.314 178.093 177.584 0.324 0.000 1.090 63 A CA -0.130 52.073 52.037 0.277 0.000 0.807 63 A CB 0.588 19.767 19.000 0.298 0.000 1.055 63 A HN 0.768 nan 8.150 nan 0.000 0.492 64 S N -0.697 115.138 115.700 0.226 0.000 2.621 64 S HA 0.844 5.314 4.470 0.000 0.000 0.302 64 S C -1.006 173.703 174.600 0.181 0.000 1.093 64 S CA -0.250 58.044 58.200 0.155 0.000 1.017 64 S CB 1.091 64.300 63.200 0.016 0.000 1.077 64 S HN 1.034 nan 8.310 nan 0.000 0.517 65 F N 0.537 120.530 119.950 0.072 0.000 2.650 65 F HA 0.768 5.295 4.527 0.000 0.000 0.310 65 F C -1.952 173.746 175.800 -0.170 0.000 1.112 65 F CA -1.400 56.502 58.000 -0.164 0.000 0.986 65 F CB 0.551 39.375 39.000 -0.294 0.000 1.285 65 F HN 0.390 nan 8.300 nan 0.000 0.440 66 L N 2.855 124.071 121.223 -0.012 0.000 2.333 66 L HA 0.879 5.219 4.340 0.000 0.000 0.280 66 L C -0.770 176.030 176.870 -0.115 0.000 1.004 66 L CA 0.114 54.941 54.840 -0.022 0.000 0.820 66 L CB 1.767 43.770 42.059 -0.094 0.000 1.247 66 L HN 1.062 nan 8.230 nan 0.000 0.416 67 T N 2.895 117.483 114.554 0.057 0.000 2.923 67 T HA 0.795 5.145 4.350 0.000 0.000 0.311 67 T C -1.323 173.459 174.700 0.136 0.000 1.183 67 T CA -0.310 61.843 62.100 0.090 0.000 1.020 67 T CB 1.215 70.255 68.868 0.287 0.000 1.165 67 T HN 0.692 nan 8.240 nan 0.000 0.482 68 S N 2.298 118.117 115.700 0.199 0.000 2.549 68 S HA 0.934 5.405 4.470 0.000 0.000 0.280 68 S C -1.576 173.224 174.600 0.334 0.000 1.109 68 S CA -0.695 57.553 58.200 0.079 0.000 0.905 68 S CB 1.106 64.314 63.200 0.013 0.000 1.081 68 S HN 0.752 nan 8.310 nan 0.000 0.477 69 F N -0.859 119.204 119.950 0.189 0.000 2.713 69 F HA 0.850 5.377 4.527 0.000 0.000 0.311 69 F C -0.722 175.108 175.800 0.051 0.000 1.141 69 F CA -1.046 57.065 58.000 0.185 0.000 0.939 69 F CB 0.928 40.011 39.000 0.139 0.000 1.325 69 F HN 0.497 nan 8.300 nan 0.000 0.453 70 S N 1.322 117.196 115.700 0.291 0.000 2.536 70 S HA 0.905 5.375 4.470 0.000 0.000 0.287 70 S C -1.250 173.423 174.600 0.122 0.000 1.101 70 S CA -0.560 57.680 58.200 0.067 0.000 0.950 70 S CB 1.926 65.128 63.200 0.004 0.000 1.056 70 S HN 1.337 nan 8.310 nan 0.000 0.481 71 F N -0.602 119.360 119.950 0.019 0.000 2.675 71 F HA 0.901 5.428 4.527 0.000 0.000 0.324 71 F C -0.751 175.051 175.800 0.003 0.000 1.106 71 F CA -1.050 56.931 58.000 -0.032 0.000 0.970 71 F CB 1.220 40.149 39.000 -0.118 0.000 1.385 71 F HN 0.783 nan 8.300 nan 0.000 0.489 72 E N 1.327 121.745 120.200 0.363 0.000 2.343 72 E HA 0.548 4.898 4.350 0.000 0.000 0.278 72 E C -1.993 174.760 176.600 0.256 0.000 0.910 72 E CA -0.969 55.574 56.400 0.238 0.000 0.757 72 E CB 2.290 32.047 29.700 0.095 0.000 1.218 72 E HN 0.826 nan 8.360 nan 0.000 0.435 73 M N 3.624 123.347 119.600 0.205 0.000 2.204 73 M HA 0.374 4.854 4.480 0.000 0.000 0.293 73 M C -0.959 175.355 176.300 0.025 0.000 0.994 73 M CA -0.707 54.638 55.300 0.074 0.000 0.925 73 M CB 2.198 34.870 32.600 0.120 0.000 1.577 73 M HN 0.286 nan 8.290 nan 0.000 0.439 74 K N 2.109 122.491 120.400 -0.030 0.000 2.316 74 K HA 0.401 4.721 4.320 0.000 0.000 0.251 74 K C -1.081 175.502 176.600 -0.027 0.000 0.934 74 K CA -0.646 55.633 56.287 -0.014 0.000 0.802 74 K CB 1.673 34.172 32.500 -0.002 0.000 1.171 74 K HN 0.503 nan 8.250 nan 0.000 0.426 75 D N 3.092 123.490 120.400 -0.004 0.000 2.371 75 D HA 0.261 4.901 4.640 0.000 0.000 0.242 75 D C 0.487 176.802 176.300 0.025 0.000 1.218 75 D CA 0.104 54.111 54.000 0.012 0.000 0.945 75 D CB 0.666 41.480 40.800 0.024 0.000 1.137 75 D HN 0.602 nan 8.370 nan 0.000 0.464 76 I N -3.700 116.903 120.570 0.056 0.000 3.191 76 I HA 0.464 4.635 4.170 0.000 0.000 0.313 76 I C -0.900 175.277 176.117 0.099 0.000 1.193 76 I CA -1.180 60.167 61.300 0.079 0.000 0.968 76 I CB 2.547 40.609 38.000 0.105 0.000 1.262 76 I HN 0.004 nan 8.210 nan 0.000 0.456 77 K N 1.251 121.703 120.400 0.087 0.000 2.159 77 K HA 0.400 4.720 4.320 0.000 0.000 0.266 77 K C -1.166 175.443 176.600 0.016 0.000 0.975 77 K CA -0.376 55.931 56.287 0.032 0.000 0.865 77 K CB 1.116 33.621 32.500 0.009 0.000 1.087 77 K HN 0.711 nan 8.250 nan 0.000 0.446 78 D N 3.113 123.380 120.400 -0.222 0.000 2.696 78 D HA 0.128 4.768 4.640 0.000 0.000 0.269 78 D C -1.001 175.157 176.300 -0.235 0.000 1.319 78 D CA -0.213 53.675 54.000 -0.186 0.000 0.826 78 D CB -0.045 40.631 40.800 -0.207 0.000 1.086 78 D HN 0.326 nan 8.370 nan 0.000 0.481 79 Y N 0.700 121.002 120.300 0.004 0.000 2.300 79 Y HA 0.278 4.828 4.550 0.000 0.000 0.328 79 Y C 0.983 176.890 175.900 0.012 0.000 1.270 79 Y CA -0.777 57.326 58.100 0.005 0.000 1.352 79 Y CB 0.556 39.016 38.460 0.001 0.000 1.286 79 Y HN -0.177 nan 8.280 nan 0.000 0.536 80 D N 2.428 122.942 120.400 0.190 0.000 2.348 80 D HA 0.195 4.835 4.640 0.000 0.000 0.253 80 D C -2.634 173.744 176.300 0.129 0.000 1.161 80 D CA -1.805 52.274 54.000 0.132 0.000 0.876 80 D CB 0.732 41.601 40.800 0.115 0.000 1.160 80 D HN 0.113 nan 8.370 nan 0.000 0.459 81 P HA 0.195 nan 4.420 nan 0.000 0.257 81 P C -1.301 176.077 177.300 0.131 0.000 1.227 81 P CA 0.222 63.379 63.100 0.095 0.000 0.981 81 P CB 0.469 32.216 31.700 0.077 0.000 1.044 82 A N 2.965 125.855 122.820 0.116 0.000 2.602 82 A HA 0.448 4.768 4.320 0.000 0.000 0.290 82 A C 0.115 177.831 177.584 0.221 0.000 1.114 82 A CA -0.456 51.675 52.037 0.156 0.000 0.683 82 A CB 1.091 20.118 19.000 0.045 0.000 1.281 82 A HN 0.270 nan 8.150 nan 0.000 0.416 83 D N -0.499 120.048 120.400 0.246 0.000 2.423 83 D HA 0.404 5.044 4.640 0.000 0.000 0.212 83 D C 0.793 177.223 176.300 0.217 0.000 1.060 83 D CA 1.669 55.775 54.000 0.177 0.000 0.872 83 D CB 1.283 42.124 40.800 0.069 0.000 1.012 83 D HN 1.253 nan 8.370 nan 0.000 0.503 84 G N 0.404 109.371 108.800 0.278 0.000 2.359 84 G HA2 0.131 4.091 3.960 0.000 0.000 0.303 84 G HA3 0.131 4.091 3.960 0.000 0.000 0.303 84 G C -1.629 173.285 174.900 0.023 0.000 1.293 84 G CA -0.881 44.349 45.100 0.217 0.000 0.964 84 G HN 0.027 nan 8.290 nan 0.000 0.531 85 I N 