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 3sdp_1_B DATA FIRST_RESID 5 DATA SEQUENCE PPLPYAHDAL QPHISKETLE YHHDKHHNTY VVNLNNLVPG TPEFEGKTLE DATA SEQUENCE EIVKSSSGGI FNNAAQVWNH TFYWNCLSPD AGGQPTGALA DAINAAFGSF DATA SEQUENCE DKFKEEFTKT SVGTFGSGWA WLVKADGSLA LCSTIGAGAP LTSGDTPLLT DATA SEQUENCE CDVWEHAYYI DYRNLRPKYV EAFWNLVNWA FVAEEG 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.365 177.300 0.108 0.000 1.155 5 P CA 0.000 63.156 63.100 0.094 0.000 0.800 5 P CB 0.000 31.746 31.700 0.077 0.000 0.726 6 P HA 0.606 nan 4.420 nan 0.000 0.284 6 P C -0.662 176.763 177.300 0.209 0.000 1.292 6 P CA -0.507 62.692 63.100 0.164 0.000 0.800 6 P CB 1.004 32.819 31.700 0.191 0.000 1.188 7 L N 0.038 121.381 121.223 0.200 0.000 2.527 7 L HA 0.339 4.679 4.340 0.000 0.000 0.261 7 L C -2.092 174.863 176.870 0.142 0.000 1.534 7 L CA -1.272 53.688 54.840 0.201 0.000 0.757 7 L CB -0.429 41.746 42.059 0.192 0.000 0.999 7 L HN 0.301 nan 8.230 nan 0.000 0.517 8 P HA -0.021 nan 4.420 nan 0.000 0.303 8 P C -0.719 176.626 177.300 0.076 0.000 1.403 8 P CA 0.094 63.310 63.100 0.193 0.000 0.887 8 P CB 0.134 32.053 31.700 0.364 0.000 1.583 9 Y N -2.067 118.092 120.300 -0.234 0.000 2.523 9 Y HA 0.023 4.573 4.550 0.000 0.000 0.023 9 Y C -0.029 175.708 175.900 -0.273 0.000 1.717 9 Y CA 0.420 58.239 58.100 -0.469 0.000 1.407 9 Y CB -1.383 36.492 38.460 -0.976 0.000 2.054 9 Y HN 0.852 nan 8.280 nan 0.000 0.257 10 A N 2.737 125.470 122.820 -0.145 0.000 2.447 10 A HA 0.521 4.841 4.320 0.000 0.000 0.348 10 A C -0.000 177.557 177.584 -0.045 0.000 0.760 10 A CA 0.808 52.697 52.037 -0.247 0.000 0.569 10 A CB -0.436 18.491 19.000 -0.122 0.000 1.592 10 A HN 2.562 nan 8.150 nan 0.000 0.368 11 H N -0.110 118.816 119.070 -0.240 0.000 4.549 11 H HA -0.111 4.445 4.556 0.000 0.000 0.102 11 H C -0.140 175.074 175.328 -0.191 0.000 0.621 11 H CA 2.444 58.393 56.048 -0.165 0.000 1.004 11 H CB -1.509 28.181 29.762 -0.120 0.000 0.416 11 H HN 0.895 nan 8.280 nan 0.000 0.784 12 D N -0.075 120.153 120.400 -0.287 0.000 2.624 12 D HA 0.872 5.512 4.640 0.000 0.000 0.257 12 D C 1.237 177.237 176.300 -0.500 0.000 1.167 12 D CA 0.465 54.249 54.000 -0.361 0.000 1.086 12 D CB 0.712 41.373 40.800 -0.231 0.000 1.210 12 D HN 0.570 nan 8.370 nan 0.000 0.631 13 A N -1.555 121.023 122.820 -0.403 0.000 3.554 13 A HA -0.001 4.319 4.320 0.000 0.000 0.158 13 A C 0.569 178.055 177.584 -0.163 0.000 1.302 13 A CA -0.091 51.724 52.037 -0.370 0.000 1.209 13 A CB -1.053 17.757 19.000 -0.316 0.000 0.874 13 A HN 0.249 nan 8.150 nan 0.000 0.414 14 L N 1.565 122.699 121.223 -0.148 0.000 2.590 14 L HA 0.268 4.608 4.340 0.000 0.000 0.227 14 L C 0.833 177.629 176.870 -0.124 0.000 1.099 14 L CA 1.431 56.208 54.840 -0.104 0.000 0.872 14 L CB -0.081 41.924 42.059 -0.091 0.000 1.088 14 L HN 0.758 nan 8.230 nan 0.000 0.479 15 Q N 0.087 119.790 119.800 -0.161 0.000 3.019 15 Q HA -0.237 4.103 4.340 0.000 0.000 0.077 15 Q C -1.833 174.009 176.000 -0.264 0.000 1.589 15 Q CA 0.410 56.084 55.803 -0.214 0.000 0.362 15 Q CB -0.995 27.621 28.738 -0.205 0.000 0.627 15 Q HN 0.082 nan 8.270 nan 0.000 0.332 16 P HA -0.323 nan 4.420 nan 0.000 0.231 16 P C -0.258 176.880 177.300 -0.271 0.000 0.982 16 P CA 2.870 65.762 63.100 -0.346 0.000 1.072 16 P CB -0.507 30.906 31.700 -0.478 0.000 0.706 17 H N -3.886 115.176 119.070 -0.014 0.000 2.596 17 H HA 0.774 5.330 4.556 0.000 0.000 0.240 17 H C -0.396 174.923 175.328 -0.015 0.000 1.406 17 H CA -0.651 55.388 56.048 -0.016 0.000 1.504 17 H CB -0.459 29.300 29.762 -0.006 0.000 1.688 17 H HN 0.032 nan 8.280 nan 0.000 0.546 18 I N 1.891 122.471 120.570 0.017 0.000 2.784 18 I HA 0.044 4.214 4.170 0.000 0.000 0.274 18 I C -0.260 175.844 176.117 -0.021 0.000 1.578 18 I CA -0.361 60.945 61.300 0.009 0.000 1.200 18 I CB 1.383 39.414 38.000 0.052 0.000 1.592 18 I HN 0.655 nan 8.210 nan 0.000 0.409 19 S N 4.626 120.305 115.700 -0.034 0.000 2.611 19 S HA 0.087 4.557 4.470 0.000 0.000 0.252 19 S C 1.011 175.610 174.600 -0.002 0.000 1.369 19 S CA -0.030 58.151 58.200 -0.032 0.000 0.975 19 S CB 0.631 63.800 63.200 -0.051 0.000 0.937 19 S HN 0.835 nan 8.310 nan 0.000 0.584 20 K N -0.542 119.851 120.400 -0.011 0.000 2.361 20 K HA 0.173 4.493 4.320 0.000 0.000 0.194 20 K C 0.986 177.593 176.600 0.012 0.000 1.032 20 K CA 0.296 56.586 56.287 0.006 0.000 1.048 20 K CB -0.058 32.433 32.500 -0.015 0.000 0.842 20 K HN 0.461 nan 8.250 nan 0.000 0.526 21 E N 1.532 121.715 120.200 -0.027 0.000 2.008 21 E HA -0.085 4.265 4.350 0.000 0.000 0.191 21 E C 1.921 178.396 176.600 -0.209 0.000 0.986 21 E CA 2.149 58.479 56.400 -0.117 0.000 0.807 21 E CB -0.823 28.807 29.700 -0.118 0.000 0.766 21 E HN 0.256 nan 8.360 nan 0.000 0.450 22 T N 1.707 116.212 114.554 -0.082 0.000 2.720 22 T HA -0.120 4.230 4.350 0.000 0.000 0.268 22 T C 1.812 176.814 174.700 0.503 0.000 1.037 22 T CA 0.929 63.144 62.100 0.191 0.000 1.144 22 T CB -0.198 68.768 68.868 0.163 0.000 0.864 22 T HN 0.003 nan 8.240 nan 0.000 0.444 23 L N 0.258 121.653 121.223 0.287 0.000 2.044 23 L HA 0.040 4.380 4.340 0.000 0.000 0.205 23 L C 1.004 178.007 176.870 0.222 0.000 1.075 23 L CA 1.387 56.367 54.840 0.234 0.000 0.747 23 L CB -0.454 41.644 42.059 0.065 0.000 0.903 23 L HN 0.288 nan 8.230 nan 0.000 0.435 24 E N -0.813 119.523 120.200 0.227 0.000 2.427 24 E HA 0.046 4.396 4.350 0.000 0.000 0.259 24 E C -0.219 176.553 176.600 0.288 0.000 1.267 24 E CA -0.116 56.431 56.400 0.245 0.000 1.425 24 E CB 0.176 29.998 29.700 0.203 0.000 1.482 24 E HN 0.364 nan 8.360 nan 0.000 0.460 25 Y N -2.920 117.453 120.300 0.121 0.000 2.623 25 Y HA 0.194 4.744 4.550 0.000 0.000 0.274 25 Y C 1.028 176.969 175.900 0.068 0.000 1.126 25 Y CA 0.245 58.384 58.100 0.065 0.000 1.061 25 Y CB -0.035 38.453 38.460 0.048 0.000 1.370 25 Y HN 0.317 nan 8.280 nan 0.000 0.537 26 H N -0.800 118.371 119.070 0.169 0.000 2.520 26 H HA 0.026 4.582 4.556 0.000 0.000 0.279 26 H C 1.761 177.285 175.328 0.327 0.000 0.990 26 H CA 1.118 57.227 56.048 0.103 0.000 1.288 26 H CB 0.182 30.167 29.762 0.372 0.000 1.446 26 H HN 0.513 nan 8.280 nan 0.000 0.538 27 H N 0.201 119.413 119.070 0.236 0.000 2.502 27 H HA -0.037 4.519 4.556 0.000 0.000 0.283 27 H C 1.212 176.675 175.328 0.224 0.000 1.015 27 H CA 1.515 57.617 56.048 0.090 0.000 1.298 27 H CB 0.132 29.583 29.762 -0.519 0.000 1.411 27 H HN 0.388 nan 8.280 nan 0.000 0.556 28 D N -0.112 120.271 120.400 -0.029 0.000 2.354 28 D HA -0.023 4.617 4.640 0.000 0.000 