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 2xi5_1_A 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 0.000 0.000 0.244 0 G C 0.000 174.797 174.900 -0.171 0.000 0.946 0 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 1 M N 1.479 120.818 119.600 -0.435 0.000 2.251 1 M HA 0.188 4.668 4.480 0.000 0.000 0.343 1 M C 1.261 177.529 176.300 -0.052 0.000 1.245 1 M CA -0.179 54.969 55.300 -0.253 0.000 1.061 1 M CB 0.352 32.753 32.600 -0.333 0.000 1.723 1 M HN 0.804 nan 8.290 nan 0.000 0.449 2 D N 3.878 124.309 120.400 0.051 0.000 1.944 2 D HA -0.153 4.487 4.640 0.000 0.000 0.262 2 D C 0.524 176.903 176.300 0.131 0.000 1.127 2 D CA 0.921 54.978 54.000 0.095 0.000 0.957 2 D CB -0.213 40.661 40.800 0.123 0.000 1.227 2 D HN 0.720 nan 8.370 nan 0.000 0.483 3 Y N -1.269 119.055 120.300 0.041 0.000 2.447 3 Y HA 0.096 4.646 4.550 0.000 0.000 0.286 3 Y C 2.504 178.449 175.900 0.074 0.000 1.153 3 Y CA 0.605 58.736 58.100 0.051 0.000 1.241 3 Y CB -0.285 38.188 38.460 0.023 0.000 1.284 3 Y HN 0.184 nan 8.280 nan 0.000 0.520 4 Q N 1.204 121.112 119.800 0.181 0.000 2.152 4 Q HA -0.279 4.062 4.340 0.000 0.000 0.206 4 Q C 1.830 177.803 176.000 -0.044 0.000 0.985 4 Q CA 2.343 58.184 55.803 0.063 0.000 0.863 4 Q CB -0.075 28.732 28.738 0.115 0.000 0.904 4 Q HN 0.720 nan 8.270 nan 0.000 0.422 5 E N -1.317 118.890 120.200 0.011 0.000 2.075 5 E HA -0.130 4.221 4.350 0.000 0.000 0.190 5 E C 1.880 178.509 176.600 0.048 0.000 0.969 5 E CA 0.254 56.655 56.400 0.002 0.000 0.815 5 E CB -0.171 29.596 29.700 0.111 0.000 0.776 5 E HN 0.354 nan 8.360 nan 0.000 0.457 6 Y N 1.531 121.810 120.300 -0.035 0.000 2.165 6 Y HA -0.277 4.273 4.550 0.001 0.000 0.286 6 Y C 2.323 178.176 175.900 -0.078 0.000 1.155 6 Y CA 1.807 59.886 58.100 -0.033 0.000 1.164 6 Y CB 0.164 38.554 38.460 -0.117 0.000 0.978 6 Y HN 0.074 nan 8.280 nan 0.000 0.513 7 Q N -0.023 119.727 119.800 -0.083 0.000 2.083 7 Q HA -0.206 4.134 4.340 0.000 0.000 0.198 7 Q C 2.285 178.177 176.000 -0.180 0.000 0.969 7 Q CA 1.424 57.115 55.803 -0.186 0.000 0.838 7 Q CB -0.437 28.025 28.738 -0.460 0.000 0.900 7 Q HN 0.628 nan 8.270 nan 0.000 0.436 8 Q N -0.443 119.233 119.800 -0.205 0.000 2.096 8 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 8 Q C 1.854 177.710 176.000 -0.240 0.000 0.982 8 Q CA 1.133 56.797 55.803 -0.233 0.000 0.850 8 Q CB -0.029 28.532 28.738 -0.296 0.000 0.901 8 Q HN 0.252 nan 8.270 nan 0.000 0.422 9 F N 0.149 119.992 119.950 -0.180 0.000 2.102 9 F HA -0.241 4.287 4.527 0.001 0.000 0.298 9 F C 2.156 177.820 175.800 -0.226 0.000 1.105 9 F CA 0.817 58.696 58.000 -0.201 0.000 1.239 9 F CB -0.638 38.206 39.000 -0.260 0.000 0.991 9 F HN 0.150 nan 8.300 nan 0.000 0.474 10 L N 0.044 121.184 121.223 -0.138 0.000 2.083 10 L HA -0.112 4.228 4.340 0.000 0.000 0.209 10 L C 2.404 179.237 176.870 -0.061 0.000 1.083 10 L CA 1.849 56.607 54.840 -0.137 0.000 0.752 10 L CB -1.259 40.703 42.059 -0.163 0.000 0.899 10 L HN 0.083 nan 8.230 nan 0.000 0.433 11 A N -0.673 122.108 122.820 -0.065 0.000 1.877 11 A HA -0.213 4.107 4.320 0.000 0.000 0.216 11 A C 2.414 179.982 177.584 -0.027 0.000 1.186 11 A CA 1.688 53.698 52.037 -0.045 0.000 0.620 11 A CB -0.480 18.485 19.000 -0.057 0.000 0.822 11 A HN 0.442 nan 8.150 nan 0.000 0.443 12 R N -0.427 120.057 120.500 -0.027 0.000 2.081 12 R HA -0.061 4.279 4.340 0.000 0.000 0.235 12 R C 1.999 178.317 176.300 0.030 0.000 1.131 12 R CA 1.672 57.772 56.100 -0.001 0.000 0.960 12 R CB -0.512 29.791 30.300 0.005 0.000 0.856 12 R HN 0.585 nan 8.270 nan 0.000 0.436 13 I N 1.085 121.678 120.570 0.038 0.000 2.226 13 I HA -0.274 3.896 4.170 0.000 0.000 0.245 13 I C 1.711 177.856 176.117 0.046 0.000 1.100 13 I CA 1.053 62.385 61.300 0.053 0.000 1.374 13 I CB -0.403 37.613 38.000 0.028 0.000 1.057 13 I HN 0.185 nan 8.210 nan 0.000 0.413 14 N N 0.579 119.285 118.700 0.011 0.000 2.142 14 N HA -0.138 4.602 4.740 0.000 0.000 0.186 14 N C 1.944 177.455 175.510 0.002 0.000 1.023 14 N CA 2.107 55.155 53.050 -0.004 0.000 0.852 14 N CB -0.476 38.004 38.487 -0.012 0.000 0.998 14 N HN 0.459 nan 8.380 nan 0.000 0.424 15 T N -2.196 112.365 114.554 0.012 0.000 3.088 15 T HA 0.344 4.694 4.350 0.000 0.000 0.259 15 T C 0.808 175.533 174.700 0.041 0.000 1.122 15 T CA -0.053 62.056 62.100 0.014 0.000 1.095 15 T CB -0.081 68.790 68.868 0.006 0.000 0.930 15 T HN 0.166 nan 8.240 nan 0.000 0.508 16 A N 1.653 124.523 122.820 0.083 0.000 2.462 16 A HA 0.587 4.908 4.320 0.000 0.000 0.243 16 A C 0.830 178.558 177.584 0.240 0.000 1.076 16 A CA -0.668 51.458 52.037 0.148 0.000 0.773 16 A CB 0.235 19.332 19.000 0.161 0.000 1.010 16 A HN 0.569 nan 8.150 nan 0.000 0.493 17 R N 0.525 121.159 120.500 0.224 0.000 2.541 17 R HA 0.251 4.591 4.340 0.000 0.000 0.332 17 R C -1.002 175.480 176.300 0.304 0.000 0.951 17 R CA -0.125 56.108 56.100 0.223 0.000 1.136 17 R CB 0.593 30.932 30.300 0.066 0.000 1.449 17 R HN 0.651 nan 8.270 nan 0.000 0.531 18 D N 0.143 120.680 120.400 0.228 0.000 2.481 18 D HA 0.314 4.955 4.640 0.000 0.000 0.244 18 D C 0.425 176.676 176.300 -0.081 0.000 1.057 18 D CA -0.350 53.719 54.000 0.115 0.000 0.848 18 D CB 2.159 42.985 40.800 0.043 0.000 1.388 18 D HN 0.007 nan 8.370 nan 0.000 0.475 19 A N 1.166 123.965 122.820 -0.034 0.000 1.927 19 A HA -0.248 4.072 4.320 0.000 0.000 0.220 19 A C 2.249 179.779 177.584 -0.090 0.000 1.185 19 A CA 2.146 54.130 52.037 -0.089 0.000 0.639 19 A CB -1.008 18.038 19.000 0.078 0.000 0.820 19 A HN 0.823 nan 8.150 nan 0.000 0.451 20 C N -2.133 117.134 119.300 -0.054 0.000 2.457 20 C HA 0.073 4.533 4.460 0.000 0.000 0.278 20 C C 2.370 177.322 174.990 -0.064 0.000 1.309 20 C CA 0.693 59.686 59.018 -0.041 0.000 1.735 20 C CB -1.539 26.189 27.740 -0.020 0.000 1.992 20 C HN 0.312 nan 8.230 nan 0.000 0.493 21 V N 2.440 122.299 119.914 -0.092 0.000 2.343 21 V HA -0.132 3.989 4.120 0.000 0.000 0.247 21 V C 3.259 179.259 176.094 -0.156 0.000 1.051 21 V CA 2.311 64.555 62.300 -0.093 0.000 1.036 21 V CB -1.517 30.267 31.823 -0.064 0.000 0.654 21 V HN 0.688 nan 8.190 nan 0.000 0.451 22 A N -0.017 122.580 122.820 -0.373 0.000 1.908 22 A HA -0.302 4.018 4.320 0.000 0.000 0.218 22 A C 2.243 179.782 177.584 -0.075 0.000 1.181 22 A CA 2.478 54.196 52.037 -0.531 0.000 0.627 22 A CB -0.508 17.533 19.000 -1.600 0.000 0.818 22 A HN 0.462 nan 8.150 nan 0.000 0.445 23 K N -0.203 120.219 120.400 0.038 