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 3izr_1_s DATA FIRST_RESID 1 DATA SEQUENCE MAIKRTKAEK KVAYDKKLCQ LLDEYTKVLI AVADNVGSNQ LQEIRKGLRG DATA SEQUENCE DSIVLMGKNT LIRRCIKVHA DNTGNKEFLE LMPLLVGNVG LIFTKGDLKE DATA SEQUENCE VREEVAKYKV GAPARVGLVA PVDVVVPPGN TGLDPSQTSF FQVLNIPTKI DATA SEQUENCE NKGTVEIITP VELIKKGDKV GSSESALLAK LGIRPFSYGL VITNVYDSGS DATA SEQUENCE VFSPEVLDLT EDDLMEKFAS GVSMVASVSL AISYPTIAAA PHMFLNGYKN DATA SEQUENCE VLAVAVETEY SY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 A N 0.265 123.101 122.820 0.026 0.000 1.933 2 A HA 0.055 4.375 4.320 0.000 0.000 0.218 2 A C 1.173 178.769 177.584 0.021 0.000 1.175 2 A CA 1.214 53.263 52.037 0.021 0.000 0.628 2 A CB -0.394 18.618 19.000 0.019 0.000 0.814 2 A HN 0.585 nan 8.150 nan 0.000 0.444 3 I N 0.506 121.093 120.570 0.027 0.000 2.352 3 I HA 0.030 4.200 4.170 0.000 0.000 0.303 3 I C 1.204 177.335 176.117 0.023 0.000 1.194 3 I CA 0.008 61.322 61.300 0.024 0.000 1.518 3 I CB 0.010 38.026 38.000 0.026 0.000 1.489 3 I HN 0.276 nan 8.210 nan 0.000 0.702 4 K N 5.938 126.348 120.400 0.018 0.000 2.148 4 K HA -0.088 4.232 4.320 0.000 0.000 0.204 4 K C 1.170 177.778 176.600 0.013 0.000 1.050 4 K CA 0.449 56.745 56.287 0.016 0.000 0.942 4 K CB 0.138 32.646 32.500 0.013 0.000 0.724 4 K HN 0.617 nan 8.250 nan 0.000 0.446 5 R N -0.070 120.437 120.500 0.011 0.000 2.944 5 R HA -0.062 4.278 4.340 0.000 0.000 0.279 5 R C 1.128 177.433 176.300 0.009 0.000 1.048 5 R CA 0.832 56.937 56.100 0.008 0.000 1.196 5 R CB -0.368 29.936 30.300 0.006 0.000 1.134 5 R HN -0.149 nan 8.270 nan 0.000 0.525 6 T N -0.264 114.293 114.554 0.006 0.000 2.833 6 T HA -0.086 4.264 4.350 0.000 0.000 0.269 6 T C 0.136 174.837 174.700 0.002 0.000 1.054 6 T CA 1.146 63.248 62.100 0.004 0.000 1.135 6 T CB -0.158 68.711 68.868 0.002 0.000 0.869 6 T HN 0.527 nan 8.240 nan 0.000 0.466 7 K N 1.916 122.316 120.400 -0.001 0.000 2.527 7 K HA 0.351 4.671 4.320 0.000 0.000 0.278 7 K C 0.303 176.897 176.600 -0.009 0.000 0.981 7 K CA -0.172 56.111 56.287 -0.008 0.000 1.009 7 K CB 0.290 32.786 32.500 -0.007 0.000 0.895 7 K HN 0.339 nan 8.250 nan 0.000 0.493 8 A N 3.424 126.228 122.820 -0.027 0.000 2.565 8 A HA -0.042 4.278 4.320 0.000 0.000 0.237 8 A C 0.065 177.630 177.584 -0.032 0.000 1.053 8 A CA 0.078 52.090 52.037 -0.042 0.000 0.755 8 A CB -0.073 18.875 19.000 -0.086 0.000 0.980 8 A HN 0.833 nan 8.150 nan 0.000 0.506 9 E N -0.127 120.086 120.200 0.021 0.000 2.468 9 E HA -0.135 4.215 4.350 0.000 0.000 0.264 9 E C -0.566 176.045 176.600 0.017 0.000 1.069 9 E CA 1.250 57.683 56.400 0.055 0.000 0.768 9 E CB -2.032 27.692 29.700 0.040 0.000 1.332 9 E HN 0.859 nan 8.360 nan 0.000 0.398 10 K N 1.007 121.377 120.400 -0.050 0.000 2.237 10 K HA 0.395 4.715 4.320 0.000 0.000 0.270 10 K C 0.579 177.156 176.600 -0.039 0.000 1.015 10 K CA -0.064 56.127 56.287 -0.160 0.000 0.949 10 K CB 1.178 33.346 32.500 -0.554 0.000 0.976 10 K HN -0.006 nan 8.250 nan 0.000 0.472 11 K N 1.341 121.714 120.400 -0.046 0.000 2.378 11 K HA 0.256 4.576 4.320 0.000 0.000 0.252 11 K C 0.211 176.793 176.600 -0.031 0.000 0.931 11 K CA -0.756 55.525 56.287 -0.010 0.000 0.794 11 K CB 2.136 34.637 32.500 0.001 0.000 1.181 11 K HN 0.380 nan 8.250 nan 0.000 0.425 12 V N -0.138 119.769 119.914 -0.011 0.000 0.742 12 V HA -0.405 3.715 4.120 0.000 0.000 0.052 12 V C 1.612 177.690 176.094 -0.027 0.000 2.606 12 V CA 2.201 64.494 62.300 -0.012 0.000 3.582 12 V CB -1.885 29.926 31.823 -0.020 0.000 1.239 12 V HN 0.997 nan 8.190 nan 0.000 1.110 13 A N -1.388 121.383 122.820 -0.081 0.000 1.874 13 A HA -0.020 4.300 4.320 0.000 0.000 0.214 13 A C 1.670 179.210 177.584 -0.073 0.000 1.189 13 A CA 2.188 54.145 52.037 -0.132 0.000 0.615 13 A CB -0.445 18.400 19.000 -0.259 0.000 0.830 13 A HN 0.636 nan 8.150 nan 0.000 0.443 14 Y N 0.034 120.337 120.300 0.006 0.000 2.286 14 Y HA -0.080 4.470 4.550 0.000 0.000 0.293 14 Y C 2.248 178.155 175.900 0.011 0.000 1.124 14 Y CA 0.736 58.842 58.100 0.009 0.000 1.178 14 Y CB -0.611 37.858 38.460 0.015 0.000 1.010 14 Y HN 0.372 nan 8.280 nan 0.000 0.536 15 D N 0.373 120.869 120.400 0.159 0.000 2.144 15 D HA -0.187 4.453 4.640 0.000 0.000 0.199 15 D C 2.119 178.458 176.300 0.066 0.000 0.984 15 D CA 1.253 55.312 54.000 0.098 0.000 0.834 15 D CB -0.019 40.822 40.800 0.070 0.000 0.955 15 D HN 0.259 nan 8.370 nan 0.000 0.465 16 K N 0.054 120.483 120.400 0.048 0.000 2.057 16 K HA -0.188 4.132 4.320 0.000 0.000 0.207 16 K C 2.025 178.642 176.600 0.029 0.000 1.049 16 K CA 1.212 57.516 56.287 0.028 0.000 0.931 16 K CB 0.023 32.529 32.500 0.010 0.000 0.714 16 K HN -0.152 nan 8.250 nan 0.000 0.440 17 K N 1.013 121.449 120.400 0.059 0.000 2.057 17 K HA -0.065 4.255 4.320 0.000 0.000 0.207 17 K C 1.857 178.456 176.600 -0.003 0.000 1.049 17 K CA 1.321 57.638 56.287 0.051 0.000 0.931 17 K CB -0.280 32.294 32.500 0.123 0.000 0.714 17 K HN 0.165 nan 8.250 nan 0.000 0.440 18 L N -0.158 121.076 121.223 0.019 0.000 2.127 18 L HA -0.261 4.079 4.340 0.000 0.000 0.211 18 L C 2.606 179.441 176.870 -0.058 0.000 1.089 18 L CA 1.165 55.989 54.840 -0.027 0.000 0.757 18 L CB -0.561 41.544 42.059 0.076 0.000 0.899 18 L HN 0.383 nan 8.230 nan 0.000 0.434 19 C N 0.193 119.488 119.300 -0.008 0.000 2.442 19 C HA -0.194 4.266 4.460 0.000 0.000 0.279 19 C C 2.921 177.890 174.990 -0.035 0.000 1.237 19 C CA 1.192 60.211 59.018 0.001 0.000 1.722 19 C CB -0.648 27.103 27.740 0.018 0.000 2.056 19 C HN 0.542 nan 8.230 nan 0.000 0.469 20 Q N -0.323 119.447 119.800 -0.051 0.000 2.170 20 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 20 Q C 2.056 177.981 176.000 -0.126 0.000 0.976 20 Q CA 1.296 57.058 55.803 -0.067 0.000 0.858 20 Q CB -0.344 28.360 28.738 -0.056 0.000 0.907 20 Q HN 0.623 nan 8.270 nan 0.000 0.433 21 L N 0.698 121.794 121.223 -0.211 0.000 2.046 21 L HA -0.169 4.171 4.340 0.000 0.000 0.208 21 L C 2.061 178.652 176.870 -0.465 0.000 1.077 21 L CA 1.368 55.980 54.840 -0.380 0.000 0.747 21 L CB -0.405 41.309 42.059 -0.576 0.000 0.896 21 L HN 0.215 nan 8.230 nan 0.000 0.432 22 L N -0.867 120.141 121.223 -0.358 0.000 2.046 22 L HA -0.235 4.105 4.340 0.000 0.000 0.208 22 L C 1.967 178.924 176.870 0.144 0.000 1.077 22 L CA 1.703 56.618 54.840 0.125 0.000 0.747 22 L CB -0.511 41.730 42.059 0.302 0.000 0.896 22 L HN 0.338 nan 8.230 nan 0.000 0.432 23 D N -0.525 119.899 120.400 0.041 0.000 2.219 23 D HA -0.181 4.459 4.640 0.000 0.000 0.205 23 D C 2.021 178.314 176.300 -0.012 0.000 0.970 23 D CA 0.910 54.930 54.000 0.033 0.000 0.851 23 D CB -0.164 40.638 40.800 0.004 0.000 0.943 23 D HN 0.475 nan 8.370 nan 0.000 0.488 24 E N -0.453 119.688 120.200 -0.099 0.000 2.106 24 E HA -0.106 4.244 4.350 0.000 0.000 0.192 24 E C 0.154 176.544 176.600 -0.349 0.000 0.984 24 E CA 0.733 56.965 56.400 -0.279 0.000 0.806 24 E CB 0.112 29.527 29.700 -0.474 0.000 0.750 24 E HN 0.407 nan 8.360 nan 0.000 0.458 25 Y N -0.923 119.428 120.300 0.085 0.000 2.468 25 Y HA 0.076 4.626 4.550 0.000 0.000 0.342 25 Y C 1.528 177.520 175.900 0.154 0.000 1.021 25 Y CA -0.378 57.800 58.100 0.129 0.000 1.079 25 Y CB 1.886 40.468 38.460 0.204 0.000 1.226 25 Y HN -0.254 nan 8.280 nan 0.000 0.460 26 T N 0.988 115.727 114.554 0.308 0.000 2.777 26 T HA -0.108 4.242 4.350 0.000 0.000 0.266 26 T C 0.356 175.164 174.700 0.181 0.000 1.040 26 T CA 1.223 63.442 62.100 0.197 0.000 1.141 26 T CB -0.109 68.833 68.868 0.122 0.000 0.868 26 T HN 0.443 nan 8.240 nan 0.000 0.444 27 K N 0.952 121.466 120.400 0.189 0.000 2.292 27 K HA 0.565 4.885 4.320 0.000 0.000 0.257 27 K C -1.767 174.927 176.600 0.157 0.000 0.940 27 K CA -0.655 55.703 56.287 0.118 0.000 0.811 27 K CB 1.997 34.526 32.500 0.049 0.000 1.120 27 K HN 0.007 nan 8.250 nan 0.000 0.428 28 V N 6.948 126.963 119.914 0.170 0.000 2.487 28 V HA 0.526 4.646 4.120 0.000 0.000 0.298 28 V C -1.251 174.829 176.094 -0.023 0.000 1.028 28 V CA -0.791 61.523 62.300 0.024 0.000 0.860 28 V CB 1.363 33.238 31.823 0.086 0.000 0.991 28 V HN 0.808 nan 8.190 nan 0.000 0.427 29 L N 6.848 127.983 121.223 -0.146 0.000 2.354 29 L HA 0.740 5.080 4.340 0.000 0.000 0.269 29 L C -1.057 175.729 176.870 -0.140 0.000 1.005 29 L CA -0.848 53.942 54.840 -0.083 0.000 0.819 29 L CB 2.000 44.026 42.059 -0.055 0.000 1.311 29 L HN 0.787 nan 8.230 nan 0.000 0.423 30 I N 4.291 124.817 120.570 -0.074 0.000 2.355 30 I HA 0.755 4.925 4.170 0.000 0.000 0.288 30 I C -0.722 175.371 176.117 -0.039 0.000 0.999 30 I CA 0.087 61.344 61.300 -0.071 0.000 1.163 30 I CB 1.288 39.259 38.000 -0.049 0.000 1.316 30 I HN 0.672 nan 8.210 nan 0.000 0.454 31 A N 6.157 128.954 122.820 -0.039 0.000 2.454 31 A HA 0.800 5.120 4.320 0.000 0.000 0.302 31 A C -1.437 176.148 177.584 0.001 0.000 1.079 31 A CA -0.653 51.376 52.037 -0.013 0.000 0.731 31 A CB 1.795 20.786 19.000 -0.015 0.000 1.299 31 A HN 0.445 nan 8.150 nan 0.000 0.413 32 V N 2.106 122.033 119.914 0.020 0.000 2.318 32 V HA 0.436 4.556 4.120 0.000 0.000 0.271 32 V C 1.202 177.330 176.094 0.056 0.000 1.030 32 V CA 0.386 62.707 62.300 0.035 0.000 0.844 32 V CB 0.463 32.312 31.823 0.044 0.000 1.015 32 V HN 1.175 nan 8.190 nan 0.000 0.460 33 A N 2.793 125.642 122.820 0.048 