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 2z8u_1_P DATA FIRST_RESID 4 DATA SEQUENCE EIKIVNVVVS TKIGDNIDLE EVAMILENAE YEPEQFPGLV CRLSVPKVAL DATA SEQUENCE LIFRSGKVNC TGAKSKEEAE IAIKKIIKEL KDAGIDVIEN PEIKIQNMVA DATA SEQUENCE TADLGIEPNL DDIALMVEGT EYEPEQFPGL VYRLDDPKVV VLIFGSGKVV DATA SEQUENCE ITGLKSEEDA KRALKKILDT IKE 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.609 176.600 0.015 0.000 1.382 4 E CA 0.000 56.407 56.400 0.013 0.000 0.976 4 E CB 0.000 29.708 29.700 0.014 0.000 0.812 5 I N 2.279 122.857 120.570 0.014 0.000 2.325 5 I HA 0.254 4.436 4.170 0.020 0.000 0.291 5 I C -0.196 175.930 176.117 0.015 0.000 1.019 5 I CA -0.142 61.168 61.300 0.016 0.000 1.302 5 I CB 0.906 38.915 38.000 0.015 0.000 1.401 5 I HN -0.085 nan 8.210 nan 0.000 0.485 6 K N 7.623 128.034 120.400 0.018 0.000 2.292 6 K HA 0.569 4.901 4.320 0.020 0.000 0.257 6 K C -1.109 175.501 176.600 0.018 0.000 0.940 6 K CA -0.595 55.701 56.287 0.015 0.000 0.811 6 K CB 1.202 33.710 32.500 0.014 0.000 1.120 6 K HN 0.481 nan 8.250 nan 0.000 0.428 7 I N 4.975 125.554 120.570 0.015 0.000 2.342 7 I HA 0.065 4.247 4.170 0.020 0.000 0.291 7 I C 0.694 176.820 176.117 0.015 0.000 1.010 7 I CA -0.392 60.917 61.300 0.016 0.000 1.308 7 I CB 1.636 39.644 38.000 0.013 0.000 1.400 7 I HN 0.525 nan 8.210 nan 0.000 0.488 8 V N 5.515 125.440 119.914 0.018 0.000 3.085 8 V HA 0.096 4.228 4.120 0.020 0.000 0.245 8 V C 0.437 176.540 176.094 0.015 0.000 1.114 8 V CA 0.591 62.901 62.300 0.016 0.000 1.108 8 V CB -0.345 31.488 31.823 0.018 0.000 0.798 8 V HN 0.955 nan 8.190 nan 0.000 0.471 9 N N 0.036 118.747 118.700 0.018 0.000 2.591 9 N HA 0.511 5.263 4.740 0.020 0.000 0.263 9 N C -1.415 174.105 175.510 0.017 0.000 1.308 9 N CA -0.423 52.637 53.050 0.016 0.000 0.837 9 N CB 3.143 41.641 38.487 0.017 0.000 1.548 9 N HN -0.008 nan 8.380 nan 0.000 0.493 10 V N -1.916 118.008 119.914 0.016 0.000 3.001 10 V HA 0.782 4.914 4.120 0.020 0.000 0.314 10 V C -0.764 175.341 176.094 0.018 0.000 1.099 10 V CA -0.660 61.650 62.300 0.016 0.000 0.989 10 V CB 1.522 33.353 31.823 0.014 0.000 1.040 10 V HN 0.484 nan 8.190 nan 0.000 0.434 11 V N 3.249 123.175 119.914 0.019 0.000 2.487 11 V HA 0.745 4.878 4.120 0.020 0.000 0.298 11 V C -0.022 176.086 176.094 0.024 0.000 1.028 11 V CA -0.098 62.216 62.300 0.023 0.000 0.860 11 V CB 1.534 33.372 31.823 0.025 0.000 0.991 11 V HN 1.189 nan 8.190 nan 0.000 0.427 12 V N 2.164 122.094 119.914 0.027 0.000 2.960 12 V HA 1.025 5.158 4.120 0.020 0.000 0.315 12 V C -0.214 175.902 176.094 0.038 0.000 1.087 12 V CA -0.541 61.776 62.300 0.028 0.000 0.982 12 V CB 2.171 34.007 31.823 0.023 0.000 1.039 12 V HN 0.936 nan 8.190 nan 0.000 0.437 13 S N 1.170 116.892 115.700 0.036 0.000 2.599 13 S HA 0.910 5.392 4.470 0.020 0.000 0.294 13 S C -0.439 174.184 174.600 0.038 0.000 1.094 13 S CA -0.268 57.960 58.200 0.047 0.000 0.931 13 S CB 2.023 65.250 63.200 0.045 0.000 1.093 13 S HN 1.516 nan 8.310 nan 0.000 0.488 14 T N -0.141 114.440 114.554 0.046 0.000 2.731 14 T HA 0.658 5.020 4.350 0.020 0.000 0.300 14 T C -2.181 172.545 174.700 0.043 0.000 1.283 14 T CA -0.678 61.443 62.100 0.036 0.000 1.005 14 T CB 1.641 70.527 68.868 0.030 0.000 1.420 14 T HN 0.914 nan 8.240 nan 0.000 0.503 15 K N 1.997 122.416 120.400 0.032 0.000 2.545 15 K HA 0.558 4.890 4.320 0.020 0.000 0.252 15 K C 0.298 176.913 176.600 0.026 0.000 0.948 15 K CA -0.535 55.771 56.287 0.032 0.000 0.827 15 K CB 0.427 32.939 32.500 0.019 0.000 1.128 15 K HN 0.566 nan 8.250 nan 0.000 0.429 16 I N 0.201 120.789 120.570 0.030 0.000 4.018 16 I HA 0.573 4.756 4.170 0.020 0.000 0.337 16 I C 0.584 176.710 176.117 0.015 0.000 1.327 16 I CA -0.187 61.126 61.300 0.021 0.000 1.100 16 I CB 0.719 38.731 38.000 0.019 0.000 1.025 16 I HN 0.626 nan 8.210 nan 0.000 0.396 17 G N 0.391 109.201 108.800 0.017 0.000 2.336 17 G HA2 0.138 4.110 3.960 0.020 0.000 0.286 17 G HA3 0.138 4.110 3.960 0.020 0.000 0.286 17 G C -1.270 173.638 174.900 0.014 0.000 1.269 17 G CA 0.180 45.287 45.100 0.012 0.000 0.873 17 G HN -0.003 nan 8.290 nan 0.000 0.494 18 D N -0.614 119.792 120.400 0.011 0.000 3.208 18 D HA 0.178 4.830 4.640 0.020 0.000 0.281 18 D C 0.201 176.508 176.300 0.012 0.000 1.328 18 D CA 0.300 54.306 54.000 0.010 0.000 1.102 18 D CB 0.314 41.117 40.800 0.005 0.000 1.267 18 D HN 0.157 nan 8.370 nan 0.000 0.405 19 N N 1.639 120.343 118.700 0.007 0.000 2.936 19 N HA 0.205 4.957 4.740 0.020 0.000 0.243 19 N C -0.793 174.718 175.510 0.000 0.000 1.149 19 N CA -0.176 52.878 53.050 0.006 0.000 0.914 19 N CB 0.927 39.416 38.487 0.004 0.000 1.179 19 N HN 0.083 nan 8.380 nan 0.000 0.502 20 I N 0.852 121.422 120.570 0.001 0.000 2.352 20 I HA 0.094 4.277 4.170 0.020 0.000 0.290 20 I C 0.796 176.891 176.117 -0.036 0.000 1.036 20 I CA -0.610 60.679 61.300 -0.018 0.000 1.336 20 I CB 0.623 38.613 38.000 -0.017 0.000 1.407 20 I HN 0.176 nan 8.210 nan 0.000 0.497 21 D N 7.089 127.461 120.400 -0.046 0.000 2.359 21 D HA 0.108 4.760 4.640 0.020 0.000 0.250 21 D C 1.121 177.340 176.300 -0.135 0.000 1.264 21 D CA -0.052 53.912 54.000 -0.060 0.000 0.911 21 D CB 0.836 41.614 40.800 -0.037 0.000 1.056 21 D HN 0.437 nan 8.370 nan 0.000 0.499 22 L N 2.816 123.900 121.223 -0.232 0.000 2.201 22 L HA -0.082 4.270 4.340 0.020 0.000 0.212 22 L C 2.229 178.737 176.870 -0.603 0.000 1.105 22 L CA 0.650 55.178 54.840 -0.519 0.000 0.775 22 L CB -0.141 41.401 42.059 -0.860 0.000 0.913 22 L HN 0.490 nan 8.230 nan 0.000 0.440 23 E N 0.579 120.590 120.200 -0.314 0.000 2.051 23 E HA -0.293 4.069 4.350 0.020 0.000 0.192 23 E C 2.073 178.641 176.600 -0.054 0.000 0.991 23 E CA 1.502 57.870 56.400 -0.054 0.000 0.799 23 E CB 0.108 29.866 29.700 0.097 0.000 0.748 23 E HN 0.441 nan 8.360 nan 0.000 0.449 24 E N -0.202 119.959 120.200 -0.065 0.000 2.047 24 E HA -0.164 4.198 4.350 0.020 0.000 0.191 24 E C 2.125 178.687 176.600 -0.063 0.000 0.987 24 E CA 1.249 57.621 56.400 -0.046 0.000 0.799 24 E CB 0.143 29.822 29.700 -0.036 0.000 0.752 24 E HN 0.136 