0.000 2.155 23 K HA -0.094 4.226 4.320 0.000 0.000 0.203 23 K C 1.337 177.955 176.600 0.030 0.000 1.052 23 K CA 1.433 57.761 56.287 0.069 0.000 0.948 23 K CB -0.257 32.224 32.500 -0.032 0.000 0.728 23 K HN 0.384 nan 8.250 nan 0.000 0.448 24 D N 0.140 120.546 120.400 0.010 0.000 2.178 24 D HA -0.119 4.522 4.640 0.000 0.000 0.201 24 D C 1.705 178.047 176.300 0.071 0.000 0.980 24 D CA 0.998 55.015 54.000 0.028 0.000 0.842 24 D CB 0.005 40.814 40.800 0.015 0.000 0.948 24 D HN 0.253 nan 8.370 nan 0.000 0.472 25 I N 0.451 121.063 120.570 0.070 0.000 2.202 25 I HA -0.230 3.940 4.170 0.000 0.000 0.242 25 I C 2.114 178.304 176.117 0.123 0.000 1.091 25 I CA 0.947 62.328 61.300 0.136 0.000 1.368 25 I CB -0.138 37.919 38.000 0.094 0.000 1.058 25 I HN -0.109 nan 8.210 nan 0.000 0.410 26 D N 0.776 121.239 120.400 0.104 0.000 2.116 26 D HA -0.162 4.478 4.640 0.000 0.000 0.193 26 D C 2.208 178.548 176.300 0.067 0.000 0.998 26 D CA 1.305 55.370 54.000 0.109 0.000 0.836 26 D CB -0.014 40.877 40.800 0.150 0.000 0.951 26 D HN 0.063 nan 8.370 nan 0.000 0.449 27 V N 0.773 120.724 119.914 0.061 0.000 2.307 27 V HA -0.201 3.920 4.120 0.000 0.000 0.245 27 V C 1.952 178.094 176.094 0.079 0.000 1.045 27 V CA 1.961 64.289 62.300 0.046 0.000 1.024 27 V CB -0.479 31.362 31.823 0.031 0.000 0.651 27 V HN 0.163 nan 8.190 nan 0.000 0.449 28 D N -0.049 120.436 120.400 0.142 0.000 2.144 28 D HA -0.132 4.509 4.640 0.000 0.000 0.199 28 D C 2.132 178.589 176.300 0.260 0.000 0.984 28 D CA 1.046 55.196 54.000 0.250 0.000 0.834 28 D CB -0.254 40.760 40.800 0.357 0.000 0.955 28 D HN 0.323 nan 8.370 nan 0.000 0.465 29 L N 0.185 121.440 121.223 0.053 0.000 2.042 29 L HA -0.167 4.174 4.340 0.000 0.000 0.210 29 L C 2.475 179.332 176.870 -0.022 0.000 1.076 29 L CA 0.777 55.508 54.840 -0.182 0.000 0.749 29 L CB -0.211 41.720 42.059 -0.213 0.000 0.893 29 L HN 0.074 nan 8.230 nan 0.000 0.432 30 L N -1.433 119.784 121.223 -0.011 0.000 2.109 30 L HA -0.203 4.137 4.340 0.000 0.000 0.207 30 L C 2.588 179.450 176.870 -0.013 0.000 1.086 30 L CA 1.100 55.909 54.840 -0.053 0.000 0.760 30 L CB -0.306 41.728 42.059 -0.042 0.000 0.910 30 L HN 0.313 nan 8.230 nan 0.000 0.437 31 M N -0.562 119.070 119.600 0.054 0.000 2.117 31 M HA -0.177 4.303 4.480 0.000 0.000 0.262 31 M C 2.515 178.935 176.300 0.200 0.000 1.065 31 M CA 1.848 57.206 55.300 0.097 0.000 1.114 31 M CB -0.460 32.200 32.600 0.101 0.000 1.361 31 M HN 0.301 nan 8.290 nan 0.000 0.408 32 A N 0.186 123.153 122.820 0.245 0.000 1.933 32 A HA -0.193 4.127 4.320 0.000 0.000 0.218 32 A C 2.158 179.865 177.584 0.205 0.000 1.175 32 A CA 1.785 54.039 52.037 0.361 0.000 0.628 32 A CB -0.701 18.672 19.000 0.622 0.000 0.814 32 A HN 0.468 nan 8.150 nan 0.000 0.444 33 R N -1.281 119.082 120.500 -0.229 0.000 2.075 33 R HA -0.172 4.168 4.340 0.000 0.000 0.232 33 R C 2.309 178.566 176.300 -0.072 0.000 1.126 33 R CA 1.522 57.191 56.100 -0.718 0.000 0.963 33 R CB -0.505 29.171 30.300 -1.040 0.000 0.858 33 R HN 0.787 nan 8.270 nan 0.000 0.435 34 H N 0.530 119.567 119.070 -0.055 0.000 2.353 34 H HA -0.120 4.436 4.556 0.001 0.000 0.300 34 H C 0.911 176.385 175.328 0.244 0.000 1.090 34 H CA 2.007 58.130 56.048 0.124 0.000 1.327 34 H CB 0.021 29.856 29.762 0.121 0.000 1.383 34 H HN 0.248 nan 8.280 nan 0.000 0.508 35 D N -0.109 120.532 120.400 0.402 0.000 2.178 35 D HA -0.145 4.495 4.640 0.000 0.000 0.202 35 D C 2.040 178.453 176.300 0.189 0.000 0.974 35 D CA 0.892 55.100 54.000 0.348 0.000 0.841 35 D CB -0.691 40.344 40.800 0.392 0.000 0.953 35 D HN 0.463 nan 8.370 nan 0.000 0.478 36 Y N 0.597 120.983 120.300 0.144 0.000 2.163 36 Y HA -0.203 4.347 4.550 0.001 0.000 0.288 36 Y C 2.056 178.032 175.900 0.127 0.000 1.136 36 Y CA 1.070 59.263 58.100 0.155 0.000 1.147 36 Y CB -0.634 38.027 38.460 0.335 0.000 0.987 36 Y HN -0.072 nan 8.280 nan 0.000 0.509 37 F N 0.923 120.805 119.950 -0.113 0.000 2.095 37 F HA -0.038 4.489 4.527 0.000 0.000 0.298 37 F C 2.337 177.875 175.800 -0.437 0.000 1.104 37 F CA 1.792 59.638 58.000 -0.258 0.000 1.232 37 F CB -1.062 37.911 39.000 -0.046 0.000 0.987 37 F HN 0.078 nan 8.300 nan 0.000 0.475 38 G N 0.495 108.847 108.800 -0.746 0.000 2.476 38 G HA2 -0.288 3.673 3.960 0.000 0.000 0.218 38 G HA3 -0.288 3.673 3.960 0.000 0.000 0.218 38 G C 1.913 176.428 174.900 -0.641 0.000 1.164 38 G CA 0.922 45.270 45.100 -1.254 0.000 0.768 38 G HN 0.363 nan 8.290 nan 0.000 0.560 39 R N 0.048 120.264 120.500 -0.474 0.000 2.073 39 R HA -0.045 4.295 4.340 0.000 0.000 0.234 39 R C 2.538 178.621 176.300 -0.362 0.000 1.134 39 R CA 1.316 57.127 56.100 -0.482 0.000 0.952 39 R CB -0.214 29.799 30.300 -0.479 0.000 0.850 39 R HN 0.292 nan 8.270 nan 0.000 0.433 40 E N 0.788 120.726 120.200 -0.436 0.000 2.106 40 E HA -0.159 4.191 4.350 0.000 0.000 0.192 40 E C 2.011 178.412 176.600 -0.331 0.000 0.984 40 E CA 0.684 56.865 56.400 -0.365 0.000 0.806 40 E CB -0.224 29.201 29.700 -0.457 0.000 0.750 40 E HN 0.153 nan 8.360 nan 0.000 0.458 41 L N 0.714 121.633 121.223 -0.507 0.000 2.046 41 L HA -0.134 4.206 4.340 0.000 0.000 0.208 41 L C 2.264 178.961 176.870 -0.289 0.000 1.077 41 L CA 1.609 56.168 54.840 -0.467 0.000 0.747 41 L CB -0.672 40.873 42.059 -0.858 0.000 0.896 41 L HN 0.058 nan 8.230 nan 0.000 0.432 42 C N -0.242 118.901 119.300 -0.261 0.000 2.446 42 C HA -0.123 4.337 4.460 0.000 0.000 0.277 42 C C 2.663 177.601 174.990 -0.087 0.000 1.275 42 C CA 0.880 59.830 59.018 -0.113 0.000 1.727 42 C CB -0.844 26.905 27.740 0.015 0.000 2.010 42 C HN 0.531 nan 8.230 nan 0.000 0.486 43 K N 0.868 121.204 120.400 -0.106 0.000 2.063 43 K HA -0.150 4.170 4.320 0.000 0.000 0.208 43 K C 2.168 178.730 176.600 -0.064 0.000 1.048 43 K CA 1.834 58.076 56.287 -0.075 0.000 0.928 43 K CB -0.272 32.178 32.500 -0.083 0.000 0.713 43 K HN 0.397 nan 8.250 nan 0.000 0.442 44 S N 1.213 116.861 115.700 -0.087 0.000 2.383 44 S HA -0.038 4.432 4.470 0.000 0.000 0.227 44 S C 1.770 176.343 174.600 -0.044 0.000 1.026 44 S CA 0.949 59.112 58.200 -0.061 0.000 0.981 44 S CB -0.089 63.069 63.200 -0.069 0.000 0.818 44 S HN 0.203 nan 8.310 nan 0.000 0.472 45 L N 1.284 122.457 121.223 -0.084 0.000 2.554 45 L HA 0.143 4.483 4.340 0.000 0.000 0.226 45 L C -0.064 176.814 176.870 0.013 0.000 1.137 45 L CA -0.017 54.765 54.840 -0.096 0.000 0.863 45 L CB -0.552 41.337 42.059 -0.284 0.000 0.985 45 L HN 0.239 nan 8.230 nan 0.000 0.451 