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 2dsc_1_A DATA FIRST_RESID 14 DATA SEQUENCE KQYIISEELI SEGKWVKLEK TTYMDPTGKT RTWESVKRTT RKEQTADGVA DATA SEQUENCE VIPVLQRTLH YECIVLVKQF RPPMGGYCIE FPAGLIDDGE TPEAAALREL DATA SEQUENCE EEETGYKGDI AECSPAVCMD PGLSNCTIHI VTVTINGDDA ENARPKPKPG DATA SEQUENCE DGEFVEVISL PKNDLLQRLD ALVAEEHLTV DARVYSYALA LKHAN 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.675 176.600 0.126 0.000 0.988 14 K CA 0.000 56.352 56.287 0.108 0.000 0.838 14 K CB 0.000 32.530 32.500 0.051 0.000 1.064 15 Q N 0.014 119.853 119.800 0.064 0.000 2.214 15 Q HA 0.523 4.862 4.340 -0.001 0.000 0.251 15 Q C -1.092 174.940 176.000 0.053 0.000 0.936 15 Q CA -1.029 54.749 55.803 -0.042 0.000 0.894 15 Q CB 1.681 30.397 28.738 -0.036 0.000 1.252 15 Q HN 0.306 nan 8.270 nan 0.000 0.448 16 Y N -2.213 118.130 120.300 0.072 0.000 2.641 16 Y HA 0.446 4.996 4.550 -0.001 0.000 0.333 16 Y C -1.221 174.736 175.900 0.094 0.000 1.174 16 Y CA -1.532 56.596 58.100 0.048 0.000 1.057 16 Y CB 0.485 38.964 38.460 0.031 0.000 1.322 16 Y HN 0.349 nan 8.280 nan 0.000 0.457 17 I N 3.172 123.901 120.570 0.265 0.000 2.588 17 I HA 0.113 4.283 4.170 -0.001 0.000 0.283 17 I C 0.794 177.073 176.117 0.270 0.000 1.119 17 I CA 0.202 61.628 61.300 0.210 0.000 1.419 17 I CB 0.831 38.906 38.000 0.125 0.000 1.394 17 I HN 0.893 nan 8.210 nan 0.000 0.562 18 I N 3.480 124.172 120.570 0.204 0.000 3.039 18 I HA -0.026 4.143 4.170 -0.001 0.000 0.270 18 I C 0.492 176.680 176.117 0.118 0.000 1.150 18 I CA 0.600 62.006 61.300 0.176 0.000 1.448 18 I CB 0.405 38.478 38.000 0.122 0.000 1.197 18 I HN 0.775 nan 8.210 nan 0.000 0.450 19 S N -0.251 115.513 115.700 0.107 0.000 2.597 19 S HA 0.405 4.875 4.470 -0.001 0.000 0.274 19 S C -1.143 173.508 174.600 0.085 0.000 1.132 19 S CA -1.001 57.248 58.200 0.082 0.000 0.835 19 S CB 1.722 64.960 63.200 0.064 0.000 1.092 19 S HN 0.095 nan 8.310 nan 0.000 0.457 20 E N 0.610 120.852 120.200 0.069 0.000 2.220 20 E HA 0.355 4.704 4.350 -0.001 0.000 0.256 20 E C -1.324 175.309 176.600 0.055 0.000 0.881 20 E CA -0.348 56.093 56.400 0.069 0.000 0.766 20 E CB 1.922 31.659 29.700 0.061 0.000 1.187 20 E HN 0.643 nan 8.360 nan 0.000 0.419 21 E N 4.600 124.834 120.200 0.056 0.000 2.134 21 E HA 0.212 4.562 4.350 -0.001 0.000 0.278 21 E C -0.756 175.868 176.600 0.041 0.000 0.959 21 E CA -0.659 55.767 56.400 0.043 0.000 0.783 21 E CB 1.056 30.780 29.700 0.040 0.000 1.095 21 E HN 0.476 nan 8.360 nan 0.000 0.399 22 L N 6.409 127.652 121.223 0.033 0.000 2.477 22 L HA 0.087 4.426 4.340 -0.001 0.000 0.272 22 L C 0.592 177.478 176.870 0.026 0.000 1.157 22 L CA 0.026 54.883 54.840 0.029 0.000 0.889 22 L CB 0.373 42.446 42.059 0.022 0.000 1.158 22 L HN 0.807 nan 8.230 nan 0.000 0.473 23 I N 2.656 123.243 120.570 0.028 0.000 2.368 23 I HA 0.035 4.204 4.170 -0.001 0.000 0.238 23 I C 0.857 176.986 176.117 0.020 0.000 1.076 23 I CA 0.529 61.842 61.300 0.023 0.000 1.397 23 I CB 0.124 38.139 38.000 0.024 0.000 1.141 23 I HN 0.606 nan 8.210 nan 0.000 0.430 24 S N -0.077 115.637 115.700 0.022 0.000 2.546 24 S HA 0.415 4.884 4.470 -0.001 0.000 0.274 24 S C -1.275 173.339 174.600 0.023 0.000 1.121 24 S CA -0.583 57.630 58.200 0.020 0.000 0.887 24 S CB 1.738 64.950 63.200 0.021 0.000 1.094 24 S HN 0.285 nan 8.310 nan 0.000 0.474 25 E N 2.273 122.485 120.200 0.019 0.000 2.278 25 E HA 0.603 4.953 4.350 -0.001 0.000 0.272 25 E C -0.084 176.524 176.600 0.014 0.000 0.890 25 E CA -0.781 55.629 56.400 0.017 0.000 0.770 25 E CB 1.280 30.984 29.700 0.006 0.000 1.212 25 E HN 0.710 nan 8.360 nan 0.000 0.415 26 G N 2.493 111.310 108.800 0.027 0.000 2.702 26 G HA2 0.125 4.085 3.960 -0.001 0.000 0.254 26 G HA3 0.125 4.085 3.960 -0.001 0.000 0.254 26 G C 0.314 175.201 174.900 -0.023 0.000 1.380 26 G CA -0.383 44.736 45.100 0.032 0.000 1.042 26 G HN 0.579 nan 8.290 nan 0.000 0.557 27 K N -1.587 118.778 120.400 -0.058 0.000 2.365 27 K HA 0.075 4.395 4.320 -0.001 0.000 0.197 27 K C 1.229 177.505 176.600 -0.540 0.000 1.042 27 K CA 0.681 56.774 56.287 -0.324 0.000 0.987 27 K CB 0.034 32.288 32.500 -0.410 0.000 0.779 27 K HN 0.622 nan 8.250 nan 0.000 0.484 28 W N -0.531 120.776 121.300 0.011 0.000 3.231 28 W HA 0.242 4.901 4.660 -0.001 0.000 0.234 28 W C -0.188 176.338 176.519 0.011 0.000 1.099 28 W CA -0.515 56.836 57.345 0.010 0.000 1.467 28 W CB 0.803 30.269 29.460 0.010 0.000 0.800 28 W HN -0.334 nan 8.180 nan 0.000 0.739 29 V N 1.885 121.934 119.914 0.224 0.000 2.914 29 V HA 0.529 4.649 4.120 -0.001 0.000 0.314 29 V C -0.282 175.863 176.094 0.084 0.000 1.084 29 V CA -1.235 61.146 62.300 0.136 0.000 0.963 29 V CB 1.916 33.811 31.823 0.121 0.000 1.025 29 V HN -0.020 nan 8.190 nan 0.000 0.432 30 K N 2.492 122.931 120.400 0.065 0.000 2.477 30 K HA 0.851 5.171 4.320 -0.001 0.000 0.255 30 K C -1.925 174.704 176.600 0.048 0.000 0.952 30 K CA -0.894 55.422 56.287 0.048 0.000 0.826 30 K CB 2.610 35.132 32.500 0.037 0.000 1.331 30 K HN 0.430 nan 8.250 nan 0.000 0.437 31 L N 1.382 122.631 121.223 0.043 0.000 2.341 31 L HA 0.486 4.826 4.340 -0.001 0.000 0.278 31 L C -1.176 175.721 176.870 0.046 0.000 1.005 31 L CA 0.129 54.995 54.840 0.044 0.000 0.818 31 L CB 1.560 43.640 42.059 0.035 0.000 1.259 31 L HN 0.853 nan 8.230 nan 0.000 0.418 32 E N 3.027 123.263 120.200 0.060 0.000 2.359 32 E HA 0.399 4.749 4.350 -0.001 0.000 0.266 32 E C -1.442 175.206 176.600 0.081 0.000 0.920 32 E CA -1.086 55.352 56.400 0.064 0.000 0.788 32 E CB 2.426 32.166 29.700 0.068 0.000 1.279 32 E HN 0.379 nan 8.360 nan 0.000 0.438 33 K N 1.377 121.824 120.400 0.078 0.000 2.293 33 K HA 0.283 4.603 4.320 -0.001 0.000 0.267 33 K C -1.236 175.438 176.600 0.123 0.000 1.010 33 K CA -0.214 56.128 56.287 0.093 0.000 0.875 33 K CB 0.993 33.532 32.500 0.064 0.000 1.106 33 K HN 0.373 nan 8.250 nan 0.000 0.450 34 T N 3.014 117.681 114.554 0.188 0.000 2.767 34 T HA 0.229 4.579 4.350 -0.001 0.000 0.284 34 T C -0.555 174.305 174.700 0.266 0.000 0.973 34 T CA -0.395 61.835 62.100 0.217 0.000 0.996 34 T CB 1.409 70.420 68.868 0.239 0.000 0.927 34 T HN 0.466 nan 8.240 nan 0.000 0.456 35 T N 4.380 119.052 114.554 0.197 0.000 2.779 35 T HA 0.623 4.972 4.350 -0.001 0.000 0.280 35 T C -0.897 173.910 174.700 0.177 0.000 0.987 35 T CA -0.636 61.544 62.100 0.134 0.000 0.966 35 T CB 0.291 69.195 68.868 0.060 0.000 0.933 35 T HN 0.646 nan 8.240 nan 0.000 0.442 36 Y N 0.395 120.693 120.300 -0.004 0.000 2.615 36 Y HA 0.748 5.298 4.550 -0.000 0.000 0.341 36 Y C -0.880 174.926 175.900 -0.157 0.000 1.089 36 Y CA -1.775 56.276 58.100 -0.081 0.000 1.049 36 Y CB 1.623 40.027 38.460 -0.093 0.000 1.296 36 Y HN 0.524 nan 8.280 nan 0.000 0.470 37 M N 3.694 123.131 119.600 -0.272 0.000 2.238 37 M HA 0.307 4.787 4.480 -0.001 0.000 0.350 37 M C -1.316 174.856 176.300 -0.212 0.000 1.138 37 M CA -0.548 54.523 55.300 -0.382 0.000 1.040 37 M CB 0.965 33.189 32.600 -0.627 0.000 1.639 37 M HN 0.997 nan 8.290 nan 0.000 0.451 38 D N 5.114 125.425 120.400 -0.149 0.000 2.423 38 D HA 0.396 5.035 4.640 -0.001 0.000 0.255 38 D C -2.336 173.937 176.300 -0.046 0.000 1.174 38 D CA -1.684 52.308 54.000 -0.014 0.000 1.008 38 D CB -0.034 40.774 40.800 0.013 0.000 1.101 38 D HN 0.283 nan 8.370 nan 0.000 0.516 39 P HA -0.164 nan 4.420 nan 0.000 0.217 39 P C 1.191 178.490 177.300 -0.002 0.000 1.148 39 P CA 2.338 65.437 63.100 -0.001 0.000 0.828 39 P CB -0.176 31.530 31.700 0.010 0.000 0.783 40 T N -5.602 108.947 114.554 -0.009 0.000 3.085 40 T HA 0.222 4.571 4.350 -0.001 0.000 0.263 40 T C 1.566 176.258 174.700 -0.013 0.000 1.127 40 T CA 0.813 62.909 62.100 -0.007 0.000 1.103 40 T CB -0.806 68.058 68.868 -0.008 0.000 0.921 40 T HN 0.253 nan 8.240 nan 0.000 0.510 41 G N 0.946 109.728 108.800 -0.030 0.000 2.176 41 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.232 41 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.232 41 G C -0.035 174.832 174.900 -0.054 0.000 0.986 41 G CA 0.094 45.176 45.100 -0.030 0.000 0.643 41 G HN 0.874 nan 8.290 nan 0.000 0.522 42 K N 1.314 121.673 120.400 -0.069 0.000 2.270 42 K HA 0.555 4.875 4.320 -0.001 0.000 0.276 42 K C 0.183 176.693 176.600 -0.150 0.000 1.023 42 K CA 0.102 56.338 56.287 -0.085 0.000 0.955 42 K CB 0.505 32.964 32.500 -0.069 0.000 0.975 42 K HN -0.006 nan 8.250 nan 0.000 0.471 43 T N 4.697 119.165 114.554 -0.143 0.000 2.794 43 T HA 0.292 4.641 4.350 -0.001 0.000 0.296 43 T C -0.341 174.206 174.700 -0.254 0.000 0.949 43 T CA -0.281 61.700 62.100 -0.199 0.000 1.101 43 T CB 0.385 69.184 68.868 -0.116 0.000 0.905 43 T HN 0.539 nan 8.240 nan 0.000 0.516 44 R N 1.153 121.369 120.500 -0.472 0.000 2.912 44 R HA 0.730 5.070 4.340 -0.001 0.000 0.262 44 R C -0.186 175.877 176.300 -0.396 0.000 1.057 44 R CA -0.949 54.877 56.100 -0.457 0.000 0.981 44 R CB 1.874 31.826 30.300 -0.579 0.000 1.201 44 R HN 0.707 nan 8.270 nan 0.000 0.484 45 T N -2.785 111.735 114.554 -0.056 0.000 2.916 45 T HA 0.597 4.946 4.350 -0.001 0.000 0.292 45 T C -1.056 173.909 174.700 0.441 0.000 1.064 45 T CA -0.809 61.388 62.100 0.162 0.000 1.011 45 T CB 2.214 71.129 68.868 0.079 0.000 1.152 45 T HN 0.570 nan 8.240 nan 0.000 0.510 46 W N 0.437 121.842 121.300 0.175 0.000 3.296 46 W HA 0.371 5.031 4.660 -0.001 0.000 0.314 46 W C -1.649 174.916 176.519 0.076 0.000 1.238 46 W CA -0.639 56.789 57.345 0.139 0.000 1.193 46 W CB 1.995 31.546 29.460 0.151 0.000 1.383 46 W HN 0.892 nan 8.180 nan 0.000 0.545 47 E N 2.765 122.931 120.200 -0.057 0.000 2.081 47 E HA 0.350 4.700 4.350 -0.001 0.000 0.276 47 E C -0.475 176.227 176.600 0.169 0.000 0.950 47 E CA -0.173 56.242 56.400 0.024 0.000 0.776 47 E CB 1.687 31.331 29.700 -0.094 0.000 1.094 47 E HN 0.094 nan 8.360 nan 0.000 0.402 48 S N 1.571 117.401 115.700 0.217 0.000 2.578 48 S HA 0.498 4.967 4.470 -0.001 0.000 0.301 48 S C -0.237 174.434 174.600 0.119 0.000 1.091 48 S CA -0.802 57.526 58.200 0.213 0.000 1.032 48 S CB 1.815 65.131 63.200 0.193 0.000 1.064 48 S HN 0.206 nan 8.310 nan 0.000 0.508 49 V N 2.399 122.374 119.914 0.102 0.000 2.513 49 V HA 0.577 4.697 4.120 -0.001 0.000 0.299 49 V C -0.304 175.828 176.094 0.062 0.000 1.035 49 V CA -0.607 61.736 62.300 0.072 0.000 0.889 49 V CB 1.642 33.503 31.823 0.063 0.000 0.988 49 V HN 0.777 nan 8.190 nan 0.000 0.440 50 K N 3.051 123.485 120.400 0.057 0.000 2.502 50 K HA 0.590 4.910 4.320 -0.001 0.000 0.257 50 K C -0.980 175.656 176.600 0.060 0.000 0.938 50 K CA -0.976 55.342 56.287 0.052 0.000 0.819 50 K CB 3.047 35.574 32.500 0.045 0.000 1.333 50 K HN 0.531 nan 8.250 nan 0.000 0.434 51 R N 0.434 120.972 120.500 0.064 0.000 2.441 51 R HA 0.098 4.438 4.340 -0.001 0.000 0.284 51 R C 1.177 177.520 176.300 0.071 0.000 1.070 51 R CA -0.004 56.150 56.100 0.089 0.000 1.047 51 R CB 0.798 31.158 30.300 0.100 0.000 1.016 51 R HN 0.784 nan 8.270 nan 0.000 0.477 52 T N -3.164 111.433 114.554 0.071 0.000 3.088 52 T HA -0.088 4.262 4.350 -0.001 0.000 0.259 52 T C 1.456 176.159 174.700 0.006 0.000 1.122 52 T CA 0.996 63.107 62.100 0.019 0.000 1.095 52 T CB -0.046 68.806 68.868 -0.027 0.000 0.930 52 T HN 0.692 nan 8.240 nan 0.000 0.508 53 T N -0.903 113.680 114.554 0.049 0.000 3.144 53 T HA 0.237 4.586 4.350 -0.001 0.000 0.249 53 T C 0.731 175.462 174.700 0.053 0.000 1.089 53 T CA -0.602 61.526 62.100 0.048 0.000 0.989 53 T CB -0.307 68.641 68.868 0.134 0.000 0.992 53 T HN 0.341 nan 8.240 nan 0.000 0.540 54 R N 2.140 122.668 120.500 0.046 0.000 2.351 54 R HA 0.236 4.576 4.340 -0.001 0.000 0.318 54 R C -0.523 175.795 176.300 0.029 0.000 1.055 54 R CA -0.343 55.782 56.100 0.042 0.000 0.968 54 R CB 0.363 30.686 30.300 0.038 0.000 0.974 54 R HN 0.319 nan 8.270 nan 0.000 0.439 55 K N 2.842 123.261 120.400 0.032 0.000 2.202 55 K HA 0.087 4.407 4.320 -0.001 0.000 0.264 55 K C -0.215 176.399 176.600 0.024 0.000 1.010 55 K CA -0.345 55.956 56.287 0.024 0.000 0.940 55 K CB 0.724 33.240 32.500 0.026 0.000 0.983 55 K HN 0.484 nan 8.250 nan 0.000 0.475 56 E N 2.041 122.251 120.200 0.018 0.000 2.360 56 E HA -0.071 4.279 4.350 -0.001 0.000 0.269 56 E C -0.414 176.199 176.600 0.021 0.000 1.022 56 E CA 0.117 56.527 56.400 0.017 0.000 0.887 56 E CB 0.488 30.195 29.700 0.011 0.000 0.990 56 E HN 0.454 nan 8.360 nan 0.000 0.426 57 Q N -0.642 119.172 119.800 0.023 0.000 2.503 57 Q HA -0.200 4.140 4.340 -0.001 0.000 0.267 57 Q C -0.437 175.590 176.000 0.045 0.000 1.030 57 Q CA 1.186 57.006 55.803 0.028 0.000 1.041 57 Q CB -1.519 27.232 28.738 0.022 0.000 1.406 57 Q HN 0.576 nan 8.270 nan 0.000 0.524 58 T N -2.898 111.687 114.554 0.053 0.000 2.956 58 T HA 0.767 5.117 4.350 -0.001 0.000 0.312 58 T C -0.360 174.390 174.700 0.084 0.000 1.151 58 T CA -0.178 61.972 62.100 0.084 0.000 1.024 58 T CB 1.766 70.673 68.868 0.066 0.000 1.140 58 T HN 0.446 nan 8.240 nan 0.000 0.473 59 A N 2.639 125.534 122.820 0.126 0.000 2.409 59 A HA 0.316 4.635 4.320 -0.001 0.000 0.246 59 A C 1.299 178.922 177.584 0.066 0.000 1.099 59 A CA 0.077 52.144 52.037 0.050 0.000 0.789 59 A CB -0.167 18.806 19.000 -0.045 0.000 1.053 59 A HN 0.996 nan 8.150 nan 0.000 0.503 60 D N 0.047 120.470 120.400 0.039 0.000 2.097 60 D HA 0.083 4.722 4.640 -0.001 0.000 0.197 60 D C 1.013 177.351 176.300 0.063 0.000 0.984 60 D CA 2.012 56.043 54.000 0.051 0.000 0.826 60 D CB 0.126 40.951 40.800 0.041 0.000 0.973 60 D HN 0.695 nan 8.370 nan 0.000 0.460 61 G N -0.656 108.182 108.800 0.063 0.000 2.731 61 G HA2 0.489 4.449 3.960 -0.001 0.000 0.309 61 G HA3 0.489 4.449 3.960 -0.001 0.000 0.309 61 G C -1.421 173.532 174.900 0.088 0.000 1.273 61 G CA -0.104 45.039 45.100 0.071 0.000 0.798 61 G HN 0.112 nan 8.290 nan 0.000 0.509 62 V N -3.268 116.689 119.914 0.071 0.000 3.007 62 V HA 0.954 5.074 4.120 -0.001 0.000 