0.173 120.769 120.570 0.042 0.000 2.785 85 I HA 0.742 4.912 4.170 0.000 0.000 0.302 85 I C -0.478 175.699 176.117 0.099 0.000 1.069 85 I CA -1.037 60.238 61.300 -0.041 0.000 1.045 85 I CB 2.377 40.244 38.000 -0.222 0.000 1.236 85 I HN 0.638 nan 8.210 nan 0.000 0.429 86 I N 4.469 125.088 120.570 0.081 0.000 2.571 86 I HA 0.359 4.529 4.170 0.000 0.000 0.289 86 I C -1.566 174.700 176.117 0.248 0.000 1.115 86 I CA -0.637 60.752 61.300 0.148 0.000 1.045 86 I CB 1.902 39.871 38.000 -0.052 0.000 1.238 86 I HN 0.473 nan 8.210 nan 0.000 0.424 87 F N 10.107 130.156 119.950 0.165 0.000 2.424 87 F HA 0.561 5.089 4.527 0.000 0.000 0.356 87 F C -1.118 174.728 175.800 0.077 0.000 1.110 87 F CA -0.654 57.272 58.000 -0.123 0.000 1.161 87 F CB 0.482 39.456 39.000 -0.044 0.000 1.115 87 F HN 0.309 nan 8.300 nan 0.000 0.507 88 F N 5.648 125.109 119.950 -0.814 0.000 2.640 88 F HA 0.851 5.378 4.527 0.000 0.000 0.324 88 F C -1.717 173.652 175.800 -0.719 0.000 1.077 88 F CA -2.398 55.236 58.000 -0.611 0.000 0.965 88 F CB 0.914 39.698 39.000 -0.359 0.000 1.351 88 F HN 0.231 nan 8.300 nan 0.000 0.487 89 I N 1.640 121.903 120.570 -0.512 0.000 2.582 89 I HA 0.847 5.017 4.170 0.000 0.000 0.292 89 I C -0.511 175.402 176.117 -0.341 0.000 1.066 89 I CA -0.983 59.882 61.300 -0.726 0.000 1.053 89 I CB 1.684 39.269 38.000 -0.691 0.000 1.241 89 I HN 1.072 nan 8.210 nan 0.000 0.421 90 A N 5.955 128.534 122.820 -0.400 0.000 2.564 90 A HA 0.804 5.124 4.320 0.000 0.000 0.291 90 A C -3.042 174.384 177.584 -0.264 0.000 1.102 90 A CA -1.412 50.492 52.037 -0.223 0.000 0.660 90 A CB 1.280 20.288 19.000 0.014 0.000 1.283 90 A HN 0.387 nan 8.150 nan 0.000 0.430 91 P HA 0.065 nan 4.420 nan 0.000 0.265 91 P C 0.585 177.808 177.300 -0.129 0.000 1.187 91 P CA 0.528 63.517 63.100 -0.185 0.000 0.766 91 P CB 0.373 31.981 31.700 -0.153 0.000 0.820 92 E N 2.292 122.426 120.200 -0.110 0.000 2.396 92 E HA -0.240 4.110 4.350 0.000 0.000 0.200 92 E C 0.528 177.087 176.600 -0.069 0.000 1.023 92 E CA 1.171 57.515 56.400 -0.094 0.000 0.857 92 E CB -0.510 29.142 29.700 -0.080 0.000 0.775 92 E HN 0.482 nan 8.360 nan 0.000 0.525 93 D N 1.030 121.399 120.400 -0.051 0.000 2.340 93 D HA -0.044 4.596 4.640 0.000 0.000 0.217 93 D C 0.312 176.601 176.300 -0.019 0.000 1.081 93 D CA -0.109 53.873 54.000 -0.031 0.000 0.842 93 D CB -0.158 40.632 40.800 -0.016 0.000 0.934 93 D HN -0.042 nan 8.370 nan 0.000 0.511 94 T N 0.832 115.372 114.554 -0.023 0.000 2.891 94 T HA -0.009 4.341 4.350 0.000 0.000 0.296 94 T C -0.218 174.488 174.700 0.010 0.000 1.025 94 T CA 0.522 62.626 62.100 0.008 0.000 1.149 94 T CB 0.426 69.319 68.868 0.042 0.000 1.007 94 T HN 0.095 nan 8.240 nan 0.000 0.528 95 Q N 3.181 122.984 119.800 0.005 0.000 2.456 95 Q HA 0.414 4.754 4.340 0.000 0.000 0.284 95 Q C -0.237 175.741 176.000 -0.037 0.000 1.061 95 Q CA -0.811 54.986 55.803 -0.011 0.000 0.799 95 Q CB 1.935 30.666 28.738 -0.012 0.000 1.445 95 Q HN 0.725 nan 8.270 nan 0.000 0.411 96 I N 3.050 123.589 120.570 -0.051 0.000 2.662 96 I HA 0.021 4.191 4.170 0.000 0.000 0.285 96 I C -1.818 174.259 176.117 -0.068 0.000 1.161 96 I CA -1.176 60.073 61.300 -0.085 0.000 1.415 96 I CB -0.031 37.922 38.000 -0.078 0.000 1.385 96 I HN 0.181 nan 8.210 nan 0.000 0.552 97 P HA -0.061 nan 4.420 nan 0.000 0.264 97 P C -0.436 176.841 177.300 -0.039 0.000 1.173 97 P CA -0.011 63.058 63.100 -0.052 0.000 0.761 97 P CB 0.449 32.111 31.700 -0.064 0.000 0.794 98 A N 3.246 126.052 122.820 -0.023 0.000 2.477 98 A HA 0.445 4.765 4.320 0.000 0.000 0.246 98 A C 1.522 179.095 177.584 -0.017 0.000 1.078 98 A CA 0.383 52.409 52.037 -0.018 0.000 0.770 98 A CB -0.952 18.042 19.000 -0.011 0.000 1.011 98 A HN 0.912 nan 8.150 nan 0.000 0.494 99 G N 1.450 110.239 108.800 -0.018 0.000 2.203 99 G HA2 -0.213 3.747 3.960 0.000 0.000 0.263 99 G HA3 -0.213 3.747 3.960 0.000 0.000 0.263 99 G C 0.600 175.489 174.900 -0.018 0.000 1.012 99 G CA 0.846 45.937 45.100 -0.015 0.000 0.749 99 G HN 1.858 nan 8.290 nan 0.000 0.512 100 S N -0.483 115.199 115.700 -0.030 0.000 2.563 100 S HA 0.246 4.716 4.470 0.000 0.000 0.294 100 S C 1.742 176.322 174.600 -0.032 0.000 1.279 100 S CA 0.344 58.521 58.200 -0.039 0.000 1.069 100 S CB -0.004 63.157 63.200 -0.066 0.000 0.828 100 S HN 1.205 nan 8.310 nan 0.000 0.497 101 I N 2.983 123.541 120.570 -0.021 0.000 3.928 101 I HA 0.429 4.600 4.170 0.000 0.000 0.335 101 I C 1.204 177.308 176.117 -0.023 0.000 1.325 101 I CA 0.012 61.304 61.300 -0.013 0.000 1.107 101 I CB -0.938 37.067 38.000 0.009 0.000 1.014 101 I HN 0.859 nan 8.210 nan 0.000 0.400 102 G N 2.102 110.876 108.800 -0.044 0.000 2.622 102 G HA2 -0.196 3.764 3.960 0.000 0.000 0.307 102 G HA3 -0.196 3.764 3.960 0.000 0.000 0.307 102 G C 0.852 175.733 174.900 -0.032 0.000 1.226 102 G CA 0.626 45.688 45.100 -0.063 0.000 0.997 102 G HN 1.488 nan 8.290 nan 0.000 0.551 103 G N -1.087 107.691 108.800 -0.036 0.000 2.614 103 G HA2 0.134 4.094 3.960 0.000 0.000 0.303 103 G HA3 0.134 4.094 3.960 0.000 0.000 0.303 103 G C 1.873 176.799 174.900 0.044 0.000 1.270 103 G CA 2.243 47.337 45.100 -0.010 0.000 0.988 103 G HN 2.452 nan 8.290 nan 0.000 0.551 104 G N -0.357 108.544 108.800 0.169 0.000 2.708 104 G HA2 0.210 4.170 3.960 0.000 0.000 0.210 104 G HA3 0.210 4.170 3.960 0.000 0.000 0.210 104 G C 1.761 176.702 174.900 0.069 0.000 1.141 104 G CA 2.143 47.409 45.100 0.276 0.000 0.788 104 G HN 1.843 nan 8.290 nan 0.000 0.531 105 T N -1.409 113.142 114.554 -0.005 0.000 3.055 105 T HA 0.103 4.453 4.350 0.000 0.000 0.265 105 T C 1.654 176.217 174.700 -0.229 0.000 1.111 105 T CA 0.499 62.492 62.100 -0.177 0.000 1.118 105 T CB -0.218 68.587 68.868 -0.105 0.000 0.909 105 T HN 0.419 nan 8.240 nan 0.000 0.501 106 L N 0.091 121.207 121.223 -0.178 0.000 4.555 106 L HA -0.261 4.079 4.340 0.000 0.000 0.431 106 L C 1.518 178.189 176.870 -0.332 0.000 1.136 106 L CA 0.519 55.217 54.840 -0.237 0.000 0.972 106 L