0.209 28 D C 1.436 177.609 176.300 -0.212 0.000 1.015 28 D CA 0.127 54.069 54.000 -0.097 0.000 0.867 28 D CB 0.287 41.057 40.800 -0.050 0.000 0.933 28 D HN 0.405 nan 8.370 nan 0.000 0.520 29 K N 0.296 120.557 120.400 -0.232 0.000 2.217 29 K HA -0.110 4.210 4.320 0.000 0.000 0.202 29 K C 2.106 178.241 176.600 -0.776 0.000 1.051 29 K CA 0.679 56.649 56.287 -0.529 0.000 0.952 29 K CB 0.018 32.095 32.500 -0.704 0.000 0.736 29 K HN 0.337 nan 8.250 nan 0.000 0.453 30 H N -0.730 117.987 119.070 -0.587 0.000 2.415 30 H HA -0.072 4.484 4.556 0.000 0.000 0.297 30 H C 1.045 176.308 175.328 -0.109 0.000 1.048 30 H CA 1.052 56.825 56.048 -0.459 0.000 1.365 30 H CB 0.352 29.995 29.762 -0.199 0.000 1.421 30 H HN 0.240 nan 8.280 nan 0.000 0.533 31 H N 0.495 119.194 119.070 -0.618 0.000 2.549 31 H HA 0.131 4.688 4.556 0.000 0.000 0.253 31 H C 0.024 175.153 175.328 -0.331 0.000 1.170 31 H CA -0.117 55.606 56.048 -0.543 0.000 0.943 31 H CB 0.014 29.277 29.762 -0.832 0.000 1.849 31 H HN 0.530 nan 8.280 nan 0.000 0.603 32 N N 0.429 118.920 118.700 -0.349 0.000 2.782 32 N HA -0.025 4.715 4.740 0.000 0.000 0.244 32 N C 0.315 175.707 175.510 -0.198 0.000 1.029 32 N CA 0.851 53.723 53.050 -0.297 0.000 0.999 32 N CB 0.343 38.681 38.487 -0.248 0.000 1.634 32 N HN 0.171 nan 8.380 nan 0.000 0.478 33 T N -2.584 111.842 114.554 -0.213 0.000 2.910 33 T HA 0.447 4.797 4.350 0.000 0.000 0.279 33 T C 0.097 174.806 174.700 0.014 0.000 0.989 33 T CA -0.308 61.721 62.100 -0.117 0.000 0.968 33 T CB 1.377 70.143 68.868 -0.169 0.000 1.135 33 T HN 0.236 nan 8.240 nan 0.000 0.562 34 Y N -1.672 118.597 120.300 -0.052 0.000 2.747 34 Y HA -0.269 4.281 4.550 0.000 0.000 0.477 34 Y C 1.267 177.178 175.900 0.018 0.000 1.168 34 Y CA 0.880 58.974 58.100 -0.011 0.000 2.775 34 Y CB -2.239 36.196 38.460 -0.042 0.000 1.067 34 Y HN 0.441 nan 8.280 nan 0.000 0.583 35 V N 1.690 121.702 119.914 0.163 0.000 1.959 35 V HA 0.138 4.258 4.120 0.000 0.000 0.242 35 V C 0.867 176.993 176.094 0.053 0.000 1.613 35 V CA 1.143 63.493 62.300 0.084 0.000 1.566 35 V CB -0.296 31.542 31.823 0.024 0.000 1.547 35 V HN 0.342 nan 8.190 nan 0.000 0.503 36 V N 2.257 122.225 119.914 0.091 0.000 3.400 36 V HA 0.015 4.135 4.120 0.000 0.000 0.281 36 V C 1.700 177.842 176.094 0.079 0.000 1.617 36 V CA 0.650 62.991 62.300 0.068 0.000 1.044 36 V CB 0.458 32.329 31.823 0.079 0.000 0.858 36 V HN 0.904 nan 8.190 nan 0.000 0.425 37 N N 0.400 119.178 118.700 0.130 0.000 2.585 37 N HA -0.103 4.637 4.740 0.000 0.000 0.188 37 N C 1.501 177.125 175.510 0.190 0.000 1.102 37 N CA 1.044 54.218 53.050 0.207 0.000 0.920 37 N CB 0.100 38.738 38.487 0.252 0.000 0.963 37 N HN 0.443 nan 8.380 nan 0.000 0.447 38 L N -0.123 121.166 121.223 0.109 0.000 2.515 38 L HA 0.110 4.450 4.340 0.000 0.000 0.202 38 L C 1.932 178.823 176.870 0.035 0.000 1.056 38 L CA -0.011 54.880 54.840 0.086 0.000 0.847 38 L CB -0.338 41.768 42.059 0.078 0.000 1.131 38 L HN 0.131 nan 8.230 nan 0.000 0.484 39 N N 1.360 120.069 118.700 0.014 0.000 2.002 39 N HA -0.174 4.566 4.740 0.000 0.000 0.199 39 N C 0.296 175.797 175.510 -0.016 0.000 1.060 39 N CA 1.504 54.553 53.050 -0.001 0.000 0.867 39 N CB -0.268 38.216 38.487 -0.005 0.000 1.069 39 N HN 0.291 nan 8.380 nan 0.000 0.430 40 N N 0.160 118.838 118.700 -0.036 0.000 2.660 40 N HA 0.295 5.035 4.740 0.000 0.000 0.316 40 N C -0.216 175.229 175.510 -0.107 0.000 1.774 40 N CA 0.014 53.033 53.050 -0.052 0.000 0.946 40 N CB 1.047 39.509 38.487 -0.041 0.000 1.322 40 N HN 0.126 nan 8.380 nan 0.000 0.492 41 L N -1.436 119.711 121.223 -0.127 0.000 3.140 41 L HA 0.356 4.696 4.340 0.000 0.000 0.220 41 L C 1.837 178.612 176.870 -0.159 0.000 1.508 41 L CA -0.115 54.553 54.840 -0.287 0.000 2.372 41 L CB -0.515 41.344 42.059 -0.334 0.000 2.266 41 L HN -0.177 nan 8.230 nan 0.000 0.788 42 V N 1.366 121.311 119.914 0.052 0.000 2.227 42 V HA -0.270 3.850 4.120 0.000 0.000 0.249 42 V C -0.869 175.321 176.094 0.160 0.000 1.046 42 V CA 2.908 65.388 62.300 0.299 0.000 1.015 42 V CB -1.908 30.121 31.823 0.344 0.000 0.648 42 V HN 0.476 nan 8.190 nan 0.000 0.460 43 P HA -0.058 nan 4.420 nan 0.000 0.214 43 P C 1.606 178.925 177.300 0.032 0.000 1.162 43 P CA 1.886 65.024 63.100 0.063 0.000 0.879 43 P CB -0.487 31.246 31.700 0.055 0.000 0.786 44 G N -0.681 108.126 108.800 0.012 0.000 2.877 44 G HA2 -0.233 3.727 3.960 0.000 0.000 0.211 44 G HA3 -0.233 3.727 3.960 0.000 0.000 0.211 44 G C 1.172 176.058 174.900 -0.024 0.000 1.367 44 G CA 2.680 47.772 45.100 -0.013 0.000 0.807 44 G HN 0.285 nan 8.290 nan 0.000 0.666 45 T N 0.441 114.962 114.554 -0.056 0.000 3.238 45 T HA 0.245 4.595 4.350 0.000 0.000 0.242 45 T C -2.151 172.520 174.700 -0.047 0.000 0.980 45 T CA -0.092 61.979 62.100 -0.049 0.000 1.235 45 T CB -0.320 68.515 68.868 -0.055 0.000 1.069 45 T HN 0.281 nan 8.240 nan 0.000 0.407 46 P HA 0.336 nan 4.420 nan 0.000 0.280 46 P C 0.600 177.964 177.300 0.108 0.000 1.300 46 P CA -0.073 63.001 63.100 -0.045 0.000 0.785 46 P CB 0.955 32.523 31.700 -0.221 0.000 0.874 47 E N 2.984 123.300 120.200 0.193 0.000 2.088 47 E HA -0.288 4.062 4.350 0.000 0.000 0.263 47 E C 0.416 177.211 176.600 0.324 0.000 0.841 47 E CA 1.709 58.208 56.400 0.165 0.000 1.290 47 E CB -0.517 29.142 29.700 -0.070 0.000 0.792 47 E HN 0.435 nan 8.360 nan 0.000 0.579 48 F N 0.223 120.286 119.950 0.189 0.000 2.917 48 F HA -0.397 4.130 4.527 0.000 0.000 0.395 48 F C 1.664 177.502 175.800 0.064 0.000 0.620 48 F CA 2.201 60.255 58.000 0.089 0.000 0.810 48 F CB -1.398 37.586 39.000 -0.027 0.000 1.487 48 F HN 0.662 nan 8.300 nan 0.000 0.284 49 E N -0.209 120.122 120.200 0.218 0.000 3.568 49 E HA -0.334 4.016 4.350 0.000 0.000 0.203 49 E C 1.248 177.919 176.600 0.119 0.000 1.102 49 E CA 1.893 58.378 56.400 0.142 0.000 1.934 49 E CB -1.231 28.517 29.700 0.080 0.000 1.800 49 E HN 0.626 nan 8.360 nan 0.000 0.320 50 G N 1.120 109.982 108.800 0.104 0.000 2.800 50 G HA2 0.470 4.430 3.960 0.000 0.000 0.340 50 G HA3 0.470 4.430 3.960 0.000 0.000 0.340 50 G C -0.922 174.027 174.900 0.081 0.000 1.089 50 G CA 0.031 45.177 45.100 0.077 0.000 1.144 50 G HN 0.367 nan 8.290 nan 0.000 0.461 51 K N -0.345 120.096 120.400 0.068 0.000 2.509 51 K HA 0.677 4.997 4.320 0.000 0.000 0.266 51 K C 0.132 176.741 176.600 0.015 0.000 0.987 51 K CA -0.865 55.442 56.287 0.032 0.000 0.868 51 K CB 1.569 34.072 32.500 0.006 0.000 1.421 51 K HN 0.041 nan 8.250 nan 0.000 0.444 52 T N -0.341 114.203 114.554 -0.018 0.000 3.129 