nan 8.360 nan 0.000 0.449 25 V N 1.471 121.323 119.914 -0.102 0.000 2.324 25 V HA -0.332 3.800 4.120 0.020 0.000 0.250 25 V C 2.483 178.525 176.094 -0.086 0.000 1.060 25 V CA 1.965 64.205 62.300 -0.101 0.000 1.042 25 V CB -0.912 30.826 31.823 -0.142 0.000 0.650 25 V HN 0.454 nan 8.190 nan 0.000 0.450 26 A N -0.707 122.049 122.820 -0.106 0.000 1.933 26 A HA -0.233 4.099 4.320 0.020 0.000 0.218 26 A C 2.221 179.801 177.584 -0.006 0.000 1.175 26 A CA 2.226 54.240 52.037 -0.038 0.000 0.628 26 A CB -0.477 18.536 19.000 0.021 0.000 0.814 26 A HN 0.529 nan 8.150 nan 0.000 0.444 27 M N -0.888 118.706 119.600 -0.009 0.000 2.175 27 M HA -0.060 4.432 4.480 0.020 0.000 0.264 27 M C 1.973 178.269 176.300 -0.007 0.000 1.063 27 M CA 1.403 56.703 55.300 -0.001 0.000 1.119 27 M CB -0.449 32.151 32.600 0.000 0.000 1.377 27 M HN 0.397 nan 8.290 nan 0.000 0.415 28 I N -0.185 120.376 120.570 -0.017 0.000 2.235 28 I HA -0.117 4.065 4.170 0.020 0.000 0.241 28 I C 0.784 176.893 176.117 -0.013 0.000 1.085 28 I CA 0.522 61.813 61.300 -0.016 0.000 1.378 28 I CB -0.089 37.898 38.000 -0.021 0.000 1.076 28 I HN 0.106 nan 8.210 nan 0.000 0.415 29 L N 1.631 122.843 121.223 -0.018 0.000 2.349 29 L HA 0.181 4.533 4.340 0.020 0.000 0.275 29 L C 0.180 177.046 176.870 -0.007 0.000 1.115 29 L CA -0.250 54.581 54.840 -0.014 0.000 0.820 29 L CB 0.394 42.440 42.059 -0.021 0.000 1.135 29 L HN 0.160 nan 8.230 nan 0.000 0.445 30 E N 2.333 122.530 120.200 -0.005 0.000 2.373 30 E HA 0.039 4.402 4.350 0.020 0.000 0.267 30 E C -0.227 176.372 176.600 -0.001 0.000 1.032 30 E CA -0.088 56.310 56.400 -0.002 0.000 0.889 30 E CB 0.233 29.931 29.700 -0.002 0.000 0.984 30 E HN 0.553 nan 8.360 nan 0.000 0.425 31 N N 0.341 119.043 118.700 0.002 0.000 2.727 31 N HA -0.224 4.528 4.740 0.020 0.000 0.251 31 N C -1.300 174.212 175.510 0.003 0.000 1.040 31 N CA 0.257 53.309 53.050 0.003 0.000 0.712 31 N CB -0.749 37.737 38.487 -0.001 0.000 0.912 31 N HN 0.456 nan 8.380 nan 0.000 0.545 32 A N 0.685 123.511 122.820 0.010 0.000 2.271 32 A HA 0.423 4.755 4.320 0.020 0.000 0.317 32 A C 0.074 177.685 177.584 0.044 0.000 1.245 32 A CA -0.484 51.562 52.037 0.015 0.000 0.857 32 A CB 0.925 19.927 19.000 0.003 0.000 1.175 32 A HN 0.334 nan 8.150 nan 0.000 0.512 33 E N 2.379 122.607 120.200 0.048 0.000 2.046 33 E HA 0.338 4.701 4.350 0.020 0.000 0.279 33 E C -1.951 174.741 176.600 0.153 0.000 0.989 33 E CA -0.228 56.212 56.400 0.067 0.000 0.798 33 E CB 0.575 30.289 29.700 0.023 0.000 1.086 33 E HN 0.576 nan 8.360 nan 0.000 0.399 34 Y N 3.478 123.778 120.300 0.000 0.000 2.327 34 Y HA 0.297 4.857 4.550 0.018 0.000 0.325 34 Y C -1.462 174.450 175.900 0.021 0.000 0.999 34 Y CA -1.019 57.088 58.100 0.012 0.000 1.195 34 Y CB 1.456 39.918 38.460 0.003 0.000 1.132 34 Y HN 0.454 nan 8.280 nan 0.000 0.455 35 E N 8.301 128.292 120.200 -0.348 0.000 2.731 35 E HA 0.262 4.624 4.350 0.020 0.000 0.248 35 E C -2.140 174.227 176.600 -0.388 0.000 1.084 35 E CA -1.850 54.342 56.400 -0.347 0.000 0.776 35 E CB 1.254 30.882 29.700 -0.120 0.000 1.404 35 E HN 0.390 nan 8.360 nan 0.000 0.395 36 P HA -0.223 nan 4.420 nan 0.000 0.217 36 P C 0.797 178.008 177.300 -0.148 0.000 1.148 36 P CA 1.184 64.055 63.100 -0.383 0.000 0.828 36 P CB 0.522 32.021 31.700 -0.334 0.000 0.783 37 E N 0.093 120.217 120.200 -0.127 0.000 2.106 37 E HA -0.141 4.221 4.350 0.020 0.000 0.192 37 E C 2.196 178.782 176.600 -0.024 0.000 0.984 37 E CA 1.081 57.445 56.400 -0.060 0.000 0.806 37 E CB -0.350 29.318 29.700 -0.052 0.000 0.750 37 E HN 0.507 nan 8.360 nan 0.000 0.458 38 Q N -1.288 118.507 119.800 -0.009 0.000 2.134 38 Q HA 0.106 4.458 4.340 0.020 0.000 0.195 38 Q C 0.248 176.341 176.000 0.156 0.000 0.958 38 Q CA 0.459 56.295 55.803 0.055 0.000 0.840 38 Q CB 0.488 29.255 28.738 0.047 0.000 0.918 38 Q HN 0.072 nan 8.270 nan 0.000 0.467 39 F N 0.022 119.957 119.950 -0.024 0.000 2.591 39 F HA 0.312 4.853 4.527 0.024 0.000 0.309 39 F C -2.419 173.403 175.800 0.037 0.000 1.098 39 F CA -2.644 55.367 58.000 0.018 0.000 0.937 39 F CB 1.979 40.989 39.000 0.017 0.000 1.250 39 F HN -0.194 nan 8.300 nan 0.000 0.447 40 P HA 0.226 nan 4.420 nan 0.000 0.255 40 P C 0.002 177.298 177.300 -0.007 0.000 1.248 40 P CA 0.353 63.354 63.100 -0.165 0.000 0.807 40 P CB 0.388 31.985 31.700 -0.170 0.000 1.150 41 G N 0.057 108.829 108.800 -0.046 0.000 2.417 41 G HA2 0.561 4.533 3.960 0.020 0.000 0.334 41 G HA3 0.561 4.533 3.960 0.020 0.000 0.334 41 G C -1.591 173.410 174.900 0.168 0.000 1.150 41 G CA -0.622 44.425 45.100 -0.088 0.000 0.923 41 G HN 0.204 nan 8.290 nan 0.000 0.485 42 L N 1.734 122.944 121.223 -0.022 0.000 2.295 42 L HA 0.680 5.033 4.340 0.020 0.000 0.285 42 L C -0.610 176.237 176.870 -0.037 0.000 1.035 42 L CA -0.761 54.101 54.840 0.037 0.000 0.806 42 L CB 1.627 43.609 42.059 -0.129 0.000 1.214 42 L HN 0.231 nan 8.230 nan 0.000 0.426 43 V N 4.682 124.596 119.914 0.000 0.000 2.394 43 V HA 0.291 4.424 4.120 0.020 0.000 0.282 43 V C -0.322 175.759 176.094 -0.022 0.000 1.031 43 V CA -0.535 61.744 62.300 -0.036 0.000 0.881 43 V CB 1.280 33.072 31.823 -0.050 0.000 0.982 43 V HN 0.892 nan 8.190 nan 0.000 0.451 44 C N 7.254 126.536 119.300 -0.029 0.000 2.322 44 C HA 0.649 5.121 4.460 0.020 0.000 0.324 44 C C 0.040 175.019 174.990 -0.018 0.000 1.249 44 C CA -0.750 58.256 59.018 -0.020 0.000 1.453 44 C CB 0.257 27.984 27.740 -0.022 0.000 2.145 44 C HN 0.979 nan 8.230 nan 0.000 0.466 45 R N 5.423 125.915 120.500 -0.014 0.000 2.295 45 R HA 0.626 4.978 4.340 0.020 0.000 0.324 45 R C -0.824 175.471 176.300 -0.009 0.000 0.968 45 R CA -0.336 55.757 56.100 -0.012 0.000 0.837 45 R CB 1.135 31.427 30.300 -0.013 0.000 1.133 45 R HN 0.694 nan 8.270 nan 0.000 0.450 46 L N 1.651 122.870 121.223 -0.007 0.000 2.357 46 L HA 0.256 4.608 4.340 0.020 0.000 0.273 46 L C 1.369 178.237 176.870 -0.004 0.000 1.080 46 L CA -0.246 54.590 54.840 -0.005 0.000 0.803 46 L CB 1.765 43.822 42.059 -0.004 0.000 1.174 46 L HN 0.756 nan 8.230 nan 0.000 0.443 47 S N 0.991 116.689 