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 3hth_1_A DATA FIRST_RESID 7 DATA SEQUENCE PERRQRIIDA AIRVVGQKGI AGLSHRTVAA EADVPLGSTT YHFATLDDLM DATA SEQUENCE VAALRQANEG FARVVAAHPA LSDPEADLSG ELARVLGEWL GGDRTGVELE DATA SEQUENCE YELYLAALRR PALRPVAAEW AEGVGALLAA RTDPTTARAL VAVLDGICLQ DATA SEQUENCE VLLTDTPYDE EYAREVLTRL I 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.288 177.300 -0.019 0.000 1.155 7 P CA 0.000 63.102 63.100 0.003 0.000 0.800 7 P CB 0.000 31.709 31.700 0.015 0.000 0.726 8 E N 0.430 120.628 120.200 -0.003 0.000 2.478 8 E HA 0.052 4.401 4.350 -0.001 0.000 0.194 8 E C 1.856 178.448 176.600 -0.013 0.000 1.045 8 E CA 0.297 56.694 56.400 -0.004 0.000 0.868 8 E CB 0.283 29.989 29.700 0.011 0.000 0.885 8 E HN 0.032 nan 8.360 nan 0.000 0.505 9 R N 2.027 122.505 120.500 -0.037 0.000 2.112 9 R HA 0.088 4.427 4.340 -0.001 0.000 0.216 9 R C 2.191 178.390 176.300 -0.167 0.000 1.080 9 R CA 1.243 57.322 56.100 -0.035 0.000 0.996 9 R CB -0.329 30.024 30.300 0.090 0.000 0.902 9 R HN 0.153 nan 8.270 nan 0.000 0.449 10 R N -0.090 120.160 120.500 -0.417 0.000 2.091 10 R HA -0.176 4.164 4.340 -0.001 0.000 0.238 10 R C 2.016 178.317 176.300 0.001 0.000 1.136 10 R CA 2.003 57.871 56.100 -0.386 0.000 0.959 10 R CB -0.245 29.818 30.300 -0.395 0.000 0.856 10 R HN 0.205 nan 8.270 nan 0.000 0.437 11 Q N 0.436 120.226 119.800 -0.017 0.000 2.119 11 Q HA -0.137 4.203 4.340 -0.001 0.000 0.201 11 Q C 1.988 178.002 176.000 0.024 0.000 0.972 11 Q CA 1.773 57.588 55.803 0.021 0.000 0.847 11 Q CB -0.121 28.623 28.738 0.009 0.000 0.903 11 Q HN 0.296 nan 8.270 nan 0.000 0.433 12 R N -0.586 119.926 120.500 0.021 0.000 2.115 12 R HA -0.009 4.330 4.340 -0.001 0.000 0.230 12 R C 1.998 178.325 176.300 0.045 0.000 1.111 12 R CA 1.229 57.347 56.100 0.030 0.000 0.976 12 R CB -0.173 30.147 30.300 0.032 0.000 0.870 12 R HN 0.361 nan 8.270 nan 0.000 0.445 13 I N 0.554 121.169 120.570 0.076 0.000 2.315 13 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 13 I C 1.808 177.945 176.117 0.033 0.000 1.117 13 I CA 0.578 61.945 61.300 0.110 0.000 1.404 13 I CB -0.149 38.007 38.000 0.259 0.000 1.071 13 I HN 0.161 nan 8.210 nan 0.000 0.419 14 I N 0.776 121.354 120.570 0.014 0.000 2.110 14 I HA -0.269 3.900 4.170 -0.001 0.000 0.236 14 I C 2.194 178.286 176.117 -0.042 0.000 1.068 14 I CA 1.637 62.896 61.300 -0.067 0.000 1.333 14 I CB -1.488 36.491 38.000 -0.035 0.000 1.054 14 I HN 0.231 nan 8.210 nan 0.000 0.402 15 D N 1.179 121.572 120.400 -0.011 0.000 2.220 15 D HA -0.206 4.434 4.640 -0.001 0.000 0.198 15 D C 2.169 178.465 176.300 -0.006 0.000 1.001 15 D CA 1.727 55.724 54.000 -0.006 0.000 0.875 15 D CB -0.115 40.689 40.800 0.006 0.000 0.921 15 D HN 0.396 nan 8.370 nan 0.000 0.454 16 A N 0.975 123.794 122.820 -0.002 0.000 1.855 16 A HA -0.001 4.319 4.320 -0.001 0.000 0.215 16 A C 2.384 179.961 177.584 -0.011 0.000 1.191 16 A CA 2.298 54.337 52.037 0.003 0.000 0.613 16 A CB -0.850 18.163 19.000 0.021 0.000 0.829 16 A HN 0.242 nan 8.150 nan 0.000 0.442 17 A N 0.154 122.954 122.820 -0.033 0.000 1.908 17 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 17 A C 1.942 179.500 177.584 -0.043 0.000 1.181 17 A CA 1.790 53.796 52.037 -0.052 0.000 0.627 17 A CB -0.600 18.336 19.000 -0.106 0.000 0.818 17 A HN 0.434 nan 8.150 nan 0.000 0.445 18 I N -0.255 120.291 120.570 -0.040 0.000 2.335 18 I HA -0.208 3.961 4.170 -0.001 0.000 0.251 18 I C 2.483 178.591 176.117 -0.015 0.000 1.129 18 I CA 1.363 62.647 61.300 -0.028 0.000 1.402 18 I CB -1.364 36.623 38.000 -0.021 0.000 1.069 18 I HN 0.377 nan 8.210 nan 0.000 0.424 19 R N 0.226 120.720 120.500 -0.011 0.000 2.073 19 R HA -0.036 4.304 4.340 -0.001 0.000 0.229 19 R C 2.393 178.690 176.300 -0.005 0.000 1.120 19 R CA 0.938 57.035 56.100 -0.004 0.000 0.967 19 R CB -0.353 29.947 30.300 0.000 0.000 0.862 19 R HN 0.212 nan 8.270 nan 0.000 0.436 20 V N 0.848 120.757 119.914 -0.008 0.000 2.287 20 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 20 V C 2.419 178.507 176.094 -0.011 0.000 1.053 20 V CA 1.715 64.011 62.300 -0.008 0.000 1.027 20 V CB -0.491 31.326 31.823 -0.010 0.000 0.646 20 V HN 0.095 nan 8.190 nan 0.000 0.447 21 V N 1.115 121.020 119.914 -0.016 0.000 2.307 21 V HA -0.140 3.979 4.120 -0.001 0.000 0.245 21 V C 2.724 178.813 176.094 -0.008 0.000 1.045 21 V CA 2.066 64.358 62.300 -0.014 0.000 1.024 21 V CB -1.567 30.245 31.823 -0.018 0.000 0.651 21 V HN 0.605 nan 8.190 nan 0.000 0.449 22 G N -0.987 107.809 108.800 -0.007 0.000 2.485 22 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.221 22 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.221 22 G C 1.491 176.387 174.900 -0.007 0.000 1.115 22 G CA 1.199 46.296 45.100 -0.005 0.000 0.751 22 G HN 0.605 nan 8.290 nan 0.000 0.567 23 Q N -1.065 118.731 119.800 -0.006 0.000 2.511 23 Q HA 0.214 4.554 4.340 -0.001 0.000 0.236 23 Q C 1.853 177.849 176.000 -0.007 0.000 0.893 23 Q CA 0.428 56.227 55.803 -0.006 0.000 0.947 23 Q CB 0.439 29.174 28.738 -0.004 0.000 1.110 23 Q HN 0.310 nan 8.270 nan 0.000 0.591 24 K N 0.238 120.634 120.400 -0.007 0.000 2.358 24 K HA 0.296 4.616 4.320 -0.001 0.000 0.200 24 K C 0.243 176.838 176.600 -0.009 0.000 1.030 24 K CA 0.279 56.562 56.287 -0.007 0.000 1.097 24 K CB 1.410 33.907 32.500 -0.005 0.000 0.862 24 K HN 0.240 nan 8.250 nan 0.000 0.534 25 G N 1.872 110.666 108.800 -0.009 0.000 2.877 25 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.279 25 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.279 25 G C 0.606 175.498 174.900 -0.013 0.000 1.431 25 G CA -0.392 44.703 45.100 -0.009 0.000 0.883 25 G HN 0.158 nan 8.290 nan 0.000 0.547 26 I N 0.952 121.513 120.570 -0.014 0.000 2.423 26 I HA -0.238 3.931 4.170 -0.001 0.000 0.254 26 I C 3.104 179.207 176.117 -0.023 0.000 1.151 26 I CA 1.910 63.197 61.300 -0.022 0.000 1.421 26 I CB -0.616 37.371 38.000 -0.021 0.000 1.079 26 I HN 0.738 nan 8.210 nan 0.000 0.431 27 A N 0.785 123.595 122.820 -0.017 0.000 1.902 27 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 27 A C 2.373 179.948 177.584 -0.014 0.000 1.181 27 A