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 2dvf_1_B 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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 E N 1.708 121.933 120.200 0.042 0.000 2.109 2 E HA 0.624 4.974 4.350 -0.000 0.000 0.278 2 E C -0.768 175.866 176.600 0.057 0.000 0.954 2 E CA -0.114 56.315 56.400 0.048 0.000 0.779 2 E CB 0.990 30.724 29.700 0.056 0.000 1.093 2 E HN 0.532 nan 8.360 nan 0.000 0.401 3 T N 3.300 117.884 114.554 0.049 0.000 2.848 3 T HA 0.360 4.710 4.350 -0.000 0.000 0.285 3 T C -0.937 173.801 174.700 0.062 0.000 0.995 3 T CA -0.534 61.594 62.100 0.047 0.000 0.970 3 T CB 1.460 70.338 68.868 0.016 0.000 0.976 3 T HN 0.200 nan 8.240 nan 0.000 0.441 4 V N 3.590 123.558 119.914 0.090 0.000 2.459 4 V HA 0.856 4.976 4.120 -0.000 0.000 0.295 4 V C -0.251 175.884 176.094 0.069 0.000 1.029 4 V CA -0.565 61.812 62.300 0.128 0.000 0.874 4 V CB 1.664 33.616 31.823 0.215 0.000 0.985 4 V HN 1.087 nan 8.190 nan 0.000 0.438 5 S N 4.815 120.523 115.700 0.013 0.000 2.535 5 S HA 0.886 5.356 4.470 -0.000 0.000 0.272 5 S C -1.135 173.373 174.600 -0.152 0.000 1.149 5 S CA -0.746 57.361 58.200 -0.156 0.000 0.888 5 S CB 1.932 65.039 63.200 -0.156 0.000 1.110 5 S HN 1.028 nan 8.310 nan 0.000 0.463 6 F N -0.407 119.361 119.950 -0.304 0.000 2.745 6 F HA 0.897 5.424 4.527 -0.000 0.000 0.316 6 F C -1.209 174.326 175.800 -0.441 0.000 1.155 6 F CA -0.994 56.740 58.000 -0.444 0.000 0.937 6 F CB 1.172 39.761 39.000 -0.685 0.000 1.361 6 F HN 0.727 nan 8.300 nan 0.000 0.472 7 N N 0.315 118.887 118.700 -0.213 0.000 2.542 7 N HA 0.470 5.210 4.740 -0.000 0.000 0.288 7 N C -2.432 172.894 175.510 -0.307 0.000 1.115 7 N CA -0.423 52.521 53.050 -0.177 0.000 0.924 7 N CB 1.139 39.545 38.487 -0.135 0.000 1.526 7 N HN 0.606 nan 8.380 nan 0.000 0.515 8 F N 2.685 122.674 119.950 0.064 0.000 2.347 8 F HA 0.463 4.989 4.527 -0.000 0.000 0.366 8 F C 1.401 177.084 175.800 -0.194 0.000 1.107 8 F CA -0.801 57.104 58.000 -0.158 0.000 1.058 8 F CB 1.370 40.176 39.000 -0.323 0.000 1.236 8 F HN 0.463 nan 8.300 nan 0.000 0.456 9 N N 0.781 119.467 118.700 -0.023 0.000 2.333 9 N HA -0.022 4.718 4.740 -0.000 0.000 0.178 9 N C 0.339 175.813 175.510 -0.060 0.000 1.018 9 N CA 0.625 53.670 53.050 -0.008 0.000 0.882 9 N CB 0.351 38.837 38.487 -0.001 0.000 0.984 9 N HN 0.576 nan 8.380 nan 0.000 0.434 10 S N -1.095 114.494 115.700 -0.185 0.000 2.656 10 S HA 0.700 5.170 4.470 -0.000 0.000 0.273 10 S C -1.233 173.111 174.600 -0.427 0.000 1.168 10 S CA -0.894 57.203 58.200 -0.171 0.000 0.817 10 S CB 1.367 64.578 63.200 0.018 0.000 1.146 10 S HN -0.057 nan 8.310 nan 0.000 0.475 11 F N 0.784 120.830 119.950 0.161 0.000 2.611 11 F HA 0.838 5.365 4.527 -0.000 0.000 0.324 11 F C 0.134 176.014 175.800 0.133 0.000 1.061 11 F CA -0.400 57.686 58.000 0.142 0.000 0.954 11 F CB 2.459 41.519 39.000 0.099 0.000 1.301 11 F HN 0.902 nan 8.300 nan 0.000 0.482 12 S N -0.647 115.259 115.700 0.342 0.000 2.649 12 S HA 0.353 4.823 4.470 -0.000 0.000 0.274 12 S C -1.378 173.337 174.600 0.192 0.000 1.176 12 S CA -1.185 57.138 58.200 0.206 0.000 0.988 12 S CB 1.071 64.362 63.200 0.151 0.000 1.071 12 S HN 0.684 nan 8.310 nan 0.000 0.478 13 E N 1.478 121.707 120.200 0.047 0.000 2.480 13 E HA 0.437 4.787 4.350 -0.000 0.000 0.258 13 E C 1.060 177.688 176.600 0.045 0.000 0.984 13 E CA 0.069 56.427 56.400 -0.070 0.000 0.930 13 E CB -0.120 29.437 29.700 -0.238 0.000 0.936 13 E HN 1.410 nan 8.360 nan 0.000 0.466 14 G N 3.722 112.594 108.800 0.120 0.000 2.545 14 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.195 14 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.195 14 G C 0.094 175.071 174.900 0.129 0.000 1.009 14 G CA -0.142 45.018 45.100 0.099 0.000 0.703 14 G HN 0.700 nan 8.290 nan 0.000 0.479 15 N N 2.558 121.367 118.700 0.181 0.000 2.427 15 N HA 0.276 5.016 4.740 -0.000 0.000 0.269 15 N C -0.435 175.157 175.510 0.135 0.000 1.235 15 N CA -0.770 52.382 53.050 0.169 0.000 0.934 15 N CB 1.216 39.843 38.487 0.234 0.000 1.121 15 N HN 0.130 nan 8.380 nan 0.000 0.480 16 P HA -0.127 nan 4.420 nan 0.000 0.226 16 P C 0.468 177.751 177.300 -0.029 0.000 1.146 16 P CA 0.724 63.840 63.100 0.028 0.000 0.773 16 P CB 0.125 31.832 31.700 0.013 0.000 0.772 17 A N -0.587 122.234 122.820 0.000 0.000 2.259 17 A HA 0.200 4.520 4.320 -0.000 0.000 0.208 17 A C 1.043 178.548 177.584 -0.131 0.000 1.201 17 A CA 0.198 52.190 52.037 -0.076 0.000 0.824 17 A CB -0.707 18.361 19.000 0.113 0.000 0.838 17 A HN 0.197 nan 8.150 nan 0.000 0.485 18 I N -0.336 120.153 120.570 -0.134 0.000 2.619 18 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 18 I C -1.032 174.857 176.117 -0.380 0.000 1.100 18 I CA -0.567 60.548 61.300 -0.309 0.000 1.043 18 I CB 2.316 40.050 38.000 -0.444 0.000 1.239 18 I HN 0.130 nan 8.210 nan 0.000 0.420 19 N N 5.411 123.856 118.700 -0.424 0.000 2.424 19 N HA 0.505 5.245 4.740 -0.000 0.000 0.271 19 N C -1.478 173.781 175.510 -0.418 0.000 0.985 19 N CA -0.519 52.355 53.050 -0.293 0.000 0.921 19 N CB 1.356 39.737 38.487 -0.176 0.000 1.149 19 N HN 0.253 nan 8.380 nan 0.000 0.492 20 F N 1.511 121.436 119.950 -0.042 0.000 2.420 20 F HA 0.344 4.871 4.527 0.000 0.000 0.342 20 F C 0.435 176.212 175.800 -0.039 0.000 1.113 20 F CA -0.522 57.451 58.000 -0.045 0.000 1.059 20 F CB 1.392 40.364 39.000 -0.046 0.000 1.128 20 F HN 0.184 nan 8.300 nan 0.000 0.475 21 Q N 1.993 121.866 119.800 0.121 0.000 2.321 21 Q HA 0.595 4.934 4.340 -0.000 0.000 0.270 21 Q C 0.331 176.350 176.000 0.033 0.000 1.032 21 Q CA -0.539 55.296 55.803 0.054 0.000 0.784 21 Q CB 2.468 31.215 28.738 0.014 0.000 1.264 21 Q HN 0.939 nan 8.270 nan 0.000 0.448 22 G N 2.592 111.400 108.800 0.014 0.000 2.509 22 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.259 22 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.259 22 G C -0.086 174.809 174.900 -0.009 0.000 1.169 22 G CA 0.026 45.120 45.100 -0.009 0.000 0.953 22 G HN 0.713 nan 8.290 nan 0.000 0.563 23 D N 0.944 121.330 120.400 -0.022 0.000 2.371 23 D HA 0.175 4.815 4.640 -0.000 0.000 0.234 23 D C 1.595 177.883 176.300 -0.020 0.000 1.049 23 D CA 0.717 54.701 54.000 -0.027 0.000 0.907 23 D CB -0.206 40.573 40.800 -0.035 0.000 0.891 23 D HN 0.459 nan 8.370 nan 0.000 0.531 24 V N 0.485 120.401 119.914 0.005 0.000 3.178 24 V HA 0.195 4.315 4.120 -0.000 0.000 0.306 24 V C 0.894 176.957 176.094 -0.052 0.000 1.107 24 V CA 0.313 62.629 62.300 0.026 0.000 1.195 24 V CB 1.118 33.041 31.823 0.167 0.000 0.993 24 V HN 0.202 nan 8.190 nan 0.000 0.493 25 T N 1.893 116.399 114.554 -0.080 0.000 2.893 25 T HA 0.485 4.835 4.350 -0.000 0.000 0.337 25 T C -1.562 173.057 174.700 -0.134 0.000 1.587 25 T CA -0.499 61.506 62.100 -0.158 0.000 1.066 25 T CB 1.591 70.401 68.868 -0.097 0.000 1.414 25 T HN 0.436 nan 8.240 nan 0.000 0.488 26 V N 4.962 124.776 119.914 -0.167 0.000 2.384 26 V HA 0.497 4.617 4.120 -0.000 0.000 0.287 26 V C 0.507 176.587 176.094 -0.024 0.000 1.020 26 V CA -0.826 61.435 62.300 -0.064 0.000 0.850 26 V CB 1.034 32.823 31.823 -0.056 0.000 0.987 26 V HN 0.819 nan 8.190 nan 0.000 0.436 27 L N 3.294 124.526 121.223 0.015 0.000 2.476 27 L HA 0.223 4.563 4.340 -0.000 0.000 0.255 27 L C 1.887 178.777 176.870 0.034 0.000 1.218 27 L CA 0.012 54.864 54.840 0.020 0.000 0.819 27 L CB 0.824 42.901 42.059 0.030 0.000 1.119 27 L HN 0.833 nan 8.230 nan 0.000 0.485 28 S N -0.226 115.490 115.700 0.027 0.000 2.447 28 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 28 S C 1.213 175.839 174.600 0.045 0.000 1.006 28 S CA 0.928 59.147 58.200 0.031 0.000 0.957 28 S CB -0.542 62.670 63.200 0.021 0.000 0.773 28 S HN 0.852 nan 8.310 nan 0.000 0.507 29 N N 1.430 120.161 118.700 0.051 0.000 2.449 29 N HA 0.154 4.894 4.740 -0.000 0.000 0.191 29 N C 1.282 176.844 175.510 0.086 0.000 1.161 29 N CA 0.801 53.887 53.050 0.060 0.000 0.863 29 N CB -0.465 38.054 38.487 0.054 0.000 0.980 29 N HN 0.609 nan 8.380 nan 0.000 0.458 30 G N 0.072 108.935 108.800 0.106 0.000 2.253 30 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.251 30 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.251 30 G C -0.186 174.869 