115.700 -0.004 0.000 2.456 47 S HA 0.059 4.541 4.470 0.020 0.000 0.224 47 S C 0.377 174.975 174.600 -0.003 0.000 1.035 47 S CA -0.133 58.065 58.200 -0.003 0.000 0.940 47 S CB 0.564 63.762 63.200 -0.003 0.000 0.799 47 S HN 0.370 nan 8.310 nan 0.000 0.508 48 V N 4.166 124.079 119.914 -0.002 0.000 2.488 48 V HA 0.502 4.635 4.120 0.020 0.000 0.293 48 V C -2.660 173.433 176.094 -0.001 0.000 1.027 48 V CA -2.080 60.219 62.300 -0.002 0.000 0.862 48 V CB 1.532 33.354 31.823 -0.002 0.000 1.008 48 V HN 0.312 nan 8.190 nan 0.000 0.428 49 P HA 0.222 nan 4.420 nan 0.000 0.272 49 P C -0.606 176.693 177.300 -0.001 0.000 1.230 49 P CA -0.395 62.705 63.100 -0.000 0.000 0.788 49 P CB 0.656 32.357 31.700 0.001 0.000 0.949 50 K N 1.283 121.683 120.400 -0.001 0.000 2.034 50 K HA 0.228 4.560 4.320 0.020 0.000 0.225 50 K C -0.540 176.059 176.600 -0.001 0.000 1.190 50 K CA 0.064 56.350 56.287 -0.002 0.000 1.152 50 K CB -0.723 31.776 32.500 -0.002 0.000 1.300 50 K HN 0.224 nan 8.250 nan 0.000 0.268 51 V N 1.221 121.134 119.914 -0.002 0.000 2.709 51 V HA 0.538 4.670 4.120 0.020 0.000 0.308 51 V C -0.440 175.652 176.094 -0.004 0.000 1.062 51 V CA -1.135 61.164 62.300 -0.001 0.000 0.901 51 V CB 1.968 33.792 31.823 0.001 0.000 1.003 51 V HN 0.563 nan 8.190 nan 0.000 0.425 52 A N 4.845 127.663 122.820 -0.004 0.000 2.342 52 A HA 0.951 5.283 4.320 0.020 0.000 0.323 52 A C -1.354 176.225 177.584 -0.007 0.000 1.125 52 A CA -0.461 51.570 52.037 -0.010 0.000 0.785 52 A CB 1.144 20.134 19.000 -0.016 0.000 1.221 52 A HN 0.656 nan 8.150 nan 0.000 0.463 53 L N 1.696 122.911 121.223 -0.013 0.000 2.346 53 L HA 0.638 4.991 4.340 0.020 0.000 0.274 53 L C -0.599 176.251 176.870 -0.034 0.000 1.007 53 L CA -0.440 54.393 54.840 -0.011 0.000 0.818 53 L CB 1.781 43.835 42.059 -0.009 0.000 1.284 53 L HN 0.671 nan 8.230 nan 0.000 0.424 54 L N 4.380 125.582 121.223 -0.034 0.000 2.325 54 L HA 0.680 5.033 4.340 0.020 0.000 0.281 54 L C -1.078 175.700 176.870 -0.153 0.000 1.004 54 L CA 0.013 54.784 54.840 -0.115 0.000 0.823 54 L CB 1.083 43.088 42.059 -0.090 0.000 1.236 54 L HN 0.429 nan 8.230 nan 0.000 0.415 55 I N 5.367 125.790 120.570 -0.245 0.000 2.418 55 I HA 0.399 4.582 4.170 0.020 0.000 0.287 55 I C -0.830 175.116 176.117 -0.285 0.000 1.008 55 I CA -0.338 60.867 61.300 -0.159 0.000 1.104 55 I CB 1.320 39.267 38.000 -0.089 0.000 1.264 55 I HN 0.424 nan 8.210 nan 0.000 0.438 56 F N 3.917 123.885 119.950 0.031 0.000 2.450 56 F HA 0.490 5.021 4.527 0.006 0.000 0.328 56 F C 1.620 177.413 175.800 -0.012 0.000 1.068 56 F CA -0.628 57.381 58.000 0.016 0.000 1.007 56 F CB 0.973 39.982 39.000 0.014 0.000 1.251 56 F HN 0.332 nan 8.300 nan 0.000 0.492 57 R N -0.046 120.567 120.500 0.189 0.000 2.152 57 R HA -0.119 4.233 4.340 0.020 0.000 0.232 57 R C 2.072 178.419 176.300 0.079 0.000 1.117 57 R CA 1.462 57.613 56.100 0.086 0.000 0.981 57 R CB -0.385 29.957 30.300 0.070 0.000 0.870 57 R HN 0.733 nan 8.270 nan 0.000 0.451 58 S N -0.802 114.961 115.700 0.104 0.000 2.474 58 S HA -0.006 4.476 4.470 0.020 0.000 0.235 58 S C 1.582 176.215 174.600 0.056 0.000 0.997 58 S CA 0.841 59.073 58.200 0.053 0.000 0.949 58 S CB 0.179 63.384 63.200 0.009 0.000 0.766 58 S HN 0.541 nan 8.310 nan 0.000 0.517 59 G N 0.961 109.816 108.800 0.091 0.000 2.194 59 G HA2 -0.282 3.691 3.960 0.020 0.000 0.236 59 G HA3 -0.282 3.691 3.960 0.020 0.000 0.236 59 G C 0.007 174.968 174.900 0.102 0.000 0.987 59 G CA 0.120 45.264 45.100 0.074 0.000 0.635 59 G HN 0.772 nan 8.290 nan 0.000 0.520 60 K N 0.669 121.155 120.400 0.144 0.000 2.448 60 K HA 0.466 4.798 4.320 0.020 0.000 0.278 60 K C -0.308 176.467 176.600 0.292 0.000 1.009 60 K CA 0.050 56.439 56.287 0.170 0.000 0.995 60 K CB 0.607 33.148 32.500 0.069 0.000 0.917 60 K HN 0.120 nan 8.250 nan 0.000 0.481 61 V N 4.479 124.512 119.914 0.198 0.000 2.638 61 V HA 0.261 4.393 4.120 0.020 0.000 0.306 61 V C -0.880 175.309 176.094 0.158 0.000 1.052 61 V CA -1.126 61.276 62.300 0.170 0.000 0.885 61 V CB 1.912 33.786 31.823 0.085 0.000 0.999 61 V HN 0.842 nan 8.190 nan 0.000 0.424 62 N N 1.952 120.757 118.700 0.174 0.000 2.417 62 N HA 0.671 5.423 4.740 0.020 0.000 0.300 62 N C -1.037 174.517 175.510 0.073 0.000 1.102 62 N CA -0.293 52.835 53.050 0.130 0.000 0.886 62 N CB 1.958 40.551 38.487 0.176 0.000 1.203 62 N HN 0.787 nan 8.380 nan 0.000 0.496 63 C N 1.411 120.742 119.300 0.053 0.000 2.481 63 C HA 0.785 5.258 4.460 0.020 0.000 0.324 63 C C -0.216 174.789 174.990 0.025 0.000 1.170 63 C CA -0.292 58.745 59.018 0.031 0.000 1.361 63 C CB 0.014 27.770 27.740 0.026 0.000 1.977 63 C HN 0.883 nan 8.230 nan 0.000 0.459 64 T N 1.507 116.071 114.554 0.016 0.000 2.916 64 T HA 0.788 5.150 4.350 0.020 0.000 0.292 64 T C 0.885 175.590 174.700 0.009 0.000 1.064 64 T CA 0.337 62.445 62.100 0.014 0.000 1.011 64 T CB 1.400 70.274 68.868 0.011 0.000 1.152 64 T HN 2.399 nan 8.240 nan 0.000 0.510 65 G N 0.224 109.030 108.800 0.009 0.000 2.241 65 G HA2 0.030 4.002 3.960 0.020 0.000 0.244 65 G HA3 0.030 4.002 3.960 0.020 0.000 0.244 65 G C 0.464 175.368 174.900 0.007 0.000 0.998 65 G CA 0.010 45.114 45.100 0.007 0.000 0.621 65 G HN 1.597 nan 8.290 nan 0.000 0.519 66 A N 0.261 123.086 122.820 0.009 0.000 2.445 66 A HA 0.641 4.973 4.320 0.020 0.000 0.242 66 A C 1.245 178.834 177.584 0.009 0.000 1.075 66 A CA 1.157 53.199 52.037 0.008 0.000 0.777 66 A CB 0.294 19.300 19.000 0.009 0.000 1.013 66 A HN 0.413 nan 8.150 nan 0.000 0.493 67 K N 0.390 120.795 120.400 0.008 0.000 2.296 67 K HA 0.025 4.357 4.320 0.020 0.000 0.200 67 K C 0.432 177.037 176.600 0.009 0.000 1.048 67 K CA 1.232 57.524 56.287 0.008 0.000 0.966 67 K CB -0.057 32.447 32.500 0.006 0.000 0.754 67 K HN 0.839 nan 8.250 nan 0.000 0.466 68 S N -1.275 114.430 115.700 0.009 0.000 2.588 68 S HA 0.232 4.715 4.470 0.020 0.000 0.269 68 S C 0.214 174.819 174.600 0.009 0.000 1.157 68 S CA -1.074 57.131 58.200 0.009 0.000 0.824 68 S CB 1.952 65.156 63.200 0.007 0.000 1.126 68 S HN 0.023 nan 8.310 nan 0.000 0.464 69 