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 1qn6_1_B DATA FIRST_RESID 12 DATA SEQUENCE VDLSKHPSGI VPTLQNIVST VNLDCKLDLK AIALQARNAE YNPKRFAAVI DATA SEQUENCE MRIREPKTTA LIFASGKMVC TGAKSEDFSK MAARKYARIV QKLGFPAKFK DATA SEQUENCE DFKIQNIVGS CDVKFPIRLE GLAYSHAAFS SYEPELFPGL IYRMKVPKIV DATA SEQUENCE LLIFVSGKIV ITGAKMRDET YKAFENIYPV LSEFRKI 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.097 176.094 0.004 0.000 1.182 12 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 12 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 13 D N 3.800 124.225 120.400 0.041 0.000 2.435 13 D HA 0.280 4.920 4.640 -0.000 0.000 0.230 13 D C 1.134 177.477 176.300 0.072 0.000 1.215 13 D CA 0.037 54.071 54.000 0.057 0.000 0.947 13 D CB 0.662 41.503 40.800 0.068 0.000 1.048 13 D HN 0.521 nan 8.370 nan 0.000 0.512 14 L N 1.931 123.180 121.223 0.043 0.000 2.549 14 L HA -0.126 4.214 4.340 -0.000 0.000 0.230 14 L C 1.932 178.813 176.870 0.018 0.000 1.162 14 L CA 0.462 55.327 54.840 0.042 0.000 0.834 14 L CB -0.246 41.833 42.059 0.033 0.000 0.947 14 L HN 0.286 nan 8.230 nan 0.000 0.452 15 S N -0.892 114.809 115.700 0.001 0.000 2.425 15 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 15 S C 1.985 176.547 174.600 -0.063 0.000 1.024 15 S CA 0.597 58.785 58.200 -0.019 0.000 0.951 15 S CB 0.089 63.281 63.200 -0.014 0.000 0.796 15 S HN 0.256 nan 8.310 nan 0.000 0.498 16 K N 0.770 121.098 120.400 -0.120 0.000 2.308 16 K HA 0.115 4.435 4.320 -0.000 0.000 0.197 16 K C -0.184 176.065 176.600 -0.586 0.000 1.049 16 K CA 0.665 56.749 56.287 -0.337 0.000 0.991 16 K CB 0.266 32.520 32.500 -0.410 0.000 0.836 16 K HN 0.405 nan 8.250 nan 0.000 0.500 17 H N 0.030 119.064 119.070 -0.059 0.000 2.429 17 H HA 0.211 4.767 4.556 -0.000 0.000 0.231 17 H C -2.197 173.120 175.328 -0.018 0.000 1.416 17 H CA -1.609 54.407 56.048 -0.052 0.000 1.443 17 H CB 1.512 31.198 29.762 -0.127 0.000 1.591 17 H HN -0.085 nan 8.280 nan 0.000 0.507 18 P HA -0.215 nan 4.420 nan 0.000 0.217 18 P C 1.866 179.218 177.300 0.087 0.000 1.151 18 P CA 1.801 64.940 63.100 0.064 0.000 0.849 18 P CB 0.310 32.041 31.700 0.051 0.000 0.787 19 S N -2.041 113.709 115.700 0.084 0.000 2.447 19 S HA 0.060 4.530 4.470 -0.000 0.000 0.233 19 S C 1.853 176.459 174.600 0.010 0.000 1.006 19 S CA 0.974 59.193 58.200 0.032 0.000 0.957 19 S CB -1.439 61.572 63.200 -0.315 0.000 0.773 19 S HN 0.317 nan 8.310 nan 0.000 0.507 20 G N 0.786 109.603 108.800 0.028 0.000 2.179 20 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 20 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 20 G C -0.011 174.848 174.900 -0.069 0.000 0.977 20 G CA 0.285 45.383 45.100 -0.002 0.000 0.641 20 G HN 0.613 nan 8.290 nan 0.000 0.533 21 I N 1.019 121.536 120.570 -0.090 0.000 2.354 21 I HA 0.517 4.687 4.170 -0.000 0.000 0.292 21 I C 0.001 175.943 176.117 -0.292 0.000 0.989 21 I CA -1.167 60.014 61.300 -0.198 0.000 1.188 21 I CB 2.055 39.898 38.000 -0.261 0.000 1.342 21 I HN -0.132 nan 8.210 nan 0.000 0.457 22 V N 7.587 127.265 119.914 -0.392 0.000 2.334 22 V HA 0.314 4.434 4.120 -0.000 0.000 0.281 22 V C -2.151 173.747 176.094 -0.327 0.000 1.016 22 V CA -1.738 60.254 62.300 -0.512 0.000 0.832 22 V CB 1.153 32.581 31.823 -0.657 0.000 0.999 22 V HN 0.594 nan 8.190 nan 0.000 0.439 23 P HA 0.149 nan 4.420 nan 0.000 0.266 23 P C -0.066 177.229 177.300 -0.010 0.000 1.195 23 P CA 0.219 63.233 63.100 -0.143 0.000 0.768 23 P CB 0.304 31.998 31.700 -0.009 0.000 0.838 24 T N 3.744 118.275 114.554 -0.039 0.000 2.806 24 T HA 0.317 4.667 4.350 -0.000 0.000 0.290 24 T C 0.288 175.005 174.700 0.029 0.000 0.966 24 T CA -0.489 61.611 62.100 -0.000 0.000 1.060 24 T CB 0.131 68.985 68.868 -0.023 0.000 0.927 24 T HN 0.166 nan 8.240 nan 0.000 0.485 25 L N 3.768 125.024 121.223 0.055 0.000 2.360 25 L HA 0.224 4.564 4.340 -0.000 0.000 0.276 25 L C 1.351 178.252 176.870 0.051 0.000 1.121 25 L CA -0.399 54.472 54.840 0.052 0.000 0.845 25 L CB 0.657 42.754 42.059 0.063 0.000 1.143 25 L HN 0.629 nan 8.230 nan 0.000 0.452 26 Q N 1.812 121.636 119.800 0.041 0.000 2.378 26 Q HA 0.175 4.515 4.340 -0.000 0.000 0.229 26 Q C -0.158 175.867 176.000 0.042 0.000 0.882 26 Q CA 0.260 56.085 55.803 0.036 0.000 0.936 26 Q CB 0.730 29.484 28.738 0.026 0.000 1.092 26 Q HN 0.684 nan 8.270 nan 0.000 0.535 27 N N -0.109 118.619 118.700 0.047 0.000 2.431 27 N HA 0.305 5.045 4.740 -0.000 0.000 0.275 27 N C -1.915 173.628 175.510 0.056 0.000 1.091 27 N CA -0.281 52.800 53.050 0.051 0.000 0.922 27 N CB 1.396 39.905 38.487 0.037 0.000 1.666 27 N HN -0.204 nan 8.380 nan 0.000 0.484 28 I N 2.571 123.185 120.570 0.072 0.000 2.498 28 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 28 I C -0.663 175.496 176.117 0.070 0.000 1.032 28 I CA -0.864 60.481 61.300 0.075 0.000 1.073 28 I CB 1.615 39.684 38.000 0.116 0.000 1.251 28 I HN 0.275 nan 8.210 nan 0.000 0.426 29 V N 5.244 125.181 119.914 0.038 0.000 2.409 29 V HA 0.618 4.738 4.120 -0.000 0.000 0.291 29 V C 0.146 176.230 176.094 -0.017 0.000 1.020 29 V CA -0.333 61.981 62.300 0.022 0.000 0.848 29 V CB 1.753 33.579 31.823 0.005 0.000 0.990 29 V HN 0.952 nan 8.190 nan 0.000 0.430 30 S N 2.773 118.460 115.700 -0.022 0.000 2.627 30 S HA 0.935 5.405 4.470 -0.000 0.000 0.283 30 S C -0.439 174.073 174.600 -0.148 0.000 1.127 30 S CA -0.527 57.576 58.200 -0.161 0.000 0.863 30 S CB 2.438 65.531 63.200 -0.178 0.000 1.121 30 S HN 0.901 nan 8.310 nan 0.000 0.479 31 T N -2.020 112.361 114.554 -0.289 0.000 2.906 31 T HA 0.837 5.187 4.350 -0.000 0.000 0.295 31 T C -0.955 173.592 174.700 -0.255 0.000 1.075 31 T CA -0.823 61.169 62.100 -0.180 0.000 1.005 31 T CB 1.392 70.175 68.868 -0.143 0.000 1.136 31 T HN 1.435 nan 8.240 nan 0.000 0.498 32 V N 0.984 120.807 119.914 -0.151 0.000 3.120 32 V HA 0.658 4.778 4.120 -0.000 0.000 0.303 32 V C -1.752 174.258 176.094 -0.139 0.000 1.238 32 V CA -0.929 61.240 62.300 -0.218 0.000 1.008 32 V CB 2.405 33.995 31.823 -0.388 0.000 1.064 32 V HN 1.096 nan 8.190 nan 0.000 0.434 33 N N 4.620 123.237 118.700 -0.139 0.000 2.546 33 N HA 0.390 5.130 4.740 -0.000 0.000 0.238 33 N C 0.743 176.236 175.510 -0.028 0.000 0.984 33 N CA -0.345 52.667 53.050 -0.063 0.000 0.935 33 N CB 1.061 39.518 38.487 -0.050 0.000 1.122 33 N HN 0.719 nan 8.380 nan 0.000 0.510 34 L N 1.267 122.495 121.223 0.009 0.000 2.353 34 L HA -0.066 4.274 4.340 -0.000 0.000 0.220 34 L C 0.309 177.216 176.870 0.062 0.000 1.133 34 L CA 0.551 55.428 54.840 0.062 0.000 0.798 34 L CB -0.382 41.715 42.059 0.063 0.000 0.922 34 L HN 0.568 nan 8.230 nan 0.000 0.445 35 D N 0.041 120.463 120.400 0.035 