52 T HA 0.216 4.566 4.350 0.000 0.000 0.267 52 T C 0.899 175.585 174.700 -0.024 0.000 1.018 52 T CA 0.079 62.173 62.100 -0.011 0.000 0.903 52 T CB -0.338 68.517 68.868 -0.021 0.000 1.067 52 T HN 0.668 nan 8.240 nan 0.000 0.549 53 L N -0.265 120.928 121.223 -0.051 0.000 3.737 53 L HA -0.374 3.966 4.340 0.000 0.000 0.370 53 L C 1.733 178.519 176.870 -0.140 0.000 0.709 53 L CA 2.441 57.254 54.840 -0.045 0.000 2.983 53 L CB -0.977 41.122 42.059 0.066 0.000 0.704 53 L HN 0.298 nan 8.230 nan 0.000 0.728 54 E N -0.206 119.896 120.200 -0.164 0.000 2.150 54 E HA -0.113 4.237 4.350 0.000 0.000 0.193 54 E C 0.831 177.264 176.600 -0.279 0.000 0.985 54 E CA 1.071 57.295 56.400 -0.293 0.000 0.814 54 E CB 0.010 29.584 29.700 -0.210 0.000 0.752 54 E HN 0.329 nan 8.360 nan 0.000 0.466 55 E N 0.321 120.401 120.200 -0.200 0.000 2.063 55 E HA 0.270 4.620 4.350 0.000 0.000 0.265 55 E C -0.408 176.038 176.600 -0.256 0.000 0.919 55 E CA -0.095 56.189 56.400 -0.194 0.000 0.756 55 E CB 1.052 30.683 29.700 -0.115 0.000 1.120 55 E HN 0.105 nan 8.360 nan 0.000 0.414 56 I N 3.404 123.763 120.570 -0.353 0.000 3.523 56 I HA -0.080 4.090 4.170 0.000 0.000 0.261 56 I C -0.709 175.134 176.117 -0.456 0.000 1.041 56 I CA 0.279 61.268 61.300 -0.518 0.000 1.433 56 I CB 0.211 37.980 38.000 -0.385 0.000 2.099 56 I HN 0.226 nan 8.210 nan 0.000 0.356 57 V N 1.758 121.482 119.914 -0.318 0.000 2.963 57 V HA 0.440 4.560 4.120 0.000 0.000 0.306 57 V C 1.069 177.018 176.094 -0.241 0.000 1.077 57 V CA 0.580 62.728 62.300 -0.253 0.000 1.124 57 V CB 0.955 32.633 31.823 -0.242 0.000 0.987 57 V HN 0.727 nan 8.190 nan 0.000 0.487 58 K N 0.982 121.271 120.400 -0.184 0.000 5.156 58 K HA -0.175 4.145 4.320 0.000 0.000 0.459 58 K C 1.606 178.145 176.600 -0.102 0.000 0.348 58 K CA 1.868 58.073 56.287 -0.137 0.000 1.969 58 K CB -2.232 30.183 32.500 -0.140 0.000 0.562 58 K HN 0.839 nan 8.250 nan 0.000 0.599 59 S N -0.126 115.491 115.700 -0.138 0.000 2.460 59 S HA 0.142 4.612 4.470 0.000 0.000 0.226 59 S C 0.766 175.316 174.600 -0.084 0.000 1.057 59 S CA 0.366 58.533 58.200 -0.055 0.000 0.948 59 S CB 0.472 63.672 63.200 -0.000 0.000 0.822 59 S HN 0.339 nan 8.310 nan 0.000 0.512 60 S N 1.595 117.003 115.700 -0.485 0.000 2.576 60 S HA 0.265 4.735 4.470 0.000 0.000 0.276 60 S C 1.255 175.773 174.600 -0.137 0.000 1.339 60 S CA -0.298 57.527 58.200 -0.625 0.000 1.039 60 S CB 0.380 62.944 63.200 -1.060 0.000 0.902 60 S HN 0.388 nan 8.310 nan 0.000 0.516 61 S N 2.928 118.686 115.700 0.096 0.000 2.296 61 S HA -0.051 4.419 4.470 0.000 0.000 0.442 61 S C 0.920 175.611 174.600 0.151 0.000 0.989 61 S CA 1.341 59.697 58.200 0.260 0.000 2.572 61 S CB -1.138 62.366 63.200 0.507 0.000 1.879 61 S HN 1.435 nan 8.310 nan 0.000 0.479 62 G N -2.249 106.650 108.800 0.166 0.000 2.433 62 G HA2 0.522 4.482 3.960 0.000 0.000 0.306 62 G HA3 0.522 4.482 3.960 0.000 0.000 0.306 62 G C 0.524 175.503 174.900 0.131 0.000 1.627 62 G CA 0.029 45.199 45.100 0.116 0.000 0.893 62 G HN 1.135 nan 8.290 nan 0.000 0.648 63 G N 1.065 109.932 108.800 0.112 0.000 3.394 63 G HA2 -0.426 3.534 3.960 0.000 0.000 0.301 63 G HA3 -0.426 3.534 3.960 0.000 0.000 0.301 63 G C 1.544 176.519 174.900 0.126 0.000 1.920 63 G CA 1.966 47.138 45.100 0.119 0.000 2.104 63 G HN 0.967 nan 8.290 nan 0.000 0.860 64 I N -1.245 119.401 120.570 0.127 0.000 2.333 64 I HA 0.191 4.361 4.170 0.000 0.000 0.246 64 I C 1.268 177.483 176.117 0.164 0.000 1.106 64 I CA 0.539 61.901 61.300 0.104 0.000 1.411 64 I CB -0.816 37.222 38.000 0.063 0.000 1.082 64 I HN 0.140 nan 8.210 nan 0.000 0.420 65 F N 2.063 122.030 119.950 0.029 0.000 2.732 65 F HA 0.332 4.859 4.527 0.000 0.000 0.312 65 F C 0.422 176.207 175.800 -0.026 0.000 1.240 65 F CA -0.889 57.115 58.000 0.008 0.000 1.211 65 F CB -0.802 38.211 39.000 0.022 0.000 1.331 65 F HN 0.100 nan 8.300 nan 0.000 0.537 66 N N 0.698 119.509 118.700 0.184 0.000 2.471 66 N HA -0.004 4.736 4.740 0.000 0.000 0.253 66 N C 0.635 176.171 175.510 0.044 0.000 1.451 66 N CA 0.180 53.275 53.050 0.075 0.000 1.068 66 N CB 0.133 38.663 38.487 0.071 0.000 1.396 66 N HN 0.217 nan 8.380 nan 0.000 0.524 67 N N -0.585 118.138 118.700 0.039 0.000 2.317 67 N HA 0.118 4.858 4.740 0.000 0.000 0.199 67 N C 1.232 176.692 175.510 -0.083 0.000 1.145 67 N CA 0.516 53.496 53.050 -0.117 0.000 0.882 67 N CB 0.134 38.585 38.487 -0.059 0.000 1.113 67 N HN 0.108 nan 8.380 nan 0.000 0.486 68 A N 0.797 123.650 122.820 0.054 0.000 2.066 68 A HA 0.390 4.710 4.320 0.000 0.000 0.218 68 A C 2.272 179.893 177.584 0.061 0.000 1.157 68 A CA 1.196 53.279 52.037 0.076 0.000 0.670 68 A CB -0.491 18.534 19.000 0.042 0.000 0.804 68 A HN 0.438 nan 8.150 nan 0.000 0.453 69 A N -0.895 121.942 122.820 0.029 0.000 1.970 69 A HA -0.066 4.254 4.320 0.000 0.000 0.216 69 A C 2.061 179.668 177.584 0.038 0.000 1.170 69 A CA 1.079 53.160 52.037 0.074 0.000 0.645 69 A CB -0.314 18.715 19.000 0.047 0.000 0.816 69 A HN 0.536 nan 8.150 nan 0.000 0.447 70 Q N -0.237 119.522 119.800 -0.068 0.000 2.119 70 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 70 Q C 2.205 178.329 176.000 0.207 0.000 0.972 70 Q CA 1.496 57.239 55.803 -0.100 0.000 0.847 70 Q CB -0.348 27.858 28.738 -0.886 0.000 0.903 70 Q HN 0.508 nan 8.270 nan 0.000 0.433 71 V N 0.252 120.290 119.914 0.207 0.000 2.237 71 V HA -0.242 3.878 4.120 0.000 0.000 0.245 71 V C 1.914 178.202 176.094 0.323 0.000 1.046 71 V CA 2.061 64.585 62.300 0.373 0.000 1.007 71 V CB -0.816 31.194 31.823 0.312 0.000 0.638 71 V HN 0.500 nan 8.190 nan 0.000 0.445 72 W N 1.916 123.292 121.300 0.127 0.000 2.311 72 W HA -0.260 4.400 4.660 0.000 0.000 0.326 72 W C 2.360 178.927 176.519 0.079 0.000 1.239 72 W CA 2.184 59.589 57.345 0.099 0.000 1.258 72 W CB -0.955 28.515 29.460 0.018 0.000 1.165 72 W HN 0.242 nan 8.180 nan 0.000 0.466 73 N N -0.410 117.903 118.700 -0.644 0.000 2.091 73 N HA -0.253 4.487 4.740 0.000 0.000 0.193 73 N C 1.401 176.474 175.510 -0.729 0.000 1.021 73 N CA 2.348 54.703 53.050 -1.159 0.000 0.862 73 N CB -1.041 36.486 38.487 -1.601 0.000 1.018 73 N HN 0.419 nan 8.380 nan 0.000 0.429 74 H N -0.892 117.936 119.070 -0.402 0.000 2.343 74 H HA 0.004 4.560 4.556 0.000 0.000 0.303 74 H C 2.167 177.190 175.328 -0.509 0.000 1.068 74 H CA 1.820 57.586 56.048 -0.469 0.000 1.359 74 H CB -0.632 28.797 29.762 -0.554 0.000 1.402 74 H HN 0.323 nan 8.280 nan 0.000 0.515 75 T N -1.216 113.292 114.554 -0.077 0.000 3.051 75 T HA -0.152 4.198 4.350 0.000 0.000 