CA 1.869 53.897 52.037 -0.015 0.000 0.623 27 A CB -1.227 17.766 19.000 -0.011 0.000 0.818 27 A HN 0.457 nan 8.150 nan 0.000 0.443 28 G N -1.235 107.557 108.800 -0.013 0.000 2.679 28 G HA2 0.205 4.164 3.960 -0.001 0.000 0.212 28 G HA3 0.205 4.164 3.960 -0.001 0.000 0.212 28 G C 0.522 175.415 174.900 -0.011 0.000 1.137 28 G CA 0.241 45.336 45.100 -0.009 0.000 0.787 28 G HN 0.423 nan 8.290 nan 0.000 0.534 29 L N 1.374 122.583 121.223 -0.024 0.000 2.407 29 L HA 0.524 4.864 4.340 -0.001 0.000 0.282 29 L C 0.722 177.567 176.870 -0.042 0.000 1.110 29 L CA 0.033 54.851 54.840 -0.037 0.000 0.863 29 L CB 1.320 43.344 42.059 -0.058 0.000 1.207 29 L HN -0.083 nan 8.230 nan 0.000 0.454 30 S N 3.062 118.753 115.700 -0.014 0.000 2.977 30 S HA 0.249 4.718 4.470 -0.001 0.000 0.250 30 S C 0.915 175.577 174.600 0.102 0.000 1.005 30 S CA 0.203 58.408 58.200 0.009 0.000 1.081 30 S CB -0.629 62.586 63.200 0.025 0.000 1.018 30 S HN 1.023 nan 8.310 nan 0.000 0.539 31 H N 0.079 119.165 119.070 0.026 0.000 5.013 31 H HA -0.336 4.219 4.556 -0.001 0.000 0.092 31 H C 1.453 176.808 175.328 0.045 0.000 0.584 31 H CA 2.190 58.266 56.048 0.045 0.000 1.167 31 H CB -0.420 29.373 29.762 0.051 0.000 0.604 31 H HN 0.573 nan 8.280 nan 0.000 0.631 32 R N -0.239 120.357 120.500 0.161 0.000 2.254 32 R HA 0.174 4.514 4.340 -0.001 0.000 0.193 32 R C 1.787 178.129 176.300 0.070 0.000 0.929 32 R CA 1.268 57.425 56.100 0.094 0.000 1.038 32 R CB -0.423 29.920 30.300 0.072 0.000 1.009 32 R HN 0.127 nan 8.270 nan 0.000 0.512 33 T N 0.275 114.867 114.554 0.064 0.000 2.896 33 T HA 0.027 4.376 4.350 -0.001 0.000 0.263 33 T C 1.874 176.599 174.700 0.043 0.000 1.050 33 T CA 1.086 63.210 62.100 0.041 0.000 1.140 33 T CB -0.208 68.675 68.868 0.025 0.000 0.877 33 T HN -0.022 nan 8.240 nan 0.000 0.457 34 V N 1.942 121.891 119.914 0.058 0.000 2.229 34 V HA -0.115 4.004 4.120 -0.001 0.000 0.243 34 V C 3.001 179.137 176.094 0.070 0.000 1.042 34 V CA 1.744 64.079 62.300 0.059 0.000 1.000 34 V CB -1.276 30.593 31.823 0.077 0.000 0.637 34 V HN 0.524 nan 8.190 nan 0.000 0.446 35 A N -0.235 122.641 122.820 0.092 0.000 2.042 35 A HA -0.213 4.106 4.320 -0.001 0.000 0.222 35 A C 2.298 179.916 177.584 0.057 0.000 1.167 35 A CA 2.401 54.487 52.037 0.081 0.000 0.649 35 A CB -0.673 18.374 19.000 0.079 0.000 0.809 35 A HN 0.633 nan 8.150 nan 0.000 0.457 36 A N -0.675 122.175 122.820 0.049 0.000 1.930 36 A HA 0.024 4.344 4.320 -0.001 0.000 0.215 36 A C 1.952 179.554 177.584 0.031 0.000 1.176 36 A CA 1.761 53.819 52.037 0.036 0.000 0.632 36 A CB -0.313 18.706 19.000 0.032 0.000 0.819 36 A HN 0.495 nan 8.150 nan 0.000 0.445 37 E N 0.461 120.680 120.200 0.032 0.000 2.208 37 E HA 0.067 4.417 4.350 -0.001 0.000 0.193 37 E C 1.455 178.072 176.600 0.027 0.000 0.988 37 E CA 1.274 57.689 56.400 0.025 0.000 0.828 37 E CB -0.286 29.427 29.700 0.020 0.000 0.763 37 E HN 0.422 nan 8.360 nan 0.000 0.478 38 A N 0.339 123.181 122.820 0.037 0.000 2.379 38 A HA 0.161 4.480 4.320 -0.001 0.000 0.236 38 A C -0.292 177.316 177.584 0.040 0.000 1.272 38 A CA 0.350 52.410 52.037 0.039 0.000 0.886 38 A CB -0.143 18.889 19.000 0.052 0.000 0.962 38 A HN 0.167 nan 8.150 nan 0.000 0.504 39 D N -0.355 120.067 120.400 0.036 0.000 2.802 39 D HA -0.120 4.519 4.640 -0.001 0.000 0.229 39 D C -0.451 175.871 176.300 0.038 0.000 1.203 39 D CA 1.049 55.068 54.000 0.032 0.000 0.712 39 D CB -1.376 39.439 40.800 0.025 0.000 0.973 39 D HN 0.190 nan 8.370 nan 0.000 0.407 40 V N 0.427 120.368 119.914 0.046 0.000 2.962 40 V HA 0.464 4.583 4.120 -0.001 0.000 0.313 40 V C -2.019 174.103 176.094 0.047 0.000 1.099 40 V CA -1.922 60.410 62.300 0.054 0.000 0.971 40 V CB 2.385 34.257 31.823 0.081 0.000 1.028 40 V HN -0.039 nan 8.190 nan 0.000 0.430 41 P HA 0.023 nan 4.420 nan 0.000 0.260 41 P C -0.333 176.985 177.300 0.029 0.000 1.172 41 P CA -0.026 63.089 63.100 0.025 0.000 0.760 41 P CB 0.108 31.815 31.700 0.012 0.000 0.773 42 L N 3.326 124.563 121.223 0.023 0.000 2.615 42 L HA -0.081 4.258 4.340 -0.001 0.000 0.284 42 L C 1.889 178.763 176.870 0.007 0.000 1.237 42 L CA 2.086 56.939 54.840 0.022 0.000 0.905 42 L CB -1.091 40.978 42.059 0.017 0.000 1.149 42 L HN 0.891 nan 8.230 nan 0.000 0.499 43 G N 2.657 111.455 108.800 -0.004 0.000 2.347 43 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.247 43 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.247 43 G C 1.310 176.199 174.900 -0.019 0.000 1.037 43 G CA 1.015 46.088 45.100 -0.044 0.000 0.622 43 G HN 0.708 nan 8.290 nan 0.000 0.521 44 S N 0.839 116.552 115.700 0.022 0.000 2.420 44 S HA -0.183 4.286 4.470 -0.001 0.000 0.237 44 S C 2.630 177.309 174.600 0.132 0.000 1.023 44 S CA 2.740 60.974 58.200 0.056 0.000 0.991 44 S CB -0.797 62.443 63.200 0.066 0.000 0.792 44 S HN 1.631 nan 8.310 nan 0.000 0.488 45 T N -2.051 112.583 114.554 0.133 0.000 2.881 45 T HA -0.063 4.287 4.350 -0.001 0.000 0.270 45 T C 1.771 176.579 174.700 0.180 0.000 1.068 45 T CA 1.780 64.021 62.100 0.235 0.000 1.131 45 T CB -1.184 67.823 68.868 0.232 0.000 0.871 45 T HN 0.378 nan 8.240 nan 0.000 0.479 46 T N 0.720 115.267 114.554 -0.013 0.000 2.962 46 T HA 0.003 4.352 4.350 -0.001 0.000 0.270 46 T C 1.303 175.996 174.700 -0.012 0.000 1.088 46 T CA 0.827 62.888 62.100 -0.067 0.000 1.127 46 T CB -0.527 68.255 68.868 -0.143 0.000 0.883 46 T HN 0.552 nan 8.240 nan 0.000 0.493 47 Y N 1.466 121.670 120.300 -0.160 0.000 2.293 47 Y HA -0.159 4.391 4.550 -0.001 0.000 0.291 47 Y C 2.268 177.908 175.900 -0.434 0.000 1.137 47 Y CA 1.232 59.154 58.100 -0.298 0.000 1.202 47 Y CB -0.218 38.005 38.460 -0.396 0.000 0.990 47 Y HN 0.377 nan 8.280 nan 0.000 0.537 48 H N -2.219 116.653 119.070 -0.331 0.000 2.476 48 H HA 0.181 4.736 4.556 -0.001 0.000 0.292 48 H C -0.386 174.353 175.328 -0.982 0.000 1.019 48 H CA 0.586 56.183 56.048 -0.751 0.000 1.330 48 H CB 0.024 29.298 29.762 -0.813 0.000 1.451 48 H HN 0.141 nan 8.280 nan 0.000 0.535 49 F N 0.278 120.301 119.950 0.122 0.000 2.500 49 F HA 0.472 4.999 4.527 -0.001 0.000 0.349 49 F C 1.015 176.902 175.800 0.145 0.000 1.127 49 F CA -0.595 