0.000 2.723 35 D HA -0.196 4.444 4.640 -0.000 0.000 0.236 35 D C -0.576 175.752 176.300 0.047 0.000 1.138 35 D CA 0.861 54.883 54.000 0.036 0.000 0.676 35 D CB -1.010 39.817 40.800 0.045 0.000 1.069 35 D HN 0.505 nan 8.370 nan 0.000 0.430 36 C N -0.728 118.598 119.300 0.043 0.000 3.279 36 C HA 0.553 5.013 4.460 -0.000 0.000 0.386 36 C C -0.143 174.871 174.990 0.040 0.000 1.081 36 C CA -1.410 57.643 59.018 0.057 0.000 1.192 36 C CB 0.955 28.750 27.740 0.093 0.000 1.552 36 C HN 0.226 nan 8.230 nan 0.000 0.559 37 K N 2.079 122.509 120.400 0.049 0.000 2.355 37 K HA 0.597 4.917 4.320 -0.000 0.000 0.270 37 K C -0.486 176.124 176.600 0.017 0.000 1.003 37 K CA 0.152 56.457 56.287 0.029 0.000 0.957 37 K CB 0.534 33.060 32.500 0.044 0.000 0.939 37 K HN 0.644 nan 8.250 nan 0.000 0.482 38 L N 1.221 122.395 121.223 -0.081 0.000 2.341 38 L HA 0.282 4.622 4.340 -0.000 0.000 0.267 38 L C -0.411 176.359 176.870 -0.168 0.000 1.009 38 L CA -0.991 53.681 54.840 -0.281 0.000 0.819 38 L CB 1.734 43.515 42.059 -0.463 0.000 1.323 38 L HN 0.557 nan 8.230 nan 0.000 0.425 39 D N 1.915 122.230 120.400 -0.142 0.000 2.485 39 D HA 0.257 4.897 4.640 -0.000 0.000 0.229 39 D C 0.888 177.101 176.300 -0.146 0.000 1.101 39 D CA -0.235 53.767 54.000 0.002 0.000 0.906 39 D CB 0.995 41.932 40.800 0.229 0.000 1.019 39 D HN 0.432 nan 8.370 nan 0.000 0.516 40 L N 2.431 123.495 121.223 -0.265 0.000 2.187 40 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 40 L C 1.785 178.364 176.870 -0.485 0.000 1.100 40 L CA 0.987 55.517 54.840 -0.516 0.000 0.765 40 L CB -0.174 41.394 42.059 -0.818 0.000 0.904 40 L HN 0.180 nan 8.230 nan 0.000 0.437 41 K N 0.360 120.650 120.400 -0.184 0.000 2.103 41 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 41 K C 2.191 178.807 176.600 0.026 0.000 1.052 41 K CA 1.224 57.519 56.287 0.014 0.000 0.945 41 K CB -0.529 32.041 32.500 0.116 0.000 0.722 41 K HN 0.202 nan 8.250 nan 0.000 0.443 42 A N 0.911 123.759 122.820 0.047 0.000 1.898 42 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 42 A C 2.202 179.844 177.584 0.097 0.000 1.181 42 A CA 1.164 53.262 52.037 0.102 0.000 0.620 42 A CB -0.639 18.476 19.000 0.192 0.000 0.819 42 A HN 0.177 nan 8.150 nan 0.000 0.442 43 I N -0.108 120.490 120.570 0.048 0.000 2.163 43 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 43 I C 2.906 179.011 176.117 -0.020 0.000 1.085 43 I CA 1.226 62.525 61.300 -0.001 0.000 1.347 43 I CB -0.335 37.556 38.000 -0.181 0.000 1.044 43 I HN 0.367 nan 8.210 nan 0.000 0.408 44 A N 0.392 123.174 122.820 -0.063 0.000 2.067 44 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 44 A C 2.244 179.855 177.584 0.044 0.000 1.158 44 A CA 1.193 53.230 52.037 -0.001 0.000 0.661 44 A CB -0.497 18.536 19.000 0.056 0.000 0.801 44 A HN 0.414 nan 8.150 nan 0.000 0.452 45 L N -1.148 120.104 121.223 0.048 0.000 2.202 45 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 45 L C 2.554 179.451 176.870 0.046 0.000 1.083 45 L CA 0.595 55.465 54.840 0.051 0.000 0.790 45 L CB -0.326 41.765 42.059 0.053 0.000 0.942 45 L HN 0.332 nan 8.230 nan 0.000 0.452 46 Q N 0.497 120.329 119.800 0.053 0.000 2.163 46 Q HA 0.174 4.514 4.340 -0.000 0.000 0.198 46 Q C 1.079 177.109 176.000 0.049 0.000 0.954 46 Q CA 0.632 56.466 55.803 0.052 0.000 0.851 46 Q CB -0.397 28.381 28.738 0.067 0.000 0.928 46 Q HN 0.334 nan 8.270 nan 0.000 0.459 47 A N 1.771 124.621 122.820 0.051 0.000 2.406 47 A HA 0.222 4.542 4.320 -0.000 0.000 0.243 47 A C 0.082 177.690 177.584 0.041 0.000 1.082 47 A CA -0.274 51.791 52.037 0.047 0.000 0.786 47 A CB 0.200 19.226 19.000 0.043 0.000 1.029 47 A HN 0.157 nan 8.150 nan 0.000 0.495 48 R N 1.993 122.517 120.500 0.040 0.000 2.296 48 R HA 0.126 4.466 4.340 -0.000 0.000 0.327 48 R C -0.418 175.904 176.300 0.037 0.000 1.137 48 R CA -0.060 56.060 56.100 0.034 0.000 1.020 48 R CB -0.372 29.946 30.300 0.029 0.000 1.110 48 R HN 0.897 nan 8.270 nan 0.000 0.499 49 N N 2.008 120.729 118.700 0.036 0.000 2.791 49 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 49 N C -1.808 173.726 175.510 0.040 0.000 1.082 49 N CA 0.866 53.937 53.050 0.036 0.000 0.680 49 N CB -0.529 37.977 38.487 0.032 0.000 0.918 49 N HN 0.645 nan 8.380 nan 0.000 0.555 50 A N 1.510 124.353 122.820 0.039 0.000 2.316 50 A HA 0.516 4.836 4.320 -0.000 0.000 0.324 50 A C 0.124 177.738 177.584 0.050 0.000 1.375 50 A CA -0.512 51.543 52.037 0.031 0.000 0.882 50 A CB 0.625 19.631 19.000 0.011 0.000 1.152 50 A HN 0.304 nan 8.150 nan 0.000 0.512 51 E N 0.928 121.160 120.200 0.053 0.000 2.392 51 E HA 0.350 4.700 4.350 -0.000 0.000 0.264 51 E C -1.055 175.645 176.600 0.166 0.000 1.024 51 E CA 0.731 57.180 56.400 0.082 0.000 0.903 51 E CB 0.507 30.239 29.700 0.053 0.000 0.963 51 E HN 0.499 nan 8.360 nan 0.000 0.432 52 Y N 2.741 123.034 120.300 -0.010 0.000 2.313 52 Y HA 0.346 4.896 4.550 -0.000 0.000 0.320 52 Y C -1.704 174.196 175.900 0.000 0.000 1.171 52 Y CA -1.066 57.026 58.100 -0.014 0.000 1.093 52 Y CB 1.202 39.645 38.460 -0.028 0.000 1.224 52 Y HN 0.481 nan 8.280 nan 0.000 0.421 53 N N 8.715 127.206 118.700 -0.347 0.000 2.675 53 N HA 0.347 5.087 4.740 -0.000 0.000 0.254 53 N C -2.444 172.822 175.510 -0.406 0.000 1.224 53 N CA -2.152 50.683 53.050 -0.359 0.000 0.777 53 N CB 1.967 40.377 38.487 -0.129 0.000 1.256 53 N HN 0.344 nan 8.380 nan 0.000 0.531 54 P HA -0.154 nan 4.420 nan 0.000 0.221 54 P C 0.622 177.824 177.300 -0.163 0.000 1.145 54 P CA 1.124 63.986 63.100 -0.396 0.000 0.795 54 P CB 0.613 32.075 31.700 -0.396 0.000 0.775 55 K N -0.504 119.810 120.400 -0.143 0.000 2.211 55 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 55 K C 2.483 179.069 176.600 -0.023 0.000 1.050 55 K CA 0.855 57.102 56.287 -0.067 0.000 0.945 55 K CB -0.084 32.380 32.500 -0.060 0.000 0.732 55 K HN 0.046 nan 8.250 nan 0.000 0.451 56 R N -1.027 119.465 120.500 -0.013 0.000 2.103 56 R HA 0.134 4.474 4.340 -0.000 0.000 0.212 56 R C -0.504 175.910 176.300 0.190 0.000 1.107 56 R CA 0.421 56.556 56.100 0.059 0.000 1.025 56 R CB 0.481 30.805 30.300 0.039 0.000 0.929 56 R HN 0.001 nan 8.270 nan 0.000 0.456 57 F N -1.436 118.495 119.950 -0.032 0.000 2.628 57 F HA 0.404 4.931 4.527 0.000 0.000 0.309 57 F C -0.780 175.051 175.800 0.051 0.000 1.108 57 F CA -1.252 56.762 58.000 0.023 0.000 0.971 57 F CB 1.730 40.748 39.000 0.030 0.000 1.279 57 F HN -0.039 nan 8.300 nan 0.000 0.441 58 A N 3.659 126.167 122.820 -0.520 0.000 2.281 58 A HA 0.647 4.967 4.320 -0.000 0.000 0.231 58 A C 0.154 177.598 177.584 -0.234 0.000 1.317 58 A CA 0.816 52.700 52.037 -0.255 0.000 0.959 58 A CB -1.311 17.575 