0.269 75 T C 1.795 176.578 174.700 0.139 0.000 1.127 75 T CA 0.694 62.897 62.100 0.171 0.000 1.107 75 T CB -0.469 68.616 68.868 0.362 0.000 0.898 75 T HN 0.218 nan 8.240 nan 0.000 0.517 76 F N 0.566 120.429 119.950 -0.146 0.000 2.094 76 F HA 0.115 4.642 4.527 0.000 0.000 0.291 76 F C 2.066 177.797 175.800 -0.114 0.000 1.109 76 F CA 0.444 58.397 58.000 -0.078 0.000 1.221 76 F CB -0.838 37.909 39.000 -0.421 0.000 1.014 76 F HN 0.175 nan 8.300 nan 0.000 0.473 77 Y N -0.098 119.990 120.300 -0.355 0.000 2.062 77 Y HA -0.353 4.197 4.550 0.000 0.000 0.276 77 Y C 2.139 177.762 175.900 -0.461 0.000 1.189 77 Y CA 2.036 59.835 58.100 -0.502 0.000 1.130 77 Y CB -1.353 36.683 38.460 -0.707 0.000 0.959 77 Y HN 0.233 nan 8.280 nan 0.000 0.499 78 W N 0.233 121.313 121.300 -0.367 0.000 2.387 78 W HA -0.183 4.477 4.660 0.000 0.000 0.272 78 W C 1.988 178.232 176.519 -0.459 0.000 1.224 78 W CA 0.919 57.983 57.345 -0.468 0.000 1.210 78 W CB -0.335 28.913 29.460 -0.353 0.000 1.125 78 W HN 0.159 nan 8.180 nan 0.000 0.572 79 N N -1.562 116.911 118.700 -0.380 0.000 2.235 79 N HA 0.057 4.797 4.740 0.000 0.000 0.209 79 N C 0.706 175.339 175.510 -1.462 0.000 1.122 79 N CA -0.262 52.316 53.050 -0.787 0.000 0.845 79 N CB 0.045 38.120 38.487 -0.687 0.000 1.004 79 N HN -0.000 nan 8.380 nan 0.000 0.499 80 C N 0.261 119.004 119.300 -0.928 0.000 3.070 80 C HA 0.301 4.761 4.460 0.000 0.000 0.280 80 C C 1.115 175.880 174.990 -0.375 0.000 1.264 80 C CA -0.496 58.148 59.018 -0.624 0.000 1.690 80 C CB -0.762 26.782 27.740 -0.326 0.000 2.049 80 C HN 0.365 nan 8.230 nan 0.000 0.636 81 L N 0.836 121.852 121.223 -0.344 0.000 2.469 81 L HA 0.222 4.562 4.340 0.000 0.000 0.172 81 L C 1.385 178.128 176.870 -0.211 0.000 1.042 81 L CA 1.104 55.791 54.840 -0.254 0.000 0.992 81 L CB -0.054 41.836 42.059 -0.281 0.000 1.556 81 L HN 0.171 nan 8.230 nan 0.000 0.497 82 S N -0.909 114.663 115.700 -0.213 0.000 2.397 82 S HA 0.412 4.882 4.470 0.000 0.000 0.261 82 S C -2.136 172.298 174.600 -0.277 0.000 1.187 82 S CA -0.057 58.043 58.200 -0.167 0.000 1.023 82 S CB -0.196 62.904 63.200 -0.166 0.000 1.103 82 S HN 0.650 nan 8.310 nan 0.000 0.474 83 P HA -0.166 nan 4.420 nan 0.000 0.118 83 P C -0.471 176.824 177.300 -0.008 0.000 0.813 83 P CA 1.898 64.921 63.100 -0.127 0.000 0.411 83 P CB -1.118 30.486 31.700 -0.160 0.000 0.536 84 D N -3.122 117.311 120.400 0.055 0.000 2.563 84 D HA 0.425 5.065 4.640 0.000 0.000 0.256 84 D C 0.526 176.880 176.300 0.089 0.000 1.400 84 D CA 0.161 54.206 54.000 0.075 0.000 0.800 84 D CB -0.344 40.505 40.800 0.081 0.000 1.145 84 D HN 0.324 nan 8.370 nan 0.000 0.501 85 A N 0.053 122.928 122.820 0.092 0.000 2.429 85 A HA 0.574 4.894 4.320 0.000 0.000 0.242 85 A C 1.376 179.064 177.584 0.173 0.000 1.088 85 A CA 0.817 52.923 52.037 0.116 0.000 0.784 85 A CB 0.360 19.405 19.000 0.075 0.000 1.038 85 A HN 0.510 nan 8.150 nan 0.000 0.501 86 G N -1.175 107.790 108.800 0.274 0.000 4.103 86 G HA2 0.533 4.493 3.960 0.000 0.000 0.163 86 G HA3 0.533 4.493 3.960 0.000 0.000 0.163 86 G C 0.530 175.669 174.900 0.398 0.000 0.840 86 G CA 0.776 46.084 45.100 0.346 0.000 0.905 86 G HN 2.468 nan 8.290 nan 0.000 0.377 87 G N 0.212 109.247 108.800 0.392 0.000 2.693 87 G HA2 0.437 4.397 3.960 0.000 0.000 0.290 87 G HA3 0.437 4.397 3.960 0.000 0.000 0.290 87 G C 0.097 174.584 174.900 -0.687 0.000 1.378 87 G CA 0.649 45.589 45.100 -0.266 0.000 1.120 87 G HN 0.676 nan 8.290 nan 0.000 0.609 88 Q N 1.760 120.863 119.800 -1.163 0.000 2.473 88 Q HA -0.283 4.057 4.340 0.000 0.000 0.238 88 Q C 0.248 175.960 176.000 -0.481 0.000 1.088 88 Q CA 3.938 59.145 55.803 -0.994 0.000 0.989 88 Q CB -1.433 26.708 28.738 -0.995 0.000 0.972 88 Q HN 0.671 nan 8.270 nan 0.000 0.543 89 P HA -0.315 nan 4.420 nan 0.000 0.268 89 P C -0.145 177.076 177.300 -0.132 0.000 0.966 89 P CA 3.032 66.005 63.100 -0.212 0.000 1.122 89 P CB -0.821 30.765 31.700 -0.190 0.000 0.816 90 T N -1.747 112.759 114.554 -0.079 0.000 3.703 90 T HA 0.026 4.376 4.350 0.000 0.000 0.363 90 T C 0.525 175.209 174.700 -0.026 0.000 0.761 90 T CA 1.792 63.872 62.100 -0.034 0.000 1.855 90 T CB -2.108 66.759 68.868 -0.002 0.000 1.827 90 T HN 1.072 nan 8.240 nan 0.000 0.732 91 G N -0.287 108.490 108.800 -0.039 0.000 2.250 91 G HA2 0.480 4.440 3.960 0.000 0.000 0.252 91 G HA3 0.480 4.440 3.960 0.000 0.000 0.252 91 G C 0.539 175.420 174.900 -0.032 0.000 1.325 91 G CA 0.298 45.383 45.100 -0.026 0.000 1.091 91 G HN 1.010 nan 8.290 nan 0.000 0.476 92 A N -0.552 122.257 122.820 -0.018 0.000 1.897 92 A HA 0.354 4.674 4.320 0.000 0.000 0.215 92 A C 2.488 180.061 177.584 -0.018 0.000 1.181 92 A CA 2.016 54.045 52.037 -0.014 0.000 0.620 92 A CB -0.485 18.514 19.000 -0.003 0.000 0.821 92 A HN 1.266 nan 8.150 nan 0.000 0.443 93 L N -0.611 120.602 121.223 -0.016 0.000 2.189 93 L HA -0.237 4.104 4.340 0.000 0.000 0.214 93 L C 2.770 179.597 176.870 -0.072 0.000 1.097 93 L CA 1.234 56.061 54.840 -0.020 0.000 0.764 93 L CB -0.366 41.694 42.059 0.002 0.000 0.900 93 L HN 0.469 nan 8.230 nan 0.000 0.436 94 A N -0.249 122.515 122.820 -0.092 0.000 1.845 94 A HA -0.272 4.048 4.320 0.000 0.000 0.215 94 A C 1.798 179.339 177.584 -0.073 0.000 1.195 94 A CA 2.050 54.005 52.037 -0.137 0.000 0.616 94 A CB -0.732 18.186 19.000 -0.137 0.000 0.832 94 A HN 0.421 nan 8.150 nan 0.000 0.443 95 D N -0.414 119.961 120.400 -0.043 0.000 2.264 95 D HA 0.093 4.733 4.640 0.000 0.000 0.208 95 D C 2.045 178.350 176.300 0.008 0.000 0.966 95 D CA 1.092 55.083 54.000 -0.014 0.000 0.864 95 D CB -0.104 40.687 40.800 -0.014 0.000 0.933 95 D HN 0.438 nan 8.370 nan 0.000 0.499 96 A N 0.464 123.291 122.820 0.011 0.000 1.821 96 A HA -0.127 4.193 4.320 0.000 0.000 0.215 96 A C 1.989 179.633 177.584 0.100 0.000 1.214 96 A CA 0.808 52.870 52.037 0.041 0.000 0.608 96 A CB -0.796 18.230 19.000 0.043 0.000 0.862 96 A HN 0.089 nan 8.150 nan 0.000 0.448 97 I N 0.936 121.586 120.570 0.132 0.000 2.236 97 I HA -0.179 3.991 4.170 0.000 0.000 0.249 97 I C 1.148 177.479 176.117 0.357 0.000 1.102 97 I CA 0.830 62.330 61.300 0.333 0.000 1.365 97 I CB -0.860 37.040 38.000 -0.166 0.000 1.051 97 I HN 0.317 nan 8.210 nan 0.000 0.420 98 N N 0.502 119.285 118.700 0.138 0.000 2.807 98 N HA 0.321 5.061 4.740 0.000 0.000 0.259 98 N C 0.439 175.992 175.510 0.072 0.000 1.149 98 N CA 0.913 54.030 53.050 0.112 0.000 1.042 98 N CB 0.428 38.950 38.487 0.057 0.000 1.367 98 N HN 0.340 nan 8.380 nan 0.000 0.516 99 A N 1.274 124.137 122.820 