0.311 62 V C -0.251 175.870 176.094 0.043 0.000 1.120 62 V CA -0.642 61.700 62.300 0.070 0.000 0.980 62 V CB 1.327 33.186 31.823 0.059 0.000 1.033 62 V HN 1.995 nan 8.190 nan 0.000 0.429 63 A N 2.766 125.601 122.820 0.025 0.000 2.343 63 A HA 0.885 5.205 4.320 -0.001 0.000 0.316 63 A C -0.711 176.825 177.584 -0.080 0.000 1.104 63 A CA -0.712 51.339 52.037 0.024 0.000 0.768 63 A CB 1.735 20.777 19.000 0.070 0.000 1.213 63 A HN 1.414 nan 8.150 nan 0.000 0.456 64 V N 3.532 123.400 119.914 -0.077 0.000 2.398 64 V HA 0.347 4.467 4.120 -0.001 0.000 0.286 64 V C -0.099 175.794 176.094 -0.335 0.000 1.026 64 V CA -0.210 61.997 62.300 -0.156 0.000 0.868 64 V CB 1.332 33.123 31.823 -0.053 0.000 0.982 64 V HN 0.735 nan 8.190 nan 0.000 0.443 65 I N 7.133 127.412 120.570 -0.486 0.000 2.310 65 I HA 0.299 4.469 4.170 -0.001 0.000 0.287 65 I C -2.450 173.506 176.117 -0.269 0.000 1.073 65 I CA -1.724 59.190 61.300 -0.643 0.000 1.216 65 I CB 1.606 39.106 38.000 -0.834 0.000 1.415 65 I HN 0.428 nan 8.210 nan 0.000 0.480 66 P HA 0.159 nan 4.420 nan 0.000 0.288 66 P C -0.470 176.784 177.300 -0.075 0.000 1.363 66 P CA -0.231 62.820 63.100 -0.081 0.000 0.837 66 P CB 0.939 32.623 31.700 -0.028 0.000 0.981 67 V N 5.686 125.553 119.914 -0.078 0.000 2.334 67 V HA 0.135 4.255 4.120 -0.001 0.000 0.267 67 V C 0.412 176.453 176.094 -0.089 0.000 1.040 67 V CA -0.667 61.603 62.300 -0.050 0.000 0.866 67 V CB 0.856 32.670 31.823 -0.016 0.000 1.019 67 V HN 0.393 nan 8.190 nan 0.000 0.468 68 L N 6.395 127.550 121.223 -0.114 0.000 2.385 68 L HA 0.348 4.687 4.340 -0.001 0.000 0.281 68 L C 0.186 177.012 176.870 -0.073 0.000 1.106 68 L CA 0.656 55.396 54.840 -0.168 0.000 0.856 68 L CB 0.518 42.449 42.059 -0.215 0.000 1.186 68 L HN 0.676 nan 8.230 nan 0.000 0.453 69 Q N 5.713 125.478 119.800 -0.060 0.000 2.322 69 Q HA 0.654 4.993 4.340 -0.001 0.000 0.265 69 Q C -0.900 175.103 176.000 0.006 0.000 0.985 69 Q CA -0.598 55.199 55.803 -0.009 0.000 0.849 69 Q CB 1.935 30.670 28.738 -0.005 0.000 1.274 69 Q HN 0.559 nan 8.270 nan 0.000 0.449 70 R N -0.064 120.462 120.500 0.042 0.000 2.673 70 R HA 0.237 4.577 4.340 -0.001 0.000 0.281 70 R C 0.974 177.307 176.300 0.055 0.000 0.991 70 R CA -0.413 55.729 56.100 0.070 0.000 0.896 70 R CB 1.262 31.650 30.300 0.145 0.000 1.201 70 R HN 0.779 nan 8.270 nan 0.000 0.457 71 T N -0.636 113.935 114.554 0.027 0.000 2.759 71 T HA -0.112 4.238 4.350 -0.001 0.000 0.269 71 T C 1.238 175.890 174.700 -0.080 0.000 1.042 71 T CA 1.293 63.382 62.100 -0.018 0.000 1.140 71 T CB -0.147 68.709 68.868 -0.019 0.000 0.864 71 T HN 0.454 nan 8.240 nan 0.000 0.455 72 L N 0.285 121.435 121.223 -0.122 0.000 2.628 72 L HA 0.371 4.710 4.340 -0.001 0.000 0.229 72 L C 0.727 177.215 176.870 -0.637 0.000 1.137 72 L CA -0.149 54.481 54.840 -0.350 0.000 0.909 72 L CB -0.305 41.512 42.059 -0.404 0.000 1.137 72 L HN 0.375 nan 8.230 nan 0.000 0.470 73 H N -2.161 116.831 119.070 -0.129 0.000 2.946 73 H HA 0.352 4.907 4.556 -0.000 0.000 0.365 73 H C -1.064 174.186 175.328 -0.131 0.000 1.197 73 H CA -0.762 55.194 56.048 -0.153 0.000 1.131 73 H CB 1.487 31.221 29.762 -0.047 0.000 1.849 73 H HN -0.192 nan 8.280 nan 0.000 0.555 74 Y N 0.799 121.181 120.300 0.136 0.000 2.314 74 Y HA 0.038 4.588 4.550 -0.000 0.000 0.334 74 Y C 1.241 177.183 175.900 0.070 0.000 1.266 74 Y CA -0.361 57.782 58.100 0.073 0.000 1.391 74 Y CB 0.718 39.210 38.460 0.053 0.000 1.306 74 Y HN 0.439 nan 8.280 nan 0.000 0.558 75 E N 0.512 120.844 120.200 0.220 0.000 2.418 75 E HA 0.100 4.450 4.350 -0.001 0.000 0.261 75 E C -1.001 175.658 176.600 0.098 0.000 1.070 75 E CA -0.127 56.344 56.400 0.118 0.000 0.931 75 E CB 0.510 30.262 29.700 0.087 0.000 0.954 75 E HN 0.411 nan 8.360 nan 0.000 0.439 76 C N 2.202 121.533 119.300 0.051 0.000 2.614 76 C HA 0.501 4.961 4.460 -0.001 0.000 0.320 76 C C -0.491 174.519 174.990 0.034 0.000 1.200 76 C CA -0.747 58.295 59.018 0.040 0.000 1.700 76 C CB 0.789 28.535 27.740 0.009 0.000 2.275 76 C HN 0.559 nan 8.230 nan 0.000 0.492 77 I N 2.968 123.573 120.570 0.059 0.000 2.354 77 I HA 0.334 4.504 4.170 -0.001 0.000 0.292 77 I C -0.112 176.045 176.117 0.068 0.000 0.989 77 I CA -0.330 61.016 61.300 0.078 0.000 1.188 77 I CB 1.332 39.420 38.000 0.146 0.000 1.342 77 I HN 0.289 nan 8.210 nan 0.000 0.457 78 V N 7.634 127.584 119.914 0.060 0.000 2.406 78 V HA 0.416 4.536 4.120 -0.001 0.000 0.272 78 V C 0.394 176.560 176.094 0.120 0.000 1.043 78 V CA -0.342 62.010 62.300 0.088 0.000 0.915 78 V CB 1.205 33.085 31.823 0.094 0.000 0.988 78 V HN 0.469 nan 8.190 nan 0.000 0.466 79 L N 5.296 126.576 121.223 0.095 0.000 2.279 79 L HA 0.863 5.202 4.340 -0.001 0.000 0.262 79 L C -0.437 176.473 176.870 0.067 0.000 1.019 79 L CA -1.111 53.770 54.840 0.070 0.000 0.823 79 L CB 2.284 44.343 42.059 -0.000 0.000 1.358 79 L HN 0.534 nan 8.230 nan 0.000 0.432 80 V N -1.201 118.744 119.914 0.052 0.000 2.914 80 V HA 0.664 4.783 4.120 -0.001 0.000 0.314 80 V C -0.917 175.210 176.094 0.054 0.000 1.084 80 V CA -0.861 61.475 62.300 0.059 0.000 0.963 80 V CB 1.822 33.683 31.823 0.064 0.000 1.025 80 V HN 0.768 nan 8.190 nan 0.000 0.432 81 K N 2.848 123.297 120.400 0.082 0.000 2.397 81 K HA 0.740 5.060 4.320 -0.001 0.000 0.253 81 K C -0.853 175.858 176.600 0.186 0.000 0.932 81 K CA -0.429 55.929 56.287 0.119 0.000 0.795 81 K CB 1.839 34.406 32.500 0.112 0.000 1.159 81 K HN 1.094 nan 8.250 nan 0.000 0.424 82 Q N 3.272 123.194 119.800 0.205 0.000 2.575 82 Q HA 0.289 4.629 4.340 -0.001 0.000 0.290 82 Q C -1.517 174.519 176.000 0.059 0.000 0.963 82 Q CA -0.982 54.943 55.803 0.204 0.000 0.783 82 Q CB 0.956 29.763 28.738 0.115 0.000 1.467 82 Q HN 0.501 nan 8.270 nan 0.000 0.402 83 F N 1.794 121.561 119.950 -0.304 0.000 2.456 83 F HA 0.416 4.942 4.527 -0.001 0.000 0.358 83 F C -0.475 175.158 175.800 -0.278 0.000 1.095 83 F CA -0.223 57.400 58.000 -0.629 0.000 1.216 83 F CB 0.762 39.331 39.000 -0.718 0.000 1.125 83 F HN 0.391 nan 8.300 nan 0.000 0.549 84 R N 7.707 127.722 120.500 -0.808 0.000 2.320 84 R HA 0.243 4.583 4.340 -0.001 0.000 0.319 84 R C -2.081 173.785 176.300 -0.724 0.000 0.969 84 R CA -2.062 53.722 56.100 -0.527 0.000 0.857 84 R CB 1.074 31.176 30.300 -0.330 0.000 1.160 84 R HN 0.406 nan 8.270 nan 0.000 0.491 85 P HA -0.136 nan 4.420 nan 0.000 0.216 85 P C -1.279 175.888 177.300 -0.222 0.000 1.157 85 P CA 1.406 64.351 63.100 -0.259 0.000 0.880 85 P CB -0.277 31.404 31.700 -0.031 0.000 0.791 86 P HA -0.095 nan 4.420 nan 0.000 0.219 86 P C 1.406 178.616 177.300 -0.150 0.000 1.146 86 P CA 1.436 64.458 63.100 -0.129 0.000 0.808 86 P CB -0.432 31.205 31.700 -0.106 0.000 0.779 87 M N -2.820 116.641 119.600 -0.231 0.000 2.509 87 M HA 0.237 4.716 4.480 -0.001 0.000 0.250 87 M C 1.159 177.314 176.300 -0.242 0.000 1.132 87 M CA 0.875 56.044 55.300 -0.219 0.000 1.080 87 M CB -1.072 