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 1nsl_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXFTCKVNEH ITIRLLEPKD AERLAELIIQ NQQRLGKWLF FAENPSSADT DATA SEQUENCE YRETIIPDWR RQYADLNGIE AGLLYDGSLC GXISLHNLDQ VNRKAEIGYW DATA SEQUENCE IAKEFEGKGI ITAACRKLIT YAFEELELNR VAICAAVGNE KSRAVPERIG DATA SEQUENCE FLEEGKARDG LYVNGXHHDL VYYSLLKREW 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 4.207 3.960 0.411 0.000 0.244 0 G C 0.000 174.804 174.900 -0.160 0.000 0.946 0 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 3 T N 1.097 115.715 114.554 0.107 0.000 2.787 3 T HA 0.513 5.110 4.350 0.411 0.000 0.297 3 T C -1.964 172.733 174.700 -0.006 0.000 1.221 3 T CA -0.592 61.514 62.100 0.010 0.000 1.006 3 T CB 2.293 71.144 68.868 -0.029 0.000 1.328 3 T HN 0.729 nan 8.240 nan 0.000 0.509 4 C N 2.768 122.043 119.300 -0.043 0.000 2.344 4 C HA 0.592 5.298 4.460 0.411 0.000 0.326 4 C C -0.313 174.651 174.990 -0.043 0.000 1.201 4 C CA -0.799 58.192 59.018 -0.045 0.000 1.410 4 C CB -0.460 27.235 27.740 -0.075 0.000 2.070 4 C HN 0.753 nan 8.230 nan 0.000 0.445 5 K N 4.677 125.060 120.400 -0.027 0.000 2.285 5 K HA 0.320 4.886 4.320 0.411 0.000 0.286 5 K C 0.706 177.298 176.600 -0.014 0.000 1.072 5 K CA -0.145 56.125 56.287 -0.029 0.000 0.913 5 K CB 1.416 33.902 32.500 -0.023 0.000 1.067 5 K HN 0.684 nan 8.250 nan 0.000 0.479 6 V N 3.024 122.928 119.914 -0.016 0.000 2.283 6 V HA -0.153 4.214 4.120 0.411 0.000 0.239 6 V C 0.691 176.796 176.094 0.018 0.000 1.035 6 V CA 1.264 63.566 62.300 0.004 0.000 1.018 6 V CB -0.406 31.418 31.823 0.000 0.000 0.658 6 V HN 0.870 nan 8.190 nan 0.000 0.459 7 N N -1.415 117.297 118.700 0.020 0.000 2.972 7 N HA 0.173 5.160 4.740 0.411 0.000 0.262 7 N C -0.056 175.477 175.510 0.038 0.000 1.478 7 N CA -0.707 52.367 53.050 0.040 0.000 0.841 7 N CB 1.146 39.668 38.487 0.058 0.000 1.512 7 N HN -0.047 nan 8.380 nan 0.000 0.548 8 E N -1.325 118.926 120.200 0.086 0.000 2.510 8 E HA -0.086 4.511 4.350 0.411 0.000 0.202 8 E C 0.259 176.734 176.600 -0.208 0.000 1.072 8 E CA 1.105 57.509 56.400 0.007 0.000 0.883 8 E CB -0.161 29.570 29.700 0.052 0.000 0.818 8 E HN 0.497 nan 8.360 nan 0.000 0.548 9 H N -2.045 116.919 119.070 -0.175 0.000 3.091 9 H HA 0.249 5.052 4.556 0.411 0.000 0.249 9 H C 0.168 175.300 175.328 -0.328 0.000 0.985 9 H CA 0.018 55.846 56.048 -0.367 0.000 1.177 9 H CB 1.263 30.738 29.762 -0.478 0.000 1.456 9 H HN 0.039 nan 8.280 nan 0.000 0.467 10 I N 2.748 123.302 120.570 -0.028 0.000 2.404 10 I HA 0.186 4.603 4.170 0.411 0.000 0.293 10 I C -0.316 175.772 176.117 -0.048 0.000 0.992 10 I CA -0.412 60.887 61.300 -0.002 0.000 1.149 10 I CB 1.942 39.981 38.000 0.066 0.000 1.315 10 I HN 0.019 nan 8.210 nan 0.000 0.446 11 T N 4.356 118.865 114.554 -0.074 0.000 2.916 11 T HA 0.678 5.274 4.350 0.411 0.000 0.298 11 T C -0.585 174.051 174.700 -0.106 0.000 1.031 11 T CA -0.653 61.394 62.100 -0.088 0.000 0.993 11 T CB 1.939 70.745 68.868 -0.103 0.000 1.045 11 T HN 0.257 nan 8.240 nan 0.000 0.454 12 I N 2.988 123.496 120.570 -0.104 0.000 2.433 12 I HA 0.668 5.085 4.170 0.411 0.000 0.292 12 I C 0.095 176.135 176.117 -0.128 0.000 1.001 12 I CA -0.950 60.273 61.300 -0.128 0.000 1.119 12 I CB 1.600 39.525 38.000 -0.125 0.000 1.289 12 I HN 0.759 nan 8.210 nan 0.000 0.438 13 R N 5.549 125.962 120.500 -0.145 0.000 2.710 13 R HA 0.558 5.145 4.340 0.411 0.000 0.270 13 R C -1.788 174.417 176.300 -0.158 0.000 1.021 13 R CA -1.011 55.007 56.100 -0.138 0.000 0.889 13 R CB 1.457 31.695 30.300 -0.105 0.000 1.243 13 R HN 0.447 nan 8.270 nan 0.000 0.464 14 L N 2.777 123.895 121.223 -0.174 0.000 2.453 14 L HA 0.193 4.780 4.340 0.411 0.000 0.272 14 L C 0.020 176.836 176.870 -0.089 0.000 1.182 14 L CA -0.320 54.411 54.840 -0.180 0.000 0.858 14 L CB 0.559 42.461 42.059 -0.260 0.000 1.120 14 L HN 0.488 nan 8.230 nan 0.000 0.474 15 L N 3.968 125.173 121.223 -0.030 0.000 2.472 15 L HA 0.224 4.811 4.340 0.411 0.000 0.260 15 L C 0.235 177.138 176.870 0.055 0.000 1.209 15 L CA -0.024 54.832 54.840 0.028 0.000 0.817 15 L CB 0.381 42.506 42.059 0.110 0.000 1.106 15 L HN 0.614 nan 8.230 nan 0.000 0.479 16 E N 0.447 120.677 120.200 0.049 0.000 2.393 16 E HA 0.277 4.874 4.350 0.411 0.000 0.265 16 E C -2.043 174.594 176.600 0.062 0.000 0.941 16 E CA -1.707 54.724 56.400 0.051 0.000 0.801 16 E CB 1.557 31.270 29.700 0.023 0.000 1.313 16 E HN 0.252 nan 8.360 nan 0.000 0.435 17 P HA -0.211 nan 4.420 nan 0.000 0.217 17 P C 0.900 178.225 177.300 0.042 0.000 1.150 17 P CA 1.608 64.741 63.100 0.055 0.000 0.832 17 P CB 0.067 31.793 31.700 0.043 0.000 0.787 18 K N -0.939 119.476 120.400 0.026 0.000 2.442 18 K HA -0.092 4.475 4.320 0.411 0.000 0.198 18 K C 0.797 177.403 176.600 0.009 0.000 1.044 18 K CA 1.242 57.538 56.287 0.015 0.000 0.948 18 K CB -0.630 31.873 32.500 0.005 0.000 0.762 18 K HN 0.045 nan 8.250 nan 0.000 0.472 19 D N 1.207 121.615 120.400 0.014 0.000 2.349 19 D HA 0.073 4.960 4.640 0.411 0.000 0.224 19 D C 1.590 177.888 176.300 -0.004 0.000 1.029 19 D CA 0.500 54.499 54.000 -0.001 0.000 0.879 19 D CB 0.383 41.184 40.800 0.001 0.000 0.906 19 D HN 0.407 nan 8.370 nan 0.000 0.528 20 A N 1.005 123.838 122.820 0.021 0.000 1.877 20 A HA -0.225 4.342 4.320 0.411 0.000 0.216 20 A C 2.078 179.663 177.584 0.001 0.000 1.186 20 A CA 1.371 53.428 52.037 0.033 0.000 0.620 20 A CB -0.263 18.783 19.000 0.077 0.000 0.822 20 A HN 0.125 nan 8.150 nan 0.000 0.443 21 E N -0.335 119.869 120.200 0.006 0.000 2.007 21 E HA -0.160 4.436 4.350 0.411 0.000 0.194 21 E C 2.334 178.923 176.600 -0.018 0.000 0.999 21 E CA 1.319 57.721 56.400 0.003 0.000 0.811 21 E CB -0.232 29.471 29.700 0.006 0.000 0.762 21 E HN 0.313 nan 8.360 nan 0.000 0.450 22 R N 0.390 120.875 120.500 -0.024 0.000 2.096 22 R HA -0.172 4.415 4.340 0.411 0.000 0.240 22 R C 2.466 178.736 176.300 -0.049 0.000 1.139 22 R CA 0.982 57.064 56.100 -0.029 0.000 0.952 22 R CB -1.098 29.183 30.300 -0.031 0.000 0.854 22 R HN 0.208 nan 8.270 nan 0.000 0.436 23 L N 0.809 121.978 121.223 -0.089 