0.000 2.119 33 A HA -0.079 4.241 4.320 0.000 0.000 0.216 33 A C 1.811 179.437 177.584 0.070 0.000 1.152 33 A CA 1.187 53.260 52.037 0.060 0.000 0.708 33 A CB -0.368 18.652 19.000 0.034 0.000 0.805 33 A HN 0.865 nan 8.150 nan 0.000 0.460 34 D N 0.837 121.273 120.400 0.059 0.000 2.172 34 D HA -0.216 4.424 4.640 0.000 0.000 0.196 34 D C 1.680 178.015 176.300 0.059 0.000 0.999 34 D CA 1.798 55.825 54.000 0.045 0.000 0.856 34 D CB -0.251 40.576 40.800 0.045 0.000 0.934 34 D HN 0.553 nan 8.370 nan 0.000 0.453 35 N N -0.478 118.319 118.700 0.162 0.000 2.205 35 N HA -0.103 4.637 4.740 0.000 0.000 0.186 35 N C 0.168 175.607 175.510 -0.119 0.000 1.015 35 N CA 0.400 53.642 53.050 0.320 0.000 0.862 35 N CB 0.231 39.098 38.487 0.634 0.000 0.986 35 N HN 0.133 nan 8.380 nan 0.000 0.429 36 V N 1.093 120.994 119.914 -0.022 0.000 2.649 36 V HA 0.290 4.410 4.120 0.000 0.000 0.292 36 V C 1.139 177.150 176.094 -0.138 0.000 1.055 36 V CA -0.664 61.583 62.300 -0.089 0.000 1.023 36 V CB 1.257 33.107 31.823 0.045 0.000 0.992 36 V HN 0.139 nan 8.190 nan 0.000 0.480 37 G N 2.579 111.291 108.800 -0.148 0.000 2.616 37 G HA2 0.294 4.254 3.960 0.000 0.000 0.268 37 G HA3 0.294 4.254 3.960 0.000 0.000 0.268 37 G C 1.049 175.919 174.900 -0.050 0.000 1.213 37 G CA 0.174 45.215 45.100 -0.098 0.000 0.926 37 G HN 0.708 nan 8.290 nan 0.000 0.523 38 S N -0.137 115.539 115.700 -0.040 0.000 2.348 38 S HA -0.194 4.276 4.470 0.000 0.000 0.221 38 S C 2.235 176.824 174.600 -0.019 0.000 1.033 38 S CA 1.583 59.768 58.200 -0.025 0.000 1.010 38 S CB -0.373 62.814 63.200 -0.021 0.000 0.891 38 S HN 0.679 nan 8.310 nan 0.000 0.442 39 N N 0.930 119.619 118.700 -0.019 0.000 2.188 39 N HA -0.062 4.679 4.740 0.000 0.000 0.184 39 N C 1.888 177.392 175.510 -0.010 0.000 1.018 39 N CA 0.881 53.923 53.050 -0.013 0.000 0.858 39 N CB -0.178 38.302 38.487 -0.012 0.000 0.989 39 N HN 0.274 nan 8.380 nan 0.000 0.426 40 Q N -0.090 119.704 119.800 -0.011 0.000 2.084 40 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 40 Q C 1.978 177.981 176.000 0.006 0.000 0.978 40 Q CA 1.013 56.816 55.803 -0.001 0.000 0.844 40 Q CB -0.245 28.489 28.738 -0.008 0.000 0.898 40 Q HN 0.430 nan 8.270 nan 0.000 0.426 41 L N 1.078 122.302 121.223 0.001 0.000 2.083 41 L HA -0.218 4.122 4.340 0.000 0.000 0.209 41 L C 2.153 179.022 176.870 -0.002 0.000 1.083 41 L CA 1.766 56.608 54.840 0.003 0.000 0.752 41 L CB -0.335 41.723 42.059 -0.001 0.000 0.899 41 L HN 0.184 nan 8.230 nan 0.000 0.433 42 Q N -0.479 119.318 119.800 -0.006 0.000 2.079 42 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 42 Q C 2.067 178.060 176.000 -0.011 0.000 0.974 42 Q CA 1.953 57.751 55.803 -0.008 0.000 0.840 42 Q CB -0.294 28.439 28.738 -0.009 0.000 0.898 42 Q HN 0.653 nan 8.270 nan 0.000 0.430 43 E N 0.602 120.795 120.200 -0.011 0.000 2.077 43 E HA -0.162 4.188 4.350 0.000 0.000 0.193 43 E C 2.027 178.614 176.600 -0.021 0.000 0.989 43 E CA 0.619 57.010 56.400 -0.016 0.000 0.800 43 E CB -0.062 29.631 29.700 -0.013 0.000 0.746 43 E HN 0.279 nan 8.360 nan 0.000 0.452 44 I N 1.210 121.773 120.570 -0.011 0.000 2.315 44 I HA -0.215 3.955 4.170 0.000 0.000 0.248 44 I C 2.167 178.274 176.117 -0.018 0.000 1.117 44 I CA 1.130 62.423 61.300 -0.012 0.000 1.404 44 I CB -0.281 37.724 38.000 0.008 0.000 1.071 44 I HN 0.081 nan 8.210 nan 0.000 0.419 45 R N 0.578 121.071 120.500 -0.012 0.000 2.096 45 R HA -0.201 4.139 4.340 0.000 0.000 0.235 45 R C 2.098 178.388 176.300 -0.017 0.000 1.127 45 R CA 0.992 57.084 56.100 -0.013 0.000 0.968 45 R CB -0.618 29.678 30.300 -0.007 0.000 0.861 45 R HN 0.393 nan 8.270 nan 0.000 0.440 46 K N -0.143 120.245 120.400 -0.021 0.000 2.032 46 K HA -0.124 4.196 4.320 0.000 0.000 0.209 46 K C 2.078 178.658 176.600 -0.034 0.000 1.048 46 K CA 1.717 57.989 56.287 -0.024 0.000 0.927 46 K CB -0.391 32.093 32.500 -0.028 0.000 0.712 46 K HN 0.260 nan 8.250 nan 0.000 0.441 47 G N 1.008 109.779 108.800 -0.048 0.000 2.421 47 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 47 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 47 G C 1.464 176.335 174.900 -0.049 0.000 1.171 47 G CA 0.777 45.839 45.100 -0.063 0.000 0.775 47 G HN 0.207 nan 8.290 nan 0.000 0.543 48 L N -0.015 121.184 121.223 -0.040 0.000 2.093 48 L HA -0.023 4.317 4.340 0.000 0.000 0.208 48 L C 2.904 179.756 176.870 -0.031 0.000 1.085 48 L CA 1.269 56.087 54.840 -0.037 0.000 0.755 48 L CB -0.418 41.620 42.059 -0.035 0.000 0.904 48 L HN 0.218 nan 8.230 nan 0.000 0.435 49 R N 0.613 121.101 120.500 -0.021 0.000 2.105 49 R HA -0.149 4.191 4.340 0.000 0.000 0.239 49 R C 2.216 178.514 176.300 -0.003 0.000 1.135 49 R CA 1.560 57.656 56.100 -0.008 0.000 0.967 49 R CB -0.467 29.830 30.300 -0.005 0.000 0.861 49 R HN 0.358 nan 8.270 nan 0.000 0.442 50 G N 0.456 109.249 108.800 -0.010 0.000 2.421 50 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 50 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 50 G C 1.123 176.024 174.900 0.001 0.000 1.171 50 G CA 0.983 46.080 45.100 -0.005 0.000 0.775 50 G HN 0.349 nan 8.290 nan 0.000 0.543 51 D N -0.391 120.003 120.400 -0.010 0.000 2.103 51 D HA 0.101 4.741 4.640 0.000 0.000 0.199 51 D C 0.243 176.540 176.300 -0.004 0.000 0.978 51 D CA 1.064 55.060 54.000 -0.007 0.000 0.829 51 D CB 0.266 41.056 40.800 -0.017 0.000 0.981 51 D HN 0.195 nan 8.370 nan 0.000 0.464 52 S N -1.298 114.377 115.700 -0.042 0.000 2.816 52 S HA 0.184 4.654 4.470 0.000 0.000 0.282 52 S C -1.046 173.444 174.600 -0.183 0.000 0.867 52 S CA -0.737 57.392 58.200 -0.118 0.000 0.886 52 S CB 0.863 63.892 63.200 -0.285 0.000 1.115 52 S HN 0.154 nan 8.310 nan 0.000 0.485 53 I N 1.636 122.095 120.570 -0.184 0.000 3.133 53 I HA 0.811 4.981 4.170 0.000 0.000 0.311 53 I C -1.042 175.113 176.117 0.064 0.000 1.072 53 I CA -0.917 60.362 61.300 -0.035 0.000 1.015 53 I CB 1.735 39.751 38.000 0.026 0.000 1.233 53 I HN 0.507 nan 8.210 nan 0.000 0.473 54 V N 4.640 124.608 119.914 0.089 0.000 2.715 54 V HA 0.547 4.667 4.120 0.000 0.000 0.310 54 V C -0.481 175.712 176.094 0.164 0.000 1.054 54 V CA -0.672 61.697 62.300 0.115 0.000 0.928 54 V CB 1.755 33.583 31.823 0.009 0.000 1.007 54 V HN 0.449 nan 8.190 nan 0.000 0.437 55 L N 3.542 124.903 121.223 0.230 0.000 2.388 55 L HA 0.662 5.003 4.340 0.000 0.000 0.264 55 L C -0.500 176.427 176.870 0.095 0.000 0.998 55 L CA -0.481 54.456 54.840 0.161 0.000 0.817 55 L CB 2.194 44.361 42.059 0.180 0.000 1.338 55 L HN 0.708 nan 8.230 nan 0.000 0.414 56 M N 1.420 121.039 119.600 0.031 0.000 2.472 56 M HA 0.829 5.309 4.480 0.000 0.000 0.331 56 M C -0.451 175.850 176.300 0.002 0.000 1.170 56 M CA -0.018 55.290 55.300 0.014 0.000 1.009 56 M CB 2.038 34.635 32.600 -0.005 0.000 1.672 56 M HN 0.663 nan 8.290 nan 0.000 0.453 57 G N 2.543 111.354 108.800 0.019 0.000 2.554 57 G HA2 0.406 4.366 3.960 0.000 0.000 0.306 57 G HA3 0.406 4.366 3.960 0.000 0.000 0.306 57 G C -1.741 173.178 174.900 0.032 0.000 1.320 57 G CA -0.485 44.632 45.100 0.027 0.000 0.800 57 G HN 0.769 nan 8.290 nan 0.000 0.481 58 K N -0.817 119.607 120.400 0.039 0.000 4.675 58 K HA 0.367 4.687 4.320 0.000 0.000 0.244 58 K C 1.738 178.354 176.600 0.027 0.000 1.075 58 K CA 0.324 56.628 56.287 0.029 0.000 1.964 58 K CB -0.644 31.874 32.500 0.029 0.000 2.954 58 K HN 0.261 nan 8.250 nan 0.000 0.670 59 N N 0.208 118.923 118.700 0.024 0.000 2.309 59 N HA -0.106 4.634 4.740 0.000 0.000 0.182 59 N C 1.067 176.594 175.510 0.029 0.000 1.018 59 N CA 1.873 54.935 53.050 0.019 0.000 0.876 59 N CB -0.293 38.201 38.487 0.012 0.000 0.972 59 N HN 0.660 nan 8.380 nan 0.000 0.434 60 T N -1.150 113.430 114.554 0.044 0.000 2.822 60 T HA -0.181 4.169 4.350 0.000 0.000 0.270 60 T C 1.950 176.691 174.700 0.068 0.000 1.064 60 T CA 0.788 62.924 62.100 0.060 0.000 1.131 60 T CB -0.520 68.399 68.868 0.086 0.000 0.858 60 T HN 0.222 nan 8.240 nan 0.000 0.483 61 L N 1.185 122.445 121.223 0.062 0.000 2.017 61 L HA 0.166 4.506 4.340 0.000 0.000 0.208 61 L C 1.286 178.186 176.870 0.050 0.000 1.073 61 L CA 1.016 55.896 54.840 0.066 0.000 0.745 61 L CB -0.399 41.689 42.059 0.048 0.000 0.894 61 L HN 0.500 nan 8.230 nan 0.000 0.432 62 I N -1.148 119.437 120.570 0.025 0.000 2.483 62 I HA 0.137 4.307 4.170 0.000 0.000 0.291 62 I C 0.329 176.456 176.117 0.017 0.000 1.112 62 I CA 0.169 61.474 61.300 0.008 0.000 1.350 62 I CB 0.342 38.331 38.000 -0.019 0.000 1.419 62 I HN 0.248 nan 8.210 nan 0.000 0.523 63 R N 3.886 124.403 120.500 0.028 0.000 2.558 63 R HA 0.084 4.425 4.340 0.000 0.000 0.069 63 R C 0.874 177.208 176.300 0.056 0.000 0.505 63 R CA -0.140 55.984 56.100 0.040 0.000 0.737 63 R CB -0.467 29.860 30.300 0.046 0.000 0.912 63 R HN 0.667 nan 8.270 nan 0.000 0.583 64 R N -0.745 119.782 120.500 0.044 0.000 2.152 64 R HA -0.118 4.222 4.340 0.000 0.000 0.232 64 R C 1.895 178.216 176.300 0.034 0.000 1.117 64 R CA 1.621 57.743 56.100 0.037 0.000 0.981 64 R CB -0.359 29.941 30.300 -0.001 0.000 0.870 64 R HN 0.325 nan 8.270 nan 0.000 0.451 65 C N 0.583 119.912 119.300 0.047 0.000 2.413 65 C HA -0.106 4.354 4.460 0.000 0.000 0.276 65 C C 2.436 177.509 174.990 0.139 0.000 1.236 65 C CA 0.540 59.627 59.018 0.115 0.000 1.735 65 C