31.386 32.600 -0.237 0.000 1.408 87 M HN 0.077 nan 8.290 nan 0.000 0.484 88 G N 1.678 110.276 108.800 -0.337 0.000 2.283 88 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.280 88 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.280 88 G C 0.380 175.152 174.900 -0.213 0.000 1.029 88 G CA 0.371 45.339 45.100 -0.221 0.000 0.840 88 G HN 0.767 nan 8.290 nan 0.000 0.505 89 G N -2.132 106.315 108.800 -0.588 0.000 2.428 89 G HA2 0.584 4.544 3.960 -0.001 0.000 0.304 89 G HA3 0.584 4.544 3.960 -0.001 0.000 0.304 89 G C -1.025 173.631 174.900 -0.407 0.000 1.303 89 G CA -0.774 44.187 45.100 -0.231 0.000 0.825 89 G HN 0.450 nan 8.290 nan 0.000 0.484 90 Y N -0.812 119.465 120.300 -0.039 0.000 2.301 90 Y HA 0.602 5.151 4.550 -0.001 0.000 0.325 90 Y C 0.852 176.709 175.900 -0.071 0.000 1.203 90 Y CA -0.395 57.697 58.100 -0.014 0.000 1.255 90 Y CB 1.499 40.003 38.460 0.073 0.000 1.232 90 Y HN 0.542 nan 8.280 nan 0.000 0.501 91 C N 3.331 122.672 119.300 0.070 0.000 2.802 91 C HA 0.608 5.068 4.460 -0.001 0.000 0.307 91 C C -0.276 174.731 174.990 0.028 0.000 1.222 91 C CA -1.251 57.770 59.018 0.006 0.000 1.580 91 C CB 1.178 28.883 27.740 -0.059 0.000 2.119 91 C HN 0.644 nan 8.230 nan 0.000 0.479 92 I N 2.523 123.090 120.570 -0.004 0.000 2.330 92 I HA 0.427 4.597 4.170 -0.001 0.000 0.289 92 I C -0.106 175.963 176.117 -0.081 0.000 1.001 92 I CA 0.224 61.512 61.300 -0.020 0.000 1.193 92 I CB 0.917 38.906 38.000 -0.018 0.000 1.345 92 I HN 0.755 nan 8.210 nan 0.000 0.461 93 E N 4.718 124.868 120.200 -0.085 0.000 2.445 93 E HA 0.500 4.850 4.350 -0.001 0.000 0.273 93 E C -1.265 175.265 176.600 -0.117 0.000 0.961 93 E CA -0.861 55.455 56.400 -0.140 0.000 0.807 93 E CB 2.030 31.702 29.700 -0.047 0.000 1.362 93 E HN 0.230 nan 8.360 nan 0.000 0.453 94 F N 1.135 121.070 119.950 -0.024 0.000 2.418 94 F HA 0.248 4.774 4.527 -0.001 0.000 0.341 94 F C -1.790 173.998 175.800 -0.021 0.000 1.120 94 F CA -1.836 56.138 58.000 -0.043 0.000 1.232 94 F CB 0.456 39.410 39.000 -0.077 0.000 1.175 94 F HN 0.094 nan 8.300 nan 0.000 0.569 95 P HA 0.158 nan 4.420 nan 0.000 0.266 95 P C -1.164 176.194 177.300 0.096 0.000 1.195 95 P CA 0.279 63.445 63.100 0.110 0.000 0.768 95 P CB 0.711 32.465 31.700 0.090 0.000 0.838 96 A N 2.105 124.964 122.820 0.065 0.000 2.609 96 A HA 0.883 5.202 4.320 -0.001 0.000 0.291 96 A C -0.719 176.884 177.584 0.032 0.000 1.096 96 A CA -0.156 51.912 52.037 0.052 0.000 0.684 96 A CB 1.795 20.832 19.000 0.062 0.000 1.282 96 A HN 0.618 nan 8.150 nan 0.000 0.412 97 G N -0.490 108.328 108.800 0.030 0.000 2.632 97 G HA2 0.561 4.521 3.960 -0.001 0.000 0.292 97 G HA3 0.561 4.521 3.960 -0.001 0.000 0.292 97 G C -1.290 173.630 174.900 0.034 0.000 1.465 97 G CA -0.770 44.344 45.100 0.023 0.000 0.824 97 G HN 0.775 nan 8.290 nan 0.000 0.509 98 L N 0.643 121.889 121.223 0.038 0.000 2.417 98 L HA 0.409 4.748 4.340 -0.001 0.000 0.268 98 L C 0.351 177.254 176.870 0.055 0.000 1.158 98 L CA -0.509 54.364 54.840 0.056 0.000 0.819 98 L CB 0.994 43.099 42.059 0.078 0.000 1.112 98 L HN 0.317 nan 8.230 nan 0.000 0.458 99 I N 1.935 122.541 120.570 0.060 0.000 2.416 99 I HA 0.064 4.233 4.170 -0.001 0.000 0.288 99 I C 0.068 176.213 176.117 0.047 0.000 1.051 99 I CA -0.416 60.914 61.300 0.050 0.000 1.375 99 I CB 0.734 38.769 38.000 0.058 0.000 1.407 99 I HN 0.505 nan 8.210 nan 0.000 0.516 100 D N 5.538 125.959 120.400 0.036 0.000 2.382 100 D HA 0.032 4.671 4.640 -0.001 0.000 0.240 100 D C -0.069 176.246 176.300 0.025 0.000 1.146 100 D CA 0.024 54.043 54.000 0.033 0.000 0.897 100 D CB 0.699 41.514 40.800 0.025 0.000 1.197 100 D HN 0.390 nan 8.370 nan 0.000 0.432 101 D N 0.069 120.482 120.400 0.023 0.000 2.450 101 D HA 0.186 4.826 4.640 -0.001 0.000 0.247 101 D C 1.347 177.653 176.300 0.010 0.000 1.162 101 D CA 0.836 54.846 54.000 0.017 0.000 0.879 101 D CB 0.999 41.806 40.800 0.013 0.000 1.163 101 D HN 0.626 nan 8.370 nan 0.000 0.472 102 G N 3.284 112.088 108.800 0.008 0.000 2.234 102 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.260 102 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.260 102 G C 0.434 175.333 174.900 -0.003 0.000 0.987 102 G CA 0.476 45.578 45.100 0.002 0.000 0.625 102 G HN 0.610 nan 8.290 nan 0.000 0.532 103 E N 1.163 121.363 120.200 -0.000 0.000 2.313 103 E HA 0.477 4.826 4.350 -0.001 0.000 0.276 103 E C 0.525 177.113 176.600 -0.020 0.000 1.031 103 E CA 0.145 56.541 56.400 -0.007 0.000 0.857 103 E CB 0.507 30.208 29.700 0.001 0.000 1.040 103 E HN 0.118 nan 8.360 nan 0.000 0.408 104 T N 4.288 118.821 114.554 -0.034 0.000 2.898 104 T HA 0.142 4.491 4.350 -0.001 0.000 0.301 104 T C -1.810 172.840 174.700 -0.084 0.000 1.049 104 T CA -1.717 60.345 62.100 -0.064 0.000 1.095 104 T CB 0.891 69.722 68.868 -0.062 0.000 0.976 104 T HN 0.378 nan 8.240 nan 0.000 0.539 105 P HA -0.058 nan 4.420 nan 0.000 0.215 105 P C 1.098 178.334 177.300 -0.106 0.000 1.153 105 P CA 1.103 64.095 63.100 -0.181 0.000 0.853 105 P CB 0.179 31.570 31.700 -0.515 0.000 0.788 106 E N -0.554 119.581 120.200 -0.108 0.000 2.077 106 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 106 E C 2.112 178.686 176.600 -0.043 0.000 0.989 106 E CA 1.543 57.903 56.400 -0.067 0.000 0.800 106 E CB -0.927 28.736 29.700 -0.062 0.000 0.746 106 E HN 0.155 nan 8.360 nan 0.000 0.452 107 A N 0.757 123.554 122.820 -0.039 0.000 1.929 107 A HA 0.048 4.367 4.320 -0.001 0.000 0.216 107 A C 2.325 179.900 177.584 -0.015 0.000 1.176 107 A CA 1.421 53.444 52.037 -0.023 0.000 0.628 107 A CB -0.643 18.344 19.000 -0.021 0.000 0.816 107 A HN 0.278 nan 8.150 nan 0.000 0.444 108 A N 0.069 122.879 122.820 -0.016 0.000 1.902 108 A HA 0.163 4.483 4.320 -0.001 0.000 0.217 108 A C 2.483 180.068 177.584 0.000 0.000 1.181 108 A CA 2.026 54.061 52.037 -0.002 0.000 0.623 108 A CB -0.962 18.041 19.000 0.005 0.000 0.818 108 A HN 0.970 nan 8.150 nan 0.000 0.443 109 A N -0.159 122.656 122.820 -0.008 0.000 1.858 109 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 109 A C 2.182 179.764 177.584 -0.003 0.000 1.190 109 A CA 1.531 53.563 52.037 -0.008 0.000 0.617 109 A CB -0.665 18.322 19.000 -0.023 0.000 0.827 109 A HN 0.465 nan 8.150 nan 0.000 0.443 110 L N -1.019 120.200 121.223 -0.006 0.000 2.046 110 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 110 L C 2.820 179.696 176.870 0.010 0.000 1.077 110 L CA 1.769 56.610 54.840 0.002 0.000 0.747 110 L CB -0.483 41.575 42.059 -0.002 0.000 0.896 110 L HN 0.510 nan 8.230 nan 0.000 0.432 111 R N 0.443 120.947 120.500 0.006 0.000 2.070 111 R HA -0.230 4.109 4.340 -0.001 0.000 0.233 111 R C 2.238 178.545 176.300 0.011 0.000 1.137 111 R CA 1.823 57.927 56.100 0.008 0.000 0.945 111 R CB -0.124 30.179 30.300 0.005 0.000 0.845 111 R HN 0.146 nan 8.270 nan 0.000 0.430 112 E N 0.661 120.868 120.200 0.012 0.000 2.085 112 