0.000 1.989 23 L HA -0.141 4.446 4.340 0.411 0.000 0.211 23 L C 2.334 179.100 176.870 -0.175 0.000 1.071 23 L CA 2.273 57.028 54.840 -0.142 0.000 0.749 23 L CB -0.927 40.977 42.059 -0.259 0.000 0.890 23 L HN 0.196 nan 8.230 nan 0.000 0.431 24 A N -0.943 121.762 122.820 -0.192 0.000 1.873 24 A HA -0.281 4.285 4.320 0.411 0.000 0.218 24 A C 2.363 179.930 177.584 -0.028 0.000 1.193 24 A CA 2.041 54.027 52.037 -0.085 0.000 0.629 24 A CB -0.879 18.139 19.000 0.030 0.000 0.826 24 A HN 0.615 nan 8.150 nan 0.000 0.447 25 E N -0.464 119.724 120.200 -0.019 0.000 2.072 25 E HA -0.166 4.431 4.350 0.411 0.000 0.191 25 E C 1.790 178.387 176.600 -0.006 0.000 0.985 25 E CA 1.274 57.672 56.400 -0.004 0.000 0.801 25 E CB -0.226 29.476 29.700 0.003 0.000 0.750 25 E HN 0.429 nan 8.360 nan 0.000 0.452 26 L N 0.904 122.122 121.223 -0.007 0.000 2.633 26 L HA -0.017 4.569 4.340 0.411 0.000 0.235 26 L C 1.727 178.601 176.870 0.006 0.000 1.163 26 L CA 0.929 55.783 54.840 0.023 0.000 0.859 26 L CB -0.042 42.044 42.059 0.044 0.000 0.973 26 L HN 0.136 nan 8.230 nan 0.000 0.451 27 I N -2.182 118.356 120.570 -0.054 0.000 4.139 27 I HA 0.015 4.432 4.170 0.411 0.000 0.335 27 I C 1.574 177.633 176.117 -0.097 0.000 1.327 27 I CA 0.048 61.260 61.300 -0.148 0.000 1.112 27 I CB 0.620 38.505 38.000 -0.192 0.000 1.058 27 I HN 0.129 nan 8.210 nan 0.000 0.396 28 I N 0.382 120.927 120.570 -0.042 0.000 2.628 28 I HA -0.108 4.309 4.170 0.411 0.000 0.255 28 I C 2.218 178.323 176.117 -0.019 0.000 1.119 28 I CA 1.145 62.432 61.300 -0.023 0.000 1.448 28 I CB 0.102 38.099 38.000 -0.004 0.000 1.133 28 I HN 0.097 nan 8.210 nan 0.000 0.438 29 Q N 0.502 120.295 119.800 -0.011 0.000 2.515 29 Q HA -0.096 4.491 4.340 0.411 0.000 0.215 29 Q C 0.278 176.275 176.000 -0.005 0.000 0.983 29 Q CA 0.802 56.605 55.803 0.000 0.000 0.905 29 Q CB -0.077 28.670 28.738 0.016 0.000 0.961 29 Q HN 0.532 nan 8.270 nan 0.000 0.503 30 N N -1.557 117.127 118.700 -0.026 0.000 2.390 30 N HA 0.010 4.997 4.740 0.411 0.000 0.259 30 N C 0.690 176.168 175.510 -0.053 0.000 1.395 30 N CA 0.286 53.316 53.050 -0.034 0.000 0.852 30 N CB 0.742 39.199 38.487 -0.049 0.000 1.371 30 N HN 0.178 nan 8.380 nan 0.000 0.491 31 Q N 0.312 120.089 119.800 -0.038 0.000 2.561 31 Q HA 0.000 4.587 4.340 0.411 0.000 0.217 31 Q C 1.092 177.091 176.000 -0.002 0.000 0.980 31 Q CA 1.585 57.369 55.803 -0.031 0.000 0.927 31 Q CB -0.831 27.897 28.738 -0.016 0.000 0.980 31 Q HN 0.575 nan 8.270 nan 0.000 0.525 32 Q N -0.559 119.245 119.800 0.008 0.000 2.674 32 Q HA 0.714 5.301 4.340 0.411 0.000 0.249 32 Q C 0.262 176.288 176.000 0.043 0.000 1.011 32 Q CA 0.006 55.826 55.803 0.028 0.000 0.734 32 Q CB 0.319 29.071 28.738 0.024 0.000 1.201 32 Q HN 0.761 nan 8.270 nan 0.000 0.498 33 R N 0.103 120.641 120.500 0.063 0.000 1.817 33 R HA -0.059 4.528 4.340 0.411 0.000 0.028 33 R C 0.173 176.573 176.300 0.166 0.000 0.822 33 R CA 0.676 56.842 56.100 0.110 0.000 3.508 33 R CB -0.877 29.491 30.300 0.114 0.000 0.742 33 R HN 0.557 nan 8.270 nan 0.000 0.578 34 L N 2.187 123.460 121.223 0.084 0.000 2.865 34 L HA -0.043 4.544 4.340 0.411 0.000 0.249 34 L C 1.633 178.595 176.870 0.153 0.000 1.187 34 L CA 1.423 56.280 54.840 0.029 0.000 0.856 34 L CB -0.385 41.496 42.059 -0.297 0.000 1.023 34 L HN 0.611 nan 8.230 nan 0.000 0.461 35 G N -0.607 108.318 108.800 0.208 0.000 2.762 35 G HA2 -0.050 4.157 3.960 0.411 0.000 0.209 35 G HA3 -0.050 4.157 3.960 0.411 0.000 0.209 35 G C 1.590 176.608 174.900 0.197 0.000 1.134 35 G CA -0.251 44.990 45.100 0.235 0.000 0.781 35 G HN 0.288 nan 8.290 nan 0.000 0.528 36 K N -0.283 120.212 120.400 0.158 0.000 2.211 36 K HA -0.052 4.515 4.320 0.411 0.000 0.203 36 K C 0.367 176.971 176.600 0.006 0.000 1.050 36 K CA 0.446 56.736 56.287 0.004 0.000 0.945 36 K CB -0.022 32.400 32.500 -0.130 0.000 0.732 36 K HN 0.363 nan 8.250 nan 0.000 0.451 37 W N 2.803 124.143 121.300 0.066 0.000 1.496 37 W HA 0.258 5.168 4.660 0.417 0.000 0.422 37 W C -0.479 176.108 176.519 0.113 0.000 0.638 37 W CA -0.590 56.811 57.345 0.093 0.000 2.105 37 W CB -1.002 28.561 29.460 0.172 0.000 1.639 37 W HN -0.028 nan 8.180 nan 0.000 0.304 38 L N 1.463 122.825 121.223 0.232 0.000 4.230 38 L HA -0.332 4.255 4.340 0.411 0.000 0.481 38 L C 0.778 177.830 176.870 0.303 0.000 1.030 38 L CA 0.381 55.344 54.840 0.205 0.000 0.612 38 L CB -1.477 40.653 42.059 0.118 0.000 1.302 38 L HN 0.400 nan 8.230 nan 0.000 0.722 39 F N 1.645 121.694 119.950 0.165 0.000 2.043 39 F HA 0.431 5.194 4.527 0.394 0.000 0.236 39 F C 0.576 176.519 175.800 0.238 0.000 1.117 39 F CA 0.426 58.510 58.000 0.140 0.000 1.263 39 F CB 0.767 39.749 39.000 -0.031 0.000 1.642 39 F HN 0.107 nan 8.300 nan 0.000 0.518 40 F N 1.035 121.082 119.950 0.162 0.000 2.244 40 F HA 0.157 4.942 4.527 0.431 0.000 0.487 40 F C -1.707 174.155 175.800 0.103 0.000 1.238 40 F CA -0.401 57.629 58.000 0.050 0.000 1.720 40 F CB -1.611 37.353 39.000 -0.060 0.000 2.542 40 F HN 0.355 nan 8.300 nan 0.000 0.688 41 A N 3.161 126.075 122.820 0.158 0.000 2.969 41 A HA 0.576 5.142 4.320 0.411 0.000 0.328 41 A C 1.171 178.776 177.584 0.036 0.000 1.355 41 A CA 0.210 52.246 52.037 -0.002 0.000 1.018 41 A CB -0.063 18.982 19.000 0.075 0.000 1.159 41 A HN 0.774 nan 8.150 nan 0.000 0.505 42 E N 0.978 121.231 120.200 0.088 0.000 2.307 42 E HA -0.021 4.576 4.350 0.411 0.000 0.195 42 E C -0.006 176.645 176.600 0.085 0.000 0.975 42 E CA 0.429 56.932 56.400 0.172 0.000 0.878 42 E CB -0.042 29.866 29.700 0.347 0.000 0.845 42 E HN 0.746 nan 8.360 nan 0.000 0.488 43 N N 1.822 120.527 118.700 0.008 0.000 2.716 43 N HA 0.310 5.297 4.740 0.411 0.000 0.253 43 N C -2.639 172.827 175.510 -0.073 0.000 1.170 43 N CA -1.548 51.495 53.050 -0.012 0.000 0.807 43 N CB 1.018 39.527 38.487 0.036 0.000 1.183 43 N HN -0.192 nan 8.380 nan 0.000 0.524 44 P HA -0.224 nan 4.420 nan 0.000 0.262 44 P C -0.181 177.124 177.300 0.008 0.000 1.119 44 P CA 0.889 63.987 63.100 -0.005 0.000 0.770 44 P CB 0.391 32.097 31.700 0.010 0.000 0.659 45 S N 0.952 116.711 115.700 