174.900 0.258 0.000 0.998 30 G CA 0.042 45.239 45.100 0.161 0.000 0.621 30 G HN 0.563 nan 8.290 nan 0.000 0.524 31 N N 0.381 119.197 118.700 0.194 0.000 2.518 31 N HA 0.452 5.192 4.740 -0.000 0.000 0.266 31 N C 0.033 175.623 175.510 0.134 0.000 1.196 31 N CA -0.206 52.962 53.050 0.197 0.000 0.947 31 N CB 0.834 39.392 38.487 0.117 0.000 1.098 31 N HN 0.267 nan 8.380 nan 0.000 0.450 32 I N 1.850 122.453 120.570 0.056 0.000 2.342 32 I HA 0.039 4.209 4.170 -0.000 0.000 0.291 32 I C 0.246 176.341 176.117 -0.036 0.000 1.010 32 I CA -0.211 61.058 61.300 -0.052 0.000 1.308 32 I CB 1.199 39.023 38.000 -0.293 0.000 1.400 32 I HN 0.446 nan 8.210 nan 0.000 0.488 33 Q N 6.419 126.211 119.800 -0.013 0.000 2.368 33 Q HA 0.316 4.656 4.340 -0.000 0.000 0.256 33 Q C 0.153 176.154 176.000 0.002 0.000 0.980 33 Q CA -0.504 55.299 55.803 0.001 0.000 0.887 33 Q CB 1.402 30.141 28.738 0.001 0.000 1.221 33 Q HN 0.742 nan 8.270 nan 0.000 0.458 34 L N 2.204 123.436 121.223 0.013 0.000 2.027 34 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 34 L C 1.180 178.053 176.870 0.006 0.000 1.074 34 L CA 1.286 56.128 54.840 0.002 0.000 0.745 34 L CB -0.283 41.758 42.059 -0.031 0.000 0.898 34 L HN 0.689 nan 8.230 nan 0.000 0.433 35 T N -3.298 111.285 114.554 0.049 0.000 2.940 35 T HA 0.254 4.604 4.350 -0.000 0.000 0.288 35 T C -0.211 174.492 174.700 0.004 0.000 1.033 35 T CA -0.830 61.287 62.100 0.029 0.000 1.033 35 T CB 1.987 70.905 68.868 0.083 0.000 1.079 35 T HN -0.046 nan 8.240 nan 0.000 0.496 36 N N 1.342 120.028 118.700 -0.024 0.000 2.419 36 N HA 0.123 4.863 4.740 -0.000 0.000 0.264 36 N C 0.343 175.817 175.510 -0.060 0.000 1.031 36 N CA -0.649 52.378 53.050 -0.038 0.000 0.951 36 N CB 0.907 39.369 38.487 -0.042 0.000 1.101 36 N HN 0.444 nan 8.380 nan 0.000 0.488 37 L N 3.350 124.538 121.223 -0.059 0.000 2.551 37 L HA 0.094 4.434 4.340 -0.000 0.000 0.228 37 L C 1.487 178.283 176.870 -0.123 0.000 1.153 37 L CA 0.712 55.494 54.840 -0.096 0.000 0.851 37 L CB -0.653 41.378 42.059 -0.047 0.000 0.959 37 L HN 0.593 nan 8.230 nan 0.000 0.451 38 N N -1.191 117.462 118.700 -0.078 0.000 2.250 38 N HA 0.062 4.802 4.740 -0.000 0.000 0.190 38 N C 0.494 175.966 175.510 -0.064 0.000 1.116 38 N CA 0.111 53.129 53.050 -0.053 0.000 0.881 38 N CB 0.979 39.458 38.487 -0.014 0.000 1.006 38 N HN 0.297 nan 8.380 nan 0.000 0.491 39 K N 0.900 121.252 120.400 -0.079 0.000 2.118 39 K HA 0.365 4.685 4.320 -0.000 0.000 0.264 39 K C -0.397 176.146 176.600 -0.094 0.000 1.000 39 K CA -0.395 55.850 56.287 -0.069 0.000 0.929 39 K CB 2.104 34.569 32.500 -0.059 0.000 1.021 39 K HN -0.275 nan 8.250 nan 0.000 0.463 40 V N 2.978 122.851 119.914 -0.069 0.000 2.481 40 V HA 0.080 4.200 4.120 -0.000 0.000 0.286 40 V C 0.178 176.232 176.094 -0.067 0.000 1.042 40 V CA -0.318 61.940 62.300 -0.070 0.000 0.928 40 V CB 0.759 32.559 31.823 -0.039 0.000 0.986 40 V HN 0.951 nan 8.190 nan 0.000 0.462 41 N N 2.010 120.664 118.700 -0.077 0.000 2.740 41 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 41 N C 0.247 175.713 175.510 -0.075 0.000 1.062 41 N CA 0.516 53.522 53.050 -0.072 0.000 0.704 41 N CB -0.354 38.099 38.487 -0.057 0.000 0.968 41 N HN 0.674 nan 8.380 nan 0.000 0.547 42 S N 0.268 115.920 115.700 -0.080 0.000 2.562 42 S HA 0.407 4.877 4.470 -0.000 0.000 0.281 42 S C 0.025 174.576 174.600 -0.082 0.000 1.333 42 S CA -0.168 57.988 58.200 -0.073 0.000 1.052 42 S CB 0.883 64.042 63.200 -0.069 0.000 0.884 42 S HN 0.189 nan 8.310 nan 0.000 0.506 43 V N 3.667 123.532 119.914 -0.080 0.000 2.668 43 V HA 0.715 4.835 4.120 -0.000 0.000 0.304 43 V C 0.353 176.398 176.094 -0.081 0.000 1.071 43 V CA -0.393 61.845 62.300 -0.103 0.000 0.894 43 V CB 1.805 33.557 31.823 -0.118 0.000 1.008 43 V HN 1.040 nan 8.190 nan 0.000 0.425 44 G N 4.289 113.037 108.800 -0.087 0.000 2.687 44 G HA2 0.787 4.746 3.960 -0.000 0.000 0.301 44 G HA3 0.787 4.746 3.960 -0.000 0.000 0.301 44 G C -1.142 173.728 174.900 -0.050 0.000 1.416 44 G CA -0.745 44.327 45.100 -0.046 0.000 1.005 44 G HN 0.561 nan 8.290 nan 0.000 0.509 45 R N 0.578 121.071 120.500 -0.011 0.000 2.744 45 R HA 0.716 5.056 4.340 -0.000 0.000 0.279 45 R C -1.649 174.661 176.300 0.018 0.000 0.977 45 R CA -0.920 55.190 56.100 0.016 0.000 0.906 45 R CB 2.974 33.290 30.300 0.026 0.000 1.197 45 R HN 0.412 nan 8.270 nan 0.000 0.463 46 V N 4.399 124.306 119.914 -0.012 0.000 2.656 46 V HA 0.642 4.762 4.120 -0.000 0.000 0.307 46 V C -1.276 174.719 176.094 -0.166 0.000 1.051 46 V CA -0.665 61.534 62.300 -0.169 0.000 0.893 46 V CB 1.875 33.561 31.823 -0.228 0.000 0.999 46 V HN 0.580 nan 8.190 nan 0.000 0.426 47 L N 4.993 126.092 121.223 -0.207 0.000 2.376 47 L HA 0.521 4.861 4.340 -0.000 0.000 0.258 47 L C -1.408 175.457 176.870 -0.008 0.000 1.013 47 L CA -0.993 53.772 54.840 -0.125 0.000 0.822 47 L CB 2.204 44.168 42.059 -0.159 0.000 1.388 47 L HN 0.686 nan 8.230 nan 0.000 0.413 48 Y N 1.059 121.356 120.300 -0.004 0.000 2.436 48 Y HA 0.246 4.796 4.550 -0.000 0.000 0.336 48 Y C 1.041 176.858 175.900 -0.139 0.000 1.049 48 Y CA -0.272 57.749 58.100 -0.132 0.000 1.294 48 Y CB 1.526 39.836 38.460 -0.250 0.000 1.179 48 Y HN 0.693 nan 8.280 nan 0.000 0.520 49 A N 6.337 128.833 122.820 -0.540 0.000 2.032 49 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 49 A C 1.209 178.532 177.584 -0.434 0.000 1.165 49 A CA 1.313 53.092 52.037 -0.430 0.000 0.645 49 A CB -0.547 18.232 19.000 -0.370 0.000 0.807 49 A HN 0.789 nan 8.150 nan 0.000 0.453 50 M N 1.359 120.530 119.600 -0.715 0.000 2.209 50 M HA 0.329 4.809 4.480 -0.000 0.000 0.355 50 M C -2.581 173.667 176.300 -0.087 0.000 1.171 50 M CA -2.574 52.508 55.300 -0.364 0.000 1.069 50 M CB 1.657 34.049 32.600 -0.347 0.000 1.622 50 M HN -0.042 nan 8.290 nan 0.000 0.459 51 P HA 0.143 nan 4.420 nan 0.000 0.275 51 P C -1.265 176.093 177.300 0.096 0.000 1.227 51 P CA -0.297 62.818 63.100 0.024 0.000 0.781 51 P CB 0.962 32.651 31.700 -0.018 0.000 0.906 52 V N 4.985 124.998 119.914 0.164 0.000 2.459 52 V HA 0.305 4.425 4.120 -0.000 0.000 0.295 52 V C 0.995 177.198 176.094 0.181 0.000 1.029 52 V CA -0.727 61.706 62.300 0.221 0.000 0.874 52 V CB 1.472 33.510 31.823 0.359 0.000 0.985 52 V HN 0.462 nan 8.190 nan 0.000 0.438 53 R N 4.483 125.066 120.500 0.139 0.000 2.272 53 R HA 0.283 4.623 4.340 -0.000 0.000 0.334 53 R C 1.111 177.516 176.300 0.175 0.000 1.117 53 R CA -0.117 56.032 56.100 0.083 0.000 0.966 53 R CB 0.408 30.727 30.300 0.033 0.000 1.049 53 R HN 0.835 nan 8.270 nan 0.000 0.477 54 I N 0.639 121.347 120.570 0.229 0.000 3.251 54 I HA 0.165 4.335 4.170 -0.000 0.000 0.277 54 I C 0.202 176.598 176.117 0.465 0.000 1.268 54 I CA 0.033 61.560 61.300 0.379 0.000 1.449 54 I CB 0.001 38.260 38.000 0.432 0.000 1.083 54 I HN 0.356 nan 8.210 nan 0.000 0.464 55 W N 0.597 121.975 121.300 0.129 0.000 3.153 55 W HA 0.600 5.260 4.660 -0.000 0.000 0.316 55 W C -1.866 174.700 176.519 0.078 0.000 1.255 55 W CA -1.194 56.214 57.345 0.104 0.000 1.192 55 W CB 0.646 30.166 29.460 0.100 0.000 1.400 55 W HN -0.194 nan 8.180 nan 0.000 0.568 56 S N 0.870 116.726 115.700 0.260 0.000 2.473 56 S HA 0.377 4.847 4.470 -0.000 0.000 0.307 56 S C 0.920 175.636 174.600 0.193 0.000 1.094 56 S CA 0.224 58.453 58.200 0.048 0.000 1.070 56 S CB 1.625 64.871 63.200 0.077 0.000 1.019 56 S HN 0.710 nan 8.310 nan 0.000 0.480 57 S N 4.286 119.979 115.700 -0.012 0.000 2.453 57 S HA 0.041 4.511 4.470 -0.000 0.000 0.231 57 S C 1.711 176.397 174.600 0.143 0.000 1.005 57 S CA 0.599 58.902 58.200 0.171 0.000 0.949 57 S CB -0.508 62.711 63.200 0.032 0.000 0.774 57 S HN 0.889 nan 8.310 nan 0.000 0.510 58 A N 2.850 125.720 122.820 0.083 0.000 1.838 58 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 58 A C 2.608 180.245 177.584 0.088 0.000 1.273 58 A CA 1.937 54.016 52.037 0.069 0.000 0.602 58 A CB -1.737 17.288 19.000 0.041 0.000 0.934 58 A HN 0.675 nan 8.150 nan 0.000 0.461 59 T N -3.480 111.128 114.554 0.090 0.000 2.788 59 T HA 0.245 4.595 4.350 -0.000 0.000 0.268 59 T C 1.638 176.408 174.700 0.115 0.000 1.044 59 T CA 1.840 63.995 62.100 0.090 0.000 1.139 59 T CB -0.658 68.262 68.868 0.086 0.000 0.867 