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 112 E C 1.864 178.478 176.600 0.024 0.000 0.994 112 E CA 1.272 57.681 56.400 0.016 0.000 0.801 112 E CB -0.322 29.389 29.700 0.018 0.000 0.743 112 E HN 0.327 nan 8.360 nan 0.000 0.453 113 L N 1.025 122.267 121.223 0.032 0.000 2.046 113 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 113 L C 2.218 179.125 176.870 0.063 0.000 1.077 113 L CA 2.326 57.199 54.840 0.055 0.000 0.747 113 L CB -0.679 41.414 42.059 0.057 0.000 0.896 113 L HN 0.274 nan 8.230 nan 0.000 0.432 114 E N -0.626 119.601 120.200 0.046 0.000 2.072 114 E HA -0.238 4.112 4.350 -0.001 0.000 0.191 114 E C 1.976 178.580 176.600 0.006 0.000 0.985 114 E CA 1.398 57.818 56.400 0.033 0.000 0.801 114 E CB -0.111 29.603 29.700 0.024 0.000 0.750 114 E HN 0.668 nan 8.360 nan 0.000 0.452 115 E N 0.245 120.447 120.200 0.004 0.000 2.077 115 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 115 E C 2.011 178.603 176.600 -0.015 0.000 0.989 115 E CA 1.242 57.636 56.400 -0.010 0.000 0.800 115 E CB 0.000 29.694 29.700 -0.009 0.000 0.746 115 E HN 0.380 nan 8.360 nan 0.000 0.452 116 E N -0.517 119.683 120.200 0.001 0.000 2.299 116 E HA -0.069 4.281 4.350 -0.001 0.000 0.193 116 E C 1.827 178.429 176.600 0.003 0.000 0.998 116 E CA 1.423 57.826 56.400 0.005 0.000 0.851 116 E CB 0.316 30.030 29.700 0.023 0.000 0.795 116 E HN 0.278 nan 8.360 nan 0.000 0.492 117 T N -4.754 109.800 114.554 0.000 0.000 2.966 117 T HA 0.307 4.657 4.350 -0.001 0.000 0.254 117 T C 1.518 176.106 174.700 -0.187 0.000 0.961 117 T CA 0.541 62.614 62.100 -0.044 0.000 0.915 117 T CB 1.036 69.959 68.868 0.091 0.000 1.186 117 T HN 0.197 nan 8.240 nan 0.000 0.505 118 G N 0.692 109.424 108.800 -0.114 0.000 2.199 118 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.254 118 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.254 118 G C -0.213 174.608 174.900 -0.131 0.000 0.982 118 G CA 0.063 45.075 45.100 -0.146 0.000 0.632 118 G HN 0.598 nan 8.290 nan 0.000 0.529 119 Y N 1.186 121.487 120.300 0.002 0.000 2.309 119 Y HA 0.542 5.092 4.550 -0.001 0.000 0.327 119 Y C 1.077 176.976 175.900 -0.001 0.000 1.172 119 Y CA -0.320 57.780 58.100 0.001 0.000 1.280 119 Y CB 0.889 39.351 38.460 0.003 0.000 1.234 119 Y HN -0.021 nan 8.280 nan 0.000 0.512 120 K N 2.450 122.963 120.400 0.188 0.000 2.263 120 K HA 0.529 4.848 4.320 -0.001 0.000 0.272 120 K C 0.149 176.793 176.600 0.074 0.000 1.033 120 K CA -0.410 55.935 56.287 0.096 0.000 0.884 120 K CB 1.189 33.728 32.500 0.064 0.000 1.107 120 K HN 0.910 nan 8.250 nan 0.000 0.460 121 G N 1.823 110.650 108.800 0.045 0.000 2.667 121 G HA2 0.378 4.338 3.960 -0.001 0.000 0.310 121 G HA3 0.378 4.338 3.960 -0.001 0.000 0.310 121 G C -1.039 173.861 174.900 0.001 0.000 1.259 121 G CA -0.506 44.600 45.100 0.011 0.000 1.019 121 G HN 0.496 nan 8.290 nan 0.000 0.496 122 D N 0.159 120.552 120.400 -0.012 0.000 2.498 122 D HA 0.258 4.898 4.640 -0.001 0.000 0.247 122 D C -0.001 176.287 176.300 -0.020 0.000 1.070 122 D CA -0.367 53.626 54.000 -0.012 0.000 0.842 122 D CB 2.496 43.290 40.800 -0.011 0.000 1.361 122 D HN 0.022 nan 8.370 nan 0.000 0.484 123 I N 1.580 122.138 120.570 -0.020 0.000 2.710 123 I HA 0.008 4.178 4.170 -0.001 0.000 0.286 123 I C 1.219 177.322 176.117 -0.024 0.000 1.181 123 I CA 0.407 61.691 61.300 -0.026 0.000 1.430 123 I CB 0.847 38.831 38.000 -0.027 0.000 1.367 123 I HN 0.546 nan 8.210 nan 0.000 0.577 124 A N 6.528 129.331 122.820 -0.028 0.000 1.993 124 A HA 0.232 4.552 4.320 -0.001 0.000 0.202 124 A C 0.375 177.947 177.584 -0.020 0.000 1.461 124 A CA 0.240 52.264 52.037 -0.022 0.000 0.824 124 A CB 0.374 19.359 19.000 -0.024 0.000 1.024 124 A HN 0.783 nan 8.150 nan 0.000 0.507 125 E N -2.392 117.792 120.200 -0.026 0.000 2.423 125 E HA 0.533 4.883 4.350 -0.001 0.000 0.280 125 E C -1.656 174.929 176.600 -0.024 0.000 1.030 125 E CA -0.922 55.466 56.400 -0.020 0.000 0.812 125 E CB 1.331 31.024 29.700 -0.011 0.000 1.313 125 E HN 0.263 nan 8.360 nan 0.000 0.456 126 C N 1.632 120.925 119.300 -0.012 0.000 2.608 126 C HA 0.657 5.117 4.460 -0.001 0.000 0.325 126 C C -0.143 174.870 174.990 0.038 0.000 1.147 126 C CA -0.010 59.008 59.018 -0.000 0.000 1.359 126 C CB 0.822 28.544 27.740 -0.030 0.000 1.912 126 C HN 0.807 nan 8.230 nan 0.000 0.466 127 S N 6.808 122.550 115.700 0.070 0.000 2.669 127 S HA 0.769 5.239 4.470 -0.001 0.000 0.270 127 S C -2.402 172.297 174.600 0.165 0.000 1.225 127 S CA -0.634 57.613 58.200 0.079 0.000 0.991 127 S CB 1.060 64.284 63.200 0.040 0.000 0.987 127 S HN 0.783 nan 8.310 nan 0.000 0.552 128 P HA 0.331 nan 4.420 nan 0.000 0.289 128 P C -0.717 176.529 177.300 -0.090 0.000 1.299 128 P CA -0.561 62.594 63.100 0.091 0.000 0.766 128 P CB 0.187 31.909 31.700 0.036 0.000 1.226 129 A N 0.137 122.806 122.820 -0.252 0.000 2.488 129 A HA 0.437 4.756 4.320 -0.001 0.000 0.249 129 A C 0.396 177.862 177.584 -0.197 0.000 1.083 129 A CA -0.140 51.635 52.037 -0.437 0.000 0.768 129 A CB -0.740 18.057 19.000 -0.338 0.000 1.017 129 A HN 0.385 nan 8.150 nan 0.000 0.496 130 V N 0.527 120.338 119.914 -0.170 0.000 2.769 130 V HA 0.675 4.795 4.120 -0.001 0.000 0.312 130 V C 0.221 176.275 176.094 -0.067 0.000 1.061 130 V CA -1.060 61.189 62.300 -0.084 0.000 0.931 130 V CB 0.572 32.366 31.823 -0.048 0.000 1.010 130 V HN 1.313 nan 8.190 nan 0.000 0.433 131 C N 4.238 123.512 119.300 -0.043 0.000 2.463 131 C HA 0.571 5.031 4.460 -0.001 0.000 0.380 131 C C 1.510 176.493 174.990 -0.012 0.000 1.264 131 C CA -0.704 58.295 59.018 -0.031 0.000 2.161 131 C CB 0.514 28.235 27.740 -0.033 0.000 2.515 131 C HN 0.940 nan 8.230 nan 0.000 0.565 132 M N 1.129 120.726 119.600 -0.005 0.000 2.248 132 M HA 0.128 4.608 4.480 -0.001 0.000 0.265 132 M C 0.335 176.642 176.300 0.011 0.000 1.079 132 M CA 1.438 56.742 55.300 0.007 0.000 1.150 132 M CB -0.765 31.841 32.600 0.009 0.000 1.366 132 M HN 0.924 nan 8.290 nan 0.000 0.433 133 D N -0.155 120.251 120.400 0.010 0.000 2.826 133 D HA 0.165 4.805 4.640 -0.001 0.000 0.239 133 D C -2.104 174.207 176.300 0.019 0.000 1.329 133 D CA -0.948 53.062 54.000 0.018 0.000 0.854 133 D CB 0.986 41.801 40.800 0.024 0.000 1.494 133 D HN -0.029 nan 8.370 nan 0.000 0.540 134 P HA -0.051 nan 4.420 nan 0.000 0.221 134 P C 1.269 178.551 177.300 -0.030 0.000 1.145 134 P CA 0.740 63.821 63.100 -0.031 0.000 0.795 134 P CB 0.325 31.993 31.700 -0.054 0.000 0.775 135 G N -0.874 107.949 108.800 0.039 0.000 2.712 135 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.212 135 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.212 135 G C 1.270 176.357 174.900 0.312 0.000 1.142 135 G CA 0.186 45.375 45.100 0.149 0.000 0.789 135 G HN 0.294 nan 8.290 nan 0.000 0.535 136 L N -0.092 121.241 121.223 0.183 0.000 2.663 136 L HA 0.429 4.769 4.340 -0.001 0.000 0.218 136 L C 0.943 177.895 176.870 0.137 0.000 1.043 