0.099 0.000 2.626 45 S HA 0.315 5.031 4.470 0.411 0.000 0.257 45 S C 1.222 175.907 174.600 0.141 0.000 1.288 45 S CA 0.227 58.585 58.200 0.263 0.000 0.980 45 S CB 1.092 64.537 63.200 0.409 0.000 0.975 45 S HN 0.718 nan 8.310 nan 0.000 0.577 46 S N -0.983 114.825 115.700 0.180 0.000 2.692 46 S HA 0.429 5.146 4.470 0.411 0.000 0.269 46 S C 1.022 175.699 174.600 0.129 0.000 1.080 46 S CA 1.264 59.515 58.200 0.085 0.000 1.058 46 S CB -0.443 62.745 63.200 -0.020 0.000 0.982 46 S HN 1.525 nan 8.310 nan 0.000 0.534 47 A N 1.449 124.430 122.820 0.269 0.000 1.710 47 A HA -0.296 4.271 4.320 0.411 0.000 0.225 47 A C 1.366 179.028 177.584 0.130 0.000 0.527 47 A CA 1.906 54.062 52.037 0.198 0.000 1.123 47 A CB -2.484 16.576 19.000 0.100 0.000 1.445 47 A HN 0.584 nan 8.150 nan 0.000 0.714 48 D N -0.771 119.669 120.400 0.067 0.000 2.149 48 D HA -0.003 4.884 4.640 0.411 0.000 0.201 48 D C 1.891 178.188 176.300 -0.004 0.000 0.972 48 D CA 2.095 56.111 54.000 0.027 0.000 0.835 48 D CB -0.257 40.548 40.800 0.008 0.000 0.966 48 D HN 0.574 nan 8.370 nan 0.000 0.476 49 T N -0.799 113.727 114.554 -0.047 0.000 2.867 49 T HA -0.129 4.468 4.350 0.411 0.000 0.268 49 T C 1.631 176.219 174.700 -0.187 0.000 1.057 49 T CA 0.844 62.852 62.100 -0.153 0.000 1.136 49 T CB -0.344 68.368 68.868 -0.261 0.000 0.874 49 T HN 0.274 nan 8.240 nan 0.000 0.466 50 Y N 0.659 120.922 120.300 -0.062 0.000 2.337 50 Y HA 0.101 4.653 4.550 0.004 0.000 0.293 50 Y C 2.726 178.590 175.900 -0.059 0.000 1.123 50 Y CA 0.657 58.710 58.100 -0.079 0.000 1.201 50 Y CB 0.026 38.470 38.460 -0.026 0.000 1.011 50 Y HN -0.020 nan 8.280 nan 0.000 0.545 51 R N 0.335 120.901 120.500 0.111 0.000 2.075 51 R HA -0.115 4.472 4.340 0.411 0.000 0.232 51 R C 1.557 177.871 176.300 0.024 0.000 1.126 51 R CA 1.550 57.689 56.100 0.066 0.000 0.963 51 R CB 0.103 30.432 30.300 0.050 0.000 0.858 51 R HN 0.263 nan 8.270 nan 0.000 0.435 52 E N -1.493 118.702 120.200 -0.008 0.000 2.452 52 E HA 0.038 4.635 4.350 0.411 0.000 0.197 52 E C 0.845 177.416 176.600 -0.049 0.000 1.022 52 E CA 0.713 57.100 56.400 -0.023 0.000 0.890 52 E CB 1.101 30.787 29.700 -0.024 0.000 0.918 52 E HN 0.284 nan 8.360 nan 0.000 0.496 53 T N 0.168 114.668 114.554 -0.090 0.000 3.358 53 T HA 0.225 4.822 4.350 0.411 0.000 0.263 53 T C 2.012 176.591 174.700 -0.201 0.000 0.998 53 T CA -0.253 61.770 62.100 -0.128 0.000 1.130 53 T CB 0.075 68.856 68.868 -0.144 0.000 1.165 53 T HN -0.067 nan 8.240 nan 0.000 0.426 54 I N 1.775 122.159 120.570 -0.310 0.000 2.202 54 I HA -0.086 4.331 4.170 0.411 0.000 0.242 54 I C 2.253 178.035 176.117 -0.559 0.000 1.091 54 I CA 1.383 62.344 61.300 -0.564 0.000 1.368 54 I CB -0.397 37.166 38.000 -0.728 0.000 1.058 54 I HN 0.205 nan 8.210 nan 0.000 0.410 55 I N 0.879 121.335 120.570 -0.190 0.000 2.163 55 I HA -0.164 4.253 4.170 0.411 0.000 0.240 55 I C -0.253 175.927 176.117 0.105 0.000 1.081 55 I CA 1.586 62.938 61.300 0.087 0.000 1.353 55 I CB -2.077 36.029 38.000 0.177 0.000 1.054 55 I HN 0.122 nan 8.210 nan 0.000 0.407 56 P HA -0.177 nan 4.420 nan 0.000 0.215 56 P C 0.998 178.339 177.300 0.069 0.000 1.163 56 P CA 1.677 64.810 63.100 0.055 0.000 0.894 56 P CB -0.077 31.634 31.700 0.019 0.000 0.791 57 D N -1.909 118.491 120.400 0.000 0.000 2.123 57 D HA -0.181 4.705 4.640 0.411 0.000 0.196 57 D C 1.825 178.235 176.300 0.185 0.000 0.992 57 D CA 0.932 54.950 54.000 0.031 0.000 0.833 57 D CB -0.817 39.943 40.800 -0.066 0.000 0.954 57 D HN 0.182 nan 8.370 nan 0.000 0.455 58 W N 1.530 122.885 121.300 0.091 0.000 2.338 58 W HA -0.064 4.849 4.660 0.422 0.000 0.304 58 W C 2.447 179.035 176.519 0.116 0.000 1.212 58 W CA 0.614 58.022 57.345 0.104 0.000 1.264 58 W CB -0.848 28.676 29.460 0.107 0.000 1.142 58 W HN 0.090 nan 8.180 nan 0.000 0.512 59 R N -0.324 120.367 120.500 0.319 0.000 2.075 59 R HA -0.124 4.462 4.340 0.411 0.000 0.232 59 R C 2.200 178.653 176.300 0.255 0.000 1.126 59 R CA 1.417 57.665 56.100 0.247 0.000 0.963 59 R CB -0.712 29.693 30.300 0.174 0.000 0.858 59 R HN 0.035 nan 8.270 nan 0.000 0.435 60 R N 1.000 121.615 120.500 0.192 0.000 2.159 60 R HA -0.162 4.425 4.340 0.411 0.000 0.237 60 R C 2.108 178.499 176.300 0.150 0.000 1.131 60 R CA 1.499 57.685 56.100 0.145 0.000 0.982 60 R CB 0.063 30.425 30.300 0.103 0.000 0.868 60 R HN 0.325 nan 8.270 nan 0.000 0.453 61 Q N -1.602 118.319 119.800 0.201 0.000 2.212 61 Q HA -0.162 4.425 4.340 0.411 0.000 0.199 61 Q C 1.508 177.608 176.000 0.166 0.000 0.950 61 Q CA 1.114 57.025 55.803 0.179 0.000 0.863 61 Q CB -0.005 28.867 28.738 0.224 0.000 0.944 61 Q HN 0.410 nan 8.270 nan 0.000 0.465 62 Y N 0.888 121.240 120.300 0.088 0.000 2.181 62 Y HA -0.194 4.604 4.550 0.414 0.000 0.288 62 Y C 2.072 177.996 175.900 0.041 0.000 1.146 62 Y CA 1.323 59.456 58.100 0.054 0.000 1.164 62 Y CB -0.363 38.124 38.460 0.045 0.000 0.982 62 Y HN 0.063 nan 8.280 nan 0.000 0.515 63 A N 0.189 123.028 122.820 0.031 0.000 1.902 63 A HA -0.188 4.379 4.320 0.411 0.000 0.217 63 A C 1.760 179.279 177.584 -0.107 0.000 1.181 63 A CA 2.026 54.023 52.037 -0.067 0.000 0.623 63 A CB -0.769 18.265 19.000 0.057 0.000 0.818 63 A HN 0.546 nan 8.150 nan 0.000 0.443 64 D N -1.016 119.362 120.400 -0.036 0.000 2.363 64 D HA 0.170 5.057 4.640 0.411 0.000 0.220 64 D C 0.507 176.777 176.300 -0.050 0.000 0.994 64 D CA 0.522 54.504 54.000 -0.030 0.000 0.890 64 D CB 0.024 40.831 40.800 0.012 0.000 0.906 64 D HN 0.441 nan 8.370 nan 0.000 0.530 65 L N 0.358 121.524 121.223 -0.094 0.000 4.236 65 L HA -0.198 4.389 4.340 0.411 0.000 0.399 65 L C -0.277 176.591 176.870 -0.004 0.000 1.146 65 L CA 0.134 54.923 54.840 -0.084 0.000 0.947 65 L CB -1.885 40.130 42.059 -0.073 0.000 2.149 65 L HN 0.229 nan 8.230 nan 0.000 0.705 66 N N 0.804 119.526 118.700 0.035 0.000 3.044 66 N HA 0.517 5.504 4.740 0.411 0.000 0.254 66 N C 0.478 176.051 175.510 0.106 0.000 1.253 66 N CA 0.472 53.563 53.050 0.068 0.000 0.944 66 N CB 1.482 40.013 38.487 0.072 0.000 1.217 66 N HN 0.411 nan 8.380 nan 0.000 0.498 67 G N 0.751 109.617 108.800 