CB -2.319 39.592 42.059 -0.246 0.000 1.999 106 L HN 0.702 nan 8.230 nan 0.000 0.900 107 G N -0.911 107.712 108.800 -0.295 0.000 2.162 107 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 107 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 107 G C 0.529 175.158 174.900 -0.451 0.000 0.976 107 G CA 0.798 45.708 45.100 -0.317 0.000 0.655 107 G HN 1.012 nan 8.290 nan 0.000 0.533 108 V N -2.375 117.194 119.914 -0.576 0.000 3.604 108 V HA 0.644 4.765 4.120 0.000 0.000 0.277 108 V C 0.946 176.715 176.094 -0.541 0.000 1.399 108 V CA 1.210 63.020 62.300 -0.817 0.000 1.034 108 V CB 0.254 31.158 31.823 -1.531 0.000 0.824 108 V HN 1.368 nan 8.190 nan 0.000 0.439 109 S N 0.997 116.517 115.700 -0.300 0.000 2.745 109 S HA 0.697 5.167 4.470 0.000 0.000 0.306 109 S C -0.729 173.834 174.600 -0.060 0.000 1.137 109 S CA -0.113 58.043 58.200 -0.073 0.000 0.900 109 S CB 2.032 65.224 63.200 -0.014 0.000 1.176 109 S HN 0.511 nan 8.310 nan 0.000 0.520 110 D N -0.238 120.160 120.400 -0.003 0.000 2.506 110 D HA 0.357 4.998 4.640 0.000 0.000 0.272 110 D C 1.072 177.397 176.300 0.041 0.000 1.214 110 D CA -0.480 53.527 54.000 0.011 0.000 1.067 110 D CB -0.731 40.084 40.800 0.025 0.000 1.117 110 D HN 0.394 nan 8.370 nan 0.000 0.578 111 T N -0.870 113.723 114.554 0.065 0.000 2.759 111 T HA -0.115 4.235 4.350 0.000 0.000 0.269 111 T C 1.429 176.250 174.700 0.202 0.000 1.042 111 T CA 1.076 63.249 62.100 0.121 0.000 1.140 111 T CB -0.141 68.774 68.868 0.079 0.000 0.864 111 T HN 0.276 nan 8.240 nan 0.000 0.455 112 K N 0.234 120.722 120.400 0.147 0.000 2.504 112 K HA 0.121 4.442 4.320 0.000 0.000 0.195 112 K C 1.683 178.427 176.600 0.239 0.000 1.036 112 K CA 0.679 57.074 56.287 0.180 0.000 0.984 112 K CB -0.241 32.319 32.500 0.099 0.000 0.788 112 K HN 0.526 nan 8.250 nan 0.000 0.488 113 G N 0.068 108.943 108.800 0.127 0.000 2.176 113 G HA2 -0.230 3.730 3.960 0.000 0.000 0.232 113 G HA3 -0.230 3.730 3.960 0.000 0.000 0.232 113 G C 0.174 175.064 174.900 -0.017 0.000 0.986 113 G CA 0.171 45.213 45.100 -0.097 0.000 0.643 113 G HN 0.534 nan 8.290 nan 0.000 0.522 114 A N -0.433 122.410 122.820 0.039 0.000 2.306 114 A HA 1.059 5.379 4.320 0.000 0.000 0.330 114 A C 0.665 178.319 177.584 0.117 0.000 1.146 114 A CA 0.467 52.535 52.037 0.052 0.000 0.827 114 A CB 1.700 20.715 19.000 0.024 0.000 1.178 114 A HN 2.056 nan 8.150 nan 0.000 0.490 115 G N -0.853 108.041 108.800 0.157 0.000 2.441 115 G HA2 0.450 4.410 3.960 0.000 0.000 0.294 115 G HA3 0.450 4.410 3.960 0.000 0.000 0.294 115 G C -1.592 173.460 174.900 0.254 0.000 1.393 115 G CA -0.685 44.579 45.100 0.273 0.000 0.796 115 G HN 0.954 nan 8.290 nan 0.000 0.494 116 H N 0.057 119.249 119.070 0.202 0.000 2.690 116 H HA 0.607 5.163 4.556 0.000 0.000 0.280 116 H C -0.625 174.839 175.328 0.227 0.000 1.138 116 H CA -0.748 55.359 56.048 0.097 0.000 1.241 116 H CB 0.102 29.903 29.762 0.065 0.000 1.394 116 H HN 0.538 nan 8.280 nan 0.000 0.489 117 F N 1.711 121.712 119.950 0.086 0.000 2.900 117 F HA 0.522 5.049 4.527 0.000 0.000 0.321 117 F C -2.468 173.328 175.800 -0.008 0.000 1.160 117 F CA -1.062 56.932 58.000 -0.009 0.000 0.890 117 F CB 0.705 39.717 39.000 0.019 0.000 1.334 117 F HN -0.013 nan 8.300 nan 0.000 0.459 118 V N 1.052 121.041 119.914 0.124 0.000 2.623 118 V HA 0.931 5.051 4.120 0.000 0.000 0.304 118 V C -0.181 176.016 176.094 0.172 0.000 1.054 118 V CA 0.083 62.401 62.300 0.030 0.000 0.882 118 V CB 1.213 33.018 31.823 -0.030 0.000 1.002 118 V HN 1.428 nan 8.190 nan 0.000 0.424 119 G N 2.646 111.572 108.800 0.210 0.000 2.608 119 G HA2 0.626 4.587 3.960 0.000 0.000 0.291 119 G HA3 0.626 4.587 3.960 0.000 0.000 0.291 119 G C -1.992 173.031 174.900 0.204 0.000 1.425 119 G CA -0.516 44.705 45.100 0.202 0.000 0.787 119 G HN 0.536 nan 8.290 nan 0.000 0.484 120 V N 1.136 121.201 119.914 0.252 0.000 2.378 120 V HA 0.492 4.612 4.120 0.000 0.000 0.288 120 V C -0.070 176.024 176.094 0.000 0.000 1.016 120 V CA -0.688 61.703 62.300 0.152 0.000 0.840 120 V CB 0.942 32.950 31.823 0.308 0.000 0.994 120 V HN 0.926 nan 8.190 nan 0.000 0.431 121 E N 3.902 123.991 120.200 -0.185 0.000 2.202 121 E HA 0.653 5.003 4.350 0.000 0.000 0.272 121 E C -1.539 174.697 176.600 -0.606 0.000 0.951 121 E CA -0.740 55.529 56.400 -0.218 0.000 0.813 121 E CB 1.759 31.428 29.700 -0.053 0.000 1.151 121 E HN 0.440 nan 8.360 nan 0.000 0.398 122 F N 1.498 121.389 119.950 -0.099 0.000 2.453 122 F HA 0.219 4.746 4.527 0.000 0.000 0.358 122 F C -0.143 175.654 175.800 -0.005 0.000 1.129 122 F CA -0.921 56.984 58.000 -0.158 0.000 1.200 122 F CB 0.936 39.735 39.000 -0.335 0.000 1.431 122 F HN 0.431 nan 8.300 nan 0.000 0.503 123 D N 1.464 121.838 120.400 -0.043 0.000 2.312 123 D HA 0.095 4.735 4.640 0.000 0.000 0.252 123 D C 1.029 177.335 176.300 0.009 0.000 1.150 123 D CA 0.334 54.272 54.000 -0.102 0.000 0.870 123 D CB 1.462 41.998 40.800 -0.439 0.000 1.153 123 D HN 0.525 nan 8.370 nan 0.000 0.457 124 T N 0.945 115.600 114.554 0.167 0.000 3.129 124 T HA 0.154 4.504 4.350 0.000 0.000 0.267 124 T C -0.047 174.797 174.700 0.240 0.000 1.018 124 T CA -0.433 61.788 62.100 0.201 0.000 0.903 124 T CB -0.228 68.772 68.868 0.221 0.000 1.067 124 T HN 0.346 nan 8.240 nan 0.000 0.549 125 Y N 0.658 121.033 120.300 0.126 0.000 2.504 125 Y HA 0.603 5.153 4.550 0.000 0.000 0.344 125 Y C -0.895 175.111 175.900 0.177 0.000 1.023 125 Y CA -1.203 56.978 58.100 0.134 0.000 1.020 125 Y CB 2.279 40.810 38.460 0.118 0.000 1.282 125 Y HN -0.002 nan 8.280 nan 0.000 0.454 126 S N 4.462 119.783 115.700 -0.632 0.000 2.473 126 S HA 0.314 4.784 4.470 0.000 0.000 0.312 126 S C -1.151 173.305 174.600 -0.240 0.000 1.087 126 S CA -0.530 57.498 58.200 -0.286 0.000 1.077 126 S CB -0.975 62.086 63.200 -0.232 0.000 1.065 126 S HN 0.647 nan 8.310 nan 0.000 0.510 127 N N 2.715 121.501 118.700 0.143 0.000 2.469 127 N HA 0.129 4.869 4.740 0.000 0.000 0.239 127 N C 1.178 176.713 