CB -0.786 27.024 27.740 0.118 0.000 2.031 65 C HN 0.472 nan 8.230 nan 0.000 0.474 66 I N 1.549 122.175 120.570 0.092 0.000 2.315 66 I HA -0.119 4.051 4.170 0.000 0.000 0.248 66 I C 2.310 178.497 176.117 0.116 0.000 1.117 66 I CA 1.686 63.040 61.300 0.090 0.000 1.404 66 I CB -0.451 37.572 38.000 0.038 0.000 1.071 66 I HN 0.313 nan 8.210 nan 0.000 0.419 67 K N 0.028 120.482 120.400 0.090 0.000 2.026 67 K HA -0.040 4.280 4.320 0.000 0.000 0.208 67 K C 2.124 178.766 176.600 0.071 0.000 1.048 67 K CA 1.620 57.954 56.287 0.078 0.000 0.929 67 K CB -1.402 31.146 32.500 0.079 0.000 0.713 67 K HN 0.280 nan 8.250 nan 0.000 0.439 68 V N 1.320 121.271 119.914 0.063 0.000 2.407 68 V HA -0.228 3.892 4.120 0.000 0.000 0.248 68 V C 2.397 178.529 176.094 0.063 0.000 1.055 68 V CA 1.878 64.202 62.300 0.040 0.000 1.049 68 V CB -0.781 31.045 31.823 0.004 0.000 0.662 68 V HN 0.342 nan 8.190 nan 0.000 0.455 69 H N 0.432 119.519 119.070 0.029 0.000 2.387 69 H HA -0.076 4.480 4.556 0.000 0.000 0.299 69 H C 2.205 177.541 175.328 0.013 0.000 1.090 69 H CA 1.599 57.660 56.048 0.021 0.000 1.332 69 H CB -0.125 29.655 29.762 0.031 0.000 1.386 69 H HN 0.392 nan 8.280 nan 0.000 0.516 70 A N 0.252 123.148 122.820 0.125 0.000 1.902 70 A HA -0.099 4.221 4.320 0.000 0.000 0.217 70 A C 1.347 178.941 177.584 0.018 0.000 1.181 70 A CA 1.650 53.724 52.037 0.063 0.000 0.623 70 A CB -0.445 18.594 19.000 0.065 0.000 0.818 70 A HN 0.757 nan 8.150 nan 0.000 0.443 71 D N -2.190 118.220 120.400 0.016 0.000 2.560 71 D HA 0.327 4.967 4.640 0.000 0.000 0.277 71 D C -0.325 175.969 176.300 -0.010 0.000 1.194 71 D CA -0.751 53.256 54.000 0.012 0.000 1.092 71 D CB 0.337 41.160 40.800 0.037 0.000 1.169 71 D HN -0.022 nan 8.370 nan 0.000 0.607 72 N N -0.946 117.757 118.700 0.004 0.000 2.524 72 N HA 0.405 5.145 4.740 0.000 0.000 0.261 72 N C -1.349 174.174 175.510 0.021 0.000 0.998 72 N CA -0.223 52.825 53.050 -0.003 0.000 0.915 72 N CB 1.277 39.757 38.487 -0.011 0.000 1.187 72 N HN 0.595 nan 8.380 nan 0.000 0.507 73 T N 0.674 115.234 114.554 0.010 0.000 2.601 73 T HA 0.586 4.936 4.350 0.000 0.000 0.231 73 T C -1.164 173.532 174.700 -0.006 0.000 1.245 73 T CA 0.349 62.465 62.100 0.027 0.000 1.168 73 T CB -0.006 68.903 68.868 0.068 0.000 1.995 73 T HN 0.411 nan 8.240 nan 0.000 0.424 74 G N 2.400 111.160 108.800 -0.067 0.000 3.705 74 G HA2 0.274 4.234 3.960 0.000 0.000 0.237 74 G HA3 0.274 4.234 3.960 0.000 0.000 0.237 74 G C -0.559 174.238 174.900 -0.173 0.000 3.926 74 G CA 0.350 45.415 45.100 -0.058 0.000 0.492 74 G HN 0.921 nan 8.290 nan 0.000 0.257 75 N N -0.471 118.034 118.700 -0.326 0.000 2.377 75 N HA 0.189 4.929 4.740 0.000 0.000 0.259 75 N C 0.658 176.049 175.510 -0.198 0.000 1.332 75 N CA -0.511 52.290 53.050 -0.416 0.000 0.877 75 N CB 0.664 38.492 38.487 -1.100 0.000 1.299 75 N HN 0.502 nan 8.380 nan 0.000 0.501 76 K N -0.054 120.285 120.400 -0.100 0.000 2.092 76 K HA 0.328 4.648 4.320 0.000 0.000 0.256 76 K C 0.401 176.958 176.600 -0.073 0.000 1.041 76 K CA -0.505 55.752 56.287 -0.050 0.000 1.070 76 K CB 0.308 32.832 32.500 0.041 0.000 1.707 76 K HN -0.013 nan 8.250 nan 0.000 0.750 77 E N -0.143 119.980 120.200 -0.129 0.000 2.028 77 E HA -0.078 4.272 4.350 0.000 0.000 0.190 77 E C 1.739 178.110 176.600 -0.381 0.000 0.984 77 E CA 0.923 57.136 56.400 -0.312 0.000 0.800 77 E CB -0.149 29.290 29.700 -0.435 0.000 0.758 77 E HN 0.418 nan 8.360 nan 0.000 0.448 78 F N 1.109 121.056 119.950 -0.004 0.000 2.014 78 F HA -0.134 4.393 4.527 0.000 0.000 0.295 78 F C 2.371 178.165 175.800 -0.010 0.000 1.145 78 F CA 1.085 59.083 58.000 -0.002 0.000 1.178 78 F CB -0.634 38.371 39.000 0.008 0.000 0.972 78 F HN 0.028 nan 8.300 nan 0.000 0.476 79 L N -0.561 120.766 121.223 0.172 0.000 2.217 79 L HA -0.067 4.273 4.340 0.000 0.000 0.211 79 L C 1.103 177.991 176.870 0.030 0.000 1.107 79 L CA 0.415 55.304 54.840 0.082 0.000 0.783 79 L CB -0.644 41.449 42.059 0.057 0.000 0.919 79 L HN 0.182 nan 8.230 nan 0.000 0.442 80 E N 0.356 120.558 120.200 0.002 0.000 2.425 80 E HA -0.046 4.304 4.350 0.000 0.000 0.258 80 E C 1.117 177.707 176.600 -0.017 0.000 1.151 80 E CA -0.204 56.184 56.400 -0.019 0.000 0.958 80 E CB 0.807 30.483 29.700 -0.039 0.000 0.968 80 E HN 0.120 nan 8.360 nan 0.000 0.451 81 L N 1.852 123.064 121.223 -0.019 0.000 1.976 81 L HA -0.036 4.304 4.340 0.000 0.000 0.209 81 L C 1.308 178.168 176.870 -0.017 0.000 1.071 81 L CA 1.106 55.938 54.840 -0.014 0.000 0.746 81 L CB -0.172 41.878 42.059 -0.015 0.000 0.890 81 L HN 0.618 nan 8.230 nan 0.000 0.432 82 M N 0.183 119.770 119.600 -0.022 0.000 2.298 82 M HA 0.327 4.807 4.480 0.000 0.000 0.255 82 M C -2.757 173.524 176.300 -0.032 0.000 1.021 82 M CA -1.544 53.739 55.300 -0.027 0.000 0.968 82 M CB 2.341 34.929 32.600 -0.018 0.000 2.037 82 M HN -0.282 nan 8.290 nan 0.000 0.478 83 P HA 0.090 nan 4.420 nan 0.000 0.264 83 P C 0.140 177.422 177.300 -0.029 0.000 1.229 83 P CA -0.046 63.028 63.100 -0.044 0.000 0.780 83 P CB 0.358 32.019 31.700 -0.065 0.000 0.808 84 L N 3.080 124.292 121.223 -0.019 0.000 2.549 84 L HA -0.036 4.304 4.340 0.000 0.000 0.229 84 L C 1.561 178.426 176.870 -0.009 0.000 1.158 84 L CA 0.449 55.284 54.840 -0.009 0.000 0.842 84 L CB -0.949 41.111 42.059 0.001 0.000 0.952 84 L HN 0.382 nan 8.230 nan 0.000 0.452 85 L N 0.040 121.254 121.223 -0.015 0.000 2.573 85 L HA 0.033 4.374 4.340 0.000 0.000 0.290 85 L C -0.118 176.746 176.870 -0.010 0.000 1.247 85 L CA 0.366 55.199 54.840 -0.013 0.000 0.876 85 L CB 0.500 42.549 42.059 -0.016 0.000 1.123 85 L HN -0.211 nan 8.230 nan 0.000 0.505 86 V N 3.377 123.288 119.914 -0.006 0.000 3.158 86 V HA 0.570 4.690 4.120 0.000 0.000 0.311 86 V C 0.551 176.644 176.094 -0.001 0.000 1.181 86 V CA -0.332 61.966 62.300 -0.003 0.000 1.054 86 V CB 1.720 33.544 31.823 0.002 0.000 1.085 86 V HN 0.921 nan 8.190 nan 0.000 0.446 87 G N 0.661 109.461 108.800 0.000 0.000 2.491 87 G HA2 0.310 4.270 3.960 0.000 0.000 0.238 87 G HA3 0.310 4.270 3.960 0.000 0.000 0.238 87 G C 0.422 175.325 174.900 0.006 0.000 1.277 87 G CA 0.591 45.693 45.100 0.002 0.000 0.851 87 G HN 1.019 nan 8.290 nan 0.000 0.573 88 N N -0.404 118.299 118.700 0.006 0.000 2.740 88 N HA -0.192 4.548 4.740 0.000 0.000 0.248 88 N C -0.057 175.458 175.510 0.008 0.000 1.062 88 N CA 0.789 53.843 53.050 0.007 0.000 0.704 88 N CB -1.074 37.419 38.487 0.010 0.000 0.968 88 N HN 0.334 nan 8.380 nan 0.000 0.547 89 V N -0.356 119.561 119.914 0.004 0.000 2.644 89 V HA 0.824 4.944 4.120 0.000 0.000 0.295 89 V C 1.406 177.498 176.094 -0.004 0.000 1.053 89 V CA 0.119 62.419 62.300 -0.001 0.000 0.987 89 V CB 1.721 33.541 31.823 -0.005 0.000 1.006 89 V HN 0.376 nan 8.190 nan 0.000 0.472 90 G N 2.669 111.461 108.800 -0.014 0.000 2.644 90 G HA2 0.724 4.684 3.960 0.000 0.000 0.307 90 G HA3 0.724 4.684 3.960 0.000 0.000 0.307 90 G C -1.425 173.435 174.900 -0.067 0.000 1.250 90 G CA -0.805 44.282 45.100 -0.021 0.000 0.996 90 G HN 0.566 nan 8.290 nan 0.000 0.489 91 L N 1.167 122.327 121.223 -0.104 0.000 2.313 91 L HA 0.491 4.831 4.340 0.000 0.000 0.283 91 L C -0.523 176.069 176.870 -0.462 0.000 1.013 91 L CA -0.887 53.756 54.840 -0.329 0.000 0.816 91 L CB 1.911 43.695 42.059 -0.459 0.000 1.236 91 L HN 0.333 nan 8.230 nan 0.000 0.419 92 I N 3.530 123.805 120.570 -0.492 0.000 2.362 92 I HA 0.430 4.600 4.170 0.000 0.000 0.289 92 I C -1.427 174.413 176.117 -0.462 0.000 0.994 92 I CA -0.211 60.892 61.300 -0.328 0.000 1.158 92 I CB 1.123 39.027 38.000 -0.160 0.000 1.315 92 I HN 0.347 nan 8.210 nan 0.000 0.451 93 F N 5.704 125.577 119.950 -0.128 0.000 2.436 93 F HA 0.618 5.145 4.527 0.000 0.000 0.340 93 F C 0.591 176.066 175.800 -0.541 0.000 1.113 93 F CA -0.487 57.402 58.000 -0.184 0.000 1.022 93 F CB 1.957 40.921 39.000 -0.060 0.000 1.128 93 F HN 0.437 nan 8.300 nan 0.000 0.466 94 T N 1.488 115.893 114.554 -0.248 0.000 2.802 94 T HA 0.168 4.518 4.350 0.000 0.000 0.311 94 T C 0.396 175.100 174.700 0.007 0.000 1.405 94 T CA -0.739 61.162 62.100 -0.331 0.000 1.016 94 T CB 1.837 70.608 68.868 -0.163 0.000 1.352 94 T HN 0.747 nan 8.240 nan 0.000 0.498 95 K N 1.247 121.693 120.400 0.077 0.000 2.167 95 K HA 0.124 4.444 4.320 0.000 0.000 0.203 95 K C 1.014 177.649 176.600 0.059 0.000 1.052 95 K CA 0.731 57.103 56.287 0.142 0.000 0.956 95 K CB -0.616 31.980 32.500 0.159 0.000 0.735 95 K HN 0.696 nan 8.250 nan 0.000 0.451 96 G N 3.510 112.318 108.800 0.014 0.000 2.313 96 G HA2 -0.060 3.900 3.960 0.000 0.000 0.250 96 G HA3 -0.060 3.900 3.960 0.000 0.000 0.250 96 G C -0.335 174.559 174.900 -0.011 0.000 1.281 96 G CA -0.295 44.803 45.100 -0.003 0.000 0.917 96 G HN 0.515 nan 8.290 nan 0.000 0.501 97 D N 2.672 123.060 120.400 -0.020 0.000 2.368 97 D HA -0.075 4.565 4.640 0.000 0.000 0.240 97 D C 1.809 178.073 176.300 -0.059 0.000 1.169 97 D CA -0.683 53.292 54.000 -0.042 0.000 0.906 97 D CB 0.911 41.675 40.800 -0.060 0.000 1.187 97 D HN 0.185 nan 8.370 nan 0.000 0.435 98 L N 0.001 121.168 121.223 -0.093 0.000 2.083 98 L HA -0.140 4.200 4.340 0.000 0.000 0.209 98 L C 1.863 178.667 176.870 -0.109 0.000 1.083 98 L CA 1.463 56.241 54.840 -0.104 0.000 0.752 98 L CB -1.835 40.128 42.059 -0.160 