K N 0.377 120.782 120.400 0.009 0.000 2.103 69 K HA -0.141 4.191 4.320 0.020 0.000 0.207 69 K C 1.328 177.933 176.600 0.008 0.000 1.048 69 K CA 2.007 58.300 56.287 0.009 0.000 0.930 69 K CB -0.276 32.229 32.500 0.009 0.000 0.716 69 K HN 0.653 nan 8.250 nan 0.000 0.444 70 E N 0.599 120.803 120.200 0.007 0.000 2.072 70 E HA -0.168 4.195 4.350 0.020 0.000 0.191 70 E C 1.747 178.350 176.600 0.006 0.000 0.985 70 E CA 1.216 57.620 56.400 0.006 0.000 0.801 70 E CB 0.010 29.713 29.700 0.005 0.000 0.750 70 E HN 0.384 nan 8.360 nan 0.000 0.452 71 E N 0.100 120.303 120.200 0.006 0.000 2.110 71 E HA -0.198 4.164 4.350 0.020 0.000 0.193 71 E C 1.904 178.508 176.600 0.006 0.000 0.988 71 E CA 1.010 57.414 56.400 0.005 0.000 0.804 71 E CB -0.078 29.625 29.700 0.005 0.000 0.745 71 E HN 0.246 nan 8.360 nan 0.000 0.458 72 A N 1.175 124.000 122.820 0.008 0.000 1.902 72 A HA -0.233 4.099 4.320 0.020 0.000 0.217 72 A C 2.066 179.655 177.584 0.009 0.000 1.181 72 A CA 1.641 53.684 52.037 0.009 0.000 0.623 72 A CB -0.570 18.437 19.000 0.012 0.000 0.818 72 A HN 0.431 nan 8.150 nan 0.000 0.443 73 E N -0.254 119.951 120.200 0.009 0.000 2.110 73 E HA -0.168 4.194 4.350 0.020 0.000 0.193 73 E C 1.839 178.443 176.600 0.006 0.000 0.988 73 E CA 1.220 57.625 56.400 0.008 0.000 0.804 73 E CB -0.204 29.500 29.700 0.007 0.000 0.745 73 E HN 0.689 nan 8.360 nan 0.000 0.458 74 I N 0.821 121.394 120.570 0.005 0.000 2.252 74 I HA -0.244 3.939 4.170 0.020 0.000 0.245 74 I C 2.586 178.705 176.117 0.003 0.000 1.102 74 I CA 0.947 62.249 61.300 0.004 0.000 1.385 74 I CB -0.337 37.665 38.000 0.003 0.000 1.064 74 I HN 0.154 nan 8.210 nan 0.000 0.414 75 A N 1.223 124.045 122.820 0.004 0.000 1.865 75 A HA -0.205 4.127 4.320 0.020 0.000 0.217 75 A C 2.313 179.899 177.584 0.003 0.000 1.191 75 A CA 1.729 53.768 52.037 0.003 0.000 0.623 75 A CB -0.912 18.090 19.000 0.003 0.000 0.826 75 A HN 0.372 nan 8.150 nan 0.000 0.444 76 I N -0.472 120.101 120.570 0.005 0.000 2.179 76 I HA -0.277 3.905 4.170 0.020 0.000 0.242 76 I C 2.477 178.597 176.117 0.004 0.000 1.088 76 I CA 1.595 62.899 61.300 0.006 0.000 1.357 76 I CB -0.314 37.693 38.000 0.011 0.000 1.051 76 I HN 0.287 nan 8.210 nan 0.000 0.409 77 K N 0.906 121.309 120.400 0.004 0.000 2.063 77 K HA -0.220 4.112 4.320 0.020 0.000 0.208 77 K C 2.137 178.737 176.600 0.001 0.000 1.048 77 K CA 1.430 57.718 56.287 0.003 0.000 0.928 77 K CB -0.231 32.270 32.500 0.003 0.000 0.713 77 K HN 0.315 nan 8.250 nan 0.000 0.442 78 K N 0.788 121.189 120.400 0.000 0.000 2.032 78 K HA -0.111 4.221 4.320 0.020 0.000 0.209 78 K C 2.182 178.780 176.600 -0.003 0.000 1.048 78 K CA 1.340 57.627 56.287 -0.001 0.000 0.927 78 K CB -0.160 32.339 32.500 -0.001 0.000 0.712 78 K HN 0.088 nan 8.250 nan 0.000 0.441 79 I N 0.797 121.364 120.570 -0.003 0.000 2.252 79 I HA -0.267 3.915 4.170 0.020 0.000 0.245 79 I C 2.166 178.279 176.117 -0.007 0.000 1.102 79 I CA 1.110 62.407 61.300 -0.007 0.000 1.385 79 I CB -0.179 37.817 38.000 -0.008 0.000 1.064 79 I HN 0.136 nan 8.210 nan 0.000 0.414 80 I N 0.599 121.167 120.570 -0.004 0.000 2.208 80 I HA -0.343 3.839 4.170 0.020 0.000 0.245 80 I C 2.641 178.756 176.117 -0.004 0.000 1.097 80 I CA 1.446 62.744 61.300 -0.003 0.000 1.363 80 I CB -0.400 37.600 38.000 0.000 0.000 1.051 80 I HN 0.209 nan 8.210 nan 0.000 0.413 81 K N 1.010 121.408 120.400 -0.003 0.000 2.057 81 K HA -0.223 4.109 4.320 0.020 0.000 0.207 81 K C 1.951 178.548 176.600 -0.005 0.000 1.049 81 K CA 1.644 57.929 56.287 -0.003 0.000 0.931 81 K CB -0.018 32.480 32.500 -0.002 0.000 0.714 81 K HN 0.362 nan 8.250 nan 0.000 0.440 82 E N 0.545 120.741 120.200 -0.006 0.000 2.085 82 E HA -0.198 4.165 4.350 0.020 0.000 0.194 82 E C 2.107 178.701 176.600 -0.010 0.000 0.994 82 E CA 1.321 57.717 56.400 -0.008 0.000 0.801 82 E CB -0.077 29.617 29.700 -0.009 0.000 0.743 82 E HN 0.293 nan 8.360 nan 0.000 0.453 83 L N 0.835 122.051 121.223 -0.012 0.000 2.056 83 L HA -0.162 4.190 4.340 0.020 0.000 0.207 83 L C 2.668 179.531 176.870 -0.011 0.000 1.078 83 L CA 1.120 55.951 54.840 -0.015 0.000 0.749 83 L CB -0.455 41.593 42.059 -0.018 0.000 0.901 83 L HN 0.050 nan 8.230 nan 0.000 0.433 84 K N 0.308 120.703 120.400 -0.008 0.000 2.057 84 K HA -0.209 4.123 4.320 0.020 0.000 0.207 84 K C 1.646 178.242 176.600 -0.005 0.000 1.049 84 K CA 1.837 58.120 56.287 -0.006 0.000 0.931 84 K CB 0.009 32.507 32.500 -0.004 0.000 0.714 84 K HN 0.216 nan 8.250 nan 0.000 0.440 85 D N 0.201 120.598 120.400 -0.005 0.000 2.178 85 D HA -0.106 4.546 4.640 0.020 0.000 0.202 85 D C 1.567 177.864 176.300 -0.005 0.000 0.974 85 D CA 1.175 55.173 54.000 -0.005 0.000 0.841 85 D CB -0.077 40.720 40.800 -0.004 0.000 0.953 85 D HN 0.342 nan 8.370 nan 0.000 0.478 86 A N -0.512 122.304 122.820 -0.007 0.000 2.168 86 A HA 0.333 4.665 4.320 0.020 0.000 0.215 86 A C 1.831 179.411 177.584 -0.007 0.000 1.152 86 A CA 1.490 53.523 52.037 -0.008 0.000 0.716 86 A CB -0.098 18.896 19.000 -0.010 0.000 0.794 86 A HN 0.297 nan 8.150 nan 0.000 0.465 87 G N -1.455 107.341 108.800 -0.007 0.000 2.184 87 G HA2 -0.155 3.817 3.960 0.020 0.000 0.206 87 G HA3 -0.155 3.817 3.960 0.020 0.000 0.206 87 G C 0.117 175.013 174.900 -0.007 0.000 0.995 87 G CA -0.083 45.013 45.100 -0.006 0.000 0.651 87 G HN 0.379 nan 8.290 nan 0.000 0.511 88 I N 1.795 122.359 120.570 -0.010 0.000 2.556 88 I HA 0.136 4.318 4.170 0.020 0.000 0.284 88 I C 0.263 176.375 176.117 -0.008 0.000 1.114 88 I CA -0.234 61.059 61.300 -0.011 0.000 1.418 88 I CB 0.711 38.701 38.000 -0.017 0.000 1.394 88 I HN 0.003 nan 8.210 nan 0.000 0.552 89 D N 7.392 127.788 120.400 -0.006 0.000 2.367 89 D HA 0.209 4.862 4.640 0.020 0.000 0.255 89 D C -0.514 175.785 176.300 -0.002 0.000 1.300 89 D CA -0.006 53.992 54.000 -0.003 0.000 0.959 89 D CB 0.238 41.037 40.800 -0.002 0.000 1.064 89 D HN 0.253 nan 8.370 nan 0.000 0.509 90 V N 1.153 121.065 119.914 -0.002 0.000 2.919 90 V HA 0.557 4.689 4.120 0.020 0.000 0.316 90 V C 0.568 176.663 176.094 0.002 0.000 1.077 90 V CA -1.203 61.097 62.300 0.000 0.000 0.977 90 V CB 1.653 33.476 31.823 -0.001 0.000 1.039 90 V HN 0.201 nan 8.190 nan 0.000 0.441 91 I N 1.674 122.246 120.570 0.004 0.000 2.471 91 I HA 0.199 4.381 4.170 0.020 0.000 0.286 91 I C 1.466 177.586 176.117 0.004 0.000 1.079 91 I CA 0.226 61.529 61.300 0.004 0.000 1.398 91 I CB 1.239 39.242 38.000 0.006 0.000 1.403 91 I HN 1.012 nan 8.210 nan 0.000 0.530 92 E N 5.431 125.633 120.200 0.003 0.000 2.046 92 E HA -0.070 4.292 4.350 0.020 0.000 0.190 92 E C 0.454 177.056 176.600 0.003 0.000 0.982 92 E CA 1.038 57.439 56.400 0.002 0.000 0.800 92 E CB 0.306 30.007 29.700 0.002 0.000 0.756 92 E HN 0.579 nan 8.360 nan 0.000 0.449 93 N N 2.239 120.941 118.700 0.004 0.000 2.898 93 N HA 0.206 4.959 4.740 0.020 0.000 0.245 93 N C -2.555 172.958 175.510 0.006 0.000 1.185 93 N CA -1.045 52.007 53.050 0.005 0.000 0.879 93 N CB 1.513 40.002 38.487 0.004 0.000 1.157 93 N HN 0.245 nan 8.380 nan 0.000 0.503 94 P HA 0.117 nan 4.420 nan 0.000 0.274 94 P C -0.379 176.927 177.300 0.009 0.000 1.237 94 P CA -0.180 62.926 63.100 0.009 0.000 0.793 94 P CB 1.531 33.238 31.700 0.013 0.000 0.977 95 E N 1.207 121.413 120.200 0.009 0.000 2.259 95 E HA 0.215 4.577 4.350 0.020 0.000 0.281 95 E C -0.415 176.192 176.600 0.012 0.000 1.037 95 E CA -0.572 55.834 56.400 0.009 0.000 0.854 95 E CB 0.344 30.048 29.700 0.007 0.000 1.051 95 E HN 0.239 nan 8.360 nan 0.000 0.409 96 I N 4.827 125.404 120.570 0.012 0.000 2.315 96 I HA 0.235 4.417 4.170 0.020 0.000 0.291 96 I C 0.169 176.293 176.117 0.013 0.000 1.006 96 I CA -0.267 61.041 61.300 0.014 0.000 1.265 96 I CB 0.881 38.889 38.000 0.013 0.000 1.387 96 I HN 0.466 nan 8.210 nan 0.000 0.475 97 K N 6.953 127.362 120.400 0.015 0.000 2.274 97 K HA 0.486 4.818 4.320 0.020 0.000 0.262 97 K C -0.596 176.012 176.600 0.015 0.000 0.961 97 K CA -0.706 55.589 56.287 0.013 0.000 0.833 97 K CB 1.559 34.066 32.500 0.012 0.000 1.102 97 K HN 0.419 nan 8.250 nan 0.000 0.436 98 I N 4.799 125.376 120.570 0.012 0.000 2.533 98 I HA -0.037 4.145 4.170 0.020 0.000 0.284 98 I C 0.965 177.090 176.117 0.013 0.000 1.109 98 I CA 0.331 61.638 61.300 0.013 0.000 1.412 98 I CB 1.297 39.303 38.000 0.010 0.000 1.396 98 I HN 0.727 nan 8.210 nan 0.000 0.543 99 Q N 3.801 123.611 119.800 0.016 0.000 2.378 99 Q HA 0.236 4.588 4.340 0.020 0.000 0.229 99 Q C 0.122 176.130 176.000 0.014 0.000 0.882 99 Q CA 0.372 56.185 55.803 0.016 0.000 0.936 99 Q CB 0.752 29.503 28.738 0.022 0.000 1.092 99 Q HN 0.645 nan 8.270 nan 0.000 0.535 100 N N -0.527 118.182 118.700 0.015 0.000 3.043 100 N HA 0.415 5.167 4.740 0.020 0.000 0.243 100 N C -1.634 173.886 175.510 0.016 0.000 1.347 100 N CA -0.153 52.906 53.050 0.015 0.000 0.896 100 N CB 1.415 39.912 38.487 0.017 0.000 1.501 100 N HN -0.113 nan 8.380 nan 0.000 0.504 101 M N 0.586 120.195 119.600 0.016 0.000 2.569 101 M HA 0.468 4.960 4.480 0.020 0.000 0.279 101 M C -1.106 175.209 176.300 0.025 0.000 1.253 101 M CA -1.010 54.302 55.300 0.019 0.000 0.867 101 M CB 2.499 35.108 32.600 0.016 0.000 1.727 101 M HN 0.051 nan 8.290 nan 0.000 0.467 102 V N 1.549 121.480 119.914 0.029 0.000 2.378 102 V HA 0.802 4.934 4.120 0.020 0.000 0.288 102 V C -0.411 175.705 176.094 0.036 0.000 1.016 102 V CA -0.513 61.810 62.300 0.039 0.000 0.840 102 V CB 1.239 33.089 31.823 0.045 0.000 0.994 102 V HN 0.918 nan 8.190 nan 0.000 0.431 103 A N 3.921 126.765 122.820 0.039 0.000 2.340 103 A HA 0.969 5.301 4.320 0.020 0.000 0.331 103 A C 0.089 177.702 177.584 0.049 0.000 1.140 103 A CA -0.434 51.625 52.037 0.036 0.000 0.801 103 A CB 1.680 20.697 19.000 0.028 0.000 1.234 103 A HN 0.859 nan 8.150 nan 0.000 0.469 104 T N -1.437 113.143 114.554 0.044 0.000 2.907 104 T HA 0.891 5.253 4.350 0.020 0.000 0.292 104 T C -0.387 174.340 174.700 0.044 0.000 1.043 104 T CA -0.098 62.034 62.100 0.053 0.000 1.003 104 T CB 1.777 70.672 68.868 0.045 0.000 1.084 104 T HN 2.118 nan 8.240 nan 0.000 0.483 105 A N 1.005 123.857 122.820 0.054 0.000 2.609 105 A HA 0.746 5.078 4.320 0.020 0.000 0.291 105 A C -1.772 175.842 177.584 0.049 0.000 1.096 105 A CA -0.788 51.275 52.037 0.044 0.000 0.684 105 A CB 1.833 20.858 19.000 0.041 0.000 1.282 105 A HN 0.877 nan 8.150 nan 0.000 0.412 106 D N 0.601 121.024 120.400 0.037 0.000 2.498 106 D HA 0.497 5.149 4.640 0.020 0.000 0.247 106 D C 0.654 176.973 176.300 0.032 0.000 1.070 106 D CA -0.431 53.591 54.000 0.037 0.000 0.842 106 D CB 1.841 42.657 40.800 0.026 0.000 1.361 106 D HN 0.391 nan 8.370 nan 0.000 0.484 107 L N 2.436 123.679 121.223 0.034 0.000 2.109 107 L HA 0.060 4.413 4.340 0.020 0.000 0.207 107 L C 1.881 178.761 176.870 0.017 0.000 1.086 107 L CA 1.221 56.076 54.840 0.025 0.000 0.760 107 L CB -0.234 41.839 42.059 0.023 0.000 0.910 107 L HN 0.810 nan 8.230 nan 0.000 0.437 108 G N 0.316 109.125 108.800 0.016 0.000 2.213 108 G HA2 -0.256 3.716 3.960 0.020 0.000 0.236 108 G HA3 -0.256 3.716 3.960 0.020 0.000 0.236 108 G C 0.173 175.078 174.900 0.008 0.000 0.991 108 G CA 0.226 45.332 45.100 0.011 0.000 0.629 108 G HN 0.358 nan 8.290 nan 0.000 0.517 109 I N -2.364 118.211 120.570 0.008 0.000 3.002 109 I HA 0.832 5.014 4.170 0.020 0.000 0.310 109 I C -0.353 175.766 176.117 0.004 0.000 1.087 109 I CA -1.822 59.480 61.300 0.003 0.000 1.017 109 I CB 1.719 39.718 38.000 -0.002 0.000 1.226 109 I HN -0.028 nan 8.210 nan 0.000 0.443 110 E N 4.071 124.270 120.200 -0.000 0.000 2.014 110 E HA 0.362 4.724 4.350 0.020 0.000 0.275 110 E C -2.292 174.298 176.600 -0.016 0.000 0.997 110 E CA -1.757 54.642 56.400 -0.001 0.000 0.804 110 E CB 0.512 30.213 29.700 0.001 0.000 1.090 110 E HN 0.485 nan 8.360 nan 0.000 0.401 111 P HA 0.036 nan 4.420 nan 0.000 0.274 111 P C -0.757 176.495 177.300 -0.079 0.000 1.231 111 P CA -0.421 62.648 63.100 -0.052 0.000 0.790 111 P CB 0.694 32.356 31.700 -0.064 0.000 0.951 112 N N 1.260 119.910 118.700 -0.084 0.000 2.555 112 N HA 0.121 4.873 4.740 0.020 0.000 0.244 112 N C 1.235 176.644 175.510 -0.168 0.000 1.114 112 N CA -0.297 52.693 53.050 -0.099 0.000 0.963 112 N CB -0.318 38.131 38.487 -0.064 0.000 1.276 112 N HN 0.304 nan 8.380 nan 0.000 0.510 113 L N 1.549 122.601 121.223 -0.284 0.000 2.131 113 L HA -0.135 4.218 4.340 0.020 0.000 0.210 113 L C 1.422 178.038 176.870 -0.424 0.000 1.092 113 L CA 0.727 55.249 54.840 -0.529 0.000 0.759 113 L CB -0.234 41.181 42.059 -1.072 0.000 0.903 113 L HN 0.537 nan 8.230 nan 0.000 0.435 114 D N 0.305 120.580 120.400 -0.208 0.000 2.097 114 D HA -0.180 4.473 4.640 0.020 0.000 0.195 114 D C 1.794 178.074 176.300 -0.033 0.000 0.989 114 D CA 1.300 55.295 54.000 -0.009 0.000 0.827 114 D CB -0.185 40.644 40.800 0.049 0.000 0.966 114 D HN 0.280 nan 8.370 nan 0.000 0.456 115 D N 0.384 120.748 120.400 -0.060 0.000 2.092 115 D HA -0.112 4.540 4.640 0.020 0.000 0.193 115 D C 2.338 178.593 176.300 -0.075 0.000 0.994 115 D CA 0.527 54.494 54.000 -0.055 0.000 0.828 115 D CB -0.384 40.383 40.800 -0.054 0.000 0.963 115 D HN 0.267 nan 8.370 nan 0.000 0.450 116 I N 1.180 121.682 120.570 -0.114 0.000 2.179 116 I HA -0.265 3.917 4.170 0.020 0.000 0.242 116 I C 2.482 178.519 176.117 -0.133 0.000 1.088 116 I CA 1.187 62.404 61.300 -0.138 0.000 1.357 116 I CB -0.266 37.628 38.000 -0.177 0.000 1.051 116 I HN -0.076 nan 8.210 nan 0.000 0.409 117 A N 0.299 123.056 122.820 -0.106 0.000 1.978 117 A HA -0.201 4.131 4.320 0.020 0.000 0.220 117 A C 2.216 179.781 177.584 -0.031 0.000 1.170 117 A CA 1.558 53.569 52.037 -0.043 0.000 0.636 117 A CB -0.629 18.410 19.000 0.066 0.000 0.810 117 A HN 0.374 nan 8.150 nan 0.000 0.448 118 L N -1.395 119.811 121.223 -0.028 0.000 2.162 118 L HA 0.135 4.488 4.340 0.020 0.000 0.205 118 L C 2.323 179.172 176.870 -0.034 0.000 1.086 118 L CA 1.690 56.518 54.840 -0.020 0.000 0.778 118 L CB -0.332 41.720 42.059 -0.011 0.000 0.928 118 L HN 0.405 nan 8.230 nan 0.000 0.446 119 M N -2.193 117.376 119.600 -0.053 0.000 2.516 119 M HA 0.140 4.632 4.480 0.020 0.000 0.259 119 M C -0.147 176.111 176.300 -0.070 0.000 1.146 119 M CA 0.148 55.416 55.300 -0.053 0.000 1.122 119 M CB 0.783 33.352 32.600 -0.052 0.000 1.341 119 M HN -0.195 nan 8.290 nan 0.000 0.478 120 V N 1.517 121.365 119.914 -0.109 0.000 2.350 120 V HA 0.222 4.354 4.120 0.020 0.000 0.285 120 V C -0.161 175.842 176.094 -0.151 0.000 1.014 120 V CA -0.933 61.274 62.300 -0.155 0.000 0.831 120 V CB 1.179 32.836 31.823 -0.277 0.000 1.000 120 V HN 0.186 nan 8.190 nan 0.000 0.433 121 E N 2.778 122.927 120.200 -0.085 0.000 2.415 121 E HA 0.386 4.748 4.350 0.020 0.000 0.262 121 E C 1.220 177.800 176.600 -0.033 0.000 1.038 121 E CA 0.911 57.286 56.400 -0.043 0.000 0.921 121 E CB 0.730 30.427 29.700 -0.006 0.000 0.950 121 E HN 1.067 nan 8.360 nan 0.000 0.438 122 G N 2.194 110.997 108.800 0.005 0.000 2.141 122 G HA2 -0.266 3.707 3.960 0.020 0.000 0.242 122 G HA3 -0.266 3.707 3.960 0.020 0.000 0.242 122 G C 0.253 175.198 174.900 0.075 0.000 0.982 122 G CA 0.439 45.585 45.100 0.076 0.000 0.662 122 G HN 0.633 nan 8.290 nan 0.000 0.527 123 T N -2.389 112.133 114.554 -0.053 0.000 2.918 123 T HA 0.744 5.106 4.350 0.020 0.000 0.286 123 T C -0.741 173.964 174.700 0.008 0.000 1.026 123 T CA -0.543 61.516 62.100 -0.069 0.000 1.031 123 T CB 3.126 71.851 68.868 -0.237 0.000 1.046 123 T HN 0.262 nan 8.240 nan 0.000 0.479 124 E N 1.134 121.366 120.200 0.054 0.000 2.263 124 E HA 0.357 4.719 4.350 0.020 0.000 0.268 124 E C -2.252 174.449 176.600 0.169 0.000 0.884 124 E CA -0.776 55.675 56.400 0.085 0.000 0.766 124 E CB 2.123 31.862 29.700 0.065 0.000 1.196 124 E HN 0.776 nan 8.360 nan 0.000 0.416 125 Y N 3.186 123.488 120.300 0.002 0.000 2.354 125 Y HA 0.425 4.986 4.550 0.019 0.000 0.330 125 Y C -1.390 174.523 175.900 0.021 0.000 1.011 125 Y CA -0.952 57.154 58.100 0.011 0.000 1.099 125 Y CB 1.464 39.914 38.460 -0.017 0.000 1.179 125 Y HN 0.500 nan 8.280 nan 0.000 0.442 126 E N 8.959 128.940 120.200 -0.366 0.000 2.768 126 E HA 0.427 4.789 4.350 0.020 0.000 0.290 126 E C -2.609 173.738 176.600 -0.421 0.000 1.100 126 E CA -2.250 53.926 56.400 -0.373 0.000 0.768 126 E CB 1.294 30.916 29.700 -0.129 0.000 1.501 126 E HN 0.341 nan 8.360 nan 0.000 0.384 127 P HA -0.145 nan 4.420 nan 0.000 0.221 127 P C 0.520 177.726 177.300 -0.158 0.000 1.145 127 P CA 0.822 63.684 63.100 -0.397 0.000 0.795 127 P CB 0.497 31.987 31.700 -0.350 0.000 0.775 128 E N -0.484 119.636 120.200 -0.135 0.000 2.418 128 E HA -0.092 4.270 4.350 0.020 0.000 0.197 128 E C 1.837 178.426 176.600 -0.018 0.000 1.026 128 E CA 0.800 57.164 56.400 -0.059 0.000 0.862 128 E CB 0.014 29.683 29.700 -0.053 0.000 0.799 128 E HN 0.395 nan 8.360 nan 0.000 0.518 129 Q N -1.252 118.546 119.800 -0.003 0.000 2.387 129 Q HA 0.180 4.532 4.340 0.020 0.000 0.212 129 Q C 0.275 176.385 176.000 0.184 0.000 0.925 129 Q CA 0.246 56.089 55.803 0.065 0.000 0.901 129 Q CB 0.734 29.504 28.738 0.053 0.000 1.020 129 Q HN 0.139 nan 8.270 nan 0.000 0.545 130 F N 1.733 121.670 119.950 -0.021 0.000 2.654 130 F HA 0.417 4.956 4.527 0.019 0.000 0.314 130 F C -2.797 173.040 175.800 0.062 0.000 1.116 130 F CA -2.391 55.629 58.000 0.034 0.000 1.017 130 F CB 1.760 40.782 39.000 0.036 0.000 1.285 130 F HN -0.200 nan 8.300 nan 0.000 0.448 131 P HA 0.492 nan 4.420 nan 0.000 0.275 131 P C -0.158 176.860 177.300 -0.471 0.000 1.228 131 P CA 0.583 63.507 63.100 -0.293 0.000 0.786 131 P CB 1.121 32.739 31.700 -0.137 0.000 0.927 132 G N 1.233 109.988 108.800 -0.075 0.000 2.705 132 G HA2 -0.135 3.837 3.960 0.020 0.000 0.686 132 G HA3 -0.135 3.837 3.960 0.020 0.000 0.686 132 G C -1.374 173.557 174.900 0.052 0.000 1.285 132 G CA -0.644 44.250 45.100 -0.343 0.000 0.800 132 G HN 0.717 nan 8.290 nan 0.000 0.611 133 L N 1.106 122.284 121.223 -0.076 0.000 2.312 133 L HA 0.730 5.083 4.340 0.020 0.000 0.281 133 L C 0.433 177.335 176.870 0.053 0.000 1.070 133 L CA -1.014 53.858 54.840 0.055 0.000 0.805 133 L CB 1.367 43.349 42.059 -0.129 0.000 1.174 133 L HN 0.588 nan 8.230 nan 0.000 0.434 134 V N 5.739 125.728 119.914 0.124 0.000 2.407 134 V HA 0.238 4.370 4.120 0.020 