46 N N 1.521 120.220 118.700 -0.001 0.000 2.738 46 N HA -0.185 4.555 4.740 0.000 0.000 0.249 46 N C -0.421 175.103 175.510 0.024 0.000 1.047 46 N CA 1.179 54.239 53.050 0.016 0.000 0.707 46 N CB -1.498 37.009 38.487 0.034 0.000 0.937 46 N HN 0.541 nan 8.380 nan 0.000 0.545 47 I N -3.541 117.032 120.570 0.005 0.000 2.846 47 I HA 0.477 4.647 4.170 0.000 0.000 0.307 47 I C 0.558 176.683 176.117 0.014 0.000 1.053 47 I CA -1.089 60.216 61.300 0.008 0.000 1.050 47 I CB 2.006 40.005 38.000 -0.002 0.000 1.239 47 I HN -0.082 nan 8.210 nan 0.000 0.439 48 E N 2.404 122.605 120.200 0.001 0.000 2.414 48 E HA -0.016 4.334 4.350 0.000 0.000 0.263 48 E C -1.621 175.010 176.600 0.052 0.000 1.000 48 E CA -0.205 56.208 56.400 0.022 0.000 0.914 48 E CB 0.614 30.302 29.700 -0.019 0.000 0.948 48 E HN 0.590 nan 8.360 nan 0.000 0.444 49 Y N 5.077 125.369 120.300 -0.013 0.000 2.365 49 Y HA 0.244 4.794 4.550 0.000 0.000 0.340 49 Y C -0.403 175.518 175.900 0.036 0.000 1.016 49 Y CA -0.416 57.697 58.100 0.021 0.000 1.196 49 Y CB 0.523 38.988 38.460 0.009 0.000 1.167 49 Y HN 0.433 nan 8.280 nan 0.000 0.509 50 R N 4.307 124.565 120.500 -0.402 0.000 2.643 50 R HA 0.375 4.715 4.340 0.000 0.000 0.272 50 R C -0.858 175.250 176.300 -0.319 0.000 0.995 50 R CA -0.981 54.967 56.100 -0.253 0.000 1.032 50 R CB 0.900 31.107 30.300 -0.156 0.000 1.126 50 R HN 0.706 nan 8.270 nan 0.000 0.505 51 N N 2.670 121.317 118.700 -0.089 0.000 2.800 51 N HA 0.063 4.803 4.740 0.000 0.000 0.240 51 N C -1.306 174.210 175.510 0.010 0.000 1.096 51 N CA -0.093 52.954 53.050 -0.006 0.000 0.877 51 N CB 1.004 39.539 38.487 0.079 0.000 1.138 51 N HN 0.558 nan 8.380 nan 0.000 0.509 52 D N 0.383 120.781 120.400 -0.003 0.000 2.705 52 D HA -0.131 4.510 4.640 0.000 0.000 0.240 52 D C -0.371 175.938 176.300 0.014 0.000 1.137 52 D CA 0.679 54.687 54.000 0.013 0.000 0.677 52 D CB -0.933 39.887 40.800 0.034 0.000 1.049 52 D HN 0.158 nan 8.370 nan 0.000 0.427 53 V N 1.807 121.728 119.914 0.012 0.000 2.408 53 V HA 0.274 4.394 4.120 0.000 0.000 0.267 53 V C -1.284 174.796 176.094 -0.023 0.000 1.047 53 V CA -1.046 61.265 62.300 0.018 0.000 0.937 53 V CB 1.299 33.173 31.823 0.084 0.000 0.999 53 V HN 0.081 nan 8.190 nan 0.000 0.472 54 P HA 0.131 nan 4.420 nan 0.000 0.274 54 P C 0.726 178.001 177.300 -0.041 0.000 1.231 54 P CA -0.347 62.757 63.100 0.006 0.000 0.790 54 P CB 1.075 32.807 31.700 0.054 0.000 0.951 55 F N 1.742 121.615 119.950 -0.128 0.000 2.161 55 F HA -0.212 4.315 4.527 0.000 0.000 0.300 55 F C 2.341 178.040 175.800 -0.170 0.000 1.089 55 F CA 1.279 59.166 58.000 -0.187 0.000 1.282 55 F CB -0.366 38.528 39.000 -0.177 0.000 1.010 55 F HN 0.174 nan 8.300 nan 0.000 0.485 56 I N 0.247 120.883 120.570 0.111 0.000 2.208 56 I HA -0.340 3.830 4.170 0.000 0.000 0.245 56 I C 1.901 177.977 176.117 -0.069 0.000 1.097 56 I CA 1.936 63.258 61.300 0.037 0.000 1.363 56 I CB -0.469 37.548 38.000 0.028 0.000 1.051 56 I HN 0.026 nan 8.210 nan 0.000 0.413 57 D N 0.479 120.824 120.400 -0.092 0.000 2.178 57 D HA -0.138 4.503 4.640 0.000 0.000 0.201 57 D C 2.276 178.432 176.300 -0.240 0.000 0.980 57 D CA 1.359 55.289 54.000 -0.116 0.000 0.842 57 D CB -0.196 40.566 40.800 -0.063 0.000 0.948 57 D HN 0.443 nan 8.370 nan 0.000 0.472 58 I N 0.464 120.759 120.570 -0.458 0.000 2.286 58 I HA -0.241 3.929 4.170 0.000 0.000 0.248 58 I C 2.267 178.044 176.117 -0.567 0.000 1.115 58 I CA 0.778 61.577 61.300 -0.835 0.000 1.392 58 I CB -0.152 37.042 38.000 -1.343 0.000 1.065 58 I HN -0.022 nan 8.210 nan 0.000 0.418 59 I N 0.041 120.379 120.570 -0.386 0.000 2.202 59 I HA -0.268 3.902 4.170 0.000 0.000 0.242 59 I C 2.210 178.220 176.117 -0.178 0.000 1.091 59 I CA 1.077 62.234 61.300 -0.238 0.000 1.368 59 I CB -0.190 37.749 38.000 -0.102 0.000 1.058 59 I HN 0.150 nan 8.210 nan 0.000 0.410 60 L N 0.228 121.370 121.223 -0.135 0.000 2.265 60 L HA -0.225 4.115 4.340 0.000 0.000 0.215 60 L C 2.111 178.935 176.870 -0.077 0.000 1.117 60 L CA 1.662 56.450 54.840 -0.087 0.000 0.782 60 L CB -1.092 40.931 42.059 -0.059 0.000 0.914 60 L HN 0.333 nan 8.230 nan 0.000 0.441 61 D N -0.052 120.289 120.400 -0.099 0.000 2.194 61 D HA -0.096 4.544 4.640 0.000 0.000 0.204 61 D C 1.902 178.174 176.300 -0.047 0.000 0.964 61 D CA 1.150 55.128 54.000 -0.036 0.000 0.846 61 D CB 0.562 41.380 40.800 0.031 0.000 0.962 61 D HN 0.500 nan 8.370 nan 0.000 0.490 62 I N -3.908 116.569 120.570 -0.156 0.000 4.227 62 I HA 0.363 4.533 4.170 0.000 0.000 0.334 62 I C -0.034 175.931 176.117 -0.253 0.000 1.341 62 I CA -0.271 60.867 61.300 -0.270 0.000 1.123 62 I CB 0.707 38.297 38.000 -0.684 0.000 1.097 62 I HN -0.300 nan 8.210 nan 0.000 0.399 63 R N 1.627 122.028 120.500 -0.165 0.000 2.928 63 R HA 0.306 4.646 4.340 0.000 0.000 0.248 63 R C -2.499 173.762 176.300 -0.066 0.000 1.796 63 R CA -1.009 55.032 56.100 -0.100 0.000 1.477 63 R CB 1.055 31.290 30.300 -0.108 0.000 1.484 63 R HN 0.051 nan 8.270 nan 0.000 0.623 64 P HA -0.010 nan 4.420 nan 0.000 0.251 64 P C 1.102 178.389 177.300 -0.021 0.000 1.223 64 P CA 0.220 63.302 63.100 -0.030 0.000 0.796 64 P CB 0.457 32.148 31.700 -0.015 0.000 1.068 65 E N 0.436 120.625 120.200 -0.018 0.000 2.268 65 E HA -0.049 4.301 4.350 0.000 0.000 0.195 65 E C 0.461 177.050 176.600 -0.019 0.000 0.995 65 E CA 0.520 56.911 56.400 -0.014 0.000 0.836 65 E CB -1.008 28.686 29.700 -0.009 0.000 0.763 65 E HN 0.002 nan 8.360 nan 0.000 0.491 66 V N 3.150 123.047 119.914 -0.027 0.000 2.752 66 V HA -0.114 4.006 4.120 0.000 0.000 0.306 66 V C 0.459 176.538 176.094 -0.025 0.000 1.099 66 V CA 0.751 63.034 62.300 -0.028 0.000 1.240 66 V CB 0.484 32.285 31.823 -0.038 0.000 0.887 66 V HN 0.226 nan 8.190 nan 0.000 0.499 67 D N 7.532 127.919 120.400 -0.022 0.000 2.316 67 D HA 0.216 4.856 4.640 0.000 0.000 0.245 67 D C -1.259 175.027 176.300 -0.023 0.000 1.171 67 D CA -2.060 51.928 54.000 -0.020 0.000 0.856 67 D CB 1.903 42.692 40.800 -0.018 0.000 1.090 67 D HN 0.285 nan 8.370 nan 0.000 0.476 68 P HA -0.045 nan 4.420 nan 0.000 0.229 68 P C 1.551 178.836 177.300 -0.026 0.000 1.160 68 P CA 0.405 63.491 63.100 -0.024 0.000 0.777 68 P CB 0.441 32.127 31.700 -0.023 0.000 0.814 69 L N -1.192 120.016 121.223 -0.024 0.000 2.376 69 L HA -0.012 4.328 4.340 0.000 0.000 0.219 69 L C 1.979 178.832 176.870 -0.028 0.000 1.133 69 L CA 1.235 56.060 54.840 -0.026 0.000 0.816 69 L CB -0.815 41.231 42.059 -0.021 0.000 0.933 69 L HN 0.012 nan 8.230 nan 0.000 0.449 70 T N -1.332 113.205 114.554 -0.027 0.000 3.028 70 T HA 0.188 4.539 4.350 0.000 0.000 0.250 70 T C 0.594 175.275 174.700 -0.031 0.000 0.979 70 T CA -0.406 61.678 62.100 -0.028 0.000 1.004 70 T CB 0.453 69.306 68.868 -0.025 0.000 1.120 70 T HN -0.073 nan 8.240 nan 0.000 0.482 71 I N 3.440 123.992 120.570 -0.030 0.000 2.919 71 I HA -0.003 4.168 4.170 0.000 0.000 0.303 71 I C -0.052 176.043 176.117 -0.037 0.000 1.221 71 I CA -0.376 60.906 61.300 -0.030 0.000 1.444 71 I CB 0.332 38.317 38.000 -0.024 0.000 1.331 71 I HN 0.015 nan 8.210 nan 0.000 0.572 72 D N 7.568 127.942 120.400 -0.043 0.000 2.422 72 D HA 0.516 5.157 4.640 0.000 0.000 0.227 72 D C -0.861 175.397 176.300 -0.070 0.000 1.190 72 D CA 0.039 54.005 54.000 -0.056 0.000 0.905 72 D CB 0.326 41.093 40.800 -0.056 0.000 1.034 72 D HN 0.657 nan 8.370 nan 0.000 0.507 73 A N 4.378 127.154 122.820 -0.073 0.000 2.454 73 A HA 0.752 5.072 4.320 0.000 0.000 0.302 73 A C -2.545 174.955 177.584 -0.140 0.000 1.079 73 A CA -1.161 50.817 52.037 -0.098 0.000 0.731 73 A CB 1.442 20.438 19.000 -0.008 0.000 1.299 73 A HN 0.391 nan 8.150 nan 0.000 0.413 74 P HA 0.251 nan 4.420 nan 0.000 0.274 74 P C -1.030 176.210 177.300 -0.100 0.000 1.246 74 P CA 0.063 63.001 63.100 -0.271 0.000 0.795 74 P CB 0.488 31.869 31.700 -0.531 0.000 1.006 75 H N 1.638 120.618 119.070 -0.151 0.000 2.556 75 H HA 0.477 5.033 4.556 0.000 0.000 0.240 75 H C -0.252 175.036 175.328 -0.066 0.000 1.543 75 H CA -0.752 55.250 56.048 -0.076 0.000 1.287 75 H CB -1.354 28.378 29.762 -0.051 0.000 1.529 75 H HN 0.280 nan 8.280 nan 0.000 0.553 76 I N -0.623 119.887 120.570 -0.101 0.000 2.828 76 I HA 0.597 4.767 4.170 0.000 0.000 0.302 76 I C -0.978 175.090 176.117 -0.081 0.000 1.101 76 I CA -0.903 60.304 61.300 -0.155 0.000 1.031 76 I CB 2.767 40.612 38.000 -0.259 0.000 1.231 76 I HN 0.060 nan 8.210 nan 0.000 0.427 77 T N 4.178 118.680 114.554 -0.087 0.000 3.064 77 T HA 0.451 4.801 4.350 0.000 0.000 0.367 77 T C -2.478 172.208 174.700 -0.024 0.000 1.202 77 T CA -0.881 61.193 62.100 -0.044 0.000 1.133 77 T CB 0.670 69.522 68.868 -0.026 0.000 1.074 77 T HN 0.517 nan 8.240 nan 0.000 0.519 78 P HA 0.368 nan 4.420 nan 0.000 0.276 78 P C 0.402 177.677 177.300 -0.041 0.000 1.244 78 P CA -0.441 62.645 63.100 -0.022 0.000 0.801 78 P CB 1.078 32.711 31.700 -0.112 0.000 1.006 79 D N -0.299 120.039 120.400 -0.102 0.000 2.149 79 D HA -0.102 4.538 4.640 0.000 0.000 0.198 79 D C 0.720 176.820 176.300 -0.333 0.000 0.990 79 D CA 1.793 55.600 54.000 -0.321 0.000 0.839 79 D CB 0.094 40.394 40.800 -0.833 0.000 0.948 79 D HN 0.358 nan 8.370 nan 0.000 0.460 80 N N -1.893 116.668 118.700 -0.231 0.000 3.116 80 N HA 0.196 4.937 4.740 0.000 0.000 0.244 80 N C -1.846 173.700 175.510 0.060 0.000 1.485 80 N CA -0.591 52.388 53.050 -0.117 0.000 0.884 80 N CB 1.397 39.789 38.487 -0.157 0.000 1.415 80 N HN -0.017 nan 8.380 nan 0.000 0.524 81 Y N -0.891 119.377 120.300 -0.053 0.000 2.558 81 Y HA 0.714 5.264 4.550 0.000 0.000 0.333 81 Y C -1.917 174.042 175.900 0.098 0.000 1.125 81 Y CA -0.998 57.108 58.100 0.010 0.000 1.039 81 Y CB 1.021 39.435 38.460 -0.076 0.000 1.331 81 Y HN 0.324 nan 8.280 nan 0.000 0.456 82 L N 3.695 125.094 121.223 0.292 0.000 2.386 82 L HA 0.460 4.800 4.340 0.000 0.000 0.271 82 L C -1.630 175.544 176.870 0.507 0.000 0.993 82 L CA -1.097 53.919 54.840 0.294 0.000 0.819 82 L CB 2.384 44.627 42.059 0.307 0.000 1.294 82 L HN 0.784 nan 8.230 nan 0.000 0.414 83 Y N 4.742 125.206 120.300 0.273 0.000 2.345 83 Y HA 0.674 5.224 4.550 0.001 0.000 0.331 83 Y C -0.967 175.049 175.900 0.194 0.000 0.959 83 Y CA -0.927 57.315 58.100 0.236 0.000 1.204 83 Y CB 0.857 39.427 38.460 0.183 0.000 1.135 83 Y HN 0.327 nan 8.280 nan 0.000 0.477 84 I N 5.693 126.231 120.570 -0.055 0.000 2.548 84 I HA 0.193 4.363 4.170 0.000 0.000 0.287 84 I C -0.464 175.572 176.117 -0.134 0.000 1.103 84 I CA -1.129 60.136 61.300 -0.060 0.000 1.049 84 I CB 1.860 39.926 38.000 0.110 0.000 1.232 84 I HN 0.696 nan 8.210 nan 0.000 0.429 85 N N 3.818 122.396 118.700 -0.204 0.000 2.714 85 N HA -0.264 4.476 4.740 0.000 0.000 0.253 85 N C 0.301 175.708 175.510 -0.171 0.000 1.024 85 N CA 0.756 53.717 53.050 -0.147 0.000 0.726 85 N CB -0.990 37.466 38.487 -0.052 0.000 0.908 85 N HN 0.815 nan 8.380 nan 0.000 0.542 86 N N -1.928 116.549 118.700 -0.372 0.000 2.693 86 N HA -0.198 4.542 4.740 0.000 0.000 0.249 86 N C -1.478 174.031 175.510 -0.001 0.000 1.119 86 N CA 1.349 54.291 53.050 -0.180 0.000 0.717 86 N CB -0.443 38.043 38.487 -0.001 0.000 1.071 86 N HN 0.274 nan 8.380 nan 0.000 0.555 87 V N 0.810 120.692 119.914 -0.053 0.000 2.487 87 V HA 0.494 4.614 4.120 0.000 0.000 0.298 87 V C -0.017 176.103 176.094 0.043 0.000 1.028 87 V CA -0.936 61.333 62.300 -0.052 0.000 0.860 87 V CB 1.690 33.392 31.823 -0.201 0.000 0.991 87 V HN 0.181 nan 8.190 nan 0.000 0.427 88 L N 6.274 127.540 121.223 0.072 0.000 2.255 88 L HA 0.527 4.868 4.340 0.000 0.000 0.289 88 L C -1.010 175.844 176.870 -0.027 0.000 1.046 88 L CA 0.082 55.021 54.840 0.164 0.000 0.816 88 L CB 0.304 42.423 42.059 0.100 0.000 1.197 88 L HN 0.537 nan 8.230 nan 0.000 0.427 89 Y N 5.812 126.265 120.300 0.255 0.000 2.326 89 Y HA 0.468 5.018 4.550 0.000 0.000 0.337 89 Y C 0.144 176.153 175.900 0.182 0.000 1.023 89 Y CA -0.725 57.516 58.100 0.235 0.000 1.143 89 Y CB 1.024 39.681 38.460 0.327 0.000 1.183 89 Y HN 0.328 nan 8.280 nan 0.000 0.485 90 I N 5.700 126.419 120.570 0.249 0.000 2.336 90 I HA 0.327 4.497 4.170 0.000 0.000 0.292 90 I C -0.184 176.024 176.117 0.152 0.000 0.991 90 I CA -0.860 60.542 61.300 0.171 0.000 1.227 90 I CB 0.970 39.050 38.000 0.134 0.000 1.366 90 I HN 0.557 nan 8.210 nan 0.000 0.466 91 I N 5.111 125.731 120.570 0.082 0.000 2.433 91 I HA 0.291 4.461 4.170 0.000 0.000 0.292 91 I C -0.583 175.493 176.117 -0.068 0.000 1.001 91 I CA -0.522 60.766 61.300 -0.020 0.000 1.119 91 I CB 2.272 40.217 38.000 -0.092 0.000 1.289 91 I HN 0.484 nan 8.210 nan 0.000 0.438 92 D N 4.682 125.065 120.400 -0.029 0.000 2.505 92 D HA 0.410 5.050 4.640 0.000 0.000 0.249 92 D C -1.317 174.989 176.300 0.010 0.000 1.082 92 D CA -0.304 53.662 54.000 -0.057 0.000 0.839 92 D CB 1.128 41.963 40.800 0.059 0.000 1.317 92 D HN 0.129 nan 8.370 nan 0.000 0.497 93 Y N 2.220 122.581 120.300 0.101 0.000 2.299 93 Y HA 0.510 5.060 4.550 