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 2xi7_1_B DATA FIRST_RESID 0 DATA SEQUENCE GMDYQEYQQF LARINTARDA CVAKDIDVDL LMARHDYFGR ELCKSLNIEY DATA SEQUENCE RNDVPFIDII LDIRPEVDPL TIDAPHITPD NYLYINNVLY IIDYKVSVSN DATA SEQUENCE ESSVITYDKY YELTRDISDR LSIPIEIVII RIDPVSRDLH INSDRFKELY DATA SEQUENCE PTIVVDINFN QFFDLKQLLY EKFGDDEEFL LKVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.742 174.900 -0.264 0.000 0.946 0 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 1 M N 0.577 119.847 119.600 -0.549 0.000 2.248 1 M HA 0.358 4.839 4.480 0.001 0.000 0.337 1 M C -0.068 176.177 176.300 -0.092 0.000 1.121 1 M CA -0.157 54.913 55.300 -0.383 0.000 1.155 1 M CB 0.511 32.875 32.600 -0.393 0.000 1.514 1 M HN 0.453 nan 8.290 nan 0.000 0.452 2 D N 1.520 121.934 120.400 0.023 0.000 2.571 2 D HA -0.155 4.486 4.640 0.001 0.000 0.231 2 D C 0.247 176.607 176.300 0.100 0.000 1.133 2 D CA 0.640 54.687 54.000 0.078 0.000 0.862 2 D CB 0.479 41.333 40.800 0.090 0.000 1.179 2 D HN 0.822 nan 8.370 nan 0.000 0.474 3 Y N 3.132 123.432 120.300 0.001 0.000 2.224 3 Y HA -0.212 4.339 4.550 0.001 0.000 0.289 3 Y C 2.409 178.355 175.900 0.077 0.000 1.146 3 Y CA 1.760 59.867 58.100 0.010 0.000 1.182 3 Y CB 0.062 38.510 38.460 -0.021 0.000 0.983 3 Y HN 0.548 nan 8.280 nan 0.000 0.524 4 Q N -0.026 119.815 119.800 0.069 0.000 2.119 4 Q HA -0.232 4.108 4.340 0.001 0.000 0.201 4 Q C 2.285 178.253 176.000 -0.053 0.000 0.972 4 Q CA 1.698 57.490 55.803 -0.018 0.000 0.847 4 Q CB -0.125 28.643 28.738 0.051 0.000 0.903 4 Q HN 0.658 nan 8.270 nan 0.000 0.433 5 E N -0.710 119.493 120.200 0.005 0.000 2.077 5 E HA -0.244 4.107 4.350 0.001 0.000 0.193 5 E C 1.681 178.317 176.600 0.060 0.000 0.989 5 E CA 1.093 57.499 56.400 0.009 0.000 0.800 5 E CB -0.178 29.590 29.700 0.112 0.000 0.746 5 E HN 0.409 nan 8.360 nan 0.000 0.452 6 Y N 1.252 121.515 120.300 -0.062 0.000 2.097 6 Y HA -0.293 4.257 4.550 0.001 0.000 0.282 6 Y C 2.376 178.210 175.900 -0.110 0.000 1.152 6 Y CA 2.087 60.139 58.100 -0.081 0.000 1.136 6 Y CB -0.054 38.280 38.460 -0.210 0.000 0.975 6 Y HN 0.074 nan 8.280 nan 0.000 0.498 7 Q N 0.087 119.818 119.800 -0.115 0.000 2.167 7 Q HA -0.218 4.122 4.340 0.001 0.000 0.202 7 Q C 2.198 178.106 176.000 -0.153 0.000 0.970 7 Q CA 1.684 57.382 55.803 -0.175 0.000 0.855 7 Q CB -0.284 28.289 28.738 -0.276 0.000 0.911 7 Q HN 0.694 nan 8.270 nan 0.000 0.438 8 Q N -0.651 119.050 119.800 -0.165 0.000 2.084 8 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 8 Q C 1.876 177.743 176.000 -0.222 0.000 0.978 8 Q CA 1.139 56.819 55.803 -0.204 0.000 0.844 8 Q CB -0.115 28.462 28.738 -0.267 0.000 0.898 8 Q HN 0.271 nan 8.270 nan 0.000 0.426 9 F N 0.556 120.406 119.950 -0.167 0.000 2.134 9 F HA -0.212 4.315 4.527 0.001 0.000 0.299 9 F C 2.072 177.747 175.800 -0.207 0.000 1.097 9 F CA 1.018 58.909 58.000 -0.183 0.000 1.264 9 F CB -0.398 38.464 39.000 -0.230 0.000 1.001 9 F HN 0.063 nan 8.300 nan 0.000 0.479 10 L N -0.709 120.442 121.223 -0.119 0.000 2.012 10 L HA -0.267 4.074 4.340 0.001 0.000 0.210 10 L C 2.670 179.507 176.870 -0.055 0.000 1.073 10 L CA 1.366 56.131 54.840 -0.125 0.000 0.748 10 L CB -0.852 41.114 42.059 -0.154 0.000 0.891 10 L HN 0.177 nan 8.230 nan 0.000 0.431 11 A N -0.141 122.644 122.820 -0.059 0.000 1.902 11 A HA -0.223 4.098 4.320 0.001 0.000 0.217 11 A C 2.293 179.864 177.584 -0.022 0.000 1.181 11 A CA 1.489 53.503 52.037 -0.039 0.000 0.623 11 A CB -0.475 18.496 19.000 -0.049 0.000 0.818 11 A HN 0.336 nan 8.150 nan 0.000 0.443 12 R N -0.580 119.906 120.500 -0.024 0.000 2.091 12 R HA -0.092 4.249 4.340 0.001 0.000 0.238 12 R C 2.007 178.326 176.300 0.032 0.000 1.136 12 R CA 1.736 57.836 56.100 -0.000 0.000 0.959 12 R CB -0.514 29.788 30.300 0.002 0.000 0.856 12 R HN 0.583 nan 8.270 nan 0.000 0.437 13 I N 1.117 121.713 120.570 0.043 0.000 2.202 13 I HA -0.273 3.898 4.170 0.001 0.000 0.242 13 I C 1.688 177.842 176.117 0.063 0.000 1.091 13 I CA 1.078 62.418 61.300 0.067 0.000 1.368 13 I CB -0.343 37.684 38.000 0.045 0.000 1.058 13 I HN 0.168 nan 8.210 nan 0.000 0.410 14 N N 0.453 119.166 118.700 0.022 0.000 2.166 14 N HA -0.154 4.587 4.740 0.001 0.000 0.186 14 N C 1.873 177.390 175.510 0.012 0.000 1.019 14 N CA 2.102 55.156 53.050 0.006 0.000 0.856 14 N CB -0.667 37.817 38.487 -0.005 0.000 0.993 14 N HN 0.466 nan 8.380 nan 0.000 0.426 15 T N -2.404 112.161 114.554 0.018 0.000 3.081 15 T HA 0.382 4.733 4.350 0.001 0.000 0.255 15 T C 0.797 175.523 174.700 0.045 0.000 1.113 15 T CA -0.096 62.016 62.100 0.019 0.000 1.082 15 T CB -0.075 68.797 68.868 0.007 0.000 0.939 15 T HN 0.184 nan 8.240 nan 0.000 0.506 16 A N 1.627 124.498 122.820 0.086 0.000 2.462 16 A HA 0.544 4.865 4.320 0.001 0.000 0.243 16 A C 1.058 178.791 177.584 0.247 0.000 1.076 16 A CA -0.573 51.556 52.037 0.153 0.000 0.773 16 A CB 0.218 19.317 19.000 0.165 0.000 1.010 16 A HN 0.572 nan 8.150 nan 0.000 0.493 17 R N 0.631 121.267 120.500 0.225 0.000 2.541 17 R HA 0.178 4.518 4.340 0.001 0.000 0.332 17 R C -0.982 175.496 176.300 0.296 0.000 0.951 17 R CA -0.220 56.009 56.100 0.215 0.000 1.136 17 R CB 0.770 31.117 30.300 0.079 0.000 1.449 17 R HN 0.696 nan 8.270 nan 0.000 0.531 18 D N 0.212 120.748 120.400 0.226 0.000 2.481 18 D HA 0.288 4.929 4.640 0.001 0.000 0.244 18 D C 0.479 176.754 176.300 -0.043 0.000 1.057 18 D CA -0.218 53.855 54.000 0.121 0.000 0.848 18 D CB 2.142 42.969 40.800 0.045 0.000 1.388 18 D HN -0.049 nan 8.370 nan 0.000 0.475 19 A N 1.393 124.216 122.820 0.005 0.000 1.903 19 A HA -0.258 4.062 4.320 0.001 0.000 0.219 19 A C 2.274 179.810 177.584 -0.080 0.000 1.191 19 A CA 2.262 54.269 52.037 -0.051 0.000 0.638 19 A CB -1.055 18.008 19.000 0.104 0.000 0.823 19 A HN 0.826 nan 8.150 nan 0.000 0.451 20 C N -2.014 117.261 119.300 -0.042 0.000 2.440 20 C HA 0.066 4.527 4.460 0.001 0.000 0.278 20 C C 2.370 177.323 174.990 -0.062 0.000 1.295 20 C CA 0.752 59.750 59.018 -0.032 0.000 1.738 20 C CB -1.583 26.149 27.740 -0.013 0.000 1.987 20 C HN 0.317 nan 8.230 nan 0.000 0.492 21 V N 2.283 122.139 119.914 -0.098 0.000 2.358 21 V HA -0.099 4.021 4.120 0.001 0.000 0.246 21 V C 3.248 179.235 176.094 -0.178 0.000 1.047 21 V CA 2.233 64.472 62.300 -0.102 0.000 1.035 21 V CB -1.446 30.331 31.823 -0.076 0.000 0.658 21 V HN 0.695 nan 8.190 nan 0.000 0.452 22 A N -0.017 122.556 122.820 -0.411 0.000 1.902 22 A HA -0.266 4.054 4.320 0.001 0.000 0.217 22 A