0.072 0.000 2.488 99 A HA 0.005 4.325 4.320 0.000 0.000 0.219 99 A C 0.966 178.519 177.584 -0.053 0.000 2.855 99 A CA 0.415 52.460 52.037 0.013 0.000 1.575 99 A CB -1.349 17.653 19.000 0.004 0.000 0.165 99 A HN 0.507 nan 8.150 nan 0.000 0.544 100 A N -0.390 122.356 122.820 -0.123 0.000 1.909 100 A HA 0.550 4.870 4.320 0.000 0.000 0.209 100 A C 1.605 178.818 177.584 -0.619 0.000 1.247 100 A CA 1.467 53.244 52.037 -0.432 0.000 0.660 100 A CB -0.510 18.088 19.000 -0.671 0.000 0.910 100 A HN 0.636 nan 8.150 nan 0.000 0.465 101 F N -0.601 119.398 119.950 0.081 0.000 2.074 101 F HA 0.349 4.876 4.527 0.000 0.000 0.290 101 F C 2.374 178.220 175.800 0.077 0.000 1.118 101 F CA 1.545 59.615 58.000 0.118 0.000 1.199 101 F CB -0.488 38.631 39.000 0.198 0.000 1.012 101 F HN 0.412 nan 8.300 nan 0.000 0.472 102 G N -1.497 107.427 108.800 0.206 0.000 2.905 102 G HA2 -0.097 3.863 3.960 0.000 0.000 0.196 102 G HA3 -0.097 3.863 3.960 0.000 0.000 0.196 102 G C 0.181 175.165 174.900 0.139 0.000 1.044 102 G CA 0.052 45.221 45.100 0.114 0.000 0.778 102 G HN 0.402 nan 8.290 nan 0.000 0.474 103 S N -1.063 114.752 115.700 0.192 0.000 2.732 103 S HA 0.701 5.171 4.470 0.000 0.000 0.293 103 S C -0.044 174.707 174.600 0.251 0.000 1.159 103 S CA -0.045 58.263 58.200 0.179 0.000 0.847 103 S CB 1.763 65.037 63.200 0.123 0.000 1.169 103 S HN 0.705 nan 8.310 nan 0.000 0.501 104 F N 0.979 120.966 119.950 0.061 0.000 2.622 104 F HA 0.231 4.758 4.527 0.000 0.000 0.288 104 F C 1.316 177.123 175.800 0.011 0.000 1.120 104 F CA 0.720 58.759 58.000 0.066 0.000 1.423 104 F CB -0.058 38.910 39.000 -0.052 0.000 1.127 104 F HN 0.507 nan 8.300 nan 0.000 0.588 105 D N 0.732 121.118 120.400 -0.023 0.000 2.117 105 D HA -0.143 4.497 4.640 0.000 0.000 0.198 105 D C 2.140 178.292 176.300 -0.246 0.000 0.982 105 D CA 0.958 54.843 54.000 -0.191 0.000 0.828 105 D CB -0.137 40.635 40.800 -0.048 0.000 0.967 105 D HN -0.015 nan 8.370 nan 0.000 0.464 106 K N 0.288 120.640 120.400 -0.081 0.000 2.032 106 K HA -0.142 4.178 4.320 0.000 0.000 0.209 106 K C 2.108 178.695 176.600 -0.021 0.000 1.048 106 K CA 0.733 57.017 56.287 -0.004 0.000 0.927 106 K CB -0.825 31.739 32.500 0.106 0.000 0.712 106 K HN 0.235 nan 8.250 nan 0.000 0.441 107 F N 2.127 121.981 119.950 -0.161 0.000 2.095 107 F HA -0.189 4.338 4.527 0.000 0.000 0.298 107 F C 1.654 177.267 175.800 -0.312 0.000 1.104 107 F CA 1.807 59.626 58.000 -0.302 0.000 1.232 107 F CB -0.222 38.486 39.000 -0.487 0.000 0.987 107 F HN -0.016 nan 8.300 nan 0.000 0.475 108 K N 0.197 119.907 120.400 -1.150 0.000 2.365 108 K HA -0.121 4.200 4.320 0.000 0.000 0.199 108 K C 1.300 177.567 176.600 -0.555 0.000 1.045 108 K CA 1.184 56.742 56.287 -1.215 0.000 0.962 108 K CB -0.382 31.174 32.500 -1.572 0.000 0.759 108 K HN 0.544 nan 8.250 nan 0.000 0.469 109 E N 1.025 121.006 120.200 -0.365 0.000 2.496 109 E HA 0.021 4.371 4.350 0.000 0.000 0.202 109 E C 0.566 177.123 176.600 -0.071 0.000 1.021 109 E CA 0.076 56.377 56.400 -0.166 0.000 1.015 109 E CB 0.474 30.090 29.700 -0.140 0.000 1.102 109 E HN 0.136 nan 8.360 nan 0.000 0.452 110 E N 0.065 120.230 120.200 -0.059 0.000 2.879 110 E HA 0.035 4.385 4.350 0.000 0.000 0.206 110 E C -0.312 176.324 176.600 0.061 0.000 0.969 110 E CA -0.242 56.182 56.400 0.039 0.000 1.496 110 E CB -0.001 29.779 29.700 0.135 0.000 1.454 110 E HN 0.250 nan 8.360 nan 0.000 0.750 111 F N 3.087 122.946 119.950 -0.151 0.000 2.613 111 F HA 0.142 4.669 4.527 0.000 0.000 0.341 111 F C 0.345 176.147 175.800 0.003 0.000 1.288 111 F CA 1.603 59.559 58.000 -0.073 0.000 1.103 111 F CB -0.119 38.771 39.000 -0.183 0.000 1.423 111 F HN 0.075 nan 8.300 nan 0.000 0.651 112 T N 0.137 114.528 114.554 -0.272 0.000 3.704 112 T HA -0.064 4.286 4.350 0.000 0.000 0.314 112 T C 1.099 175.652 174.700 -0.246 0.000 0.871 112 T CA -0.066 61.866 62.100 -0.281 0.000 1.055 112 T CB -0.544 68.286 68.868 -0.063 0.000 1.091 112 T HN 0.391 nan 8.240 nan 0.000 0.619 113 K N 2.489 122.812 120.400 -0.129 0.000 2.525 113 K HA 0.132 4.452 4.320 0.000 0.000 0.192 113 K C 1.653 178.201 176.600 -0.086 0.000 1.029 113 K CA 1.282 57.523 56.287 -0.077 0.000 1.029 113 K CB -0.383 32.104 32.500 -0.022 0.000 0.814 113 K HN 0.664 nan 8.250 nan 0.000 0.503 114 T N -0.058 114.399 114.554 -0.162 0.000 2.896 114 T HA -0.014 4.336 4.350 0.000 0.000 0.238 114 T C 2.163 176.706 174.700 -0.262 0.000 1.045 114 T CA 0.698 62.703 62.100 -0.158 0.000 1.248 114 T CB -0.457 68.305 68.868 -0.176 0.000 0.955 114 T HN 0.057 nan 8.240 nan 0.000 0.416 115 S N 1.470 116.873 115.700 -0.494 0.000 2.436 115 S HA -0.103 4.367 4.470 0.000 0.000 0.215 115 S C 2.344 176.619 174.600 -0.543 0.000 1.047 115 S CA 1.280 59.131 58.200 -0.581 0.000 1.086 115 S CB -0.997 61.678 63.200 -0.874 0.000 1.072 115 S HN 0.302 nan 8.310 nan 0.000 0.411 116 V N 1.822 121.328 119.914 -0.681 0.000 2.226 116 V HA -0.271 3.849 4.120 0.000 0.000 0.254 116 V C 2.349 178.311 176.094 -0.219 0.000 1.065 116 V CA 2.192 64.194 62.300 -0.497 0.000 1.039 116 V CB -1.512 30.124 31.823 -0.312 0.000 0.653 116 V HN 0.701 nan 8.190 nan 0.000 0.450 117 G N 0.008 108.719 108.800 -0.149 0.000 3.094 117 G HA2 0.039 3.999 3.960 0.000 0.000 0.208 117 G HA3 0.039 3.999 3.960 0.000 0.000 0.208 117 G C 0.555 175.444 174.900 -0.019 0.000 1.189 117 G CA 0.726 45.791 45.100 -0.057 0.000 0.856 117 G HN 0.643 nan 8.290 nan 0.000 0.510 118 T N -1.981 112.547 114.554 -0.043 0.000 2.770 118 T HA 0.440 4.790 4.350 0.000 0.000 0.297 118 T C -0.324 174.383 174.700 0.011 0.000 0.997 118 T CA -1.039 61.060 62.100 -0.001 0.000 0.949 118 T CB 1.306 70.159 68.868 -0.026 0.000 0.941 118 T HN 0.001 nan 8.240 nan 0.000 0.457 119 F N 4.313 124.218 119.950 -0.075 0.000 2.495 119 F HA 0.421 4.948 4.527 0.000 0.000 0.370 119 F C 1.245 176.975 175.800 -0.117 0.000 1.117 119 F CA 1.477 59.429 58.000 -0.080 0.000 1.060 119 F CB -0.867 38.098 39.000 -0.059 0.000 1.065 119 F HN 1.221 nan 8.300 nan 0.000 0.571 120 G N 2.951 111.397 108.800 -0.590 0.000 2.254 120 G HA2 0.051 4.011 3.960 0.000 0.000 0.193 120 G HA3 0.051 4.011 3.960 0.000 0.000 0.193 120 G C -0.963 173.610 174.900 -0.545 0.000 1.233 120 G CA -0.307 44.449 45.100 -0.573 0.000 1.290 120 G HN 0.713 nan 8.290 nan 0.000 0.517 121 S N -0.275 115.027 115.700 -0.662 0.000 2.599 121 S HA 0.984 5.454 4.470 0.000 0.000 0.287 121 S C 0.409 174.665 174.600 -0.573 0.000 1.105 121 S CA 0.654 58.283 58.200 -0.953 0.000 0.899 121 S CB 1.610 