0.000 0.000 0.326 93 Y C 0.473 176.506 175.900 0.223 0.000 1.164 93 Y CA -0.592 57.566 58.100 0.097 0.000 1.234 93 Y CB 0.869 39.220 38.460 -0.182 0.000 1.219 93 Y HN 0.042 nan 8.280 nan 0.000 0.497 94 K N 1.761 122.403 120.400 0.403 0.000 2.464 94 K HA 0.603 4.923 4.320 0.000 0.000 0.253 94 K C -1.674 174.989 176.600 0.105 0.000 0.933 94 K CA -0.875 55.570 56.287 0.263 0.000 0.801 94 K CB 2.908 35.498 32.500 0.151 0.000 1.271 94 K HN 0.405 nan 8.250 nan 0.000 0.430 95 V N 1.419 121.343 119.914 0.017 0.000 2.349 95 V HA 0.509 4.629 4.120 0.000 0.000 0.284 95 V C -0.402 175.603 176.094 -0.148 0.000 1.014 95 V CA -0.506 61.666 62.300 -0.213 0.000 0.826 95 V CB 1.262 32.851 31.823 -0.391 0.000 1.009 95 V HN 0.793 nan 8.190 nan 0.000 0.431 96 S N 2.677 118.309 115.700 -0.113 0.000 2.558 96 S HA 0.338 4.808 4.470 0.000 0.000 0.277 96 S C 0.436 175.013 174.600 -0.038 0.000 1.143 96 S CA 0.058 58.217 58.200 -0.068 0.000 0.865 96 S CB 2.116 65.297 63.200 -0.033 0.000 1.102 96 S HN 1.005 nan 8.310 nan 0.000 0.454 97 V N 1.730 121.625 119.914 -0.033 0.000 3.305 97 V HA 0.334 4.455 4.120 0.000 0.000 0.269 97 V C 0.667 176.752 176.094 -0.015 0.000 1.157 97 V CA 1.277 63.570 62.300 -0.012 0.000 1.157 97 V CB -1.016 30.799 31.823 -0.013 0.000 0.772 97 V HN 0.889 nan 8.190 nan 0.000 0.498 98 S N 0.612 116.299 115.700 -0.022 0.000 2.661 98 S HA 0.463 4.933 4.470 0.000 0.000 0.285 98 S C 0.344 174.927 174.600 -0.028 0.000 1.138 98 S CA -0.148 58.034 58.200 -0.031 0.000 0.855 98 S CB 1.686 64.867 63.200 -0.031 0.000 1.136 98 S HN 0.449 nan 8.310 nan 0.000 0.484 99 N N 0.120 118.797 118.700 -0.040 0.000 2.336 99 N HA 0.072 4.812 4.740 0.000 0.000 0.189 99 N C 0.694 176.187 175.510 -0.029 0.000 1.113 99 N CA 0.194 53.222 53.050 -0.036 0.000 0.858 99 N CB -0.432 38.019 38.487 -0.059 0.000 0.970 99 N HN 0.776 nan 8.380 nan 0.000 0.471 100 E N 0.659 120.843 120.200 -0.027 0.000 2.058 100 E HA -0.190 4.160 4.350 0.000 0.000 0.194 100 E C 1.693 178.281 176.600 -0.020 0.000 0.997 100 E CA 2.006 58.392 56.400 -0.024 0.000 0.801 100 E CB -0.109 29.576 29.700 -0.024 0.000 0.746 100 E HN 0.598 nan 8.360 nan 0.000 0.450 101 S N 0.607 116.296 115.700 -0.019 0.000 2.402 101 S HA -0.098 4.372 4.470 0.000 0.000 0.229 101 S C 2.135 176.724 174.600 -0.019 0.000 1.021 101 S CA 1.184 59.372 58.200 -0.020 0.000 0.974 101 S CB -0.109 63.082 63.200 -0.016 0.000 0.800 101 S HN 0.021 nan 8.310 nan 0.000 0.484 102 S N 1.504 117.201 115.700 -0.005 0.000 2.383 102 S HA 0.019 4.489 4.470 0.000 0.000 0.227 102 S C 1.941 176.552 174.600 0.018 0.000 1.026 102 S CA 1.088 59.293 58.200 0.008 0.000 0.981 102 S CB -0.552 62.657 63.200 0.016 0.000 0.818 102 S HN 0.427 nan 8.310 nan 0.000 0.472 103 V N 2.395 122.311 119.914 0.004 0.000 2.407 103 V HA -0.159 3.961 4.120 0.000 0.000 0.248 103 V C 2.062 178.184 176.094 0.047 0.000 1.055 103 V CA 1.394 63.708 62.300 0.023 0.000 1.049 103 V CB -0.706 31.111 31.823 -0.009 0.000 0.662 103 V HN 0.458 nan 8.190 nan 0.000 0.455 104 I N 0.032 120.604 120.570 0.004 0.000 2.142 104 I HA -0.249 3.921 4.170 0.000 0.000 0.240 104 I C 2.558 178.641 176.117 -0.057 0.000 1.078 104 I CA 2.052 63.343 61.300 -0.016 0.000 1.343 104 I CB -0.844 37.137 38.000 -0.031 0.000 1.046 104 I HN 0.314 nan 8.210 nan 0.000 0.405 105 T N -0.035 114.447 114.554 -0.120 0.000 2.746 105 T HA -0.245 4.105 4.350 0.000 0.000 0.267 105 T C 1.773 176.291 174.700 -0.303 0.000 1.039 105 T CA 1.488 63.387 62.100 -0.335 0.000 1.142 105 T CB -0.535 68.096 68.868 -0.395 0.000 0.866 105 T HN 0.333 nan 8.240 nan 0.000 0.444 106 Y N 2.416 122.616 120.300 -0.168 0.000 2.097 106 Y HA -0.233 4.318 4.550 0.000 0.000 0.282 106 Y C 2.153 178.081 175.900 0.047 0.000 1.152 106 Y CA 1.790 59.867 58.100 -0.039 0.000 1.136 106 Y CB -0.400 38.044 38.460 -0.027 0.000 0.975 106 Y HN 0.129 nan 8.280 nan 0.000 0.498 107 D N 0.178 120.670 120.400 0.154 0.000 2.104 107 D HA -0.203 4.437 4.640 0.000 0.000 0.194 107 D C 2.097 178.436 176.300 0.065 0.000 0.994 107 D CA 1.604 55.681 54.000 0.128 0.000 0.830 107 D CB -0.396 40.478 40.800 0.123 0.000 0.959 107 D HN 0.395 nan 8.370 nan 0.000 0.452 108 K N -0.286 120.131 120.400 0.028 0.000 1.991 108 K HA -0.189 4.131 4.320 0.000 0.000 0.212 108 K C 2.191 178.871 176.600 0.134 0.000 1.049 108 K CA 1.129 57.448 56.287 0.054 0.000 0.932 108 K CB -0.180 32.337 32.500 0.029 0.000 0.717 108 K HN 0.054 nan 8.250 nan 0.000 0.441 109 Y N -0.245 120.008 120.300 -0.077 0.000 2.181 109 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 109 Y C 2.340 178.150 175.900 -0.149 0.000 1.146 109 Y CA 0.849 58.886 58.100 -0.105 0.000 1.164 109 Y CB -1.186 37.231 38.460 -0.071 0.000 0.982 109 Y HN 0.248 nan 8.280 nan 0.000 0.515 110 Y N 1.144 121.327 120.300 -0.195 0.000 2.114 110 Y HA -0.246 4.305 4.550 0.000 0.000 0.284 110 Y C 2.260 178.079 175.900 -0.136 0.000 1.143 110 Y CA 2.086 60.022 58.100 -0.273 0.000 1.135 110 Y CB -0.428 37.738 38.460 -0.490 0.000 0.980 110 Y HN 0.181 nan 8.280 nan 0.000 0.499 111 E N -0.001 120.165 120.200 -0.057 0.000 2.058 111 E HA -0.227 4.123 4.350 0.000 0.000 0.194 111 E C 2.069 178.563 176.600 -0.176 0.000 0.997 111 E CA 1.692 58.024 56.400 -0.112 0.000 0.801 111 E CB -0.354 29.344 29.700 -0.004 0.000 0.746 111 E HN 0.495 nan 8.360 nan 0.000 0.450 112 L N 0.600 121.734 121.223 -0.148 0.000 2.552 112 L HA -0.026 4.314 4.340 0.000 0.000 0.227 112 L C 2.128 178.818 176.870 -0.300 0.000 1.146 112 L CA 0.998 55.723 54.840 -0.192 0.000 0.858 112 L CB -0.296 41.665 42.059 -0.164 0.000 0.969 112 L HN 0.255 nan 8.230 nan 0.000 0.451 113 T N -5.656 108.707 114.554 -0.318 0.000 3.054 113 T HA 0.124 4.474 4.350 0.000 0.000 0.255 113 T C 1.756 176.284 174.700 -0.286 0.000 1.035 113 T CA -0.426 61.466 62.100 -0.347 0.000 0.941 113 T CB 0.243 68.951 68.868 -0.266 0.000 1.026 113 T HN -0.025 nan 8.240 nan 0.000 0.533 114 R N 2.197 122.508 120.500 -0.316 0.000 2.066 114 R HA 0.059 4.399 4.340 0.000 0.000 0.232 114 R C 2.092 178.284 176.300 -0.179 0.000 1.131 114 R CA 1.585 57.516 56.100 -0.282 0.000 0.955 114 R CB -1.173 28.945 30.300 -0.303 0.000 0.851 114 R HN 0.508 nan 8.270 nan 0.000 0.432 115 D N -0.110 120.191 120.400 -0.165 0.000 2.117 115 D HA -0.109 4.531 4.640 0.000 0.000 0.198 115 D C 1.661 177.895 176.300 -0.110 0.000 0.982 115 D CA 0.622 54.550 54.000 -0.121 0.000 0.828 