59 T HN 2.002 nan 8.240 nan 0.000 0.454 60 G N 1.371 110.279 108.800 0.179 0.000 2.176 60 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 60 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 60 G C -0.096 174.917 174.900 0.188 0.000 0.979 60 G CA 0.014 45.237 45.100 0.205 0.000 0.641 60 G HN 0.745 nan 8.290 nan 0.000 0.530 61 N N -0.514 118.297 118.700 0.184 0.000 2.482 61 N HA 0.462 5.202 4.740 -0.000 0.000 0.260 61 N C -0.228 175.427 175.510 0.241 0.000 1.236 61 N CA -0.084 53.064 53.050 0.162 0.000 0.938 61 N CB 1.539 40.102 38.487 0.126 0.000 1.128 61 N HN 0.077 nan 8.380 nan 0.000 0.448 62 V N 1.287 121.321 119.914 0.200 0.000 2.555 62 V HA 0.531 4.651 4.120 -0.000 0.000 0.302 62 V C 0.308 176.549 176.094 0.244 0.000 1.038 62 V CA -0.767 61.696 62.300 0.271 0.000 0.887 62 V CB 1.383 33.336 31.823 0.217 0.000 0.991 62 V HN 0.802 nan 8.190 nan 0.000 0.434 63 A N 3.728 126.734 122.820 0.309 0.000 2.310 63 A HA 0.761 5.081 4.320 -0.000 0.000 0.260 63 A C 0.343 178.107 177.584 0.299 0.000 1.112 63 A CA -0.133 52.066 52.037 0.271 0.000 0.804 63 A CB 0.507 19.687 19.000 0.300 0.000 1.081 63 A HN 0.752 nan 8.150 nan 0.000 0.499 64 S N -1.269 114.558 115.700 0.212 0.000 2.599 64 S HA 0.810 5.280 4.470 -0.000 0.000 0.294 64 S C -1.107 173.594 174.600 0.168 0.000 1.094 64 S CA -0.295 57.977 58.200 0.120 0.000 0.931 64 S CB 1.250 64.427 63.200 -0.038 0.000 1.093 64 S HN 0.965 nan 8.310 nan 0.000 0.488 65 F N 0.537 120.532 119.950 0.074 0.000 2.645 65 F HA 0.888 5.415 4.527 -0.000 0.000 0.310 65 F C -1.866 173.838 175.800 -0.160 0.000 1.102 65 F CA -1.387 56.511 58.000 -0.171 0.000 0.952 65 F CB 0.868 39.676 39.000 -0.320 0.000 1.326 65 F HN 0.413 nan 8.300 nan 0.000 0.456 66 L N 1.911 123.125 121.223 -0.016 0.000 2.409 66 L HA 0.834 5.174 4.340 -0.000 0.000 0.272 66 L C -0.997 175.824 176.870 -0.081 0.000 0.980 66 L CA 0.049 54.882 54.840 -0.012 0.000 0.826 66 L CB 1.916 43.922 42.059 -0.088 0.000 1.268 66 L HN 1.069 nan 8.230 nan 0.000 0.407 67 T N 2.797 117.411 114.554 0.101 0.000 2.956 67 T HA 0.790 5.140 4.350 -0.000 0.000 0.312 67 T C -1.380 173.416 174.700 0.160 0.000 1.151 67 T CA -0.274 61.914 62.100 0.148 0.000 1.024 67 T CB 1.268 70.374 68.868 0.396 0.000 1.140 67 T HN 0.664 nan 8.240 nan 0.000 0.473 68 S N 2.520 118.347 115.700 0.212 0.000 2.536 68 S HA 0.917 5.387 4.470 -0.000 0.000 0.287 68 S C -1.462 173.344 174.600 0.344 0.000 1.101 68 S CA -0.653 57.600 58.200 0.089 0.000 0.950 68 S CB 0.843 64.059 63.200 0.027 0.000 1.056 68 S HN 0.674 nan 8.310 nan 0.000 0.481 69 F N -0.536 119.543 119.950 0.216 0.000 2.715 69 F HA 0.899 5.426 4.527 -0.000 0.000 0.318 69 F C -0.655 175.166 175.800 0.034 0.000 1.141 69 F CA -1.115 57.009 58.000 0.207 0.000 0.950 69 F CB 1.068 40.181 39.000 0.188 0.000 1.374 69 F HN 0.468 nan 8.300 nan 0.000 0.477 70 S N 0.841 116.718 115.700 0.295 0.000 2.548 70 S HA 0.849 5.319 4.470 -0.000 0.000 0.276 70 S C -1.321 173.324 174.600 0.075 0.000 1.129 70 S CA -0.640 57.579 58.200 0.032 0.000 0.931 70 S CB 1.598 64.795 63.200 -0.005 0.000 1.068 70 S HN 1.194 nan 8.310 nan 0.000 0.480 71 F N -0.326 119.635 119.950 0.018 0.000 2.691 71 F HA 0.925 5.452 4.527 -0.000 0.000 0.334 71 F C -0.442 175.358 175.800 0.001 0.000 1.107 71 F CA -1.100 56.875 58.000 -0.042 0.000 0.991 71 F CB 1.047 39.974 39.000 -0.122 0.000 1.400 71 F HN 0.777 nan 8.300 nan 0.000 0.503 72 E N 0.819 121.244 120.200 0.375 0.000 2.366 72 E HA 0.532 4.882 4.350 -0.000 0.000 0.278 72 E C -1.963 174.775 176.600 0.231 0.000 0.923 72 E CA -0.989 55.556 56.400 0.242 0.000 0.761 72 E CB 2.268 32.034 29.700 0.109 0.000 1.231 72 E HN 0.823 nan 8.360 nan 0.000 0.443 73 M N 3.940 123.647 119.600 0.177 0.000 2.060 73 M HA 0.304 4.783 4.480 -0.000 0.000 0.275 73 M C -1.023 175.285 176.300 0.015 0.000 0.919 73 M CA -0.575 54.765 55.300 0.067 0.000 0.970 73 M CB 1.876 34.548 32.600 0.119 0.000 1.670 73 M HN 0.221 nan 8.290 nan 0.000 0.440 74 K N 2.402 122.788 120.400 -0.025 0.000 2.235 74 K HA 0.330 4.650 4.320 -0.000 0.000 0.266 74 K C -0.716 175.864 176.600 -0.033 0.000 0.980 74 K CA -0.584 55.692 56.287 -0.017 0.000 0.849 74 K CB 1.248 33.744 32.500 -0.006 0.000 1.098 74 K HN 0.463 nan 8.250 nan 0.000 0.445 75 D N 3.281 123.674 120.400 -0.013 0.000 2.363 75 D HA 0.195 4.835 4.640 -0.000 0.000 0.240 75 D C 0.426 176.735 176.300 0.015 0.000 1.236 75 D CA 0.170 54.171 54.000 0.001 0.000 0.927 75 D CB 0.634 41.443 40.800 0.014 0.000 1.150 75 D HN 0.593 nan 8.370 nan 0.000 0.458 76 I N -3.585 117.011 120.570 0.045 0.000 2.913 76 I HA 0.420 4.590 4.170 -0.000 0.000 0.302 76 I C -0.778 175.392 176.117 0.088 0.000 1.246 76 I CA -1.200 60.140 61.300 0.067 0.000 1.010 76 I CB 2.550 40.605 38.000 0.091 0.000 1.259 76 I HN 0.023 nan 8.210 nan 0.000 0.434 77 K N 2.562 122.995 120.400 0.054 0.000 2.205 77 K HA 0.350 4.670 4.320 -0.000 0.000 0.279 77 K C -0.881 175.696 176.600 -0.039 0.000 1.027 77 K CA -0.289 55.996 56.287 -0.002 0.000 0.932 77 K CB 0.957 33.447 32.500 -0.016 0.000 1.032 77 K HN 0.764 nan 8.250 nan 0.000 0.466 78 D N 3.155 123.391 120.400 -0.273 0.000 2.772 78 D HA 0.140 4.780 4.640 -0.000 0.000 0.272 78 D C -0.964 175.146 176.300 -0.317 0.000 1.314 78 D CA -0.221 53.625 54.000 -0.257 0.000 0.835 78 D CB 0.007 40.648 40.800 -0.265 0.000 1.080 78 D HN 0.321 nan 8.370 nan 0.000 0.482 79 Y N 0.582 120.889 120.300 0.011 0.000 2.480 79 Y HA 0.424 4.974 4.550 -0.000 0.000 0.323 79 Y C 0.577 176.495 175.900 0.030 0.000 1.267 79 Y CA -1.067 57.044 58.100 0.018 0.000 1.336 79 Y CB 0.656 39.123 38.460 0.012 0.000 1.361 79 Y HN -0.201 nan 8.280 nan 0.000 0.518 80 D N 1.489 122.033 120.400 0.240 0.000 2.198 80 D HA 0.271 4.911 4.640 -0.000 0.000 0.245 80 D C -2.698 173.704 176.300 0.170 0.000 1.079 80 D CA -1.663 52.445 54.000 0.181 0.000 0.854 80 D CB 0.944 41.873 40.800 0.214 0.000 1.148 80 D HN 0.108 nan 8.370 nan 0.000 0.456 81 P HA 0.191 nan 4.420 nan 0.000 0.257 81 P C -1.226 176.175 177.300 0.168 0.000 1.269 81 P CA 0.385 63.549 63.100 0.106 0.000 1.122 81 P CB 0.232 31.978 31.700 0.077 0.000 1.285 82 A N 2.845 125.760 122.820 0.158 0.000 2.609 82 A HA 0.450 4.770 4.320 -0.000 0.000 0.291 82 A C -0.100 177.619 177.584 0.224 0.000 1.096 82 A CA -0.483 51.676 52.037 0.203 0.000 0.684 82 A CB 0.959 20.052 19.000 0.154 0.000 1.282 82 A HN 0.232 nan 8.150 nan 0.000 0.412 83 D N -0.713 119.811 120.400 0.207 0.000 2.392 83 D HA 0.439 5.079 4.640 -0.000 0.000 0.206 83 D C 0.749 177.140 176.300 0.152 0.000 1.046 83 D CA 1.640 55.719 54.000 0.132 0.000 0.865 83 D CB 0.775 41.581 40.800 0.010 0.000 0.969 83 D HN 1.281 nan 8.370 nan 0.000 0.509 84 G N -0.187 108.713 108.800 0.167 0.000 2.347 84 G HA2 0.056 4.016 3.960 -0.000 0.000 0.341 84 G HA3 0.056 4.016 3.960 -0.000 0.000 0.341 84 G C -1.579 173.204 174.900 -0.195 0.000 1.287 84 G CA -0.987 44.178 45.100 0.108 0.000 0.984 84 G HN 0.033 nan 8.290 nan 0.000 0.526 85 I N 0.399 120.912 120.570 -0.094 0.000 2.608 85 I HA 0.708 4.878 4.170 -0.000 0.000 0.295 85 I C -0.331 175.811 176.117 0.041 0.000 1.049 85 I CA -0.957 60.246 61.300 -0.162 0.000 1.063 85 I CB 2.207 39.998 38.000 -0.349 0.000 1.248 85 I HN 0.642 nan 8.210 nan 0.000 0.424 86 I N 5.226 125.813 120.570 0.029 0.000 2.533 86 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 86 I C -1.533 174.738 176.117 0.256 0.000 1.056 86 I CA -0.674 60.696 61.300 0.117 0.000 1.057 86 I CB 2.012 39.965 38.000 -0.079 0.000 1.240 86 I HN 0.461 nan 8.210 nan 0.000 0.423 87 F N 9.706 129.768 119.950 0.187 0.000 2.411 87 F HA 0.636 5.163 4.527 -0.000 0.000 0.350 87 F C -1.190 174.694 175.800 0.140 0.000 1.114 87 F CA -0.663 57.327 58.000 -0.017 0.000 1.135 87 F CB 0.750 39.789 39.000 0.065 0.000 1.120 87 F HN 0.316 nan 8.300 nan 0.000 0.495 88 F N 5.180 124.608 119.950 -0.870 0.000 2.643 88 F HA 0.801 5.328 4.527 -0.000 0.000 0.314 88 F C -1.932 173.387 175.800 -0.803 0.000 1.096 88 F CA -2.296 55.314 58.000 -0.651 0.000 0.953 88 F CB 0.900 39.687 39.000 -0.355 0.000 1.345 88 F HN 0.260 nan 8.300 nan 0.000 0.468 89 I N 1.930 122.132 120.570 -0.614 0.000 2.498 89 I HA 0.830 