0.000 0.899 98 L HN 0.368 nan 8.230 nan 0.000 0.433 99 K N 0.452 120.771 120.400 -0.135 0.000 2.057 99 K HA -0.167 4.153 4.320 0.000 0.000 0.206 99 K C 2.150 178.711 176.600 -0.065 0.000 1.050 99 K CA 1.481 57.703 56.287 -0.109 0.000 0.935 99 K CB -0.088 32.337 32.500 -0.124 0.000 0.715 99 K HN 0.279 nan 8.250 nan 0.000 0.439 100 E N 0.724 120.892 120.200 -0.053 0.000 2.106 100 E HA -0.135 4.215 4.350 0.000 0.000 0.192 100 E C 1.808 178.403 176.600 -0.009 0.000 0.984 100 E CA 0.639 57.024 56.400 -0.025 0.000 0.806 100 E CB -0.037 29.651 29.700 -0.019 0.000 0.750 100 E HN 0.059 nan 8.360 nan 0.000 0.458 101 V N 0.257 120.159 119.914 -0.021 0.000 2.427 101 V HA -0.212 3.908 4.120 0.000 0.000 0.248 101 V C 2.373 178.465 176.094 -0.003 0.000 1.051 101 V CA 2.095 64.388 62.300 -0.012 0.000 1.048 101 V CB -0.266 31.543 31.823 -0.024 0.000 0.666 101 V HN 0.194 nan 8.190 nan 0.000 0.456 102 R N 0.729 121.219 120.500 -0.017 0.000 2.081 102 R HA -0.160 4.180 4.340 0.000 0.000 0.235 102 R C 2.091 178.388 176.300 -0.005 0.000 1.131 102 R CA 2.321 58.413 56.100 -0.013 0.000 0.960 102 R CB -0.708 29.576 30.300 -0.026 0.000 0.856 102 R HN 0.674 nan 8.270 nan 0.000 0.436 103 E N -0.354 119.840 120.200 -0.010 0.000 2.077 103 E HA -0.214 4.136 4.350 0.000 0.000 0.193 103 E C 1.825 178.453 176.600 0.047 0.000 0.989 103 E CA 1.401 57.794 56.400 -0.012 0.000 0.800 103 E CB -0.111 29.578 29.700 -0.018 0.000 0.746 103 E HN 0.369 nan 8.360 nan 0.000 0.452 104 E N 0.495 120.753 120.200 0.097 0.000 2.031 104 E HA -0.170 4.180 4.350 0.000 0.000 0.193 104 E C 1.967 178.689 176.600 0.204 0.000 0.994 104 E CA 1.295 57.814 56.400 0.199 0.000 0.800 104 E CB -0.026 29.728 29.700 0.090 0.000 0.752 104 E HN 0.037 nan 8.360 nan 0.000 0.447 105 V N 0.570 120.539 119.914 0.093 0.000 2.283 105 V HA -0.152 3.968 4.120 0.000 0.000 0.243 105 V C 2.333 178.464 176.094 0.062 0.000 1.039 105 V CA 1.789 64.132 62.300 0.071 0.000 1.016 105 V CB -0.890 30.953 31.823 0.033 0.000 0.650 105 V HN 0.445 nan 8.190 nan 0.000 0.449 106 A N -0.185 122.652 122.820 0.028 0.000 1.897 106 A HA -0.168 4.152 4.320 0.000 0.000 0.215 106 A C 2.285 179.844 177.584 -0.041 0.000 1.181 106 A CA 1.709 53.742 52.037 -0.006 0.000 0.620 106 A CB -0.372 18.617 19.000 -0.019 0.000 0.821 106 A HN 0.523 nan 8.150 nan 0.000 0.443 107 K N -1.513 118.840 120.400 -0.078 0.000 2.057 107 K HA -0.072 4.248 4.320 0.000 0.000 0.206 107 K C -0.425 176.011 176.600 -0.272 0.000 1.050 107 K CA 0.930 57.084 56.287 -0.222 0.000 0.935 107 K CB -0.180 32.087 32.500 -0.388 0.000 0.715 107 K HN 0.564 nan 8.250 nan 0.000 0.439 108 Y N 1.833 122.112 120.300 -0.034 0.000 2.595 108 Y HA 0.223 4.773 4.550 0.000 0.000 0.336 108 Y C -0.299 175.582 175.900 -0.033 0.000 0.996 108 Y CA -0.586 57.495 58.100 -0.032 0.000 1.260 108 Y CB 0.637 39.083 38.460 -0.024 0.000 1.108 108 Y HN -0.203 nan 8.280 nan 0.000 0.509 109 K N 1.528 121.969 120.400 0.067 0.000 2.281 109 K HA 0.732 5.052 4.320 0.000 0.000 0.242 109 K C -1.041 175.574 176.600 0.024 0.000 0.971 109 K CA -1.167 55.138 56.287 0.028 0.000 0.834 109 K CB 2.430 34.895 32.500 -0.058 0.000 1.181 109 K HN 0.168 nan 8.250 nan 0.000 0.435 110 V N 1.416 121.353 119.914 0.039 0.000 2.472 110 V HA 0.317 4.437 4.120 0.000 0.000 0.290 110 V C 0.545 176.661 176.094 0.037 0.000 1.037 110 V CA -0.738 61.589 62.300 0.044 0.000 0.908 110 V CB 1.460 33.320 31.823 0.061 0.000 0.985 110 V HN 0.916 nan 8.190 nan 0.000 0.454 111 G N 2.934 111.742 108.800 0.013 0.000 2.483 111 G HA2 0.551 4.511 3.960 0.000 0.000 0.248 111 G HA3 0.551 4.511 3.960 0.000 0.000 0.248 111 G C -0.274 174.688 174.900 0.103 0.000 1.248 111 G CA 0.321 45.426 45.100 0.009 0.000 0.838 111 G HN 1.314 nan 8.290 nan 0.000 0.566 112 A N 4.129 127.064 122.820 0.191 0.000 2.485 112 A HA 0.715 5.035 4.320 0.000 0.000 0.285 112 A C -2.464 175.307 177.584 0.311 0.000 1.045 112 A CA -1.138 51.056 52.037 0.262 0.000 0.792 112 A CB 1.622 20.799 19.000 0.295 0.000 1.307 112 A HN 0.630 nan 8.150 nan 0.000 0.406 113 P HA 0.129 nan 4.420 nan 0.000 0.267 113 P C 0.477 177.923 177.300 0.244 0.000 1.175 113 P CA 0.837 64.042 63.100 0.175 0.000 0.763 113 P CB 0.530 32.293 31.700 0.105 0.000 0.795 114 A N 4.133 127.081 122.820 0.213 0.000 2.310 114 A HA 0.378 4.698 4.320 0.000 0.000 0.260 114 A C 0.550 178.212 177.584 0.131 0.000 1.112 114 A CA -0.159 52.003 52.037 0.207 0.000 0.804 114 A CB 0.162 19.252 19.000 0.149 0.000 1.081 114 A HN 0.589 nan 8.150 nan 0.000 0.499 115 R N -0.902 119.657 120.500 0.098 0.000 2.807 115 R HA 0.505 4.845 4.340 0.000 0.000 0.276 115 R C -1.340 174.980 176.300 0.032 0.000 0.979 115 R CA -0.933 55.199 56.100 0.053 0.000 0.928 115 R CB 1.979 32.302 30.300 0.037 0.000 1.191 115 R HN 0.462 nan 8.270 nan 0.000 0.471 116 V N 2.048 121.974 119.914 0.020 0.000 2.585 116 V HA 0.166 4.286 4.120 0.000 0.000 0.296 116 V C 1.301 177.397 176.094 0.004 0.000 1.035 116 V CA 1.717 64.024 62.300 0.011 0.000 1.084 116 V CB 0.840 32.667 31.823 0.006 0.000 0.953 116 V HN 1.130 nan 8.190 nan 0.000 0.483 117 G N 4.149 112.949 108.800 0.000 0.000 2.176 117 G HA2 -0.184 3.776 3.960 0.000 0.000 0.253 117 G HA3 -0.184 3.776 3.960 0.000 0.000 0.253 117 G C 0.022 174.915 174.900 -0.012 0.000 0.979 117 G CA 0.132 45.228 45.100 -0.006 0.000 0.641 117 G HN 0.568 nan 8.290 nan 0.000 0.530 118 L N 1.802 123.017 121.223 -0.013 0.000 2.399 118 L HA 0.702 5.042 4.340 0.000 0.000 0.266 118 L C 1.119 177.957 176.870 -0.054 0.000 1.114 118 L CA -0.339 54.483 54.840 -0.029 0.000 0.804 118 L CB 1.540 43.590 42.059 -0.016 0.000 1.146 118 L HN 0.501 nan 8.230 nan 0.000 0.451 119 V N 1.985 121.852 119.914 -0.079 0.000 2.530 119 V HA 0.558 4.678 4.120 0.000 0.000 0.282 119 V C 0.587 176.590 176.094 -0.152 0.000 1.048 119 V CA -1.014 61.232 62.300 -0.090 0.000 0.997 119 V CB 0.479 32.253 31.823 -0.082 0.000 0.987 119 V HN 0.907 nan 8.190 nan 0.000 0.477 120 A N 6.303 129.049 122.820 -0.124 0.000 2.492 120 A HA 0.512 4.832 4.320 0.000 0.000 0.254 120 A C -0.967 176.489 177.584 -0.213 0.000 1.091 120 A CA -0.936 51.005 52.037 -0.161 0.000 0.768 120 A CB -0.010 18.958 19.000 -0.054 0.000 1.028 120 A HN 0.851 nan 8.150 nan 0.000 0.498 121 P HA 0.063 nan 4.420 nan 0.000 0.229 121 P C 0.012 177.333 177.300 0.034 0.000 1.160 121 P CA 0.792 63.706 63.100 -0.309 0.000 0.777 121 P CB 0.081 31.296 31.700 -0.810 0.000 0.814 122 V N -1.342 118.634 119.914 0.102 0.000 3.226 122 V HA 0.228 4.348 4.120 0.000 0.000 0.304 122 V C -0.807 175.330 176.094 0.071 0.000 1.336 122 V CA -0.976 61.390 62.300 0.110 0.000 1.066 122 V CB 2.006 33.920 31.823 0.151 0.000 1.087 122 V HN -0.256 nan 8.190 nan 0.000 0.451 123 D N 1.844 122.273 120.400 0.048 0.000 2.414 123 D HA 0.371 5.011 4.640 0.000 0.000 0.242 123 D C -0.155 176.174 176.300 0.048 0.000 1.129 123 D CA 0.301 54.324 54.000 0.037 0.000 0.885 123 D CB 1.585 42.400 40.800 0.025 0.000 1.198 123 D HN 0.578 nan 8.370 nan 0.000 0.437 124 V N -0.200 119.741 119.914 0.045 0.000 2.513 124 V HA 0.754 4.874 4.120 0.000 0.000 0.299 124 V C -0.121 175.999 176.094 0.042 0.000 1.035 124 V CA -0.665 61.667 62.300 0.053 0.000 0.889 124 V CB 1.727 33.587 31.823 0.061 0.000 0.988 124 V HN 0.228 nan 8.190 nan 0.000 0.440 125 V N 4.158 124.096 119.914 0.040 0.000 3.040 125 V HA 0.773 4.893 4.120 0.000 0.000 0.312 125 V C -0.212 175.904 176.094 0.037 0.000 1.115 125 V CA -0.327 61.993 62.300 0.033 0.000 0.998 125 V CB 2.336 34.173 31.823 0.023 0.000 1.042 125 V HN 1.167 nan 8.190 nan 0.000 0.433 126 V N 0.680 120.615 119.914 0.035 0.000 2.680 126 V HA 0.801 4.921 4.120 0.000 0.000 0.309 126 V C -2.798 173.306 176.094 0.016 0.000 1.052 126 V CA -2.358 59.961 62.300 0.033 0.000 0.908 126 V CB 1.817 33.667 31.823 0.046 0.000 1.001 126 V HN 0.709 nan 8.190 nan 0.000 0.431 127 P HA 0.503 nan 4.420 nan 0.000 0.282 127 P C -2.880 174.413 177.300 -0.011 0.000 1.259 127 P CA -2.073 61.026 63.100 -0.002 0.000 0.826 127 P CB 0.648 32.345 31.700 -0.004 0.000 1.064 128 P HA 0.409 nan 4.420 nan 0.000 0.276 128 P C 0.011 177.296 177.300 -0.026 0.000 1.244 128 P CA 0.418 63.507 63.100 -0.018 0.000 0.801 128 P CB 0.611 32.304 31.700 -0.012 0.000 1.006 129 G N 0.429 109.209 108.800 -0.035 0.000 2.347 129 G HA2 -0.079 3.881 3.960 0.000 0.000 0.477 129 G HA3 -0.079 3.881 3.960 0.000 0.000 0.477 129 G C -1.446 173.423 174.900 -0.053 0.000 1.349 129 G CA -0.957 44.121 45.100 -0.036 0.000 1.000 129 G HN 0.737 nan 8.290 nan 0.000 0.605 130 N N -0.521 118.151 118.700 -0.047 0.000 2.497 130 N HA 0.345 5.085 4.740 0.000 0.000 0.271 130 N C 1.974 177.444 175.510 -0.068 0.000 1.142 130 N CA 0.443 53.460 53.050 -0.055 0.000 0.965 130 N CB 0.836 39.300 38.487 -0.038 0.000 1.077 130 N HN 0.790 nan 8.380 nan 0.000 0.462 131 T N 0.895 115.390 114.554 -0.098 0.000 2.904 131 T HA 0.110 4.460 4.350 0.000 0.000 0.267 131 T C 1.443 176.105 174.700 -0.063 0.000 1.059 131 T CA 0.956 62.992 62.100 -0.107 0.000 1.137 131 T CB -0.248 68.513 68.868 -0.178 0.000 0.879 131 T HN 0.781 nan 8.240 nan 0.000 0.467 132 G N 0.829 109.598 108.800 -0.050 0.000 2.175 132 G HA2 -0.139 3.821 3.960 0.000 