115 D CB -0.069 40.665 40.800 -0.110 0.000 0.967 115 D HN 0.116 nan 8.370 nan 0.000 0.464 116 I N -0.174 120.312 120.570 -0.139 0.000 2.493 116 I HA -0.133 4.038 4.170 0.000 0.000 0.254 116 I C 2.153 178.232 176.117 -0.063 0.000 1.160 116 I CA 0.840 62.077 61.300 -0.104 0.000 1.445 116 I CB -0.522 37.395 38.000 -0.138 0.000 1.086 116 I HN -0.022 nan 8.210 nan 0.000 0.433 117 S N 0.305 115.959 115.700 -0.076 0.000 2.356 117 S HA -0.212 4.259 4.470 0.000 0.000 0.223 117 S C 1.812 176.391 174.600 -0.035 0.000 1.032 117 S CA 1.889 60.062 58.200 -0.044 0.000 1.005 117 S CB -0.436 62.728 63.200 -0.060 0.000 0.867 117 S HN 0.526 nan 8.310 nan 0.000 0.449 118 D N 0.859 121.230 120.400 -0.048 0.000 2.144 118 D HA -0.068 4.572 4.640 0.000 0.000 0.199 118 D C 2.270 178.554 176.300 -0.027 0.000 0.984 118 D CA 0.942 54.922 54.000 -0.034 0.000 0.834 118 D CB -0.309 40.467 40.800 -0.040 0.000 0.955 118 D HN 0.455 nan 8.370 nan 0.000 0.465 119 R N 0.063 120.543 120.500 -0.034 0.000 2.075 119 R HA 0.043 4.384 4.340 0.000 0.000 0.232 119 R C 2.429 178.718 176.300 -0.020 0.000 1.126 119 R CA 0.583 56.667 56.100 -0.028 0.000 0.963 119 R CB -0.228 30.052 30.300 -0.035 0.000 0.858 119 R HN 0.203 nan 8.270 nan 0.000 0.435 120 L N 0.271 121.483 121.223 -0.019 0.000 2.492 120 L HA 0.061 4.401 4.340 0.000 0.000 0.223 120 L C 0.631 177.500 176.870 -0.001 0.000 1.132 120 L CA 0.026 54.858 54.840 -0.013 0.000 0.850 120 L CB 0.007 42.055 42.059 -0.019 0.000 0.966 120 L HN 0.076 nan 8.230 nan 0.000 0.454 121 S N 0.806 116.506 115.700 -0.000 0.000 3.524 121 S HA -0.162 4.308 4.470 0.000 0.000 0.377 121 S C -0.080 174.537 174.600 0.028 0.000 0.949 121 S CA 0.402 58.608 58.200 0.010 0.000 1.264 121 S CB -1.138 62.069 63.200 0.011 0.000 0.918 121 S HN 0.302 nan 8.310 nan 0.000 0.517 122 I N 2.390 122.977 120.570 0.028 0.000 2.468 122 I HA 0.342 4.512 4.170 0.000 0.000 0.285 122 I C -2.145 173.992 176.117 0.033 0.000 1.039 122 I CA -2.291 59.041 61.300 0.055 0.000 1.074 122 I CB 2.244 40.285 38.000 0.069 0.000 1.228 122 I HN 0.020 nan 8.210 nan 0.000 0.436 123 P HA 0.217 nan 4.420 nan 0.000 0.269 123 P C -0.744 176.552 177.300 -0.007 0.000 1.209 123 P CA 0.146 63.251 63.100 0.008 0.000 0.776 123 P CB 1.156 32.859 31.700 0.006 0.000 0.876 124 I N 1.813 122.383 120.570 -0.000 0.000 2.382 124 I HA 0.254 4.424 4.170 0.000 0.000 0.286 124 I C 0.409 176.547 176.117 0.034 0.000 1.002 124 I CA -0.701 60.606 61.300 0.011 0.000 1.135 124 I CB 1.605 39.628 38.000 0.038 0.000 1.288 124 I HN 0.278 nan 8.210 nan 0.000 0.448 125 E N 7.148 127.346 120.200 -0.005 0.000 2.156 125 E HA 0.408 4.758 4.350 0.000 0.000 0.279 125 E C -1.007 175.713 176.600 0.200 0.000 0.965 125 E CA -0.513 55.943 56.400 0.095 0.000 0.789 125 E CB 0.926 30.619 29.700 -0.012 0.000 1.098 125 E HN 0.287 nan 8.360 nan 0.000 0.397 126 I N 5.456 126.177 120.570 0.252 0.000 2.315 126 I HA 0.243 4.414 4.170 0.000 0.000 0.291 126 I C -0.570 175.736 176.117 0.315 0.000 1.006 126 I CA -0.797 60.654 61.300 0.252 0.000 1.265 126 I CB 0.953 39.012 38.000 0.098 0.000 1.387 126 I HN 0.319 nan 8.210 nan 0.000 0.475 127 V N 7.171 127.212 119.914 0.211 0.000 2.376 127 V HA 0.405 4.525 4.120 0.000 0.000 0.287 127 V C 0.094 176.220 176.094 0.054 0.000 1.015 127 V CA -0.588 61.758 62.300 0.078 0.000 0.834 127 V CB 2.068 33.774 31.823 -0.196 0.000 1.001 127 V HN 0.350 nan 8.190 nan 0.000 0.428 128 I N 6.088 126.718 120.570 0.100 0.000 2.304 128 I HA 0.428 4.598 4.170 0.000 0.000 0.291 128 I C 0.001 176.165 176.117 0.078 0.000 1.018 128 I CA -0.304 61.051 61.300 0.093 0.000 1.260 128 I CB 1.375 39.441 38.000 0.110 0.000 1.390 128 I HN 0.457 nan 8.210 nan 0.000 0.475 129 I N 6.703 127.337 120.570 0.106 0.000 2.306 129 I HA 0.348 4.518 4.170 0.000 0.000 0.288 129 I C 0.447 176.742 176.117 0.297 0.000 1.036 129 I CA -0.472 60.931 61.300 0.170 0.000 1.221 129 I CB 0.768 38.853 38.000 0.142 0.000 1.385 129 I HN 0.523 nan 8.210 nan 0.000 0.472 130 R N 7.092 127.722 120.500 0.216 0.000 2.514 130 R HA 0.649 4.989 4.340 0.000 0.000 0.301 130 R C -1.286 175.023 176.300 0.016 0.000 0.962 130 R CA -0.605 55.581 56.100 0.144 0.000 0.882 130 R CB 1.849 32.227 30.300 0.130 0.000 1.143 130 R HN 0.664 nan 8.270 nan 0.000 0.452 131 I N 3.322 123.738 120.570 -0.257 0.000 2.404 131 I HA 0.210 4.381 4.170 0.000 0.000 0.293 131 I C -0.850 175.159 176.117 -0.180 0.000 0.992 131 I CA -0.704 60.384 61.300 -0.354 0.000 1.149 131 I CB 1.514 39.032 38.000 -0.804 0.000 1.315 131 I HN 0.699 nan 8.210 nan 0.000 0.446 132 D N 9.592 129.955 120.400 -0.063 0.000 2.316 132 D HA 0.195 4.835 4.640 0.000 0.000 0.245 132 D C -1.858 174.458 176.300 0.026 0.000 1.171 132 D CA -1.910 52.096 54.000 0.010 0.000 0.856 132 D CB 1.758 42.619 40.800 0.101 0.000 1.090 132 D HN 0.326 nan 8.370 nan 0.000 0.476 133 P HA -0.051 nan 4.420 nan 0.000 0.237 133 P C 1.245 178.644 177.300 0.166 0.000 1.178 133 P CA 0.175 63.365 63.100 0.151 0.000 0.766 133 P CB 0.674 32.291 31.700 -0.137 0.000 0.876 134 V N 0.838 120.794 119.914 0.071 0.000 2.436 134 V HA -0.101 4.019 4.120 0.000 0.000 0.240 134 V C 2.818 178.930 176.094 0.029 0.000 1.040 134 V CA 2.201 64.525 62.300 0.040 0.000 1.052 134 V CB -1.318 30.515 31.823 0.017 0.000 0.707 134 V HN 0.251 nan 8.190 nan 0.000 0.469 135 S N 0.014 115.733 115.700 0.031 0.000 2.436 135 S HA -0.111 4.359 4.470 0.000 0.000 0.228 135 S C 1.283 175.885 174.600 0.002 0.000 1.014 135 S CA 0.699 58.910 58.200 0.019 0.000 0.950 135 S CB -0.252 62.970 63.200 0.037 0.000 0.784 135 S HN 0.549 nan 8.310 nan 0.000 0.504 136 R N 0.730 121.237 120.500 0.011 0.000 3.953 136 R HA -0.105 4.235 4.340 0.000 0.000 0.340 136 R C -1.322 174.935 176.300 -0.072 0.000 1.195 136 R CA 1.038 57.127 56.100 -0.018 0.000 0.929 136 R CB -2.332 27.943 30.300 -0.040 0.000 1.402 136 R HN 0.479 nan 8.270 nan 0.000 0.540 137 D N 0.463 120.800 120.400 -0.105 0.000 2.304 137 D HA 0.224 4.864 4.640 0.000 0.000 0.247 137 D C 0.058 176.112 176.300 -0.410 0.000 1.089 137 D CA -0.265 53.603 54.000 -0.220 0.000 0.910 137 D CB 0.842 41.510 40.800 -0.220 0.000 1.199 137 D HN -0.141 nan 8.370 nan 0.000 0.426 138 L N 2.925 123.931 121.223 -0.361 0.000 2.292 138 L HA 0.193 4.533 4.340 0.000 0.000 0.284 138 L C -0.343 176.269 176.870 -0.430 0.000 1.065 138 L CA -0.194 54.484 54.840 -0.270 0.000 0.806 138 L CB 0.602 42.633 