57.479 58.000 0.124 0.000 0.998 49 F CB 1.422 40.522 39.000 0.167 0.000 1.237 49 F HN -0.013 nan 8.300 nan 0.000 0.439 50 A N 1.800 124.727 122.820 0.178 0.000 1.834 50 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 50 A C 1.481 179.221 177.584 0.261 0.000 1.203 50 A CA 1.915 54.037 52.037 0.142 0.000 0.621 50 A CB -0.839 18.205 19.000 0.073 0.000 0.841 50 A HN 0.631 nan 8.150 nan 0.000 0.446 51 T N -3.547 111.138 114.554 0.217 0.000 2.902 51 T HA 0.432 4.781 4.350 -0.001 0.000 0.280 51 T C 0.917 175.677 174.700 0.099 0.000 0.992 51 T CA -0.057 62.148 62.100 0.175 0.000 1.015 51 T CB 1.106 70.029 68.868 0.091 0.000 1.044 51 T HN 0.258 nan 8.240 nan 0.000 0.520 52 L N 0.755 121.929 121.223 -0.081 0.000 2.131 52 L HA 0.033 4.372 4.340 -0.001 0.000 0.210 52 L C 2.023 178.831 176.870 -0.103 0.000 1.092 52 L CA 1.842 56.536 54.840 -0.244 0.000 0.759 52 L CB -1.042 40.874 42.059 -0.239 0.000 0.903 52 L HN 0.767 nan 8.230 nan 0.000 0.435 53 D N -0.171 120.207 120.400 -0.036 0.000 2.133 53 D HA -0.198 4.441 4.640 -0.001 0.000 0.195 53 D C 1.757 178.063 176.300 0.010 0.000 0.997 53 D CA 1.466 55.459 54.000 -0.012 0.000 0.840 53 D CB -0.102 40.705 40.800 0.011 0.000 0.947 53 D HN 0.442 nan 8.370 nan 0.000 0.452 54 D N 0.050 120.491 120.400 0.068 0.000 2.144 54 D HA -0.105 4.535 4.640 -0.001 0.000 0.200 54 D C 2.340 178.664 176.300 0.039 0.000 0.978 54 D CA 0.152 54.242 54.000 0.150 0.000 0.833 54 D CB -0.217 40.763 40.800 0.299 0.000 0.961 54 D HN 0.238 nan 8.370 nan 0.000 0.470 55 L N 0.339 121.510 121.223 -0.086 0.000 1.970 55 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 55 L C 2.619 179.302 176.870 -0.313 0.000 1.071 55 L CA 1.202 55.798 54.840 -0.408 0.000 0.751 55 L CB -0.213 41.687 42.059 -0.264 0.000 0.889 55 L HN 0.031 nan 8.230 nan 0.000 0.432 56 M N -1.346 118.151 119.600 -0.171 0.000 2.108 56 M HA -0.237 4.243 4.480 -0.001 0.000 0.261 56 M C 2.093 178.341 176.300 -0.088 0.000 1.066 56 M CA 1.484 56.713 55.300 -0.118 0.000 1.107 56 M CB -0.316 32.237 32.600 -0.078 0.000 1.356 56 M HN 0.135 nan 8.290 nan 0.000 0.406 57 V N 0.130 120.011 119.914 -0.056 0.000 2.407 57 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 57 V C 2.532 178.612 176.094 -0.024 0.000 1.055 57 V CA 1.947 64.237 62.300 -0.016 0.000 1.049 57 V CB -1.209 30.628 31.823 0.024 0.000 0.662 57 V HN 0.528 nan 8.190 nan 0.000 0.455 58 A N -0.048 122.730 122.820 -0.069 0.000 1.872 58 A HA -0.001 4.319 4.320 -0.001 0.000 0.214 58 A C 2.448 179.978 177.584 -0.091 0.000 1.187 58 A CA 1.743 53.742 52.037 -0.063 0.000 0.614 58 A CB -0.790 18.118 19.000 -0.153 0.000 0.826 58 A HN 0.533 nan 8.150 nan 0.000 0.442 59 A N -0.393 122.339 122.820 -0.147 0.000 1.908 59 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 59 A C 2.147 179.687 177.584 -0.074 0.000 1.181 59 A CA 1.851 53.821 52.037 -0.112 0.000 0.627 59 A CB -0.649 18.276 19.000 -0.125 0.000 0.818 59 A HN 0.711 nan 8.150 nan 0.000 0.445 60 L N -0.313 120.870 121.223 -0.067 0.000 2.093 60 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 60 L C 2.403 179.238 176.870 -0.059 0.000 1.085 60 L CA 2.301 57.103 54.840 -0.064 0.000 0.755 60 L CB -0.563 41.471 42.059 -0.041 0.000 0.904 60 L HN 0.460 nan 8.230 nan 0.000 0.435 61 R N -1.033 119.451 120.500 -0.027 0.000 2.115 61 R HA -0.194 4.145 4.340 -0.001 0.000 0.230 61 R C 2.346 178.646 176.300 -0.001 0.000 1.111 61 R CA 1.682 57.782 56.100 0.000 0.000 0.976 61 R CB -0.174 30.139 30.300 0.022 0.000 0.870 61 R HN 0.641 nan 8.270 nan 0.000 0.445 62 Q N -0.614 119.177 119.800 -0.015 0.000 2.123 62 Q HA -0.029 4.310 4.340 -0.001 0.000 0.196 62 Q C 1.853 177.843 176.000 -0.017 0.000 0.958 62 Q CA 1.136 56.934 55.803 -0.008 0.000 0.841 62 Q CB -0.016 28.715 28.738 -0.013 0.000 0.915 62 Q HN 0.405 nan 8.270 nan 0.000 0.455 63 A N 1.044 123.840 122.820 -0.039 0.000 1.930 63 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 63 A C 1.661 179.197 177.584 -0.081 0.000 1.175 63 A CA 1.512 53.520 52.037 -0.049 0.000 0.627 63 A CB -0.832 18.131 19.000 -0.062 0.000 0.815 63 A HN 0.573 nan 8.150 nan 0.000 0.443 64 N N -0.436 118.192 118.700 -0.120 0.000 2.513 64 N HA -0.137 4.602 4.740 -0.001 0.000 0.187 64 N C 0.912 176.455 175.510 0.055 0.000 1.056 64 N CA 0.660 53.618 53.050 -0.152 0.000 0.907 64 N CB 0.016 38.423 38.487 -0.133 0.000 0.954 64 N HN 0.383 nan 8.380 nan 0.000 0.445 65 E N -0.020 120.207 120.200 0.044 0.000 2.358 65 E HA -0.013 4.337 4.350 -0.001 0.000 0.195 65 E C 1.985 178.621 176.600 0.060 0.000 1.010 65 E CA 0.145 56.588 56.400 0.072 0.000 0.856 65 E CB -0.509 29.216 29.700 0.041 0.000 0.795 65 E HN 0.380 nan 8.360 nan 0.000 0.504 66 G N 0.932 109.751 108.800 0.032 0.000 2.491 66 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.218 66 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.218 66 G C 1.501 176.398 174.900 -0.005 0.000 1.180 66 G CA 0.837 45.942 45.100 0.010 0.000 0.774 66 G HN 0.351 nan 8.290 nan 0.000 0.562 67 F N 2.473 122.353 119.950 -0.117 0.000 2.154 67 F HA -0.039 4.487 4.527 -0.001 0.000 0.301 67 F C 2.782 178.541 175.800 -0.068 0.000 1.087 67 F CA 1.480 59.405 58.000 -0.124 0.000 1.274 67 F CB -0.160 38.811 39.000 -0.049 0.000 1.009 67 F HN 0.238 nan 8.300 nan 0.000 0.485 68 A N 0.788 123.630 122.820 0.037 0.000 1.933 68 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 68 A C 2.370 179.868 177.584 -0.143 0.000 1.175 68 A CA 1.471 53.477 52.037 -0.052 0.000 0.628 68 A CB -0.631 18.392 19.000 0.038 0.000 0.814 68 A HN 0.397 nan 8.150 nan 0.000 0.444 69 R N -0.246 120.193 120.500 -0.101 0.000 2.073 69 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 69 R C 2.216 178.451 176.300 -0.109 0.000 1.134 69 R CA 1.803 57.854 56.100 -0.082 0.000 0.952 69 R CB -1.152 29.122 30.300 -0.042 0.000 0.850 69 R HN 0.649 nan 8.270 nan 0.000 0.433 70 V N -1.341 118.469 119.914 -0.173 0.000 2.720 70 V HA -0.113 4.007 4.120 -0.001 0.000 0.256 70 V C 2.136 178.167 176.094 -0.105 0.000 1.082 70 V CA 1.548 63.780 62.300 -0.114 0.000 1.101 70 V CB -0.594 31.094 31.823 -0.225 