175.510 0.042 0.000 1.053 127 N CA -0.240 52.927 53.050 0.195 0.000 0.937 127 N CB 1.269 39.952 38.487 0.327 0.000 1.163 127 N HN 0.593 nan 8.380 nan 0.000 0.509 128 S N 1.400 117.090 115.700 -0.016 0.000 2.419 128 S HA -0.229 4.242 4.470 0.000 0.000 0.235 128 S C 1.477 176.027 174.600 -0.083 0.000 1.019 128 S CA 0.791 58.969 58.200 -0.036 0.000 0.982 128 S CB -0.194 62.987 63.200 -0.033 0.000 0.789 128 S HN 0.699 nan 8.310 nan 0.000 0.490 129 E N 0.317 120.385 120.200 -0.221 0.000 2.478 129 E HA -0.142 4.209 4.350 0.000 0.000 0.198 129 E C 0.185 176.592 176.600 -0.321 0.000 1.046 129 E CA 0.734 56.935 56.400 -0.332 0.000 0.870 129 E CB -0.408 28.987 29.700 -0.508 0.000 0.818 129 E HN 0.741 nan 8.360 nan 0.000 0.527 130 Y N 0.669 121.003 120.300 0.056 0.000 2.588 130 Y HA 0.290 4.840 4.550 0.000 0.000 0.247 130 Y C 0.059 175.981 175.900 0.037 0.000 1.157 130 Y CA -1.256 56.877 58.100 0.054 0.000 1.215 130 Y CB 0.014 38.522 38.460 0.080 0.000 1.245 130 Y HN -0.080 nan 8.280 nan 0.000 0.534 131 N N 1.425 120.195 118.700 0.117 0.000 2.740 131 N HA -0.191 4.549 4.740 0.000 0.000 0.248 131 N C -1.081 174.450 175.510 0.035 0.000 1.062 131 N CA 0.939 54.023 53.050 0.057 0.000 0.704 131 N CB -0.800 37.716 38.487 0.050 0.000 0.968 131 N HN 0.372 nan 8.380 nan 0.000 0.547 132 D N 0.734 121.164 120.400 0.050 0.000 2.372 132 D HA 0.248 4.888 4.640 0.000 0.000 0.243 132 D C -1.678 174.555 176.300 -0.111 0.000 1.121 132 D CA -0.714 53.273 54.000 -0.021 0.000 0.898 132 D CB 0.624 41.496 40.800 0.119 0.000 1.202 132 D HN 0.102 nan 8.370 nan 0.000 0.428 133 P HA 0.064 nan 4.420 nan 0.000 0.271 133 P C -1.760 175.498 177.300 -0.070 0.000 1.244 133 P CA -0.785 62.208 63.100 -0.179 0.000 0.793 133 P CB 0.143 31.682 31.700 -0.268 0.000 0.984 134 P HA -0.066 nan 4.420 nan 0.000 0.226 134 P C 0.345 177.658 177.300 0.022 0.000 1.153 134 P CA 1.304 64.397 63.100 -0.011 0.000 0.777 134 P CB 0.101 31.794 31.700 -0.010 0.000 0.794 135 T N -3.356 111.246 114.554 0.081 0.000 2.858 135 T HA 0.351 4.701 4.350 0.000 0.000 0.285 135 T C -0.364 174.505 174.700 0.281 0.000 1.052 135 T CA -0.771 61.404 62.100 0.124 0.000 1.009 135 T CB 1.109 70.033 68.868 0.093 0.000 1.241 135 T HN -0.313 nan 8.240 nan 0.000 0.542 136 D N 1.870 122.397 120.400 0.212 0.000 2.443 136 D HA 0.273 4.913 4.640 0.000 0.000 0.234 136 D C 0.278 176.824 176.300 0.408 0.000 1.172 136 D CA 1.043 55.186 54.000 0.238 0.000 0.878 136 D CB 0.067 40.930 40.800 0.106 0.000 1.204 136 D HN 0.827 nan 8.370 nan 0.000 0.453 137 H N -2.972 116.347 119.070 0.416 0.000 2.987 137 H HA 0.424 4.981 4.556 0.000 0.000 0.316 137 H C -1.646 173.821 175.328 0.231 0.000 1.380 137 H CA -0.916 55.347 56.048 0.358 0.000 1.160 137 H CB -0.138 29.736 29.762 0.187 0.000 1.865 137 H HN 0.099 nan 8.280 nan 0.000 0.521 138 V N 0.518 120.516 119.914 0.140 0.000 2.547 138 V HA 0.726 4.846 4.120 0.000 0.000 0.299 138 V C 0.596 176.679 176.094 -0.018 0.000 1.040 138 V CA 0.151 62.315 62.300 -0.226 0.000 0.913 138 V CB 1.480 33.073 31.823 -0.384 0.000 0.992 138 V HN 1.046 nan 8.190 nan 0.000 0.449 139 G N 3.395 112.150 108.800 -0.076 0.000 2.660 139 G HA2 0.684 4.644 3.960 0.000 0.000 0.294 139 G HA3 0.684 4.644 3.960 0.000 0.000 0.294 139 G C -1.506 173.396 174.900 0.004 0.000 1.369 139 G CA -0.615 44.505 45.100 0.034 0.000 0.912 139 G HN 0.395 nan 8.290 nan 0.000 0.479 140 I N 1.958 122.550 120.570 0.037 0.000 2.312 140 I HA 0.329 4.499 4.170 0.000 0.000 0.290 140 I C -0.930 175.215 176.117 0.047 0.000 1.008 140 I CA -0.864 60.468 61.300 0.054 0.000 1.226 140 I CB 1.201 39.236 38.000 0.059 0.000 1.371 140 I HN 0.289 nan 8.210 nan 0.000 0.468 141 D N 6.023 126.460 120.400 0.062 0.000 2.185 141 D HA 0.491 5.132 4.640 0.000 0.000 0.247 141 D C -0.394 175.845 176.300 -0.101 0.000 1.027 141 D CA -0.275 53.734 54.000 0.015 0.000 0.861 141 D CB 3.090 43.977 40.800 0.144 0.000 1.202 141 D HN 0.085 nan 8.370 nan 0.000 0.453 142 V N 3.411 123.200 119.914 -0.208 0.000 2.385 142 V HA 0.194 4.314 4.120 0.000 0.000 0.277 142 V C 0.107 175.961 176.094 -0.401 0.000 1.012 142 V CA -0.857 61.285 62.300 -0.264 0.000 0.832 142 V CB 0.680 32.428 31.823 -0.125 0.000 1.028 142 V HN 0.553 nan 8.190 nan 0.000 0.436 143 N N 1.536 119.780 118.700 -0.761 0.000 2.753 143 N HA -0.181 4.559 4.740 0.000 0.000 0.251 143 N C 0.028 175.218 175.510 -0.532 0.000 1.097 143 N CA 1.633 54.262 53.050 -0.703 0.000 0.786 143 N CB -0.654 37.667 38.487 -0.277 0.000 1.137 143 N HN 0.838 nan 8.380 nan 0.000 0.566 144 S N -1.306 114.064 115.700 -0.551 0.000 2.556 144 S HA 0.405 4.875 4.470 0.000 0.000 0.280 144 S C 0.539 175.149 174.600 0.017 0.000 1.141 144 S CA -0.189 57.929 58.200 -0.137 0.000 0.883 144 S CB 1.303 64.448 63.200 -0.092 0.000 1.103 144 S HN 0.280 nan 8.310 nan 0.000 0.453 145 V N 0.221 120.154 119.914 0.033 0.000 3.573 145 V HA 0.366 4.486 4.120 0.000 0.000 0.270 145 V C 0.571 176.660 176.094 -0.009 0.000 1.221 145 V CA 0.750 63.039 62.300 -0.018 0.000 1.163 145 V CB -0.417 31.253 31.823 -0.254 0.000 0.847 145 V HN 0.763 nan 8.190 nan 0.000 0.468 146 D N 2.086 122.495 120.400 0.015 0.000 2.494 146 D HA 0.197 4.837 4.640 0.000 0.000 0.217 146 D C 0.166 176.488 176.300 0.037 0.000 1.153 146 D CA 0.198 54.241 54.000 0.072 0.000 0.954 146 D CB 0.646 41.497 40.800 0.085 0.000 1.034 146 D HN 0.423 nan 8.370 nan 0.000 0.518 147 S N 1.598 117.327 115.700 0.049 0.000 2.561 147 S HA -0.047 4.424 4.470 0.000 0.000 0.294 147 S C 1.818 176.427 174.600 0.015 0.000 1.294 147 S CA -0.613 57.608 58.200 0.035 0.000 1.055 147 S CB 1.596 64.829 63.200 0.055 0.000 0.819 147 S HN 0.356 nan 8.310 nan 0.000 0.503 148 V N 2.611 122.529 119.914 0.007 0.000 2.809 148 V HA 0.042 4.162 4.120 0.000 0.000 0.256 148 V C 0.922 177.021 176.094 0.009 0.000 1.080 148 V CA 1.483 63.784 62.300 0.002 0.000 1.102 148 V CB -0.589 31.232 31.823 -0.003 0.000 0.705 148 V HN 0.809 