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 3kje_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLAVAGKGG VGKTTVAAGL IKIMASDYDK IYAVDGDPDS CLGQTLGLSI DATA SEQUENCE EEAYAITPLI EMKDEIREKT GDGGLLILNP KVDGDLDKYG RYIDDKIFLI DATA SEQUENCE RMGEIKKGGS QCYCRENSFL GSVVSALFLD KKEAVVMDMG AGIEHLTRGT DATA SEQUENCE AKAVDMMIAV IEPNLNSIKT GLNIEKLAGD LGIKKVRYVI NKVRNIKEEK DATA SEQUENCE LIKKHLPEDK ILGIIPYNEL FIELSLKGEE IWQSTNPAFV NLHDIYQKLR DATA SEQUENCE LEVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 2 K N 5.772 126.217 120.400 0.075 0.000 2.449 2 K HA 0.702 5.023 4.320 0.003 0.000 0.257 2 K C -1.288 175.430 176.600 0.197 0.000 0.989 2 K CA -0.255 56.130 56.287 0.165 0.000 0.916 2 K CB 1.365 34.062 32.500 0.328 0.000 1.136 2 K HN 0.781 nan 8.250 nan 0.000 0.439 3 L N 1.331 122.651 121.223 0.162 0.000 2.346 3 L HA 0.731 5.073 4.340 0.003 0.000 0.274 3 L C -0.226 176.756 176.870 0.186 0.000 1.007 3 L CA -1.175 53.745 54.840 0.133 0.000 0.818 3 L CB 2.077 44.173 42.059 0.062 0.000 1.284 3 L HN 0.546 nan 8.230 nan 0.000 0.424 4 A N 2.591 125.487 122.820 0.127 0.000 2.343 4 A HA 0.750 5.071 4.320 0.003 0.000 0.308 4 A C -0.979 176.640 177.584 0.058 0.000 1.092 4 A CA -0.469 51.638 52.037 0.116 0.000 0.751 4 A CB 1.615 20.651 19.000 0.060 0.000 1.203 4 A HN 0.374 nan 8.150 nan 0.000 0.452 5 V N 2.218 122.168 119.914 0.061 0.000 2.334 5 V HA 0.658 4.779 4.120 0.003 0.000 0.281 5 V C 0.399 176.518 176.094 0.042 0.000 1.016 5 V CA -0.178 62.148 62.300 0.043 0.000 0.832 5 V CB 0.952 32.802 31.823 0.045 0.000 0.999 5 V HN 1.163 nan 8.190 nan 0.000 0.439 6 A N 3.773 126.609 122.820 0.027 0.000 2.342 6 A HA 1.027 5.349 4.320 0.003 0.000 0.323 6 A C 0.174 177.777 177.584 0.033 0.000 1.125 6 A CA -0.025 52.029 52.037 0.028 0.000 0.785 6 A CB 1.731 20.739 19.000 0.012 0.000 1.221 6 A HN 1.271 nan 8.150 nan 0.000 0.463 7 G N 0.414 109.237 108.800 0.038 0.000 2.489 7 G HA2 0.466 4.427 3.960 0.003 0.000 0.291 7 G HA3 0.466 4.427 3.960 0.003 0.000 0.291 7 G C -1.307 173.615 174.900 0.037 0.000 1.487 7 G CA -0.686 44.440 45.100 0.043 0.000 0.795 7 G HN 0.720 nan 8.290 nan 0.000 0.513 8 K N 0.147 120.567 120.400 0.035 0.000 2.459 8 K HA 0.560 4.882 4.320 0.003 0.000 0.218 8 K C 0.552 177.166 176.600 0.024 0.000 1.067 8 K CA -0.156 56.147 56.287 0.026 0.000 1.045 8 K CB 0.113 32.626 32.500 0.021 0.000 1.623 8 K HN 0.867 nan 8.250 nan 0.000 0.509 9 G N 1.512 110.329 108.800 0.027 0.000 5.070 9 G HA2 0.279 4.241 3.960 0.003 0.000 0.249 9 G HA3 0.279 4.241 3.960 0.003 0.000 0.249 9 G C 0.488 175.405 174.900 0.029 0.000 0.931 9 G CA 0.079 45.194 45.100 0.026 0.000 0.753 9 G HN 0.849 nan 8.290 nan 0.000 0.320 10 G N 0.260 109.078 