19.000 -0.191 0.000 0.900 58 A HN 1.076 nan 8.150 nan 0.000 0.497 59 A N -1.133 121.548 122.820 -0.231 0.000 2.515 59 A HA 0.653 4.973 4.320 -0.000 0.000 0.296 59 A C -0.724 176.849 177.584 -0.020 0.000 1.094 59 A CA -0.438 51.366 52.037 -0.389 0.000 0.718 59 A CB 1.244 19.749 19.000 -0.825 0.000 1.307 59 A HN 0.331 nan 8.150 nan 0.000 0.408 60 V N 2.089 121.860 119.914 -0.238 0.000 2.432 60 V HA 0.303 4.423 4.120 -0.000 0.000 0.275 60 V C -0.253 175.765 176.094 -0.126 0.000 1.043 60 V CA 0.015 62.230 62.300 -0.142 0.000 0.925 60 V CB 0.912 32.551 31.823 -0.307 0.000 0.985 60 V HN 0.615 nan 8.190 nan 0.000 0.466 61 I N 6.263 126.816 120.570 -0.029 0.000 2.315 61 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 61 I C -0.028 176.062 176.117 -0.045 0.000 1.006 61 I CA 0.125 61.394 61.300 -0.052 0.000 1.265 61 I CB 1.133 39.127 38.000 -0.010 0.000 1.387 61 I HN 0.535 nan 8.210 nan 0.000 0.475 62 M N 6.453 126.003 119.600 -0.084 0.000 2.572 62 M HA 0.598 5.078 4.480 -0.000 0.000 0.299 62 M C -1.332 174.997 176.300 0.049 0.000 1.205 62 M CA -0.525 54.770 55.300 -0.009 0.000 0.876 62 M CB 2.507 35.102 32.600 -0.009 0.000 1.728 62 M HN 0.532 nan 8.290 nan 0.000 0.458 63 R N 3.379 123.979 120.500 0.168 0.000 2.725 63 R HA 0.763 5.103 4.340 -0.000 0.000 0.277 63 R C -1.270 175.162 176.300 0.221 0.000 0.987 63 R CA -0.807 55.426 56.100 0.222 0.000 0.901 63 R CB 2.461 32.825 30.300 0.106 0.000 1.207 63 R HN 0.783 nan 8.270 nan 0.000 0.463 64 I N -2.284 118.395 120.570 0.182 0.000 2.892 64 I HA 0.495 4.665 4.170 -0.000 0.000 0.306 64 I C 0.533 176.650 176.117 -0.001 0.000 1.078 64 I CA -1.182 60.129 61.300 0.018 0.000 1.032 64 I CB 2.669 40.565 38.000 -0.175 0.000 1.229 64 I HN 0.473 nan 8.210 nan 0.000 0.435 65 R N 0.550 121.032 120.500 -0.030 0.000 2.093 65 R HA 0.180 4.520 4.340 -0.000 0.000 0.224 65 R C -0.293 175.967 176.300 -0.066 0.000 1.101 65 R CA 0.906 56.984 56.100 -0.037 0.000 0.979 65 R CB 0.179 30.458 30.300 -0.035 0.000 0.877 65 R HN 0.625 nan 8.270 nan 0.000 0.441 66 E N 0.190 120.339 120.200 -0.085 0.000 2.281 66 E HA 0.297 4.647 4.350 -0.000 0.000 0.266 66 E C -2.624 173.906 176.600 -0.116 0.000 0.893 66 E CA -2.250 54.081 56.400 -0.113 0.000 0.798 66 E CB 2.128 31.768 29.700 -0.099 0.000 1.245 66 E HN -0.066 nan 8.360 nan 0.000 0.410 67 P HA 0.082 nan 4.420 nan 0.000 0.275 67 P C -0.251 176.986 177.300 -0.104 0.000 1.227 67 P CA -0.304 62.677 63.100 -0.198 0.000 0.781 67 P CB 0.668 32.271 31.700 -0.161 0.000 0.906 68 K N 3.008 123.342 120.400 -0.109 0.000 2.361 68 K HA 0.192 4.512 4.320 -0.000 0.000 0.283 68 K C -0.320 176.292 176.600 0.020 0.000 1.078 68 K CA 0.427 56.691 56.287 -0.038 0.000 1.041 68 K CB -0.553 31.918 32.500 -0.048 0.000 0.932 68 K HN 0.615 nan 8.250 nan 0.000 0.462 69 T N 0.002 114.610 114.554 0.089 0.000 2.762 69 T HA 0.399 4.749 4.350 -0.000 0.000 0.301 69 T C -0.719 174.107 174.700 0.210 0.000 1.299 69 T CA -0.968 61.228 62.100 0.160 0.000 1.005 69 T CB 1.815 70.836 68.868 0.254 0.000 1.377 69 T HN 0.284 nan 8.240 nan 0.000 0.504 70 T N 0.840 115.476 114.554 0.138 0.000 2.861 70 T HA 0.805 5.155 4.350 -0.000 0.000 0.287 70 T C -0.680 173.942 174.700 -0.129 0.000 1.003 70 T CA -0.637 61.480 62.100 0.029 0.000 0.977 70 T CB 1.475 70.344 68.868 0.003 0.000 0.996 70 T HN 1.111 nan 8.240 nan 0.000 0.448 71 A N 2.884 125.465 122.820 -0.398 0.000 2.350 71 A HA 0.871 5.191 4.320 -0.000 0.000 0.324 71 A C -1.040 176.364 177.584 -0.301 0.000 1.118 71 A CA -0.759 50.966 52.037 -0.520 0.000 0.783 71 A CB 0.833 19.101 19.000 -1.219 0.000 1.236 71 A HN 0.815 nan 8.150 nan 0.000 0.457 72 L N 3.069 124.182 121.223 -0.184 0.000 2.316 72 L HA 0.469 4.809 4.340 -0.000 0.000 0.280 72 L C -0.908 175.739 176.870 -0.370 0.000 1.006 72 L CA -0.118 54.590 54.840 -0.219 0.000 0.836 72 L CB 1.150 43.226 42.059 0.029 0.000 1.221 72 L HN 0.569 nan 8.230 nan 0.000 0.418 73 I N 3.193 123.463 120.570 -0.500 0.000 2.321 73 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 73 I C -0.574 175.172 176.117 -0.618 0.000 0.998 73 I CA -0.268 60.791 61.300 -0.401 0.000 1.227 73 I CB 1.036 38.868 38.000 -0.281 0.000 1.368 73 I HN 0.326 nan 8.210 nan 0.000 0.466 74 F N 3.251 123.131 119.950 -0.115 0.000 2.470 74 F HA 0.470 4.997 4.527 -0.000 0.000 0.329 74 F C 1.349 177.063 175.800 -0.144 0.000 1.072 74 F CA -0.610 57.312 58.000 -0.129 0.000 0.989 74 F CB 1.553 40.488 39.000 -0.109 0.000 1.193 74 F HN 0.510 nan 8.300 nan 0.000 0.481 75 A N 0.747 123.583 122.820 0.027 0.000 1.986 75 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 75 A C 2.178 179.757 177.584 -0.008 0.000 1.171 75 A CA 2.272 54.289 52.037 -0.034 0.000 0.640 75 A CB -1.236 17.756 19.000 -0.014 0.000 0.811 75 A HN 0.789 nan 8.150 nan 0.000 0.451 76 S N -2.056 113.664 115.700 0.034 0.000 2.507 76 S HA 0.283 4.753 4.470 -0.000 0.000 0.235 76 S C 1.583 176.188 174.600 0.008 0.000 0.988 76 S CA 1.275 59.482 58.200 0.012 0.000 0.944 76 S CB -0.426 62.769 63.200 -0.008 0.000 0.762 76 S HN 1.985 nan 8.310 nan 0.000 0.526 77 G N 0.507 109.315 108.800 0.015 0.000 2.213 77 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.236 77 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.236 77 G C 0.027 174.944 174.900 0.029 0.000 0.991 77 G CA -0.007 45.096 45.100 0.006 0.000 0.629 77 G HN 0.474 nan 8.290 nan 0.000 0.517 78 K N 0.372 120.805 120.400 0.054 0.000 2.237 78 K HA 0.624 4.944 4.320 -0.000 0.000 0.270 78 K C 0.154 176.863 176.600 0.181 0.000 1.015 78 K CA -0.131 56.189 56.287 0.055 0.000 0.949 78 K CB 1.470 33.951 32.500 -0.031 0.000 0.976 78 K HN 0.476 nan 8.250 nan 0.000 0.472 79 M N 1.745 121.418 119.600 0.123 0.000 2.386 79 M HA 0.265 4.745 4.480 -0.000 0.000 0.293 79 M C -1.656 174.716 176.300 0.119 0.000 1.120 79 M CA -0.824 54.563 55.300 0.145 0.000 0.909 79 M CB 1.945 34.584 32.600 0.064 0.000 1.661 79 M HN 0.194 nan 8.290 nan 0.000 0.452 80 V N 3.534 123.545 119.914 0.162 0.000 2.483 80 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 80 V C -0.895 175.226 176.094 0.045 0.000 1.035 80 V CA -0.607 61.760 62.300 0.111 0.000 0.896 80 V CB 1.582 33.517 31.823 0.186 0.000 0.986 80 V HN 0.972 nan 8.190 nan 0.000 0.447 81 C N 5.271 124.610 119.300 0.065 0.000 2.369 81 C HA 0.887 5.347 4.460 -0.000 0.000 0.322 81 C C 0.295 175.344 174.990 0.098 0.000 1.258 81 C CA 0.049 59.123 59.018 0.094 0.000 1.487 81 C CB 0.430 28.310 27.740 0.233 0.000 2.165 81 C HN 1.095 nan 8.230 nan 0.000 0.483 82 T N 1.575 116.177 114.554 0.081 0.000 2.901 82 T HA 0.783 5.133 4.350 -0.000 0.000 0.293 82 T C 0.790 