0.109 0.000 2.566 67 G HA2 -0.059 4.148 3.960 0.411 0.000 0.599 67 G HA3 -0.059 4.148 3.960 0.411 0.000 0.599 67 G C -1.402 173.597 174.900 0.164 0.000 1.292 67 G CA -0.910 44.272 45.100 0.137 0.000 0.922 67 G HN 0.418 nan 8.290 nan 0.000 0.514 68 I N 0.501 121.146 120.570 0.125 0.000 2.512 68 I HA 0.364 4.781 4.170 0.411 0.000 0.287 68 I C -0.776 175.303 176.117 -0.064 0.000 1.069 68 I CA -0.668 60.679 61.300 0.078 0.000 1.056 68 I CB 2.099 40.134 38.000 0.058 0.000 1.229 68 I HN 0.345 nan 8.210 nan 0.000 0.429 69 E N 5.787 125.868 120.200 -0.197 0.000 2.092 69 E HA 0.717 5.314 4.350 0.411 0.000 0.271 69 E C -0.791 175.564 176.600 -0.409 0.000 0.919 69 E CA -0.408 55.694 56.400 -0.497 0.000 0.760 69 E CB 2.323 31.290 29.700 -1.222 0.000 1.106 69 E HN 0.647 nan 8.360 nan 0.000 0.408 70 A N 2.044 124.655 122.820 -0.349 0.000 2.430 70 A HA 0.852 5.419 4.320 0.411 0.000 0.300 70 A C 0.054 177.458 177.584 -0.299 0.000 1.124 70 A CA -0.492 51.380 52.037 -0.275 0.000 0.766 70 A CB 1.702 20.569 19.000 -0.223 0.000 1.328 70 A HN 0.482 nan 8.150 nan 0.000 0.424 71 G N -0.250 108.400 108.800 -0.250 0.000 2.389 71 G HA2 0.553 4.760 3.960 0.411 0.000 0.328 71 G HA3 0.553 4.760 3.960 0.411 0.000 0.328 71 G C -0.623 174.105 174.900 -0.285 0.000 1.133 71 G CA -0.598 44.333 45.100 -0.283 0.000 0.891 71 G HN 0.646 nan 8.290 nan 0.000 0.485 72 L N 0.988 121.996 121.223 -0.358 0.000 2.326 72 L HA 0.468 5.054 4.340 0.411 0.000 0.278 72 L C -0.455 176.254 176.870 -0.269 0.000 1.092 72 L CA -0.532 54.126 54.840 -0.304 0.000 0.810 72 L CB 1.308 43.154 42.059 -0.355 0.000 1.153 72 L HN 0.209 nan 8.230 nan 0.000 0.439 73 L N 3.575 124.684 121.223 -0.191 0.000 2.386 73 L HA 0.441 5.027 4.340 0.411 0.000 0.271 73 L C -1.139 175.683 176.870 -0.080 0.000 0.993 73 L CA -0.287 54.455 54.840 -0.162 0.000 0.819 73 L CB 1.915 43.887 42.059 -0.145 0.000 1.294 73 L HN 0.285 nan 8.230 nan 0.000 0.414 74 Y N 2.634 122.797 120.300 -0.228 0.000 2.326 74 Y HA 0.312 5.107 4.550 0.409 0.000 0.331 74 Y C -0.002 175.850 175.900 -0.081 0.000 0.962 74 Y CA -0.882 57.140 58.100 -0.131 0.000 1.167 74 Y CB 1.096 39.470 38.460 -0.142 0.000 1.148 74 Y HN 0.740 nan 8.280 nan 0.000 0.463 75 D N 4.032 124.207 120.400 -0.376 0.000 2.882 75 D HA -0.216 4.671 4.640 0.411 0.000 0.229 75 D C 1.225 177.445 176.300 -0.133 0.000 1.167 75 D CA 1.978 55.819 54.000 -0.266 0.000 0.759 75 D CB -1.178 39.527 40.800 -0.158 0.000 1.088 75 D HN 1.184 nan 8.370 nan 0.000 0.425 76 G N -1.588 107.133 108.800 -0.132 0.000 2.175 76 G HA2 -0.251 3.955 3.960 0.411 0.000 0.244 76 G HA3 -0.251 3.955 3.960 0.411 0.000 0.244 76 G C 0.246 175.099 174.900 -0.080 0.000 0.982 76 G CA 0.452 45.491 45.100 -0.102 0.000 0.641 76 G HN 0.944 nan 8.290 nan 0.000 0.527 77 S N 0.362 116.019 115.700 -0.071 0.000 2.472 77 S HA 0.719 5.436 4.470 0.411 0.000 0.303 77 S C 0.220 174.715 174.600 -0.175 0.000 1.099 77 S CA -0.905 57.245 58.200 -0.083 0.000 1.077 77 S CB 2.457 65.648 63.200 -0.014 0.000 1.031 77 S HN 0.511 nan 8.310 nan 0.000 0.487 78 L N 2.570 123.694 121.223 -0.164 0.000 2.700 78 L HA -0.021 4.566 4.340 0.411 0.000 0.272 78 L C 1.084 177.762 176.870 -0.320 0.000 1.176 78 L CA -0.313 54.393 54.840 -0.222 0.000 0.961 78 L CB -0.111 41.854 42.059 -0.157 0.000 1.249 78 L HN 1.131 nan 8.230 nan 0.000 0.487 79 C N 1.003 120.011 119.300 -0.488 0.000 2.820 79 C HA 0.632 5.339 4.460 0.411 0.000 0.323 79 C C 0.925 175.630 174.990 -0.475 0.000 1.279 79 C CA 0.081 58.694 59.018 -0.674 0.000 1.790 79 C CB -0.426 26.597 27.740 -1.196 0.000 2.328 79 C HN 0.855 nan 8.230 nan 0.000 0.579 83 S N 4.735 120.439 115.700 0.006 0.000 2.533 83 S HA 0.716 5.433 4.470 0.411 0.000 0.271 83 S C -2.115 172.570 174.600 0.141 0.000 1.143 83 S CA -0.535 57.695 58.200 0.050 0.000 0.891 83 S CB 1.788 65.056 63.200 0.114 0.000 1.105 83 S HN 0.658 nan 8.310 nan 0.000 0.468 84 L N 6.788 128.087 121.223 0.127 0.000 2.343 84 L HA 0.698 5.284 4.340 0.411 0.000 0.278 84 L C -0.264 176.696 176.870 0.150 0.000 0.996 84 L CA -0.070 54.826 54.840 0.094 0.000 0.831 84 L CB 1.111 43.221 42.059 0.084 0.000 1.232 84 L HN 0.947 nan 8.230 nan 0.000 0.413 85 H N 2.007 121.115 119.070 0.064 0.000 3.043 85 H HA 0.509 5.313 4.556 0.415 0.000 0.302 85 H C -0.557 174.818 175.328 0.079 0.000 1.506 85 H CA -0.945 55.148 56.048 0.074 0.000 1.282 85 H CB 0.588 30.399 29.762 0.082 0.000 1.914 85 H HN 0.502 nan 8.280 nan 0.000 0.625 86 N N -0.073 118.751 118.700 0.207 0.000 2.699 86 N HA -0.205 4.782 4.740 0.411 0.000 0.256 86 N C -0.409 175.135 175.510 0.058 0.000 0.993 86 N CA 0.490 53.614 53.050 0.122 0.000 0.759 86 N CB -1.352 37.205 38.487 0.116 0.000 0.906 86 N HN 0.574 nan 8.380 nan 0.000 0.541 87 L N 0.687 121.949 121.223 0.065 0.000 2.361 87 L HA 0.143 4.730 4.340 0.411 0.000 0.278 87 L C 0.349 177.242 176.870 0.037 0.000 1.113 87 L CA 0.098 54.962 54.840 0.041 0.000 0.849 87 L CB 0.534 42.622 42.059 0.048 0.000 1.155 87 L HN 0.059 nan 8.230 nan 0.000 0.452 88 D N 3.863 124.279 120.400 0.026 0.000 2.378 88 D HA 0.112 4.999 4.640 0.411 0.000 0.265 88 D C 0.595 176.904 176.300 0.015 0.000 1.229 88 D CA -0.381 53.634 54.000 0.024 0.000 0.914 88 D CB 1.068 41.883 40.800 0.026 0.000 1.140 88 D HN 0.448 nan 8.370 nan 0.000 0.516 89 Q N 1.526 121.333 119.800 0.011 0.000 2.061 89 Q HA -0.097 4.490 4.340 0.411 0.000 0.204 89 Q C 1.928 177.930 176.000 0.003 0.000 0.984 89 Q CA 1.242 57.047 55.803 0.004 0.000 0.846 89 Q CB -0.212 28.526 28.738 0.000 0.000 0.902 89 Q HN 0.464 nan 8.270 nan 0.000 0.421 90 V N 2.198 122.115 119.914 0.005 0.000 2.278 90 V HA -0.264 4.102 4.120 0.411 0.000 0.251 90 V C 1.569 177.665 176.094 0.004 0.000 1.062 90 V CA 2.011 64.313 62.300 0.003 0.000 1.038 90 V CB -0.517 31.308 31.823 0.005 0.000 0.646 90 V HN 0.375 nan 8.190 nan 0.000 0.447 91 N N -0.168 118.537 118.700 0.008 0.000 2.322 91 N HA 0.077 5.064 4.740 0.411 0.000 0.194 91 N C 0.292 175.810 175.510 0.012 0.000 1.126 91 N CA 0.033 53.088 53.050 0.009 0.000 0.845 91 N CB 