0.000 0.244 132 G HA3 -0.139 3.821 3.960 0.000 0.000 0.244 132 G C -0.125 174.762 174.900 -0.022 0.000 0.982 132 G CA 0.027 45.109 45.100 -0.030 0.000 0.641 132 G HN 0.544 nan 8.290 nan 0.000 0.527 133 L N 1.065 122.270 121.223 -0.030 0.000 2.357 133 L HA 0.539 4.879 4.340 0.000 0.000 0.273 133 L C 0.493 177.361 176.870 -0.004 0.000 1.080 133 L CA -0.387 54.447 54.840 -0.011 0.000 0.803 133 L CB 0.857 42.914 42.059 -0.002 0.000 1.174 133 L HN 0.040 nan 8.230 nan 0.000 0.443 134 D N 2.800 123.206 120.400 0.009 0.000 2.414 134 D HA 0.271 4.911 4.640 0.000 0.000 0.251 134 D C -2.055 174.260 176.300 0.024 0.000 1.252 134 D CA -0.811 53.197 54.000 0.012 0.000 0.999 134 D CB 0.173 40.981 40.800 0.013 0.000 1.093 134 D HN 0.322 nan 8.370 nan 0.000 0.515 135 P HA 0.135 nan 4.420 nan 0.000 0.268 135 P C -0.690 176.641 177.300 0.052 0.000 1.204 135 P CA 0.081 63.204 63.100 0.038 0.000 0.768 135 P CB 1.010 32.728 31.700 0.030 0.000 0.842 136 S N 0.636 116.381 115.700 0.076 0.000 3.241 136 S HA 0.110 4.580 4.470 0.000 0.000 0.305 136 S C -1.113 173.564 174.600 0.128 0.000 1.234 136 S CA -0.636 57.617 58.200 0.088 0.000 1.238 136 S CB 0.243 63.496 63.200 0.088 0.000 1.504 136 S HN 0.377 nan 8.310 nan 0.000 0.508 137 Q N 2.301 122.200 119.800 0.166 0.000 2.513 137 Q HA 0.158 4.498 4.340 0.000 0.000 0.227 137 Q C 0.566 176.762 176.000 0.328 0.000 1.257 137 Q CA 0.172 56.127 55.803 0.253 0.000 0.915 137 Q CB 0.324 29.279 28.738 0.362 0.000 1.507 137 Q HN 0.682 nan 8.270 nan 0.000 0.543 138 T N 0.112 114.828 114.554 0.270 0.000 2.995 138 T HA -0.113 4.237 4.350 0.000 0.000 0.269 138 T C 1.843 176.733 174.700 0.318 0.000 1.091 138 T CA 1.413 63.715 62.100 0.336 0.000 1.128 138 T CB 0.318 69.295 68.868 0.180 0.000 0.891 138 T HN 0.491 nan 8.240 nan 0.000 0.492 139 S N -0.284 115.522 115.700 0.175 0.000 2.400 139 S HA -0.072 4.398 4.470 0.000 0.000 0.232 139 S C 1.585 176.119 174.600 -0.110 0.000 1.025 139 S CA 1.078 59.285 58.200 0.011 0.000 0.993 139 S CB -0.600 62.546 63.200 -0.090 0.000 0.808 139 S HN 0.602 nan 8.310 nan 0.000 0.478 140 F N 0.724 120.638 119.950 -0.060 0.000 2.171 140 F HA 0.042 4.569 4.527 0.000 0.000 0.300 140 F C 1.762 177.375 175.800 -0.312 0.000 1.090 140 F CA 1.139 59.006 58.000 -0.222 0.000 1.293 140 F CB -0.601 38.189 39.000 -0.350 0.000 1.013 140 F HN 0.248 nan 8.300 nan 0.000 0.486 141 F N 0.194 120.234 119.950 0.149 0.000 2.134 141 F HA -0.228 4.299 4.527 0.000 0.000 0.299 141 F C 2.437 178.257 175.800 0.033 0.000 1.097 141 F CA 1.419 59.468 58.000 0.083 0.000 1.264 141 F CB -1.111 37.930 39.000 0.068 0.000 1.001 141 F HN -0.012 nan 8.300 nan 0.000 0.479 142 Q N -0.120 119.771 119.800 0.151 0.000 2.124 142 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 142 Q C 2.396 178.391 176.000 -0.008 0.000 0.977 142 Q CA 1.555 57.394 55.803 0.060 0.000 0.850 142 Q CB -0.448 28.306 28.738 0.027 0.000 0.901 142 Q HN 0.306 nan 8.270 nan 0.000 0.429 143 V N 1.337 121.202 119.914 -0.081 0.000 2.407 143 V HA -0.242 3.878 4.120 0.000 0.000 0.248 143 V C 2.084 178.144 176.094 -0.056 0.000 1.055 143 V CA 1.379 63.607 62.300 -0.119 0.000 1.049 143 V CB -0.458 31.218 31.823 -0.245 0.000 0.662 143 V HN 0.389 nan 8.190 nan 0.000 0.455 144 L N 0.366 121.573 121.223 -0.027 0.000 2.465 144 L HA -0.029 4.311 4.340 0.000 0.000 0.224 144 L C 1.279 178.166 176.870 0.027 0.000 1.145 144 L CA 1.119 55.963 54.840 0.007 0.000 0.834 144 L CB -0.169 41.902 42.059 0.020 0.000 0.944 144 L HN 0.670 nan 8.230 nan 0.000 0.451 145 N N -0.029 118.688 118.700 0.030 0.000 2.921 145 N HA -0.185 4.555 4.740 0.000 0.000 0.248 145 N C -0.752 174.794 175.510 0.059 0.000 1.118 145 N CA 0.491 53.561 53.050 0.034 0.000 0.740 145 N CB -1.690 36.810 38.487 0.022 0.000 1.091 145 N HN 0.340 nan 8.380 nan 0.000 0.553 146 I N 1.306 121.934 120.570 0.097 0.000 2.328 146 I HA 0.357 4.527 4.170 0.000 0.000 0.287 146 I C -1.965 174.212 176.117 0.101 0.000 1.012 146 I CA -1.850 59.519 61.300 0.115 0.000 1.195 146 I CB 1.499 39.620 38.000 0.202 0.000 1.350 146 I HN -0.074 nan 8.210 nan 0.000 0.464 147 P HA 0.105 nan 4.420 nan 0.000 0.271 147 P C -0.341 176.983 177.300 0.040 0.000 1.216 147 P CA 0.072 63.200 63.100 0.046 0.000 0.771 147 P CB 1.204 32.920 31.700 0.027 0.000 0.864 148 T N 1.191 115.769 114.554 0.041 0.000 2.843 148 T HA 0.602 4.952 4.350 0.000 0.000 0.302 148 T C -1.536 173.175 174.700 0.019 0.000 1.232 148 T CA -0.635 61.477 62.100 0.021 0.000 1.009 148 T CB 1.712 70.602 68.868 0.037 0.000 1.254 148 T HN 0.495 nan 8.240 nan 0.000 0.504 149 K N 1.838 122.240 120.400 0.003 0.000 2.578 149 K HA 0.605 4.925 4.320 0.000 0.000 0.287 149 K C -1.492 175.107 176.600 -0.002 0.000 1.010 149 K CA -0.884 55.407 56.287 0.006 0.000 0.889 149 K CB 1.353 33.855 32.500 0.003 0.000 1.514 149 K HN 0.446 nan 8.250 nan 0.000 0.424 150 I N 3.958 124.530 120.570 0.004 0.000 2.325 150 I HA 0.208 4.378 4.170 0.000 0.000 0.291 150 I C -0.625 175.490 176.117 -0.003 0.000 1.019 150 I CA -0.440 60.860 61.300 0.001 0.000 1.302 150 I CB 0.541 38.546 38.000 0.008 0.000 1.401 150 I HN 0.591 nan 8.210 nan 0.000 0.485 151 N N 6.685 125.379 118.700 -0.009 0.000 2.346 151 N HA 0.244 4.984 4.740 0.000 0.000 0.289 151 N C -0.430 175.074 175.510 -0.009 0.000 1.027 151 N CA -0.648 52.397 53.050 -0.009 0.000 0.864 151 N CB 1.948 40.428 38.487 -0.012 0.000 1.370 151 N HN 0.454 nan 8.380 nan 0.000 0.481 152 K N 1.077 121.473 120.400 -0.005 0.000 3.069 152 K HA -0.196 4.124 4.320 0.000 0.000 0.267 152 K C 0.702 177.300 176.600 -0.004 0.000 1.082 152 K CA 0.838 57.122 56.287 -0.005 0.000 0.782 152 K CB -1.784 30.712 32.500 -0.007 0.000 1.230 152 K HN 1.153 nan 8.250 nan 0.000 0.488 153 G N -0.244 108.555 108.800 -0.002 0.000 2.148 153 G HA2 -0.361 3.599 3.960 0.000 0.000 0.254 153 G HA3 -0.361 3.599 3.960 0.000 0.000 0.254 153 G C 0.098 174.997 174.900 -0.001 0.000 0.981 153 G CA 0.848 45.949 45.100 0.001 0.000 0.670 153 G HN 0.809 nan 8.290 nan 0.000 0.528 154 T N -2.807 111.743 114.554 -0.007 0.000 2.907 154 T HA 0.754 5.104 4.350 0.000 0.000 0.292 154 T C 0.050 174.736 174.700 -0.022 0.000 1.043 154 T CA -0.288 61.804 62.100 -0.014 0.000 1.003 154 T CB 2.422 71.278 68.868 -0.020 0.000 1.084 154 T HN 1.598 nan 8.240 nan 0.000 0.483 155 V N -0.295 119.598 119.914 -0.035 0.000 2.530 155 V HA 0.671 4.791 4.120 0.000 0.000 0.282 155 V C -0.013 176.023 176.094 -0.096 0.000 1.048 155 V CA -0.562 61.703 62.300 -0.058 0.000 0.997 155 V CB 0.617 32.400 31.823 -0.067 0.000 0.987 155 V HN 1.163 nan 8.190 nan 0.000 0.477 156 E N 4.023 124.172 120.200 -0.084 0.000 2.312 156 E HA 0.599 4.949 4.350 0.000 0.000 0.267 156 E C -1.243 175.304 176.600 -0.089 0.000 0.894 156 E CA -1.134 55.215 56.400 -0.086 0.000 0.773 156 E CB 2.429 32.100 29.700 -0.050 0.000 1.241 156 E HN 0.814 nan 8.360 nan 0.000 0.432 157 I N 5.280 125.794 120.570 -0.092 0.000 2.395 157 I HA 0.132 4.302 4.170 0.000 0.000 0.289 157 I C 1.478 177.575 176.117 -0.033 0.000 1.023 157 I CA -0.100 61.160 61.300 -0.066 0.000 1.350 157 I CB 1.108 39.069 38.000 -0.064 0.000 1.409 157 I HN 0.750 nan 8.210 nan 0.000 0.507 158 I N 3.724 124.285 120.570 -0.016 0.000 2.202 158 I HA -0.137 4.033 4.170 0.000 0.000 0.242 158 I C 0.994 177.107 176.117 -0.006 0.000 1.091 158 I CA 1.565 62.860 61.300 -0.008 0.000 1.368 158 I CB 0.379 38.379 38.000 0.000 0.000 1.058 158 I HN 0.669 nan 8.210 nan 0.000 0.410 159 T N -0.176 114.377 114.554 -0.001 0.000 2.821 159 T HA 0.422 4.772 4.350 0.000 0.000 0.306 159 T C -2.772 171.930 174.700 0.003 0.000 1.313 159 T CA -1.400 60.700 62.100 0.000 0.000 1.012 159 T CB 1.790 70.660 68.868 0.003 0.000 1.298 159 T HN -0.123 nan 8.240 nan 0.000 0.502 160 P HA 0.547 nan 4.420 nan 0.000 0.275 160 P C -1.207 176.099 177.300 0.011 0.000 1.228 160 P CA -0.330 62.774 63.100 0.007 0.000 0.786 160 P CB 1.297 32.999 31.700 0.004 0.000 0.927 161 V N 1.043 120.967 119.914 0.017 0.000 3.264 161 V HA 0.223 4.343 4.120 0.000 0.000 0.294 161 V C -1.327 174.781 176.094 0.023 0.000 1.429 161 V CA -0.853 61.458 62.300 0.018 0.000 1.053 161 V CB 2.297 34.133 31.823 0.021 0.000 1.128 161 V HN 0.605 nan 8.190 nan 0.000 0.452 162 E N 2.532 122.744 120.200 0.021 0.000 2.130 162 E HA 0.311 4.661 4.350 0.000 0.000 0.284 162 E C 0.467 177.083 176.600 0.027 0.000 1.018 162 E CA -0.184 56.230 56.400 0.024 0.000 0.817 162 E CB 1.506 31.217 29.700 0.019 0.000 1.078 162 E HN 0.704 nan 8.360 nan 0.000 0.396 163 L N 5.169 126.413 121.223 0.035 0.000 2.072 163 L HA 0.188 4.528 4.340 0.000 0.000 0.205 163 L C 0.143 177.030 176.870 0.029 0.000 1.079 163 L CA 1.068 55.931 54.840 0.038 0.000 0.752 163 L CB 0.339 42.430 42.059 0.052 0.000 0.906 163 L HN 0.594 nan 8.230 nan 0.000 0.436 164 I N -1.124 119.461 120.570 0.026 0.000 2.913 164 I HA 0.218 4.388 4.170 0.000 0.000 0.302 164 I C -0.747 175.380 176.117 0.015 0.000 1.246 164 I CA -0.795 60.516 61.300 0.018 0.000 1.010 164 I CB 2.374 40.383 38.000 0.016 0.000 1.259 164 I HN -0.160 nan 8.210 nan 0.000 0.434 165 K N 2.622 123.027 120.400 0.008 0.000 2.132 165 K HA 0.478 4.798 4.320 0.000 0.000 0.241 165 K C -0.703 175.897 176.600 -0.000 0.000 1.000 165 K CA -0.930 55.361 56.287 0.006 0.000 0.911 165 K CB 1.070 33.572 32.500 0.004 0.000 1.093 165 K HN 0.386 nan 8.250 nan 0.000 0.460 166 K N 0.147 120.548 120.400 0.001 0.000 2.448 166 K HA 0.070 4.390 4.320 0.000 0.000 0.278 166 K C 0.801 177.390 176.600 -0.017 0.000 1.009 166 K CA 0.750 57.033 56.287 -0.007 0.000 0.995 166 K CB 0.325 32.826 32.500 0.003 0.000 0.917 166 K HN 0.871 nan 8.250 nan 0.000 0.481 167 G N 2.058 110.837 108.800 -0.035 0.000 2.176 167 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 167 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 167 G C -0.582 174.299 174.900 -0.030 0.000 0.979 167 G CA 0.107 45.187 45.100 -0.034 0.000 0.641 167 G HN 0.646 nan 8.290 nan 0.000 0.530 168 D N 0.323 120.706 120.400 -0.028 0.000 2.198 168 D HA 0.549 5.189 4.640 0.000 0.000 0.247 168 D C 0.527 176.811 176.300 -0.027 0.000 1.010 168 D CA -0.395 53.593 54.000 -0.021 0.000 0.880 168 D CB 1.039 41.832 40.800 -0.011 0.000 1.209 168 D HN 0.616 nan 8.370 nan 0.000 0.451 169 K N -0.428 119.959 120.400 -0.021 0.000 2.237 169 K HA 0.449 4.769 4.320 0.000 0.000 0.270 169 K C -0.740 175.852 176.600 -0.013 0.000 1.015 169 K CA -0.715 55.559 56.287 -0.022 0.000 0.949 169 K CB 0.761 33.251 32.500 -0.017 0.000 0.976 169 K HN 0.078 nan 8.250 nan 0.000 0.472 170 V N 2.942 122.849 119.914 -0.012 0.000 2.406 170 V HA 0.254 4.374 4.120 0.000 0.000 0.272 170 V C 0.858 176.954 176.094 0.004 0.000 1.043 170 V CA -0.338 61.963 62.300 0.001 0.000 0.915 170 V CB 0.972 32.800 31.823 0.007 0.000 0.988 170 V HN 0.947 nan 8.190 nan 0.000 0.466 171 G N 2.701 111.506 108.800 0.007 0.000 2.569 171 G HA2 0.257 4.217 3.960 0.000 0.000 0.249 171 G HA3 0.257 4.217 3.960 0.000 0.000 0.249 171 G C 1.113 176.019 174.900 0.010 0.000 1.216 171 G CA 0.390 45.495 45.100 0.007 0.000 0.845 171 G HN 0.735 nan 8.290 nan 0.000 0.568 172 S N 0.269 115.975 115.700 0.009 0.000 2.368 172 S HA -0.179 4.291 4.470 0.000 0.000 0.225 172 S C 2.622 177.227 174.600 0.008 0.000 1.030 172 S CA 2.069 60.274 58.200 0.008 0.000 0.999 172 S CB -0.368 62.836 63.200 0.006 0.000 0.844 172 S HN 0.642 nan 8.310 nan 0.000 0.459 173 S N 0.659 116.369 115.700 0.015 0.000 2.368 173 S HA -0.121 4.349 4.470 0.000 0.000 0.225 173 S C 1.992 176.595 174.600 0.005 0.000 1.030 173 S CA 1.576 59.789 58.200 0.022 0.000 0.999 173 S CB -0.670 62.561 63.200 0.051 0.000 0.844 173 S HN 0.666 nan 8.310 nan 0.000 0.459 174 E N 0.647 120.855 120.200 0.013 0.000 2.051 174 E HA -0.126 4.224 4.350 0.000 0.000 0.192 174 E C 2.187 178.805 176.600 0.030 0.000 0.991 174 E CA 1.365 57.778 56.400 0.021 0.000 0.799 174 E CB -0.616 29.101 29.700 0.028 0.000 0.748 174 E HN 0.531 nan 8.360 nan 0.000 0.449 175 S N -0.093 115.623 115.700 0.027 0.000 2.370 175 S HA -0.149 4.321 4.470 0.000 0.000 0.226 175 S C 2.079 176.696 174.600 0.030 0.000 1.033 175 S CA 1.594 59.815 58.200 0.035 0.000 1.011 175 S CB -0.302 62.916 63.200 0.030 0.000 0.852 175 S HN 0.421 nan 8.310 nan 0.000 0.457 176 A N 1.444 124.267 122.820 0.005 0.000 1.902 176 A HA 0.052 4.372 4.320 0.000 0.000 0.217 176 A C 2.236 179.812 177.584 -0.013 0.000 1.181 176 A CA 1.474 53.502 52.037 -0.015 0.000 0.623 176 A CB -0.793 18.175 19.000 -0.052 0.000 0.818 176 A HN 0.584 nan 8.150 nan 0.000 0.443 177 L N -0.642 120.559 121.223 -0.036 0.000 2.093 177 L HA -0.144 4.196 4.340 0.000 0.000 0.208 177 L C 2.537 179.514 176.870 0.177 0.000 1.085 177 L CA 0.849 55.675 54.840 -0.023 0.000 0.755 177 L CB -0.598 41.320 42.059 -0.234 0.000 0.904 177 L HN 0.370 nan 8.230 nan 0.000 0.435 178 L N -0.183 121.119 121.223 0.132 0.000 2.046 178 L HA -0.198 4.142 4.340 0.000 0.000 0.208 178 L C 2.915 179.855 176.870 0.116 0.000 1.077 178 L CA 1.187 56.110 54.840 0.138 0.000 0.747 178 L CB -0.746 41.374 42.059 0.102 0.000 0.896 178 L HN 0.253 nan 8.230 nan 0.000 0.432 179 A N 0.277 123.150 122.820 0.089 0.000 1.902 179 A HA -0.220 4.100 4.320 0.000 0.000 0.217 179 A C 2.306 179.936 177.584 0.077 0.000 1.181 179 A CA 1.661 53.741 52.037 0.071 0.000 0.623 179 A CB -0.328 18.701 19.000 0.049 0.000 0.818 179 A HN 0.324 nan 8.150 nan 0.000 0.443 180 K N -0.244 120.216 120.400 0.100 0.000 2.097 180 K HA -0.030 4.290 4.320 0.000 0.000 0.206 180 K C 1.707 178.379 176.600 0.121 0.000 1.049 180 K CA 1.338 57.694 56.287 0.116 0.000 0.933 180 K CB -0.386 32.224 32.500 0.184 0.000 0.717 180 K HN 0.481 nan 8.250 nan 0.000 0.442 181 L N -0.411 120.901 121.223 0.148 0.000 2.201 181 L HA -0.063 4.277 4.340 0.000 0.000 0.212 181 L C 1.373 178.274 176.870 0.053 0.000 1.105 181 L CA 1.013 55.904 54.840 0.085 0.000 0.775 181 L CB -0.491 41.624 42.059 0.094 0.000 0.913 181 L HN 0.548 nan 8.230 nan 0.000 0.440 182 G N 0.418 109.254 108.800 0.061 0.000 2.131 182 G HA2 -0.248 3.712 3.960 0.000 0.000 0.223 182 G HA3 -0.248 3.712 3.960 0.000 0.000 0.223 182 G C 0.138 175.065 174.900 0.044 0.000 0.990 182 G CA -0.338 44.788 45.100 0.044 0.000 0.671 182 G HN 0.259 nan 8.290 nan 0.000 0.521 183 I N 0.608 121.212 120.570 0.057 0.000 2.416 183 I HA 0.379 4.549 4.170 0.000 0.000 0.288 183 I C 0.897 177.052 176.117 0.063 0.000 1.051 183 I CA -0.146 61.187 61.300 0.055 0.000 1.375 183 I CB 0.832 38.870 38.000 0.064 0.000 1.407 183 I HN 0.023 nan 8.210 nan 0.000 0.516 184 R N 7.319 127.852 120.500 0.054 0.000 2.443 184 R HA 0.265 4.605 4.340 0.000 0.000 0.287 184 R C -1.735 174.598 176.300 0.054 0.000 1.425 184 R CA -1.178 54.962 56.100 0.067 0.000 1.300 184 R CB 0.907 31.241 30.300 0.056 0.000 1.129 184 R HN 0.501 nan 8.270 nan 0.000 0.577 185 P HA -0.078 nan 4.420 nan 0.000 0.221 185 P C -0.004 177.299 177.300 0.005 0.000 1.155 185 P CA 0.669 63.804 63.100 0.058 0.000 0.812 185 P CB 0.331 32.089 31.700 0.096 0.000 0.801 186 F N 0.580 120.519 119.950 -0.017 0.000 2.399 186 F HA 0.521 5.048 4.527 0.000 0.000 0.328 186 F C 0.282 175.959 175.800 -0.206 0.000 1.084 186 F CA -1.173 56.729 58.000 -0.164 0.000 1.053 186 F CB 1.531 40.364 39.000 -0.277 0.000 1.209 186 F HN -0.288 nan 8.300 nan 0.000 0.502 187 S N 3.688 118.002 115.700 -2.310 0.000 2.449 187 S HA 0.615 5.085 4.470 0.000 0.000 0.310 187 S C -1.453 172.537 174.600 -1.016 0.000 1.096 187 S CA -0.211 57.291 58.200 -1.162 0.000 1.095 187 S CB 0.151 62.866 63.200 -0.809 0.000 1.007 187 S HN 0.482 nan 8.310 nan 0.000 0.474 188 Y N 1.612 121.804 120.300 -0.180 0.000 2.598 188 Y HA 0.841 5.391 4.550 0.000 0.000 0.340 188 Y C 0.885 176.790 175.900 0.009 0.000 1.038 188 Y CA -0.077 58.040 58.100 0.029 0.000 1.100 188 Y CB 2.323 40.849 38.460 0.111 0.000 1.281 188 Y HN 0.914 nan 8.280 nan 0.000 0.488 189 G N -0.143 108.796 108.800 0.231 0.000 2.333 189 G HA2 0.176 4.136 3.960 0.000 0.000 0.288 189 G HA3 0.176 4.136 3.960 0.000 0.000 0.288 189 G C -2.165 172.803 174.900 0.114 0.000 1.286 189 G CA -1.239 43.938 45.100 0.127 0.000 0.865 189 G HN 0.518 nan 8.290 nan 0.000 0.506 190 L N 1.748 123.014 121.223 0.071 0.000 2.385 190 L HA 0.310 4.651 4.340 0.000 0.000 0.285 190 L C 0.726 177.627 176.870 0.051 0.000 1.125 190 L CA -0.600 54.273 54.840 0.054 0.000 0.890 190 L CB 0.521 42.596 42.059 0.026 0.000 1.251 190 L HN 0.289 nan 8.230 nan 0.000 0.445 191 V N 4.351 124.303 119.914 0.063 0.000 2.694 191 V HA -0.111 4.009 4.120 0.000 0.000 0.306 191 V C 0.564 176.677 176.094 0.031 0.000 1.054 191 V CA 0.136 62.466 62.300 0.050 0.000 1.161 191 V CB 0.714 32.573 31.823 0.060 0.000 0.916 191 V HN 0.352 nan 8.190 nan 0.000 0.490 192 I N 5.180 125.765 120.570 0.024 0.000 2.325 192 I HA 0.183 4.353 4.170 0.000 0.000 0.291 192 I C 1.443 177.573 176.117 0.023 0.000 1.019 192 I CA 0.445 61.756 61.300 0.018 0.000 1.302 192 I CB 1.331 39.342 38.000 0.018 0.000 1.401 192 I HN 0.857 nan 8.210 nan 0.000 0.485 193 T N 2.006 116.570 114.554 0.018 0.000 2.937 193 T HA 0.129 4.479 4.350 0.000 0.000 0.260 193 T C 0.752 175.469 174.700 0.029 0.000 1.051 193 T CA 0.478 62.590 62.100 0.020 0.000 1.141 193 T CB -0.136 68.739 68.868 0.011 0.000 0.879 193 T HN 0.508 nan 8.240 nan 0.000 0.459 194 N N -1.301 117.419 118.700 0.033 0.000 2.859 194 N HA 0.501 5.241 4.740 0.000 0.000 0.250 194 N C -2.350 173.206 175.510 0.076 0.000 1.341 194 N CA -0.690 52.395 53.050 0.058 0.000 0.881 194 N CB 2.130 40.642 38.487 0.042 0.000 1.516 194 N HN 0.041 nan 8.380 nan 0.000 0.503 195 V N 2.002 122.001 119.914 0.141 0.000 2.709 195 V HA 0.460 4.580 4.120 0.000 0.000 0.308 195 V C -1.466 174.770 176.094 0.236 0.000 1.062 195 V CA -0.658 61.748 62.300 0.175 0.000 0.901 195 V CB 1.524 33.481 31.823 0.223 0.000 1.003 195 V HN 0.711 nan 8.190 nan 0.000 0.425 196 Y N 3.325 123.682 120.300 0.094 0.000 2.352 196 Y HA 0.770 5.320 4.550 0.000 0.000 0.339 196 Y C -0.796 175.191 175.900 0.145 0.000 0.992 196 Y CA -0.471 57.676 58.100 0.078 0.000 1.100 196 Y CB 1.643 40.121 38.460 0.031 0.000 1.192 196 Y HN 0.694 nan 8.280 nan 0.000 0.458 197 D N 3.058 122.981 120.400 -0.794 0.000 2.990 197 D HA 0.183 4.823 4.640 0.000 0.000 0.227 197 D C -0.704 175.188 176.300 -0.679 0.000 1.249 197 D CA 0.111 53.704 54.000 -0.679 0.000 0.891 197 D CB 2.106 42.820 40.800 -0.143 0.000 1.647 197 D HN 0.611 nan 8.370 