175.540 174.700 0.083 0.000 1.084 82 T CA 0.320 62.462 62.100 0.071 0.000 1.008 82 T CB 1.379 70.268 68.868 0.036 0.000 1.170 82 T HN 2.206 nan 8.240 nan 0.000 0.509 83 G N 0.191 109.033 108.800 0.069 0.000 2.234 83 G HA2 0.052 4.012 3.960 -0.000 0.000 0.235 83 G HA3 0.052 4.012 3.960 -0.000 0.000 0.235 83 G C 0.513 175.454 174.900 0.069 0.000 0.997 83 G CA 0.023 45.159 45.100 0.061 0.000 0.623 83 G HN 1.600 nan 8.290 nan 0.000 0.514 84 A N 0.146 123.030 122.820 0.106 0.000 2.448 84 A HA 0.602 4.922 4.320 -0.000 0.000 0.239 84 A C 1.319 178.985 177.584 0.136 0.000 1.080 84 A CA 0.983 53.096 52.037 0.128 0.000 0.779 84 A CB 0.341 19.468 19.000 0.212 0.000 1.026 84 A HN 0.181 nan 8.150 nan 0.000 0.499 85 K N 0.167 120.672 120.400 0.174 0.000 2.404 85 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 85 K C 0.300 177.049 176.600 0.250 0.000 1.023 85 K CA 0.988 57.387 56.287 0.187 0.000 1.094 85 K CB -0.164 32.431 32.500 0.158 0.000 0.841 85 K HN 0.850 nan 8.250 nan 0.000 0.523 86 S N -1.207 114.681 115.700 0.314 0.000 2.615 86 S HA 0.342 4.812 4.470 -0.000 0.000 0.269 86 S C 0.348 175.042 174.600 0.157 0.000 1.161 86 S CA -0.754 57.553 58.200 0.178 0.000 0.817 86 S CB 1.533 64.764 63.200 0.052 0.000 1.131 86 S HN -0.120 nan 8.310 nan 0.000 0.467 87 E N 1.041 121.298 120.200 0.094 0.000 2.047 87 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 87 E C 0.974 177.647 176.600 0.121 0.000 0.987 87 E CA 1.714 58.195 56.400 0.136 0.000 0.799 87 E CB -0.206 29.559 29.700 0.109 0.000 0.752 87 E HN 0.644 nan 8.360 nan 0.000 0.449 88 D N -0.138 120.250 120.400 -0.019 0.000 2.104 88 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 88 D C 1.646 177.923 176.300 -0.038 0.000 0.994 88 D CA 0.880 54.817 54.000 -0.104 0.000 0.830 88 D CB -0.259 40.382 40.800 -0.265 0.000 0.959 88 D HN 0.103 nan 8.370 nan 0.000 0.452 89 F N 0.999 120.978 119.950 0.048 0.000 2.134 89 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 89 F C 2.774 178.622 175.800 0.080 0.000 1.097 89 F CA 0.640 58.667 58.000 0.045 0.000 1.264 89 F CB -1.064 37.964 39.000 0.047 0.000 1.001 89 F HN -0.101 nan 8.300 nan 0.000 0.479 90 S N -0.429 115.469 115.700 0.329 0.000 2.382 90 S HA -0.229 4.241 4.470 -0.000 0.000 0.228 90 S C 2.247 177.054 174.600 0.345 0.000 1.027 90 S CA 1.536 59.935 58.200 0.332 0.000 0.991 90 S CB -0.267 63.141 63.200 0.346 0.000 0.823 90 S HN 0.386 nan 8.310 nan 0.000 0.469 91 K N 0.648 121.165 120.400 0.195 0.000 2.057 91 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 91 K C 2.418 178.968 176.600 -0.083 0.000 1.050 91 K CA 1.607 57.761 56.287 -0.222 0.000 0.935 91 K CB -0.285 31.890 32.500 -0.542 0.000 0.715 91 K HN 0.666 nan 8.250 nan 0.000 0.439 92 M N -0.840 118.752 119.600 -0.014 0.000 2.159 92 M HA -0.006 4.473 4.480 -0.000 0.000 0.263 92 M C 2.057 178.358 176.300 0.002 0.000 1.063 92 M CA 1.826 57.111 55.300 -0.026 0.000 1.110 92 M CB -0.312 32.307 32.600 0.031 0.000 1.374 92 M HN 0.037 nan 8.290 nan 0.000 0.411 93 A N 1.052 123.922 122.820 0.082 0.000 1.877 93 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 93 A C 2.545 180.209 177.584 0.132 0.000 1.186 93 A CA 2.068 54.128 52.037 0.038 0.000 0.620 93 A CB -1.276 17.817 19.000 0.155 0.000 0.822 93 A HN 0.704 nan 8.150 nan 0.000 0.443 94 A N -0.030 122.999 122.820 0.348 0.000 1.908 94 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 94 A C 2.236 180.114 177.584 0.490 0.000 1.181 94 A CA 1.720 54.088 52.037 0.552 0.000 0.627 94 A CB -0.525 18.885 19.000 0.683 0.000 0.818 94 A HN 0.572 nan 8.150 nan 0.000 0.445 95 R N -0.590 119.998 120.500 0.146 0.000 2.120 95 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 95 R C 2.222 178.480 176.300 -0.071 0.000 1.123 95 R CA 1.618 57.591 56.100 -0.211 0.000 0.975 95 R CB -0.253 29.762 30.300 -0.474 0.000 0.866 95 R HN 0.504 nan 8.270 nan 0.000 0.446 96 K N -0.327 120.023 120.400 -0.083 0.000 2.026 96 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 96 K C 1.827 178.377 176.600 -0.084 0.000 1.048 96 K CA 1.490 57.689 56.287 -0.146 0.000 0.929 96 K CB -0.129 32.198 32.500 -0.289 0.000 0.713 96 K HN 0.118 nan 8.250 nan 0.000 0.439 97 Y N 0.316 120.662 120.300 0.077 0.000 2.224 97 Y HA -0.166 4.384 4.550 -0.000 0.000 0.289 97 Y C 2.301 178.255 175.900 0.091 0.000 1.146 97 Y CA 1.086 59.233 58.100 0.079 0.000 1.182 97 Y CB -0.661 37.856 38.460 0.095 0.000 0.983 97 Y HN 0.088 nan 8.280 nan 0.000 0.524 98 A N -0.036 122.959 122.820 0.290 0.000 1.972 98 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 98 A C 2.310 179.982 177.584 0.146 0.000 1.169 98 A CA 1.728 53.910 52.037 0.241 0.000 0.635 98 A CB -0.632 18.577 19.000 0.349 0.000 0.810 98 A HN 0.426 nan 8.150 nan 0.000 0.446 99 R N -0.417 120.135 120.500 0.087 0.000 2.090 99 R HA 0.031 4.371 4.340 -0.000 0.000 0.228 99 R C 1.859 178.198 176.300 0.065 0.000 1.110 99 R CA 1.249 57.377 56.100 0.047 0.000 0.973 99 R CB -0.323 29.973 30.300 -0.007 0.000 0.869 99 R HN 0.553 nan 8.270 nan 0.000 0.440 100 I N 0.009 120.626 120.570 0.078 0.000 2.179 100 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 100 I C 2.119 178.306 176.117 0.118 0.000 1.088 100 I CA 1.052 62.404 61.300 0.088 0.000 1.357 100 I CB -0.165 37.902 38.000 0.111 0.000 1.051 100 I HN 0.033 nan 8.210 nan 0.000 0.409 101 V N 0.434 120.428 119.914 0.133 0.000 2.343 101 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 101 V C 2.431 178.671 176.094 0.243 0.000 1.051 101 V CA 1.850 64.241 62.300 0.151 0.000 1.036 101 V CB -0.752 31.112 31.823 0.067 0.000 0.654 101 V HN 0.473 nan 8.190 nan 0.000 0.451 102 Q N -0.112 119.793 119.800 0.174 0.000 2.061 102 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 102 Q C 2.209 178.276 176.000 0.111 0.000 0.984 102 Q CA 1.553 57.445 55.803 0.148 0.000 0.846 102 Q CB -0.246 28.551 28.738 0.098 0.000 0.902 102 Q HN 0.582 nan 8.270 nan 0.000 0.421 103 K N 0.152 120.605 120.400 0.089 0.000 2.515 103 K HA -0.084 4.236 4.320 -0.000 0.000 0.196 103 K C 1.176 177.816 176.600 0.065 0.000 1.038 103 K CA 0.303 56.624 56.287 0.058 0.000 0.967 103 K CB 0.162 32.688 32.500 0.042 0.000 0.780 103 K HN 0.072 nan 8.250 nan 0.000 0.483 104 L N -0.264 121.036 121.223 0.127 0.000 2.592 104 L HA 0.148 4.488 4.340 -0.000 0.000 0.227 104 L C 0.901 177.774 176.870 0.005 0.000 1.127 104 L CA 0.849 55.778 54.840 0.149 0.000 0.884 104 L CB 0.143 42.385 42.059 0.306 0.000 1.065 104 L HN 0.381 nan 8.230 nan 0.000 0.457 105 G N -1.327 107.437 108.800 -0.059 0.000 2.145 105 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.176 105 