136 L CA 1.088 56.039 54.840 0.185 0.000 0.876 136 L CB 0.619 42.741 42.059 0.105 0.000 1.263 136 L HN 0.161 nan 8.230 nan 0.000 0.486 137 S N -1.120 114.627 115.700 0.078 0.000 2.667 137 S HA 0.359 4.829 4.470 -0.001 0.000 0.292 137 S C 0.030 174.643 174.600 0.021 0.000 1.126 137 S CA -0.152 58.080 58.200 0.054 0.000 0.881 137 S CB 1.054 64.281 63.200 0.044 0.000 1.132 137 S HN 0.328 nan 8.310 nan 0.000 0.492 138 N N -0.470 118.240 118.700 0.016 0.000 2.268 138 N HA 0.100 4.840 4.740 -0.001 0.000 0.204 138 N C -0.241 175.268 175.510 -0.002 0.000 1.124 138 N CA -0.242 52.806 53.050 -0.003 0.000 0.838 138 N CB -0.949 37.537 38.487 -0.001 0.000 0.994 138 N HN 0.498 nan 8.380 nan 0.000 0.489 139 C N 1.766 121.071 119.300 0.007 0.000 2.642 139 C HA 0.446 4.906 4.460 -0.001 0.000 0.420 139 C C 1.098 176.081 174.990 -0.011 0.000 1.349 139 C CA -0.218 58.804 59.018 0.006 0.000 1.821 139 C CB -0.676 27.074 27.740 0.016 0.000 2.637 139 C HN 0.598 nan 8.230 nan 0.000 0.605 140 T N 1.506 116.048 114.554 -0.020 0.000 2.883 140 T HA 0.849 5.199 4.350 -0.001 0.000 0.296 140 T C -0.752 173.914 174.700 -0.056 0.000 1.117 140 T CA -0.679 61.390 62.100 -0.052 0.000 1.006 140 T CB 1.471 70.288 68.868 -0.085 0.000 1.191 140 T HN 0.858 nan 8.240 nan 0.000 0.508 141 I N -2.336 118.175 120.570 -0.098 0.000 3.195 141 I HA 0.614 4.784 4.170 -0.001 0.000 0.313 141 I C -1.412 174.591 176.117 -0.190 0.000 1.237 141 I CA -1.365 59.891 61.300 -0.074 0.000 0.963 141 I CB 2.362 40.359 38.000 -0.004 0.000 1.278 141 I HN 0.657 nan 8.210 nan 0.000 0.460 142 H N 2.874 121.940 119.070 -0.006 0.000 2.466 142 H HA 0.566 5.121 4.556 -0.001 0.000 0.338 142 H C -0.935 174.372 175.328 -0.035 0.000 1.091 142 H CA -0.461 55.576 56.048 -0.017 0.000 1.207 142 H CB 2.639 32.391 29.762 -0.018 0.000 1.466 142 H HN 0.440 nan 8.280 nan 0.000 0.493 143 I N 4.052 124.649 120.570 0.045 0.000 2.297 143 I HA 0.077 4.246 4.170 -0.001 0.000 0.291 143 I C -0.110 175.977 176.117 -0.050 0.000 1.033 143 I CA -0.551 60.723 61.300 -0.043 0.000 1.253 143 I CB 0.887 38.843 38.000 -0.074 0.000 1.396 143 I HN 0.119 nan 8.210 nan 0.000 0.476 144 V N 5.422 125.287 119.914 -0.082 0.000 2.347 144 V HA 0.245 4.365 4.120 -0.001 0.000 0.280 144 V C 0.353 176.367 176.094 -0.133 0.000 1.021 144 V CA -0.546 61.707 62.300 -0.078 0.000 0.847 144 V CB 1.320 33.112 31.823 -0.052 0.000 0.990 144 V HN 0.662 nan 8.190 nan 0.000 0.444 145 T N 5.077 119.562 114.554 -0.114 0.000 2.780 145 T HA 0.527 4.877 4.350 -0.001 0.000 0.294 145 T C -0.146 174.503 174.700 -0.085 0.000 0.949 145 T CA -0.152 61.874 62.100 -0.124 0.000 1.074 145 T CB 1.153 69.971 68.868 -0.083 0.000 0.910 145 T HN 0.397 nan 8.240 nan 0.000 0.501 146 V N 3.814 123.674 119.914 -0.091 0.000 2.709 146 V HA 0.568 4.688 4.120 -0.001 0.000 0.308 146 V C 0.369 176.426 176.094 -0.063 0.000 1.062 146 V CA -1.094 61.167 62.300 -0.064 0.000 0.901 146 V CB 2.263 34.053 31.823 -0.055 0.000 1.003 146 V HN 1.059 nan 8.190 nan 0.000 0.425 147 T N 2.508 117.033 114.554 -0.049 0.000 2.867 147 T HA 0.835 5.185 4.350 -0.001 0.000 0.282 147 T C -0.631 174.031 174.700 -0.063 0.000 1.000 147 T CA -0.506 61.563 62.100 -0.052 0.000 1.042 147 T CB 1.374 70.222 68.868 -0.033 0.000 0.973 147 T HN 0.378 nan 8.240 nan 0.000 0.465 148 I N 2.900 123.410 120.570 -0.100 0.000 2.436 148 I HA 0.318 4.488 4.170 -0.001 0.000 0.289 148 I C -0.025 176.033 176.117 -0.099 0.000 1.010 148 I CA -1.002 60.222 61.300 -0.128 0.000 1.098 148 I CB 1.809 39.621 38.000 -0.313 0.000 1.266 148 I HN 0.625 nan 8.210 nan 0.000 0.434 149 N N 4.844 123.517 118.700 -0.045 0.000 2.448 149 N HA 0.122 4.862 4.740 -0.001 0.000 0.250 149 N C 0.964 176.468 175.510 -0.011 0.000 1.136 149 N CA 0.019 53.056 53.050 -0.021 0.000 0.953 149 N CB 1.484 39.972 38.487 0.001 0.000 1.251 149 N HN 0.864 nan 8.380 nan 0.000 0.502 150 G N 2.075 110.858 108.800 -0.028 0.000 2.679 150 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.212 150 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.212 150 G C 0.724 175.649 174.900 0.042 0.000 1.137 150 G CA 0.165 45.266 45.100 0.001 0.000 0.787 150 G HN 0.554 nan 8.290 nan 0.000 0.534 151 D N 0.048 120.469 120.400 0.035 0.000 2.367 151 D HA 0.020 4.660 4.640 -0.001 0.000 0.207 151 D C 0.387 176.709 176.300 0.037 0.000 1.034 151 D CA -0.074 53.950 54.000 0.041 0.000 0.861 151 D CB 0.330 41.150 40.800 0.033 0.000 0.943 151 D HN 0.210 nan 8.370 nan 0.000 0.515 152 D N 0.680 121.102 120.400 0.037 0.000 2.424 152 D HA 0.084 4.723 4.640 -0.001 0.000 0.244 152 D C 1.195 177.520 176.300 0.042 0.000 1.134 152 D CA -0.083 53.938 54.000 0.035 0.000 0.881 152 D CB 1.659 42.480 40.800 0.035 0.000 1.191 152 D HN -0.039 nan 8.370 nan 0.000 0.445 153 A N 4.243 127.082 122.820 0.032 0.000 1.948 153 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 153 A C 1.935 179.538 177.584 0.032 0.000 1.177 153 A CA 1.789 53.844 52.037 0.029 0.000 0.636 153 A CB -0.467 18.545 19.000 0.021 0.000 0.815 153 A HN 0.843 nan 8.150 nan 0.000 0.449 154 E N -0.067 120.153 120.200 0.034 0.000 2.160 154 E HA -0.219 4.131 4.350 -0.001 0.000 0.195 154 E C 0.591 177.221 176.600 0.051 0.000 0.991 154 E CA 1.369 57.790 56.400 0.035 0.000 0.810 154 E CB -0.205 29.516 29.700 0.035 0.000 0.742 154 E HN 0.580 nan 8.360 nan 0.000 0.466 155 N N -0.077 118.671 118.700 0.081 0.000 2.235 155 N HA 0.129 4.869 4.740 -0.001 0.000 0.209 155 N C 0.943 176.524 175.510 0.118 0.000 1.122 155 N CA 0.577 53.712 53.050 0.141 0.000 0.845 155 N CB 0.828 39.455 38.487 0.234 0.000 1.004 155 N HN 0.207 nan 8.380 nan 0.000 0.499 156 A N 1.245 124.104 122.820 0.064 0.000 1.865 156 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 156 A C 1.092 178.694 177.584 0.029 0.000 1.191 156 A CA 1.241 53.307 52.037 0.048 0.000 0.623 156 A CB 0.032 19.050 19.000 0.030 0.000 0.826 156 A HN 0.187 nan 8.150 nan 0.000 0.444 157 R N -0.063 120.437 120.500 -0.001 0.000 2.443 157 R HA 0.338 4.677 4.340 -0.001 0.000 0.287 157 R C -3.015 173.237 176.300 -0.079 0.000 1.425 157 R CA -1.748 54.333 56.100 -0.032 0.000 1.300 157 R CB 1.020 31.307 30.300 -0.022 0.000 1.129 157 R HN 0.218 nan 8.270 nan 0.000 0.577 158 P HA 0.036 nan 4.420 nan 0.000 0.267 158 P C -1.126 176.052 177.300 -0.203 0.000 1.205 158 P CA -0.264 62.665 63.100 -0.284 0.000 0.765 158 P CB 0.675 31.940 31.700 -0.725 0.000 0.828 159 K N 4.028 124.338 120.400 -0.149 0.000 2.579 159 K HA 0.433 4.753 4.320 -0.001 0.000 0.250 159 K C -2.469 174.078 176.600 -0.088 0.000 0.952 159 K CA -1.768 54.459 56.287 -0.100 0.000 0.857 159 K CB 0.896 33.358 32.500 -0.063 0.000 1.123 159 K HN 0.261 nan 8.250 nan 0.000 0.433 160 P HA 0.142 nan 4.420 nan 0.000 0.275 160 P C -0.881 176.391 177.300 -0.047 0.000 1.266 160 P CA -0.531 62.532 63.100 -0.062 0.000 0.793 160 P CB 0.787 