C 2.238 179.739 177.584 -0.138 0.000 1.181 22 A CA 2.306 53.970 52.037 -0.623 0.000 0.623 22 A CB -0.491 17.442 19.000 -1.779 0.000 0.818 22 A HN 0.447 nan 8.150 nan 0.000 0.443 23 K N 0.022 120.451 120.400 0.048 0.000 2.097 23 K HA -0.142 4.179 4.320 0.001 0.000 0.206 23 K C 1.551 178.178 176.600 0.045 0.000 1.049 23 K CA 1.728 58.083 56.287 0.114 0.000 0.933 23 K CB -0.468 32.046 32.500 0.023 0.000 0.717 23 K HN 0.465 nan 8.250 nan 0.000 0.442 24 D N -0.244 120.162 120.400 0.012 0.000 2.123 24 D HA -0.127 4.513 4.640 0.001 0.000 0.196 24 D C 1.667 178.004 176.300 0.061 0.000 0.992 24 D CA 1.395 55.410 54.000 0.024 0.000 0.833 24 D CB 0.032 40.837 40.800 0.009 0.000 0.954 24 D HN 0.202 nan 8.370 nan 0.000 0.455 25 I N 0.252 120.855 120.570 0.056 0.000 2.163 25 I HA -0.250 3.921 4.170 0.001 0.000 0.243 25 I C 2.061 178.246 176.117 0.113 0.000 1.085 25 I CA 1.091 62.467 61.300 0.126 0.000 1.347 25 I CB -0.259 37.791 38.000 0.085 0.000 1.044 25 I HN 0.047 nan 8.210 nan 0.000 0.408 26 D N 0.740 121.194 120.400 0.090 0.000 2.104 26 D HA -0.155 4.485 4.640 0.001 0.000 0.194 26 D C 2.201 178.533 176.300 0.054 0.000 0.994 26 D CA 1.320 55.379 54.000 0.098 0.000 0.830 26 D CB -0.018 40.880 40.800 0.164 0.000 0.959 26 D HN 0.089 nan 8.370 nan 0.000 0.452 27 V N 0.761 120.707 119.914 0.053 0.000 2.358 27 V HA -0.190 3.930 4.120 0.001 0.000 0.246 27 V C 1.922 178.052 176.094 0.060 0.000 1.047 27 V CA 1.857 64.177 62.300 0.034 0.000 1.035 27 V CB -0.462 31.376 31.823 0.025 0.000 0.658 27 V HN 0.127 nan 8.190 nan 0.000 0.452 28 D N 0.009 120.481 120.400 0.120 0.000 2.178 28 D HA -0.093 4.547 4.640 0.001 0.000 0.202 28 D C 2.096 178.535 176.300 0.232 0.000 0.974 28 D CA 0.988 55.121 54.000 0.222 0.000 0.841 28 D CB -0.191 40.811 40.800 0.338 0.000 0.953 28 D HN 0.332 nan 8.370 nan 0.000 0.478 29 L N -0.002 121.236 121.223 0.026 0.000 2.093 29 L HA -0.120 4.220 4.340 0.001 0.000 0.208 29 L C 2.371 179.184 176.870 -0.096 0.000 1.085 29 L CA 0.605 55.323 54.840 -0.202 0.000 0.755 29 L CB -0.210 41.692 42.059 -0.261 0.000 0.904 29 L HN 0.054 nan 8.230 nan 0.000 0.435 30 L N -1.287 119.888 121.223 -0.080 0.000 2.093 30 L HA -0.202 4.139 4.340 0.001 0.000 0.208 30 L C 2.574 179.396 176.870 -0.079 0.000 1.085 30 L CA 1.234 55.995 54.840 -0.132 0.000 0.755 30 L CB -0.339 41.664 42.059 -0.095 0.000 0.904 30 L HN 0.275 nan 8.230 nan 0.000 0.435 31 M N -0.722 118.884 119.600 0.011 0.000 2.175 31 M HA -0.157 4.323 4.480 0.001 0.000 0.264 31 M C 2.500 178.898 176.300 0.164 0.000 1.063 31 M CA 1.763 57.104 55.300 0.069 0.000 1.119 31 M CB -0.433 32.214 32.600 0.079 0.000 1.377 31 M HN 0.311 nan 8.290 nan 0.000 0.415 32 A N 0.204 123.140 122.820 0.193 0.000 1.930 32 A HA -0.175 4.146 4.320 0.001 0.000 0.217 32 A C 2.146 179.800 177.584 0.117 0.000 1.175 32 A CA 1.685 53.909 52.037 0.313 0.000 0.627 32 A CB -0.670 18.686 19.000 0.594 0.000 0.815 32 A HN 0.450 nan 8.150 nan 0.000 0.443 33 R N -1.134 119.121 120.500 -0.408 0.000 2.073 33 R HA -0.202 4.139 4.340 0.001 0.000 0.234 33 R C 2.316 178.503 176.300 -0.189 0.000 1.134 33 R CA 1.679 57.224 56.100 -0.926 0.000 0.952 33 R CB -0.552 28.994 30.300 -1.257 0.000 0.850 33 R HN 0.775 nan 8.270 nan 0.000 0.433 34 H N 0.500 119.491 119.070 -0.132 0.000 2.319 34 H HA -0.146 4.410 4.556 0.001 0.000 0.299 34 H C 0.945 176.413 175.328 0.233 0.000 1.092 34 H CA 2.173 58.279 56.048 0.097 0.000 1.302 34 H CB -0.006 29.817 29.762 0.102 0.000 1.373 34 H HN 0.285 nan 8.280 nan 0.000 0.497 35 D N -0.319 120.300 120.400 0.365 0.000 2.194 35 D HA -0.120 4.520 4.640 0.001 0.000 0.204 35 D C 2.057 178.461 176.300 0.175 0.000 0.964 35 D CA 0.705 54.910 54.000 0.341 0.000 0.846 35 D CB -0.695 40.342 40.800 0.395 0.000 0.962 35 D HN 0.438 nan 8.370 nan 0.000 0.490 36 Y N 0.836 121.213 120.300 0.128 0.000 2.145 36 Y HA -0.228 4.322 4.550 0.001 0.000 0.286 36 Y C 2.038 178.010 175.900 0.121 0.000 1.145 36 Y CA 1.101 59.287 58.100 0.143 0.000 1.148 36 Y CB -0.657 38.000 38.460 0.328 0.000 0.981 36 Y HN -0.070 nan 8.280 nan 0.000 0.507 37 F N 0.868 120.727 119.950 -0.152 0.000 2.126 37 F HA -0.029 4.498 4.527 0.001 0.000 0.299 37 F C 2.331 177.876 175.800 -0.425 0.000 1.096 37 F CA 1.750 59.595 58.000 -0.259 0.000 1.255 37 F CB -1.063 37.914 39.000 -0.040 0.000 0.997 37 F HN 0.071 nan 8.300 nan 0.000 0.479 38 G N 0.543 108.915 108.800 -0.713 0.000 2.491 38 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 38 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 38 G C 1.902 176.395 174.900 -0.679 0.000 1.180 38 G CA 0.967 45.346 45.100 -1.202 0.000 0.774 38 G HN 0.371 nan 8.290 nan 0.000 0.562 39 R N 0.061 120.266 120.500 -0.492 0.000 2.073 39 R HA -0.044 4.296 4.340 0.001 0.000 0.234 39 R C 2.555 178.641 176.300 -0.357 0.000 1.134 39 R CA 1.330 57.134 56.100 -0.493 0.000 0.952 39 R CB -0.212 29.772 30.300 -0.527 0.000 0.850 39 R HN 0.285 nan 8.270 nan 0.000 0.433 40 E N 0.831 120.777 120.200 -0.422 0.000 2.072 40 E HA -0.162 4.188 4.350 0.001 0.000 0.191 40 E C 2.019 178.421 176.600 -0.331 0.000 0.985 40 E CA 0.686 56.876 56.400 -0.349 0.000 0.801 40 E CB -0.302 29.145 29.700 -0.422 0.000 0.750 40 E HN 0.141 nan 8.360 nan 0.000 0.452 41 L N 0.896 121.808 121.223 -0.519 0.000 2.012 41 L HA -0.178 4.163 4.340 0.001 0.000 0.210 41 L C 2.318 178.997 176.870 -0.317 0.000 1.073 41 L CA 1.696 56.228 54.840 -0.512 0.000 0.748 41 L CB -0.731 40.755 42.059 -0.954 0.000 0.891 41 L HN 0.089 nan 8.230 nan 0.000 0.431 42 C N -0.403 118.725 119.300 -0.287 0.000 2.425 42 C HA -0.127 4.333 4.460 0.001 0.000 0.277 42 C C 2.675 177.624 174.990 -0.068 0.000 1.280 42 C CA 0.818 59.770 59.018 -0.111 0.000 1.744 42 C CB -0.881 26.865 27.740 0.011 0.000 1.989 42 C HN 0.519 nan 8.230 nan 0.000 0.491 43 K N 0.756 121.100 120.400 -0.093 0.000 2.026 43 K HA -0.130 4.190 4.320 0.001 0.000 0.208 43 K C 2.186 178.756 176.600 -0.051 0.000 1.048 43 K CA 1.701 57.952 56.287 -0.060 0.000 0.929 43 K CB -0.342 32.114 32.500 -0.072 0.000 0.713 43 K HN 0.371 nan 8.250 nan 0.000 0.439 44 S N 1.395 117.046 115.700 -0.082 0.000 2.399 44 S HA -0.054 4.416 4.470 0.001 0.000 0.231 44 S C 1.777 176.351 174.600 -0.044 0.000 1.022 44 S CA 0.978 59.140 58.200 -0.064 0.000 0.983 44 S CB -0.105 63.041 63.200 -0.090 0.000 0.803 44 S HN 0.213 nan 8.310 nan 0.000 0.480 45 L N 1.161 122.346 121.223 -0.064 0.000 2.558 45 L HA 0.170 