42.059 -0.046 0.000 1.175 138 L HN 0.277 nan 8.230 nan 0.000 0.431 139 H N 6.066 125.171 119.070 0.057 0.000 2.727 139 H HA 0.490 5.046 4.556 0.000 0.000 0.330 139 H C -0.758 174.608 175.328 0.064 0.000 0.986 139 H CA -0.398 55.679 56.048 0.048 0.000 1.251 139 H CB 1.520 31.296 29.762 0.022 0.000 1.493 139 H HN 0.438 nan 8.280 nan 0.000 0.515 140 I N 3.294 123.970 120.570 0.177 0.000 2.436 140 I HA 0.064 4.234 4.170 0.000 0.000 0.289 140 I C 1.337 177.523 176.117 0.114 0.000 1.010 140 I CA -0.746 60.635 61.300 0.136 0.000 1.098 140 I CB 1.757 39.854 38.000 0.161 0.000 1.266 140 I HN 0.559 nan 8.210 nan 0.000 0.434 141 N N 3.003 121.748 118.700 0.075 0.000 2.216 141 N HA -0.115 4.625 4.740 0.000 0.000 0.183 141 N C 0.909 176.464 175.510 0.075 0.000 1.017 141 N CA 0.488 53.556 53.050 0.030 0.000 0.861 141 N CB -0.014 38.440 38.487 -0.055 0.000 0.986 141 N HN 0.477 nan 8.380 nan 0.000 0.428 142 S N 1.074 116.858 115.700 0.140 0.000 2.414 142 S HA 0.065 4.535 4.470 0.000 0.000 0.290 142 S C 0.567 175.307 174.600 0.233 0.000 1.160 142 S CA -0.631 57.696 58.200 0.213 0.000 1.069 142 S CB 0.266 63.650 63.200 0.306 0.000 1.012 142 S HN 0.083 nan 8.310 nan 0.000 0.510 143 D N 4.402 124.907 120.400 0.175 0.000 2.123 143 D HA -0.151 4.489 4.640 0.000 0.000 0.196 143 D C 1.886 178.296 176.300 0.183 0.000 0.992 143 D CA 1.068 55.159 54.000 0.152 0.000 0.833 143 D CB 0.001 40.865 40.800 0.107 0.000 0.954 143 D HN 0.637 nan 8.370 nan 0.000 0.455 144 R N -0.335 120.307 120.500 0.236 0.000 2.096 144 R HA -0.144 4.196 4.340 0.000 0.000 0.235 144 R C 2.292 178.770 176.300 0.297 0.000 1.127 144 R CA 0.823 57.088 56.100 0.275 0.000 0.968 144 R CB -0.378 30.133 30.300 0.352 0.000 0.861 144 R HN 0.089 nan 8.270 nan 0.000 0.440 145 F N 1.384 121.450 119.950 0.193 0.000 2.146 145 F HA -0.101 4.426 4.527 0.001 0.000 0.298 145 F C 1.737 177.588 175.800 0.084 0.000 1.096 145 F CA 1.574 59.595 58.000 0.034 0.000 1.275 145 F CB 0.096 39.130 39.000 0.057 0.000 1.008 145 F HN -0.096 nan 8.300 nan 0.000 0.480 146 K N 0.007 120.548 120.400 0.236 0.000 2.288 146 K HA -0.130 4.190 4.320 0.000 0.000 0.201 146 K C 1.862 178.482 176.600 0.034 0.000 1.048 146 K CA 1.278 57.649 56.287 0.140 0.000 0.956 146 K CB -0.169 32.430 32.500 0.166 0.000 0.746 146 K HN 0.409 nan 8.250 nan 0.000 0.461 147 E N 0.880 121.093 120.200 0.021 0.000 2.106 147 E HA -0.148 4.202 4.350 0.000 0.000 0.192 147 E C 1.931 178.458 176.600 -0.122 0.000 0.984 147 E CA 0.825 57.210 56.400 -0.025 0.000 0.806 147 E CB -0.025 29.678 29.700 0.005 0.000 0.750 147 E HN 0.248 nan 8.360 nan 0.000 0.458 148 L N -0.373 120.719 121.223 -0.218 0.000 2.141 148 L HA -0.121 4.219 4.340 0.000 0.000 0.209 148 L C 0.397 176.862 176.870 -0.675 0.000 1.094 148 L CA 0.873 55.438 54.840 -0.458 0.000 0.763 148 L CB 0.113 41.803 42.059 -0.614 0.000 0.908 148 L HN 0.136 nan 8.230 nan 0.000 0.437 149 Y N -0.967 119.127 120.300 -0.343 0.000 2.705 149 Y HA 0.244 4.794 4.550 0.001 0.000 0.355 149 Y C -1.672 174.148 175.900 -0.132 0.000 1.039 149 Y CA -1.819 56.124 58.100 -0.261 0.000 1.233 149 Y CB 0.511 38.745 38.460 -0.377 0.000 1.103 149 Y HN -0.081 nan 8.280 nan 0.000 0.624 150 P HA 0.017 nan 4.420 nan 0.000 0.224 150 P C -0.155 177.166 177.300 0.037 0.000 1.157 150 P CA 0.815 63.925 63.100 0.016 0.000 0.799 150 P CB 0.631 32.323 31.700 -0.015 0.000 0.809 151 T N 0.185 114.762 114.554 0.040 0.000 2.985 151 T HA 0.575 4.925 4.350 0.000 0.000 0.315 151 T C -0.187 174.543 174.700 0.050 0.000 1.001 151 T CA -0.394 61.729 62.100 0.039 0.000 1.016 151 T CB 1.126 70.006 68.868 0.021 0.000 0.993 151 T HN -0.142 nan 8.240 nan 0.000 0.454 152 I N 2.685 123.287 120.570 0.055 0.000 2.404 152 I HA 0.562 4.732 4.170 0.000 0.000 0.293 152 I C -0.576 175.557 176.117 0.027 0.000 0.992 152 I CA -1.209 60.119 61.300 0.048 0.000 1.149 152 I CB 1.933 39.969 38.000 0.059 0.000 1.315 152 I HN 0.325 nan 8.210 nan 0.000 0.446 153 V N 7.218 127.139 119.914 0.012 0.000 2.407 153 V HA 0.352 4.473 4.120 0.000 0.000 0.291 153 V C -0.302 175.786 176.094 -0.009 0.000 1.018 153 V CA -0.614 61.686 62.300 0.001 0.000 0.842 153 V CB 1.963 33.784 31.823 -0.003 0.000 0.996 153 V HN 0.403 nan 8.190 nan 0.000 0.426 154 V N 3.725 123.636 119.914 -0.004 0.000 2.305 154 V HA 0.368 4.488 4.120 0.000 0.000 0.275 154 V C -0.229 175.846 176.094 -0.031 0.000 1.020 154 V CA -0.442 61.851 62.300 -0.011 0.000 0.811 154 V CB 1.428 33.288 31.823 0.061 0.000 1.031 154 V HN 0.807 nan 8.190 nan 0.000 0.439 155 D N 6.009 126.383 120.400 -0.044 0.000 2.524 155 D HA 0.430 5.070 4.640 0.000 0.000 0.222 155 D C -0.224 176.037 176.300 -0.064 0.000 1.142 155 D CA 0.194 54.165 54.000 -0.048 0.000 0.973 155 D CB 0.685 41.466 40.800 -0.033 0.000 1.025 155 D HN 0.663 nan 8.370 nan 0.000 0.519 156 I N -0.460 120.044 120.570 -0.110 0.000 3.174 156 I HA 0.640 4.810 4.170 0.000 0.000 0.313 156 I C -1.031 174.941 176.117 -0.242 0.000 1.155 156 I CA -1.188 60.028 61.300 -0.140 0.000 0.977 156 I CB 2.422 40.305 38.000 -0.195 0.000 1.248 156 I HN -0.013 nan 8.210 nan 0.000 0.453 157 N N 0.293 118.855 118.700 -0.229 0.000 2.647 157 N HA 0.515 5.256 4.740 0.000 0.000 0.266 157 N C -1.309 174.040 175.510 -0.270 0.000 1.373 157 N CA -0.780 52.082 53.050 -0.313 0.000 0.807 157 N CB 1.304 39.736 38.487 -0.091 0.000 1.513 157 N HN 0.568 nan 8.380 nan 0.000 0.505 158 F N -0.213 119.870 119.950 0.221 0.000 2.772 158 F HA 0.438 4.965 4.527 0.000 0.000 0.302 158 F C 1.205 177.196 175.800 0.318 0.000 1.136 158 F CA -0.758 57.454 58.000 0.353 0.000 1.322 158 F CB -0.379 38.760 39.000 0.232 0.000 0.967 158 F HN 0.420 nan 8.300 nan 0.000 0.513 159 N N 0.600 119.465 118.700 0.276 0.000 2.149 159 N HA -0.188 4.552 4.740 0.000 0.000 0.188 159 N C 1.709 177.358 175.510 0.233 0.000 1.019 159 N CA 1.342 54.516 53.050 0.206 0.000 0.857 159 N CB -0.155 38.382 38.487 0.082 0.000 0.997 159 N HN 0.460 nan 8.380 nan 0.000 0.426 160 Q N -0.628 119.241 119.800 0.114 0.000 2.119 160 Q HA -0.023 4.318 4.340 0.000 0.000 0.201 160 Q C 1.704 177.673 176.000 -0.051 0.000 0.972 160 Q CA 1.024 56.841 55.803 0.023 0.000 0.847 160 Q CB -0.195 28.445 28.738 -0.164 0.000 0.903 160 Q HN 0.350 nan 8.270 nan 0.000 0.433 161 F N -0.338 119.698 119.950 0.144 0.000 2.134 161 F HA -0.173 4.354 4.527 0.000 0.000 0.299 161 F C 2.024 177.870 175.800 0.077 0.000 1.097 161 