0.120 38.613 38.487 0.010 0.000 0.976 91 N HN 0.475 nan 8.380 nan 0.000 0.475 92 R N 0.432 120.939 120.500 0.011 0.000 3.525 92 R HA -0.188 4.398 4.340 0.411 0.000 0.276 92 R C -0.514 175.804 176.300 0.031 0.000 1.116 92 R CA 0.793 56.902 56.100 0.015 0.000 0.745 92 R CB -2.197 28.110 30.300 0.011 0.000 1.185 92 R HN 0.493 nan 8.270 nan 0.000 0.454 93 K N -1.328 119.088 120.400 0.027 0.000 2.536 93 K HA 0.882 5.449 4.320 0.411 0.000 0.269 93 K C -1.050 175.561 176.600 0.019 0.000 0.965 93 K CA -0.596 55.713 56.287 0.036 0.000 0.860 93 K CB 2.550 35.077 32.500 0.045 0.000 1.423 93 K HN 0.078 nan 8.250 nan 0.000 0.438 94 A N 1.085 123.910 122.820 0.008 0.000 2.567 94 A HA 0.642 5.209 4.320 0.411 0.000 0.289 94 A C -1.591 175.966 177.584 -0.044 0.000 1.177 94 A CA -0.827 51.196 52.037 -0.023 0.000 0.694 94 A CB 1.561 20.539 19.000 -0.036 0.000 1.292 94 A HN 0.793 nan 8.150 nan 0.000 0.425 95 E N -0.545 119.556 120.200 -0.164 0.000 2.320 95 E HA 0.673 5.270 4.350 0.411 0.000 0.264 95 E C -1.427 174.978 176.600 -0.324 0.000 0.923 95 E CA -0.582 55.690 56.400 -0.212 0.000 0.796 95 E CB 2.511 32.062 29.700 -0.249 0.000 1.262 95 E HN 0.492 nan 8.360 nan 0.000 0.428 96 I N 1.020 121.512 120.570 -0.131 0.000 2.433 96 I HA 0.521 4.938 4.170 0.411 0.000 0.292 96 I C 0.089 176.236 176.117 0.050 0.000 1.001 96 I CA -0.459 60.838 61.300 -0.006 0.000 1.119 96 I CB 1.974 40.034 38.000 0.100 0.000 1.289 96 I HN 0.536 nan 8.210 nan 0.000 0.438 97 G N 4.423 113.323 108.800 0.165 0.000 2.630 97 G HA2 0.828 5.035 3.960 0.411 0.000 0.296 97 G HA3 0.828 5.035 3.960 0.411 0.000 0.296 97 G C -1.805 173.116 174.900 0.035 0.000 1.285 97 G CA -0.406 44.700 45.100 0.010 0.000 0.958 97 G HN 0.596 nan 8.290 nan 0.000 0.479 98 Y N -2.728 117.701 120.300 0.215 0.000 2.810 98 Y HA 0.706 5.501 4.550 0.409 0.000 0.355 98 Y C -1.500 174.537 175.900 0.229 0.000 1.211 98 Y CA -2.654 55.490 58.100 0.073 0.000 1.112 98 Y CB 0.594 39.064 38.460 0.016 0.000 1.383 98 Y HN 1.104 nan 8.280 nan 0.000 0.458 99 W N 1.295 122.679 121.300 0.140 0.000 3.173 99 W HA 0.779 5.671 4.660 0.387 0.000 0.313 99 W C -2.630 173.645 176.519 -0.407 0.000 1.228 99 W CA -1.208 55.972 57.345 -0.275 0.000 1.185 99 W CB 1.176 30.465 29.460 -0.285 0.000 1.390 99 W HN 0.989 nan 8.180 nan 0.000 0.568 100 I N 2.262 122.684 120.570 -0.247 0.000 2.752 100 I HA 0.579 4.995 4.170 0.411 0.000 0.295 100 I C -0.120 175.976 176.117 -0.035 0.000 1.219 100 I CA -0.671 60.492 61.300 -0.230 0.000 1.030 100 I CB 2.114 39.925 38.000 -0.315 0.000 1.259 100 I HN 0.720 nan 8.210 nan 0.000 0.423 101 A N 5.938 128.816 122.820 0.097 0.000 2.511 101 A HA 0.121 4.688 4.320 0.411 0.000 0.242 101 A C 1.169 178.833 177.584 0.133 0.000 1.069 101 A CA 0.135 52.275 52.037 0.171 0.000 0.763 101 A CB 0.428 19.593 19.000 0.276 0.000 1.001 101 A HN 0.957 nan 8.150 nan 0.000 0.498 102 K N 1.258 121.695 120.400 0.063 0.000 2.089 102 K HA -0.259 4.308 4.320 0.411 0.000 0.210 102 K C 1.608 178.198 176.600 -0.017 0.000 1.048 102 K CA 2.463 58.768 56.287 0.031 0.000 0.926 102 K CB -0.167 32.348 32.500 0.024 0.000 0.714 102 K HN 0.891 nan 8.250 nan 0.000 0.448 103 E N -0.629 119.527 120.200 -0.074 0.000 2.160 103 E HA -0.196 4.401 4.350 0.411 0.000 0.195 103 E C 1.256 177.579 176.600 -0.462 0.000 0.991 103 E CA 1.265 57.473 56.400 -0.320 0.000 0.810 103 E CB -0.188 29.201 29.700 -0.519 0.000 0.742 103 E HN 0.371 nan 8.360 nan 0.000 0.466 104 F N 1.269 121.144 119.950 -0.125 0.000 2.660 104 F HA 0.201 4.975 4.527 0.412 0.000 0.302 104 F C 0.864 176.556 175.800 -0.181 0.000 1.103 104 F CA -0.217 57.661 58.000 -0.204 0.000 1.340 104 F CB -0.015 38.827 39.000 -0.263 0.000 1.048 104 F HN -0.157 nan 8.300 nan 0.000 0.551 105 E N 0.534 120.737 120.200 0.005 0.000 2.413 105 E HA 0.245 4.842 4.350 0.411 0.000 0.263 105 E C 1.246 177.834 176.600 -0.020 0.000 1.015 105 E CA 0.901 57.306 56.400 0.009 0.000 0.916 105 E CB 0.605 30.327 29.700 0.036 0.000 0.947 105 E HN 0.523 nan 8.360 nan 0.000 0.440 106 G N 3.715 112.509 108.800 -0.009 0.000 2.176 106 G HA2 -0.242 3.964 3.960 0.411 0.000 0.253 106 G HA3 -0.242 3.964 3.960 0.411 0.000 0.253 106 G C 0.638 175.513 174.900 -0.041 0.000 0.979 106 G CA 0.235 45.322 45.100 -0.021 0.000 0.641 106 G HN 0.502 nan 8.290 nan 0.000 0.530 107 K N 0.484 120.843 120.400 -0.068 0.000 2.410 107 K HA 0.368 4.935 4.320 0.411 0.000 0.200 107 K C 1.701 178.281 176.600 -0.034 0.000 1.023 107 K CA 0.449 56.692 56.287 -0.073 0.000 1.149 107 K CB 0.373 32.757 32.500 -0.194 0.000 0.859 107 K HN 1.373 nan 8.250 nan 0.000 0.514 108 G N 2.346 111.126 108.800 -0.032 0.000 2.203 108 G HA2 -0.263 3.944 3.960 0.411 0.000 0.263 108 G HA3 -0.263 3.944 3.960 0.411 0.000 0.263 108 G C 0.933 175.818 174.900 -0.026 0.000 1.012 108 G CA 0.339 45.425 45.100 -0.024 0.000 0.749 108 G HN 0.278 nan 8.290 nan 0.000 0.512 109 I N -0.015 120.525 120.570 -0.049 0.000 2.133 109 I HA -0.121 4.295 4.170 0.411 0.000 0.238 109 I C 2.938 178.994 176.117 -0.100 0.000 1.074 109 I CA 1.691 62.960 61.300 -0.052 0.000 1.342 109 I CB -0.979 36.960 38.000 -0.102 0.000 1.053 109 I HN 0.315 nan 8.210 nan 0.000 0.404 110 I N 0.809 121.282 120.570 -0.162 0.000 2.208 110 I HA -0.289 4.127 4.170 0.411 0.000 0.245 110 I C 2.622 178.607 176.117 -0.220 0.000 1.097 110 I CA 1.625 62.770 61.300 -0.259 0.000 1.363 110 I CB -0.674 37.081 38.000 -0.409 0.000 1.051 110 I HN 0.256 nan 8.210 nan 0.000 0.413 111 T N 0.555 115.015 114.554 -0.157 0.000 2.788 111 T HA -0.136 4.461 4.350 0.411 0.000 0.268 111 T C 1.982 176.657 174.700 -0.041 0.000 1.044 111 T CA 1.510 63.550 62.100 -0.099 0.000 1.139 111 T CB -0.194 68.638 68.868 -0.059 0.000 0.867 111 T HN 0.496 nan 8.240 nan 0.000 0.454 112 A N 1.048 123.851 122.820 -0.030 0.000 1.929 112 A HA 0.314 4.881 4.320 0.411 0.000 0.216 112 A C 2.589 180.171 177.584 -0.004 0.000 1.176 112 A CA 1.558 53.597 52.037 0.004 0.000 0.628 112 A CB -0.920 18.091 19.000 0.018 0.000 0.816 112 A HN 0.483 nan 8.150 nan 0.000 0.444 113 A N -0.911 121.885 122.820 -0.040 0.000 1.898 113 A HA -0.157 4.410 4.320 0.411 0.000 0.216 113 A C 2.266 179.834 177.584 -0.027 0.000 1.181 113 A CA 1.600 53.609 52.037 -0.046 0.000 0.620 113 A CB -1.289 17.659 19.000 -0.088 0.000 0.819 113 A HN 0.570 nan 8.150 nan 0.000 0.442 114 C N -0.889 118.388 119.300 -0.038 0.000 2.413 114 C HA -0.109 4.597 4.460 0.411 0.000 0.277 114 C C 2.885 177.904 174.990 0.048 0.000 1.265 114 C CA 1.151 60.174 59.018 0.008 0.000 1.752 114 C CB -1.368 26.369 27.740 -0.004 0.000 1.998 114 C HN 0.598 nan 8.230 nan 0.000 0.489 115 R N 0.649 121.189 120.500 0.067 0.000 2.083 115 R HA -0.123 4.463 4.340 0.411 0.000 0.237 115 R C 2.409 178.768 176.300 0.098 0.000 1.137 115 R CA 1.181 57.355 56.100 0.123 0.000 0.951 115 R CB -0.279 30.109 30.300 0.147 0.000 0.851 115 R HN 0.524 nan 8.270 nan 0.000 0.434 116 K N 0.647 121.088 120.400 0.068 0.000 2.026 116 K HA -0.156 4.410 4.320 0.411 0.000 0.208 116 K C 2.096 178.722 176.600 0.043 0.000 1.048 116 K CA 0.971 57.296 56.287 0.063 0.000 0.929 116 K CB -0.362 32.160 32.500 0.037 0.000 0.713 116 K HN 0.060 nan 8.250 nan 0.000 0.439 117 L N 1.719 122.955 121.223 0.021 0.000 2.127 117 L HA -0.138 4.448 4.340 0.411 0.000 0.211 117 L C 1.976 178.824 176.870 -0.037 0.000 1.089 117 L CA 1.376 56.232 54.840 0.027 0.000 0.757 117 L CB -0.285 41.782 42.059 0.014 0.000 0.899 117 L HN 0.134 nan 8.230 nan 0.000 0.434 118 I N -1.372 119.129 120.570 -0.116 0.000 2.202 118 I HA -0.283 4.134 4.170 0.411 0.000 0.242 118 I C 2.201 178.000 176.117 -0.531 0.000 1.091 118 I CA 1.603 62.677 61.300 -0.377 0.000 1.368 118 I CB -0.702 37.137 38.000 -0.269 0.000 1.058 118 I HN 0.219 nan 8.210 nan 0.000 0.410 119 T N 0.168 114.560 114.554 -0.270 0.000 2.720 119 T HA -0.267 4.330 4.350 0.411 0.000 0.268 119 T C 1.765 176.364 174.700 -0.169 0.000 1.037 119 T CA 1.655 63.608 62.100 -0.244 0.000 1.144 119 T CB -0.463 68.460 68.868 0.092 0.000 0.864 119 T HN 0.360 nan 8.240 nan 0.000 0.444 120 Y N 2.140 122.338 120.300 -0.171 0.000 2.145 120 Y HA -0.048 4.750 4.550 0.413 0.000 0.286 120 Y C 2.494 178.301 175.900 -0.156 0.000 1.145 120 Y CA 0.898 58.928 58.100 -0.117 0.000 1.148 120 Y CB -0.872 37.542 38.460 -0.077 0.000 0.981 120 Y HN 0.172 nan 8.280 nan 0.000 0.507 121 A N -0.370 122.221 122.820 -0.382 0.000 1.940 121 A HA -0.158 4.409 4.320 0.411 0.000 0.219 121 A C 1.920 179.265 177.584 -0.397 0.000 1.176 121 A CA 1.829 53.570 52.037 -0.493 0.000 0.631 121 A CB -1.181 17.534 19.000 -0.476 0.000 0.814 121 A HN 0.506 nan 8.150 nan 0.000 0.446 122 F N -0.469 119.230 119.950 -0.419 0.000 2.387 122 F HA 0.135 4.910 4.527 0.413 0.000 0.294 122 F C 2.325 177.958 175.800 -0.278 0.000 1.093 122 F CA 0.838 58.606 58.000 -0.386 0.000 1.420 122 F CB -0.390 38.253 39.000 -0.595 0.000 1.086 122 F HN 0.328 nan 8.300 nan 0.000 0.531 123 E N -0.643 119.504 120.200 -0.088 0.000 2.201 123 E HA -0.048 4.549 4.350 0.411 0.000 0.193 123 E C 1.866 178.411 176.600 -0.092 0.000 0.957 123 E CA 0.414 56.791 56.400 -0.038 0.000 0.858 123 E CB 0.217 29.932 29.700 0.025 0.000 0.816 123 E HN 0.161 nan 8.360 nan 0.000 0.475 124 E N 0.673 120.736 120.200 -0.228 0.000 2.057 124 E HA 0.029 4.626 4.350 0.411 0.000 0.190 124 E C 2.080 178.511 176.600 -0.282 0.000 0.969 124 E CA 0.566 56.815 56.400 -0.252 0.000 0.812 124 E CB 0.115 29.657 29.700 -0.262 0.000 0.777 124 E HN 0.207 nan 8.360 nan 0.000 0.455 125 L N 0.479 121.439 121.223 -0.438 0.000 2.554 125 L HA 0.084 4.670 4.340 0.411 0.000 0.226 125 L C 0.405 177.191 176.870 -0.140 0.000 1.137 125 L CA 0.224 54.902 54.840 -0.271 0.000 0.863 125 L CB -0.229 41.648 42.059 -0.304 0.000 0.985 125 L HN 0.123 nan 8.230 nan 0.000 0.451 126 E N 0.119 120.249 120.200 -0.115 0.000 2.883 126 E HA -0.228 4.369 4.350 0.411 0.000 0.271 126 E C 0.177 176.772 176.600 -0.008 0.000 1.049 126 E CA 0.045 56.419 56.400 -0.044 0.000 0.817 126 E CB -1.020 28.655 29.700 -0.041 0.000 1.407 126 E HN 0.411 nan 8.360 nan 0.000 0.434 127 L N 0.096 121.328 121.223 0.016 0.000 2.473 127 L HA 0.027 4.614 4.340 0.411 0.000 0.265 127 L C 1.842 178.807 176.870 0.158 0.000 1.243 127 L CA 0.734 55.617 54.840 0.071 0.000 0.822 127 L CB 0.069 42.154 42.059 0.044 0.000 1.101 127 L HN 0.221 nan 8.230 nan 0.000 0.507 128 N N 0.210 118.986 118.700 0.127 0.000 2.317 128 N HA 0.044 5.030 4.740 0.411 0.000 0.199 128 N C -0.198 175.396 175.510 0.140 0.000 1.145 128 N CA -0.086 52.986 53.050 0.038 0.000 0.882 128 N CB 0.959 39.437 38.487 -0.015 0.000 1.113 128 N HN 0.684 nan 8.380 nan 0.000 0.486 129 R N -0.249 120.389 120.500 0.231 0.000 2.626 129 R HA 0.596 5.183 4.340 0.411 0.000 0.274 129 R C -1.933 174.458 176.300 0.152 0.000 1.031 129 R CA -0.664 55.565 56.100 0.215 0.000 0.898 129 R CB 1.435 31.803 30.300 0.112 0.000 1.222 129 R HN -0.231 nan 8.270 nan 0.000 0.455 130 V N 1.580 121.565 119.914 0.118 0.000 2.638 130 V HA 0.903 5.270 4.120 0.411 0.000 0.306 130 V C -0.801 175.430 176.094 0.229 0.000 1.052 130 V CA -0.182 62.154 62.300 0.060 0.000 0.885 130 V CB 1.824 33.569 31.823 -0.130 0.000 0.999 130 V HN 1.065 nan 8.190 nan 0.000 0.424 131 A N 5.629 128.606 122.820 0.261 0.000 2.413 131 A HA 0.964 5.531 4.320 0.411 0.000 0.307 131 A C -1.133 176.617 177.584 0.277 0.000 1.087 131 A CA -0.604 51.660 52.037 0.379 0.000 0.750 131 A CB 1.429 20.626 19.000 0.328 0.000 1.296 131 A HN 0.716 nan 8.150 nan 0.000 0.423 132 I N 0.875 121.580 120.570 0.226 0.000 2.569 132 I HA 0.487 4.904 4.170 0.411 0.000 0.296 132 I C -0.188 175.931 176.117 0.003 0.000 1.028 132 I CA -0.596 60.719 61.300 0.026 0.000 1.082 132 I CB 1.972 39.873 38.000 -0.164 0.000 1.264 132 I HN 0.907 nan 8.210 nan 0.000 0.429 133 C N 3.353 122.576 119.300 -0.127 0.000 2.848 133 C HA 1.033 5.740 4.460 0.411 0.000 0.317 133 C C -0.240 174.645 174.990 -0.175 0.000 1.260 133 C CA -0.560 58.291 59.018 -0.277 0.000 1.656 133 C CB 1.065 28.283 27.740 -0.871 0.000 2.174 133 C HN 0.950 nan 8.230 nan 0.000 0.479 134 A N 0.715 123.452 122.820 -0.139 0.000 