0.000 0.693 70 V HN 0.085 nan 8.190 nan 0.000 0.479 71 V N 0.455 120.177 119.914 -0.319 0.000 2.719 71 V HA 0.087 4.206 4.120 -0.001 0.000 0.252 71 V C 2.794 178.834 176.094 -0.091 0.000 1.065 71 V CA 1.772 63.922 62.300 -0.250 0.000 1.086 71 V CB -0.180 31.442 31.823 -0.336 0.000 0.700 71 V HN 0.670 nan 8.190 nan 0.000 0.467 72 A N -0.016 122.751 122.820 -0.089 0.000 1.897 72 A HA 0.066 4.385 4.320 -0.001 0.000 0.215 72 A C 2.260 179.810 177.584 -0.056 0.000 1.181 72 A CA 1.620 53.621 52.037 -0.060 0.000 0.620 72 A CB -0.781 18.184 19.000 -0.058 0.000 0.821 72 A HN 0.738 nan 8.150 nan 0.000 0.443 73 A N -1.372 121.412 122.820 -0.061 0.000 2.235 73 A HA 0.140 4.459 4.320 -0.001 0.000 0.208 73 A C 0.357 177.739 177.584 -0.337 0.000 1.172 73 A CA 0.583 52.525 52.037 -0.157 0.000 0.786 73 A CB -0.494 18.412 19.000 -0.157 0.000 0.804 73 A HN 0.600 nan 8.150 nan 0.000 0.479 74 H N -1.466 117.557 119.070 -0.079 0.000 2.569 74 H HA 0.298 4.853 4.556 -0.001 0.000 0.247 74 H C -2.296 172.994 175.328 -0.064 0.000 1.346 74 H CA -1.408 54.601 56.048 -0.065 0.000 1.502 74 H CB 0.923 30.638 29.762 -0.077 0.000 1.512 74 H HN 0.111 nan 8.280 nan 0.000 0.502 75 P HA -0.144 nan 4.420 nan 0.000 0.222 75 P C 1.474 178.781 177.300 0.012 0.000 1.147 75 P CA 1.086 64.185 63.100 -0.002 0.000 0.790 75 P CB 0.343 32.032 31.700 -0.018 0.000 0.780 76 A N -0.757 122.083 122.820 0.033 0.000 2.139 76 A HA -0.158 4.161 4.320 -0.001 0.000 0.221 76 A C 1.961 179.560 177.584 0.024 0.000 1.159 76 A CA 1.290 53.347 52.037 0.032 0.000 0.662 76 A CB -1.495 17.536 19.000 0.052 0.000 0.796 76 A HN 0.207 nan 8.150 nan 0.000 0.463 77 L N -1.581 119.654 121.223 0.021 0.000 2.477 77 L HA 0.048 4.387 4.340 -0.001 0.000 0.220 77 L C 2.188 179.055 176.870 -0.005 0.000 1.106 77 L CA 0.701 55.541 54.840 0.001 0.000 0.851 77 L CB 0.079 42.125 42.059 -0.022 0.000 0.994 77 L HN 0.241 nan 8.230 nan 0.000 0.462 78 S N -1.392 114.304 115.700 -0.006 0.000 2.524 78 S HA -0.026 4.444 4.470 -0.001 0.000 0.216 78 S C 0.503 175.099 174.600 -0.007 0.000 0.987 78 S CA -0.114 58.079 58.200 -0.011 0.000 0.909 78 S CB -0.135 63.055 63.200 -0.015 0.000 0.781 78 S HN 0.285 nan 8.310 nan 0.000 0.521 79 D N 2.518 122.917 120.400 -0.003 0.000 2.348 79 D HA 0.132 4.772 4.640 -0.001 0.000 0.259 79 D C -1.835 174.464 176.300 -0.002 0.000 1.296 79 D CA -2.014 51.984 54.000 -0.002 0.000 0.931 79 D CB 1.063 41.864 40.800 0.002 0.000 1.067 79 D HN 0.022 nan 8.370 nan 0.000 0.503 80 P HA -0.109 nan 4.420 nan 0.000 0.220 80 P C 0.082 177.380 177.300 -0.002 0.000 1.144 80 P CA 0.917 64.015 63.100 -0.004 0.000 0.800 80 P CB 0.277 31.974 31.700 -0.005 0.000 0.772 81 E N -0.528 119.671 120.200 -0.001 0.000 2.663 81 E HA 0.463 4.812 4.350 -0.001 0.000 0.240 81 E C -0.227 176.374 176.600 0.002 0.000 1.227 81 E CA -0.196 56.204 56.400 0.000 0.000 1.528 81 E CB 0.318 30.018 29.700 -0.000 0.000 1.472 81 E HN 0.055 nan 8.360 nan 0.000 0.433 82 A N 0.952 123.773 122.820 0.003 0.000 2.520 82 A HA 0.262 4.581 4.320 -0.001 0.000 0.298 82 A C -0.761 176.827 177.584 0.007 0.000 1.051 82 A CA -0.855 51.186 52.037 0.006 0.000 0.690 82 A CB 1.343 20.349 19.000 0.009 0.000 1.281 82 A HN 0.041 nan 8.150 nan 0.000 0.402 83 D N 2.399 122.804 120.400 0.009 0.000 2.389 83 D HA -0.006 4.633 4.640 -0.001 0.000 0.278 83 D C 1.092 177.398 176.300 0.010 0.000 1.398 83 D CA 0.206 54.211 54.000 0.008 0.000 1.090 83 D CB -0.033 40.773 40.800 0.011 0.000 1.108 83 D HN 0.501 nan 8.370 nan 0.000 0.532 84 L N 2.751 123.978 121.223 0.007 0.000 2.012 84 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 84 L C 2.076 178.954 176.870 0.013 0.000 1.073 84 L CA 1.066 55.911 54.840 0.008 0.000 0.748 84 L CB -0.197 41.864 42.059 0.004 0.000 0.891 84 L HN 0.333 nan 8.230 nan 0.000 0.431 85 S N -0.136 115.569 115.700 0.009 0.000 2.365 85 S HA -0.216 4.253 4.470 -0.001 0.000 0.221 85 S C 1.815 176.428 174.600 0.022 0.000 1.037 85 S CA 1.504 59.710 58.200 0.010 0.000 1.060 85 S CB -0.997 62.202 63.200 -0.002 0.000 0.974 85 S HN 0.689 nan 8.310 nan 0.000 0.427 86 G N 0.748 109.561 108.800 0.020 0.000 2.422 86 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.218 86 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.218 86 G C 1.345 176.267 174.900 0.038 0.000 1.146 86 G CA 1.017 46.136 45.100 0.031 0.000 0.769 86 G HN 0.432 nan 8.290 nan 0.000 0.547 87 E N 0.146 120.362 120.200 0.027 0.000 2.051 87 E HA 0.021 4.371 4.350 -0.001 0.000 0.192 87 E C 2.519 179.122 176.600 0.004 0.000 0.991 87 E CA 0.498 56.909 56.400 0.017 0.000 0.799 87 E CB -0.379 29.330 29.700 0.014 0.000 0.748 87 E HN 0.404 nan 8.360 nan 0.000 0.449 88 L N -0.386 120.850 121.223 0.021 0.000 2.017 88 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 88 L C 2.303 179.220 176.870 0.077 0.000 1.073 88 L CA 1.200 56.063 54.840 0.039 0.000 0.745 88 L CB -0.463 41.629 42.059 0.055 0.000 0.894 88 L HN 0.209 nan 8.230 nan 0.000 0.432 89 A N -0.625 122.258 122.820 0.106 0.000 2.032 89 A HA -0.237 4.083 4.320 -0.001 0.000 0.221 89 A C 2.314 180.036 177.584 0.230 0.000 1.165 89 A CA 1.470 53.629 52.037 0.203 0.000 0.645 89 A CB -0.429 18.659 19.000 0.146 0.000 0.807 89 A HN 0.271 nan 8.150 nan 0.000 0.453 90 R N -0.609 119.961 120.500 0.116 0.000 2.052 90 R HA -0.013 4.327 4.340 -0.001 0.000 0.226 90 R C 2.159 178.470 176.300 0.019 0.000 1.145 90 R CA 1.455 57.606 56.100 0.086 0.000 0.952 90 R CB -1.276 29.050 30.300 0.044 0.000 0.847 90 R HN 0.367 nan 8.270 nan 0.000 0.431 91 V N 1.844 121.704 119.914 -0.089 0.000 2.546 91 V HA -0.231 3.888 4.120 -0.001 0.000 0.254 91 V C 2.332 178.412 176.094 -0.024 0.000 1.076 91 V CA 1.291 63.483 62.300 -0.180 0.000 1.087 91 V CB -0.514 31.124 31.823 -0.308 0.000 0.674 91 V HN 0.141 nan 8.190 nan 0.000 0.470 92 L N 0.964 122.196 121.223 0.015 0.000 2.131 92 L HA 0.115 4.455 4.340 -0.001 0.000 0.206 92 L C 2.370 179.091 176.870 -0.249 0.000 1.087 92 L CA 2.092 56.920 54.840 -0.019 0.000 0.767 92 L CB -1.090 40.966 42.059 -0.005 0.000 0.917 92 L HN 0.282 nan 8.230 nan 0.000 0.441 93 G N -1.626 107.057 108.800 -0.196 0.000 2.448 93 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.218 93 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.218 93 G C 1.449 176.347 174.900 -0.003 0.000 1.135 93 G CA 0.467 45.478 45.100 -0.147 0.000 0.784 93 G HN 0.432 nan 8.290 nan 0.000 0.543 94 E N -0.763 119.467 120.200 0.050 0.000 2.047 94 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 94 E C 2.035 178.710 176.600 0.125 0.000 0.987 94 E CA 0.718 57.170 56.400 0.087 0.000 0.799 94 E CB -0.185 29.571 29.700 0.093 0.000 0.752 94 E HN 0.554 nan 8.360 nan 0.000 0.449 95 W N 1.116 122.378 121.300 -0.063 0.000 2.388 95 W HA -0.062 4.598 4.660 -0.000 0.000 0.294 95 W C 1.429 177.917 176.519 -0.051 0.000 1.212 95 W CA 1.055 58.376 57.345 -0.041 0.000 1.271 95 W CB 0.008 29.455 29.460 -0.021 0.000 1.126 95 W HN -0.037 nan 8.180 nan 0.000 0.535 96 L N -0.076 121.081 121.223 -0.110 0.000 2.591 96 L HA 0.240 4.579 4.340 -0.001 0.000 0.228 96 L C 2.143 178.926 176.870 -0.145 0.000 1.133 96 L CA 0.757 55.444 54.840 -0.255 0.000 0.880 96 L CB -0.775 41.130 42.059 -0.257 0.000 1.033 96 L HN 0.143 nan 8.230 nan 0.000 0.450 97 G N -0.723 108.031 108.800 -0.075 0.000 2.850 97 G HA2 0.131 4.090 3.960 -0.001 0.000 0.211 97 G HA3 0.131 4.090 3.960 -0.001 0.000 0.211 97 G C 0.733 175.615 174.900 -0.030 0.000 1.124 97 G CA 0.324 45.412 45.100 -0.020 0.000 0.769 97 G HN 0.325 nan 8.290 nan 0.000 0.535 98 G N 0.448 109.219 108.800 -0.049 0.000 2.788 98 G HA2 0.457 4.417 3.960 -0.001 0.000 0.327 98 G HA3 0.457 4.417 3.960 -0.001 0.000 0.327 98 G C -0.928 173.933 174.900 -0.066 0.000 1.249 98 G CA -0.176 44.903 45.100 -0.036 0.000 1.063 98 G HN 0.248 nan 8.290 nan 0.000 0.497 99 D N 0.778 121.138 120.400 -0.067 0.000 5.864 99 D HA -0.174 4.465 4.640 -0.001 0.000 0.244 99 D C 1.325 177.547 176.300 -0.129 0.000 1.511 99 D CA 0.170 54.125 54.000 -0.074 0.000 1.451 99 D CB 0.571 41.345 40.800 -0.044 0.000 0.732 99 D HN 0.379 nan 8.370 nan 0.000 0.394 100 R N 2.421 122.839 120.500 -0.136 0.000 2.307 100 R HA 0.010 4.350 4.340 -0.001 0.000 0.199 100 R C 1.790 178.003 176.300 -0.145 0.000 1.000 100 R CA 1.199 57.185 56.100 -0.189 0.000 1.023 100 R CB -0.493 29.715 30.300 -0.155 0.000 0.908 100 R HN 0.626 nan 8.270 nan 0.000 0.473 101 T N -1.021 113.479 114.554 -0.090 0.000 2.833 101 T HA -0.091 4.258 4.350 -0.001 0.000 0.269 101 T C 1.971 176.649 174.700 -0.038 0.000 1.054 101 T CA 1.374 63.443 62.100 -0.052 0.000 1.135 101 T CB -0.215 68.634 68.868 -0.031 0.000 0.869 101 T HN 0.377 nan 8.240 nan 0.000 0.466 102 G N 1.374 110.146 108.800 -0.047 0.000 2.404 102 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.214 102 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.214 102 G C 1.669 176.587 174.900 0.030 0.000 1.189 102 G CA 0.680 45.793 45.100 0.021 0.000 0.789 102 G HN 0.440 nan 8.290 nan 0.000 0.533 103 V N 0.993 120.778 119.914 -0.215 0.000 2.332 103 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 103 V C 2.671 178.743 176.094 -0.037 0.000 1.055 103 V CA 2.311 64.350 62.300 -0.434 0.000 1.038 103 V CB -0.580 30.640 31.823 -1.005 0.000 0.651 103 V HN 0.464 nan 8.190 nan 0.000 0.450 104 E N 0.511 120.681 120.200 -0.049 0.000 2.028 104 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 104 E C 2.206 178.852 176.600 0.076 0.000 0.988 104 E CA 1.548 57.965 56.400 0.029 0.000 0.799 104 E CB -0.337 29.351 29.700 -0.020 0.000 0.755 104 E HN 0.661 nan 8.360 nan 0.000 0.447 105 L N 0.446 121.695 121.223 0.043 0.000 2.083 105 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 105 L C 2.219 179.117 176.870 0.048 0.000 1.083 105 L CA 1.943 56.806 54.840 0.037 0.000 0.752 105 L CB -0.636 41.434 42.059 0.018 0.000 0.899 105 L HN 0.027 nan 8.230 nan 0.000 0.433 106 E N -1.058 119.183 120.200 0.068 0.000 2.072 106 E HA -0.249 4.101 4.350 -0.001 0.000 0.191 106 E C 2.190 178.782 176.600 -0.013 0.000 0.985 106 E CA 1.275 57.677 56.400 0.003 0.000 0.801 106 E CB -0.402 29.308 29.700 0.015 0.000 0.750 106 E HN 0.655 nan 8.360 nan 0.000 0.452 107 Y N 1.044 121.397 120.300 0.088 0.000 2.145 107 Y HA -0.211 4.338 4.550 -0.001 0.000 0.286 107 Y C 2.499 178.450 175.900 0.084 0.000 1.145 107 Y CA 1.854 60.028 58.100 0.124 0.000 1.148 107 Y CB 0.032 38.563 38.460 0.118 0.000 0.981 107 Y HN 0.178 nan 8.280 nan 0.000 0.507 108 E N 0.279 120.602 120.200 0.206 0.000 2.070 108 E HA -0.254 4.095 4.350 -0.001 0.000 0.197 108 E C 2.063 178.705 176.600 0.069 0.000 1.004 108 E CA 1.586 58.049 56.400 0.105 0.000 0.805 108 E CB -0.315 29.419 29.700 0.056 0.000 0.744 108 E HN 0.465 nan 8.360 nan 0.000 0.451 109 L N -0.102 121.152 121.223 0.052 0.000 2.017 109 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 109 L C 2.595 179.497 176.870 0.054 0.000 1.073 109 L CA 1.445 56.298 54.840 0.022 0.000 0.745 109 L CB -0.628 41.425 42.059 -0.010 0.000 0.894 109 L HN 0.320 nan 8.230 nan 0.000 0.432 110 Y N 0.942 121.179 120.300 -0.105 0.000 2.114 110 Y HA -0.219 4.330 4.550 -0.001 0.000 0.284 110 Y C 2.249 178.128 175.900 -0.034 0.000 1.143 110 Y CA 1.459 59.478 58.100 -0.135 0.000 1.135 110 Y CB -0.443 37.828 38.460 -0.314 0.000 0.980 110 Y HN -0.004 nan 8.280 nan 0.000 0.499 111 L N 0.186 121.357 121.223 -0.086 0.000 2.456 111 L HA -0.110 4.230 4.340 -0.001 0.000 0.224 111 L C 2.616 179.421 176.870 -0.109 0.000 1.148 111 L CA 0.761 55.497 54.840 -0.173 0.000 0.825 111 L CB -0.840 41.211 42.059 -0.014 0.000 0.937 111 L HN 0.354 nan 8.230 nan 0.000 0.450 112 A N 0.289 123.077 122.820 -0.054 0.000 2.067 112 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 112 A C 2.587 180.140 177.584 -0.051 0.000 1.158 112 A CA 1.322 53.334 52.037 -0.040 0.000 0.661 112 A CB -0.437 18.549 19.000 -0.022 0.000 0.801 112 A HN 0.382 nan 8.150 nan 0.000 0.452 113 A N -0.096 122.680 122.820 -0.072 0.000 1.986 113 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 113 A C 2.005 179.552 177.584 -0.063 0.000 1.171 113 A CA 1.733 53.733 52.037 -0.061 0.000 0.640 113 A CB -0.661 18.294 19.000 -0.075 0.000 0.811 113 A HN 0.743 nan 