nan 8.190 nan 0.000 0.475 149 K N -0.357 120.053 120.400 0.017 0.000 2.589 149 K HA 0.408 4.729 4.320 0.000 0.000 0.265 149 K C -0.915 175.702 176.600 0.027 0.000 0.935 149 K CA -0.113 56.185 56.287 0.018 0.000 0.850 149 K CB 2.069 34.582 32.500 0.021 0.000 1.372 149 K HN 0.158 nan 8.250 nan 0.000 0.420 150 T N -1.086 113.482 114.554 0.022 0.000 2.865 150 T HA 0.724 5.074 4.350 0.000 0.000 0.294 150 T C -1.423 173.313 174.700 0.059 0.000 1.119 150 T CA -0.735 61.392 62.100 0.045 0.000 1.007 150 T CB 1.775 70.638 68.868 -0.008 0.000 1.225 150 T HN 0.360 nan 8.240 nan 0.000 0.515 151 V N 1.340 121.320 119.914 0.110 0.000 2.888 151 V HA 0.658 4.778 4.120 0.000 0.000 0.309 151 V C -2.943 173.277 176.094 0.210 0.000 1.114 151 V CA -2.414 59.961 62.300 0.125 0.000 0.940 151 V CB 2.372 34.260 31.823 0.108 0.000 1.021 151 V HN 0.888 nan 8.190 nan 0.000 0.426 152 P HA 0.250 nan 4.420 nan 0.000 0.267 152 P C -1.621 175.886 177.300 0.345 0.000 1.205 152 P CA 0.499 63.742 63.100 0.239 0.000 0.765 152 P CB 0.280 32.071 31.700 0.150 0.000 0.828 153 W N 3.822 125.210 121.300 0.146 0.000 3.047 153 W HA 0.555 5.216 4.660 0.000 0.000 0.341 153 W C -1.740 174.859 176.519 0.133 0.000 1.225 153 W CA -0.524 56.907 57.345 0.144 0.000 1.150 153 W CB 1.509 31.076 29.460 0.178 0.000 1.470 153 W HN 0.162 nan 8.180 nan 0.000 0.578 154 N N 1.605 119.786 118.700 -0.865 0.000 2.371 154 N HA 0.359 5.099 4.740 0.000 0.000 0.291 154 N C -1.966 172.767 175.510 -1.294 0.000 1.053 154 N CA -0.343 52.254 53.050 -0.756 0.000 0.870 154 N CB 2.297 40.562 38.487 -0.371 0.000 1.503 154 N HN 0.284 nan 8.380 nan 0.000 0.485 155 S N 2.879 118.050 115.700 -0.882 0.000 2.404 155 S HA 0.390 4.860 4.470 0.000 0.000 0.309 155 S C -0.635 173.809 174.600 -0.261 0.000 1.076 155 S CA -0.547 57.269 58.200 -0.641 0.000 1.095 155 S CB -0.117 62.955 63.200 -0.212 0.000 0.972 155 S HN 0.365 nan 8.310 nan 0.000 0.484 156 V N 5.287 125.084 119.914 -0.195 0.000 2.461 156 V HA 0.257 4.377 4.120 0.000 0.000 0.275 156 V C 0.829 176.905 176.094 -0.029 0.000 1.047 156 V CA -0.493 61.750 62.300 -0.094 0.000 0.955 156 V CB 1.367 33.142 31.823 -0.080 0.000 0.988 156 V HN 0.894 nan 8.190 nan 0.000 0.471 157 S N 4.375 120.063 115.700 -0.020 0.000 2.509 157 S HA 0.359 4.829 4.470 0.000 0.000 0.287 157 S C 1.330 175.931 174.600 0.003 0.000 1.248 157 S CA 0.709 58.908 58.200 -0.000 0.000 1.089 157 S CB -0.384 62.815 63.200 -0.001 0.000 0.900 157 S HN 1.732 nan 8.310 nan 0.000 0.496 158 G N 3.069 111.878 108.800 0.014 0.000 2.179 158 G HA2 -0.166 3.794 3.960 0.000 0.000 0.260 158 G HA3 -0.166 3.794 3.960 0.000 0.000 0.260 158 G C 0.232 175.137 174.900 0.009 0.000 0.977 158 G CA 0.092 45.199 45.100 0.013 0.000 0.641 158 G HN 1.390 nan 8.290 nan 0.000 0.533 159 A N -0.092 122.732 122.820 0.007 0.000 2.354 159 A HA 0.698 5.018 4.320 0.000 0.000 0.269 159 A C 0.473 178.040 177.584 -0.029 0.000 1.109 159 A CA 0.112 52.143 52.037 -0.009 0.000 0.800 159 A CB 1.165 20.157 19.000 -0.014 0.000 1.045 159 A HN 1.105 nan 8.150 nan 0.000 0.489 160 V N 3.796 123.679 119.914 -0.053 0.000 2.385 160 V HA 0.281 4.401 4.120 0.000 0.000 0.269 160 V C 0.054 176.041 176.094 -0.178 0.000 1.043 160 V CA -0.210 62.029 62.300 -0.102 0.000 0.906 160 V CB 0.834 32.620 31.823 -0.061 0.000 0.995 160 V HN 0.593 nan 8.190 nan 0.000 0.467 161 V N 5.803 125.481 119.914 -0.393 0.000 2.547 161 V HA 0.491 4.611 4.120 0.000 0.000 0.299 161 V C 0.049 175.838 176.094 -0.508 0.000 1.040 161 V CA -0.959 61.047 62.300 -0.491 0.000 0.913 161 V CB 1.822 33.161 31.823 -0.806 0.000 0.992 161 V HN 0.803 nan 8.190 nan 0.000 0.449 162 K N 2.696 122.921 120.400 -0.292 0.000 2.259 162 K HA 0.837 5.157 4.320 0.000 0.000 0.252 162 K C -1.473 174.974 176.600 -0.254 0.000 0.936 162 K CA -0.659 55.485 56.287 -0.240 0.000 0.810 162 K CB 2.388 34.806 32.500 -0.135 0.000 1.143 162 K HN 0.445 nan 8.250 nan 0.000 0.427 163 V N 1.344 121.017 119.914 -0.403 0.000 2.789 163 V HA 0.463 4.583 4.120 0.000 0.000 0.311 163 V C -0.714 175.098 176.094 -0.469 0.000 1.073 163 V CA -0.804 61.222 62.300 -0.455 0.000 0.921 163 V CB 2.309 33.703 31.823 -0.715 0.000 1.009 163 V HN 0.811 nan 8.190 nan 0.000 0.426 164 T N 2.819 117.234 114.554 -0.233 0.000 2.881 164 T HA 0.708 5.058 4.350 0.000 0.000 0.290 164 T C -0.907 173.777 174.700 -0.028 0.000 1.000 164 T CA -0.464 61.559 62.100 -0.129 0.000 0.978 164 T CB 1.853 70.680 68.868 -0.068 0.000 0.997 164 T HN 0.413 nan 8.240 nan 0.000 0.443 165 V N 4.137 124.083 119.914 0.053 0.000 2.709 165 V HA 0.612 4.732 4.120 0.000 0.000 0.308 165 V C -0.728 175.465 176.094 0.165 0.000 1.062 165 V CA -0.820 61.583 62.300 0.172 0.000 0.901 165 V CB 1.977 34.017 31.823 0.361 0.000 1.003 165 V HN 0.802 nan 8.190 nan 0.000 0.425 166 I N 4.104 124.720 120.570 0.078 0.000 2.466 166 I HA 0.413 4.583 4.170 0.000 0.000 0.289 166 I C -1.602 174.429 176.117 -0.142 0.000 1.026 166 I CA -0.747 60.528 61.300 -0.042 0.000 1.078 166 I CB 2.083 40.049 38.000 -0.057 0.000 1.249 166 I HN 0.657 nan 8.210 nan 0.000 0.429 167 Y N 5.467 125.437 120.300 -0.550 0.000 2.388 167 Y HA 0.344 4.894 4.550 0.000 0.000 0.328 167 Y C -0.506 175.182 175.900 -0.352 0.000 0.963 167 Y CA -0.888 56.865 58.100 -0.577 0.000 1.240 167 Y CB 1.047 38.805 38.460 -1.170 0.000 1.118 167 Y HN 0.526 nan 8.280 nan 0.000 0.484 168 D N 3.267 123.251 120.400 -0.693 0.000 2.339 168 D HA 0.111 4.751 4.640 0.000 0.000 0.241 168 D C 1.064 176.954 176.300 -0.683 0.000 1.183 168 D CA 0.416 54.119 54.000 -0.495 0.000 0.859 168 D CB 1.226 41.835 40.800 -0.318 0.000 1.067 168 D HN 0.597 nan 8.370 nan 0.000 0.484 169 S N 2.414 117.882 115.700 -0.388 0.000 2.359 169 S HA -0.243 4.227 4.470 0.000 0.000 0.224 169 S C 2.027 176.537 174.600 -0.150 0.000 1.035 169 S CA 1.331 59.425 58.200 -0.178 0.000 1.018 169 S CB -0.563 62.680 63.200 0.072 0.000 0.876 169 S HN 0.400 nan 8.310 nan 0.000 0.448 