4.510 4.340 0.001 0.000 0.225 45 L C 0.166 177.129 176.870 0.155 0.000 1.128 45 L CA 0.010 54.836 54.840 -0.023 0.000 0.868 45 L CB -0.527 41.478 42.059 -0.089 0.000 1.006 45 L HN 0.275 nan 8.230 nan 0.000 0.454 46 N N 1.768 120.512 118.700 0.073 0.000 2.725 46 N HA -0.182 4.558 4.740 0.001 0.000 0.251 46 N C -0.376 175.175 175.510 0.068 0.000 1.031 46 N CA 0.962 54.050 53.050 0.064 0.000 0.720 46 N CB -1.113 37.413 38.487 0.065 0.000 0.930 46 N HN 0.503 nan 8.380 nan 0.000 0.543 47 I N -2.964 117.640 120.570 0.056 0.000 2.740 47 I HA 0.443 4.613 4.170 0.001 0.000 0.303 47 I C 0.510 176.642 176.117 0.026 0.000 1.044 47 I CA -1.005 60.317 61.300 0.036 0.000 1.064 47 I CB 1.997 40.022 38.000 0.041 0.000 1.249 47 I HN -0.088 nan 8.210 nan 0.000 0.433 48 E N 3.151 123.353 120.200 0.003 0.000 2.465 48 E HA -0.073 4.278 4.350 0.001 0.000 0.260 48 E C -1.239 175.394 176.600 0.056 0.000 0.980 48 E CA -0.204 56.212 56.400 0.026 0.000 0.927 48 E CB 0.497 30.193 29.700 -0.007 0.000 0.934 48 E HN 0.573 nan 8.360 nan 0.000 0.459 49 Y N 5.270 125.569 120.300 -0.001 0.000 2.620 49 Y HA 0.065 4.616 4.550 0.001 0.000 0.330 49 Y C -0.370 175.567 175.900 0.062 0.000 1.186 49 Y CA 0.528 58.642 58.100 0.024 0.000 1.467 49 Y CB 0.376 38.843 38.460 0.011 0.000 1.262 49 Y HN 0.473 nan 8.280 nan 0.000 0.550 50 R N 3.922 124.028 120.500 -0.657 0.000 2.817 50 R HA 0.421 4.762 4.340 0.001 0.000 0.268 50 R C -1.614 174.310 176.300 -0.627 0.000 1.027 50 R CA -1.412 54.363 56.100 -0.542 0.000 0.928 50 R CB 1.830 32.016 30.300 -0.189 0.000 1.228 50 R HN 0.657 nan 8.270 nan 0.000 0.469 51 N N 0.365 118.874 118.700 -0.320 0.000 2.336 51 N HA 0.157 4.898 4.740 0.001 0.000 0.290 51 N C -1.852 173.638 175.510 -0.034 0.000 1.058 51 N CA -0.335 52.650 53.050 -0.109 0.000 0.865 51 N CB 1.135 39.636 38.487 0.024 0.000 1.581 51 N HN 0.530 nan 8.380 nan 0.000 0.480 52 D N 1.007 121.399 120.400 -0.013 0.000 3.003 52 D HA -0.130 4.510 4.640 0.001 0.000 0.223 52 D C -0.827 175.475 176.300 0.003 0.000 1.204 52 D CA 0.706 54.712 54.000 0.010 0.000 0.828 52 D CB -0.840 39.980 40.800 0.032 0.000 0.918 52 D HN 0.204 nan 8.370 nan 0.000 0.401 53 V N 1.360 121.273 119.914 -0.002 0.000 2.406 53 V HA 0.284 4.405 4.120 0.001 0.000 0.272 53 V C -1.690 174.385 176.094 -0.032 0.000 1.043 53 V CA -1.548 60.751 62.300 -0.003 0.000 0.915 53 V CB 1.308 33.159 31.823 0.047 0.000 0.988 53 V HN 0.100 nan 8.190 nan 0.000 0.466 54 P HA 0.022 nan 4.420 nan 0.000 0.264 54 P C 0.517 177.771 177.300 -0.076 0.000 1.193 54 P CA 0.144 63.221 63.100 -0.037 0.000 0.763 54 P CB 0.301 31.975 31.700 -0.042 0.000 0.810 55 F N 4.221 124.062 119.950 -0.182 0.000 2.154 55 F HA -0.222 4.305 4.527 0.001 0.000 0.301 55 F C 1.919 177.582 175.800 -0.228 0.000 1.087 55 F CA 1.402 59.265 58.000 -0.229 0.000 1.274 55 F CB -0.356 38.508 39.000 -0.226 0.000 1.009 55 F HN 0.226 nan 8.300 nan 0.000 0.485 56 I N 0.635 121.176 120.570 -0.048 0.000 2.264 56 I HA -0.310 3.861 4.170 0.001 0.000 0.248 56 I C 1.862 177.861 176.117 -0.197 0.000 1.111 56 I CA 1.792 63.026 61.300 -0.111 0.000 1.382 56 I CB -0.739 37.211 38.000 -0.084 0.000 1.060 56 I HN 0.051 nan 8.210 nan 0.000 0.418 57 D N 0.314 120.597 120.400 -0.194 0.000 2.178 57 D HA -0.139 4.501 4.640 0.001 0.000 0.201 57 D C 2.333 178.443 176.300 -0.317 0.000 0.980 57 D CA 1.442 55.327 54.000 -0.192 0.000 0.842 57 D CB -0.223 40.504 40.800 -0.123 0.000 0.948 57 D HN 0.423 nan 8.370 nan 0.000 0.472 58 I N 0.533 120.777 120.570 -0.543 0.000 2.179 58 I HA -0.239 3.931 4.170 0.001 0.000 0.242 58 I C 2.325 178.038 176.117 -0.674 0.000 1.088 58 I CA 0.857 61.622 61.300 -0.891 0.000 1.357 58 I CB -0.171 37.041 38.000 -1.313 0.000 1.051 58 I HN -0.040 nan 8.210 nan 0.000 0.409 59 I N 0.357 120.582 120.570 -0.575 0.000 2.252 59 I HA -0.282 3.888 4.170 0.001 0.000 0.245 59 I C 2.465 178.413 176.117 -0.282 0.000 1.102 59 I CA 1.309 62.367 61.300 -0.404 0.000 1.385 59 I CB -0.235 37.612 38.000 -0.255 0.000 1.064 59 I HN 0.202 nan 8.210 nan 0.000 0.414 60 L N 0.340 121.427 121.223 -0.227 0.000 2.131 60 L HA -0.247 4.093 4.340 0.001 0.000 0.210 60 L C 2.229 179.020 176.870 -0.132 0.000 1.092 60 L CA 1.397 56.147 54.840 -0.150 0.000 0.759 60 L CB -0.550 41.441 42.059 -0.114 0.000 0.903 60 L HN 0.331 nan 8.230 nan 0.000 0.435 61 D N 0.545 120.853 120.400 -0.154 0.000 2.117 61 D HA -0.182 4.459 4.640 0.001 0.000 0.198 61 D C 2.079 178.321 176.300 -0.097 0.000 0.982 61 D CA 1.382 55.334 54.000 -0.079 0.000 0.828 61 D CB 0.048 40.845 40.800 -0.005 0.000 0.967 61 D HN 0.473 nan 8.370 nan 0.000 0.464 62 I N -3.243 117.184 120.570 -0.238 0.000 2.716 62 I HA 0.168 4.339 4.170 0.001 0.000 0.259 62 I C 0.282 176.236 176.117 -0.273 0.000 1.172 62 I CA 0.548 61.623 61.300 -0.375 0.000 1.478 62 I CB 0.156 37.612 38.000 -0.907 0.000 1.104 62 I HN -0.224 nan 8.210 nan 0.000 0.439 63 R N 1.943 122.318 120.500 -0.209 0.000 2.547 63 R HA 0.328 4.668 4.340 0.001 0.000 0.280 63 R C -2.163 174.083 176.300 -0.090 0.000 1.630 63 R CA -1.505 54.520 56.100 -0.126 0.000 1.470 63 R CB 0.877 31.098 30.300 -0.132 0.000 1.178 63 R HN 0.146 nan 8.270 nan 0.000 0.591 64 P HA -0.061 nan 4.420 nan 0.000 0.237 64 P C 0.243 177.521 177.300 -0.038 0.000 1.178 64 P CA 0.777 63.849 63.100 -0.047 0.000 0.766 64 P CB 0.508 32.192 31.700 -0.027 0.000 0.876 65 E N -0.582 119.598 120.200 -0.034 0.000 2.358 65 E HA 0.014 4.364 4.350 0.001 0.000 0.195 65 E C 0.794 177.374 176.600 -0.033 0.000 1.010 65 E CA -0.024 56.359 56.400 -0.028 0.000 0.856 65 E CB -1.363 28.325 29.700 -0.020 0.000 0.795 65 E HN 0.014 nan 8.360 nan 0.000 0.504 66 V N 2.732 122.618 119.914 -0.046 0.000 2.673 66 V HA -0.056 4.065 4.120 0.001 0.000 0.303 66 V C 0.346 176.414 176.094 -0.043 0.000 1.046 66 V CA 0.025 62.296 62.300 -0.048 0.000 1.126 66 V CB 0.671 32.456 31.823 -0.064 0.000 0.934 66 V HN 0.183 nan 8.190 nan 0.000 0.487 67 D N 7.532 127.910 120.400 -0.037 0.000 2.336 67 D HA 0.187 4.828 4.640 0.001 0.000 0.249 67 D C -1.204 175.073 176.300 -0.039 0.000 1.213 67 D CA -2.052 51.928 54.000 -0.033 0.000 0.870 67 D CB 1.710 42.494 40.800 -0.027 0.000 1.076 67 D HN 0.272 nan 8.370 nan 0.000 0.483 68 P HA -0.075 nan 4.420 nan 0.000 0.226 68 P C 1.542 178.817 177.300 -0.043 0.000 1.153 68 P CA 0.520 63.591 63.100 -0.048 0.000 0.777 68 P CB 0.376 32.047 31.700 -0.049 0.000 0.794 69 L N -1.419 119.783 121.223 -0.034 