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.176 105 G C -0.097 174.483 174.900 -0.535 0.000 1.013 105 G CA -0.337 44.584 45.100 -0.299 0.000 0.689 105 G HN 0.130 nan 8.290 nan 0.000 0.506 106 F N 0.504 120.462 119.950 0.014 0.000 2.507 106 F HA 0.528 5.055 4.527 -0.000 0.000 0.325 106 F C -1.716 174.099 175.800 0.025 0.000 1.116 106 F CA -2.554 55.456 58.000 0.017 0.000 0.930 106 F CB 2.410 41.420 39.000 0.016 0.000 1.146 106 F HN -0.121 nan 8.300 nan 0.000 0.447 107 P HA 0.096 nan 4.420 nan 0.000 0.232 107 P C -0.269 177.107 177.300 0.126 0.000 1.738 107 P CA 0.218 63.385 63.100 0.111 0.000 0.948 107 P CB -0.298 31.447 31.700 0.075 0.000 1.943 108 A N 2.798 125.709 122.820 0.152 0.000 2.462 108 A HA 0.285 4.605 4.320 -0.000 0.000 0.243 108 A C 0.729 178.394 177.584 0.136 0.000 1.076 108 A CA 0.199 52.321 52.037 0.141 0.000 0.773 108 A CB 0.470 19.560 19.000 0.151 0.000 1.010 108 A HN 0.169 nan 8.150 nan 0.000 0.493 109 K N -0.089 120.398 120.400 0.144 0.000 2.401 109 K HA 0.612 4.932 4.320 -0.000 0.000 0.255 109 K C -1.342 175.426 176.600 0.280 0.000 1.062 109 K CA -0.404 55.984 56.287 0.168 0.000 0.999 109 K CB 0.635 33.210 32.500 0.124 0.000 1.415 109 K HN 0.605 nan 8.250 nan 0.000 0.576 110 F N 1.793 121.781 119.950 0.063 0.000 2.946 110 F HA 0.188 4.715 4.527 -0.000 0.000 0.375 110 F C -0.675 175.179 175.800 0.090 0.000 1.320 110 F CA -0.638 57.411 58.000 0.082 0.000 1.181 110 F CB 0.567 39.604 39.000 0.062 0.000 2.051 110 F HN 0.275 nan 8.300 nan 0.000 0.622 111 K N 1.735 122.152 120.400 0.028 0.000 2.130 111 K HA 0.397 4.717 4.320 -0.000 0.000 0.268 111 K C -0.354 176.217 176.600 -0.048 0.000 0.983 111 K CA -0.305 55.995 56.287 0.021 0.000 0.893 111 K CB 1.031 33.551 32.500 0.032 0.000 1.066 111 K HN 0.357 nan 8.250 nan 0.000 0.450 112 D N 1.655 122.054 120.400 -0.001 0.000 2.689 112 D HA -0.234 4.406 4.640 -0.000 0.000 0.237 112 D C -0.497 175.764 176.300 -0.064 0.000 1.148 112 D CA 0.808 54.796 54.000 -0.019 0.000 0.656 112 D CB -1.406 39.369 40.800 -0.042 0.000 1.050 112 D HN 0.549 nan 8.370 nan 0.000 0.426 113 F N 1.410 121.250 119.950 -0.183 0.000 2.607 113 F HA 0.212 4.739 4.527 -0.000 0.000 0.374 113 F C 0.626 176.381 175.800 -0.076 0.000 1.104 113 F CA 0.414 58.286 58.000 -0.214 0.000 1.296 113 F CB 0.555 39.459 39.000 -0.160 0.000 1.085 113 F HN -0.020 nan 8.300 nan 0.000 0.584 114 K N 6.823 126.648 120.400 -0.957 0.000 2.550 114 K HA 0.385 4.705 4.320 -0.000 0.000 0.252 114 K C -1.785 174.436 176.600 -0.632 0.000 0.943 114 K CA -0.818 55.123 56.287 -0.577 0.000 0.806 114 K CB 1.061 33.387 32.500 -0.289 0.000 1.289 114 K HN 0.509 nan 8.250 nan 0.000 0.435 115 I N 5.091 125.445 120.570 -0.360 0.000 2.379 115 I HA 0.050 4.220 4.170 -0.000 0.000 0.290 115 I C 1.003 177.037 176.117 -0.139 0.000 1.063 115 I CA 0.218 61.398 61.300 -0.200 0.000 1.351 115 I CB 1.256 39.226 38.000 -0.049 0.000 1.410 115 I HN 0.762 nan 8.210 nan 0.000 0.505 116 Q N 4.009 123.734 119.800 -0.124 0.000 2.349 116 Q HA 0.109 4.449 4.340 -0.000 0.000 0.209 116 Q C 0.250 176.220 176.000 -0.049 0.000 0.920 116 Q CA 0.581 56.332 55.803 -0.086 0.000 0.901 116 Q CB 0.363 29.049 28.738 -0.087 0.000 1.021 116 Q HN 0.659 nan 8.270 nan 0.000 0.519 117 N N -0.337 118.342 118.700 -0.035 0.000 2.431 117 N HA 0.354 5.094 4.740 -0.000 0.000 0.275 117 N C -1.891 173.617 175.510 -0.004 0.000 1.091 117 N CA -0.260 52.780 53.050 -0.016 0.000 0.922 117 N CB 1.470 39.951 38.487 -0.010 0.000 1.666 117 N HN -0.118 nan 8.380 nan 0.000 0.484 118 I N 2.232 122.799 120.570 -0.005 0.000 2.436 118 I HA 0.472 4.642 4.170 -0.000 0.000 0.289 118 I C -0.664 175.456 176.117 0.005 0.000 1.010 118 I CA -1.114 60.185 61.300 -0.001 0.000 1.098 118 I CB 2.008 39.993 38.000 -0.026 0.000 1.266 118 I HN 0.160 nan 8.210 nan 0.000 0.434 119 V N 4.679 124.603 119.914 0.017 0.000 2.448 119 V HA 0.813 4.933 4.120 -0.000 0.000 0.295 119 V C 0.379 176.489 176.094 0.027 0.000 1.025 119 V CA -0.365 61.950 62.300 0.026 0.000 0.859 119 V CB 1.521 33.364 31.823 0.033 0.000 0.988 119 V HN 0.939 nan 8.190 nan 0.000 0.431 120 G N 2.519 111.337 108.800 0.030 0.000 2.730 120 G HA2 0.849 4.809 3.960 -0.000 0.000 0.289 120 G HA3 0.849 4.809 3.960 -0.000 0.000 0.289 120 G C -0.854 174.064 174.900 0.030 0.000 1.341 120 G CA -0.319 44.797 45.100 0.027 0.000 0.932 120 G HN 1.026 nan 8.290 nan 0.000 0.481 121 S N -2.188 113.513 115.700 0.002 0.000 2.550 121 S HA 0.772 5.242 4.470 -0.000 0.000 0.270 121 S C -0.268 174.279 174.600 -0.088 0.000 1.145 121 S CA -0.222 57.972 58.200 -0.010 0.000 0.852 121 S CB 1.031 64.237 63.200 0.009 0.000 1.119 121 S HN 2.001 nan 8.310 nan 0.000 0.465 122 C N -0.235 118.989 119.300 -0.126 0.000 3.258 122 C HA 0.932 5.392 4.460 -0.000 0.000 0.376 122 C C -1.838 173.053 174.990 -0.165 0.000 1.869 122 C CA -0.618 58.262 59.018 -0.229 0.000 1.189 122 C CB 0.730 28.164 27.740 -0.510 0.000 2.230 122 C HN 0.978 nan 8.230 nan 0.000 0.432 123 D N -0.248 120.034 120.400 -0.198 0.000 2.855 123 D HA 0.451 5.091 4.640 -0.000 0.000 0.241 123 D C 0.603 176.828 176.300 -0.126 0.000 1.277 123 D CA -0.265 53.661 54.000 -0.123 0.000 0.918 123 D CB 2.191 42.935 40.800 -0.094 0.000 1.462 123 D HN 1.018 nan 8.370 nan 0.000 0.559 124 V N 1.272 121.103 119.914 -0.138 0.000 3.306 124 V HA 0.204 4.324 4.120 -0.000 0.000 0.264 124 V C 0.790 176.763 176.094 -0.202 0.000 1.149 124 V CA 0.502 62.710 62.300 -0.154 0.000 1.143 124 V CB -1.009 30.563 31.823 -0.419 0.000 0.767 124 V HN 0.791 nan 8.190 nan 0.000 0.476 125 K N 0.619 120.922 120.400 -0.160 0.000 3.167 125 K HA -0.169 4.151 4.320 -0.000 0.000 0.272 125 K C -0.480 176.224 176.600 0.174 0.000 1.137 125 K CA 1.021 57.316 56.287 0.015 0.000 0.800 125 K CB -1.860 30.698 32.500 0.098 0.000 1.253 125 K HN 0.953 nan 8.250 nan 0.000 0.497 126 F N -4.521 115.483 119.950 0.090 0.000 2.690 126 F HA 0.540 5.067 4.527 0.000 0.000 0.311 126 F C -3.235 172.609 175.800 0.072 0.000 1.111 126 F CA -2.818 55.224 58.000 0.071 0.000 1.003 126 F CB 0.673 39.711 39.000 0.064 0.000 1.283 126 F HN -0.317 nan 8.300 nan 0.000 0.442 127 P HA 0.469 nan 4.420 nan 0.000 0.272 127 P C -0.734 176.734 177.300 0.281 0.000 1.223 127 P CA -0.001 63.219 63.100 0.201 0.000 0.784 127 P CB 0.938 32.728 31.700 0.150 0.000 0.923 128 I N 2.029 122.709 120.570 0.183 0.000 2.509 128 I HA 0.375 4.545 4.170 -0.000 0.000 0.293 128 I C 0.617 176.801 176.117 0.111 0.000 1.020 128 I CA -0.888 60.526 61.300 0.189 0.000 1.088 128 I CB 2.039 40.117 38.000 0.130 0.000 1.267 128 I HN 0.062 nan 8.210 nan 0.000 0.430 129 R N 5.792 