nan 0.000 0.530 198 S N 2.428 117.821 115.700 -0.511 0.000 3.631 198 S HA -0.142 4.328 4.470 0.000 0.000 0.366 198 S C 1.125 175.703 174.600 -0.037 0.000 0.993 198 S CA 2.320 60.443 58.200 -0.129 0.000 1.167 198 S CB -1.588 61.592 63.200 -0.035 0.000 0.909 198 S HN 1.473 nan 8.310 nan 0.000 0.478 199 G N -0.974 107.886 108.800 0.100 0.000 2.179 199 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 199 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 199 G C 0.038 175.017 174.900 0.131 0.000 0.977 199 G CA 0.637 45.882 45.100 0.242 0.000 0.641 199 G HN 1.658 nan 8.290 nan 0.000 0.533 200 S N -1.018 114.651 115.700 -0.052 0.000 2.513 200 S HA 0.705 5.175 4.470 0.000 0.000 0.299 200 S C -0.178 174.126 174.600 -0.495 0.000 1.087 200 S CA -0.322 57.699 58.200 -0.298 0.000 1.012 200 S CB 1.986 64.939 63.200 -0.412 0.000 1.044 200 S HN 0.823 nan 8.310 nan 0.000 0.485 201 V N 5.273 124.866 119.914 -0.534 0.000 2.347 201 V HA 0.505 4.625 4.120 0.000 0.000 0.280 201 V C -1.111 174.598 176.094 -0.641 0.000 1.021 201 V CA -0.439 61.638 62.300 -0.371 0.000 0.847 201 V CB 0.431 32.179 31.823 -0.126 0.000 0.990 201 V HN 0.790 nan 8.190 nan 0.000 0.444 202 F N 3.091 123.066 119.950 0.042 0.000 2.444 202 F HA 0.555 5.082 4.527 0.000 0.000 0.342 202 F C 0.866 176.677 175.800 0.017 0.000 1.121 202 F CA -0.514 57.497 58.000 0.019 0.000 0.997 202 F CB 1.849 40.849 39.000 0.001 0.000 1.130 202 F HN 0.522 nan 8.300 nan 0.000 0.454 203 S N 3.005 118.809 115.700 0.174 0.000 2.652 203 S HA 0.391 4.861 4.470 0.000 0.000 0.270 203 S C -1.873 172.782 174.600 0.092 0.000 1.243 203 S CA -1.297 56.964 58.200 0.101 0.000 0.999 203 S CB 1.481 64.719 63.200 0.065 0.000 0.973 203 S HN 0.419 nan 8.310 nan 0.000 0.544 204 P HA -0.150 nan 4.420 nan 0.000 0.220 204 P C 1.391 178.712 177.300 0.035 0.000 1.148 204 P CA 1.158 64.284 63.100 0.043 0.000 0.803 204 P CB -0.121 31.598 31.700 0.031 0.000 0.782 205 E N 0.569 120.791 120.200 0.037 0.000 2.110 205 E HA -0.106 4.244 4.350 0.000 0.000 0.193 205 E C 1.882 178.501 176.600 0.031 0.000 0.988 205 E CA 1.286 57.704 56.400 0.030 0.000 0.804 205 E CB -1.517 28.200 29.700 0.029 0.000 0.745 205 E HN 0.093 nan 8.360 nan 0.000 0.458 206 V N 2.077 122.023 119.914 0.054 0.000 2.261 206 V HA -0.258 3.862 4.120 0.000 0.000 0.246 206 V C 2.737 178.830 176.094 -0.001 0.000 1.047 206 V CA 1.789 64.118 62.300 0.049 0.000 1.015 206 V CB -0.675 31.226 31.823 0.130 0.000 0.642 206 V HN 0.187 nan 8.190 nan 0.000 0.446 207 L N -0.655 120.572 121.223 0.006 0.000 2.093 207 L HA -0.051 4.289 4.340 0.000 0.000 0.208 207 L C 0.794 177.647 176.870 -0.029 0.000 1.085 207 L CA 0.896 55.721 54.840 -0.025 0.000 0.755 207 L CB -0.577 41.483 42.059 0.003 0.000 0.904 207 L HN 0.331 nan 8.230 nan 0.000 0.435 208 D N 1.591 121.983 120.400 -0.015 0.000 2.363 208 D HA 0.086 4.726 4.640 0.000 0.000 0.263 208 D C 0.054 176.340 176.300 -0.024 0.000 1.258 208 D CA 0.262 54.250 54.000 -0.021 0.000 0.907 208 D CB 1.907 42.699 40.800 -0.013 0.000 1.107 208 D HN -0.048 nan 8.370 nan 0.000 0.495 209 L N 3.682 124.885 121.223 -0.034 0.000 3.108 209 L HA 0.060 4.400 4.340 0.000 0.000 0.251 209 L C 1.031 177.881 176.870 -0.033 0.000 1.315 209 L CA 0.131 54.947 54.840 -0.040 0.000 1.048 209 L CB -0.620 41.406 42.059 -0.055 0.000 1.432 209 L HN 0.516 nan 8.230 nan 0.000 0.543 210 T N -0.118 114.422 114.554 -0.024 0.000 4.020 210 T HA -0.426 3.924 4.350 0.000 0.000 0.128 210 T C 1.162 175.848 174.700 -0.024 0.000 1.679 210 T CA 2.613 64.701 62.100 -0.019 0.000 0.878 210 T CB -0.406 68.456 68.868 -0.010 0.000 1.020 210 T HN 0.762 nan 8.240 nan 0.000 0.391 211 E N -2.307 117.881 120.200 -0.019 0.000 3.594 211 E HA -0.147 4.203 4.350 0.000 0.000 0.145 211 E C 0.908 177.496 176.600 -0.020 0.000 0.644 211 E CA 0.888 57.273 56.400 -0.025 0.000 2.943 211 E CB -1.566 28.112 29.700 -0.037 0.000 1.292 211 E HN 0.641 nan 8.360 nan 0.000 0.749 212 D N 1.009 121.399 120.400 -0.017 0.000 2.144 212 D HA -0.144 4.496 4.640 0.000 0.000 0.199 212 D C 1.437 177.740 176.300 0.006 0.000 0.984 212 D CA 1.739 55.734 54.000 -0.008 0.000 0.834 212 D CB -0.326 40.468 40.800 -0.010 0.000 0.955 212 D HN 0.365 nan 8.370 nan 0.000 0.465 213 D N 0.225 120.628 120.400 0.006 0.000 2.149 213 D HA -0.142 4.498 4.640 0.000 0.000 0.198 213 D C 2.139 178.456 176.300 0.029 0.000 0.990 213 D CA 0.516 54.524 54.000 0.014 0.000 0.839 213 D CB -0.131 40.674 40.800 0.008 0.000 0.948 213 D HN 0.048 nan 8.370 nan 0.000 0.460 214 L N -0.224 121.018 121.223 0.032 0.000 2.141 214 L HA -0.071 4.269 4.340 0.000 0.000 0.209 214 L C 2.386 179.316 176.870 0.100 0.000 1.094 214 L CA 0.921 55.797 54.840 0.060 0.000 0.763 214 L CB -0.218 41.875 42.059 0.056 0.000 0.908 214 L HN 0.203 nan 8.230 nan 0.000 0.437 215 M N -1.247 118.391 119.600 0.063 0.000 2.108 215 M HA -0.215 4.265 4.480 0.000 0.000 0.261 215 M C 2.088 178.468 176.300 0.134 0.000 1.066 215 M CA 1.533 56.887 55.300 0.089 0.000 1.107 215 M CB -0.613 32.004 32.600 0.028 0.000 1.356 215 M HN 0.200 nan 8.290 nan 0.000 0.406 216 E N 0.805 121.053 120.200 0.079 0.000 2.077 216 E HA -0.149 4.201 4.350 0.000 0.000 0.193 216 E C 1.914 178.550 176.600 0.060 0.000 0.989 216 E CA 1.278 57.715 56.400 0.062 0.000 0.800 216 E CB -0.360 29.361 29.700 0.034 0.000 0.746 216 E HN 0.532 nan 8.360 nan 0.000 0.452 217 K N 0.013 120.453 120.400 0.065 0.000 2.097 217 K HA -0.098 4.222 4.320 0.000 0.000 0.205 217 K C 2.029 178.662 176.600 0.055 0.000 1.050 217 K CA 0.790 57.107 56.287 0.049 0.000 0.938 217 K CB -0.244 32.282 32.500 0.044 0.000 0.718 217 K HN 0.027 nan 8.250 nan 0.000 0.442 218 F N 1.370 121.316 119.950 -0.007 0.000 2.102 218 F HA -0.226 4.301 4.527 0.000 0.000 0.298 218 F C 2.093 177.889 175.800 -0.007 0.000 1.105 218 F CA 1.589 59.585 58.000 -0.006 0.000 1.239 218 F CB -0.276 38.721 39.000 -0.006 0.000 0.991 218 F HN -0.030 nan 8.300 nan 0.000 0.474 219 A N -0.895 121.967 122.820 0.069 0.000 1.898 219 A HA -0.177 4.143 4.320 0.000 0.000 0.216 219 A C 2.330 179.851 177.584 -0.105 0.000 1.181 219 A CA 1.826 53.851 52.037 -0.021 0.000 0.620 219 A CB -1.432 17.618 19.000 0.083 0.000 0.819 219 A HN 0.476 nan 8.150 nan 0.000 0.442 220 S N -0.560 115.102 115.700 -0.063 0.000 2.356 220 S HA -0.036 4.434 4.470 0.000 0.000 0.223 220 S C 2.061 176.597 174.600 -0.107 0.000 1.032 220 S CA 1.818 59.978 58.200 -0.066 0.000 1.005 220 S CB -0.726 62.455 63.200 -0.032 0.000 0.867 220 S HN 0.679 nan 8.310 nan 0.000 0.449 221 G N 0.956 109.671 108.800 -0.142 0.000 2.421 221 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 221 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 221 G C 1.500 176.255 174.900 -0.242 0.000 1.171 221 G CA 1.171 46.170 45.100 -0.169 0.000 0.775 221 G HN 0.485 nan 8.290 nan 0.000 0.543 222 V N 0.837 120.504 119.914 -0.412 0.000 2.332 222 V HA -0.207 3.913 4.120 0.000 0.000 0.248 222 V C 2.958 178.928 176.094 -0.208 0.000 1.055 222 V CA 2.232 64.309 62.300 -0.372 0.000 1.038 222 V CB -0.822 30.679 31.823 -0.537 0.000 0.651 222 V HN 0.439 nan 8.190 nan 0.000 0.450 223 S N -0.698 114.902 115.700 -0.167 0.000 2.383 223 S HA -0.208 4.262 4.470 0.000 0.000 0.229 223 S C 1.989 176.532 174.600 -0.094 0.000 1.030 223 S CA 1.912 60.045 58.200 -0.111 0.000 1.002 223 S CB -0.318 62.834 63.200 -0.081 0.000 0.829 223 S HN 0.540 nan 8.310 nan 0.000 0.467 224 M N 0.198 119.742 119.600 -0.093 0.000 2.117 224 M HA -0.085 4.395 4.480 0.000 0.000 0.262 224 M C 2.112 178.371 176.300 -0.067 0.000 1.065 224 M CA 1.297 56.554 55.300 -0.071 0.000 1.114 224 M CB -0.654 31.907 32.600 -0.066 0.000 1.361 224 M HN 0.194 nan 8.290 nan 0.000 0.408 225 V N 0.580 120.442 119.914 -0.086 0.000 2.343 225 V HA -0.249 3.871 4.120 0.000 0.000 0.247 225 V C 2.689 178.752 176.094 -0.052 0.000 1.051 225 V CA 2.062 64.324 62.300 -0.063 0.000 1.036 225 V CB -1.150 30.621 31.823 -0.086 0.000 0.654 225 V HN 0.522 nan 8.190 nan 0.000 0.451 226 A N 0.689 123.459 122.820 -0.083 0.000 1.902 226 A HA -0.204 4.116 4.320 0.000 0.000 0.217 226 A C 2.547 180.074 177.584 -0.096 0.000 1.181 226 A CA 2.295 54.268 52.037 -0.106 0.000 0.623 226 A CB -0.793 18.121 19.000 -0.144 0.000 0.818 226 A HN 0.679 nan 8.150 nan 0.000 0.443 227 S N -0.147 115.508 115.700 -0.074 0.000 2.351 227 S HA -0.165 4.305 4.470 0.000 0.000 0.220 227 S C 1.775 176.359 174.600 -0.026 0.000 1.035 227 S CA 1.562 59.731 58.200 -0.051 0.000 1.031 227 S CB -1.205 61.970 63.200 -0.042 0.000 0.928 227 S HN 0.255 nan 8.310 nan 0.000 0.433 228 V N 1.957 121.861 119.914 -0.017 0.000 2.287 228 V HA -0.174 3.946 4.120 0.000 0.000 0.248 228 V C 2.977 179.090 176.094 0.033 0.000 1.053 228 V CA 2.221 64.524 62.300 0.006 0.000 1.027 228 V CB -1.175 30.648 31.823 -0.000 0.000 0.646 228 V HN 0.578 nan 8.190 nan 0.000 0.447 229 S N -0.568 115.148 115.700 0.028 0.000 2.382 229 S HA -0.159 4.311 4.470 0.000 0.000 0.228 229 S C 1.844 176.476 174.600 0.053 0.000 1.027 229 S CA 1.936 60.168 58.200 0.053 0.000 0.991 229 S CB -0.316 62.898 63.200 0.023 0.000 0.823 229 S HN 0.553 nan 8.310 nan 0.000 0.469 230 L N 0.866 122.103 121.223 0.024 0.000 2.007 