0.000 2.376 69 L HA 0.007 4.348 4.340 0.001 0.000 0.219 69 L C 2.059 178.912 176.870 -0.028 0.000 1.133 69 L CA 1.219 56.041 54.840 -0.029 0.000 0.816 69 L CB -0.786 41.260 42.059 -0.022 0.000 0.933 69 L HN 0.013 nan 8.230 nan 0.000 0.449 70 T N -1.413 113.124 114.554 -0.030 0.000 2.969 70 T HA 0.219 4.569 4.350 0.001 0.000 0.258 70 T C 0.412 175.096 174.700 -0.028 0.000 0.962 70 T CA -0.400 61.685 62.100 -0.025 0.000 0.903 70 T CB 0.515 69.370 68.868 -0.022 0.000 1.177 70 T HN -0.073 nan 8.240 nan 0.000 0.511 71 I N 3.092 123.641 120.570 -0.034 0.000 2.618 71 I HA 0.215 4.386 4.170 0.001 0.000 0.284 71 I C -0.159 175.936 176.117 -0.036 0.000 1.146 71 I CA -0.873 60.407 61.300 -0.034 0.000 1.425 71 I CB 0.558 38.535 38.000 -0.039 0.000 1.383 71 I HN -0.063 nan 8.210 nan 0.000 0.562 72 D N 7.573 127.955 120.400 -0.030 0.000 2.422 72 D HA 0.514 5.154 4.640 0.001 0.000 0.227 72 D C -0.906 175.370 176.300 -0.040 0.000 1.190 72 D CA 0.114 54.097 54.000 -0.029 0.000 0.905 72 D CB 0.277 41.063 40.800 -0.023 0.000 1.034 72 D HN 0.670 nan 8.370 nan 0.000 0.507 73 A N 4.502 127.288 122.820 -0.057 0.000 2.498 73 A HA 0.746 5.066 4.320 0.001 0.000 0.298 73 A C -2.637 174.865 177.584 -0.136 0.000 1.075 73 A CA -1.179 50.811 52.037 -0.078 0.000 0.714 73 A CB 1.702 20.697 19.000 -0.008 0.000 1.299 73 A HN 0.385 nan 8.150 nan 0.000 0.407 74 P HA 0.254 nan 4.420 nan 0.000 0.276 74 P C -0.928 176.267 177.300 -0.175 0.000 1.252 74 P CA -0.063 62.921 63.100 -0.194 0.000 0.802 74 P CB 0.423 31.851 31.700 -0.454 0.000 1.035 75 H N 1.264 120.238 119.070 -0.160 0.000 2.432 75 H HA 0.355 4.912 4.556 0.001 0.000 0.226 75 H C 0.259 175.537 175.328 -0.085 0.000 1.634 75 H CA -0.304 55.692 56.048 -0.086 0.000 1.253 75 H CB -0.119 29.607 29.762 -0.061 0.000 1.584 75 H HN 0.357 nan 8.280 nan 0.000 0.545 76 I N -2.085 118.466 120.570 -0.031 0.000 3.042 76 I HA 0.476 4.646 4.170 0.001 0.000 0.310 76 I C -0.187 175.907 176.117 -0.038 0.000 1.117 76 I CA -0.956 60.305 61.300 -0.064 0.000 1.003 76 I CB 2.871 40.704 38.000 -0.278 0.000 1.228 76 I HN -0.115 nan 8.210 nan 0.000 0.443 77 T N 3.974 118.512 114.554 -0.025 0.000 3.504 77 T HA 0.414 4.764 4.350 0.001 0.000 0.286 77 T C -2.557 172.156 174.700 0.021 0.000 1.530 77 T CA -1.220 60.885 62.100 0.009 0.000 1.652 77 T CB 0.163 69.055 68.868 0.040 0.000 0.895 77 T HN 0.524 nan 8.240 nan 0.000 0.674 78 P HA 0.249 nan 4.420 nan 0.000 0.272 78 P C 0.440 177.735 177.300 -0.008 0.000 1.240 78 P CA -0.152 62.956 63.100 0.014 0.000 0.791 78 P CB 1.030 32.681 31.700 -0.082 0.000 0.978 79 D N -0.343 120.005 120.400 -0.087 0.000 2.144 79 D HA -0.079 4.561 4.640 0.001 0.000 0.199 79 D C 0.850 176.985 176.300 -0.275 0.000 0.984 79 D CA 1.808 55.612 54.000 -0.326 0.000 0.834 79 D CB 0.121 40.345 40.800 -0.960 0.000 0.955 79 D HN 0.366 nan 8.370 nan 0.000 0.465 80 N N -2.029 116.583 118.700 -0.147 0.000 3.308 80 N HA 0.205 4.946 4.740 0.001 0.000 0.276 80 N C -1.729 173.884 175.510 0.172 0.000 1.533 80 N CA -0.554 52.497 53.050 0.002 0.000 0.878 80 N CB 1.270 39.757 38.487 -0.001 0.000 1.566 80 N HN -0.010 nan 8.380 nan 0.000 0.546 81 Y N -1.119 119.198 120.300 0.028 0.000 2.689 81 Y HA 0.767 5.318 4.550 0.001 0.000 0.333 81 Y C -1.975 174.024 175.900 0.166 0.000 1.208 81 Y CA -1.156 56.994 58.100 0.083 0.000 1.055 81 Y CB 1.008 39.475 38.460 0.012 0.000 1.304 81 Y HN 0.344 nan 8.280 nan 0.000 0.455 82 L N 2.580 124.027 121.223 0.375 0.000 2.505 82 L HA 0.511 4.851 4.340 0.001 0.000 0.266 82 L C -2.306 174.896 176.870 0.553 0.000 0.954 82 L CA -0.794 54.256 54.840 0.350 0.000 0.852 82 L CB 1.914 44.197 42.059 0.373 0.000 1.282 82 L HN 0.740 nan 8.230 nan 0.000 0.403 83 Y N 6.660 127.147 120.300 0.311 0.000 2.369 83 Y HA 0.761 5.311 4.550 0.001 0.000 0.337 83 Y C -1.267 174.749 175.900 0.194 0.000 0.961 83 Y CA -1.112 57.136 58.100 0.247 0.000 1.186 83 Y CB 0.659 39.237 38.460 0.197 0.000 1.139 83 Y HN 0.470 nan 8.280 nan 0.000 0.494 84 I N 6.045 126.551 120.570 -0.107 0.000 2.607 84 I HA 0.148 4.319 4.170 0.001 0.000 0.290 84 I C -0.482 175.531 176.117 -0.173 0.000 1.129 84 I CA -0.824 60.393 61.300 -0.137 0.000 1.042 84 I CB 1.945 39.975 38.000 0.050 0.000 1.242 84 I HN 0.691 nan 8.210 nan 0.000 0.421 85 N N 4.330 122.895 118.700 -0.225 0.000 2.705 85 N HA -0.251 4.489 4.740 0.001 0.000 0.255 85 N C 0.507 175.926 175.510 -0.151 0.000 1.008 85 N CA 1.073 54.033 53.050 -0.150 0.000 0.742 85 N CB -1.061 37.393 38.487 -0.056 0.000 0.906 85 N HN 0.827 nan 8.380 nan 0.000 0.541 86 N N -1.970 116.549 118.700 -0.303 0.000 2.693 86 N HA -0.211 4.529 4.740 0.001 0.000 0.249 86 N C -1.279 174.267 175.510 0.061 0.000 1.119 86 N CA 1.264 54.270 53.050 -0.075 0.000 0.717 86 N CB -0.531 37.984 38.487 0.046 0.000 1.071 86 N HN 0.300 nan 8.380 nan 0.000 0.555 87 V N 0.773 120.683 119.914 -0.006 0.000 2.495 87 V HA 0.527 4.647 4.120 0.001 0.000 0.298 87 V C 0.016 176.126 176.094 0.028 0.000 1.031 87 V CA -0.948 61.326 62.300 -0.043 0.000 0.871 87 V CB 1.706 33.421 31.823 -0.180 0.000 0.988 87 V HN 0.186 nan 8.190 nan 0.000 0.432 88 L N 5.982 127.224 121.223 0.032 0.000 2.272 88 L HA 0.567 4.908 4.340 0.001 0.000 0.289 88 L C -1.155 175.696 176.870 -0.031 0.000 1.032 88 L CA 0.042 54.967 54.840 0.142 0.000 0.810 88 L CB 0.694 42.813 42.059 0.100 0.000 1.205 88 L HN 0.549 nan 8.230 nan 0.000 0.422 89 Y N 5.930 126.399 120.300 0.282 0.000 2.335 89 Y HA 0.478 5.028 4.550 0.001 0.000 0.339 89 Y C 0.005 176.032 175.900 0.211 0.000 0.987 89 Y CA -0.811 57.441 58.100 0.253 0.000 1.140 89 Y CB 1.130 39.802 38.460 0.354 0.000 1.173 89 Y HN 0.334 nan 8.280 nan 0.000 0.486 90 I N 5.798 126.526 120.570 0.264 0.000 2.315 90 I HA 0.284 4.454 4.170 0.001 0.000 0.291 90 I C -0.106 176.116 176.117 0.174 0.000 1.006 90 I CA -0.779 60.644 61.300 0.205 0.000 1.265 90 I CB 0.666 38.759 38.000 0.155 0.000 1.387 90 I HN 0.555 nan 8.210 nan 0.000 0.475 91 I N 5.556 126.203 120.570 0.128 0.000 2.404 91 I HA 0.297 4.468 4.170 0.001 0.000 0.293 91 I C -0.483 175.639 176.117 0.009 0.000 0.992 91 I CA -0.456 60.867 61.300 0.039 0.000 1.149 91 I CB 2.076 40.077 38.000 0.002 0.000 1.315 91 I HN 0.467 nan 8.210 nan 0.000 0.446 92 D N 4.168 124.592 120.400 0.041 0.000 2.498 92 D HA 0.425 5.065 4.640 0.001 0.000 0.247 92 D C -1.265 175.072 176.300 0.063 0.000 1.070 92 D CA -0.292 53.695 54.000 -0.021 0.000 0.842 92 D CB 1.255 