0.000 0.278 134 V C -0.721 175.470 176.094 0.161 0.000 1.037 134 V CA -0.273 62.094 62.300 0.112 0.000 0.900 134 V CB 1.069 32.935 31.823 0.072 0.000 0.983 134 V HN 0.661 nan 8.190 nan 0.000 0.459 135 Y N 5.749 126.046 120.300 -0.005 0.000 2.402 135 Y HA 0.499 5.062 4.550 0.022 0.000 0.325 135 Y C 0.277 176.174 175.900 -0.005 0.000 1.009 135 Y CA -1.023 57.073 58.100 -0.007 0.000 1.278 135 Y CB 0.822 39.273 38.460 -0.014 0.000 1.105 135 Y HN 0.620 nan 8.280 nan 0.000 0.476 136 R N 6.753 127.338 120.500 0.142 0.000 2.265 136 R HA 0.487 4.839 4.340 0.020 0.000 0.314 136 R C -1.512 174.705 176.300 -0.138 0.000 1.053 136 R CA -0.129 55.960 56.100 -0.018 0.000 0.931 136 R CB 0.590 30.905 30.300 0.025 0.000 1.024 136 R HN 0.711 nan 8.270 nan 0.000 0.457 137 L N 3.275 124.376 121.223 -0.205 0.000 2.322 137 L HA 0.348 4.700 4.340 0.020 0.000 0.269 137 L C 0.159 176.967 176.870 -0.103 0.000 1.012 137 L CA -0.841 53.874 54.840 -0.208 0.000 0.815 137 L CB 1.953 43.843 42.059 -0.282 0.000 1.295 137 L HN 0.666 nan 8.230 nan 0.000 0.438 138 D N -0.618 119.736 120.400 -0.076 0.000 2.422 138 D HA 0.040 4.692 4.640 0.020 0.000 0.218 138 D C -0.274 176.001 176.300 -0.042 0.000 1.047 138 D CA 0.737 54.710 54.000 -0.045 0.000 0.885 138 D CB 0.664 41.448 40.800 -0.026 0.000 1.035 138 D HN 0.412 nan 8.370 nan 0.000 0.502 139 D N 1.033 121.403 120.400 -0.050 0.000 2.363 139 D HA 0.207 4.859 4.640 0.020 0.000 0.258 139 D C -2.651 173.620 176.300 -0.049 0.000 1.259 139 D CA -1.863 52.114 54.000 -0.038 0.000 0.921 139 D CB 1.669 42.454 40.800 -0.026 0.000 1.201 139 D HN -0.128 nan 8.370 nan 0.000 0.524 140 P HA 0.210 nan 4.420 nan 0.000 0.276 140 P C -0.425 176.843 177.300 -0.053 0.000 1.244 140 P CA -0.636 62.439 63.100 -0.042 0.000 0.801 140 P CB 0.900 32.579 31.700 -0.035 0.000 1.006 141 K N 1.535 121.911 120.400 -0.040 0.000 2.237 141 K HA 0.300 4.632 4.320 0.020 0.000 0.283 141 K C -0.255 176.320 176.600 -0.041 0.000 1.080 141 K CA -0.232 56.031 56.287 -0.040 0.000 0.965 141 K CB -0.779 31.705 32.500 -0.027 0.000 1.098 141 K HN 0.350 nan 8.250 nan 0.000 0.434 142 V N 0.228 120.106 119.914 -0.059 0.000 3.159 142 V HA 0.580 4.712 4.120 0.020 0.000 0.308 142 V C -0.926 175.131 176.094 -0.062 0.000 1.190 142 V CA -1.124 61.144 62.300 -0.053 0.000 1.037 142 V CB 2.013 33.803 31.823 -0.055 0.000 1.060 142 V HN 0.122 nan 8.190 nan 0.000 0.437 143 V N 1.948 121.840 119.914 -0.036 0.000 2.448 143 V HA 0.638 4.771 4.120 0.020 0.000 0.295 143 V C -0.246 175.844 176.094 -0.006 0.000 1.025 143 V CA -0.447 61.838 62.300 -0.025 0.000 0.859 143 V CB 1.594 33.411 31.823 -0.010 0.000 0.988 143 V HN 0.791 nan 8.190 nan 0.000 0.431 144 V N 6.452 126.365 119.914 -0.000 0.000 2.459 144 V HA 0.534 4.667 4.120 0.020 0.000 0.295 144 V C -0.302 175.830 176.094 0.065 0.000 1.029 144 V CA -0.565 61.755 62.300 0.034 0.000 0.874 144 V CB 1.790 33.623 31.823 0.017 0.000 0.985 144 V HN 0.644 nan 8.190 nan 0.000 0.438 145 L N 5.937 127.194 121.223 0.056 0.000 2.313 145 L HA 0.654 5.006 4.340 0.020 0.000 0.283 145 L C -0.760 176.007 176.870 -0.173 0.000 1.013 145 L CA -0.383 54.430 54.840 -0.046 0.000 0.816 145 L CB 1.665 43.750 42.059 0.042 0.000 1.236 145 L HN 0.459 nan 8.230 nan 0.000 0.419 146 I N 2.623 123.013 120.570 -0.300 0.000 2.406 146 I HA 0.434 4.616 4.170 0.020 0.000 0.290 146 I C -0.720 175.134 176.117 -0.439 0.000 0.999 146 I CA -0.299 60.861 61.300 -0.234 0.000 1.124 146 I CB 1.513 39.455 38.000 -0.098 0.000 1.289 146 I HN 0.323 nan 8.210 nan 0.000 0.441 147 F N 2.169 122.114 119.950 -0.009 0.000 2.470 147 F HA 0.441 4.977 4.527 0.016 0.000 0.329 147 F C 1.598 177.368 175.800 -0.049 0.000 1.072 147 F CA -0.434 57.545 58.000 -0.035 0.000 0.989 147 F CB 1.441 40.419 39.000 -0.036 0.000 1.193 147 F HN 0.540 nan 8.300 nan 0.000 0.481 148 G N -0.061 108.823 108.800 0.139 0.000 2.485 148 G HA2 -0.276 3.697 3.960 0.020 0.000 0.221 148 G HA3 -0.276 3.697 3.960 0.020 0.000 0.221 148 G C 1.551 176.484 174.900 0.055 0.000 1.115 148 G CA 1.210 46.342 45.100 0.053 0.000 0.751 148 G HN 0.655 nan 8.290 nan 0.000 0.567 149 S N -0.645 115.106 115.700 0.085 0.000 2.481 149 S HA 0.298 4.780 4.470 0.020 0.000 0.231 149 S C 1.982 176.611 174.600 0.049 0.000 0.996 149 S CA 1.116 59.346 58.200 0.050 0.000 0.942 149 S CB -0.168 63.049 63.200 0.029 0.000 0.768 149 S HN 1.592 nan 8.310 nan 0.000 0.520 150 G N 0.886 109.730 108.800 0.073 0.000 2.195 150 G HA2 -0.246 3.726 3.960 0.020 0.000 0.224 150 G HA3 -0.246 3.726 3.960 0.020 0.000 0.224 150 G C -0.007 174.946 174.900 0.089 0.000 0.990 150 G CA 0.078 45.214 45.100 0.059 0.000 0.639 150 G HN 0.672 nan 8.290 nan 0.000 0.514 151 K N 0.877 121.356 120.400 0.132 0.000 2.401 151 K HA 0.461 4.793 4.320 0.020 0.000 0.278 151 K C -0.312 176.444 176.600 0.260 0.000 1.018 151 K CA 0.049 56.431 56.287 0.159 0.000 0.981 151 K CB 0.685 33.249 32.500 0.107 0.000 0.933 151 K HN 0.093 nan 8.250 nan 0.000 0.477 152 V N 4.737 124.765 119.914 0.190 0.000 2.540 152 V HA 0.307 4.439 4.120 0.020 0.000 0.302 152 V C -0.624 175.580 176.094 0.183 0.000 1.035 152 V CA -0.949 61.457 62.300 0.176 0.000 0.873 152 V CB 1.959 33.841 31.823 0.099 0.000 0.992 152 V HN 0.510 nan 8.190 nan 0.000 0.428 153 V N 6.135 126.182 119.914 0.221 0.000 2.495 153 V HA 0.557 4.689 4.120 0.020 0.000 0.298 153 V C -0.335 175.832 176.094 0.122 0.000 1.031 153 V CA -0.446 61.966 62.300 0.187 0.000 0.871 153 V CB 1.836 33.826 31.823 0.278 0.000 0.988 153 V HN 0.687 nan 8.190 nan 0.000 0.432 154 I N 4.618 125.237 120.570 0.082 0.000 2.389 154 I HA 0.592 4.775 4.170 0.020 0.000 0.288 154 I C 0.279 176.422 176.117 0.042 0.000 0.999 154 I CA -0.175 61.154 61.300 0.049 0.000 1.129 154 I CB 2.119 40.135 38.000 0.027 0.000 1.288 154 I HN 0.773 nan 8.210 nan 0.000 0.444 155 T N 0.811 115.384 114.554 0.033 0.000 2.916 155 T HA 0.695 5.058 4.350 0.020 0.000 0.292 155 T C 0.711 175.416 174.700 0.009 0.000 1.064 155 T CA -0.073 62.043 62.100 0.027 0.000 1.011 155 T