230 L HA -0.030 4.310 4.340 0.000 0.000 0.205 230 L C 2.442 179.351 176.870 0.065 0.000 1.073 230 L CA 1.557 56.438 54.840 0.068 0.000 0.744 230 L CB -0.696 41.382 42.059 0.031 0.000 0.898 230 L HN 0.327 nan 8.230 nan 0.000 0.435 231 A N 0.763 123.606 122.820 0.038 0.000 1.902 231 A HA -0.196 4.124 4.320 0.000 0.000 0.217 231 A C 2.208 179.818 177.584 0.043 0.000 1.181 231 A CA 1.789 53.845 52.037 0.032 0.000 0.623 231 A CB -0.948 18.061 19.000 0.015 0.000 0.818 231 A HN 0.716 nan 8.150 nan 0.000 0.443 232 I N -3.043 117.560 120.570 0.056 0.000 2.315 232 I HA -0.028 4.142 4.170 0.000 0.000 0.248 232 I C 1.073 177.247 176.117 0.096 0.000 1.117 232 I CA 1.178 62.521 61.300 0.072 0.000 1.404 232 I CB -0.710 37.346 38.000 0.095 0.000 1.071 232 I HN 0.540 nan 8.210 nan 0.000 0.419 233 S N 0.550 116.313 115.700 0.105 0.000 3.688 233 S HA -0.274 4.196 4.470 0.000 0.000 0.561 233 S C -0.540 174.155 174.600 0.159 0.000 0.708 233 S CA 0.632 58.896 58.200 0.107 0.000 1.405 233 S CB -2.147 61.108 63.200 0.091 0.000 0.887 233 S HN 0.906 nan 8.310 nan 0.000 0.801 234 Y N 4.824 125.147 120.300 0.037 0.000 2.555 234 Y HA 0.436 4.986 4.550 0.000 0.000 0.307 234 Y C -2.642 173.276 175.900 0.032 0.000 1.138 234 Y CA -1.190 56.928 58.100 0.029 0.000 1.335 234 Y CB 1.344 39.816 38.460 0.019 0.000 1.115 234 Y HN 0.325 nan 8.280 nan 0.000 0.565 235 P HA 0.031 nan 4.420 nan 0.000 0.271 235 P C 0.562 177.702 177.300 -0.266 0.000 1.535 235 P CA 0.669 63.607 63.100 -0.271 0.000 0.820 235 P CB -0.652 30.974 31.700 -0.123 0.000 1.606 236 T N -2.628 111.711 114.554 -0.358 0.000 2.600 236 T HA -0.070 4.280 4.350 0.000 0.000 0.369 236 T C 1.469 176.111 174.700 -0.098 0.000 1.055 236 T CA -0.309 61.689 62.100 -0.169 0.000 1.051 236 T CB 0.265 69.061 68.868 -0.120 0.000 1.106 236 T HN -0.033 nan 8.240 nan 0.000 0.524 237 I N 0.204 120.747 120.570 -0.044 0.000 2.335 237 I HA -0.110 4.060 4.170 0.000 0.000 0.251 237 I C 2.462 178.588 176.117 0.015 0.000 1.129 237 I CA 1.784 63.075 61.300 -0.015 0.000 1.402 237 I CB -0.645 37.354 38.000 -0.002 0.000 1.069 237 I HN 0.817 nan 8.210 nan 0.000 0.424 238 A N -0.258 122.581 122.820 0.033 0.000 1.942 238 A HA 0.266 4.586 4.320 0.000 0.000 0.209 238 A C 2.336 180.030 177.584 0.183 0.000 1.214 238 A CA 0.720 52.808 52.037 0.085 0.000 0.686 238 A CB -0.682 18.348 19.000 0.050 0.000 0.871 238 A HN 0.418 nan 8.150 nan 0.000 0.460 239 A N 0.119 123.015 122.820 0.127 0.000 1.968 239 A HA 0.288 4.608 4.320 0.000 0.000 0.217 239 A C 2.399 180.117 177.584 0.223 0.000 1.169 239 A CA 1.688 53.815 52.037 0.150 0.000 0.638 239 A CB -0.849 18.178 19.000 0.045 0.000 0.812 239 A HN 0.940 nan 8.150 nan 0.000 0.446 240 A N 0.660 123.552 122.820 0.120 0.000 1.883 240 A HA -0.079 4.241 4.320 0.000 0.000 0.217 240 A C 0.276 177.897 177.584 0.062 0.000 1.186 240 A CA 1.973 54.050 52.037 0.066 0.000 0.624 240 A CB -1.730 17.276 19.000 0.011 0.000 0.822 240 A HN 0.455 nan 8.150 nan 0.000 0.444 241 P HA -0.097 nan 4.420 nan 0.000 0.218 241 P C 0.617 177.847 177.300 -0.118 0.000 1.149 241 P CA 1.479 64.513 63.100 -0.111 0.000 0.817 241 P CB -0.219 31.309 31.700 -0.287 0.000 0.785 242 H N -0.724 118.381 119.070 0.058 0.000 2.389 242 H HA -0.087 4.469 4.556 0.000 0.000 0.299 242 H C 1.987 177.333 175.328 0.031 0.000 1.081 242 H CA 1.676 57.746 56.048 0.038 0.000 1.345 242 H CB -1.064 28.712 29.762 0.024 0.000 1.393 242 H HN 0.198 nan 8.280 nan 0.000 0.520 243 M N -0.982 118.707 119.600 0.149 0.000 2.159 243 M HA -0.105 4.375 4.480 0.000 0.000 0.263 243 M C 1.849 178.188 176.300 0.065 0.000 1.063 243 M CA 1.630 56.990 55.300 0.100 0.000 1.110 243 M CB -0.517 32.148 32.600 0.107 0.000 1.374 243 M HN 0.150 nan 8.290 nan 0.000 0.411 244 F N 1.777 121.747 119.950 0.033 0.000 2.134 244 F HA -0.021 4.506 4.527 0.000 0.000 0.299 244 F C 1.654 177.492 175.800 0.064 0.000 1.097 244 F CA 1.394 59.414 58.000 0.034 0.000 1.264 244 F CB -0.632 38.372 39.000 0.007 0.000 1.001 244 F HN 0.152 nan 8.300 nan 0.000 0.479 245 L N 0.365 121.292 121.223 -0.494 0.000 2.083 245 L HA -0.259 4.081 4.340 0.000 0.000 0.209 245 L C 2.559 179.292 176.870 -0.228 0.000 1.083 245 L CA 1.684 56.306 54.840 -0.363 0.000 0.752 245 L CB -1.098 40.888 42.059 -0.122 0.000 0.899 245 L HN 0.304 nan 8.230 nan 0.000 0.433 246 N N 0.524 119.143 118.700 -0.135 0.000 2.104 246 N HA -0.173 4.567 4.740 0.000 0.000 0.190 246 N C 1.864 177.308 175.510 -0.110 0.000 1.024 246 N CA 1.552 54.552 53.050 -0.084 0.000 0.853 246 N CB -0.040 38.431 38.487 -0.027 0.000 1.008 246 N HN 0.380 nan 8.380 nan 0.000 0.424 247 G N -0.526 108.194 108.800 -0.133 0.000 2.418 247 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 247 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 247 G C 1.412 176.210 174.900 -0.171 0.000 1.158 247 G CA 0.520 45.550 45.100 -0.117 0.000 0.771 247 G HN 0.391 nan 8.290 nan 0.000 0.545 248 Y N 1.223 121.329 120.300 -0.323 0.000 2.200 248 Y HA -0.016 4.534 4.550 0.000 0.000 0.290 248 Y C 2.897 178.708 175.900 -0.148 0.000 1.137 248 Y CA 1.811 59.764 58.100 -0.244 0.000 1.163 248 Y CB 0.045 38.322 38.460 -0.305 0.000 0.988 248 Y HN 0.122 nan 8.280 nan 0.000 0.518 249 K N -0.299 120.025 120.400 -0.125 0.000 2.097 249 K HA -0.178 4.142 4.320 0.000 0.000 0.206 249 K C 1.646 178.159 176.600 -0.145 0.000 1.049 249 K CA 1.496 57.729 56.287 -0.091 0.000 0.933 249 K CB -0.168 32.295 32.500 -0.062 0.000 0.717 249 K HN 0.289 nan 8.250 nan 0.000 0.442 250 N N 0.425 119.029 118.700 -0.161 0.000 2.142 250 N HA -0.116 4.624 4.740 0.000 0.000 0.186 250 N C 1.781 177.179 175.510 -0.187 0.000 1.023 250 N CA 0.849 53.816 53.050 -0.137 0.000 0.852 250 N CB -0.417 38.008 38.487 -0.102 0.000 0.998 250 N HN -0.076 nan 8.380 nan 0.000 0.424 251 V N 1.062 120.787 119.914 -0.315 0.000 2.307 251 V HA -0.135 3.985 4.120 0.000 0.000 0.245 251 V C 2.262 178.103 176.094 -0.422 0.000 1.045 251 V CA 0.997 63.047 62.300 -0.418 0.000 1.024 251 V CB -0.528 30.902 31.823 -0.654 0.000 0.651 251 V HN 0.211 nan 8.190 nan 0.000 0.449 252 L N 0.953 121.874 121.223 -0.503 0.000 2.046 252 L HA -0.079 4.261 4.340 0.000 0.000 0.208 252 L C 2.434 179.247 176.870 -0.094 0.000 1.077 252 L CA 2.339 57.057 54.840 -0.203 0.000 0.747 252 L CB -1.123 40.930 42.059 -0.009 0.000 0.896 252 L HN 0.225 nan 8.230 nan 0.000 0.432 253 A N -0.870 121.887 122.820 -0.105 0.000 1.859 253 A HA -0.214 4.106 4.320 0.000 0.000 0.217 253 A C 2.310 179.858 177.584 -0.060 0.000 1.198 253 A CA 2.376 54.374 52.037 -0.065 0.000 0.629 253 A CB -1.348 17.613 19.000 -0.066 0.000 0.830 253 A HN 0.290 nan 8.150 nan 0.000 0.446 254 V N -0.057 119.806 119.914 -0.085 0.000 2.380 254 V HA -0.320 3.800 4.120 0.000 0.000 0.251 254 V C 3.027 179.105 176.094 -0.026 0.000 1.063 254 V CA 2.063 64.328 62.300 -0.059 0.000 1.055 254 V CB -1.201 30.579 31.823 -0.073 0.000 0.657 254 V HN 0.662 nan 8.190 nan 0.000 0.455 255 A N 0.199 123.004 122.820 -0.025 0.000 1.978 255 A HA -0.185 4.135 4.320 0.000 0.000 0.220 255 A C 2.428 180.022 177.584 0.017 0.000 1.170 255 A CA 2.278 54.321 52.037 0.011 0.000 0.636 255 A CB -0.735 18.276 19.000 0.017 0.000 0.810 255 A HN 0.702 nan 8.150 nan 0.000 0.448 256 V N -1.528 118.388 119.914 0.004 0.000 2.358 256 V HA -0.223 3.897 4.120 0.000 0.000 0.246 256 V C 2.114 178.214 176.094 0.011 0.000 1.047 256 V CA 2.519 64.824 62.300 0.008 0.000 1.035 256 V CB -0.851 30.974 31.823 0.003 0.000 0.658 256 V HN 0.678 nan 8.190 nan 0.000 0.452 257 E N 0.548 120.752 120.200 0.008 0.000 2.106 257 E HA -0.093 4.257 4.350 0.000 0.000 0.192 257 E C 1.524 178.133 176.600 0.015 0.000 0.984 257 E CA 1.338 57.743 56.400 0.008 0.000 0.806 257 E CB -0.163 29.539 29.700 0.003 0.000 0.750 257 E HN 0.722 nan 8.360 nan 0.000 0.458 258 T N 0.246 114.814 114.554 0.022 0.000 3.141 258 T HA 0.024 4.374 4.350 0.000 0.000 0.391 258 T C 0.462 175.190 174.700 0.046 0.000 1.170 258 T CA 0.105 62.224 62.100 0.033 0.000 1.054 258 T CB 0.275 69.167 68.868 0.040 0.000 1.487 258 T HN 0.086 nan 8.240 nan 0.000 0.530 259 E N -0.252 119.989 120.200 0.069 0.000 3.632 259 E HA 0.111 4.461 4.350 0.000 0.000 0.149 259 E C -1.574 175.114 176.600 0.146 0.000 0.970 259 E CA -0.269 56.181 56.400 0.084 0.000 1.498 259 E CB 0.222 29.950 29.700 0.046 0.000 1.095 259 E HN 0.436 nan 8.360 nan 0.000 0.399 260 Y N 1.158 121.474 120.300 0.028 0.000 2.320 260 Y HA 0.361 4.911 4.550 0.000 0.000 0.334 260 Y C 0.130 176.066 175.900 0.060 0.000 1.055 260 Y CA -1.176 56.954 58.100 0.050 0.000 1.143 260 Y CB 1.151 39.651 38.460 0.066 0.000 1.193 260 Y HN -0.224 nan 8.280 nan 0.000 0.477 261 S N 6.903 122.742 115.700 0.231 0.000 2.452 261 S HA 0.363 4.833 4.470 0.000 0.000 0.284 261 S C -1.044 173.241 174.600 -0.525 0.000 1.171 261 S CA -0.281 57.874 58.200 -0.075 0.000 1.064 261 S CB 0.342 63.524 63.200 -0.031 0.000 0.967 261 S HN 0.654 nan 8.310 nan 0.000 0.484 262 Y N 0.000 119.887 120.300 -0.689 0.000 2.660 262 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 262 Y CA 0.000 57.702 58.100 -0.663 0.000 1.940 262 Y CB 0.000 37.904 38.460 -0.927 0.000 1.050 262 Y HN 0.000 nan 8.280 nan 0.000 0.758