126.376 120.500 0.139 0.000 2.608 129 R HA 0.291 4.631 4.340 -0.000 0.000 0.277 129 R C 0.812 177.108 176.300 -0.007 0.000 1.341 129 R CA -0.245 55.910 56.100 0.093 0.000 1.199 129 R CB 0.246 30.642 30.300 0.161 0.000 1.156 129 R HN 0.661 nan 8.270 nan 0.000 0.558 130 L N 1.080 122.213 121.223 -0.150 0.000 2.127 130 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 130 L C 2.478 179.115 176.870 -0.388 0.000 1.089 130 L CA 1.389 55.977 54.840 -0.420 0.000 0.757 130 L CB -0.369 41.173 42.059 -0.862 0.000 0.899 130 L HN 0.634 nan 8.230 nan 0.000 0.434 131 E N 0.728 120.842 120.200 -0.144 0.000 2.058 131 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 131 E C 2.167 178.786 176.600 0.032 0.000 0.997 131 E CA 1.487 57.920 56.400 0.055 0.000 0.801 131 E CB -0.163 29.605 29.700 0.114 0.000 0.746 131 E HN 0.495 nan 8.360 nan 0.000 0.450 132 G N 1.092 109.902 108.800 0.017 0.000 2.443 132 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 132 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 132 G C 1.489 176.198 174.900 -0.317 0.000 1.131 132 G CA 0.664 45.806 45.100 0.069 0.000 0.775 132 G HN 0.277 nan 8.290 nan 0.000 0.547 133 L N 1.345 122.174 121.223 -0.657 0.000 2.005 133 L HA 0.238 4.578 4.340 -0.000 0.000 0.207 133 L C 3.040 179.799 176.870 -0.186 0.000 1.072 133 L CA 2.167 56.491 54.840 -0.861 0.000 0.744 133 L CB -0.825 40.872 42.059 -0.603 0.000 0.895 133 L HN 0.195 nan 8.230 nan 0.000 0.433 134 A N -1.262 121.513 122.820 -0.075 0.000 1.908 134 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 134 A C 2.326 179.995 177.584 0.141 0.000 1.181 134 A CA 2.036 54.120 52.037 0.079 0.000 0.627 134 A CB -1.326 17.757 19.000 0.138 0.000 0.818 134 A HN 0.642 nan 8.150 nan 0.000 0.445 135 Y N 2.002 122.305 120.300 0.004 0.000 2.128 135 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 135 Y C 2.816 178.728 175.900 0.019 0.000 1.154 135 Y CA 1.947 60.061 58.100 0.023 0.000 1.149 135 Y CB -0.427 38.054 38.460 0.036 0.000 0.976 135 Y HN 0.410 nan 8.280 nan 0.000 0.505 136 S N -1.831 113.872 115.700 0.005 0.000 2.562 136 S HA 0.002 4.472 4.470 -0.000 0.000 0.221 136 S C 0.458 174.853 174.600 -0.341 0.000 0.975 136 S CA 0.489 58.600 58.200 -0.147 0.000 0.918 136 S CB -0.367 62.873 63.200 0.067 0.000 0.772 136 S HN 0.592 nan 8.310 nan 0.000 0.531 137 H N 0.183 119.278 119.070 0.042 0.000 2.674 137 H HA 0.508 5.064 4.556 -0.000 0.000 0.235 137 H C 1.200 176.577 175.328 0.081 0.000 1.330 137 H CA 0.121 56.281 56.048 0.186 0.000 1.052 137 H CB 0.423 30.380 29.762 0.323 0.000 1.954 137 H HN 0.412 nan 8.280 nan 0.000 0.566 138 A N 1.049 123.880 122.820 0.019 0.000 2.024 138 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 138 A C 2.413 179.914 177.584 -0.139 0.000 1.164 138 A CA 1.647 53.658 52.037 -0.042 0.000 0.643 138 A CB -0.224 18.732 19.000 -0.074 0.000 0.806 138 A HN 0.495 nan 8.150 nan 0.000 0.451 139 A N -1.920 120.730 122.820 -0.283 0.000 2.119 139 A HA 0.255 4.575 4.320 -0.000 0.000 0.217 139 A C 1.542 178.678 177.584 -0.748 0.000 1.153 139 A CA 1.128 52.834 52.037 -0.552 0.000 0.692 139 A CB -0.463 18.079 19.000 -0.765 0.000 0.799 139 A HN 0.521 nan 8.150 nan 0.000 0.458 140 F N -0.882 118.929 119.950 -0.231 0.000 2.712 140 F HA 0.233 4.760 4.527 0.000 0.000 0.297 140 F C 0.890 176.407 175.800 -0.472 0.000 1.114 140 F CA -0.059 57.657 58.000 -0.474 0.000 1.305 140 F CB 0.040 38.440 39.000 -0.999 0.000 1.086 140 F HN -0.121 nan 8.300 nan 0.000 0.599 141 S N -0.101 115.536 115.700 -0.105 0.000 2.578 141 S HA 0.521 4.991 4.470 -0.000 0.000 0.283 141 S C -0.086 174.528 174.600 0.025 0.000 1.195 141 S CA -0.605 57.586 58.200 -0.015 0.000 1.050 141 S CB 1.661 64.905 63.200 0.074 0.000 1.012 141 S HN 0.034 nan 8.310 nan 0.000 0.511 142 S N 2.039 117.785 115.700 0.078 0.000 2.673 142 S HA 0.443 4.913 4.470 -0.000 0.000 0.256 142 S C -1.968 172.750 174.600 0.195 0.000 1.141 142 S CA -0.516 57.742 58.200 0.097 0.000 1.109 142 S CB 0.290 63.523 63.200 0.056 0.000 1.101 142 S HN 0.641 nan 8.310 nan 0.000 0.471 143 Y N 4.013 124.335 120.300 0.037 0.000 2.363 143 Y HA 0.575 5.125 4.550 -0.000 0.000 0.325 143 Y C -0.906 175.020 175.900 0.044 0.000 0.984 143 Y CA -0.997 57.129 58.100 0.043 0.000 1.248 143 Y CB 1.154 39.632 38.460 0.029 0.000 1.116 143 Y HN 0.528 nan 8.280 nan 0.000 0.470 144 E N 8.447 128.522 120.200 -0.208 0.000 2.873 144 E HA 0.221 4.571 4.350 -0.000 0.000 0.232 144 E C -2.253 174.172 176.600 -0.291 0.000 1.123 144 E CA -1.899 54.347 56.400 -0.255 0.000 0.809 144 E CB 1.273 30.930 29.700 -0.072 0.000 1.366 144 E HN 0.493 nan 8.360 nan 0.000 0.400 145 P HA -0.190 nan 4.420 nan 0.000 0.220 145 P C 0.755 177.976 177.300 -0.132 0.000 1.144 145 P CA 1.185 64.082 63.100 -0.339 0.000 0.800 145 P CB 0.575 32.036 31.700 -0.398 0.000 0.772 146 E N -0.652 119.479 120.200 -0.116 0.000 2.208 146 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 146 E C 2.113 178.712 176.600 -0.001 0.000 0.988 146 E CA 0.636 57.008 56.400 -0.047 0.000 0.828 146 E CB -0.255 29.417 29.700 -0.046 0.000 0.763 146 E HN 0.328 nan 8.360 nan 0.000 0.478 147 L N -0.881 120.353 121.223 0.020 0.000 2.200 147 L HA 0.185 4.525 4.340 -0.000 0.000 0.200 147 L C 0.478 177.469 176.870 0.202 0.000 1.072 147 L CA 0.209 55.100 54.840 0.086 0.000 0.787 147 L CB 0.269 42.375 42.059 0.078 0.000 0.957 147 L HN 0.002 nan 8.230 nan 0.000 0.459 148 F N 0.975 120.935 119.950 0.017 0.000 2.574 148 F HA 0.416 4.943 4.527 0.000 0.000 0.313 148 F C -2.142 173.724 175.800 0.109 0.000 1.130 148 F CA -2.450 55.594 58.000 0.073 0.000 0.936 148 F CB 1.711 40.761 39.000 0.083 0.000 1.219 148 F HN -0.272 nan 8.300 nan 0.000 0.445 149 P HA 0.076 nan 4.420 nan 0.000 0.230 149 P C 0.434 177.680 177.300 -0.090 0.000 1.158 149 P CA 0.694 63.677 63.100 -0.195 0.000 0.769 149 P CB 0.234 31.847 31.700 -0.145 0.000 0.807 150 G N 0.250 108.788 108.800 -0.436 0.000 2.437 150 G HA2 0.490 4.450 3.960 -0.000 0.000 0.319 150 G HA3 0.490 4.450 3.960 -0.000 0.000 0.319 150 G C -1.295 173.621 174.900 0.027 0.000 1.158 150 G CA -0.677 44.170 45.100 -0.422 0.000 0.899 150 G HN 0.204 nan 8.290 nan 0.000 0.502 151 L N 1.730 122.866 121.223 -0.146 0.000 2.292 151 L HA 0.441 4.781 4.340 -0.000 0.000 0.284 151 L C -0.447 176.448 176.870 0.041 0.000 1.065 151 L CA -0.988 53.862 54.840 0.018 0.000 0.806 151 L CB 0.727 42.653 42.059 -0.222 0.000 1.175 151 L HN 0.204 nan 8.230 nan 0.000 0.431 152 I N 5.789 126.437 120.570 0.130 0.000 2.301 152 I HA 0.111 4.281 4.170 -0.000 0.000 0.292 152 I C -0.618 175.572 176.117 0.122 0.000 1.046 