8.150 nan 0.000 0.451 114 L N -0.572 120.599 121.223 -0.086 0.000 2.082 114 L HA -0.261 4.079 4.340 -0.001 0.000 0.223 114 L C 1.992 178.838 176.870 -0.040 0.000 1.086 114 L CA 2.564 57.364 54.840 -0.066 0.000 0.793 114 L CB -0.196 41.825 42.059 -0.064 0.000 0.896 114 L HN 0.501 nan 8.230 nan 0.000 0.441 115 R N -1.602 118.878 120.500 -0.034 0.000 2.572 115 R HA 0.286 4.626 4.340 -0.001 0.000 0.370 115 R C -0.249 176.040 176.300 -0.017 0.000 1.005 115 R CA -0.171 55.916 56.100 -0.022 0.000 1.146 115 R CB 0.502 30.790 30.300 -0.020 0.000 1.390 115 R HN 0.237 nan 8.270 nan 0.000 0.553 116 R N 0.932 121.421 120.500 -0.019 0.000 2.477 116 R HA 0.236 4.576 4.340 -0.001 0.000 0.285 116 R C -2.324 173.972 176.300 -0.006 0.000 1.415 116 R CA -1.782 54.311 56.100 -0.012 0.000 1.446 116 R CB 1.182 31.473 30.300 -0.015 0.000 1.110 116 R HN -0.162 nan 8.270 nan 0.000 0.590 117 P HA -0.347 nan 4.420 nan 0.000 0.221 117 P C 1.282 178.588 177.300 0.010 0.000 1.153 117 P CA 2.002 65.104 63.100 0.004 0.000 0.858 117 P CB 0.326 32.030 31.700 0.005 0.000 0.783 118 A N -0.697 122.129 122.820 0.011 0.000 1.869 118 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 118 A C 2.132 179.729 177.584 0.021 0.000 1.203 118 A CA 2.019 54.067 52.037 0.017 0.000 0.638 118 A CB -1.719 17.290 19.000 0.016 0.000 0.831 118 A HN 0.183 nan 8.150 nan 0.000 0.450 119 L N -0.802 120.429 121.223 0.015 0.000 2.362 119 L HA -0.159 4.181 4.340 -0.001 0.000 0.219 119 L C 2.713 179.605 176.870 0.036 0.000 1.134 119 L CA 0.515 55.368 54.840 0.022 0.000 0.807 119 L CB -0.477 41.588 42.059 0.010 0.000 0.927 119 L HN 0.342 nan 8.230 nan 0.000 0.447 120 R N 0.627 121.144 120.500 0.027 0.000 2.097 120 R HA -0.172 4.168 4.340 -0.001 0.000 0.236 120 R C -0.191 176.145 176.300 0.059 0.000 1.135 120 R CA 1.914 58.035 56.100 0.036 0.000 0.934 120 R CB -2.194 28.120 30.300 0.023 0.000 0.846 120 R HN 0.382 nan 8.270 nan 0.000 0.431 121 P HA -0.116 nan 4.420 nan 0.000 0.216 121 P C 1.733 179.079 177.300 0.076 0.000 1.153 121 P CA 1.430 64.564 63.100 0.056 0.000 0.858 121 P CB -0.202 31.524 31.700 0.043 0.000 0.789 122 V N 1.230 121.190 119.914 0.077 0.000 2.261 122 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 122 V C 2.947 179.129 176.094 0.146 0.000 1.047 122 V CA 2.357 64.712 62.300 0.091 0.000 1.015 122 V CB -1.978 29.885 31.823 0.066 0.000 0.642 122 V HN 0.109 nan 8.190 nan 0.000 0.446 123 A N -0.024 122.903 122.820 0.177 0.000 2.024 123 A HA -0.097 4.222 4.320 -0.001 0.000 0.220 123 A C 2.321 180.109 177.584 0.340 0.000 1.164 123 A CA 2.170 54.403 52.037 0.326 0.000 0.643 123 A CB -0.622 18.556 19.000 0.296 0.000 0.806 123 A HN 0.618 nan 8.150 nan 0.000 0.451 124 A N -0.805 122.137 122.820 0.204 0.000 1.975 124 A HA 0.032 4.351 4.320 -0.001 0.000 0.215 124 A C 1.858 179.510 177.584 0.114 0.000 1.170 124 A CA 1.136 53.264 52.037 0.151 0.000 0.656 124 A CB -0.295 18.760 19.000 0.092 0.000 0.821 124 A HN 0.590 nan 8.150 nan 0.000 0.449 125 E N -1.096 119.175 120.200 0.118 0.000 2.012 125 E HA -0.269 4.080 4.350 -0.001 0.000 0.197 125 E C 1.725 178.364 176.600 0.065 0.000 1.007 125 E CA 1.590 58.038 56.400 0.080 0.000 0.816 125 E CB -0.319 29.436 29.700 0.092 0.000 0.762 125 E HN 0.824 nan 8.360 nan 0.000 0.451 126 W N 1.286 122.546 121.300 -0.066 0.000 2.341 126 W HA -0.235 4.425 4.660 -0.001 0.000 0.283 126 W C 2.099 178.525 176.519 -0.154 0.000 1.215 126 W CA 1.913 59.179 57.345 -0.131 0.000 1.211 126 W CB -0.153 29.183 29.460 -0.207 0.000 1.131 126 W HN 0.077 nan 8.180 nan 0.000 0.552 127 A N -0.138 122.635 122.820 -0.077 0.000 1.930 127 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 127 A C 2.022 179.418 177.584 -0.314 0.000 1.175 127 A CA 1.867 53.759 52.037 -0.242 0.000 0.627 127 A CB -0.828 18.206 19.000 0.056 0.000 0.815 127 A HN 0.551 nan 8.150 nan 0.000 0.443 128 E N -0.668 119.414 120.200 -0.197 0.000 2.190 128 E HA 0.027 4.376 4.350 -0.001 0.000 0.191 128 E C 2.023 178.498 176.600 -0.208 0.000 0.978 128 E CA 0.627 56.927 56.400 -0.166 0.000 0.839 128 E CB -0.318 29.330 29.700 -0.086 0.000 0.787 128 E HN 0.467 nan 8.360 nan 0.000 0.473 129 G N 1.298 109.954 108.800 -0.241 0.000 2.545 129 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.217 129 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.217 129 G C 1.610 176.340 174.900 -0.283 0.000 1.218 129 G CA 1.376 46.344 45.100 -0.220 0.000 0.787 129 G HN 0.226 nan 8.290 nan 0.000 0.571 130 V N 1.814 121.400 119.914 -0.547 0.000 2.469 130 V HA -0.108 4.012 4.120 -0.001 0.000 0.251 130 V C 3.011 178.901 176.094 -0.340 0.000 1.064 130 V CA 1.920 63.885 62.300 -0.557 0.000 1.066 130 V CB -1.192 29.925 31.823 -1.177 0.000 0.667 130 V HN 0.499 nan 8.190 nan 0.000 0.461 131 G N -0.088 108.519 108.800 -0.321 0.000 2.637 131 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.215 131 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.215 131 G C 1.809 176.632 174.900 -0.128 0.000 1.289 131 G CA 1.133 46.115 45.100 -0.197 0.000 0.816 131 G HN 0.588 nan 8.290 nan 0.000 0.580 132 A N 0.208 122.963 122.820 -0.108 0.000 1.927 132 A HA -0.102 4.217 4.320 -0.001 0.000 0.220 132 A C 2.326 179.875 177.584 -0.060 0.000 1.185 132 A CA 1.973 53.967 52.037 -0.072 0.000 0.639 132 A CB -0.644 18.318 19.000 -0.063 0.000 0.820 132 A HN 0.647 nan 8.150 nan 0.000 0.451 133 L N -0.883 120.300 121.223 -0.067 0.000 2.661 133 L HA -0.052 4.288 4.340 -0.001 0.000 0.236 133 L C 0.649 177.507 176.870 -0.020 0.000 1.176 133 L CA 1.829 56.649 54.840 -0.034 0.000 0.836 133 L CB -0.366 41.688 42.059 -0.008 0.000 0.960 133 L HN 0.599 nan 8.230 nan 0.000 0.455 134 L N -6.109 115.094 121.223 -0.034 0.000 3.722 134 L HA 0.537 4.876 4.340 -0.001 0.000 0.383 134 L C 0.576 177.425 176.870 -0.036 0.000 1.308 134 L CA 0.567 55.393 54.840 -0.024 0.000 1.117 134 L CB -1.257 40.799 42.059 -0.005 0.000 1.361 134 L HN -0.208 nan 8.230 nan 0.000 0.591 135 A N 0.534 123.328 122.820 -0.044 0.000 1.970 135 A HA 0.713 5.033 4.320 -0.001 0.000 0.204 135 A C 2.240 179.805 177.584 -0.032 0.000 