2.572 134 A HA 0.878 5.445 4.320 0.411 0.000 0.295 134 A C -0.215 177.311 177.584 -0.098 0.000 1.072 134 A CA 0.087 52.059 52.037 -0.107 0.000 0.691 134 A CB 0.781 19.738 19.000 -0.072 0.000 1.291 134 A HN 2.568 nan 8.150 nan 0.000 0.404 135 A N 1.104 123.859 122.820 -0.109 0.000 2.545 135 A HA 0.401 4.968 4.320 0.411 0.000 0.253 135 A C 1.440 178.975 177.584 -0.081 0.000 1.074 135 A CA 0.426 52.411 52.037 -0.086 0.000 0.760 135 A CB -0.410 18.508 19.000 -0.137 0.000 1.005 135 A HN 1.660 nan 8.150 nan 0.000 0.506 136 V N 3.783 123.676 119.914 -0.036 0.000 2.280 136 V HA -0.294 4.073 4.120 0.411 0.000 0.258 136 V C 1.987 178.053 176.094 -0.046 0.000 1.081 136 V CA 2.318 64.605 62.300 -0.022 0.000 1.070 136 V CB -1.246 30.580 31.823 0.005 0.000 0.666 136 V HN 1.115 nan 8.190 nan 0.000 0.450 137 G N 0.367 109.118 108.800 -0.081 0.000 2.307 137 G HA2 0.223 4.430 3.960 0.411 0.000 0.271 137 G HA3 0.223 4.430 3.960 0.411 0.000 0.271 137 G C -0.063 174.757 174.900 -0.133 0.000 1.191 137 G CA 0.246 45.281 45.100 -0.109 0.000 1.024 137 G HN 0.792 nan 8.290 nan 0.000 0.441 138 N N 0.849 119.494 118.700 -0.093 0.000 3.983 138 N HA -0.194 4.793 4.740 0.411 0.000 0.316 138 N C -0.668 174.757 175.510 -0.142 0.000 2.150 138 N CA 0.899 53.891 53.050 -0.097 0.000 3.135 138 N CB -0.009 38.420 38.487 -0.096 0.000 0.254 138 N HN 0.695 nan 8.380 nan 0.000 0.873 139 E N 0.970 121.101 120.200 -0.116 0.000 2.454 139 E HA 0.115 4.711 4.350 0.411 0.000 0.315 139 E C -0.217 176.300 176.600 -0.138 0.000 0.907 139 E CA -0.597 55.695 56.400 -0.181 0.000 0.797 139 E CB 0.744 30.310 29.700 -0.224 0.000 1.396 139 E HN 0.345 nan 8.360 nan 0.000 0.389 140 K N 0.755 121.069 120.400 -0.143 0.000 2.103 140 K HA -0.155 4.412 4.320 0.411 0.000 0.207 140 K C 1.726 178.261 176.600 -0.108 0.000 1.048 140 K CA 1.398 57.663 56.287 -0.036 0.000 0.930 140 K CB -0.169 32.413 32.500 0.136 0.000 0.716 140 K HN 0.371 nan 8.250 nan 0.000 0.444 141 S N 1.181 116.630 115.700 -0.419 0.000 2.368 141 S HA -0.086 4.630 4.470 0.411 0.000 0.224 141 S C 1.990 176.544 174.600 -0.077 0.000 1.029 141 S CA 0.605 58.638 58.200 -0.278 0.000 0.988 141 S CB 0.029 62.869 63.200 -0.600 0.000 0.838 141 S HN 0.232 nan 8.310 nan 0.000 0.462 142 R N 0.749 121.177 120.500 -0.120 0.000 2.193 142 R HA 0.046 4.633 4.340 0.411 0.000 0.229 142 R C 2.447 178.641 176.300 -0.178 0.000 1.110 142 R CA 0.988 57.027 56.100 -0.101 0.000 0.988 142 R CB -0.637 29.674 30.300 0.019 0.000 0.871 142 R HN 0.553 nan 8.270 nan 0.000 0.458 143 A N 0.764 123.519 122.820 -0.108 0.000 2.015 143 A HA -0.078 4.489 4.320 0.411 0.000 0.219 143 A C 2.330 179.838 177.584 -0.126 0.000 1.163 143 A CA 0.995 52.977 52.037 -0.092 0.000 0.646 143 A CB -0.275 18.700 19.000 -0.042 0.000 0.806 143 A HN 0.072 nan 8.150 nan 0.000 0.448 144 V N 1.060 120.891 119.914 -0.139 0.000 2.237 144 V HA -0.157 4.209 4.120 0.411 0.000 0.245 144 V C -0.152 175.780 176.094 -0.269 0.000 1.046 144 V CA 2.431 64.619 62.300 -0.186 0.000 1.007 144 V CB -1.606 30.069 31.823 -0.246 0.000 0.638 144 V HN 0.408 nan 8.190 nan 0.000 0.445 145 P HA -0.165 nan 4.420 nan 0.000 0.219 145 P C 1.394 178.497 177.300 -0.327 0.000 1.146 145 P CA 1.450 64.115 63.100 -0.724 0.000 0.808 145 P CB -0.019 30.964 31.700 -1.194 0.000 0.779 146 E N -0.193 119.814 120.200 -0.322 0.000 2.158 146 E HA -0.106 4.491 4.350 0.411 0.000 0.191 146 E C 2.221 178.817 176.600 -0.007 0.000 0.982 146 E CA 0.515 56.849 56.400 -0.110 0.000 0.823 146 E CB -0.219 29.435 29.700 -0.077 0.000 0.766 146 E HN 0.409 nan 8.360 nan 0.000 0.468 147 R N 0.684 121.171 120.500 -0.022 0.000 2.153 147 R HA 0.024 4.611 4.340 0.411 0.000 0.218 147 R C 2.036 178.379 176.300 0.073 0.000 1.072 147 R CA 0.859 56.972 56.100 0.022 0.000 0.990 147 R CB -0.444 29.861 30.300 0.007 0.000 0.889 147 R HN 0.122 nan 8.270 nan 0.000 0.452 148 I N 0.896 121.533 120.570 0.110 0.000 2.617 148 I HA 0.059 4.476 4.170 0.411 0.000 0.256 148 I C 0.958 177.239 176.117 0.273 0.000 1.167 148 I CA 1.223 62.655 61.300 0.220 0.000 1.469 148 I CB 0.028 38.229 38.000 0.336 0.000 1.098 148 I HN 0.586 nan 8.210 nan 0.000 0.436 149 G N 0.311 109.282 108.800 0.285 0.000 2.155 149 G HA2 -0.187 4.020 3.960 0.411 0.000 0.135 149 G HA3 -0.187 4.020 3.960 0.411 0.000 0.135 149 G C 0.001 175.084 174.900 0.306 0.000 1.023 149 G CA -0.780 44.466 45.100 0.243 0.000 0.688 149 G HN 0.039 nan 8.290 nan 0.000 0.499 150 F N -0.147 119.869 119.950 0.110 0.000 2.368 150 F HA 0.765 5.539 4.527 0.412 0.000 0.308 150 F C 1.184 177.139 175.800 0.258 0.000 1.198 150 F CA -0.738 57.371 58.000 0.182 0.000 1.130 150 F CB 0.653 39.757 39.000 0.174 0.000 1.300 150 F HN -0.022 nan 8.300 nan 0.000 0.537 151 L N 0.661 122.170 121.223 0.477 0.000 2.365 151 L HA 0.334 4.920 4.340 0.411 0.000 0.273 151 L C -0.150 176.917 176.870 0.327 0.000 1.000 151 L CA -0.921 54.133 54.840 0.356 0.000 0.819 151 L CB 1.801 43.976 42.059 0.192 0.000 1.284 151 L HN 0.549 nan 8.230 nan 0.000 0.418 152 E N 1.711 121.991 120.200 0.133 0.000 2.452 152 E HA -0.061 4.536 4.350 0.411 0.000 0.261 152 E C 0.169 176.737 176.600 -0.054 0.000 0.987 152 E CA 0.339 56.586 56.400 -0.256 0.000 0.926 152 E CB 0.711 30.256 29.700 -0.258 0.000 0.934 152 E HN 0.711 nan 8.360 nan 0.000 0.452 153 E N 2.701 122.878 120.200 -0.038 0.000 2.508 153 E HA 0.303 4.900 4.350 0.411 0.000 0.217 153 E C 0.541 177.145 176.600 0.007 0.000 0.896 153 E CA -0.173 56.240 56.400 0.022 0.000 1.118 153 E CB 1.112 30.853 29.700 0.067 0.000 1.133 153 E HN 0.466 nan 8.360 nan 0.000 0.526 154 G N 0.235 109.042 108.800 0.010 0.000 2.322 154 G HA2 0.343 4.550 3.960 0.411 0.000 0.295 154 G HA3 0.343 4.550 3.960 0.411 0.000 0.295 154 G C -1.910 173.042 174.900 0.087 0.000 1.369 154 G CA -0.991 44.124 45.100 0.026 0.000 0.821 154 G HN -0.043 nan 8.290 nan 0.000 0.536 155 K N -0.810 119.639 120.400 0.082 0.000 2.395 155 K HA 0.774 5.340 4.320 0.411 0.000 0.247 155 K C -0.721 175.967 176.600 0.147 0.000 0.973 155 K CA -0.710 55.654 56.287 