32.455 31.700 -0.053 0.000 1.074 161 K N 0.855 121.230 120.400 -0.042 0.000 3.088 161 K HA 0.257 4.577 4.320 -0.001 0.000 0.193 161 K C -2.425 174.145 176.600 -0.050 0.000 1.176 161 K CA -1.375 54.887 56.287 -0.042 0.000 0.907 161 K CB 0.779 33.260 32.500 -0.033 0.000 1.139 161 K HN 0.373 nan 8.250 nan 0.000 0.597 162 P HA 0.064 nan 4.420 nan 0.000 0.268 162 P C 0.416 177.652 177.300 -0.108 0.000 1.205 162 P CA 0.009 63.051 63.100 -0.096 0.000 0.771 162 P CB 1.210 32.826 31.700 -0.140 0.000 0.858 163 G N 1.996 110.739 108.800 -0.096 0.000 2.529 163 G HA2 0.005 3.965 3.960 -0.001 0.000 0.234 163 G HA3 0.005 3.965 3.960 -0.001 0.000 0.234 163 G C -0.356 174.475 174.900 -0.114 0.000 1.527 163 G CA -0.317 44.734 45.100 -0.081 0.000 1.062 163 G HN 0.462 nan 8.290 nan 0.000 0.558 164 D N 0.716 121.069 120.400 -0.078 0.000 2.368 164 D HA 0.364 5.004 4.640 -0.001 0.000 0.268 164 D C 1.272 177.500 176.300 -0.121 0.000 1.298 164 D CA 1.497 55.452 54.000 -0.074 0.000 0.938 164 D CB 0.087 40.876 40.800 -0.019 0.000 1.101 164 D HN 0.831 nan 8.370 nan 0.000 0.509 165 G N 2.972 111.653 108.800 -0.198 0.000 2.273 165 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.280 165 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.280 165 G C 0.195 174.789 174.900 -0.509 0.000 1.047 165 G CA -0.101 44.830 45.100 -0.281 0.000 0.869 165 G HN 0.548 nan 8.290 nan 0.000 0.502 166 E N -0.685 119.121 120.200 -0.656 0.000 2.134 166 E HA 0.543 4.892 4.350 -0.001 0.000 0.278 166 E C -0.634 175.535 176.600 -0.718 0.000 0.959 166 E CA -0.720 55.392 56.400 -0.481 0.000 0.783 166 E CB 0.490 30.047 29.700 -0.239 0.000 1.095 166 E HN 0.196 nan 8.360 nan 0.000 0.399 167 F N 3.086 123.048 119.950 0.021 0.000 2.564 167 F HA 0.256 4.783 4.527 -0.001 0.000 0.361 167 F C -0.367 175.468 175.800 0.058 0.000 1.161 167 F CA -0.722 57.300 58.000 0.037 0.000 1.198 167 F CB 0.922 39.947 39.000 0.042 0.000 1.424 167 F HN 0.066 nan 8.300 nan 0.000 0.517 168 V N 1.287 121.280 119.914 0.132 0.000 2.435 168 V HA 0.385 4.504 4.120 -0.001 0.000 0.290 168 V C -0.184 175.972 176.094 0.103 0.000 1.030 168 V CA -0.877 61.491 62.300 0.113 0.000 0.881 168 V CB 1.948 33.805 31.823 0.056 0.000 0.983 168 V HN 0.599 nan 8.190 nan 0.000 0.445 169 E N 3.407 123.673 120.200 0.111 0.000 2.179 169 E HA 0.587 4.937 4.350 -0.001 0.000 0.275 169 E C -1.377 175.263 176.600 0.067 0.000 0.945 169 E CA -0.575 55.875 56.400 0.084 0.000 0.792 169 E CB 2.006 31.758 29.700 0.086 0.000 1.125 169 E HN 0.463 nan 8.360 nan 0.000 0.397 170 V N 6.004 125.949 119.914 0.051 0.000 2.465 170 V HA 0.351 4.471 4.120 -0.001 0.000 0.279 170 V C 0.071 176.200 176.094 0.058 0.000 1.045 170 V CA -0.327 62.008 62.300 0.059 0.000 0.938 170 V CB 0.942 32.795 31.823 0.050 0.000 0.986 170 V HN 0.641 nan 8.190 nan 0.000 0.467 171 I N 3.690 124.299 120.570 0.065 0.000 2.497 171 I HA 0.316 4.486 4.170 -0.001 0.000 0.284 171 I C -0.269 175.884 176.117 0.060 0.000 1.060 171 I CA -0.064 61.267 61.300 0.052 0.000 1.071 171 I CB 1.959 39.981 38.000 0.036 0.000 1.216 171 I HN 0.497 nan 8.210 nan 0.000 0.442 172 S N 7.190 122.928 115.700 0.063 0.000 2.442 172 S HA 0.702 5.172 4.470 -0.001 0.000 0.297 172 S C -0.336 174.288 174.600 0.040 0.000 1.131 172 S CA -0.527 57.708 58.200 0.060 0.000 1.092 172 S CB 1.154 64.395 63.200 0.069 0.000 0.998 172 S HN 0.347 nan 8.310 nan 0.000 0.478 173 L N 3.593 124.840 121.223 0.040 0.000 2.354 173 L HA 0.509 4.849 4.340 -0.001 0.000 0.269 173 L C -2.653 174.243 176.870 0.043 0.000 1.005 173 L CA -2.840 52.021 54.840 0.035 0.000 0.819 173 L CB 1.840 43.914 42.059 0.026 0.000 1.311 173 L HN 0.316 nan 8.230 nan 0.000 0.423 174 P HA -0.005 nan 4.420 nan 0.000 0.262 174 P C 0.162 177.486 177.300 0.040 0.000 1.199 174 P CA -0.029 63.104 63.100 0.054 0.000 0.763 174 P CB 0.619 32.353 31.700 0.056 0.000 0.790 175 K N 4.015 124.448 120.400 0.054 0.000 2.103 175 K HA -0.208 4.112 4.320 -0.001 0.000 0.207 175 K C 0.877 177.469 176.600 -0.013 0.000 1.048 175 K CA 1.664 57.982 56.287 0.051 0.000 0.930 175 K CB -0.178 32.365 32.500 0.072 0.000 0.716 175 K HN 0.292 nan 8.250 nan 0.000 0.444 176 N N 1.130 119.800 118.700 -0.050 0.000 2.520 176 N HA -0.119 4.621 4.740 -0.001 0.000 0.185 176 N C 0.075 175.528 175.510 -0.095 0.000 1.068 176 N CA 1.088 54.066 53.050 -0.120 0.000 0.911 176 N CB 0.048 38.382 38.487 -0.255 0.000 0.961 176 N HN 0.313 nan 8.380 nan 0.000 0.446 177 D N -1.166 119.200 120.400 -0.056 0.000 2.785 177 D HA 0.098 4.738 4.640 -0.001 0.000 0.324 177 D C 0.988 177.265 176.300 -0.039 0.000 1.523 177 D CA -0.224 53.748 54.000 -0.046 0.000 0.789 177 D CB -0.101 40.682 40.800 -0.027 0.000 1.171 177 D HN -0.154 nan 8.370 nan 0.000 0.447 178 L N 0.437 121.634 121.223 -0.043 0.000 1.989 178 L HA -0.027 4.313 4.340 -0.001 0.000 0.211 178 L C 1.864 178.679 176.870 -0.092 0.000 1.071 178 L CA 1.664 56.479 54.840 -0.042 0.000 0.749 178 L CB -0.726 41.327 42.059 -0.009 0.000 0.890 178 L HN 0.356 nan 8.230 nan 0.000 0.431 179 L N -0.641 120.493 121.223 -0.148 0.000 1.971 179 L HA -0.292 4.047 4.340 -0.001 0.000 0.215 179 L C 2.529 179.337 176.870 -0.104 0.000 1.072 179 L CA 1.940 56.648 54.840 -0.220 0.000 0.758 179 L CB -0.782 41.139 42.059 -0.230 0.000 0.889 179 L HN 0.363 nan 8.230 nan 0.000 0.433 180 Q N -0.525 119.242 119.800 -0.055 0.000 2.077 180 Q HA -0.186 4.154 4.340 -0.001 0.000 0.206 180 Q C 2.270 178.270 176.000 -0.000 0.000 0.989 180 Q CA 1.691 57.486 55.803 -0.013 0.000 0.853 180 Q CB -0.406 28.326 28.738 -0.009 0.000 0.907 180 Q HN 0.332 nan 8.270 nan 0.000 0.418 181 R N 0.000 120.494 120.500 -0.010 0.000 2.152 181 R HA -0.022 4.317 4.340 -0.001 0.000 0.232 181 R C 2.165 178.470 176.300 0.010 0.000 1.117 181 R CA 0.865 56.966 56.100 0.003 0.000 0.981 181 R CB -0.558 29.743 30.300 0.002 0.000 0.870 181 R HN 0.350 nan 8.270 nan 0.000 0.451 182 L N 0.368 121.592 121.223 0.002 0.000 2.131 182 L HA -0.122 4.218 4.340 -0.001 0.000 0.206 182 L C 1.727 178.648 176.870 0.085 0.000 1.087 182 L CA 1.011 55.871 54.840 0.033 0.000 0.767 182 L CB -0.347 41.717 42.059 0.009 0.000 0.917 182 L HN 0.019 nan 8.230 nan 0.000 0.441 183 D N 0.373 120.830 120.400 0.095 0.000 2.144 183 D HA -0.160 4.480 4.640 -0.001 0.000 0.199 183 D C 2.206 178.546 176.300 0.066 0.000 0.984 183 D CA 1.442 55.507 54.000 0.108 0.000 0.834 183 D CB 0.005 40.867 40.800 0.103 0.000 0.955 183 D HN 0.297 nan 8.370 nan 0.000 0.465 184 A N 0.853 123.701 122.820 0.047 0.000 1.877 184 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 184 A C 2.406 180.010 177.584 0.034 0.000 1.186 184 A CA 1.006 53.064 52.037 0.035 0.000 0.620 184 A CB -0.881 18.134 19.000 0.026 0.000 0.822 184 A HN 0.220 nan 8.150 nan 0.000 0.443 185 L N -0.434 120.809 121.223 0.033 0.000 2.127 185 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 