108.800 0.029 0.000 2.602 10 G HA2 -0.292 3.669 3.960 0.003 0.000 0.306 10 G HA3 -0.292 3.669 3.960 0.003 0.000 0.306 10 G C 1.389 176.310 174.900 0.035 0.000 1.301 10 G CA 0.990 46.109 45.100 0.031 0.000 0.974 10 G HN 0.910 nan 8.290 nan 0.000 0.547 11 V N 1.732 121.666 119.914 0.034 0.000 2.278 11 V HA -0.167 3.955 4.120 0.003 0.000 0.251 11 V C 3.340 179.459 176.094 0.040 0.000 1.062 11 V CA 3.574 65.895 62.300 0.034 0.000 1.038 11 V CB -1.568 30.273 31.823 0.030 0.000 0.646 11 V HN 1.506 nan 8.190 nan 0.000 0.447 12 G N -0.152 108.676 108.800 0.046 0.000 2.529 12 G HA2 -0.386 3.575 3.960 0.003 0.000 0.219 12 G HA3 -0.386 3.575 3.960 0.003 0.000 0.219 12 G C 1.670 176.604 174.900 0.057 0.000 1.177 12 G CA 1.352 46.487 45.100 0.059 0.000 0.773 12 G HN 0.442 nan 8.290 nan 0.000 0.573 13 K N 0.254 120.683 120.400 0.049 0.000 2.057 13 K HA -0.057 4.265 4.320 0.003 0.000 0.206 13 K C 2.474 179.103 176.600 0.047 0.000 1.050 13 K CA 1.713 58.030 56.287 0.049 0.000 0.935 13 K CB -0.890 31.638 32.500 0.045 0.000 0.715 13 K HN 0.277 nan 8.250 nan 0.000 0.439 14 T N 1.014 115.594 114.554 0.043 0.000 2.929 14 T HA -0.078 4.273 4.350 0.003 0.000 0.271 14 T C 1.563 176.285 174.700 0.037 0.000 1.085 14 T CA 1.725 63.849 62.100 0.040 0.000 1.125 14 T CB -0.272 68.618 68.868 0.037 0.000 0.874 14 T HN 0.373 nan 8.240 nan 0.000 0.494 15 T N 1.660 116.237 114.554 0.040 0.000 2.881 15 T HA -0.070 4.282 4.350 0.003 0.000 0.270 15 T C 2.124 176.848 174.700 0.039 0.000 1.068 15 T CA 0.693 62.816 62.100 0.038 0.000 1.131 15 T CB -0.379 68.516 68.868 0.045 0.000 0.871 15 T HN 0.225 nan 8.240 nan 0.000 0.479 16 V N 1.683 121.623 119.914 0.044 0.000 2.270 16 V HA -0.151 3.971 4.120 0.003 0.000 0.245 16 V C 2.915 179.029 176.094 0.032 0.000 1.043 16 V CA 1.707 64.032 62.300 0.042 0.000 1.014 16 V CB -1.274 30.578 31.823 0.049 0.000 0.645 16 V HN 0.517 nan 8.190 nan 0.000 0.447 17 A N 0.137 122.976 122.820 0.033 0.000 1.883 17 A HA -0.166 4.155 4.320 0.003 0.000 0.217 17 A C 2.443 180.038 177.584 0.018 0.000 1.186 17 A CA 2.343 54.397 52.037 0.028 0.000 0.624 17 A CB -0.938 18.082 19.000 0.033 0.000 0.822 17 A HN 0.591 nan 8.150 nan 0.000 0.444 18 A N -0.532 122.302 122.820 0.023 0.000 1.883 18 A HA 0.063 4.384 4.320 0.003 0.000 0.217 18 A C 2.451 180.045 177.584 0.017 0.000 1.186 18 A CA 2.124 54.173 52.037 0.021 0.000 0.624 18 A CB -1.478 17.535 19.000 0.022 0.000 0.822 18 A HN 0.791 nan 8.150 nan 0.000 0.444 19 G N -0.317 108.493 108.800 0.017 0.000 2.418 19 G HA2 -0.160 3.802 3.960 0.003 0.000 0.217 19 G HA3 -0.160 3.802 3.960 0.003 0.000 0.217 19 G C 1.555 176.431 174.900 -0.039 0.000 1.158 19 G CA 1.030 46.137 45.100 0.012 0.000 