63.522 63.200 -2.146 0.000 1.100 121 S HN 2.551 nan 8.310 nan 0.000 0.482 122 G N 0.398 109.035 108.800 -0.271 0.000 2.334 122 G HA2 0.267 4.227 3.960 0.000 0.000 0.249 122 G HA3 0.267 4.227 3.960 0.000 0.000 0.249 122 G C -2.382 172.536 174.900 0.029 0.000 1.327 122 G CA -0.816 44.408 45.100 0.208 0.000 0.979 122 G HN 0.575 nan 8.290 nan 0.000 0.471 123 W N 0.153 121.400 121.300 -0.089 0.000 3.425 123 W HA 0.622 5.282 4.660 0.000 0.000 0.318 123 W C 0.132 176.446 176.519 -0.342 0.000 1.201 123 W CA -0.467 56.652 57.345 -0.376 0.000 1.212 123 W CB 2.139 31.142 29.460 -0.762 0.000 1.355 123 W HN 0.995 nan 8.180 nan 0.000 0.515 124 A N 2.021 124.764 122.820 -0.128 0.000 2.286 124 A HA 0.845 5.165 4.320 0.000 0.000 0.286 124 A C -1.669 176.027 177.584 0.187 0.000 1.097 124 A CA 0.074 52.112 52.037 0.002 0.000 0.821 124 A CB 0.691 19.474 19.000 -0.361 0.000 1.076 124 A HN 0.560 nan 8.150 nan 0.000 0.490 125 W N -0.418 121.162 121.300 0.466 0.000 3.118 125 W HA 0.516 5.176 4.660 0.000 0.000 0.328 125 W C -0.910 175.938 176.519 0.548 0.000 1.239 125 W CA -0.560 57.103 57.345 0.530 0.000 1.176 125 W CB 1.440 31.071 29.460 0.285 0.000 1.433 125 W HN 0.540 nan 8.180 nan 0.000 0.562 126 L N 2.987 124.625 121.223 0.691 0.000 2.257 126 L HA 0.697 5.037 4.340 0.000 0.000 0.290 126 L C -0.793 176.344 176.870 0.444 0.000 1.044 126 L CA -0.611 54.526 54.840 0.496 0.000 0.810 126 L CB 0.504 42.784 42.059 0.368 0.000 1.193 126 L HN 0.340 nan 8.230 nan 0.000 0.425 127 V N 4.475 124.607 119.914 0.363 0.000 3.126 127 V HA 0.569 4.689 4.120 0.000 0.000 0.314 127 V C -0.811 175.403 176.094 0.199 0.000 1.138 127 V CA -0.902 61.541 62.300 0.240 0.000 1.034 127 V CB 2.627 34.539 31.823 0.149 0.000 1.075 127 V HN 0.697 nan 8.190 nan 0.000 0.442 128 K N 0.597 121.070 120.400 0.121 0.000 2.619 128 K HA 0.698 5.018 4.320 0.000 0.000 0.251 128 K C -0.009 176.617 176.600 0.042 0.000 0.987 128 K CA 0.089 56.431 56.287 0.092 0.000 0.844 128 K CB 1.705 34.262 32.500 0.094 0.000 1.237 128 K HN 0.713 nan 8.250 nan 0.000 0.447 129 A N 3.073 125.912 122.820 0.031 0.000 1.956 129 A HA 0.165 4.485 4.320 0.000 0.000 0.212 129 A C 0.347 177.933 177.584 0.004 0.000 1.188 129 A CA 1.193 53.234 52.037 0.006 0.000 0.675 129 A CB 0.149 19.151 19.000 0.004 0.000 0.845 129 A HN 0.784 nan 8.150 nan 0.000 0.455 130 D N -2.339 118.070 120.400 0.014 0.000 4.013 130 D HA 0.321 4.961 4.640 0.000 0.000 0.194 130 D C -0.265 176.043 176.300 0.013 0.000 1.367 130 D CA 1.160 55.166 54.000 0.009 0.000 1.349 130 D CB -0.497 40.303 40.800 0.000 0.000 1.143 130 D HN 1.139 nan 8.370 nan 0.000 0.868 131 G N -0.027 108.788 108.800 0.025 0.000 2.406 131 G HA2 0.210 4.170 3.960 0.000 0.000 0.680 131 G HA3 0.210 4.170 3.960 0.000 0.000 0.680 131 G C -0.846 174.086 174.900 0.053 0.000 1.338 131 G CA -0.263 44.853 45.100 0.027 0.000 0.941 131 G HN 0.257 nan 8.290 nan 0.000 0.633 132 S N -1.049 114.697 115.700 0.075 0.000 2.601 132 S HA 0.816 5.287 4.470 0.000 0.000 0.271 132 S C 0.102 174.790 174.600 0.148 0.000 1.305 132 S CA -0.286 58.008 58.200 0.157 0.000 1.022 132 S CB 0.241 63.627 63.200 0.310 0.000 0.940 132 S HN 0.856 nan 8.310 nan 0.000 0.525 133 L N 2.176 123.549 121.223 0.250 0.000 2.493 133 L HA 0.604 4.944 4.340 0.000 0.000 0.265 133 L C -0.553 176.541 176.870 0.374 0.000 0.954 133 L CA -0.980 54.012 54.840 0.253 0.000 0.844 133 L CB 1.848 43.994 42.059 0.145 0.000 1.302 133 L HN 0.637 nan 8.230 nan 0.000 0.405 134 A N 4.592 127.683 122.820 0.452 0.000 2.391 134 A HA 0.628 4.948 4.320 0.000 0.000 0.316 134 A C -0.450 177.348 177.584 0.356 0.000 1.381 134 A CA -0.251 52.084 52.037 0.496 0.000 0.998 134 A CB 0.131 19.477 19.000 0.577 0.000 1.147 134 A HN 0.561 nan 8.150 nan 0.000 0.545 135 L N 3.564 124.998 121.223 0.351 0.000 2.280 135 L HA 0.168 4.508 4.340 0.000 0.000 0.287 135 L C 1.028 178.086 176.870 0.314 0.000 1.023 135 L CA -0.363 54.634 54.840 0.261 0.000 0.819 135 L CB 0.935 43.082 42.059 0.147 0.000 1.212 135 L HN 0.972 nan 8.230 nan 0.000 0.420 136 C N 1.280 120.711 119.300 0.218 0.000 2.514 136 C HA -0.248 4.212 4.460 0.000 0.000 0.282 136 C C 2.122 177.268 174.990 0.260 0.000 1.172 136 C CA 0.925 60.052 59.018 0.182 0.000 1.792 136 C CB -1.061 26.748 27.740 0.114 0.000 1.930 136 C HN 1.116 nan 8.230 nan 0.000 0.417 137 S N 0.234 116.062 115.700 0.214 0.000 3.521 137 S HA -0.206 4.264 4.470 0.000 0.000 0.362 137 S C -0.023 174.764 174.600 0.312 0.000 1.044 137 S CA 0.931 59.279 58.200 0.247 0.000 1.091 137 S CB -2.045 61.289 63.200 0.224 0.000 0.908 137 S HN 0.799 nan 8.310 nan 0.000 0.473 138 T N 2.069 116.745 114.554 0.203 0.000 2.992 138 T HA 0.548 4.898 4.350 0.000 0.000 0.299 138 T C 0.719 175.470 174.700 0.086 0.000 1.027 138 T CA -0.272 61.917 62.100 0.148 0.000 1.001 138 T CB 0.746 69.632 68.868 0.031 0.000 1.005 138 T HN 0.439 nan 8.240 nan 0.000 0.599 139 I N 0.705 121.382 120.570 0.179 0.000 5.080 139 I HA 0.241 4.411 4.170 0.000 0.000 0.356 139 I C 1.525 177.780 176.117 0.229 0.000 1.231 139 I CA 0.939 62.303 61.300 0.107 0.000 1.458 139 I CB 0.226 38.301 38.000 0.124 0.000 1.672 139 I HN 0.744 nan 8.210 nan 0.000 0.568 140 G N 1.915 111.052 108.800 0.562 0.000 3.642 140 G HA2 -0.240 3.720 3.960 0.000 0.000 0.205 140 G HA3 -0.240 3.720 3.960 0.000 0.000 0.205 140 G C 0.930 176.159 174.900 0.549 0.000 1.526 140 G CA 0.187 45.916 45.100 1.050 0.000 1.097 140 G HN 0.653 nan 8.290 nan 0.000 0.596 141 A N 1.645 124.682 122.820 0.362 0.000 2.810 141 A HA 0.603 4.923 4.320 0.000 0.000 0.247 141 A C 0.933 178.620 177.584 0.171 0.000 1.576 141 A CA 1.567 53.727 52.037 0.205 0.000 1.294 141 A CB -1.070 18.026 19.000 0.161 0.000 0.976 141 A HN 1.995 nan 8.150 nan 0.000 0.631 142 G N -0.408 108.526 108.800 0.224 0.000 2.782 142 G HA2 0.602 4.562 3.960 0.000 0.000 0.280 142 G HA3 0.602 4.562 3.960 0.000 0.000 0.280 142 G C -0.743 174.288 174.900 0.219 0.000 1.526 142 G CA 0.392 45.608 45.100 0.193 0.000 1.083 142 G HN 0.956 nan 8.290 nan 0.000 0.552 143 A N 4.568 127.395 122.820 0.013 0.000 2.385 143 A HA 0.822 5.142 4.320 0.000 0.000 0.290 143 A C -1.952 175.419 177.584 -0.354 0.000 1.094 143 A CA -1.519 50.441 52.037 -0.128 0.000 0.729 143 A CB 2.233 21.429 19.000 0.327 0.000 1.194 143 A HN 0.347 nan 8.150 nan 0.000 0.442 144 P HA -0.009 nan 4.420 nan 0.000 0.247 144 P C 0.689 177.786 177.300 -0.339 0.000 1.225 144 P CA 0.486 63.306 63.100 -0.467 0.000 0.768 144 P CB 0.208 31.563 