185 L C 2.417 179.308 176.870 0.034 0.000 1.089 185 L CA 0.968 55.825 54.840 0.028 0.000 0.757 185 L CB -0.486 41.587 42.059 0.023 0.000 0.899 185 L HN 0.259 nan 8.230 nan 0.000 0.434 186 V N -0.358 119.581 119.914 0.043 0.000 2.548 186 V HA -0.165 3.954 4.120 -0.001 0.000 0.249 186 V C 2.550 178.681 176.094 0.062 0.000 1.055 186 V CA 1.599 63.923 62.300 0.039 0.000 1.065 186 V CB -0.454 31.390 31.823 0.036 0.000 0.681 186 V HN 0.454 nan 8.190 nan 0.000 0.462 187 A N -0.414 122.441 122.820 0.059 0.000 1.935 187 A HA -0.085 4.234 4.320 -0.001 0.000 0.214 187 A C 2.137 179.754 177.584 0.055 0.000 1.178 187 A CA 1.077 53.151 52.037 0.061 0.000 0.640 187 A CB -0.268 18.759 19.000 0.045 0.000 0.825 187 A HN 0.540 nan 8.150 nan 0.000 0.447 188 E N 0.037 120.262 120.200 0.042 0.000 2.152 188 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 188 E C 1.035 177.654 176.600 0.033 0.000 0.983 188 E CA 1.329 57.747 56.400 0.029 0.000 0.818 188 E CB 0.014 29.725 29.700 0.019 0.000 0.758 188 E HN 0.814 nan 8.360 nan 0.000 0.467 189 E N -1.111 119.117 120.200 0.047 0.000 2.676 189 E HA 0.029 4.378 4.350 -0.001 0.000 0.222 189 E C 0.117 176.795 176.600 0.130 0.000 0.968 189 E CA -0.141 56.288 56.400 0.050 0.000 1.090 189 E CB 0.210 29.908 29.700 -0.003 0.000 1.066 189 E HN 0.301 nan 8.360 nan 0.000 0.496 190 H N 1.204 120.278 119.070 0.007 0.000 3.329 190 H HA -0.183 4.372 4.556 -0.001 0.000 0.245 190 H C 0.364 175.710 175.328 0.029 0.000 1.099 190 H CA 0.660 56.718 56.048 0.016 0.000 1.186 190 H CB -1.285 28.488 29.762 0.019 0.000 1.243 190 H HN 0.382 nan 8.280 nan 0.000 0.319 191 L N -0.313 120.900 121.223 -0.018 0.000 2.464 191 L HA 0.502 4.842 4.340 -0.001 0.000 0.224 191 L C 0.152 176.969 176.870 -0.088 0.000 1.219 191 L CA 0.169 54.987 54.840 -0.036 0.000 0.831 191 L CB 0.606 42.695 42.059 0.050 0.000 1.284 191 L HN 0.037 nan 8.230 nan 0.000 0.522 192 T N 0.367 114.882 114.554 -0.065 0.000 2.807 192 T HA 0.537 4.887 4.350 -0.001 0.000 0.279 192 T C -0.256 174.416 174.700 -0.046 0.000 0.993 192 T CA -0.475 61.577 62.100 -0.080 0.000 0.970 192 T CB 1.751 70.555 68.868 -0.107 0.000 0.950 192 T HN 0.446 nan 8.240 nan 0.000 0.441 193 V N 2.729 122.622 119.914 -0.036 0.000 2.607 193 V HA 0.227 4.347 4.120 -0.001 0.000 0.289 193 V C 0.514 176.590 176.094 -0.030 0.000 1.053 193 V CA -0.681 61.616 62.300 -0.005 0.000 0.996 193 V CB 1.454 33.340 31.823 0.106 0.000 0.995 193 V HN 0.923 nan 8.190 nan 0.000 0.476 194 D N 2.962 123.329 120.400 -0.054 0.000 2.414 194 D HA 0.307 4.946 4.640 -0.001 0.000 0.242 194 D C 1.075 177.367 176.300 -0.015 0.000 1.129 194 D CA 0.497 54.462 54.000 -0.059 0.000 0.885 194 D CB 1.557 42.294 40.800 -0.105 0.000 1.198 194 D HN 0.628 nan 8.370 nan 0.000 0.437 195 A N 3.813 126.634 122.820 0.001 0.000 1.972 195 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 195 A C 2.068 179.706 177.584 0.090 0.000 1.169 195 A CA 1.299 53.362 52.037 0.043 0.000 0.635 195 A CB -0.293 18.721 19.000 0.023 0.000 0.810 195 A HN 0.708 nan 8.150 nan 0.000 0.446 196 R N -1.017 119.526 120.500 0.073 0.000 2.075 196 R HA 0.009 4.349 4.340 -0.001 0.000 0.226 196 R C 2.000 178.381 176.300 0.135 0.000 1.114 196 R CA 1.168 57.359 56.100 0.151 0.000 0.972 196 R CB -0.461 29.969 30.300 0.217 0.000 0.869 196 R HN 0.342 nan 8.270 nan 0.000 0.437 197 V N 0.058 119.866 119.914 -0.177 0.000 2.295 197 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 197 V C 1.813 177.867 176.094 -0.068 0.000 1.049 197 V CA 1.732 63.745 62.300 -0.478 0.000 1.024 197 V CB -0.499 30.941 31.823 -0.638 0.000 0.648 197 V HN 0.293 nan 8.190 nan 0.000 0.447 198 Y N 0.772 121.025 120.300 -0.077 0.000 2.242 198 Y HA -0.205 4.345 4.550 -0.000 0.000 0.291 198 Y C 2.796 178.705 175.900 0.014 0.000 1.137 198 Y CA 1.815 59.899 58.100 -0.027 0.000 1.181 198 Y CB -0.082 38.357 38.460 -0.035 0.000 0.989 198 Y HN 0.202 nan 8.280 nan 0.000 0.527 199 S N -0.886 114.929 115.700 0.191 0.000 2.382 199 S HA -0.240 4.230 4.470 -0.001 0.000 0.228 199 S C 1.682 176.339 174.600 0.094 0.000 1.027 199 S CA 1.391 59.674 58.200 0.137 0.000 0.991 199 S CB -0.688 62.601 63.200 0.149 0.000 0.823 199 S HN 0.628 nan 8.310 nan 0.000 0.469 200 Y N 2.281 122.600 120.300 0.031 0.000 2.145 200 Y HA -0.115 4.435 4.550 -0.001 0.000 0.286 200 Y C 2.440 178.300 175.900 -0.068 0.000 1.145 200 Y CA 1.036 59.163 58.100 0.044 0.000 1.148 200 Y CB -0.754 37.844 38.460 0.230 0.000 0.981 200 Y HN 0.217 nan 8.280 nan 0.000 0.507 201 A N 0.157 122.966 122.820 -0.019 0.000 1.908 201 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 201 A C 2.287 179.668 177.584 -0.338 0.000 1.181 201 A CA 1.877 53.787 52.037 -0.212 0.000 0.627 201 A CB -1.162 17.627 19.000 -0.352 0.000 0.818 201 A HN 0.560 nan 8.150 nan 0.000 0.445 202 L N -0.898 120.098 121.223 -0.378 0.000 2.046 202 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 202 L C 3.101 179.540 176.870 -0.719 0.000 1.077 202 L CA 1.126 55.656 54.840 -0.517 0.000 0.747 202 L CB -0.477 41.368 42.059 -0.356 0.000 0.896 202 L HN 0.442 nan 8.230 nan 0.000 0.432 203 A N -0.109 122.449 122.820 -0.437 0.000 1.930 203 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 203 A C 2.237 179.655 177.584 -0.277 0.000 1.175 203 A CA 1.216 53.065 52.037 -0.312 0.000 0.627 203 A CB -0.650 18.230 19.000 -0.200 0.000 0.815 203 A HN 0.353 nan 8.150 nan 0.000 0.443 204 L N -0.544 120.476 121.223 -0.339 0.000 2.042 204 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 204 L C 2.663 179.427 176.870 -0.177 0.000 1.076 204 L CA 2.071 56.748 54.840 -0.272 0.000 0.749 204 L CB -0.437 41.451 42.059 -0.285 0.000 0.893 204 L HN 0.502 nan 8.230 nan 0.000 0.432 205 K N -0.728 119.554 120.400 -0.197 0.000 2.025 205 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 205 K C 2.242 178.865 176.600 0.037 0.000 1.049 205 K CA 1.252 57.482 56.287 -0.095 0.000 0.933 205 K CB -0.033 32.405 32.500 -0.104 0.000 0.714 205 K HN 0.281 nan 8.250 nan 0.000 0.438 206 H N 0.130 119.160 119.070 -0.067 0.000 2.421 206 H HA -0.039 4.517 4.556 -0.001 0.000 0.298 206 H C 1.907 177.204 175.328 -0.051 0.000 1.087 206 H CA 1.320 57.339 56.048 -0.049 0.000 1.330 206 H CB -0.459 29.279 29.762 -0.040 0.000 1.388 206 H HN 0.390 nan 8.280 nan 0.000 0.526 207 A N 1.215 124.066 122.820 0.052 0.000 1.897 207 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 207 A C 1.541 179.119 177.584 -0.011 0.000 1.181 207 A CA 0.471 52.509 52.037 0.002 0.000 0.620 207 A CB -0.130 18.845 19.000 -0.042 0.000 0.821 207 A HN 0.293 nan 8.150 nan 0.000 0.443 208 N N 0.000 118.686 118.700 -0.024 0.000 1.763 208 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 208 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 208 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667