0.771 19 G HN 0.439 nan 8.290 nan 0.000 0.545 20 L N 0.055 121.252 121.223 -0.043 0.000 2.083 20 L HA -0.003 4.338 4.340 0.003 0.000 0.209 20 L C 2.845 179.641 176.870 -0.124 0.000 1.083 20 L CA 0.591 55.377 54.840 -0.091 0.000 0.752 20 L CB -0.333 41.717 42.059 -0.016 0.000 0.899 20 L HN 0.211 nan 8.230 nan 0.000 0.433 21 I N -0.468 120.067 120.570 -0.058 0.000 2.179 21 I HA -0.260 3.911 4.170 0.003 0.000 0.242 21 I C 2.552 178.648 176.117 -0.036 0.000 1.088 21 I CA 1.057 62.330 61.300 -0.045 0.000 1.357 21 I CB -0.322 37.675 38.000 -0.005 0.000 1.051 21 I HN 0.194 nan 8.210 nan 0.000 0.409 22 K N 0.848 121.248 120.400 -0.001 0.000 2.063 22 K HA -0.099 4.223 4.320 0.003 0.000 0.208 22 K C 2.008 178.608 176.600 -0.000 0.000 1.048 22 K CA 1.521 57.845 56.287 0.061 0.000 0.928 22 K CB -0.445 32.139 32.500 0.139 0.000 0.713 22 K HN 0.397 nan 8.250 nan 0.000 0.442 23 I N 0.546 121.028 120.570 -0.146 0.000 2.286 23 I HA -0.198 3.974 4.170 0.003 0.000 0.245 23 I C 2.372 178.245 176.117 -0.407 0.000 1.104 23 I CA 0.974 62.065 61.300 -0.349 0.000 1.397 23 I CB -0.221 37.365 38.000 -0.690 0.000 1.072 23 I HN 0.083 nan 8.210 nan 0.000 0.417 24 M N 0.320 119.697 119.600 -0.372 0.000 2.374 24 M HA -0.107 4.374 4.480 0.003 0.000 0.264 24 M C 2.381 178.739 176.300 0.097 0.000 1.067 24 M CA 1.330 56.552 55.300 -0.131 0.000 1.103 24 M CB -0.361 32.181 32.600 -0.098 0.000 1.402 24 M HN 0.262 nan 8.290 nan 0.000 0.444 25 A N -0.510 122.324 122.820 0.024 0.000 2.070 25 A HA -0.106 4.216 4.320 0.003 0.000 0.220 25 A C 2.188 179.808 177.584 0.060 0.000 1.159 25 A CA 1.745 53.820 52.037 0.063 0.000 0.656 25 A CB -0.519 18.510 19.000 0.049 0.000 0.800 25 A HN 0.428 nan 8.150 nan 0.000 0.453 26 S N -0.436 115.285 115.700 0.035 0.000 2.528 26 S HA -0.005 4.466 4.470 0.003 0.000 0.219 26 S C 0.895 175.509 174.600 0.023 0.000 0.985 26 S CA 0.727 58.942 58.200 0.024 0.000 0.914 26 S CB -0.012 63.203 63.200 0.024 0.000 0.776 26 S HN 0.625 nan 8.310 nan 0.000 0.526 27 D N -0.531 119.899 120.400 0.051 0.000 2.455 27 D HA 0.155 4.797 4.640 0.003 0.000 0.228 27 D C -0.425 175.738 176.300 -0.230 0.000 1.070 27 D CA 0.460 54.420 54.000 -0.066 0.000 0.881 27 D CB 0.309 41.086 40.800 -0.040 0.000 1.087 27 D HN 0.310 nan 8.370 nan 0.000 0.498 28 Y N 1.976 122.288 120.300 0.020 0.000 2.387 28 Y HA 0.131 4.683 4.550 0.003 0.000 0.336 28 Y C 1.471 177.369 175.900 -0.005 0.000 1.067 28 Y CA -1.058 57.049 58.100 0.012 0.000 1.114 28 Y CB 1.145 39.614 38.460 0.015 0.000 1.208 28 Y HN -0.190 nan 8.280 nan 0.000 0.458 29 D N 0.716 121.183 120.400 0.112 0.000 2.312 29 D HA -0.079 4.563 4.640 0.003 0.000 0.211 29 D C 0.016 176.348 176.300 0.052 0.000 0.964 