1.325 135 A CA 0.918 52.929 52.037 -0.043 0.000 0.767 135 A CB -0.469 18.498 19.000 -0.055 0.000 0.949 135 A HN 0.561 nan 8.150 nan 0.000 0.481 136 A N 0.627 123.429 122.820 -0.031 0.000 2.159 136 A HA -0.202 4.117 4.320 -0.001 0.000 0.222 136 A C 1.586 179.159 177.584 -0.019 0.000 1.163 136 A CA 1.332 53.355 52.037 -0.024 0.000 0.664 136 A CB -0.652 18.335 19.000 -0.023 0.000 0.803 136 A HN 0.507 nan 8.150 nan 0.000 0.470 137 R N 0.427 120.915 120.500 -0.019 0.000 4.739 137 R HA 0.189 4.528 4.340 -0.001 0.000 0.203 137 R C 0.342 176.633 176.300 -0.015 0.000 2.125 137 R CA 0.520 56.611 56.100 -0.015 0.000 1.743 137 R CB -1.209 29.083 30.300 -0.014 0.000 1.271 137 R HN 0.444 nan 8.270 nan 0.000 0.746 138 T N 1.070 115.615 114.554 -0.015 0.000 0.541 138 T HA -0.280 4.069 4.350 -0.001 0.000 0.774 138 T C -0.439 174.252 174.700 -0.016 0.000 0.992 138 T CA 0.894 62.986 62.100 -0.014 0.000 4.077 138 T CB -0.086 68.775 68.868 -0.011 0.000 2.303 138 T HN 0.853 nan 8.240 nan 0.000 0.398 139 D N 2.944 123.335 120.400 -0.015 0.000 4.874 139 D HA -0.086 4.554 4.640 -0.001 0.000 0.228 139 D C -1.916 174.373 176.300 -0.019 0.000 1.423 139 D CA 0.353 54.344 54.000 -0.015 0.000 1.130 139 D CB -0.074 40.718 40.800 -0.014 0.000 0.564 139 D HN 0.375 nan 8.370 nan 0.000 0.272 140 P HA -0.071 nan 4.420 nan 0.000 0.215 140 P C 1.494 178.781 177.300 -0.021 0.000 1.157 140 P CA 1.268 64.355 63.100 -0.020 0.000 0.859 140 P CB 0.200 31.890 31.700 -0.016 0.000 0.786 141 T N -0.433 114.111 114.554 -0.016 0.000 2.555 141 T HA -0.177 4.172 4.350 -0.001 0.000 0.264 141 T C 1.771 176.460 174.700 -0.018 0.000 1.083 141 T CA 2.457 64.549 62.100 -0.014 0.000 1.179 141 T CB -1.532 67.330 68.868 -0.010 0.000 0.863 141 T HN 0.153 nan 8.240 nan 0.000 0.412 142 T N 1.959 116.503 114.554 -0.018 0.000 2.751 142 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 142 T C 2.197 176.879 174.700 -0.031 0.000 1.045 142 T CA 1.261 63.349 62.100 -0.021 0.000 1.142 142 T CB -0.624 68.233 68.868 -0.019 0.000 0.851 142 T HN 0.476 nan 8.240 nan 0.000 0.474 143 A N 2.473 125.271 122.820 -0.036 0.000 1.858 143 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 143 A C 2.345 179.890 177.584 -0.065 0.000 1.190 143 A CA 1.868 53.873 52.037 -0.053 0.000 0.617 143 A CB -0.512 18.458 19.000 -0.051 0.000 0.827 143 A HN 0.702 nan 8.150 nan 0.000 0.443 144 R N -0.739 119.731 120.500 -0.049 0.000 2.153 144 R HA 0.270 4.610 4.340 -0.001 0.000 0.218 144 R C 2.018 178.299 176.300 -0.031 0.000 1.072 144 R CA 1.105 57.177 56.100 -0.046 0.000 0.990 144 R CB -0.481 29.803 30.300 -0.028 0.000 0.889 144 R HN 0.318 nan 8.270 nan 0.000 0.452 145 A N 1.815 124.622 122.820 -0.022 0.000 2.066 145 A HA 0.025 4.344 4.320 -0.001 0.000 0.218 145 A C 2.123 179.699 177.584 -0.013 0.000 1.157 145 A CA 0.484 52.516 52.037 -0.009 0.000 0.670 145 A CB -0.232 18.765 19.000 -0.006 0.000 0.804 145 A HN 0.228 nan 8.150 nan 0.000 0.453 146 L N 0.132 121.334 121.223 -0.035 0.000 2.017 146 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 146 L C 2.579 179.417 176.870 -0.054 0.000 1.073 146 L CA 1.868 56.682 54.840 -0.044 0.000 0.745 146 L CB -0.978 41.041 42.059 -0.067 0.000 0.894 146 L HN 0.319 nan 8.230 nan 0.000 0.432 147 V N -0.025 119.835 119.914 -0.089 0.000 2.295 147 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 147 V C 2.859 178.982 176.094 0.048 0.000 1.049 147 V CA 1.559 63.803 62.300 -0.093 0.000 1.024 147 V CB -1.383 30.354 31.823 -0.145 0.000 0.648 147 V HN 0.476 nan 8.190 nan 0.000 0.447 148 A N 0.090 122.943 122.820 0.056 0.000 1.902 148 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 148 A C 2.379 180.021 177.584 0.096 0.000 1.181 148 A CA 2.139 54.233 52.037 0.094 0.000 0.623 148 A CB -0.786 18.254 19.000 0.066 0.000 0.818 148 A HN 0.356 nan 8.150 nan 0.000 0.443 149 V N -0.500 119.452 119.914 0.063 0.000 2.490 149 V HA -0.200 3.919 4.120 -0.001 0.000 0.250 149 V C 2.459 178.611 176.094 0.096 0.000 1.061 149 V CA 1.661 64.000 62.300 0.064 0.000 1.064 149 V CB -0.723 31.118 31.823 0.029 0.000 0.670 149 V HN 0.463 nan 8.190 nan 0.000 0.461 150 L N -0.091 121.192 121.223 0.100 0.000 2.005 150 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 150 L C 2.201 179.205 176.870 0.224 0.000 1.072 150 L CA 1.942 56.865 54.840 0.139 0.000 0.744 150 L CB -0.940 41.170 42.059 0.084 0.000 0.895 150 L HN 0.264 nan 8.230 nan 0.000 0.433 151 D N -0.747 119.811 120.400 0.264 0.000 2.116 151 D HA -0.179 4.460 4.640 -0.001 0.000 0.193 151 D C 2.084 178.528 176.300 0.240 0.000 0.998 151 D CA 1.511 55.725 54.000 0.357 0.000 0.836 151 D CB -0.481 40.542 40.800 0.372 0.000 0.951 151 D HN 0.397 nan 8.370 nan 0.000 0.449 152 G N 0.719 109.626 108.800 0.178 0.000 2.459 152 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 152 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 152 G C 1.860 176.854 174.900 0.156 0.000 1.183 152 G CA 0.576 45.758 45.100 0.137 0.000 0.776 152 G HN 0.305 nan 8.290 nan 0.000 0.552 153 I N 0.183 120.865 120.570 0.186 0.000 2.248 153 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 153 I C 2.851 179.121 176.117 0.256 0.000 1.107 153 I CA 0.697 62.144 61.300 0.245 0.000 1.373 153 I CB -0.275 37.869 38.000 0.240 0.000 1.055 153 I HN 0.237 nan 8.210 nan 0.000 0.418 154 C N 0.452 119.893 119.300 0.235 0.000 2.541 154 C HA -0.107 4.353 4.460 -0.001 0.000 0.282 154 C C 2.687 177.705 174.990 0.047 0.000 1.263 154 C CA 0.441 59.583 59.018 0.208 0.000 1.709 154 C CB -0.883 27.080 27.740 0.372 0.000 2.097 154 C HN 0.423 nan 8.230 nan 0.000 0.480 155 L N 0.700 121.897 121.223 -0.042 0.000 2.187 155 L HA -0.245 4.095 4.340 -0.001 0.000 0.213 155 L C 2.701 179.544 176.870 -0.044 0.000 1.100 155 L CA 1.518 56.274 54.840 -0.140 0.000 0.765 155 L CB -0.793 41.187 42.059 -0.132 0.000 0.904 155 L HN 0.543 nan 8.230 nan 0.000 0.437 156 Q N -0.346 119.472 119.800 0.031 0.000 2.226 156 Q HA -0.171 4.169 4.340 -0.001 0.000 0.204 156 Q C 2.070 178.089 176.000 0.032 0.000 0.975 156 Q CA 1.346 57.175 55.803 0.043 0.000 0.866 156 Q CB 