0.129 0.000 0.828 155 K CB 2.647 35.184 32.500 0.061 0.000 1.272 155 K HN 0.837 nan 8.250 nan 0.000 0.439 156 A N 2.279 125.222 122.820 0.205 0.000 2.285 156 A HA 0.374 4.941 4.320 0.411 0.000 0.310 156 A C -0.565 177.083 177.584 0.106 0.000 1.266 156 A CA -0.726 51.411 52.037 0.166 0.000 0.832 156 A CB 0.426 19.598 19.000 0.288 0.000 1.163 156 A HN 0.656 nan 8.150 nan 0.000 0.499 157 R N 2.327 122.862 120.500 0.057 0.000 2.421 157 R HA 0.194 4.781 4.340 0.411 0.000 0.305 157 R C -0.753 175.561 176.300 0.023 0.000 1.039 157 R CA 0.106 56.224 56.100 0.031 0.000 1.003 157 R CB 0.126 30.427 30.300 0.002 0.000 0.959 157 R HN 0.772 nan 8.270 nan 0.000 0.427 158 D N 1.654 122.073 120.400 0.031 0.000 2.870 158 D HA -0.137 4.750 4.640 0.411 0.000 0.228 158 D C 1.141 177.498 176.300 0.096 0.000 1.147 158 D CA 1.394 55.413 54.000 0.033 0.000 0.757 158 D CB -0.969 39.762 40.800 -0.114 0.000 1.091 158 D HN 0.906 nan 8.370 nan 0.000 0.429 159 G N -0.897 107.972 108.800 0.114 0.000 2.509 159 G HA2 0.106 4.313 3.960 0.411 0.000 0.218 159 G HA3 0.106 4.313 3.960 0.411 0.000 0.218 159 G C 0.707 175.690 174.900 0.138 0.000 1.124 159 G CA 0.217 45.395 45.100 0.130 0.000 0.776 159 G HN 0.379 nan 8.290 nan 0.000 0.547 160 L N -1.257 120.062 121.223 0.160 0.000 2.354 160 L HA 0.581 5.168 4.340 0.411 0.000 0.264 160 L C -1.609 175.389 176.870 0.213 0.000 1.008 160 L CA -1.256 53.681 54.840 0.161 0.000 0.819 160 L CB 2.801 44.957 42.059 0.161 0.000 1.339 160 L HN 0.109 nan 8.230 nan 0.000 0.420 161 Y N 2.874 123.161 120.300 -0.021 0.000 2.563 161 Y HA 0.454 5.250 4.550 0.410 0.000 0.351 161 Y C -1.237 174.556 175.900 -0.178 0.000 1.087 161 Y CA -0.551 57.483 58.100 -0.111 0.000 1.272 161 Y CB 1.058 39.448 38.460 -0.117 0.000 1.095 161 Y HN 0.130 nan 8.280 nan 0.000 0.620 162 V N 4.524 124.264 119.914 -0.290 0.000 2.483 162 V HA 0.273 4.640 4.120 0.411 0.000 0.295 162 V C 0.119 176.020 176.094 -0.322 0.000 1.035 162 V CA -1.117 61.043 62.300 -0.234 0.000 0.896 162 V CB 1.606 33.433 31.823 0.007 0.000 0.986 162 V HN 0.764 nan 8.190 nan 0.000 0.447 163 N N 3.672 122.212 118.700 -0.267 0.000 2.686 163 N HA -0.183 4.804 4.740 0.411 0.000 0.261 163 N C 0.540 175.854 175.510 -0.326 0.000 1.001 163 N CA 1.566 54.494 53.050 -0.203 0.000 0.764 163 N CB -0.742 37.700 38.487 -0.075 0.000 0.898 163 N HN 1.552 nan 8.380 nan 0.000 0.544 167 H N 1.074 120.225 119.070 0.134 0.000 2.797 167 H HA 0.278 5.080 4.556 0.410 0.000 0.372 167 H C -0.355 175.010 175.328 0.062 0.000 1.168 167 H CA -0.681 55.407 56.048 0.066 0.000 1.163 167 H CB 1.915 31.687 29.762 0.017 0.000 1.778 167 H HN 0.485 nan 8.280 nan 0.000 0.551 168 D N 0.932 121.439 120.400 0.177 0.000 2.329 168 D HA 0.273 5.160 4.640 0.411 0.000 0.246 168 D C 0.170 176.524 176.300 0.090 0.000 1.111 168 D CA -0.302 53.764 54.000 0.110 0.000 0.941 168 D CB 1.478 42.323 40.800 0.075 0.000 1.169 168 D HN 0.177 nan 8.370 nan 0.000 0.441 169 L N 1.218 122.486 121.223 0.075 0.000 2.341 169 L HA 0.386 4.972 4.340 0.411 0.000 0.278 169 L C -0.559 176.308 176.870 -0.003 0.000 1.005 169 L CA -0.988 53.858 54.840 0.010 0.000 0.818 169 L CB 2.104 44.183 42.059 0.033 0.000 1.259 169 L HN 0.036 nan 8.230 nan 0.000 0.418 170 V N 4.447 124.311 119.914 -0.084 0.000 2.435 170 V HA 0.408 4.775 4.120 0.411 0.000 0.290 170 V C -0.953 175.012 176.094 -0.214 0.000 1.030 170 V CA -0.257 61.993 62.300 -0.084 0.000 0.881 170 V CB 1.512 33.268 31.823 -0.112 0.000 0.983 170 V HN 0.462 nan 8.190 nan 0.000 0.445 171 Y N 6.232 126.478 120.300 -0.090 0.000 2.308 171 Y HA 0.574 5.371 4.550 0.412 0.000 0.329 171 Y C -0.433 175.401 175.900 -0.110 0.000 1.111 171 Y CA -0.064 58.022 58.100 -0.023 0.000 1.179 171 Y CB 1.206 39.678 38.460 0.020 0.000 1.201 171 Y HN 0.606 nan 8.280 nan 0.000 0.483 172 Y N 0.876 121.307 120.300 0.219 0.000 2.425 172 Y HA 0.548 5.345 4.550 0.411 0.000 0.344 172 Y C -0.171 175.989 175.900 0.434 0.000 0.969 172 Y CA -0.876 57.390 58.100 0.276 0.000 1.052 172 Y CB 2.186 40.765 38.460 0.197 0.000 1.215 172 Y HN 0.556 nan 8.280 nan 0.000 0.451 173 S N 2.829 118.865 115.700 0.560 0.000 2.570 173 S HA 0.822 5.538 4.470 0.411 0.000 0.286 173 S C -1.861 172.820 174.600 0.134 0.000 1.099 173 S CA -0.794 57.641 58.200 0.392 0.000 0.913 173 S CB 2.187 65.526 63.200 0.232 0.000 1.085 173 S HN 0.557 nan 8.310 nan 0.000 0.480 174 L N 2.135 123.260 121.223 -0.162 0.000 2.406 174 L HA 0.610 5.197 4.340 0.411 0.000 0.272 174 L C -1.504 175.368 176.870 0.004 0.000 0.980 174 L CA -0.736 53.900 54.840 -0.340 0.000 0.831 174 L CB 1.318 42.710 42.059 -1.112 0.000 1.253 174 L HN 0.867 nan 8.230 nan 0.000 0.406 175 L N 4.763 125.997 121.223 0.020 0.000 2.334 175 L HA 0.407 4.994 4.340 0.411 0.000 0.277 175 L C 1.499 178.233 176.870 -0.227 0.000 1.075 175 L CA -0.560 54.267 54.840 -0.022 0.000 0.804 175 L CB 1.347 43.382 42.059 -0.040 0.000 1.174 175 L HN 0.768 nan 8.230 nan 0.000 0.438 176 K N 2.489 122.442 120.400 -0.746 0.000 2.059 176 K HA -0.224 4.343 4.320 0.411 0.000 0.212 176 K C 2.016 178.397 176.600 -0.365 0.000 1.050 176 K CA 2.178 57.737 56.287 -1.213 0.000 0.927 176 K CB 0.015 31.871 32.500 -1.073 0.000 0.714 176 K HN 0.667 nan 8.250 nan 0.000 0.447 177 R N 0.023 120.395 120.500 -0.212 0.000 2.241 177 R HA -0.117 4.470 4.340 0.411 0.000 0.224 177 R C 1.118 177.397 176.300 -0.035 0.000 1.101 177 R CA 1.683 57.729 56.100 -0.090 0.000 0.995 177 R CB -0.196 30.061 30.300 -0.072 0.000 0.870 177 R HN 0.349 nan 8.270 nan 0.000 0.463 178 E N -0.147 120.046 120.200 -0.012 0.000 2.447 178 E HA -0.022 4.574 4.350 0.411 0.000 0.195 178 E C 0.134 176.788 176.600 0.090 0.000 1.028 178 E CA 0.023 56.441 56.400 0.030 0.000 0.876 178 E CB 0.061 29.781 29.700 0.034 0.000 0.885 178 E HN 0.327 nan 8.360 nan 0.000 0.500 179 W N 0.000 121.259 121.300 -0.069 0.000 2.388 179 W HA 0.000 4.907 4.660 0.412 0.000 0.303 179 W CA 0.000 57.355 57.345 0.017 0.000 1.226 179 W CB 0.000 29.556 29.460 0.160 0.000 1.126 179 W HN 0.000 nan 8.180 nan 0.000 0.535