5.000 4.170 -0.000 0.000 0.290 89 I C -0.434 175.455 176.117 -0.380 0.000 1.032 89 I CA -0.925 59.864 61.300 -0.852 0.000 1.073 89 I CB 1.595 39.051 38.000 -0.906 0.000 1.251 89 I HN 1.044 nan 8.210 nan 0.000 0.426 90 A N 6.675 129.262 122.820 -0.388 0.000 2.583 90 A HA 0.895 5.215 4.320 -0.000 0.000 0.289 90 A C -2.963 174.476 177.584 -0.241 0.000 1.151 90 A CA -1.703 50.221 52.037 -0.189 0.000 0.695 90 A CB 1.537 20.555 19.000 0.030 0.000 1.290 90 A HN 0.374 nan 8.150 nan 0.000 0.419 91 P HA 0.100 nan 4.420 nan 0.000 0.268 91 P C 0.417 177.638 177.300 -0.132 0.000 1.208 91 P CA 0.227 63.201 63.100 -0.210 0.000 0.777 91 P CB 0.408 31.968 31.700 -0.234 0.000 0.875 92 E N 1.789 121.928 120.200 -0.102 0.000 2.265 92 E HA -0.234 4.115 4.350 -0.000 0.000 0.196 92 E C 0.810 177.373 176.600 -0.063 0.000 0.996 92 E CA 1.122 57.472 56.400 -0.083 0.000 0.832 92 E CB -0.612 29.047 29.700 -0.068 0.000 0.756 92 E HN 0.490 nan 8.360 nan 0.000 0.491 93 D N 1.556 121.927 120.400 -0.049 0.000 2.363 93 D HA -0.096 4.544 4.640 -0.000 0.000 0.226 93 D C 0.600 176.886 176.300 -0.022 0.000 1.020 93 D CA 0.394 54.376 54.000 -0.030 0.000 0.892 93 D CB -0.473 40.319 40.800 -0.014 0.000 0.900 93 D HN 0.001 nan 8.370 nan 0.000 0.531 94 T N 0.482 115.019 114.554 -0.028 0.000 2.923 94 T HA 0.004 4.354 4.350 -0.000 0.000 0.304 94 T C -0.139 174.560 174.700 -0.002 0.000 1.044 94 T CA 0.445 62.542 62.100 -0.004 0.000 1.141 94 T CB 0.477 69.357 68.868 0.020 0.000 1.023 94 T HN 0.129 nan 8.240 nan 0.000 0.533 95 Q N 2.841 122.637 119.800 -0.006 0.000 2.626 95 Q HA 0.414 4.754 4.340 -0.000 0.000 0.300 95 Q C -0.349 175.624 176.000 -0.045 0.000 0.988 95 Q CA -0.840 54.952 55.803 -0.018 0.000 0.761 95 Q CB 1.653 30.379 28.738 -0.019 0.000 1.494 95 Q HN 0.712 nan 8.270 nan 0.000 0.439 96 I N 2.786 123.320 120.570 -0.060 0.000 2.618 96 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 96 I C -1.879 174.189 176.117 -0.081 0.000 1.146 96 I CA -1.363 59.878 61.300 -0.098 0.000 1.425 96 I CB 0.097 38.043 38.000 -0.090 0.000 1.383 96 I HN 0.178 nan 8.210 nan 0.000 0.562 97 P HA -0.040 nan 4.420 nan 0.000 0.261 97 P C -0.498 176.771 177.300 -0.051 0.000 1.173 97 P CA -0.116 62.943 63.100 -0.068 0.000 0.760 97 P CB 0.413 32.063 31.700 -0.083 0.000 0.783 98 A N 3.792 126.592 122.820 -0.033 0.000 2.545 98 A HA 0.405 4.725 4.320 -0.000 0.000 0.253 98 A C 1.462 179.030 177.584 -0.027 0.000 1.074 98 A CA 0.559 52.580 52.037 -0.027 0.000 0.760 98 A CB -1.249 17.741 19.000 -0.017 0.000 1.005 98 A HN 0.943 nan 8.150 nan 0.000 0.506 99 G N 2.038 110.821 108.800 -0.028 0.000 2.198 99 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.257 99 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.257 99 G C 0.426 175.307 174.900 -0.032 0.000 1.042 99 G CA 0.510 45.594 45.100 -0.026 0.000 0.791 99 G HN 1.695 nan 8.290 nan 0.000 0.502 100 S N -0.488 115.185 115.700 -0.045 0.000 2.537 100 S HA 0.352 4.822 4.470 -0.000 0.000 0.286 100 S C 1.897 176.467 174.600 -0.049 0.000 1.299 100 S CA 0.118 58.284 58.200 -0.057 0.000 1.067 100 S CB 0.053 63.202 63.200 -0.085 0.000 0.864 100 S HN 1.094 nan 8.310 nan 0.000 0.494 101 I N 2.877 123.423 120.570 -0.040 0.000 3.793 101 I HA 0.358 4.528 4.170 -0.000 0.000 0.315 101 I C 1.326 177.414 176.117 -0.048 0.000 1.275 101 I CA 0.091 61.372 61.300 -0.033 0.000 1.214 101 I CB -1.154 36.840 38.000 -0.010 0.000 1.018 101 I HN 0.837 nan 8.210 nan 0.000 0.439 102 G N 2.169 110.928 108.800 -0.069 0.000 2.646 102 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.324 102 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.324 102 G C 0.946 175.801 174.900 -0.075 0.000 1.195 102 G CA 0.935 45.980 45.100 -0.091 0.000 0.976 102 G HN 1.296 nan 8.290 nan 0.000 0.546 103 G N -0.512 108.242 108.800 -0.077 0.000 2.660 103 G HA2 0.079 4.039 3.960 -0.000 0.000 0.338 103 G HA3 0.079 4.039 3.960 -0.000 0.000 0.338 103 G C 1.896 176.776 174.900 -0.034 0.000 1.336 103 G CA 2.493 47.547 45.100 -0.075 0.000 0.990 103 G HN 2.397 nan 8.290 nan 0.000 0.537 104 G N -0.510 108.335 108.800 0.074 0.000 2.708 104 G HA2 0.196 4.156 3.960 -0.000 0.000 0.210 104 G HA3 0.196 4.156 3.960 -0.000 0.000 0.210 104 G C 1.740 176.636 174.900 -0.007 0.000 1.141 104 G CA 2.076 47.285 45.100 0.181 0.000 0.788 104 G HN 1.732 nan 8.290 nan 0.000 0.531 105 T N -1.359 113.143 114.554 -0.086 0.000 3.085 105 T HA 0.105 4.455 4.350 -0.000 0.000 0.263 105 T C 1.683 176.213 174.700 -0.282 0.000 1.127 105 T CA 0.530 62.483 62.100 -0.245 0.000 1.103 105 T CB -0.237 68.523 68.868 -0.180 0.000 0.921 105 T HN 0.448 nan 8.240 nan 0.000 0.510 106 L N -0.011 121.076 121.223 -0.226 0.000 4.739 106 L HA -0.253 4.087 4.340 -0.000 0.000 0.437 106 L C 1.509 178.158 176.870 -0.368 0.000 1.117 106 L CA 0.581 55.256 54.840 -0.275 0.000 0.970 106 L CB -2.359 39.533 42.059 -0.278 0.000 1.965 106 L HN 0.690 nan 8.230 nan 0.000 0.872 107 G N -0.925 107.671 108.800 -0.340 0.000 2.157 107 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 107 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 107 G C 0.401 174.999 174.900 -0.503 0.000 0.979 107 G CA 0.539 45.421 45.100 -0.363 0.000 0.650 107 G HN 1.069 nan 8.290 nan 0.000 0.529 108 V N -2.208 117.328 119.914 -0.629 0.000 3.330 108 V HA 0.717 4.837 4.120 -0.000 0.000 0.309 108 V C 0.590 176.331 176.094 -0.587 0.000 1.481 108 V CA 0.983 62.782 62.300 -0.835 0.000 1.068 108 V CB 0.095 30.981 31.823 -1.563 0.000 0.935 108 V HN 1.484 nan 8.190 nan 0.000 0.453 109 S N 0.288 115.778 115.700 -0.349 0.000 2.651 109 S HA 0.703 5.173 4.470 -0.000 0.000 0.279 109 S C -0.850 173.685 174.600 -0.108 0.000 1.148 109 S CA -0.216 57.896 58.200 -0.146 0.000 0.837 109 S CB 2.167 65.304 63.200 -0.104 0.000 1.138 109 S HN 0.456 nan 8.310 nan 0.000 0.478 110 D N 0.313 120.688 120.400 -0.043 0.000 2.440 110 D HA 0.307 4.947 4.640 -0.000 0.000 0.269 110 D C 1.140 177.447 176.300 0.012 0.000 1.249 110 D CA -0.319 53.670 54.000 -0.018 0.000 1.055 110 D CB -0.880 39.923 40.800 0.006 0.000 1.104 110 D HN 0.438 nan 8.370 nan 0.000 0.561 111 T N -0.908 113.675 114.554 0.048 0.000 2.849 111 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 111 T C 1.409 176.238 174.700 0.215 0.000 1.066 111 T CA 0.969 63.137 62.100 0.114 0.000 1.130 111 T CB -0.102 68.808 68.868 0.071 0.000 0.864 111 T HN 0.289 nan 8.240 nan 0.000 0.481 112 K N 0.327 120.820 120.400 0.155 0.000 2.366 112 K HA 0.163 4.483 4.320 -0.000 0.000 0.198 112 K C 1.740 178.490 176.600 0.251 0.000 1.044 112 K CA 0.725 57.133 56.287 0.203 0.000 0.973 112 K CB -0.161 32.401 32.500 0.103 0.000 0.767 112 K HN 0.507 nan 8.250 nan 0.000 0.475 113 G N 0.382 109.207 108.800 0.042 0.000 2.148 113 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.203 113 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.203 113 G C 0.115 174.968 174.900 -0.078 0.000 0.993 113 G CA 0.105 45.049 45.100 -0.260 0.000 0.661 113 G HN 0.531 nan 8.290 nan 0.000 0.518 114 A N -0.530 122.293 122.820 0.005 0.000 2.306 114 A HA 1.076 5.396 4.320 -0.000 0.000 0.330 114 A C 0.644 178.294 177.584 0.111 0.000 1.146 114 A CA 0.387 52.454 52.037 0.049 0.000 0.827 114 A CB 1.775 20.788 19.000 0.021 0.000 1.178 114 A HN 2.038 nan 8.150 nan 0.000 0.490 115 G N -0.895 108.018 108.800 0.188 0.000 2.495 115 G HA2 0.454 4.414 3.960 -0.000 0.000 0.294 115 G HA3 0.454 4.414 3.960 -0.000 0.000 0.294 115 G C -1.622 173.461 174.900 0.305 0.000 1.397 115 G CA -0.698 44.571 45.100 0.280 0.000 0.790 115 G HN 0.962 nan 8.290 nan 0.000 0.486 116 H N -0.053 119.153 119.070 0.226 0.000 2.685 116 H HA 0.609 5.165 4.556 -0.000 0.000 0.286 116 H C -0.505 174.977 175.328 0.257 0.000 1.102 116 H CA -0.666 55.455 56.048 0.122 0.000 1.254 116 H CB 0.180 29.986 29.762 0.073 0.000 1.397 116 H HN 0.632 nan 8.280 nan 0.000 0.473 117 F N 1.815 121.836 119.950 0.119 0.000 3.032 117 F HA 0.423 4.950 4.527 -0.000 0.000 0.331 117 F C -2.640 173.153 175.800 -0.012 0.000 1.125 117 F CA -1.104 56.898 58.000 0.002 0.000 0.873 117 F CB 0.403 39.411 39.000 0.013 0.000 1.374 117 F HN 0.046 nan 8.300 nan 0.000 0.452 118 