170 S N 2.022 117.647 115.700 -0.125 0.000 2.365 170 S HA -0.179 4.291 4.470 0.000 0.000 0.221 170 S C 2.202 176.736 174.600 -0.110 0.000 1.037 170 S CA 2.634 60.780 58.200 -0.090 0.000 1.060 170 S CB -1.405 61.750 63.200 -0.075 0.000 0.974 170 S HN 0.929 nan 8.310 nan 0.000 0.427 171 T N -1.689 112.773 114.554 -0.153 0.000 3.088 171 T HA 0.228 4.578 4.350 0.000 0.000 0.259 171 T C 0.702 175.303 174.700 -0.164 0.000 1.122 171 T CA 0.781 62.799 62.100 -0.137 0.000 1.095 171 T CB -0.464 68.326 68.868 -0.131 0.000 0.930 171 T HN 0.595 nan 8.240 nan 0.000 0.508 172 K N 0.721 120.955 120.400 -0.276 0.000 3.230 172 K HA -0.119 4.202 4.320 0.000 0.000 0.285 172 K C -0.647 175.786 176.600 -0.278 0.000 1.196 172 K CA 0.696 56.814 56.287 -0.281 0.000 0.838 172 K CB -2.346 30.132 32.500 -0.036 0.000 1.262 172 K HN 0.456 nan 8.250 nan 0.000 0.492 173 T N 1.276 115.600 114.554 -0.384 0.000 2.780 173 T HA 0.370 4.720 4.350 0.000 0.000 0.294 173 T C -0.273 174.315 174.700 -0.188 0.000 0.949 173 T CA -0.559 61.416 62.100 -0.208 0.000 1.074 173 T CB 1.055 69.828 68.868 -0.158 0.000 0.910 173 T HN 0.178 nan 8.240 nan 0.000 0.501 174 L N 4.134 125.391 121.223 0.057 0.000 2.283 174 L HA 0.541 4.881 4.340 0.000 0.000 0.281 174 L C 0.030 176.965 176.870 0.107 0.000 1.033 174 L CA -0.025 54.928 54.840 0.189 0.000 0.848 174 L CB 0.940 43.185 42.059 0.310 0.000 1.226 174 L HN 0.540 nan 8.230 nan 0.000 0.429 175 S N 3.848 119.585 115.700 0.062 0.000 2.462 175 S HA 0.790 5.260 4.470 0.000 0.000 0.294 175 S C -0.740 173.912 174.600 0.087 0.000 1.144 175 S CA -0.516 57.715 58.200 0.052 0.000 1.088 175 S CB 0.921 64.125 63.200 0.007 0.000 1.009 175 S HN 0.407 nan 8.310 nan 0.000 0.484 176 V N 3.649 123.613 119.914 0.084 0.000 2.540 176 V HA 0.830 4.950 4.120 0.000 0.000 0.302 176 V C -0.059 176.071 176.094 0.060 0.000 1.035 176 V CA -0.792 61.565 62.300 0.094 0.000 0.873 176 V CB 1.369 33.261 31.823 0.115 0.000 0.992 176 V HN 1.007 nan 8.190 nan 0.000 0.428 177 A N 4.421 127.268 122.820 0.044 0.000 2.319 177 A HA 0.854 5.174 4.320 0.000 0.000 0.310 177 A C -0.970 176.630 177.584 0.027 0.000 1.152 177 A CA -0.524 51.533 52.037 0.032 0.000 0.783 177 A CB 1.539 20.548 19.000 0.014 0.000 1.184 177 A HN 0.680 nan 8.150 nan 0.000 0.474 178 V N 2.485 122.433 119.914 0.057 0.000 2.409 178 V HA 0.473 4.593 4.120 0.000 0.000 0.291 178 V C 0.018 176.171 176.094 0.098 0.000 1.020 178 V CA -0.339 62.005 62.300 0.074 0.000 0.848 178 V CB 1.708 33.590 31.823 0.099 0.000 0.990 178 V HN 0.868 nan 8.190 nan 0.000 0.430 179 T N 4.900 119.484 114.554 0.050 0.000 2.781 179 T HA 0.335 4.686 4.350 0.000 0.000 0.305 179 T C 0.250 174.993 174.700 0.072 0.000 1.001 179 T CA -0.461 61.672 62.100 0.054 0.000 0.950 179 T CB 0.191 69.061 68.868 0.004 0.000 0.955 179 T HN 0.567 nan 8.240 nan 0.000 0.471 180 N N 1.970 120.750 118.700 0.134 0.000 2.317 180 N HA 0.047 4.787 4.740 0.000 0.000 0.245 180 N C 1.229 176.764 175.510 0.043 0.000 1.294 180 N CA -0.468 52.659 53.050 0.127 0.000 0.924 180 N CB 0.593 39.166 38.487 0.144 0.000 1.186 180 N HN 0.572 nan 8.380 nan 0.000 0.495 181 D N -0.126 120.286 120.400 0.019 0.000 2.144 181 D HA -0.128 4.512 4.640 0.000 0.000 0.200 181 D C 1.182 177.482 176.300 0.001 0.000 0.978 181 D CA 1.208 55.206 54.000 -0.003 0.000 0.833 181 D CB -0.168 40.624 40.800 -0.013 0.000 0.961 181 D HN 0.726 nan 8.370 nan 0.000 0.470 182 N N -1.755 116.948 118.700 0.006 0.000 2.461 182 N HA 0.049 4.789 4.740 0.000 0.000 0.188 182 N C 1.365 176.883 175.510 0.014 0.000 1.134 182 N CA 0.706 53.760 53.050 0.006 0.000 0.878 182 N CB 0.449 38.938 38.487 0.002 0.000 0.972 182 N HN 0.201 nan 8.380 nan 0.000 0.456 183 G N 0.310 109.122 108.800 0.020 0.000 2.279 183 G HA2 -0.245 3.715 3.960 0.000 0.000 0.223 183 G HA3 -0.245 3.715 3.960 0.000 0.000 0.223 183 G C -0.476 174.444 174.900 0.035 0.000 1.015 183 G CA 0.119 45.232 45.100 0.022 0.000 0.621 183 G HN 0.455 nan 8.290 nan 0.000 0.506 184 D N 1.376 121.804 120.400 0.046 0.000 2.382 184 D HA 0.501 5.141 4.640 0.000 0.000 0.240 184 D C 1.124 177.476 176.300 0.086 0.000 1.146 184 D CA 0.703 54.740 54.000 0.061 0.000 0.897 184 D CB 1.093 41.933 40.800 0.067 0.000 1.197 184 D HN 0.884 nan 8.370 nan 0.000 0.432 185 I N -2.685 117.936 120.570 0.085 0.000 2.603 185 I HA 0.553 4.723 4.170 0.000 0.000 0.300 185 I C -0.583 175.608 176.117 0.123 0.000 1.017 185 I CA -0.608 60.751 61.300 0.098 0.000 1.098 185 I CB 2.227 40.265 38.000 0.063 0.000 1.279 185 I HN -0.037 nan 8.210 nan 0.000 0.437 186 T N 3.234 117.879 114.554 0.153 0.000 2.841 186 T HA 0.630 4.980 4.350 0.000 0.000 0.283 186 T C -0.152 174.611 174.700 0.105 0.000 1.000 186 T CA -0.548 61.649 62.100 0.162 0.000 0.977 186 T CB 1.754 70.788 68.868 0.278 0.000 0.979 186 T HN 0.915 nan 8.240 nan 0.000 0.446 187 T N 0.279 114.883 114.554 0.084 0.000 2.916 187 T HA 0.867 5.217 4.350 0.000 0.000 0.292 187 T C -0.816 173.917 174.700 0.054 0.000 1.064 187 T CA -0.929 61.207 62.100 0.060 0.000 1.011 187 T CB 1.729 70.625 68.868 0.047 0.000 1.152 187 T HN 0.710 nan 8.240 nan 0.000 0.510 188 I N 0.282 120.879 120.570 0.045 0.000 2.753 188 I HA 0.646 4.817 4.170 0.000 0.000 0.291 188 I C -1.811 174.332 176.117 0.044 0.000 1.425 188 I CA -0.737 60.588 61.300 0.042 0.000 1.039 188 I CB 1.475 39.496 38.000 0.035 0.000 1.349 188 I HN 1.223 nan 8.210 nan 0.000 0.430 189 A N 5.267 128.110 122.820 0.039 0.000 2.498 189 A HA 0.915 5.236 4.320 0.000 0.000 0.298 189 A C -1.397 176.209 177.584 0.036 0.000 1.075 189 A CA -0.448 51.612 52.037 0.038 0.000 0.714 189 A CB 2.094 21.107 19.000 0.021 0.000 1.299 189 A HN 0.650 nan 8.150 nan 0.000 0.407 190 Q N 0.454 120.280 119.800 0.044 0.000 2.443 190 Q HA 0.445 4.785 4.340 0.000 0.000 0.258 190 Q C -2.000 174.029 176.000 0.049 0.000 0.967 190 Q CA -0.393 55.435 55.803 0.041 0.000 0.951 190 Q CB 1.737 30.504 28.738 0.049 0.000 1.459 190 