CB 1.882 70.772 68.868 0.036 0.000 1.152 155 T HN 1.020 nan 8.240 nan 0.000 0.510 156 G N 0.382 109.186 108.800 0.008 0.000 2.159 156 G HA2 -0.188 3.784 3.960 0.020 0.000 0.256 156 G HA3 -0.188 3.784 3.960 0.020 0.000 0.256 156 G C -0.033 174.866 174.900 -0.002 0.000 0.977 156 G CA 0.179 45.279 45.100 0.000 0.000 0.652 156 G HN 0.908 nan 8.290 nan 0.000 0.531 157 L N -0.709 120.515 121.223 0.002 0.000 2.417 157 L HA 0.524 4.876 4.340 0.020 0.000 0.268 157 L C 1.472 178.344 176.870 0.002 0.000 1.158 157 L CA -0.157 54.683 54.840 -0.000 0.000 0.819 157 L CB 1.105 43.166 42.059 0.004 0.000 1.112 157 L HN 0.025 nan 8.230 nan 0.000 0.458 158 K N 0.265 120.665 120.400 -0.000 0.000 2.373 158 K HA 0.157 4.490 4.320 0.020 0.000 0.200 158 K C -0.457 176.145 176.600 0.002 0.000 1.054 158 K CA 0.039 56.327 56.287 0.002 0.000 1.065 158 K CB 0.594 33.094 32.500 -0.000 0.000 0.886 158 K HN 0.703 nan 8.250 nan 0.000 0.546 159 S N -2.300 113.401 115.700 0.002 0.000 2.587 159 S HA 0.207 4.689 4.470 0.020 0.000 0.269 159 S C 0.361 174.963 174.600 0.003 0.000 1.154 159 S CA -0.875 57.326 58.200 0.002 0.000 0.824 159 S CB 1.250 64.451 63.200 0.001 0.000 1.118 159 S HN 0.070 nan 8.310 nan 0.000 0.462 160 E N 0.645 120.847 120.200 0.004 0.000 2.208 160 E HA -0.140 4.222 4.350 0.020 0.000 0.193 160 E C 1.624 178.226 176.600 0.003 0.000 0.988 160 E CA 1.410 57.813 56.400 0.005 0.000 0.828 160 E CB -0.051 29.652 29.700 0.006 0.000 0.763 160 E HN 0.781 nan 8.360 nan 0.000 0.478 161 E N 0.127 120.328 120.200 0.001 0.000 2.152 161 E HA -0.180 4.183 4.350 0.020 0.000 0.192 161 E C 1.222 177.820 176.600 -0.003 0.000 0.983 161 E CA 0.992 57.392 56.400 -0.000 0.000 0.818 161 E CB -0.136 29.564 29.700 -0.000 0.000 0.758 161 E HN 0.141 nan 8.360 nan 0.000 0.467 162 D N 1.681 122.078 120.400 -0.004 0.000 2.178 162 D HA -0.057 4.595 4.640 0.020 0.000 0.201 162 D C 1.996 178.290 176.300 -0.010 0.000 0.980 162 D CA 1.546 55.541 54.000 -0.009 0.000 0.842 162 D CB -0.242 40.552 40.800 -0.011 0.000 0.948 162 D HN 0.326 nan 8.370 nan 0.000 0.472 163 A N 1.037 123.854 122.820 -0.005 0.000 1.908 163 A HA -0.241 4.092 4.320 0.020 0.000 0.218 163 A C 2.034 179.617 177.584 -0.001 0.000 1.181 163 A CA 1.515 53.551 52.037 -0.002 0.000 0.627 163 A CB -0.356 18.648 19.000 0.005 0.000 0.818 163 A HN 0.152 nan 8.150 nan 0.000 0.445 164 K N -0.771 119.629 120.400 -0.000 0.000 2.097 164 K HA -0.088 4.245 4.320 0.020 0.000 0.205 164 K C 2.300 178.898 176.600 -0.003 0.000 1.050 164 K CA 1.205 57.493 56.287 0.001 0.000 0.938 164 K CB -0.181 32.321 32.500 0.002 0.000 0.718 164 K HN 0.415 nan 8.250 nan 0.000 0.442 165 R N 0.698 121.194 120.500 -0.007 0.000 2.083 165 R HA -0.125 4.227 4.340 0.020 0.000 0.237 165 R C 2.461 178.750 176.300 -0.019 0.000 1.137 165 R CA 1.434 57.527 56.100 -0.012 0.000 0.951 165 R CB -0.470 29.821 30.300 -0.015 0.000 0.851 165 R HN 0.179 nan 8.270 nan 0.000 0.434 166 A N 1.345 124.149 122.820 -0.026 0.000 1.865 166 A HA -0.187 4.145 4.320 0.020 0.000 0.217 166 A C 2.114 179.682 177.584 -0.027 0.000 1.191 166 A CA 1.268 53.279 52.037 -0.043 0.000 0.623 166 A CB -0.674 18.299 19.000 -0.045 0.000 0.826 166 A HN 0.233 nan 8.150 nan 0.000 0.444 167 L N -0.230 120.988 121.223 -0.008 0.000 2.079 167 L HA -0.174 4.178 4.340 0.020 0.000 0.210 167 L C 2.297 179.175 176.870 0.013 0.000 1.081 167 L CA 2.729 57.574 54.840 0.008 0.000 0.752 167 L CB -0.601 41.466 42.059 0.014 0.000 0.896 167 L HN 0.445 nan 8.230 nan 0.000 0.433 168 K N -0.195 120.209 120.400 0.007 0.000 2.002 168 K HA -0.172 4.160 4.320 0.020 0.000 0.209 168 K C 2.071 178.681 176.600 0.016 0.000 1.048 168 K CA 1.695 57.988 56.287 0.010 0.000 0.930 168 K CB -0.158 32.346 32.500 0.006 0.000 0.714 168 K HN 0.251 nan 8.250 nan 0.000 0.438 169 K N 0.117 120.521 120.400 0.007 0.000 2.103 169 K HA -0.147 4.185 4.320 0.020 0.000 0.207 169 K C 2.161 178.792 176.600 0.052 0.000 1.048 169 K CA 1.769 58.064 56.287 0.014 0.000 0.930 169 K CB -0.335 32.153 32.500 -0.021 0.000 0.716 169 K HN 0.168 nan 8.250 nan 0.000 0.444 170 I N 1.291 121.891 120.570 0.050 0.000 2.099 170 I HA -0.337 3.845 4.170 0.020 0.000 0.239 170 I C 2.298 178.472 176.117 0.095 0.000 1.066 170 I CA 1.455 62.826 61.300 0.118 0.000 1.324 170 I CB -0.321 37.732 38.000 0.087 0.000 1.037 170 I HN 0.085 nan 8.210 nan 0.000 0.401 171 L N 0.009 121.265 121.223 0.055 0.000 2.017 171 L HA -0.249 4.103 4.340 0.020 0.000 0.208 171 L C 2.224 179.115 176.870 0.035 0.000 1.073 171 L CA 1.304 56.167 54.840 0.038 0.000 0.745 171 L CB -0.796 41.279 42.059 0.026 0.000 0.894 171 L HN 0.276 nan 8.230 nan 0.000 0.432 172 D N -0.557 119.865 120.400 0.036 0.000 2.123 172 D HA -0.161 4.491 4.640 0.020 0.000 0.196 172 D C 2.188 178.511 176.300 0.038 0.000 0.992 172 D CA 1.842 55.861 54.000 0.031 0.000 0.833 172 D CB -0.340 40.477 40.800 0.029 0.000 0.954 172 D HN 0.286 nan 8.370 nan 0.000 0.455 173 T N 1.060 115.652 114.554 0.064 0.000 2.737 173 T HA -0.055 4.308 4.350 0.020 0.000 0.265 173 T C 2.255 176.970 174.700 0.025 0.000 1.038 173 T CA 0.543 62.683 62.100 0.067 0.000 1.144 173 T CB -0.242 68.716 68.868 0.151 0.000 0.866 173 T HN 0.149 nan 8.240 nan 0.000 0.434 174 I N 0.700 121.284 120.570 0.024 0.000 2.454 174 I HA -0.175 4.007 4.170 0.020 0.000 0.254 174 I C 2.508 178.621 176.117 -0.008 0.000 1.156 174 I CA 1.239 62.534 61.300 -0.008 0.000 1.433 174 I CB -0.266 37.730 38.000 -0.006 0.000 1.082 174 I HN 0.209 nan 8.210 nan 0.000 0.432 175 K N 0.556 120.959 120.400 0.004 0.000 1.991 175 K HA -0.041 4.291 4.320 0.020 0.000 0.207 175 K C 0.929 177.529 176.600 -0.000 0.000 1.045 175 K CA 0.828 57.116 56.287 0.002 0.000 0.937 175 K CB -0.131 32.373 32.500 0.006 0.000 0.720 175 K HN 0.339 nan 8.250 nan 0.000 0.438 176 E N 0.000 120.203 120.200 0.005 0.000 2.725 176 E HA 0.000 4.362 4.350 0.020 0.000 0.291 176 E CA 0.000 56.403 56.400 0.004 0.000 0.976 176 E CB 0.000 29.707 29.700 0.011 0.000 0.812 176 E HN 0.000 nan 8.360 nan 0.000 0.440