42.113 40.800 0.096 0.000 1.361 92 D HN 0.132 nan 8.370 nan 0.000 0.484 93 Y N 1.934 122.314 120.300 0.133 0.000 2.299 93 Y HA 0.478 5.029 4.550 0.001 0.000 0.326 93 Y C 0.456 176.501 175.900 0.241 0.000 1.164 93 Y CA -0.536 57.631 58.100 0.111 0.000 1.234 93 Y CB 0.627 38.971 38.460 -0.193 0.000 1.219 93 Y HN -0.043 nan 8.280 nan 0.000 0.497 94 K N 1.937 122.602 120.400 0.442 0.000 2.464 94 K HA 0.631 4.951 4.320 0.001 0.000 0.253 94 K C -1.618 175.042 176.600 0.100 0.000 0.933 94 K CA -0.945 55.512 56.287 0.283 0.000 0.801 94 K CB 2.999 35.598 32.500 0.164 0.000 1.271 94 K HN 0.406 nan 8.250 nan 0.000 0.430 95 V N 1.375 121.291 119.914 0.004 0.000 2.349 95 V HA 0.506 4.626 4.120 0.001 0.000 0.284 95 V C -0.397 175.604 176.094 -0.155 0.000 1.014 95 V CA -0.473 61.690 62.300 -0.229 0.000 0.826 95 V CB 1.242 32.814 31.823 -0.418 0.000 1.009 95 V HN 0.835 nan 8.190 nan 0.000 0.431 96 S N 2.948 118.582 115.700 -0.110 0.000 2.565 96 S HA 0.369 4.840 4.470 0.001 0.000 0.274 96 S C 0.325 174.913 174.600 -0.021 0.000 1.144 96 S CA 0.111 58.274 58.200 -0.062 0.000 0.849 96 S CB 2.118 65.298 63.200 -0.034 0.000 1.103 96 S HN 1.074 nan 8.310 nan 0.000 0.455 97 V N 1.460 121.370 119.914 -0.007 0.000 3.573 97 V HA 0.408 4.528 4.120 0.001 0.000 0.270 97 V C 0.605 176.697 176.094 -0.004 0.000 1.221 97 V CA 1.164 63.472 62.300 0.014 0.000 1.163 97 V CB -0.799 31.038 31.823 0.024 0.000 0.847 97 V HN 0.928 nan 8.190 nan 0.000 0.468 98 S N 0.686 116.376 115.700 -0.017 0.000 2.704 98 S HA 0.441 4.911 4.470 0.001 0.000 0.296 98 S C 0.527 175.106 174.600 -0.034 0.000 1.138 98 S CA -0.108 58.073 58.200 -0.032 0.000 0.875 98 S CB 1.585 64.767 63.200 -0.030 0.000 1.151 98 S HN 0.437 nan 8.310 nan 0.000 0.500 99 N N 0.100 118.771 118.700 -0.048 0.000 2.398 99 N HA 0.027 4.767 4.740 0.001 0.000 0.188 99 N C 0.802 176.292 175.510 -0.033 0.000 1.122 99 N CA 0.452 53.474 53.050 -0.046 0.000 0.866 99 N CB -0.530 37.913 38.487 -0.072 0.000 0.970 99 N HN 0.773 nan 8.380 nan 0.000 0.462 100 E N 0.794 120.976 120.200 -0.030 0.000 2.033 100 E HA -0.215 4.135 4.350 0.001 0.000 0.199 100 E C 1.769 178.357 176.600 -0.021 0.000 1.011 100 E CA 2.180 58.565 56.400 -0.026 0.000 0.815 100 E CB -0.172 29.513 29.700 -0.024 0.000 0.755 100 E HN 0.607 nan 8.360 nan 0.000 0.451 101 S N 0.534 116.222 115.700 -0.019 0.000 2.419 101 S HA -0.131 4.339 4.470 0.001 0.000 0.233 101 S C 2.111 176.700 174.600 -0.017 0.000 1.016 101 S CA 1.365 59.553 58.200 -0.020 0.000 0.974 101 S CB -0.137 63.054 63.200 -0.014 0.000 0.786 101 S HN 0.024 nan 8.310 nan 0.000 0.492 102 S N 1.386 117.083 115.700 -0.004 0.000 2.357 102 S HA 0.021 4.492 4.470 0.001 0.000 0.221 102 S C 1.971 176.584 174.600 0.022 0.000 1.031 102 S CA 1.126 59.333 58.200 0.012 0.000 0.982 102 S CB -0.562 62.648 63.200 0.017 0.000 0.853 102 S HN 0.444 nan 8.310 nan 0.000 0.458 103 V N 2.270 122.186 119.914 0.002 0.000 2.343 103 V HA -0.169 3.951 4.120 0.001 0.000 0.247 103 V C 2.061 178.180 176.094 0.042 0.000 1.051 103 V CA 1.476 63.786 62.300 0.017 0.000 1.036 103 V CB -0.722 31.091 31.823 -0.017 0.000 0.654 103 V HN 0.426 nan 8.190 nan 0.000 0.451 104 I N 0.029 120.600 120.570 0.002 0.000 2.142 104 I HA -0.251 3.920 4.170 0.001 0.000 0.240 104 I C 2.570 178.651 176.117 -0.060 0.000 1.078 104 I CA 2.042 63.332 61.300 -0.018 0.000 1.343 104 I CB -0.671 37.310 38.000 -0.032 0.000 1.046 104 I HN 0.304 nan 8.210 nan 0.000 0.405 105 T N -0.262 114.219 114.554 -0.121 0.000 2.746 105 T HA -0.242 4.109 4.350 0.001 0.000 0.267 105 T C 1.751 176.269 174.700 -0.304 0.000 1.039 105 T CA 1.442 63.339 62.100 -0.339 0.000 1.142 105 T CB -0.476 68.164 68.868 -0.379 0.000 0.866 105 T HN 0.359 nan 8.240 nan 0.000 0.444 106 Y N 2.312 122.514 120.300 -0.163 0.000 2.097 106 Y HA -0.210 4.341 4.550 0.001 0.000 0.282 106 Y C 2.115 178.038 175.900 0.039 0.000 1.152 106 Y CA 1.657 59.734 58.100 -0.039 0.000 1.136 106 Y CB -0.336 38.112 38.460 -0.020 0.000 0.975 106 Y HN 0.108 nan 8.280 nan 0.000 0.498 107 D N 0.270 120.776 120.400 0.176 0.000 2.104 107 D HA -0.207 4.434 4.640 0.001 0.000 0.194 107 D C 2.082 178.419 176.300 0.062 0.000 0.994 107 D CA 1.667 55.748 54.000 0.136 0.000 0.830 107 D CB -0.365 40.508 40.800 0.122 0.000 0.959 107 D HN 0.413 nan 8.370 nan 0.000 0.452 108 K N -0.345 120.066 120.400 0.019 0.000 2.002 108 K HA -0.171 4.150 4.320 0.001 0.000 0.209 108 K C 2.118 178.796 176.600 0.131 0.000 1.048 108 K CA 0.973 57.288 56.287 0.047 0.000 0.930 108 K CB -0.148 32.362 32.500 0.018 0.000 0.714 108 K HN 0.052 nan 8.250 nan 0.000 0.438 109 Y N -0.113 120.138 120.300 -0.082 0.000 2.181 109 Y HA -0.222 4.328 4.550 0.001 0.000 0.288 109 Y C 2.344 178.145 175.900 -0.166 0.000 1.146 109 Y CA 0.805 58.834 58.100 -0.119 0.000 1.164 109 Y CB -1.223 37.185 38.460 -0.087 0.000 0.982 109 Y HN 0.221 nan 8.280 nan 0.000 0.515 110 Y N 1.066 121.243 120.300 -0.204 0.000 2.114 110 Y HA -0.259 4.291 4.550 0.001 0.000 0.284 110 Y C 2.623 178.442 175.900 -0.135 0.000 1.143 110 Y CA 2.290 60.225 58.100 -0.275 0.000 1.135 110 Y CB -0.468 37.690 38.460 -0.504 0.000 0.980 110 Y HN 0.247 nan 8.280 nan 0.000 0.499 111 E N 0.040 120.222 120.200 -0.030 0.000 2.085 111 E HA -0.216 4.134 4.350 0.001 0.000 0.194 111 E C 1.914 178.419 176.600 -0.159 0.000 0.994 111 E CA 1.682 58.033 56.400 -0.082 0.000 0.801 111 E CB -0.368 29.346 29.700 0.022 0.000 0.743 111 E HN 0.607 nan 8.360 nan 0.000 0.453 112 L N 0.499 121.640 121.223 -0.136 0.000 2.552 112 L HA -0.000 4.340 4.340 0.001 0.000 0.227 112 L C 2.022 178.721 176.870 -0.286 0.000 1.146 112 L CA 1.137 55.871 54.840 -0.176 0.000 0.858 112 L CB -0.015 41.961 42.059 -0.139 0.000 0.969 112 L HN 0.284 nan 8.230 nan 0.000 0.451 113 T N -5.827 108.537 114.554 -0.316 0.000 3.044 113 T HA 0.118 4.468 4.350 0.001 0.000 0.260 113 T C 1.843 176.372 174.700 -0.284 0.000 1.019 113 T CA -0.509 61.382 62.100 -0.347 0.000 0.921 113 T CB 0.173 68.862 68.868 -0.298 0.000 1.053 113 T HN -0.013 nan 8.240 nan 0.000 0.533 114 R N 2.169 122.473 120.500 -0.326 0.000 2.083 114 R HA -0.070 4.270 4.340 0.001 0.000 0.237 114 R C 2.040 178.236 176.300 -0.174 0.000 1.137 114 R CA 1.940 57.867 56.100 -0.288 0.000 0.951 114 R CB -1.052 29.065 30.300 -0.305 0.000 0.851 114 R HN 0.533 nan 8.270 nan 0.000 0.434 115 D N 0.176 120.483 120.400 -0.155 0.000 2.103 115 D HA -0.107 4.533 4.640 0.001 0.000 