31.700 -0.575 0.000 1.020 145 L N 0.214 121.215 121.223 -0.370 0.000 2.627 145 L HA 0.010 4.350 4.340 0.000 0.000 0.233 145 L C 2.277 178.969 176.870 -0.298 0.000 1.144 145 L CA 0.852 55.460 54.840 -0.386 0.000 0.892 145 L CB -0.568 41.097 42.059 -0.656 0.000 1.039 145 L HN 0.095 nan 8.230 nan 0.000 0.442 146 T N -4.522 109.893 114.554 -0.232 0.000 2.978 146 T HA 0.016 4.366 4.350 0.000 0.000 0.262 146 T C 1.259 175.875 174.700 -0.140 0.000 1.063 146 T CA 0.686 62.685 62.100 -0.169 0.000 1.140 146 T CB -0.013 68.779 68.868 -0.128 0.000 0.886 146 T HN 0.294 nan 8.240 nan 0.000 0.470 147 S N 0.900 116.518 115.700 -0.137 0.000 2.414 147 S HA 0.592 5.062 4.470 0.000 0.000 0.267 147 S C 1.594 176.131 174.600 -0.105 0.000 1.165 147 S CA -0.286 57.850 58.200 -0.106 0.000 1.028 147 S CB -0.267 62.880 63.200 -0.089 0.000 1.154 147 S HN 0.431 nan 8.310 nan 0.000 0.472 148 G N 0.338 109.090 108.800 -0.080 0.000 3.327 148 G HA2 0.419 4.379 3.960 0.000 0.000 0.240 148 G HA3 0.419 4.379 3.960 0.000 0.000 0.240 148 G C -0.966 173.895 174.900 -0.065 0.000 1.222 148 G CA -0.313 44.746 45.100 -0.068 0.000 0.871 148 G HN 0.635 nan 8.290 nan 0.000 0.525 149 D N -0.922 119.426 120.400 -0.087 0.000 2.559 149 D HA 0.607 5.247 4.640 0.000 0.000 0.250 149 D C -0.461 175.773 176.300 -0.111 0.000 1.135 149 D CA -0.617 53.339 54.000 -0.075 0.000 0.955 149 D CB 1.300 42.068 40.800 -0.054 0.000 1.442 149 D HN 0.023 nan 8.370 nan 0.000 0.471 150 T N -2.807 111.706 114.554 -0.068 0.000 2.991 150 T HA 0.527 4.877 4.350 0.000 0.000 0.303 150 T C -3.037 171.679 174.700 0.026 0.000 1.015 150 T CA -1.938 60.120 62.100 -0.070 0.000 1.007 150 T CB 1.776 70.607 68.868 -0.062 0.000 1.034 150 T HN 0.181 nan 8.240 nan 0.000 0.446 151 P HA 0.112 nan 4.420 nan 0.000 0.263 151 P C 0.546 178.092 177.300 0.411 0.000 1.195 151 P CA -0.321 62.932 63.100 0.255 0.000 0.762 151 P CB 1.042 32.934 31.700 0.320 0.000 0.799 152 L N 2.470 123.957 121.223 0.440 0.000 2.168 152 L HA 0.179 4.519 4.340 0.000 0.000 0.203 152 L C 1.229 178.405 176.870 0.509 0.000 1.078 152 L CA 0.860 55.949 54.840 0.415 0.000 0.780 152 L CB -0.110 42.137 42.059 0.314 0.000 0.939 152 L HN 0.343 nan 8.230 nan 0.000 0.451 153 L N -0.647 120.902 121.223 0.543 0.000 2.472 153 L HA 0.473 4.813 4.340 0.000 0.000 0.260 153 L C -0.771 176.361 176.870 0.437 0.000 0.963 153 L CA -0.110 54.982 54.840 0.421 0.000 0.829 153 L CB 2.349 44.517 42.059 0.181 0.000 1.348 153 L HN -0.049 nan 8.230 nan 0.000 0.408 154 T N 0.210 114.934 114.554 0.284 0.000 2.910 154 T HA 0.698 5.048 4.350 0.000 0.000 0.287 154 T C -1.089 173.654 174.700 0.071 0.000 1.050 154 T CA -0.791 61.297 62.100 -0.020 0.000 1.011 154 T CB 1.679 70.234 68.868 -0.522 0.000 1.195 154 T HN 0.833 nan 8.240 nan 0.000 0.540 155 C N 1.895 121.118 119.300 -0.129 0.000 2.928 155 C HA 0.455 4.915 4.460 0.000 0.000 0.396 155 C C -1.380 173.242 174.990 -0.614 0.000 1.052 155 C CA -0.737 58.040 59.018 -0.402 0.000 1.251 155 C CB -0.086 27.361 27.740 -0.488 0.000 1.684 155 C HN 1.000 nan 8.230 nan 0.000 0.501 156 D N 3.249 122.948 120.400 -1.168 0.000 2.348 156 D HA 0.367 5.007 4.640 0.000 0.000 0.253 156 D C 0.560 176.509 176.300 -0.586 0.000 1.161 156 D CA 0.270 53.405 54.000 -1.442 0.000 0.876 156 D CB 1.489 41.314 40.800 -1.625 0.000 1.160 156 D HN 0.459 nan 8.370 nan 0.000 0.459 157 V N 5.228 124.876 119.914 -0.443 0.000 3.159 157 V HA 0.100 4.220 4.120 0.000 0.000 0.333 157 V C 0.387 176.460 176.094 -0.035 0.000 1.424 157 V CA -0.902 61.384 62.300 -0.024 0.000 1.125 157 V CB -0.321 31.411 31.823 -0.152 0.000 1.075 157 V HN 0.585 nan 8.190 nan 0.000 0.482 158 W N 2.048 123.023 121.300 -0.543 0.000 2.181 158 W HA 0.131 4.791 4.660 0.000 0.000 0.335 158 W C 1.208 177.257 176.519 -0.784 0.000 1.310 158 W CA 0.153 57.085 57.345 -0.689 0.000 1.226 158 W CB 0.777 29.662 29.460 -0.958 0.000 1.155 158 W HN 0.412 nan 8.180 nan 0.000 0.565 159 E N 1.586 121.478 120.200 -0.513 0.000 2.267 159 E HA -0.270 4.080 4.350 0.000 0.000 0.197 159 E C 1.435 177.557 176.600 -0.796 0.000 0.998 159 E CA 1.288 57.291 56.400 -0.661 0.000 0.830 159 E CB -0.129 29.395 29.700 -0.294 0.000 0.751 159 E HN 0.568 nan 8.360 nan 0.000 0.491 160 H N -1.656 117.169 119.070 -0.409 0.000 2.551 160 H HA 0.466 5.022 4.556 0.000 0.000 0.271 160 H C 1.641 176.667 175.328 -0.502 0.000 0.984 160 H CA 0.376 56.207 56.048 -0.362 0.000 1.164 160 H CB 0.243 29.780 29.762 -0.375 0.000 1.437 160 H HN 0.052 nan 8.280 nan 0.000 0.550 161 A N 1.046 123.585 122.820 -0.469 0.000 2.067 161 A HA 0.031 4.351 4.320 0.000 0.000 0.219 161 A C 0.392 178.087 177.584 0.186 0.000 1.158 161 A CA 0.868 52.877 52.037 -0.047 0.000 0.661 161 A CB -0.534 18.450 19.000 -0.027 0.000 0.801 161 A HN 0.659 nan 8.150 nan 0.000 0.452 162 Y N -6.109 114.238 120.300 0.077 0.000 2.705 162 Y HA 0.540 5.090 4.550 0.000 0.000 0.332 162 Y C -0.105 175.846 175.900 0.084 0.000 1.221 162 Y CA -1.085 57.015 58.100 -0.000 0.000 1.059 162 Y CB 0.580 38.985 38.460 -0.092 0.000 1.298 162 Y HN 0.363 nan 8.280 nan 0.000 0.459 163 Y N -1.899 118.521 120.300 0.200 0.000 2.849 163 Y HA 0.167 4.717 4.550 0.000 0.000 0.336 163 Y C 0.183 176.023 175.900 -0.100 0.000 0.888 163 Y CA -0.617 57.524 58.100 0.068 0.000 0.885 163 Y CB -0.897 37.553 38.460 -0.017 0.000 1.387 163 Y HN 0.548 nan 8.280 nan 0.000 0.535 164 I N 3.932 124.067 120.570 -0.724 0.000 3.346 164 I HA -0.026 4.144 4.170 0.000 0.000 0.332 164 I C -0.091 175.888 176.117 -0.230 0.000 1.093 164 I CA 1.980 62.958 61.300 -0.537 0.000 1.218 164 I CB -0.754 36.901 38.000 -0.574 0.000 0.987 164 I HN 0.599 nan 8.210 nan 0.000 0.602 165 D N -2.395 117.936 120.400 -0.114 0.000 1.863 165 D HA -0.082 4.558 4.640 0.000 0.000 0.459 165 D C 1.352 177.842 176.300 0.318 0.000 0.993 165 D CA 0.418 54.451 54.000 0.055 0.000 0.982 165 D CB -0.258 40.536 40.800 -0.009 0.000 1.764 165 D HN 0.075 nan 8.370 nan 0.000 0.538 166 Y N 1.266 121.617 120.300 0.086 0.000 2.621 166 Y HA -0.426 4.124 4.550 0.000 0.000 0.496 166 Y C 0.148 176.086 175.900 0.063 0.000 0.846 166 Y CA 1.425 59.585 58.100 0.099 0.000 3.436 166 Y CB -1.703 36.832 38.460 0.126 0.000 0.788 166 Y HN 0.134 nan 8.280 nan 0.000 0.565 167 R N 3.986 124.560 120.500 0.124 0.000 2.235 167 R HA 0.276 4.616 4.340 0.000 0.000 0.338 167 R C -0.374 175.959 176.300 0.056 0.000 1.087 167 R CA 0.294 56.413 56.100 0.031 0.000 0.948 167 R CB -0.489 29.789 30.300 -0.037 0.000 1.099 167 