Q HN 0.800 nan 8.270 nan 0.000 0.415 191 V N 3.907 123.838 119.914 0.028 0.000 2.479 191 V HA 0.442 4.562 4.120 0.000 0.000 0.281 191 V C -0.363 175.768 176.094 0.061 0.000 1.031 191 V CA 0.015 62.332 62.300 0.028 0.000 1.038 191 V CB 0.879 32.703 31.823 0.001 0.000 0.981 191 V HN 0.599 nan 8.190 nan 0.000 0.478 192 V N 4.235 124.224 119.914 0.124 0.000 2.569 192 V HA 0.315 4.435 4.120 0.000 0.000 0.301 192 V C -0.371 175.826 176.094 0.170 0.000 1.044 192 V CA -0.772 61.606 62.300 0.131 0.000 0.874 192 V CB 2.024 33.935 31.823 0.147 0.000 1.002 192 V HN 0.820 nan 8.190 nan 0.000 0.424 193 D N 4.311 124.756 120.400 0.076 0.000 2.453 193 D HA 0.263 4.903 4.640 0.000 0.000 0.223 193 D C 1.161 177.461 176.300 0.001 0.000 1.183 193 D CA -0.012 54.017 54.000 0.048 0.000 0.933 193 D CB 1.037 41.825 40.800 -0.021 0.000 1.038 193 D HN 0.494 nan 8.370 nan 0.000 0.513 194 L N 2.935 124.173 121.223 0.026 0.000 2.127 194 L HA -0.175 4.166 4.340 0.000 0.000 0.211 194 L C 2.394 179.195 176.870 -0.115 0.000 1.089 194 L CA 0.985 55.799 54.840 -0.042 0.000 0.757 194 L CB -0.217 41.794 42.059 -0.081 0.000 0.899 194 L HN 0.327 nan 8.230 nan 0.000 0.434 195 K N 0.337 120.547 120.400 -0.317 0.000 2.148 195 K HA -0.137 4.183 4.320 0.000 0.000 0.204 195 K C 2.027 178.296 176.600 -0.550 0.000 1.050 195 K CA 1.229 56.982 56.287 -0.889 0.000 0.942 195 K CB 0.011 31.931 32.500 -0.966 0.000 0.724 195 K HN 0.284 nan 8.250 nan 0.000 0.446 196 A N 0.342 123.001 122.820 -0.269 0.000 2.081 196 A HA 0.018 4.338 4.320 0.000 0.000 0.214 196 A C 1.436 178.993 177.584 -0.046 0.000 1.158 196 A CA 0.749 52.698 52.037 -0.147 0.000 0.724 196 A CB 0.117 19.052 19.000 -0.107 0.000 0.826 196 A HN 0.084 nan 8.150 nan 0.000 0.463 197 K N -0.908 119.482 120.400 -0.017 0.000 2.355 197 K HA 0.446 4.766 4.320 0.000 0.000 0.198 197 K C -0.189 176.497 176.600 0.144 0.000 1.039 197 K CA 0.265 56.581 56.287 0.048 0.000 1.075 197 K CB 0.424 32.927 32.500 0.006 0.000 0.870 197 K HN 0.402 nan 8.250 nan 0.000 0.540 198 L N 1.551 122.859 121.223 0.143 0.000 2.376 198 L HA 0.423 4.763 4.340 0.000 0.000 0.258 198 L C -2.507 174.583 176.870 0.366 0.000 1.013 198 L CA -2.174 52.766 54.840 0.167 0.000 0.822 198 L CB 2.765 44.859 42.059 0.058 0.000 1.388 198 L HN -0.181 nan 8.230 nan 0.000 0.413 199 P HA 0.152 nan 4.420 nan 0.000 0.276 199 P C -0.213 177.114 177.300 0.044 0.000 1.261 199 P CA -0.292 62.936 63.100 0.214 0.000 0.800 199 P CB 0.961 32.691 31.700 0.051 0.000 1.066 200 E N -0.052 119.873 120.200 -0.459 0.000 2.110 200 E HA -0.141 4.209 4.350 0.000 0.000 0.193 200 E C 0.463 176.831 176.600 -0.387 0.000 0.988 200 E CA 1.185 57.016 56.400 -0.948 0.000 0.804 200 E CB -0.072 29.023 29.700 -1.007 0.000 0.745 200 E HN 0.363 nan 8.360 nan 0.000 0.458 201 R N 0.496 120.860 120.500 -0.225 0.000 2.407 201 R HA 0.367 4.707 4.340 0.000 0.000 0.303 201 R C -0.533 175.702 176.300 -0.108 0.000 0.981 201 R CA -0.452 55.572 56.100 -0.126 0.000 0.905 201 R CB 1.793 32.029 30.300 -0.106 0.000 1.099 201 R HN -0.061 nan 8.270 nan 0.000 0.459 202 V N -1.563 118.294 119.914 -0.096 0.000 3.202 202 V HA 0.638 4.758 4.120 0.000 0.000 0.306 202 V C -1.132 174.853 176.094 -0.182 0.000 1.283 202 V CA -1.157 61.033 62.300 -0.183 0.000 1.065 202 V CB 2.492 34.137 31.823 -0.297 0.000 1.079 202 V HN 0.611 nan 8.190 nan 0.000 0.448 203 K N 0.650 120.863 120.400 -0.311 0.000 2.422 203 K HA 0.709 5.029 4.320 0.000 0.000 0.251 203 K C -1.972 174.327 176.600 -0.501 0.000 0.933 203 K CA -0.351 55.792 56.287 -0.241 0.000 0.798 203 K CB 2.345 34.732 32.500 -0.188 0.000 1.238 203 K HN 0.594 nan 8.250 nan 0.000 0.428 204 F N 0.325 120.103 119.950 -0.286 0.000 2.425 204 F HA 0.690 5.217 4.527 0.000 0.000 0.331 204 F C 0.973 176.510 175.800 -0.439 0.000 1.085 204 F CA -0.062 57.683 58.000 -0.424 0.000 1.028 204 F CB 2.127 41.045 39.000 -0.136 0.000 1.177 204 F HN 0.672 nan 8.300 nan 0.000 0.487 205 G N 0.852 109.168 108.800 -0.807 0.000 2.427 205 G HA2 0.561 4.521 3.960 0.000 0.000 0.306 205 G HA3 0.561 4.521 3.960 0.000 0.000 0.306 205 G C -2.213 172.072 174.900 -1.025 0.000 1.280 205 G CA -0.780 43.840 45.100 -0.800 0.000 0.837 205 G HN 0.302 nan 8.290 nan 0.000 0.482 206 F N -0.147 119.762 119.950 -0.068 0.000 2.588 206 F HA 0.843 5.371 4.527 0.000 0.000 0.314 206 F C 0.430 176.307 175.800 0.127 0.000 1.069 206 F CA -0.789 57.234 58.000 0.039 0.000 0.931 206 F CB 2.724 41.590 39.000 -0.223 0.000 1.260 206 F HN 0.563 nan 8.300 nan 0.000 0.465 207 S N 1.029 116.797 115.700 0.114 0.000 2.541 207 S HA 0.930 5.400 4.470 0.000 0.000 0.271 207 S C -1.494 172.987 174.600 -0.198 0.000 1.133 207 S CA -0.260 57.855 58.200 -0.142 0.000 0.876 207 S CB 1.514 64.407 63.200 -0.512 0.000 1.105 207 S HN 1.130 nan 8.310 nan 0.000 0.470 208 A N 1.979 124.649 122.820 -0.250 0.000 2.594 208 A HA 0.975 5.295 4.320 0.000 0.000 0.291 208 A C -0.563 176.802 177.584 -0.365 0.000 1.105 208 A CA -0.286 51.514 52.037 -0.395 0.000 0.694 208 A CB 1.450 20.099 19.000 -0.585 0.000 1.291 208 A HN 1.851 nan 8.150 nan 0.000 0.410 209 S N -0.944 114.514 115.700 -0.403 0.000 2.643 209 S HA 0.931 5.401 4.470 0.000 0.000 0.270 209 S C -0.228 174.285 174.600 -0.146 0.000 1.166 209 S CA -0.174 57.887 58.200 -0.231 0.000 0.815 209 S CB 1.062 64.158 63.200 -0.173 0.000 1.139 209 S HN 2.378 nan 8.310 nan 0.000 0.472 210 G N -0.062 108.688 108.800 -0.083 0.000 2.687 210 G HA2 0.759 4.719 3.960 0.000 0.000 0.291 210 G HA3 0.759 4.719 3.960 0.000 0.000 0.291 210 G C -0.606 174.256 174.900 -0.065 0.000 1.420 210 G CA -0.105 44.968 45.100 -0.045 0.000 0.796 210 G HN 1.529 nan 8.290 nan 0.000 0.485 211 S N -1.343 114.315 115.700 -0.070 0.000 2.894 211 S HA 0.527 4.997 4.470 0.000 0.000 0.298 211 S C 1.376 175.947 174.600 -0.049 0.000 1.054 211 S CA -0.190 57.972 58.200 -0.062 0.000 0.903 211 S CB 0.788 63.940 63.200 -0.079 0.000 1.356 211 S HN 0.800 nan 