0.199 115 D C 1.756 178.000 176.300 -0.093 0.000 0.978 115 D CA 0.522 54.458 54.000 -0.108 0.000 0.829 115 D CB -0.105 40.637 40.800 -0.096 0.000 0.981 115 D HN 0.069 nan 8.370 nan 0.000 0.464 116 I N 0.019 120.520 120.570 -0.115 0.000 2.454 116 I HA -0.160 4.010 4.170 0.001 0.000 0.254 116 I C 2.156 178.248 176.117 -0.042 0.000 1.156 116 I CA 0.984 62.241 61.300 -0.072 0.000 1.433 116 I CB -0.578 37.376 38.000 -0.076 0.000 1.082 116 I HN 0.015 nan 8.210 nan 0.000 0.432 117 S N 0.061 115.723 115.700 -0.063 0.000 2.355 117 S HA -0.183 4.288 4.470 0.001 0.000 0.222 117 S C 1.832 176.412 174.600 -0.034 0.000 1.031 117 S CA 1.635 59.810 58.200 -0.042 0.000 0.993 117 S CB -0.407 62.754 63.200 -0.065 0.000 0.859 117 S HN 0.499 nan 8.310 nan 0.000 0.453 118 D N 1.123 121.495 120.400 -0.045 0.000 2.123 118 D HA -0.075 4.566 4.640 0.001 0.000 0.196 118 D C 2.287 178.572 176.300 -0.025 0.000 0.992 118 D CA 1.077 55.058 54.000 -0.032 0.000 0.833 118 D CB -0.329 40.449 40.800 -0.038 0.000 0.954 118 D HN 0.468 nan 8.370 nan 0.000 0.455 119 R N 0.058 120.540 120.500 -0.029 0.000 2.075 119 R HA 0.036 4.377 4.340 0.001 0.000 0.232 119 R C 2.458 178.747 176.300 -0.019 0.000 1.126 119 R CA 0.576 56.661 56.100 -0.024 0.000 0.963 119 R CB -0.252 30.031 30.300 -0.028 0.000 0.858 119 R HN 0.204 nan 8.270 nan 0.000 0.435 120 L N 0.254 121.466 121.223 -0.019 0.000 2.395 120 L HA 0.050 4.390 4.340 0.001 0.000 0.218 120 L C 0.524 177.390 176.870 -0.007 0.000 1.130 120 L CA 0.121 54.949 54.840 -0.019 0.000 0.826 120 L CB 0.013 42.056 42.059 -0.028 0.000 0.941 120 L HN 0.108 nan 8.230 nan 0.000 0.451 121 S N 0.592 116.290 115.700 -0.004 0.000 3.631 121 S HA -0.156 4.314 4.470 0.001 0.000 0.366 121 S C -0.025 174.587 174.600 0.020 0.000 0.993 121 S CA 0.411 58.615 58.200 0.006 0.000 1.167 121 S CB -1.211 61.994 63.200 0.009 0.000 0.909 121 S HN 0.306 nan 8.310 nan 0.000 0.478 122 I N 1.286 121.867 120.570 0.018 0.000 2.447 122 I HA 0.331 4.502 4.170 0.001 0.000 0.287 122 I C -2.405 173.726 176.117 0.022 0.000 1.023 122 I CA -2.477 58.848 61.300 0.041 0.000 1.083 122 I CB 2.172 40.199 38.000 0.045 0.000 1.245 122 I HN -0.080 nan 8.210 nan 0.000 0.434 123 P HA 0.173 nan 4.420 nan 0.000 0.265 123 P C -0.781 176.508 177.300 -0.019 0.000 1.193 123 P CA 0.287 63.388 63.100 0.001 0.000 0.765 123 P CB 0.470 32.169 31.700 -0.002 0.000 0.823 124 I N 2.273 122.835 120.570 -0.012 0.000 2.410 124 I HA 0.294 4.464 4.170 0.001 0.000 0.286 124 I C 0.252 176.386 176.117 0.028 0.000 1.009 124 I CA -0.713 60.585 61.300 -0.003 0.000 1.111 124 I CB 1.735 39.745 38.000 0.015 0.000 1.262 124 I HN 0.236 nan 8.210 nan 0.000 0.443 125 E N 7.087 127.294 120.200 0.011 0.000 2.151 125 E HA 0.442 4.792 4.350 0.001 0.000 0.275 125 E C -1.081 175.641 176.600 0.205 0.000 0.936 125 E CA -0.528 55.948 56.400 0.126 0.000 0.777 125 E CB 1.044 30.792 29.700 0.080 0.000 1.108 125 E HN 0.302 nan 8.360 nan 0.000 0.401 126 I N 5.376 126.096 120.570 0.249 0.000 2.315 126 I HA 0.243 4.414 4.170 0.001 0.000 0.291 126 I C -0.573 175.723 176.117 0.298 0.000 1.006 126 I CA -0.807 60.633 61.300 0.233 0.000 1.265 126 I CB 1.012 39.052 38.000 0.067 0.000 1.387 126 I HN 0.331 nan 8.210 nan 0.000 0.475 127 V N 7.217 127.250 119.914 0.198 0.000 2.349 127 V HA 0.386 4.507 4.120 0.001 0.000 0.284 127 V C 0.095 176.226 176.094 0.062 0.000 1.014 127 V CA -0.567 61.774 62.300 0.068 0.000 0.826 127 V CB 1.837 33.513 31.823 -0.246 0.000 1.009 127 V HN 0.354 nan 8.190 nan 0.000 0.431 128 I N 6.044 126.687 120.570 0.121 0.000 2.304 128 I HA 0.443 4.614 4.170 0.001 0.000 0.291 128 I C -0.024 176.157 176.117 0.107 0.000 1.018 128 I CA -0.341 61.030 61.300 0.119 0.000 1.260 128 I CB 1.415 39.493 38.000 0.131 0.000 1.390 128 I HN 0.449 nan 8.210 nan 0.000 0.475 129 I N 6.740 127.395 120.570 0.141 0.000 2.330 129 I HA 0.377 4.547 4.170 0.001 0.000 0.286 129 I C 0.329 176.640 176.117 0.325 0.000 1.025 129 I CA -0.531 60.888 61.300 0.199 0.000 1.197 129 I CB 1.012 39.115 38.000 0.171 0.000 1.358 129 I HN 0.518 nan 8.210 nan 0.000 0.467 130 R N 7.111 127.754 120.500 0.237 0.000 2.445 130 R HA 0.639 4.980 4.340 0.001 0.000 0.308 130 R C -1.337 174.976 176.300 0.022 0.000 0.961 130 R CA -0.603 55.587 56.100 0.150 0.000 0.862 130 R CB 1.903 32.280 30.300 0.129 0.000 1.144 130 R HN 0.670 nan 8.270 nan 0.000 0.447 131 I N 3.395 123.784 120.570 -0.302 0.000 2.377 131 I HA 0.198 4.369 4.170 0.001 0.000 0.293 131 I C -0.705 175.332 176.117 -0.133 0.000 0.987 131 I CA -0.680 60.426 61.300 -0.323 0.000 1.185 131 I CB 1.438 39.016 38.000 -0.703 0.000 1.341 131 I HN 0.702 nan 8.210 nan 0.000 0.455 132 D N 9.613 130.019 120.400 0.010 0.000 2.325 132 D HA 0.163 4.803 4.640 0.001 0.000 0.251 132 D C -1.804 174.567 176.300 0.119 0.000 1.196 132 D CA -1.880 52.164 54.000 0.073 0.000 0.866 132 D CB 1.733 42.617 40.800 0.140 0.000 1.101 132 D HN 0.332 nan 8.370 nan 0.000 0.476 133 P HA -0.068 nan 4.420 nan 0.000 0.233 133 P C 1.209 178.778 177.300 0.449 0.000 1.167 133 P CA 0.261 63.550 63.100 0.314 0.000 0.770 133 P CB 0.696 32.377 31.700 -0.032 0.000 0.837 134 V N 0.651 120.726 119.914 0.268 0.000 2.521 134 V HA -0.071 4.049 4.120 0.001 0.000 0.239 134 V C 2.775 178.938 176.094 0.115 0.000 1.053 134 V CA 2.008 64.414 62.300 0.176 0.000 1.073 134 V CB -1.099 30.780 31.823 0.093 0.000 0.746 134 V HN 0.236 nan 8.190 nan 0.000 0.476 135 S N -0.091 115.668 115.700 0.100 0.000 2.461 135 S HA -0.086 4.385 4.470 0.001 0.000 0.228 135 S C 1.319 175.954 174.600 0.057 0.000 1.005 135 S CA 0.657 58.899 58.200 0.069 0.000 0.942 135 S CB -0.230 63.014 63.200 0.073 0.000 0.776 135 S HN 0.533 nan 8.310 nan 0.000 0.514 136 R N 0.487 121.034 120.500 0.079 0.000 4.000 136 R HA -0.115 4.225 4.340 0.001 0.000 0.362 136 R C -1.252 175.031 176.300 -0.027 0.000 1.183 136 R CA 1.102 57.223 56.100 0.035 0.000 1.011 136 R CB -2.266 28.038 30.300 0.008 0.000 1.501 136 R HN 0.481 nan 8.270 nan 0.000 0.553 137 D N 0.637 121.008 120.400 -0.047 0.000 2.372 137 D HA 0.195 4.836 4.640 0.001 0.000 0.243 137 D C -0.011 176.093 176.300 -0.327 0.000 1.121 137 D CA -0.042 53.853 54.000 -0.175 0.000 0.898 137 D CB 0.754 41.447 40.800 -0.178 0.000 1.202 137 D HN -0.063 nan 8.370 nan 0.000 0.428 138 L N 3.499 124.505 121.223 -0.362 0.000 2.296 138 L HA 0.239 4.580 4.340 0.001 0.000 0.286 138 L C -0.878 175.742 176.870 -0.416 0.000 1.023 