V N 1.089 121.016 119.914 0.022 0.000 2.760 118 V HA 0.963 5.083 4.120 -0.000 0.000 0.309 118 V C -0.117 176.067 176.094 0.150 0.000 1.077 118 V CA 0.050 62.315 62.300 -0.059 0.000 0.910 118 V CB 1.349 33.116 31.823 -0.095 0.000 1.008 118 V HN 1.466 nan 8.190 nan 0.000 0.424 119 G N 2.303 111.214 108.800 0.185 0.000 2.608 119 G HA2 0.616 4.576 3.960 -0.000 0.000 0.291 119 G HA3 0.616 4.576 3.960 -0.000 0.000 0.291 119 G C -1.981 173.026 174.900 0.180 0.000 1.425 119 G CA -0.512 44.706 45.100 0.197 0.000 0.787 119 G HN 0.547 nan 8.290 nan 0.000 0.484 120 V N 1.306 121.352 119.914 0.220 0.000 2.350 120 V HA 0.418 4.538 4.120 -0.000 0.000 0.285 120 V C 0.011 176.047 176.094 -0.097 0.000 1.014 120 V CA -0.706 61.651 62.300 0.094 0.000 0.831 120 V CB 0.750 32.719 31.823 0.242 0.000 1.000 120 V HN 0.913 nan 8.190 nan 0.000 0.433 121 E N 3.923 123.997 120.200 -0.210 0.000 2.242 121 E HA 0.596 4.946 4.350 -0.000 0.000 0.275 121 E C -1.419 174.845 176.600 -0.560 0.000 1.002 121 E CA -0.664 55.592 56.400 -0.241 0.000 0.841 121 E CB 1.418 31.067 29.700 -0.084 0.000 1.109 121 E HN 0.434 nan 8.360 nan 0.000 0.394 122 F N 1.711 121.606 119.950 -0.092 0.000 2.366 122 F HA 0.208 4.735 4.527 -0.000 0.000 0.357 122 F C -0.110 175.683 175.800 -0.011 0.000 1.107 122 F CA -0.907 57.019 58.000 -0.123 0.000 1.208 122 F CB 0.830 39.690 39.000 -0.233 0.000 1.464 122 F HN 0.448 nan 8.300 nan 0.000 0.501 123 D N 1.396 121.758 120.400 -0.063 0.000 2.343 123 D HA 0.076 4.716 4.640 -0.000 0.000 0.255 123 D C 1.125 177.452 176.300 0.045 0.000 1.187 123 D CA 0.383 54.309 54.000 -0.123 0.000 0.875 123 D CB 1.337 41.792 40.800 -0.575 0.000 1.136 123 D HN 0.532 nan 8.370 nan 0.000 0.469 124 T N 0.826 115.484 114.554 0.174 0.000 3.044 124 T HA 0.117 4.467 4.350 -0.000 0.000 0.260 124 T C 0.065 174.901 174.700 0.227 0.000 1.019 124 T CA -0.345 61.876 62.100 0.202 0.000 0.921 124 T CB -0.101 68.896 68.868 0.215 0.000 1.053 124 T HN 0.310 nan 8.240 nan 0.000 0.533 125 Y N 1.265 121.638 120.300 0.121 0.000 2.421 125 Y HA 0.603 5.153 4.550 -0.000 0.000 0.339 125 Y C -0.590 175.408 175.900 0.164 0.000 0.996 125 Y CA -1.490 56.685 58.100 0.125 0.000 1.046 125 Y CB 2.353 40.878 38.460 0.108 0.000 1.226 125 Y HN 0.036 nan 8.280 nan 0.000 0.445 126 S N 4.778 120.368 115.700 -0.183 0.000 2.405 126 S HA 0.268 4.738 4.470 -0.000 0.000 0.291 126 S C -0.891 173.817 174.600 0.179 0.000 1.137 126 S CA -0.363 57.857 58.200 0.034 0.000 1.061 126 S CB -0.774 62.382 63.200 -0.073 0.000 1.001 126 S HN 0.682 nan 8.310 nan 0.000 0.507 127 N N 2.796 121.693 118.700 0.328 0.000 2.527 127 N HA 0.174 4.914 4.740 -0.000 0.000 0.236 127 N C 1.111 176.680 175.510 0.098 0.000 0.999 127 N CA -0.237 52.971 53.050 0.263 0.000 0.935 127 N CB 1.420 40.099 38.487 0.320 0.000 1.132 127 N HN 0.623 nan 8.380 nan 0.000 0.511 128 S N 1.773 117.496 115.700 0.038 0.000 2.382 128 S HA -0.229 4.241 4.470 -0.000 0.000 0.228 128 S C 1.545 176.105 174.600 -0.067 0.000 1.027 128 S CA 0.921 59.119 58.200 -0.002 0.000 0.991 128 S CB -0.223 62.974 63.200 -0.006 0.000 0.823 128 S HN 0.679 nan 8.310 nan 0.000 0.469 129 E N 0.385 120.464 120.200 -0.202 0.000 2.396 129 E HA -0.189 4.161 4.350 -0.000 0.000 0.200 129 E C 0.301 176.693 176.600 -0.347 0.000 1.023 129 E CA 0.973 57.170 56.400 -0.338 0.000 0.857 129 E CB -0.473 28.904 29.700 -0.538 0.000 0.775 129 E HN 0.789 nan 8.360 nan 0.000 0.525 130 Y N 0.401 120.735 120.300 0.057 0.000 2.641 130 Y HA 0.292 4.842 4.550 -0.000 0.000 0.248 130 Y C 0.069 175.996 175.900 0.045 0.000 1.170 130 Y CA -1.098 57.035 58.100 0.054 0.000 1.201 130 Y CB 0.097 38.600 38.460 0.072 0.000 1.232 130 Y HN -0.101 nan 8.280 nan 0.000 0.537 131 N N 1.185 119.962 118.700 0.127 0.000 2.758 131 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 131 N C -1.107 174.436 175.510 0.055 0.000 1.076 131 N CA 0.911 54.004 53.050 0.072 0.000 0.696 131 N CB -0.903 37.620 38.487 0.059 0.000 0.979 131 N HN 0.350 nan 8.380 nan 0.000 0.550 132 D N 0.721 121.172 120.400 0.084 0.000 2.372 132 D HA 0.246 4.886 4.640 -0.000 0.000 0.243 132 D C -1.683 174.573 176.300 -0.074 0.000 1.121 132 D CA -0.798 53.221 54.000 0.030 0.000 0.898 132 D CB 0.575 41.497 40.800 0.203 0.000 1.202 132 D HN 0.100 nan 8.370 nan 0.000 0.428 133 P HA 0.038 nan 4.420 nan 0.000 0.271 133 P C -1.773 175.504 177.300 -0.039 0.000 1.238 133 P CA -0.707 62.291 63.100 -0.169 0.000 0.794 133 P CB 0.168 31.699 31.700 -0.281 0.000 0.959 134 P HA -0.051 nan 4.420 nan 0.000 0.225 134 P C 0.426 177.748 177.300 0.037 0.000 1.156 134 P CA 1.232 64.337 63.100 0.009 0.000 0.787 134 P CB 0.032 31.733 31.700 0.002 0.000 0.802 135 T N -2.852 111.753 114.554 0.084 0.000 2.919 135 T HA 0.345 4.695 4.350 -0.000 0.000 0.282 135 T C -0.110 174.742 174.700 0.253 0.000 1.020 135 T CA -0.739 61.432 62.100 0.118 0.000 0.994 135 T CB 0.868 69.795 68.868 0.099 0.000 1.180 135 T HN -0.287 nan 8.240 nan 0.000 0.566 136 D N 1.702 122.229 120.400 0.212 0.000 2.400 136 D HA 0.303 4.943 4.640 -0.000 0.000 0.238 136 D C 0.397 176.966 176.300 0.448 0.000 1.157 136 D CA 0.702 54.866 54.000 0.272 0.000 0.889 136 D CB 0.192 41.078 40.800 0.142 0.000 1.199 136 D HN 0.825 nan 8.370 nan 0.000 0.436 137 H N -2.798 116.521 119.070 0.416 0.000 2.932 137 H HA 0.541 5.097 4.556 -0.000 0.000 0.307 137 H C -1.634 173.859 175.328 0.274 0.000 1.391 137 H CA -0.936 55.335 56.048 0.371 0.000 1.130 137 H CB 0.161 30.042 29.762 0.198 0.000 1.836 137 H HN 0.123 nan 8.280 nan 0.000 0.522 138 V N 0.213 120.225 119.914 0.163 0.000 2.604 138 V HA 0.691 4.811 4.120 -0.000 0.000 0.305 138 V C 0.280 176.366 176.094 -0.013 0.000 1.043 138 V CA 0.051 62.235 62.300 -0.194 0.000 0.888 138 V CB 1.519 33.120 31.823 -0.370 0.000 0.995 138 V HN 1.075 nan 8.190 nan 0.000 0.429 139 G N 4.089 112.843 108.800 -0.077 0.000 2.667 139 G HA2 0.665 4.625 3.960 -0.000 0.000 0.298 139 G HA3 0.665 4.625 3.960 -0.000 0.000 0.298 139 G C -1.379 173.514 174.900 -0.012 0.000 1.377 139 G CA -0.618 44.502 45.100 0.032 0.000 0.964 139 G HN 0.409 nan 8.290 nan 0.000 0.493 140 I N 1.999 122.582 120.570 0.022 0.000 2.325 140 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 140 I C -0.783 175.352 176.117 0.030 0.000 1.019 140 I CA -0.664 60.657 61.300 0.036 0.000 1.302 140 I CB 1.211 39.237 38.000 0.044 0.000 1.401 140 I HN 0.284 nan 8.210 nan 0.000 0.485 141 D N 5.920 126.343 120.400 0.040 0.000 2.192 141 D HA 0.433 5.073 4.640 -0.000 0.000 0.246 141 D C -0.427 175.785 176.300 -0.148 0.000 1.042 141 D CA -0.206 53.794 54.000 0.000 0.000 0.847 141 D CB 2.772 43.663 40.800 0.151 0.000 1.186 141 D HN 0.079 nan 8.370 nan 0.000 0.461 142 V N 3.897 123.667 119.914 -0.240 0.000 2.340 142 V HA 0.200 4.320 4.120 -0.000 0.000 0.277 142 V C -0.095 175.733 176.094 -0.445 0.000 1.017 142 V CA -0.870 61.237 62.300 -0.321 0.000 0.820 142 V CB 0.496 32.222 31.823 -0.162 0.000 1.028 142 V HN 0.566 nan 8.190 nan 0.000 0.436 143 N N 1.780 119.966 118.700 -0.856 0.000 2.747 143 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 143 N C -0.050 175.225 175.510 -0.392 0.000 1.107 143 N CA 1.537 54.170 53.050 -0.695 0.000 0.707 143 N CB -0.782 37.529 38.487 -0.293 0.000 1.054 143 N HN 0.869 nan 8.380 nan 0.000 0.555 144 S N -1.724 113.750 115.700 -0.377 0.000 2.675 144 S HA 0.308 4.778 4.470 -0.000 0.000 0.297 144 S C 0.453 175.102 174.600 0.081 0.000 1.035 144 S CA -0.215 57.972 58.200 -0.022 0.000 0.852 144 S CB 0.770 63.937 63.200 -0.055 0.000 1.051 144 S HN 0.391 nan 8.310 nan 0.000 0.451 145 V N 0.189 120.117 119.914 0.023 0.000 3.573 145 V HA 0.353 4.473 4.120 -0.000 0.000 0.270 145 V C 0.754 176.848 176.094 0.000 0.000 1.221 145 V CA 1.090 63.372 62.300 -0.030 0.000 1.163 145 V CB -0.370 31.293 31.823 -0.267 0.000 0.847 145 V HN 0.798 nan 8.190 nan 0.000 0.468 146 D N 2.416 122.826 120.400 0.017 0.000 2.558 146 D HA 0.142 4.782 4.640 -0.000 0.000 0.221 146 D C 0.206 176.532 176.300 0.043 0.000 1.143 146 D CA 0.153 54.197 54.000 0.073 0.000 1.010 146 D CB 0.216 41.065 40.800 0.082 0.000 1.068 146 D HN 0.504 nan 8.370 nan 0.000 0.511 147 S N 0.964 