0.227 29.023 28.738 0.097 0.000 0.915 156 Q HN 0.384 nan 8.270 nan 0.000 0.440 157 V N 0.188 120.134 119.914 0.054 0.000 2.326 157 V HA -0.179 3.941 4.120 -0.001 0.000 0.238 157 V C 2.171 178.259 176.094 -0.011 0.000 1.038 157 V CA 1.074 63.405 62.300 0.051 0.000 1.032 157 V CB -0.379 31.518 31.823 0.123 0.000 0.675 157 V HN 0.357 nan 8.190 nan 0.000 0.467 158 L N -0.473 120.719 121.223 -0.053 0.000 2.129 158 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 158 L C 2.222 179.038 176.870 -0.089 0.000 1.087 158 L CA 1.192 55.972 54.840 -0.100 0.000 0.757 158 L CB -0.476 41.472 42.059 -0.185 0.000 0.896 158 L HN 0.319 nan 8.230 nan 0.000 0.434 159 L N -1.228 119.947 121.223 -0.080 0.000 2.298 159 L HA -0.020 4.320 4.340 -0.001 0.000 0.209 159 L C 2.554 179.398 176.870 -0.044 0.000 1.084 159 L CA 1.731 56.532 54.840 -0.065 0.000 0.816 159 L CB -0.859 41.160 42.059 -0.067 0.000 0.967 159 L HN 0.332 nan 8.230 nan 0.000 0.460 160 T N -5.460 109.074 114.554 -0.035 0.000 3.044 160 T HA 0.048 4.397 4.350 -0.001 0.000 0.250 160 T C 0.667 175.351 174.700 -0.027 0.000 1.081 160 T CA 0.209 62.292 62.100 -0.029 0.000 1.040 160 T CB -0.033 68.820 68.868 -0.027 0.000 0.962 160 T HN 0.173 nan 8.240 nan 0.000 0.506 161 D N 2.087 122.470 120.400 -0.027 0.000 2.716 161 D HA -0.129 4.510 4.640 -0.001 0.000 0.239 161 D C -0.377 175.912 176.300 -0.018 0.000 1.125 161 D CA 1.306 55.292 54.000 -0.024 0.000 0.681 161 D CB -1.452 39.333 40.800 -0.025 0.000 1.070 161 D HN 0.826 nan 8.370 nan 0.000 0.432 162 T N -1.288 113.258 114.554 -0.013 0.000 2.848 162 T HA 0.700 5.050 4.350 -0.001 0.000 0.285 162 T C -2.523 172.182 174.700 0.008 0.000 0.995 162 T CA -1.713 60.378 62.100 -0.015 0.000 0.970 162 T CB 2.404 71.251 68.868 -0.035 0.000 0.976 162 T HN -0.194 nan 8.240 nan 0.000 0.441 163 P HA -0.024 nan 4.420 nan 0.000 0.266 163 P C -0.979 176.372 177.300 0.086 0.000 1.180 163 P CA -0.159 62.970 63.100 0.048 0.000 0.765 163 P CB 0.090 31.804 31.700 0.024 0.000 0.806 164 Y N 2.771 123.087 120.300 0.026 0.000 2.584 164 Y HA 0.083 4.632 4.550 -0.001 0.000 0.351 164 Y C 0.264 176.214 175.900 0.084 0.000 1.030 164 Y CA -0.457 57.683 58.100 0.067 0.000 1.332 164 Y CB -0.368 38.138 38.460 0.076 0.000 1.148 164 Y HN 0.246 nan 8.280 nan 0.000 0.528 165 D N 5.938 126.131 120.400 -0.346 0.000 2.374 165 D HA -0.011 4.628 4.640 -0.001 0.000 0.240 165 D C 0.918 176.914 176.300 -0.507 0.000 1.229 165 D CA 0.225 54.049 54.000 -0.294 0.000 0.895 165 D CB 0.662 41.395 40.800 -0.111 0.000 1.046 165 D HN 0.937 nan 8.370 nan 0.000 0.498 166 E N 2.791 122.651 120.200 -0.566 0.000 2.038 166 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 166 E C 1.008 177.522 176.600 -0.143 0.000 1.000 166 E CA 1.064 57.218 56.400 -0.411 0.000 0.803 166 E CB 0.346 29.998 29.700 -0.079 0.000 0.750 166 E HN 0.398 nan 8.360 nan 0.000 0.448 167 E N -0.152 120.008 120.200 -0.066 0.000 2.204 167 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 167 E C 1.769 178.365 176.600 -0.007 0.000 0.990 167 E CA 0.835 57.224 56.400 -0.018 0.000 0.821 167 E CB -0.426 29.275 29.700 0.002 0.000 0.750 167 E HN 0.501 nan 8.360 nan 0.000 0.477 168 Y N 1.309 121.544 120.300 -0.107 0.000 2.163 168 Y HA -0.076 4.474 4.550 -0.001 0.000 0.288 168 Y C 2.282 178.149 175.900 -0.055 0.000 1.136 168 Y CA 1.488 59.541 58.100 -0.079 0.000 1.147 168 Y CB -0.518 37.883 38.460 -0.098 0.000 0.987 168 Y HN -0.022 nan 8.280 nan 0.000 0.509 169 A N 1.319 123.946 122.820 -0.323 0.000 1.883 169 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 169 A C 2.440 179.907 177.584 -0.195 0.000 1.186 169 A CA 1.813 53.678 52.037 -0.287 0.000 0.624 169 A CB -0.844 18.173 19.000 0.029 0.000 0.822 169 A HN 0.513 nan 8.150 nan 0.000 0.444 170 R N -0.829 119.609 120.500 -0.104 0.000 2.083 170 R HA -0.158 4.182 4.340 -0.001 0.000 0.237 170 R C 2.202 178.450 176.300 -0.087 0.000 1.137 170 R CA 1.600 57.667 56.100 -0.056 0.000 0.951 170 R CB -0.298 29.989 30.300 -0.021 0.000 0.851 170 R HN 0.542 nan 8.270 nan 0.000 0.434 171 E N 0.220 120.348 120.200 -0.120 0.000 2.038 171 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 171 E C 2.051 178.572 176.600 -0.133 0.000 1.000 171 E CA 1.349 57.687 56.400 -0.103 0.000 0.803 171 E CB -0.318 29.334 29.700 -0.081 0.000 0.750 171 E HN 0.096 nan 8.360 nan 0.000 0.448 172 V N 1.497 121.261 119.914 -0.251 0.000 2.287 172 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 172 V C 2.725 178.749 176.094 -0.116 0.000 1.053 172 V CA 1.743 63.915 62.300 -0.214 0.000 1.027 172 V CB -0.617 30.990 31.823 -0.359 0.000 0.646 172 V HN 0.223 nan 8.190 nan 0.000 0.447 173 L N -0.387 120.773 121.223 -0.104 0.000 2.012 173 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 173 L C 2.676 179.524 176.870 -0.036 0.000 1.073 173 L CA 2.148 56.959 54.840 -0.049 0.000 0.748 173 L CB -0.984 41.060 42.059 -0.025 0.000 0.891 173 L HN 0.347 nan 8.230 nan 0.000 0.431 174 T N -0.788 113.743 114.554 -0.039 0.000 2.759 174 T HA -0.193 4.156 4.350 -0.001 0.000 0.269 174 T C 1.981 176.667 174.700 -0.024 0.000 1.042 174 T CA 1.188 63.272 62.100 -0.026 0.000 1.140 174 T CB -0.183 68.670 68.868 -0.024 0.000 0.864 174 T HN 0.284 nan 8.240 nan 0.000 0.455 175 R N 0.187 120.668 120.500 -0.032 0.000 2.148 175 R HA 0.062 4.402 4.340 -0.001 0.000 0.227 175 R C 2.261 178.550 176.300 -0.018 0.000 1.103 175 R CA 0.624 56.711 56.100 -0.023 0.000 0.983 175 R CB -0.291 29.994 30.300 -0.026 0.000 0.874 175 R HN 0.253 nan 8.270 nan 0.000 0.451 176 L N 1.059 122.269 121.223 -0.021 0.000 2.068 176 L HA 0.037 4.376 4.340 -0.001 0.000 0.204 176 L C 1.116 177.978 176.870 -0.013 0.000 1.076 176 L CA 1.259 56.090 54.840 -0.015 0.000 0.753 176 L CB -0.374 41.676 42.059 -0.016 0.000 0.910 176 L HN -0.037 nan 8.230 nan 0.000 0.439 177 I N 0.000 120.562 120.570 -0.014 0.000 2.984 177 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 177 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 177 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 177 I HN 0.000 nan 8.210 nan 0.000 0.494