138 L CA -0.370 54.314 54.840 -0.260 0.000 0.812 138 L CB 0.787 42.807 42.059 -0.065 0.000 1.223 138 L HN 0.301 nan 8.230 nan 0.000 0.421 139 H N 6.695 125.799 119.070 0.057 0.000 2.589 139 H HA 0.508 5.064 4.556 0.001 0.000 0.335 139 H C -0.879 174.489 175.328 0.066 0.000 1.019 139 H CA -0.428 55.650 56.048 0.050 0.000 1.213 139 H CB 1.759 31.537 29.762 0.027 0.000 1.472 139 H HN 0.499 nan 8.280 nan 0.000 0.508 140 I N 3.348 124.023 120.570 0.175 0.000 2.447 140 I HA 0.046 4.216 4.170 0.001 0.000 0.287 140 I C 1.344 177.532 176.117 0.119 0.000 1.023 140 I CA -0.746 60.637 61.300 0.139 0.000 1.083 140 I CB 1.771 39.862 38.000 0.152 0.000 1.245 140 I HN 0.580 nan 8.210 nan 0.000 0.434 141 N N 3.136 121.886 118.700 0.084 0.000 2.244 141 N HA -0.125 4.616 4.740 0.001 0.000 0.183 141 N C 0.836 176.389 175.510 0.072 0.000 1.016 141 N CA 0.536 53.607 53.050 0.035 0.000 0.866 141 N CB 0.086 38.545 38.487 -0.046 0.000 0.980 141 N HN 0.489 nan 8.380 nan 0.000 0.430 142 S N 0.722 116.504 115.700 0.137 0.000 2.416 142 S HA 0.122 4.592 4.470 0.001 0.000 0.287 142 S C 0.358 175.091 174.600 0.222 0.000 1.139 142 S CA -0.693 57.629 58.200 0.203 0.000 1.058 142 S CB 0.712 64.083 63.200 0.286 0.000 0.967 142 S HN 0.049 nan 8.310 nan 0.000 0.495 143 D N 4.282 124.787 120.400 0.175 0.000 2.117 143 D HA -0.088 4.553 4.640 0.001 0.000 0.197 143 D C 1.943 178.358 176.300 0.191 0.000 0.987 143 D CA 0.910 55.003 54.000 0.155 0.000 0.829 143 D CB -0.069 40.799 40.800 0.112 0.000 0.961 143 D HN 0.579 nan 8.370 nan 0.000 0.460 144 R N -0.332 120.315 120.500 0.245 0.000 2.081 144 R HA -0.143 4.198 4.340 0.001 0.000 0.235 144 R C 2.276 178.773 176.300 0.328 0.000 1.131 144 R CA 0.780 57.057 56.100 0.294 0.000 0.960 144 R CB -0.471 30.051 30.300 0.370 0.000 0.856 144 R HN 0.161 nan 8.270 nan 0.000 0.436 145 F N 1.587 121.658 119.950 0.201 0.000 2.134 145 F HA -0.148 4.379 4.527 0.001 0.000 0.299 145 F C 2.064 177.904 175.800 0.067 0.000 1.097 145 F CA 1.579 59.580 58.000 0.002 0.000 1.264 145 F CB 0.024 39.040 39.000 0.026 0.000 1.001 145 F HN -0.115 nan 8.300 nan 0.000 0.479 146 K N 0.083 120.618 120.400 0.225 0.000 2.097 146 K HA -0.162 4.159 4.320 0.001 0.000 0.205 146 K C 1.909 178.542 176.600 0.054 0.000 1.050 146 K CA 1.624 57.986 56.287 0.124 0.000 0.938 146 K CB -0.237 32.348 32.500 0.143 0.000 0.718 146 K HN 0.405 nan 8.250 nan 0.000 0.442 147 E N 0.757 120.992 120.200 0.058 0.000 2.153 147 E HA -0.196 4.154 4.350 0.001 0.000 0.194 147 E C 1.950 178.527 176.600 -0.038 0.000 0.988 147 E CA 0.726 57.141 56.400 0.024 0.000 0.811 147 E CB -0.076 29.654 29.700 0.050 0.000 0.746 147 E HN 0.139 nan 8.360 nan 0.000 0.466 148 L N -0.098 121.064 121.223 -0.102 0.000 2.141 148 L HA -0.060 4.281 4.340 0.001 0.000 0.209 148 L C 0.275 176.928 176.870 -0.362 0.000 1.094 148 L CA 1.435 56.127 54.840 -0.246 0.000 0.763 148 L CB -0.060 41.763 42.059 -0.393 0.000 0.908 148 L HN -0.073 nan 8.230 nan 0.000 0.437 149 Y N 0.029 120.145 120.300 -0.307 0.000 2.457 149 Y HA 0.498 5.048 4.550 0.001 0.000 0.333 149 Y C -1.750 174.064 175.900 -0.144 0.000 1.119 149 Y CA -2.659 55.285 58.100 -0.260 0.000 1.143 149 Y CB 0.294 38.548 38.460 -0.344 0.000 1.230 149 Y HN -0.002 nan 8.280 nan 0.000 0.469 150 P HA 0.029 nan 4.420 nan 0.000 0.270 150 P C -0.651 176.688 177.300 0.066 0.000 1.227 150 P CA -0.311 62.813 63.100 0.040 0.000 0.788 150 P CB 0.208 31.926 31.700 0.029 0.000 0.926 151 T N 1.398 115.973 114.554 0.036 0.000 2.765 151 T HA 0.019 4.370 4.350 0.001 0.000 0.275 151 T C 0.610 175.322 174.700 0.021 0.000 1.007 151 T CA 0.581 62.697 62.100 0.027 0.000 1.175 151 T CB -0.783 68.094 68.868 0.016 0.000 0.993 151 T HN 0.169 nan 8.240 nan 0.000 0.510 152 I N 3.851 124.425 120.570 0.006 0.000 2.325 152 I HA 0.321 4.492 4.170 0.001 0.000 0.291 152 I C -0.071 176.038 176.117 -0.014 0.000 1.019 152 I CA -0.597 60.689 61.300 -0.023 0.000 1.302 152 I CB 1.124 39.084 38.000 -0.066 0.000 1.401 152 I HN 0.280 nan 8.210 nan 0.000 0.485 153 V N 7.413 127.316 119.914 -0.017 0.000 2.487 153 V HA 0.375 4.496 4.120 0.001 0.000 0.298 153 V C -0.229 175.853 176.094 -0.020 0.000 1.028 153 V CA -0.638 61.653 62.300 -0.015 0.000 0.860 153 V CB 2.068 33.883 31.823 -0.013 0.000 0.991 153 V HN 0.393 nan 8.190 nan 0.000 0.427 154 V N 3.462 123.372 119.914 -0.007 0.000 2.340 154 V HA 0.340 4.460 4.120 0.001 0.000 0.277 154 V C -0.587 175.493 176.094 -0.024 0.000 1.017 154 V CA -0.428 61.867 62.300 -0.008 0.000 0.820 154 V CB 1.473 33.336 31.823 0.066 0.000 1.028 154 V HN 0.927 nan 8.190 nan 0.000 0.436 155 D N 5.881 126.257 120.400 -0.040 0.000 2.485 155 D HA 0.552 5.192 4.640 0.001 0.000 0.221 155 D C -0.235 176.029 176.300 -0.059 0.000 1.112 155 D CA -0.041 53.933 54.000 -0.044 0.000 0.911 155 D CB 0.361 41.143 40.800 -0.029 0.000 1.019 155 D HN 0.627 nan 8.370 nan 0.000 0.516 156 I N -0.252 120.255 120.570 -0.106 0.000 3.191 156 I HA 0.687 4.858 4.170 0.001 0.000 0.313 156 I C -1.196 174.786 176.117 -0.226 0.000 1.193 156 I CA -1.299 59.922 61.300 -0.131 0.000 0.968 156 I CB 2.253 40.140 38.000 -0.188 0.000 1.262 156 I HN 0.186 nan 8.210 nan 0.000 0.456 157 N N 0.152 118.733 118.700 -0.197 0.000 2.697 157 N HA 0.550 5.291 4.740 0.001 0.000 0.272 157 N C -1.260 174.124 175.510 -0.210 0.000 1.381 157 N CA -0.770 52.126 53.050 -0.257 0.000 0.797 157 N CB 1.351 39.833 38.487 -0.009 0.000 1.523 157 N HN 0.570 nan 8.380 nan 0.000 0.518 158 F N -0.399 119.736 119.950 0.309 0.000 2.708 158 F HA 0.438 4.965 4.527 0.001 0.000 0.300 158 F C 1.163 177.179 175.800 0.360 0.000 1.118 158 F CA -0.777 57.427 58.000 0.340 0.000 1.307 158 F CB -0.407 38.639 39.000 0.077 0.000 0.986 158 F HN 0.398 nan 8.300 nan 0.000 0.522 159 N N 0.702 119.662 118.700 0.434 0.000 2.094 159 N HA -0.206 4.534 4.740 0.001 0.000 0.191 159 N C 1.721 177.392 175.510 0.269 0.000 1.023 159 N CA 1.456 54.726 53.050 0.368 0.000 0.857 159 N CB -0.221 38.380 38.487 0.190 0.000 1.013 159 N HN 0.444 nan 8.380 nan 0.000 0.426 160 Q N -0.768 119.107 119.800 0.124 0.000 2.124 160 Q HA -0.027 4.313 4.340 0.001 0.000 0.202 160 Q C 1.652 177.635 176.000 -0.029 0.000 0.977 160 Q CA 1.050 56.869 55.803 0.028 0.000 0.850 160 Q CB -0.173 28.460 28.738 -0.174 0.000 0.901 160 Q HN 0.369 nan 8.270 nan 0.000 0.429 161 F N -1.075 118.915 119.950 0.066 0.000 2.206 161 F HA -0.111 4.417 4.527 0.001 0.000 0.298 161 