152 I CA -0.110 61.256 61.300 0.110 0.000 1.282 152 I CB 0.201 38.253 38.000 0.087 0.000 1.409 152 I HN 0.530 nan 8.210 nan 0.000 0.484 153 Y N 6.945 127.260 120.300 0.024 0.000 2.342 153 Y HA 0.411 4.961 4.550 0.000 0.000 0.338 153 Y C 0.247 176.191 175.900 0.073 0.000 0.965 153 Y CA -0.658 57.470 58.100 0.047 0.000 1.159 153 Y CB 0.852 39.302 38.460 -0.016 0.000 1.157 153 Y HN 0.436 nan 8.280 nan 0.000 0.486 154 R N 7.129 127.614 120.500 -0.025 0.000 2.369 154 R HA 0.260 4.600 4.340 -0.000 0.000 0.310 154 R C -0.356 176.046 176.300 0.169 0.000 1.141 154 R CA -0.465 55.686 56.100 0.085 0.000 1.116 154 R CB 0.678 30.999 30.300 0.034 0.000 1.135 154 R HN 0.725 nan 8.270 nan 0.000 0.529 155 M N 2.672 122.438 119.600 0.275 0.000 2.238 155 M HA 0.040 4.520 4.480 -0.000 0.000 0.347 155 M C 0.587 177.002 176.300 0.191 0.000 1.173 155 M CA 0.679 56.137 55.300 0.263 0.000 1.147 155 M CB 0.758 33.491 32.600 0.221 0.000 1.547 155 M HN 0.401 nan 8.290 nan 0.000 0.455 156 K N 2.555 123.076 120.400 0.203 0.000 2.202 156 K HA 0.179 4.499 4.320 -0.000 0.000 0.201 156 K C -0.522 176.139 176.600 0.102 0.000 1.051 156 K CA 0.523 56.906 56.287 0.160 0.000 0.977 156 K CB 0.596 33.219 32.500 0.206 0.000 0.792 156 K HN 0.523 nan 8.250 nan 0.000 0.469 157 V N 4.339 124.305 119.914 0.087 0.000 2.398 157 V HA 0.214 4.334 4.120 -0.000 0.000 0.282 157 V C -2.443 173.677 176.094 0.043 0.000 1.014 157 V CA -1.768 60.566 62.300 0.057 0.000 0.838 157 V CB 1.414 33.268 31.823 0.050 0.000 1.018 157 V HN 0.090 nan 8.190 nan 0.000 0.432 158 P HA 0.241 nan 4.420 nan 0.000 0.276 158 P C -0.635 176.699 177.300 0.057 0.000 1.261 158 P CA -0.731 62.395 63.100 0.043 0.000 0.800 158 P CB 1.364 33.084 31.700 0.033 0.000 1.066 159 K N 1.727 122.157 120.400 0.051 0.000 2.167 159 K HA 0.242 4.562 4.320 -0.000 0.000 0.275 159 K C -0.557 176.076 176.600 0.055 0.000 1.103 159 K CA -0.032 56.290 56.287 0.058 0.000 0.963 159 K CB -0.488 32.037 32.500 0.042 0.000 1.243 159 K HN 0.327 nan 8.250 nan 0.000 0.407 160 I N 3.501 124.117 120.570 0.076 0.000 2.769 160 I HA 0.273 4.443 4.170 -0.000 0.000 0.298 160 I C -0.523 175.656 176.117 0.105 0.000 1.128 160 I CA -1.015 60.331 61.300 0.075 0.000 1.031 160 I CB 2.103 40.147 38.000 0.072 0.000 1.235 160 I HN 0.111 nan 8.210 nan 0.000 0.423 161 V N 5.754 125.724 119.914 0.092 0.000 2.459 161 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 161 V C -0.329 175.836 176.094 0.118 0.000 1.029 161 V CA -0.564 61.801 62.300 0.110 0.000 0.874 161 V CB 1.965 33.831 31.823 0.072 0.000 0.985 161 V HN 0.392 nan 8.190 nan 0.000 0.438 162 L N 5.823 127.137 121.223 0.153 0.000 2.346 162 L HA 0.592 4.932 4.340 -0.000 0.000 0.276 162 L C -0.513 176.416 176.870 0.098 0.000 1.006 162 L CA -0.169 54.744 54.840 0.122 0.000 0.817 162 L CB 1.684 43.794 42.059 0.084 0.000 1.272 162 L HN 0.418 nan 8.230 nan 0.000 0.421 163 L N 4.750 126.019 121.223 0.076 0.000 2.276 163 L HA 0.561 4.901 4.340 -0.000 0.000 0.286 163 L C -0.648 176.075 176.870 -0.244 0.000 1.024 163 L CA -0.290 54.527 54.840 -0.038 0.000 0.826 163 L CB 1.037 43.191 42.059 0.158 0.000 1.211 163 L HN 0.480 nan 8.230 nan 0.000 0.422 164 I N 3.072 123.398 120.570 -0.406 0.000 2.377 164 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 164 I C -0.559 175.185 176.117 -0.622 0.000 0.987 164 I CA -0.260 60.833 61.300 -0.344 0.000 1.185 164 I CB 1.320 39.219 38.000 -0.167 0.000 1.341 164 I HN 0.310 nan 8.210 nan 0.000 0.455 165 F N 3.925 123.870 119.950 -0.009 0.000 2.556 165 F HA 0.362 4.889 4.527 -0.000 0.000 0.327 165 F C 1.100 176.879 175.800 -0.034 0.000 1.059 165 F CA -0.782 57.200 58.000 -0.030 0.000 0.953 165 F CB 1.177 40.159 39.000 -0.030 0.000 1.227 165 F HN 0.076 nan 8.300 nan 0.000 0.478 166 V N 0.571 120.573 119.914 0.148 0.000 2.469 166 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 166 V C 2.127 178.279 176.094 0.098 0.000 1.064 166 V CA 2.360 64.715 62.300 0.092 0.000 1.066 166 V CB -0.946 30.931 31.823 0.089 0.000 0.667 166 V HN 0.918 nan 8.190 nan 0.000 0.461 167 S N 0.119 115.885 115.700 0.110 0.000 2.419 167 S HA 0.017 4.487 4.470 -0.000 0.000 0.233 167 S C 1.776 176.398 174.600 0.036 0.000 1.016 167 S CA 1.363 59.601 58.200 0.064 0.000 0.974 167 S CB -0.038 63.182 63.200 0.034 0.000 0.786 167 S HN 1.250 nan 8.310 nan 0.000 0.492 168 G N 0.267 109.091 108.800 0.040 0.000 2.184 168 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.206 168 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.206 168 G C -0.092 174.797 174.900 -0.019 0.000 0.995 168 G CA -0.132 44.928 45.100 -0.068 0.000 0.651 168 G HN 0.447 nan 8.290 nan 0.000 0.511 169 K N 0.827 121.271 120.400 0.074 0.000 2.218 169 K HA 0.648 4.968 4.320 -0.000 0.000 0.276 169 K C 0.311 177.066 176.600 0.258 0.000 1.022 169 K CA -0.207 56.134 56.287 0.091 0.000 0.946 169 K CB 1.347 33.853 32.500 0.010 0.000 1.000 169 K HN 0.273 nan 8.250 nan 0.000 0.468 170 I N 1.892 122.572 120.570 0.184 0.000 2.647 170 I HA 0.332 4.502 4.170 -0.000 0.000 0.295 170 I C -0.218 176.023 176.117 0.206 0.000 1.078 170 I CA -1.098 60.335 61.300 0.222 0.000 1.048 170 I CB 1.777 39.873 38.000 0.160 0.000 1.239 170 I HN 0.101 nan 8.210 nan 0.000 0.421 171 V N 6.226 126.295 119.914 0.259 0.000 2.555 171 V HA 0.559 4.679 4.120 -0.000 0.000 0.302 171 V C -0.149 176.034 176.094 0.148 0.000 1.038 171 V CA -0.496 61.924 62.300 0.200 0.000 0.887 171 V CB 2.531 34.514 31.823 0.267 0.000 0.991 171 V HN 0.479 nan 8.190 nan 0.000 0.434 172 I N 3.633 124.269 120.570 0.109 0.000 2.447 172 I HA 0.583 4.753 4.170 -0.000 0.000 0.287 172 I C -0.249 175.910 176.117 0.070 0.000 1.023 172 I CA -0.099 61.259 61.300 0.097 0.000 1.083 172 I CB 2.194 40.257 38.000 0.103 0.000 1.245 172 I HN 0.623 nan 8.210 nan 0.000 0.434 173 T N 2.984 117.576 114.554 0.064 0.000 2.864 173 T HA 0.695 5.045 4.350 -0.000 0.000 0.299 173 T C 0.391 175.112 174.700 0.035 0.000 1.166 173 T CA 0.354 62.480 62.100 0.043 0.000 1.007 173 T CB 1.793 70.687 68.868 0.043 0.000 1.219 173 T HN 0.982 nan 8.240 nan 0.000 0.506 174 G N 0.862 109.674 108.800 0.019 0.000 2.211 174 G HA2 0.124 4.084 3.960 -0.000 0.000 0.201 174 G HA3 0.124 4.084 3.960 -0.000 0.000 0.201 174 G C 0.324 175.226 174.900 0.004 0.000 0.997 174 G CA 0.115 45.223 45.100 0.013 0.000 0.652 174 G HN 1.252 nan 8.290 nan 0.000 0.500 175 A N 0.158 122.976 122.820 -0.003 0.000 2.340 175 A HA 0.737 5.057 4.320 -0.000 0.000 0.268 175 A C 1.055 178.624 177.584 -0.025 0.000 1.100 175 A CA 0.592 52.618 52.037 -0.018 0.000 0.803 175 A CB 0.515 19.492 19.000 -0.038 0.000 