R HN 0.690 nan 8.270 nan 0.000 0.483 168 N N 3.462 122.197 118.700 0.058 0.000 3.433 168 N HA -0.131 4.609 4.740 0.000 0.000 0.258 168 N C -0.978 174.549 175.510 0.028 0.000 1.729 168 N CA 0.004 53.076 53.050 0.037 0.000 1.869 168 N CB -0.158 38.345 38.487 0.027 0.000 0.789 168 N HN 0.351 nan 8.380 nan 0.000 0.499 169 L N 1.674 122.894 121.223 -0.006 0.000 3.289 169 L HA 0.310 4.650 4.340 0.000 0.000 0.291 169 L C 1.833 178.525 176.870 -0.297 0.000 1.279 169 L CA -0.287 54.490 54.840 -0.105 0.000 1.025 169 L CB 0.387 42.427 42.059 -0.032 0.000 1.413 169 L HN 0.343 nan 8.230 nan 0.000 0.593 170 R N 0.683 121.073 120.500 -0.184 0.000 2.055 170 R HA 0.025 4.365 4.340 0.000 0.000 0.226 170 R C -0.716 175.378 176.300 -0.343 0.000 1.135 170 R CA 0.623 56.611 56.100 -0.188 0.000 0.959 170 R CB -1.398 28.960 30.300 0.096 0.000 0.854 170 R HN 0.141 nan 8.270 nan 0.000 0.431 171 P HA -0.213 nan 4.420 nan 0.000 0.240 171 P C 0.435 177.604 177.300 -0.219 0.000 1.179 171 P CA 1.288 64.315 63.100 -0.121 0.000 0.762 171 P CB -0.146 31.512 31.700 -0.069 0.000 0.849 172 K N -0.454 119.635 120.400 -0.518 0.000 2.067 172 K HA -0.130 4.190 4.320 0.000 0.000 0.203 172 K C 1.490 177.837 176.600 -0.421 0.000 1.048 172 K CA 1.673 57.601 56.287 -0.599 0.000 0.954 172 K CB -1.200 30.688 32.500 -1.019 0.000 0.737 172 K HN 0.127 nan 8.250 nan 0.000 0.444 173 Y N -0.317 119.976 120.300 -0.012 0.000 2.420 173 Y HA 0.160 4.710 4.550 0.000 0.000 0.292 173 Y C 1.990 178.028 175.900 0.231 0.000 1.119 173 Y CA 0.202 58.397 58.100 0.159 0.000 1.229 173 Y CB -0.607 37.917 38.460 0.106 0.000 1.026 173 Y HN -0.140 nan 8.280 nan 0.000 0.554 174 V N -0.095 119.988 119.914 0.281 0.000 2.686 174 V HA -0.028 4.092 4.120 0.000 0.000 0.213 174 V C 1.123 177.339 176.094 0.203 0.000 1.163 174 V CA 0.589 63.105 62.300 0.359 0.000 1.208 174 V CB -0.196 31.779 31.823 0.253 0.000 0.840 174 V HN 0.049 nan 8.190 nan 0.000 0.505 175 E N 0.653 120.895 120.200 0.070 0.000 2.888 175 E HA 0.340 4.690 4.350 0.000 0.000 0.271 175 E C 0.392 176.958 176.600 -0.057 0.000 1.527 175 E CA 0.720 57.115 56.400 -0.007 0.000 1.700 175 E CB 0.074 29.760 29.700 -0.023 0.000 1.410 175 E HN 0.527 nan 8.360 nan 0.000 0.445 176 A N -0.733 122.081 122.820 -0.010 0.000 1.586 176 A HA 0.019 4.339 4.320 0.000 0.000 0.194 176 A C 1.068 178.784 177.584 0.221 0.000 1.991 176 A CA -0.176 51.894 52.037 0.056 0.000 1.590 176 A CB -0.387 18.625 19.000 0.018 0.000 1.564 176 A HN 0.237 nan 8.150 nan 0.000 0.295 177 F N -0.777 119.167 119.950 -0.009 0.000 2.717 177 F HA 0.316 4.843 4.527 0.000 0.000 0.295 177 F C 0.921 176.643 175.800 -0.131 0.000 1.117 177 F CA -0.093 57.858 58.000 -0.082 0.000 1.361 177 F CB 0.028 38.933 39.000 -0.158 0.000 1.112 177 F HN 0.279 nan 8.300 nan 0.000 0.594 178 W N 1.598 122.812 121.300 -0.144 0.000 3.216 178 W HA 0.059 4.719 4.660 0.000 0.000 0.247 178 W C 1.057 177.551 176.519 -0.041 0.000 1.326 178 W CA 0.045 57.281 57.345 -0.181 0.000 1.564 178 W CB -0.393 29.043 29.460 -0.040 0.000 1.113 178 W HN -0.018 nan 8.180 nan 0.000 0.722 179 N N 2.180 120.965 118.700 0.143 0.000 3.301 179 N HA 0.097 4.837 4.740 0.000 0.000 0.289 179 N C -1.253 174.283 175.510 0.044 0.000 1.343 179 N CA -0.188 52.977 53.050 0.191 0.000 1.136 179 N CB -0.231 38.463 38.487 0.345 0.000 1.402 179 N HN 0.064 nan 8.380 nan 0.000 0.516 180 L N -0.100 121.088 121.223 -0.058 0.000 2.322 180 L HA 0.719 5.059 4.340 0.000 0.000 0.281 180 L C -0.275 176.466 176.870 -0.215 0.000 1.014 180 L CA -0.651 54.044 54.840 -0.243 0.000 0.815 180 L CB 1.444 43.165 42.059 -0.563 0.000 1.247 180 L HN -0.161 nan 8.230 nan 0.000 0.421 181 V N 3.592 123.399 119.914 -0.178 0.000 3.485 181 V HA 0.523 4.643 4.120 0.000 0.000 0.293 181 V C 0.348 176.356 176.094 -0.143 0.000 1.253 181 V CA -0.619 61.654 62.300 -0.045 0.000 0.991 181 V CB 1.629 33.500 31.823 0.080 0.000 1.252 181 V HN 1.111 nan 8.190 nan 0.000 0.473 182 N N 0.056 118.771 118.700 0.024 0.000 2.738 182 N HA -0.222 4.518 4.740 0.000 0.000 0.249 182 N C -0.270 175.317 175.510 0.129 0.000 1.047 182 N CA 1.159 54.256 53.050 0.079 0.000 0.707 182 N CB -1.005 37.441 38.487 -0.069 0.000 0.937 182 N HN 0.708 nan 8.380 nan 0.000 0.545 183 W N -0.684 120.703 121.300 0.144 0.000 3.290 183 W HA 0.325 4.985 4.660 0.000 0.000 0.287 183 W C 1.889 178.467 176.519 0.099 0.000 1.288 183 W CA 0.275 57.693 57.345 0.122 0.000 1.725 183 W CB 0.375 29.888 29.460 0.089 0.000 1.103 183 W HN 0.396 nan 8.180 nan 0.000 0.670 184 A N -0.947 122.057 122.820 0.307 0.000 2.169 184 A HA 0.028 4.348 4.320 0.000 0.000 0.210 184 A C 1.310 179.024 177.584 0.217 0.000 1.168 184 A CA 0.459 52.621 52.037 0.209 0.000 0.813 184 A CB -0.543 18.546 19.000 0.149 0.000 0.861 184 A HN 0.360 nan 8.150 nan 0.000 0.481 185 F N 0.118 120.106 119.950 0.064 0.000 2.678 185 F HA 0.125 4.652 4.527 0.000 0.000 0.291 185 F C 1.589 177.426 175.800 0.063 0.000 1.123 185 F CA 1.032 59.051 58.000 0.032 0.000 1.395 185 F CB 0.184 39.167 39.000 -0.028 0.000 1.121 185 F HN 0.036 nan 8.300 nan 0.000 0.592 186 V N -0.170 119.887 119.914 0.237 0.000 3.052 186 V HA 0.436 4.556 4.120 0.000 0.000 0.254 186 V C 1.282 177.469 176.094 0.156 0.000 1.100 186 V CA 0.337 62.745 62.300 0.180 0.000 1.112 186 V CB -1.713 30.320 31.823 0.350 0.000 0.738 186 V HN 0.315 nan 8.190 nan 0.000 0.469 187 A N 1.165 124.084 122.820 0.164 0.000 2.505 187 A HA 0.451 4.771 4.320 0.000 0.000 0.271 187 A C 0.201 177.816 177.584 0.052 0.000 1.112 187 A CA 0.415 52.521 52.037 0.115 0.000 0.781 187 A CB -0.678 18.387 19.000 0.108 0.000 1.059 187 A HN 0.803 nan 8.150 nan 0.000 0.508 188 E N 1.652 121.886 120.200 0.057 0.000 2.381 188 E HA 0.323 4.673 4.350 0.000 0.000 0.286 188 E C -0.700 175.930 176.600 0.052 0.000 0.960 188 E CA -0.538 55.886 56.400 0.040 0.000 0.793 188 E CB 1.498 31.223 29.700 0.040 0.000 1.225 188 E HN 0.597 nan 8.360 nan 0.000 0.420 189 E N 0.392 120.615 120.200 0.038 0.000 2.633 189 E HA 0.150 4.500 4.350 0.000 0.000 0.214 189 E C 0.333 176.950 176.600 0.028 0.000 0.898 189 E CA 0.181 56.602 56.400 0.036 0.000 1.422 189 E CB 1.555 31.271 29.700 0.027 0.000 1.398 189 E HN 0.586 nan 8.360 nan 0.000 0.752 190 G N 0.000 108.813 108.800 0.021 0.000 5.446 190 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 190 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 190 G CA 0.000 45.108 45.100 0.014 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925