116.699 115.700 0.058 0.000 2.631 147 S HA -0.088 4.382 4.470 -0.000 0.000 0.311 147 S C 1.785 176.397 174.600 0.019 0.000 1.254 147 S CA -0.564 57.662 58.200 0.044 0.000 1.039 147 S CB 1.464 64.708 63.200 0.074 0.000 0.753 147 S HN 0.331 nan 8.310 nan 0.000 0.494 148 V N 2.283 122.201 119.914 0.006 0.000 3.041 148 V HA 0.120 4.240 4.120 -0.000 0.000 0.260 148 V C 0.898 176.997 176.094 0.008 0.000 1.105 148 V CA 1.381 63.681 62.300 -0.001 0.000 1.125 148 V CB -0.739 31.077 31.823 -0.011 0.000 0.730 148 V HN 0.828 nan 8.190 nan 0.000 0.479 149 K N -0.012 120.398 120.400 0.017 0.000 2.598 149 K HA 0.432 4.752 4.320 -0.000 0.000 0.271 149 K C -1.253 175.367 176.600 0.033 0.000 0.947 149 K CA -0.132 56.167 56.287 0.020 0.000 0.854 149 K CB 2.216 34.729 32.500 0.022 0.000 1.401 149 K HN 0.166 nan 8.250 nan 0.000 0.415 150 T N -1.312 113.261 114.554 0.031 0.000 2.843 150 T HA 0.627 4.977 4.350 -0.000 0.000 0.302 150 T C -1.491 173.249 174.700 0.068 0.000 1.232 150 T CA -0.787 61.350 62.100 0.062 0.000 1.009 150 T CB 1.712 70.584 68.868 0.006 0.000 1.254 150 T HN 0.380 nan 8.240 nan 0.000 0.504 151 V N 1.717 121.702 119.914 0.119 0.000 2.686 151 V HA 0.650 4.770 4.120 -0.000 0.000 0.306 151 V C -2.915 173.309 176.094 0.217 0.000 1.065 151 V CA -2.394 59.984 62.300 0.129 0.000 0.894 151 V CB 2.042 33.930 31.823 0.108 0.000 1.004 151 V HN 0.868 nan 8.190 nan 0.000 0.424 152 P HA 0.169 nan 4.420 nan 0.000 0.265 152 P C -1.511 176.011 177.300 0.369 0.000 1.187 152 P CA 0.630 63.881 63.100 0.251 0.000 0.766 152 P CB 0.213 32.010 31.700 0.161 0.000 0.820 153 W N 3.197 124.589 121.300 0.155 0.000 3.005 153 W HA 0.493 5.153 4.660 -0.000 0.000 0.343 153 W C -1.928 174.676 176.519 0.141 0.000 1.243 153 W CA -0.479 56.959 57.345 0.154 0.000 1.186 153 W CB 1.288 30.867 29.460 0.198 0.000 1.453 153 W HN 0.179 nan 8.180 nan 0.000 0.575 154 N N 1.622 119.914 118.700 -0.679 0.000 2.352 154 N HA 0.397 5.137 4.740 -0.000 0.000 0.291 154 N C -1.878 172.888 175.510 -1.240 0.000 1.040 154 N CA -0.340 52.305 53.050 -0.674 0.000 0.864 154 N CB 2.267 40.553 38.487 -0.336 0.000 1.440 154 N HN 0.322 nan 8.380 nan 0.000 0.483 155 S N 3.186 118.367 115.700 -0.865 0.000 2.409 155 S HA 0.328 4.798 4.470 -0.000 0.000 0.308 155 S C -0.589 173.837 174.600 -0.290 0.000 1.080 155 S CA -0.584 57.210 58.200 -0.676 0.000 1.081 155 S CB -0.290 62.754 63.200 -0.260 0.000 1.009 155 S HN 0.372 nan 8.310 nan 0.000 0.502 156 V N 5.433 125.207 119.914 -0.233 0.000 2.455 156 V HA 0.222 4.342 4.120 -0.000 0.000 0.273 156 V C 0.910 176.976 176.094 -0.046 0.000 1.045 156 V CA -0.411 61.820 62.300 -0.115 0.000 0.976 156 V CB 1.146 32.913 31.823 -0.093 0.000 0.993 156 V HN 0.902 nan 8.190 nan 0.000 0.475 157 S N 4.485 120.166 115.700 -0.032 0.000 2.546 157 S HA 0.345 4.815 4.470 -0.000 0.000 0.290 157 S C 1.440 176.039 174.600 -0.001 0.000 1.290 157 S CA 0.696 58.891 58.200 -0.008 0.000 1.069 157 S CB -0.011 63.184 63.200 -0.009 0.000 0.846 157 S HN 1.786 nan 8.310 nan 0.000 0.495 158 G N 2.982 111.790 108.800 0.012 0.000 2.212 158 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.266 158 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.266 158 G C 0.291 175.199 174.900 0.014 0.000 0.978 158 G CA 0.260 45.368 45.100 0.013 0.000 0.632 158 G HN 1.479 nan 8.290 nan 0.000 0.537 159 A N 0.001 122.828 122.820 0.012 0.000 2.401 159 A HA 0.669 4.989 4.320 -0.000 0.000 0.259 159 A C 0.485 178.069 177.584 -0.001 0.000 1.103 159 A CA 0.175 52.212 52.037 0.001 0.000 0.789 159 A CB 1.097 20.090 19.000 -0.012 0.000 1.035 159 A HN 1.082 nan 8.150 nan 0.000 0.491 160 V N 3.931 123.829 119.914 -0.027 0.000 2.432 160 V HA 0.269 4.389 4.120 -0.000 0.000 0.271 160 V C 0.098 176.104 176.094 -0.148 0.000 1.046 160 V CA -0.204 62.053 62.300 -0.072 0.000 0.945 160 V CB 1.011 32.806 31.823 -0.046 0.000 0.992 160 V HN 0.600 nan 8.190 nan 0.000 0.471 161 V N 5.769 125.474 119.914 -0.349 0.000 2.472 161 V HA 0.457 4.577 4.120 -0.000 0.000 0.290 161 V C 0.083 175.871 176.094 -0.510 0.000 1.037 161 V CA -0.968 61.047 62.300 -0.474 0.000 0.908 161 V CB 1.699 33.027 31.823 -0.825 0.000 0.985 161 V HN 0.774 nan 8.190 nan 0.000 0.454 162 K N 2.934 123.153 120.400 -0.303 0.000 2.244 162 K HA 0.780 5.100 4.320 -0.000 0.000 0.260 162 K C -1.357 175.073 176.600 -0.283 0.000 0.951 162 K CA -0.541 55.595 56.287 -0.251 0.000 0.826 162 K CB 2.177 34.596 32.500 -0.135 0.000 1.108 162 K HN 0.485 nan 8.250 nan 0.000 0.433 163 V N 1.582 121.244 119.914 -0.421 0.000 2.823 163 V HA 0.471 4.591 4.120 -0.000 0.000 0.312 163 V C -0.518 175.284 176.094 -0.487 0.000 1.072 163 V CA -0.803 61.202 62.300 -0.491 0.000 0.937 163 V CB 2.225 33.565 31.823 -0.805 0.000 1.013 163 V HN 0.768 nan 8.190 nan 0.000 0.430 164 T N 2.774 117.176 114.554 -0.254 0.000 2.937 164 T HA 0.610 4.960 4.350 -0.000 0.000 0.297 164 T C -0.867 173.818 174.700 -0.025 0.000 0.991 164 T CA -0.374 61.644 62.100 -0.137 0.000 0.990 164 T CB 1.692 70.518 68.868 -0.070 0.000 0.991 164 T HN 0.396 nan 8.240 nan 0.000 0.440 165 V N 4.803 124.755 119.914 0.064 0.000 2.540 165 V HA 0.603 4.723 4.120 -0.000 0.000 0.302 165 V C -0.471 175.737 176.094 0.190 0.000 1.035 165 V CA -0.796 61.625 62.300 0.202 0.000 0.873 165 V CB 1.805 33.886 31.823 0.430 0.000 0.992 165 V HN 0.794 nan 8.190 nan 0.000 0.428 166 I N 4.456 125.079 120.570 0.087 0.000 2.465 166 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 166 I C -1.495 174.538 176.117 -0.139 0.000 1.014 166 I CA -0.791 60.483 61.300 -0.044 0.000 1.093 166 I CB 1.985 39.952 38.000 -0.055 0.000 1.267 166 I HN 0.607 nan 8.210 nan 0.000 0.431 167 Y N 5.237 125.182 120.300 -0.592 0.000 2.328 167 Y HA 0.390 4.940 4.550 -0.000 0.000 0.336 167 Y C -0.854 174.824 175.900 -0.369 0.000 0.960 167 Y CA -1.081 56.649 58.100 -0.617 0.000 1.134 167 Y CB 1.362 39.058 38.460 -1.273 0.000 1.166 167 Y HN 0.498 nan 8.280 nan 0.000 0.464 168 D N 2.943 122.849 120.400 -0.822 0.000 2.373 168 D HA 0.196 4.836 4.640 -0.000 0.000 0.227 168 D C 0.768 176.565 176.300 -0.838 0.000 1.091 168 D CA 0.089 53.726 54.000 -0.605 0.000 0.840 168 D CB 1.347 41.938 40.800 -0.349 0.000 1.060 168 D HN 0.564 nan 8.370 nan 0.000 0.502 169 S N 1.749 117.113 115.700 -0.559 0.000 2.399 169 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 169 S C 1.737 176.215 174.600 -0.204 0.000 1.022 169 S CA 0.947 58.951 58.200 -0.325 0.000 0.983 169 S CB -0.215 62.958 63.200 -0.046 0.000 0.803 169 S HN 0.366 nan 8.310 nan 0.000 0.480 170 S N 2.426 118.020 115.700 -0.177 0.000 2.354 170 S HA -0.112 4.358 4.470 -0.000 0.000 0.219 170 S C 2.319 176.848 174.600 -0.119 0.000 1.035 170 S CA 1.869 60.000 58.200 -0.115 0.000 1.037 170 S CB -1.233 61.908 63.200 -0.098 0.000 0.956 170 S HN 0.924 nan 8.310 nan 0.000 0.428 171 T N -0.771 113.692 114.554 -0.152 0.000 3.113 171 T HA 0.198 4.548 4.350 -0.000 0.000 0.256 171 T C 0.455 175.078 174.700 -0.129 0.000 1.131 171 T CA 0.377 62.404 62.100 -0.122 0.000 1.074 171 T CB -0.511 68.289 68.868 -0.113 0.000 0.944 171 T HN 0.416 nan 8.240 nan 0.000 0.516 172 K N 0.989 121.259 120.400 -0.218 0.000 3.129 172 K HA -0.125 4.195 4.320 -0.000 0.000 0.273 172 K C -0.661 175.903 176.600 -0.061 0.000 1.123 172 K CA 0.708 56.909 56.287 -0.143 0.000 0.800 172 K CB -2.500 30.012 32.500 0.021 0.000 1.238 172 K HN 0.481 nan 8.250 nan 0.000 0.492 173 T N 1.219 115.642 114.554 -0.219 0.000 2.806 173 T HA 0.441 4.791 4.350 -0.000 0.000 0.290 173 T C -0.277 174.429 174.700 0.011 0.000 0.966 173 T CA -0.680 61.380 62.100 -0.067 0.000 1.060 173 T CB 1.347 70.162 68.868 -0.089 0.000 0.927 173 T HN 0.206 nan 8.240 nan 0.000 0.485 174 L N 4.304 125.642 121.223 0.192 0.000 2.294 174 L HA 0.602 4.942 4.340 -0.000 0.000 0.283 174 L C -0.036 176.921 176.870 0.146 0.000 1.015 174 L CA -0.187 54.820 54.840 0.277 0.000 0.831 174 L CB 0.953 43.192 42.059 0.301 0.000 1.217 174 L HN 0.704 nan 8.230 nan 0.000 0.420 175 S N 4.123 119.886 115.700 0.105 0.000 2.503 175 S HA 0.910 5.380 4.470 -0.000 0.000 0.301 175 S C -0.800 173.860 174.600 0.101 0.000 1.087 175 S CA -0.704 57.542 58.200 