1.043 175 A HN 0.244 nan 8.150 nan 0.000 0.488 176 K N 0.533 120.917 120.400 -0.026 0.000 2.355 176 K HA 0.234 4.554 4.320 -0.000 0.000 0.198 176 K C -0.533 176.050 176.600 -0.028 0.000 1.039 176 K CA 0.350 56.620 56.287 -0.029 0.000 1.075 176 K CB 0.262 32.745 32.500 -0.028 0.000 0.870 176 K HN 0.659 nan 8.250 nan 0.000 0.540 177 M N 0.507 120.085 119.600 -0.037 0.000 2.386 177 M HA 0.239 4.719 4.480 -0.000 0.000 0.293 177 M C 0.725 176.965 176.300 -0.100 0.000 1.120 177 M CA -0.379 54.895 55.300 -0.044 0.000 0.909 177 M CB 1.845 34.429 32.600 -0.026 0.000 1.661 177 M HN -0.014 nan 8.290 nan 0.000 0.452 178 R N 0.012 120.425 120.500 -0.144 0.000 2.152 178 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 178 R C 0.294 176.268 176.300 -0.542 0.000 1.117 178 R CA 1.599 57.488 56.100 -0.352 0.000 0.981 178 R CB -0.154 29.944 30.300 -0.335 0.000 0.870 178 R HN 0.474 nan 8.270 nan 0.000 0.451 179 D N 1.263 121.535 120.400 -0.215 0.000 2.263 179 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 179 D C 1.390 177.668 176.300 -0.038 0.000 0.971 179 D CA 1.152 55.120 54.000 -0.054 0.000 0.867 179 D CB -0.004 40.820 40.800 0.039 0.000 0.929 179 D HN 0.548 nan 8.370 nan 0.000 0.492 180 E N -0.302 119.854 120.200 -0.074 0.000 2.158 180 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 180 E C 1.903 178.495 176.600 -0.014 0.000 0.982 180 E CA 0.821 57.208 56.400 -0.023 0.000 0.823 180 E CB 0.097 29.785 29.700 -0.020 0.000 0.766 180 E HN 0.140 nan 8.360 nan 0.000 0.468 181 T N 0.583 115.075 114.554 -0.103 0.000 2.708 181 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 181 T C 1.407 176.179 174.700 0.120 0.000 1.037 181 T CA 1.129 63.196 62.100 -0.056 0.000 1.146 181 T CB -0.296 68.447 68.868 -0.209 0.000 0.865 181 T HN 0.166 nan 8.240 nan 0.000 0.435 182 Y N 1.514 121.895 120.300 0.136 0.000 2.163 182 Y HA 0.054 4.604 4.550 0.000 0.000 0.288 182 Y C 2.490 178.474 175.900 0.140 0.000 1.136 182 Y CA 0.387 58.599 58.100 0.186 0.000 1.147 182 Y CB -0.860 37.684 38.460 0.140 0.000 0.987 182 Y HN 0.056 nan 8.280 nan 0.000 0.509 183 K N 0.669 121.199 120.400 0.217 0.000 2.026 183 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 183 K C 2.273 178.923 176.600 0.082 0.000 1.048 183 K CA 1.442 57.796 56.287 0.112 0.000 0.929 183 K CB -0.727 31.813 32.500 0.066 0.000 0.713 183 K HN 0.163 nan 8.250 nan 0.000 0.439 184 A N 0.136 123.012 122.820 0.093 0.000 1.873 184 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 184 A C 2.234 179.849 177.584 0.052 0.000 1.193 184 A CA 1.865 53.941 52.037 0.064 0.000 0.629 184 A CB -1.049 18.002 19.000 0.085 0.000 0.826 184 A HN 0.486 nan 8.150 nan 0.000 0.447 185 F N 0.947 120.929 119.950 0.053 0.000 2.102 185 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 185 F C 2.181 178.017 175.800 0.060 0.000 1.105 185 F CA 2.066 60.095 58.000 0.048 0.000 1.239 185 F CB -0.174 38.871 39.000 0.074 0.000 0.991 185 F HN 0.235 nan 8.300 nan 0.000 0.474 186 E N 0.323 120.410 120.200 -0.189 0.000 2.268 186 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 186 E C 1.764 178.262 176.600 -0.170 0.000 0.995 186 E CA 0.817 57.095 56.400 -0.204 0.000 0.836 186 E CB -0.510 29.190 29.700 -0.000 0.000 0.763 186 E HN 0.471 nan 8.360 nan 0.000 0.491 187 N N 0.557 119.171 118.700 -0.143 0.000 2.250 187 N HA -0.075 4.665 4.740 -0.000 0.000 0.181 187 N C 1.726 177.115 175.510 -0.201 0.000 1.017 187 N CA 0.399 53.372 53.050 -0.128 0.000 0.866 187 N CB -0.107 38.325 38.487 -0.092 0.000 0.985 187 N HN 0.109 nan 8.380 nan 0.000 0.429 188 I N -0.028 120.373 120.570 -0.282 0.000 2.716 188 I HA -0.089 4.081 4.170 -0.000 0.000 0.259 188 I C 1.775 177.740 176.117 -0.254 0.000 1.172 188 I CA 0.397 61.493 61.300 -0.341 0.000 1.478 188 I CB -0.366 37.406 38.000 -0.380 0.000 1.104 188 I HN 0.053 nan 8.210 nan 0.000 0.439 189 Y N 3.496 123.491 120.300 -0.510 0.000 2.053 189 Y HA -0.175 4.375 4.550 -0.000 0.000 0.277 189 Y C -0.688 175.137 175.900 -0.126 0.000 1.159 189 Y CA 2.036 59.905 58.100 -0.385 0.000 1.125 189 Y CB -1.975 36.134 38.460 -0.584 0.000 0.969 189 Y HN 0.216 nan 8.280 nan 0.000 0.492 190 P HA -0.090 nan 4.420 nan 0.000 0.230 190 P C 1.530 178.742 177.300 -0.147 0.000 1.158 190 P CA 1.324 64.290 63.100 -0.223 0.000 0.769 190 P CB 0.112 31.741 31.700 -0.117 0.000 0.807 191 V N 0.241 120.089 119.914 -0.109 0.000 2.426 191 V HA -0.120 4.000 4.120 -0.000 0.000 0.242 191 V C 2.752 178.901 176.094 0.092 0.000 1.036 191 V CA 1.060 63.353 62.300 -0.011 0.000 1.044 191 V CB -0.978 30.765 31.823 -0.134 0.000 0.688 191 V HN -0.012 nan 8.190 nan 0.000 0.462 192 L N 1.176 122.424 121.223 0.042 0.000 2.079 192 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 192 L C 2.685 179.697 176.870 0.237 0.000 1.081 192 L CA 1.953 56.909 54.840 0.195 0.000 0.752 192 L CB -0.938 41.224 42.059 0.172 0.000 0.896 192 L HN 0.565 nan 8.230 nan 0.000 0.433 193 S N -0.735 114.968 115.700 0.005 0.000 2.442 193 S HA -0.175 4.295 4.470 -0.000 0.000 0.236 193 S C 1.591 176.019 174.600 -0.286 0.000 1.007 193 S CA 0.946 58.996 58.200 -0.250 0.000 0.965 193 S CB -0.345 62.621 63.200 -0.391 0.000 0.773 193 S HN 0.517 nan 8.310 nan 0.000 0.504 194 E N 0.131 120.160 120.200 -0.285 0.000 2.274 194 E HA 0.024 4.374 4.350 -0.000 0.000 0.194 194 E C -0.049 176.044 176.600 -0.845 0.000 0.996 194 E CA 0.707 56.765 56.400 -0.570 0.000 0.840 194 E CB -0.119 29.137 29.700 -0.740 0.000 0.772 194 E HN 0.715 nan 8.360 nan 0.000 0.491 195 F N 0.502 120.450 119.950 -0.003 0.000 2.855 195 F HA 0.244 4.771 4.527 0.000 0.000 0.317 195 F C 0.624 176.453 175.800 0.048 0.000 1.169 195 F CA -0.668 57.349 58.000 0.029 0.000 1.299 195 F CB 0.244 39.273 39.000 0.048 0.000 0.962 195 F HN -0.274 nan 8.300 nan 0.000 0.506 196 R N 2.222 122.749 120.500 0.044 0.000 2.570 196 R HA 0.066 4.406 4.340 -0.000 0.000 0.277 196 R C 0.271 176.612 176.300 0.068 0.000 1.039 196 R CA -0.111 56.014 56.100 0.041 0.000 1.065 196 R CB 0.530 30.650 30.300 -0.300 0.000 0.964 196 R HN 0.123 nan 8.270 nan 0.000 0.428 197 K N 6.890 127.367 120.400 0.127 0.000 2.273 197 K HA 0.145 4.465 4.320 -0.000 0.000 0.287 197 K C 0.183 176.820 176.600 0.061 0.000 1.089 197 K CA -0.417 55.928 56.287 0.095 0.000 0.909 197 K CB 0.272 32.839 32.500 0.111 0.000 1.123 197 K HN 0.544 nan 8.250 nan 0.000 0.473 198 I N 0.000 120.588 120.570 0.031 0.000 2.984 198 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 198 I CA 0.000 61.309 61.300 0.014 0.000 1.566 198 I CB 0.000 37.994 38.000 -0.011 0.000 1.214 198 I HN 0.000 nan 8.210 nan 0.000 0.494