F C 1.673 177.433 175.800 -0.066 0.000 1.090 161 F CA 0.753 58.695 58.000 -0.096 0.000 1.323 161 F CB -0.227 38.643 39.000 -0.216 0.000 1.028 161 F HN 0.010 nan 8.300 nan 0.000 0.492 162 F N 0.643 120.732 119.950 0.231 0.000 2.186 162 F HA -0.161 4.366 4.527 0.001 0.000 0.299 162 F C 2.140 178.000 175.800 0.099 0.000 1.090 162 F CA 1.194 59.278 58.000 0.141 0.000 1.307 162 F CB -0.801 38.277 39.000 0.130 0.000 1.019 162 F HN -0.073 nan 8.300 nan 0.000 0.489 163 D N 0.106 120.670 120.400 0.273 0.000 2.117 163 D HA -0.118 4.523 4.640 0.001 0.000 0.198 163 D C 2.502 178.879 176.300 0.128 0.000 0.982 163 D CA 1.033 55.145 54.000 0.188 0.000 0.828 163 D CB -0.603 40.312 40.800 0.192 0.000 0.967 163 D HN 0.206 nan 8.370 nan 0.000 0.464 164 L N 0.707 121.966 121.223 0.059 0.000 2.042 164 L HA -0.186 4.154 4.340 0.001 0.000 0.210 164 L C 2.486 179.379 176.870 0.039 0.000 1.076 164 L CA 1.234 56.044 54.840 -0.051 0.000 0.749 164 L CB -0.375 41.542 42.059 -0.237 0.000 0.893 164 L HN 0.003 nan 8.230 nan 0.000 0.432 165 K N -0.470 119.990 120.400 0.099 0.000 2.057 165 K HA -0.214 4.107 4.320 0.001 0.000 0.207 165 K C 2.251 179.019 176.600 0.280 0.000 1.049 165 K CA 1.218 57.626 56.287 0.202 0.000 0.931 165 K CB 0.063 32.682 32.500 0.198 0.000 0.714 165 K HN 0.251 nan 8.250 nan 0.000 0.440 166 Q N 0.638 120.561 119.800 0.205 0.000 2.124 166 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 166 Q C 2.237 178.343 176.000 0.178 0.000 0.977 166 Q CA 1.165 57.080 55.803 0.186 0.000 0.850 166 Q CB -0.170 28.646 28.738 0.130 0.000 0.901 166 Q HN 0.413 nan 8.270 nan 0.000 0.429 167 L N -0.095 121.206 121.223 0.130 0.000 2.046 167 L HA -0.199 4.141 4.340 0.001 0.000 0.208 167 L C 2.353 179.283 176.870 0.099 0.000 1.077 167 L CA 0.518 55.411 54.840 0.089 0.000 0.747 167 L CB -0.494 41.592 42.059 0.046 0.000 0.896 167 L HN 0.194 nan 8.230 nan 0.000 0.432 168 L N -0.971 120.331 121.223 0.131 0.000 2.012 168 L HA -0.263 4.078 4.340 0.001 0.000 0.210 168 L C 2.334 179.234 176.870 0.051 0.000 1.073 168 L CA 1.974 56.872 54.840 0.096 0.000 0.748 168 L CB -0.627 41.480 42.059 0.081 0.000 0.891 168 L HN 0.117 nan 8.230 nan 0.000 0.431 169 Y N -0.446 119.917 120.300 0.104 0.000 2.373 169 Y HA -0.158 4.393 4.550 0.001 0.000 0.293 169 Y C 2.613 178.557 175.900 0.073 0.000 1.129 169 Y CA 1.445 59.630 58.100 0.142 0.000 1.226 169 Y CB -0.184 38.389 38.460 0.187 0.000 1.000 169 Y HN 0.360 nan 8.280 nan 0.000 0.549 170 E N 0.580 120.881 120.200 0.168 0.000 2.077 170 E HA -0.264 4.086 4.350 0.001 0.000 0.193 170 E C 2.135 178.712 176.600 -0.038 0.000 0.989 170 E CA 1.409 57.849 56.400 0.067 0.000 0.800 170 E CB 0.005 29.735 29.700 0.050 0.000 0.746 170 E HN 0.365 nan 8.360 nan 0.000 0.452 171 K N -0.963 119.370 120.400 -0.112 0.000 2.137 171 K HA -0.032 4.289 4.320 0.001 0.000 0.202 171 K C 0.891 177.118 176.600 -0.622 0.000 1.052 171 K CA 0.813 56.883 56.287 -0.362 0.000 0.961 171 K CB 0.141 32.389 32.500 -0.420 0.000 0.741 171 K HN 0.087 nan 8.250 nan 0.000 0.452 172 F N -0.758 119.010 119.950 -0.304 0.000 2.661 172 F HA 0.289 4.817 4.527 0.001 0.000 0.306 172 F C 1.623 177.313 175.800 -0.183 0.000 1.094 172 F CA -0.241 57.517 58.000 -0.405 0.000 1.254 172 F CB 0.848 39.245 39.000 -1.006 0.000 1.040 172 F HN 0.064 nan 8.300 nan 0.000 0.562 173 G N -0.622 108.219 108.800 0.069 0.000 2.509 173 G HA2 -0.151 3.809 3.960 0.001 0.000 0.218 173 G HA3 -0.151 3.809 3.960 0.001 0.000 0.218 173 G C 1.068 176.079 174.900 0.185 0.000 1.124 173 G CA 0.671 45.904 45.100 0.221 0.000 0.776 173 G HN 0.176 nan 8.290 nan 0.000 0.547 174 D N 0.222 120.685 120.400 0.106 0.000 2.388 174 D HA 0.068 4.708 4.640 0.001 0.000 0.221 174 D C -0.449 175.908 176.300 0.094 0.000 1.133 174 D CA -0.050 54.002 54.000 0.087 0.000 0.831 174 D CB 0.627 41.452 40.800 0.043 0.000 0.962 174 D HN 0.149 nan 8.370 nan 0.000 0.502 175 D N 1.327 121.818 120.400 0.151 0.000 2.412 175 D HA 0.005 4.646 4.640 0.001 0.000 0.224 175 D C 1.176 177.585 176.300 0.183 0.000 1.093 175 D CA -0.274 53.828 54.000 0.169 0.000 0.850 175 D CB 1.430 42.379 40.800 0.247 0.000 1.046 175 D HN -0.017 nan 8.370 nan 0.000 0.507 176 E N 2.954 123.223 120.200 0.116 0.000 2.130 176 E HA -0.232 4.119 4.350 0.001 0.000 0.196 176 E C 0.947 177.594 176.600 0.078 0.000 0.998 176 E CA 1.278 57.729 56.400 0.085 0.000 0.806 176 E CB 0.349 30.082 29.700 0.056 0.000 0.738 176 E HN 0.418 nan 8.360 nan 0.000 0.459 177 E N -0.089 120.168 120.200 0.094 0.000 2.106 177 E HA -0.171 4.180 4.350 0.001 0.000 0.192 177 E C 1.789 178.437 176.600 0.079 0.000 0.984 177 E CA 0.744 57.187 56.400 0.072 0.000 0.806 177 E CB -0.383 29.360 29.700 0.071 0.000 0.750 177 E HN 0.372 nan 8.360 nan 0.000 0.458 178 F N 1.433 121.371 119.950 -0.020 0.000 2.113 178 F HA -0.108 4.419 4.527 0.001 0.000 0.297 178 F C 2.126 177.892 175.800 -0.057 0.000 1.103 178 F CA 1.085 59.038 58.000 -0.078 0.000 1.248 178 F CB -0.386 38.556 39.000 -0.097 0.000 0.999 178 F HN -0.097 nan 8.300 nan 0.000 0.475 179 L N -0.128 121.013 121.223 -0.136 0.000 2.131 179 L HA -0.176 4.164 4.340 0.001 0.000 0.210 179 L C 1.719 178.483 176.870 -0.177 0.000 1.092 179 L CA 0.959 55.684 54.840 -0.191 0.000 0.759 179 L CB -0.502 41.576 42.059 0.033 0.000 0.903 179 L HN 0.219 nan 8.230 nan 0.000 0.435 180 L N -0.764 120.389 121.223 -0.117 0.000 2.818 180 L HA 0.145 4.486 4.340 0.001 0.000 0.243 180 L C 0.387 177.200 176.870 -0.095 0.000 1.185 180 L CA -0.229 54.560 54.840 -0.085 0.000 0.988 180 L CB 0.222 42.259 42.059 -0.035 0.000 1.292 180 L HN -0.014 nan 8.230 nan 0.000 0.519 181 K N -0.119 120.193 120.400 -0.146 0.000 2.249 181 K HA 0.193 4.514 4.320 0.001 0.000 0.280 181 K C 0.801 177.334 176.600 -0.112 0.000 1.033 181 K CA -0.099 56.123 56.287 -0.109 0.000 0.946 181 K CB 1.709 34.150 32.500 -0.098 0.000 1.005 181 K HN -0.180 nan 8.250 nan 0.000 0.469 182 V N 2.173 122.046 119.914 -0.068 0.000 2.379 182 V HA 0.188 4.309 4.120 0.001 0.000 0.243 182 V C 0.595 176.661 176.094 -0.047 0.000 1.035 182 V CA 1.517 63.783 62.300 -0.056 0.000 1.035 182 V CB -0.570 31.230 31.823 -0.038 0.000 0.673 182 V HN 0.918 nan 8.190 nan 0.000 0.457 183 A N 0.000 122.799 122.820 -0.035 0.000 2.254 183 A HA 0.000 4.320 4.320 0.001 0.000 0.244 183 A CA 0.000 nan 52.037 nan 0.000 0.836 183 A CB 0.000 19.000 19.000 0.001 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486