8.310 nan 0.000 0.626 212 L N 0.347 121.559 121.223 -0.020 0.000 2.044 212 L HA 0.243 4.583 4.340 0.000 0.000 0.205 212 L C 2.110 179.038 176.870 0.096 0.000 1.075 212 L CA 1.842 56.695 54.840 0.022 0.000 0.747 212 L CB -0.949 41.126 42.059 0.027 0.000 0.903 212 L HN 0.888 nan 8.230 nan 0.000 0.435 213 G N -1.273 107.575 108.800 0.080 0.000 2.796 213 G HA2 0.118 4.078 3.960 0.000 0.000 0.210 213 G HA3 0.118 4.078 3.960 0.000 0.000 0.210 213 G C 0.675 175.676 174.900 0.167 0.000 1.146 213 G CA 0.393 45.587 45.100 0.157 0.000 0.779 213 G HN 0.460 nan 8.290 nan 0.000 0.535 214 G N 0.428 109.247 108.800 0.031 0.000 2.347 214 G HA2 0.631 4.591 3.960 0.000 0.000 0.314 214 G HA3 0.631 4.591 3.960 0.000 0.000 0.314 214 G C -0.533 174.359 174.900 -0.014 0.000 1.126 214 G CA -0.635 44.464 45.100 -0.001 0.000 0.929 214 G HN 0.247 nan 8.290 nan 0.000 0.441 215 R N 1.385 121.892 120.500 0.011 0.000 2.680 215 R HA 0.608 4.948 4.340 0.000 0.000 0.269 215 R C -0.943 175.346 176.300 -0.019 0.000 1.026 215 R CA -0.905 55.149 56.100 -0.077 0.000 0.889 215 R CB 2.503 32.558 30.300 -0.408 0.000 1.241 215 R HN 0.793 nan 8.270 nan 0.000 0.463 216 Q N 1.128 120.897 119.800 -0.053 0.000 2.776 216 Q HA 0.355 4.695 4.340 0.000 0.000 0.289 216 Q C -1.374 174.473 176.000 -0.254 0.000 0.912 216 Q CA -0.926 54.793 55.803 -0.140 0.000 0.789 216 Q CB 1.057 29.687 28.738 -0.181 0.000 1.498 216 Q HN 0.509 nan 8.270 nan 0.000 0.408 217 I N 2.223 122.668 120.570 -0.209 0.000 2.452 217 I HA 0.188 4.359 4.170 0.000 0.000 0.287 217 I C -0.667 175.293 176.117 -0.262 0.000 1.079 217 I CA -0.127 61.085 61.300 -0.147 0.000 1.387 217 I CB 0.163 38.129 38.000 -0.058 0.000 1.404 217 I HN 0.499 nan 8.210 nan 0.000 0.522 218 H N 6.755 125.830 119.070 0.010 0.000 2.587 218 H HA 0.627 5.183 4.556 0.000 0.000 0.325 218 H C -0.854 174.475 175.328 0.002 0.000 1.012 218 H CA -0.465 55.588 56.048 0.007 0.000 1.213 218 H CB 1.125 30.871 29.762 -0.026 0.000 1.431 218 H HN 0.387 nan 8.280 nan 0.000 0.492 219 L N 3.964 125.261 121.223 0.123 0.000 2.386 219 L HA 0.467 4.807 4.340 0.000 0.000 0.271 219 L C -0.796 176.111 176.870 0.061 0.000 0.993 219 L CA -0.918 53.969 54.840 0.078 0.000 0.819 219 L CB 2.110 44.218 42.059 0.082 0.000 1.294 219 L HN 0.490 nan 8.230 nan 0.000 0.414 220 I N 2.274 122.829 120.570 -0.025 0.000 2.354 220 I HA 0.370 4.540 4.170 0.000 0.000 0.292 220 I C 0.641 176.842 176.117 0.139 0.000 0.989 220 I CA -0.144 61.097 61.300 -0.097 0.000 1.188 220 I CB 1.715 39.463 38.000 -0.420 0.000 1.342 220 I HN 0.730 nan 8.210 nan 0.000 0.457 221 R N 2.877 123.505 120.500 0.214 0.000 2.191 221 R HA 0.174 4.514 4.340 0.000 0.000 0.196 221 R C 0.211 176.707 176.300 0.327 0.000 0.991 221 R CA 0.271 56.532 56.100 0.269 0.000 1.075 221 R CB 0.422 30.809 30.300 0.146 0.000 1.040 221 R HN 0.763 nan 8.270 nan 0.000 0.526 222 S N -1.330 114.580 115.700 0.351 0.000 2.596 222 S HA 0.579 5.049 4.470 0.000 0.000 0.270 222 S C -2.050 172.913 174.600 0.605 0.000 1.155 222 S CA -0.905 57.500 58.200 0.342 0.000 0.827 222 S CB 2.249 65.570 63.200 0.201 0.000 1.130 222 S HN 0.247 nan 8.310 nan 0.000 0.467 223 W N 2.075 123.605 121.300 0.383 0.000 4.000 223 W HA 0.584 5.244 4.660 0.000 0.000 0.302 223 W C -1.424 175.317 176.519 0.371 0.000 1.206 223 W CA -0.403 57.248 57.345 0.509 0.000 1.286 223 W CB 1.256 31.194 29.460 0.797 0.000 1.234 223 W HN 1.179 nan 8.180 nan 0.000 0.477 224 S N 4.371 120.223 115.700 0.253 0.000 2.536 224 S HA 0.909 5.379 4.470 0.000 0.000 0.298 224 S C -1.424 172.954 174.600 -0.371 0.000 1.083 224 S CA -0.599 57.495 58.200 -0.176 0.000 0.995 224 S CB 2.809 65.962 63.200 -0.079 0.000 1.058 224 S HN 0.643 nan 8.310 nan 0.000 0.488 225 F N 0.462 119.788 119.950 -1.040 0.000 2.628 225 F HA 0.643 5.170 4.527 0.000 0.000 0.309 225 F C -1.475 173.799 175.800 -0.877 0.000 1.108 225 F CA -0.072 57.299 58.000 -1.049 0.000 0.971 225 F CB 2.041 40.010 39.000 -1.719 0.000 1.279 225 F HN 0.723 nan 8.300 nan 0.000 0.441 226 T N 3.600 117.521 114.554 -1.056 0.000 3.170 226 T HA 0.497 4.847 4.350 0.000 0.000 0.315 226 T C -1.311 172.976 174.700 -0.687 0.000 0.967 226 T CA -0.742 60.969 62.100 -0.647 0.000 1.024 226 T CB 1.183 69.836 68.868 -0.358 0.000 1.018 226 T HN 0.710 nan 8.240 nan 0.000 0.449 227 S N 2.126 117.572 115.700 -0.423 0.000 2.503 227 S HA 0.867 5.337 4.470 0.000 0.000 0.301 227 S C -0.580 174.019 174.600 -0.002 0.000 1.087 227 S CA -0.699 57.413 58.200 -0.148 0.000 1.042 227 S CB 1.921 65.163 63.200 0.070 0.000 1.043 227 S HN 0.456 nan 8.310 nan 0.000 0.489 228 T N 2.987 117.568 114.554 0.045 0.000 2.879 228 T HA 0.565 4.915 4.350 0.000 0.000 0.290 228 T C -1.465 173.288 174.700 0.089 0.000 0.993 228 T CA -0.468 61.661 62.100 0.049 0.000 0.975 228 T CB 1.204 70.080 68.868 0.014 0.000 0.981 228 T HN 0.678 nan 8.240 nan 0.000 0.439 229 L N 4.707 125.984 121.223 0.090 0.000 2.349 229 L HA 0.630 4.970 4.340 0.000 0.000 0.278 229 L C -0.738 176.178 176.870 0.076 0.000 0.996 229 L CA -0.667 54.236 54.840 0.105 0.000 0.825 229 L CB 0.763 42.896 42.059 0.123 0.000 1.243 229 L HN 0.660 nan 8.230 nan 0.000 0.412 230 I N 4.398 125.011 120.570 0.073 0.000 2.618 230 I HA 0.074 4.244 4.170 0.000 0.000 0.284 230 I C 1.081 177.233 176.117 0.058 0.000 1.146 230 I CA 0.395 61.728 61.300 0.055 0.000 1.425 230 I CB 1.100 39.129 38.000 0.048 0.000 1.383 230 I HN 0.823 nan 8.210 nan 0.000 0.562 231 T N -0.028 114.553 114.554 0.045 0.000 3.044 231 T HA 0.048 4.398 4.350 0.000 0.000 0.250 231 T C 0.680 175.402 174.700 0.037 0.000 1.081 231 T CA -0.034 62.092 62.100 0.042 0.000 1.040 231 T CB 0.203 69.092 68.868 0.034 0.000 0.962 231 T HN 0.632 nan 8.240 nan 0.000 0.506 232 T N 0.000 114.574 114.554 0.033 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.117 62.100 0.029 0.000 1.349 232 T CB 0.000 68.881 68.868 0.022 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658