0.076 0.000 1.042 175 S CB 1.899 65.116 63.200 0.029 0.000 1.043 175 S HN 0.397 nan 8.310 nan 0.000 0.489 176 V N 1.434 121.402 119.914 0.090 0.000 2.588 176 V HA 0.839 4.959 4.120 -0.000 0.000 0.304 176 V C -0.151 175.978 176.094 0.058 0.000 1.042 176 V CA -0.710 61.648 62.300 0.096 0.000 0.877 176 V CB 1.530 33.424 31.823 0.119 0.000 0.996 176 V HN 1.234 nan 8.190 nan 0.000 0.425 177 A N 4.425 127.269 122.820 0.039 0.000 2.323 177 A HA 0.797 5.117 4.320 -0.000 0.000 0.305 177 A C -0.788 176.804 177.584 0.013 0.000 1.275 177 A CA -0.471 51.580 52.037 0.024 0.000 0.804 177 A CB 1.102 20.107 19.000 0.009 0.000 1.152 177 A HN 0.664 nan 8.150 nan 0.000 0.487 178 V N 2.521 122.459 119.914 0.041 0.000 2.407 178 V HA 0.472 4.592 4.120 -0.000 0.000 0.278 178 V C 0.257 176.396 176.094 0.075 0.000 1.037 178 V CA -0.161 62.168 62.300 0.048 0.000 0.900 178 V CB 1.594 33.450 31.823 0.056 0.000 0.983 178 V HN 0.840 nan 8.190 nan 0.000 0.459 179 T N 5.056 119.633 114.554 0.037 0.000 2.772 179 T HA 0.354 4.704 4.350 -0.000 0.000 0.288 179 T C 0.062 174.809 174.700 0.079 0.000 0.994 179 T CA -0.533 61.596 62.100 0.049 0.000 0.951 179 T CB 0.358 69.223 68.868 -0.004 0.000 0.933 179 T HN 0.605 nan 8.240 nan 0.000 0.447 180 N N 1.971 120.751 118.700 0.132 0.000 2.445 180 N HA 0.066 4.806 4.740 -0.000 0.000 0.264 180 N C 1.022 176.560 175.510 0.047 0.000 1.227 180 N CA -0.393 52.735 53.050 0.129 0.000 0.963 180 N CB 0.978 39.549 38.487 0.141 0.000 1.188 180 N HN 0.605 nan 8.380 nan 0.000 0.491 181 D N 0.145 120.559 120.400 0.023 0.000 2.221 181 D HA -0.152 4.488 4.640 -0.000 0.000 0.204 181 D C 1.033 177.336 176.300 0.005 0.000 0.982 181 D CA 1.196 55.197 54.000 0.001 0.000 0.857 181 D CB -0.118 40.676 40.800 -0.010 0.000 0.934 181 D HN 0.675 nan 8.370 nan 0.000 0.475 182 N N -1.806 116.902 118.700 0.012 0.000 2.313 182 N HA 0.101 4.841 4.740 -0.000 0.000 0.207 182 N C 1.190 176.711 175.510 0.019 0.000 1.141 182 N CA 0.435 53.493 53.050 0.012 0.000 0.830 182 N CB 0.548 39.041 38.487 0.010 0.000 1.008 182 N HN 0.106 nan 8.380 nan 0.000 0.481 183 G N 0.454 109.267 108.800 0.022 0.000 2.184 183 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 183 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 183 G C -0.546 174.374 174.900 0.034 0.000 0.975 183 G CA 0.371 45.484 45.100 0.023 0.000 0.642 183 G HN 0.499 nan 8.290 nan 0.000 0.536 184 D N 0.512 120.941 120.400 0.049 0.000 2.304 184 D HA 0.602 5.242 4.640 -0.000 0.000 0.247 184 D C 1.170 177.522 176.300 0.087 0.000 1.089 184 D CA 0.051 54.090 54.000 0.064 0.000 0.910 184 D CB 1.038 41.882 40.800 0.073 0.000 1.199 184 D HN 0.663 nan 8.370 nan 0.000 0.426 185 I N -2.195 118.426 120.570 0.084 0.000 2.750 185 I HA 0.693 4.863 4.170 -0.000 0.000 0.308 185 I C -0.539 175.649 176.117 0.118 0.000 1.016 185 I CA -0.661 60.695 61.300 0.093 0.000 1.098 185 I CB 2.266 40.301 38.000 0.058 0.000 1.279 185 I HN 0.057 nan 8.210 nan 0.000 0.454 186 T N 1.709 116.339 114.554 0.127 0.000 2.912 186 T HA 0.661 5.011 4.350 -0.000 0.000 0.299 186 T C -0.436 174.312 174.700 0.081 0.000 1.052 186 T CA -0.651 61.529 62.100 0.132 0.000 0.996 186 T CB 1.919 70.911 68.868 0.206 0.000 1.070 186 T HN 0.934 nan 8.240 nan 0.000 0.465 187 T N -0.179 114.416 114.554 0.069 0.000 2.903 187 T HA 0.840 5.190 4.350 -0.000 0.000 0.299 187 T C -0.973 173.755 174.700 0.046 0.000 1.093 187 T CA -0.879 61.251 62.100 0.050 0.000 1.002 187 T CB 1.756 70.649 68.868 0.042 0.000 1.127 187 T HN 0.742 nan 8.240 nan 0.000 0.488 188 I N 0.850 121.444 120.570 0.040 0.000 2.680 188 I HA 0.663 4.833 4.170 -0.000 0.000 0.291 188 I C -1.550 174.594 176.117 0.045 0.000 1.244 188 I CA -0.815 60.508 61.300 0.038 0.000 1.042 188 I CB 1.541 39.557 38.000 0.027 0.000 1.277 188 I HN 1.190 nan 8.210 nan 0.000 0.423 189 A N 5.459 128.304 122.820 0.042 0.000 2.469 189 A HA 0.916 5.236 4.320 -0.000 0.000 0.299 189 A C -1.350 176.260 177.584 0.044 0.000 1.098 189 A CA -0.447 51.618 52.037 0.046 0.000 0.737 189 A CB 2.097 21.116 19.000 0.032 0.000 1.312 189 A HN 0.600 nan 8.150 nan 0.000 0.414 190 Q N 0.232 120.065 119.800 0.056 0.000 2.403 190 Q HA 0.469 4.809 4.340 -0.000 0.000 0.267 190 Q C -2.139 173.899 176.000 0.065 0.000 0.991 190 Q CA -0.387 55.446 55.803 0.049 0.000 0.906 190 Q CB 1.888 30.655 28.738 0.048 0.000 1.422 190 Q HN 0.730 nan 8.270 nan 0.000 0.400 191 V N 3.758 123.700 119.914 0.046 0.000 2.427 191 V HA 0.529 4.649 4.120 -0.000 0.000 0.268 191 V C -0.505 175.630 176.094 0.067 0.000 1.046 191 V CA -0.262 62.070 62.300 0.054 0.000 0.970 191 V CB 1.114 32.949 31.823 0.020 0.000 1.001 191 V HN 0.603 nan 8.190 nan 0.000 0.476 192 V N 4.451 124.441 119.914 0.126 0.000 2.482 192 V HA 0.312 4.432 4.120 -0.000 0.000 0.295 192 V C -0.169 176.002 176.094 0.128 0.000 1.026 192 V CA -0.725 61.631 62.300 0.093 0.000 0.856 192 V CB 1.950 33.816 31.823 0.072 0.000 1.001 192 V HN 0.835 nan 8.190 nan 0.000 0.424 193 D N 4.767 125.197 120.400 0.051 0.000 2.435 193 D HA 0.194 4.834 4.640 -0.000 0.000 0.230 193 D C 1.169 177.458 176.300 -0.018 0.000 1.215 193 D CA -0.053 53.965 54.000 0.029 0.000 0.947 193 D CB 1.046 41.826 40.800 -0.033 0.000 1.048 193 D HN 0.494 nan 8.370 nan 0.000 0.512 194 L N 3.133 124.365 121.223 0.015 0.000 2.131 194 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 194 L C 2.409 179.210 176.870 -0.114 0.000 1.092 194 L CA 0.903 55.720 54.840 -0.038 0.000 0.759 194 L CB -0.268 41.765 42.059 -0.044 0.000 0.903 194 L HN 0.330 nan 8.230 nan 0.000 0.435 195 K N 0.581 120.773 120.400 -0.347 0.000 2.288 195 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 195 K C 1.947 178.151 176.600 -0.661 0.000 1.048 195 K CA 1.014 56.673 56.287 -1.046 0.000 0.956 195 K CB 0.105 31.886 32.500 -1.199 0.000 0.746 195 K HN 0.256 nan 8.250 nan 0.000 0.461 196 A N 0.401 123.034 122.820 -0.312 0.000 2.095 196 A HA 0.060 4.380 4.320 -0.000 0.000 0.212 196 A C 1.523 179.069 177.584 -0.064 0.000 1.162 196 A CA 0.499 52.432 52.037 -0.173 0.000 0.753 196 A CB 0.141 19.064 19.000 -0.128 0.000 0.840 196 A HN 0.074 nan 8.150 nan 0.000 0.468 197 K N -0.966 119.414 120.400 -0.033 0.000 2.365 197 K HA 0.420 4.740 4.320 -0.000 0.000 0.195 197 K C 0.154 176.848 176.600 0.157 0.000 1.079 197 K CA 0.340 56.645 56.287 0.030 0.000 0.979 197 K CB 0.236 32.724 32.500 -0.019 0.000 0.929 197 K HN 0.398 nan 8.250 nan 0.000 0.523 198 L N 1.842 123.159 121.223 0.156 0.000 2.309 198 L HA 0.424 4.764 4.340 -0.000 0.000 0.261 198 L C -2.353 174.746 176.870 0.382 0.000 1.021 198 L CA -2.263 52.692 54.840 0.191 0.000 0.823 198 L CB 2.345 44.440 42.059 0.061 0.000 1.366 198 L HN -0.141 nan 8.230 nan 0.000 0.423 199 P HA 0.145 nan 4.420 nan 0.000 0.279 199 P C -0.224 177.126 177.300 0.082 0.000 1.282 199 P CA -0.313 62.930 63.100 0.239 0.000 0.788 199 P CB 0.864 32.596 31.700 0.054 0.000 1.139 200 E N -0.170 119.739 120.200 -0.485 0.000 2.077 200 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 200 E C 0.547 176.939 176.600 -0.346 0.000 0.989 200 E CA 1.168 56.995 56.400 -0.956 0.000 0.800 200 E CB -0.079 29.055 29.700 -0.944 0.000 0.746 200 E HN 0.355 nan 8.360 nan 0.000 0.452 201 R N 0.973 121.353 120.500 -0.201 0.000 2.346 201 R HA 0.341 4.681 4.340 -0.000 0.000 0.311 201 R C -0.231 176.030 176.300 -0.065 0.000 0.983 201 R CA -0.358 55.687 56.100 -0.092 0.000 0.880 201 R CB 1.786 32.035 30.300 -0.085 0.000 1.100 201 R HN -0.022 nan 8.270 nan 0.000 0.453 202 V N -1.218 118.678 119.914 -0.029 0.000 3.103 202 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 202 V C -1.013 175.043 176.094 -0.063 0.000 1.322 202 V CA -1.099 61.144 62.300 -0.096 0.000 1.063 202 V CB 2.488 34.199 31.823 -0.186 0.000 1.090 202 V HN 0.625 nan 8.190 nan 0.000 0.462 203 K N 0.255 120.545 120.400 -0.183 0.000 2.464 203 K HA 0.691 5.011 4.320 -0.000 0.000 0.253 203 K C -2.043 174.354 176.600 -0.339 0.000 0.933 203 K CA -0.318 55.902 56.287 -0.112 0.000 0.801 203 K CB 2.420 34.835 32.500 -0.142 0.000 1.271 203 K HN 0.571 nan 8.250 nan 0.000 0.430 204 F N 0.098 119.873 119.950 -0.291 0.000 2.483 204 F HA 0.749 5.276 4.527 -0.000 0.000 0.329 204 F C 0.912 176.407 175.800 -0.508 0.000 1.064 204 F CA -0.115 57.614 58.000 -0.451 0.000 0.986 204 F CB 2.239 41.161 39.000 -0.131 0.000 1.218 204 F HN 0.691 nan 8.300 nan 0.000 0.484 205 G N 0.322 108.596 108.800 -0.877 0.000 2.340 205 G HA2 0.499 4.459 3.960 -0.000 0.000 0.299 205 G HA3 0.499 4.459 3.960 -0.000 0.000 0.299 205 G C -2.282 171.928 174.900 -1.149 0.000 1.291 205 G CA -0.831 43.682 45.100 -0.978 0.000 0.841 205 G HN 0.286 nan 8.290 nan 0.000 0.500 206 F N -0.071 119.767 119.950 -0.187 0.000 2.577 206 F HA 0.856 5.383 4.527 -0.000 0.000 0.318 206 F C 0.468 176.320 175.800 0.087 0.000 1.065 206 F CA -0.823 57.155 58.000 -0.036 0.000 0.929 206 F CB 2.713 41.538 39.000 -0.292 0.000 1.237 206 F HN 0.549 nan 8.300 nan 0.000 0.468 207 S N 1.034 116.802 115.700 0.113 0.000 2.536 207 S HA 0.906 5.376 4.470 -0.000 0.000 0.271 207 S C -1.510 172.955 174.600 -0.225 0.000 1.134 207 S CA -0.321 57.794 58.200 -0.141 0.000 0.897 207 S CB 1.345 64.254 63.200 -0.485 0.000 1.094 207 S HN 1.057 nan 8.310 nan 0.000 0.473 208 A N 2.281 124.938 122.820 -0.273 0.000 2.498 208 A HA 0.954 5.274 4.320 -0.000 0.000 0.298 208 A C -0.490 176.875 177.584 -0.366 0.000 1.075 208 A CA -0.455 51.312 52.037 -0.450 0.000 0.714 208 A CB 1.692 20.293 19.000 -0.665 0.000 1.299 208 A HN 1.612 nan 8.150 nan 0.000 0.407 209 S N -0.281 115.195 115.700 -0.374 0.000 2.607 209 S HA 0.938 5.408 4.470 -0.000 0.000 0.273 209 S C -0.156 174.382 174.600 -0.104 0.000 1.148 209 S CA -0.159 57.920 58.200 -0.202 0.000 0.833 209 S CB 1.484 64.576 63.200 -0.180 0.000 1.130 209 S HN 2.135 nan 8.310 nan 0.000 0.470 210 G N 0.078 108.837 108.800 -0.068 0.000 2.766 210 G HA2 0.771 4.731 3.960 -0.000 0.000 0.288 210 G HA3 0.771 4.731 3.960 -0.000 0.000 0.288 210 G C -0.600 174.247 174.900 -0.088 0.000 1.408 210 G CA -0.254 44.818 45.100 -0.047 0.000 0.852 210 G HN 1.448 nan 8.290 nan 0.000 0.487 211 S N -1.308 114.329 115.700 -0.104 0.000 2.998 211 S HA 0.515 4.985 4.470 -0.000 0.000 0.307 211 S C 1.312 175.857 174.600 -0.092 0.000 1.063 211 S CA -0.435 57.705 58.200 -0.100 0.000 0.895 211 S CB 0.755 63.880 63.200 -0.124 0.000 1.362 211 S HN 0.590 nan 8.310 nan 0.000 0.657 212 L N 0.456 121.648 121.223 -0.052 0.000 1.973 212 L HA 0.173 4.513 4.340 -0.000 0.000 0.208 212 L C 2.190 179.095 176.870 0.060 0.000 1.073 212 L CA 2.058 56.893 54.840 -0.008 0.000 0.746 212 L CB -0.961 41.108 42.059 0.017 0.000 0.891 212 L HN 0.921 nan 8.230 nan 0.000 0.433 213 G N -1.573 107.288 108.800 0.101 0.000 2.986 213 G HA2 0.115 4.075 3.960 -0.000 0.000 0.213 213 G HA3 0.115 4.075 3.960 -0.000 0.000 0.213 213 G C 0.607 175.651 174.900 0.240 0.000 1.156 213 G CA 0.396 45.648 45.100 0.253 0.000 0.763 213 G HN 0.470 nan 8.290 nan 0.000 0.547 214 G N 0.571 109.406 108.800 0.059 0.000 2.428 214 G HA2 0.618 4.578 3.960 -0.000 0.000 0.320 214 G HA3 0.618 4.578 3.960 -0.000 0.000 0.320 214 G C -0.451 174.434 174.900 -0.026 0.000 1.098 214 G CA -0.648 44.475 45.100 0.039 0.000 0.984 214 G HN 0.256 nan 8.290 nan 0.000 0.444 215 R N 1.479 121.977 120.500 -0.004 0.000 2.668 215 R HA 0.572 4.912 4.340 -0.000 0.000 0.272 215 R C -0.726 175.554 176.300 -0.034 0.000 1.019 215 R CA -0.880 55.164 56.100 -0.094 0.000 0.894 215 R CB 2.374 32.443 30.300 -0.385 0.000 1.228 215 R HN 0.765 nan 8.270 nan 0.000 0.460 216 Q N 1.285 121.021 119.800 -0.107 0.000 2.737 216 Q HA 0.475 4.815 4.340 -0.000 0.000 0.307 216 Q C -1.212 174.597 176.000 -0.317 0.000 0.905 216 Q CA -0.989 54.700 55.803 -0.190 0.000 0.753 216 Q CB 1.304 29.901 28.738 -0.235 0.000 1.463 216 Q HN 0.470 nan 8.270 nan 0.000 0.455 217 I N 1.689 122.097 120.570 -0.271 0.000 2.352 217 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 217 I C -0.836 175.104 176.117 -0.295 0.000 1.036 217 I CA -0.442 60.740 61.300 -0.197 0.000 1.336 217 I CB 0.479 38.432 38.000 -0.078 0.000 1.407 217 I HN 0.514 nan 8.210 nan 0.000 0.497 218 H N 6.721 125.786 119.070 -0.009 0.000 2.685 218 H HA 0.543 5.099 4.556 -0.000 0.000 0.307 218 H C -0.828 174.483 175.328 -0.028 0.000 1.017 218 H CA -0.468 55.566 56.048 -0.023 0.000 1.237 218 H CB 0.937 30.664 29.762 -0.057 0.000 1.409 218 H HN 0.383 nan 8.280 nan 0.000 0.488 219 L N 3.812 125.093 121.223 0.096 0.000 2.334 219 L HA 0.478 4.818 4.340 -0.000 0.000 0.276 219 L C -0.546 176.340 176.870 0.028 0.000 1.014 219 L CA -0.995 53.876 54.840 0.052 0.000 0.815 219 L CB 1.878 43.977 42.059 0.066 0.000 1.268 219 L HN 0.505 nan 8.230 nan 0.000 0.428 220 I N 2.541 123.070 120.570 -0.068 0.000 2.382 220 I HA 0.329 4.499 4.170 -0.000 0.000 0.285 220 I C 0.741 176.890 176.117 0.054 0.000 1.007 220 I CA -0.137 61.060 61.300 -0.173 0.000 1.142 220 I CB 1.560 39.249 38.000 -0.518 0.000 1.289 220 I HN 0.719 nan 8.210 nan 0.000 0.453 221 R N 3.077 123.677 120.500 0.167 0.000 2.128 221 R HA 0.132 4.472 4.340 -0.000 0.000 0.211 221 R C 0.284 176.828 176.300 0.407 0.000 1.067 221 R CA 0.459 56.721 56.100 0.270 0.000 1.010 221 R CB 0.289 30.682 30.300 0.156 0.000 0.922 221 R HN 0.736 nan 8.270 nan 0.000 0.457 222 S N -1.422 114.529 115.700 0.419 0.000 2.547 222 S HA 0.487 4.957 4.470 -0.000 0.000 0.270 222 S C -2.073 172.918 174.600 0.651 0.000 1.150 222 S CA -1.015 57.445 58.200 0.433 0.000 0.850 222 S CB 2.042 65.394 63.200 0.252 0.000 1.118 222 S HN 0.273 nan 8.310 nan 0.000 0.461 223 W N 2.457 124.050 121.300 0.489 0.000 3.544 223 W HA 0.647 5.307 4.660 -0.000 0.000 0.326 223 W C -1.372 175.467 176.519 0.533 0.000 1.137 223 W CA -0.355 57.361 57.345 0.617 0.000 1.252 223 W CB 1.522 31.509 29.460 0.879 0.000 1.302 223 W HN 1.187 nan 8.180 nan 0.000 0.467 224 S N 4.722 120.647 115.700 0.374 0.000 2.536 224 S HA 0.904 5.374 4.470 -0.000 0.000 0.298 224 S C -1.456 172.966 174.600 -0.296 0.000 1.083 224 S CA -0.585 57.575 58.200 -0.067 0.000 0.995 224 S CB 2.681 65.874 63.200 -0.012 0.000 1.058 224 S HN 0.714 nan 8.310 nan 0.000 0.488 225 F N 0.438 119.791 119.950 -0.996 0.000 2.650 225 F HA 0.668 5.195 4.527 -0.000 0.000 0.310 225 F C -1.551 173.726 175.800 -0.871 0.000 1.112 225 F CA -0.031 57.363 58.000 -1.010 0.000 0.986 225 F CB 1.786 39.821 39.000 -1.608 0.000 1.285 225 F HN 0.765 nan 8.300 nan 0.000 0.440 226 T N 3.388 117.343 114.554 -0.999 0.000 3.032 226 T HA 0.642 4.992 4.350 -0.000 0.000 0.312 226 T C -1.460 172.811 174.700 -0.714 0.000 1.078 226 T CA -0.733 60.990 62.100 -0.629 0.000 1.028 226 T CB 1.594 70.260 68.868 -0.336 0.000 1.091 226 T HN 0.784 nan 8.240 nan 0.000 0.457 227 S N 1.491 116.977 115.700 -0.356 0.000 2.546 227 S HA 0.883 5.353 4.470 -0.000 0.000 0.274 227 S C -1.036 173.575 174.600 0.018 0.000 1.121 227 S CA -0.768 57.360 58.200 -0.120 0.000 0.887 227 S CB 2.188 65.408 63.200 0.033 0.000 1.094 227 S HN 0.550 nan 8.310 nan 0.000 0.474 228 T N 2.442 117.032 114.554 0.060 0.000 2.921 228 T HA 0.592 4.942 4.350 -0.000 0.000 0.297 228 T C -1.530 173.230 174.700 0.100 0.000 1.013 228 T CA -0.495 61.643 62.100 0.063 0.000 0.990 228 T CB 1.348 70.231 68.868 0.024 0.000 1.023 228 T HN 0.729 nan 8.240 nan 0.000 0.447 229 L N 4.020 125.304 121.223 0.102 0.000 2.319 229 L HA 0.610 4.950 4.340 -0.000 0.000 0.281 229 L C -0.677 176.242 176.870 0.082 0.000 1.005 229 L CA -0.646 54.263 54.840 0.115 0.000 0.828 229 L CB 0.673 42.811 42.059 0.133 0.000 1.227 229 L HN 0.687 nan 8.230 nan 0.000 0.415 230 I N 5.330 125.944 120.570 0.074 0.000 2.578 230 I HA 0.062 4.232 4.170 -0.000 0.000 0.286 230 I C 0.769 176.921 176.117 0.058 0.000 1.126 230 I CA 0.206 61.539 61.300 0.054 0.000 1.380 230 I CB 0.400 38.426 38.000 0.044 0.000 1.408 230 I HN 0.773 nan 8.210 nan 0.000 0.532 231 T N 1.789 116.372 114.554 0.048 0.000 2.849 231 T HA 0.392 4.742 4.350 -0.000 0.000 0.276 231 T C 0.570 175.292 174.700 0.036 0.000 0.971 231 T CA -0.822 61.305 62.100 0.044 0.000 0.949 231 T CB 1.199 70.088 68.868 0.037 0.000 1.093 231 T HN 0.593 nan 8.240 nan 0.000 0.545 232 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 62.116 62.100 0.027 0.000 1.349 232 T CB 0.000 68.883 68.868 0.026 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658