F CA 1.000 59.030 58.000 0.049 0.000 1.264 161 F CB -0.573 38.466 39.000 0.065 0.000 1.001 161 F HN 0.054 nan 8.300 nan 0.000 0.479 162 F N 1.374 121.449 119.950 0.207 0.000 2.126 162 F HA -0.229 4.298 4.527 0.001 0.000 0.299 162 F C 2.090 177.934 175.800 0.073 0.000 1.096 162 F CA 1.739 59.808 58.000 0.115 0.000 1.255 162 F CB -0.435 38.631 39.000 0.110 0.000 0.997 162 F HN -0.125 nan 8.300 nan 0.000 0.479 163 D N 0.714 121.241 120.400 0.210 0.000 2.117 163 D HA -0.158 4.483 4.640 0.000 0.000 0.198 163 D C 2.406 178.683 176.300 -0.038 0.000 0.982 163 D CA 1.576 55.630 54.000 0.091 0.000 0.828 163 D CB -0.559 40.357 40.800 0.193 0.000 0.967 163 D HN 0.349 nan 8.370 nan 0.000 0.464 164 L N 0.617 121.807 121.223 -0.055 0.000 2.083 164 L HA -0.136 4.204 4.340 0.000 0.000 0.209 164 L C 2.469 179.287 176.870 -0.087 0.000 1.083 164 L CA 1.026 55.790 54.840 -0.127 0.000 0.752 164 L CB -0.268 41.635 42.059 -0.260 0.000 0.899 164 L HN -0.028 nan 8.230 nan 0.000 0.433 165 K N -0.420 119.924 120.400 -0.093 0.000 2.103 165 K HA -0.162 4.159 4.320 0.000 0.000 0.204 165 K C 2.193 178.780 176.600 -0.022 0.000 1.052 165 K CA 0.976 57.247 56.287 -0.027 0.000 0.945 165 K CB 0.120 32.577 32.500 -0.072 0.000 0.722 165 K HN 0.309 nan 8.250 nan 0.000 0.443 166 Q N 0.677 120.336 119.800 -0.235 0.000 2.084 166 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 166 Q C 2.296 178.284 176.000 -0.019 0.000 0.978 166 Q CA 1.109 56.810 55.803 -0.170 0.000 0.844 166 Q CB -0.189 28.369 28.738 -0.299 0.000 0.898 166 Q HN 0.366 nan 8.270 nan 0.000 0.426 167 L N 0.283 121.490 121.223 -0.028 0.000 2.013 167 L HA -0.259 4.082 4.340 0.000 0.000 0.212 167 L C 2.462 179.342 176.870 0.017 0.000 1.073 167 L CA 0.904 55.740 54.840 -0.008 0.000 0.753 167 L CB -0.556 41.491 42.059 -0.020 0.000 0.890 167 L HN 0.210 nan 8.230 nan 0.000 0.432 168 L N -1.122 120.132 121.223 0.051 0.000 2.012 168 L HA -0.261 4.079 4.340 0.000 0.000 0.210 168 L C 2.308 179.183 176.870 0.009 0.000 1.073 168 L CA 1.907 56.780 54.840 0.055 0.000 0.748 168 L CB -0.661 41.441 42.059 0.072 0.000 0.891 168 L HN 0.133 nan 8.230 nan 0.000 0.431 169 Y N -0.343 119.960 120.300 0.004 0.000 2.352 169 Y HA -0.172 4.378 4.550 0.001 0.000 0.292 169 Y C 2.552 178.448 175.900 -0.007 0.000 1.136 169 Y CA 1.263 59.392 58.100 0.048 0.000 1.227 169 Y CB -0.095 38.417 38.460 0.087 0.000 0.991 169 Y HN 0.322 nan 8.280 nan 0.000 0.545 170 E N 0.239 120.486 120.200 0.078 0.000 2.110 170 E HA -0.238 4.112 4.350 0.000 0.000 0.193 170 E C 1.995 178.543 176.600 -0.087 0.000 0.988 170 E CA 1.109 57.511 56.400 0.004 0.000 0.804 170 E CB -0.015 29.678 29.700 -0.011 0.000 0.745 170 E HN 0.346 nan 8.360 nan 0.000 0.458 171 K N -0.519 119.785 120.400 -0.160 0.000 2.243 171 K HA -0.023 4.297 4.320 0.000 0.000 0.201 171 K C 0.699 176.894 176.600 -0.676 0.000 1.051 171 K CA 0.700 56.751 56.287 -0.393 0.000 0.970 171 K CB 0.273 32.519 32.500 -0.424 0.000 0.755 171 K HN 0.000 nan 8.250 nan 0.000 0.465 172 F N -1.109 118.619 119.950 -0.369 0.000 2.724 172 F HA 0.306 4.833 4.527 0.000 0.000 0.310 172 F C 1.518 177.154 175.800 -0.272 0.000 1.107 172 F CA -0.389 57.321 58.000 -0.484 0.000 1.218 172 F CB 0.989 39.312 39.000 -1.128 0.000 1.042 172 F HN 0.029 nan 8.300 nan 0.000 0.540 173 G N -0.578 108.213 108.800 -0.013 0.000 2.509 173 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 173 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 173 G C 1.033 176.005 174.900 0.119 0.000 1.124 173 G CA 0.771 45.946 45.100 0.126 0.000 0.776 173 G HN 0.216 nan 8.290 nan 0.000 0.547 174 D N 0.087 120.522 120.400 0.058 0.000 2.501 174 D HA 0.057 4.697 4.640 0.000 0.000 0.226 174 D C -0.536 175.802 176.300 0.064 0.000 1.198 174 D CA -0.138 53.895 54.000 0.055 0.000 0.830 174 D CB 0.710 41.521 40.800 0.018 0.000 1.014 174 D HN 0.130 nan 8.370 nan 0.000 0.496 175 D N 1.653 122.120 120.400 0.112 0.000 2.443 175 D HA 0.005 4.645 4.640 0.000 0.000 0.221 175 D C 1.191 177.591 176.300 0.165 0.000 1.097 175 D CA -0.204 53.882 54.000 0.143 0.000 0.865 175 D CB 1.397 42.330 40.800 0.222 0.000 1.034 175 D HN 0.017 nan 8.370 nan 0.000 0.511 176 E N 3.060 123.322 120.200 0.104 0.000 2.118 176 E HA -0.223 4.127 4.350 0.000 0.000 0.195 176 E C 1.144 177.786 176.600 0.071 0.000 0.992 176 E CA 1.283 57.730 56.400 0.078 0.000 0.804 176 E CB 0.246 29.976 29.700 0.050 0.000 0.741 176 E HN 0.559 nan 8.360 nan 0.000 0.458 177 E N -0.605 119.643 120.200 0.080 0.000 2.085 177 E HA -0.206 4.145 4.350 0.000 0.000 0.194 177 E C 1.767 178.409 176.600 0.070 0.000 0.994 177 E CA 1.230 57.668 56.400 0.062 0.000 0.801 177 E CB -0.223 29.516 29.700 0.065 0.000 0.743 177 E HN 0.351 nan 8.360 nan 0.000 0.453 178 F N 1.117 121.044 119.950 -0.038 0.000 2.113 178 F HA -0.125 4.403 4.527 0.001 0.000 0.297 178 F C 1.890 177.638 175.800 -0.086 0.000 1.103 178 F CA 1.138 59.075 58.000 -0.104 0.000 1.248 178 F CB -0.211 38.711 39.000 -0.131 0.000 0.999 178 F HN -0.082 nan 8.300 nan 0.000 0.475 179 L N -0.096 121.084 121.223 -0.071 0.000 2.127 179 L HA -0.194 4.147 4.340 0.000 0.000 0.211 179 L C 1.636 178.407 176.870 -0.166 0.000 1.089 179 L CA 1.113 55.873 54.840 -0.134 0.000 0.757 179 L CB -0.535 41.556 42.059 0.055 0.000 0.899 179 L HN 0.221 nan 8.230 nan 0.000 0.434 180 L N -0.918 120.235 121.223 -0.118 0.000 2.910 180 L HA 0.156 4.497 4.340 0.000 0.000 0.252 180 L C 0.329 177.133 176.870 -0.111 0.000 1.195 180 L CA -0.332 54.451 54.840 -0.094 0.000 1.003 180 L CB 0.233 42.266 42.059 -0.043 0.000 1.328 180 L HN -0.058 nan 8.230 nan 0.000 0.540 181 K N 1.133 121.429 120.400 -0.173 0.000 2.322 181 K HA 0.243 4.564 4.320 0.000 0.000 0.283 181 K C -0.402 176.116 176.600 -0.137 0.000 1.042 181 K CA -0.064 56.139 56.287 -0.141 0.000 0.958 181 K CB 0.981 33.389 32.500 -0.152 0.000 0.984 181 K HN -0.187 nan 8.250 nan 0.000 0.473 182 V N 4.965 124.828 119.914 -0.086 0.000 2.555 182 V HA 0.250 4.370 4.120 0.000 0.000 0.286 182 V C 0.757 176.815 176.094 -0.061 0.000 1.044 182 V CA -0.160 62.099 62.300 -0.068 0.000 1.026 182 V CB 0.432 32.228 31.823 -0.046 0.000 0.981 182 V HN 1.097 nan 8.190 nan 0.000 0.480 183 A N 0.000 122.786 122.820 -0.057 0.000 2.254 183 A HA 0.000 4.320 4.320 0.000 0.000 0.244 183 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 183 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486