29 D CA 0.766 54.796 54.000 0.051 0.000 0.877 29 D CB 0.706 41.519 40.800 0.021 0.000 0.924 29 D HN 0.460 nan 8.370 nan 0.000 0.515 30 K N -0.146 120.299 120.400 0.074 0.000 2.580 30 K HA 0.435 4.757 4.320 0.003 0.000 0.258 30 K C -2.029 174.537 176.600 -0.056 0.000 0.936 30 K CA -0.599 55.693 56.287 0.008 0.000 0.852 30 K CB 1.718 34.187 32.500 -0.053 0.000 1.329 30 K HN -0.084 nan 8.250 nan 0.000 0.430 31 I N 3.750 124.268 120.570 -0.087 0.000 2.533 31 I HA 0.290 4.461 4.170 0.003 0.000 0.290 31 I C -1.159 174.878 176.117 -0.133 0.000 1.056 31 I CA -1.004 60.227 61.300 -0.115 0.000 1.057 31 I CB 1.573 39.539 38.000 -0.056 0.000 1.240 31 I HN 0.532 nan 8.210 nan 0.000 0.423 32 Y N 4.606 124.883 120.300 -0.039 0.000 2.535 32 Y HA 0.459 5.010 4.550 0.003 0.000 0.349 32 Y C 0.676 176.553 175.900 -0.038 0.000 0.992 32 Y CA -0.588 57.497 58.100 -0.026 0.000 1.248 32 Y CB 1.132 39.519 38.460 -0.122 0.000 1.124 32 Y HN 0.570 nan 8.280 nan 0.000 0.520 33 A N 4.377 127.288 122.820 0.152 0.000 2.310 33 A HA 0.573 4.895 4.320 0.003 0.000 0.300 33 A C -0.693 176.933 177.584 0.069 0.000 1.269 33 A CA -0.520 51.561 52.037 0.074 0.000 0.909 33 A CB -0.206 18.824 19.000 0.050 0.000 1.144 33 A HN 0.485 nan 8.150 nan 0.000 0.540 34 V N 3.566 123.497 119.914 0.027 0.000 2.347 34 V HA 0.185 4.307 4.120 0.003 0.000 0.280 34 V C -0.215 175.875 176.094 -0.006 0.000 1.021 34 V CA -0.610 61.686 62.300 -0.006 0.000 0.847 34 V CB 1.424 33.208 31.823 -0.064 0.000 0.990 34 V HN 0.865 nan 8.190 nan 0.000 0.444 35 D N 4.351 124.746 120.400 -0.008 0.000 2.453 35 D HA 0.303 4.945 4.640 0.003 0.000 0.223 35 D C 0.963 177.254 176.300 -0.015 0.000 1.183 35 D CA 0.026 54.029 54.000 0.004 0.000 0.933 35 D CB 1.127 41.937 40.800 0.016 0.000 1.038 35 D HN 0.648 nan 8.370 nan 0.000 0.513 36 G N 2.657 111.457 108.800 -0.001 0.000 3.502 36 G HA2 0.010 3.972 3.960 0.003 0.000 0.267 36 G HA3 0.010 3.972 3.960 0.003 0.000 0.267 36 G C 0.175 175.172 174.900 0.161 0.000 1.090 36 G CA -0.387 44.719 45.100 0.010 0.000 0.795 36 G HN 0.359 nan 8.290 nan 0.000 0.535 37 D N 0.967 121.426 120.400 0.098 0.000 2.412 37 D HA 0.279 4.920 4.640 0.003 0.000 0.224 37 D C -0.959 175.384 176.300 0.072 0.000 1.093 37 D CA -2.326 51.726 54.000 0.088 0.000 0.850 37 D CB 2.442 43.281 40.800 0.064 0.000 1.046 37 D HN 0.006 nan 8.370 nan 0.000 0.507 38 P HA -0.056 nan 4.420 nan 0.000 0.221 38 P C -0.053 177.269 177.300 0.038 0.000 1.150 38 P CA 0.710 63.839 63.100 0.048 0.000 0.800 38 P CB 0.525 32.246 31.700 0.034 0.000 0.787 39 D N -0.099 120.322 120.400 0.036 0.000 2.561 39 D HA 0.203 4.844 4.640 0.003 0.000 0.232 39 D C 0.486 176.808 176.300 0.036 0.000 1.198 39 D CA 0.329 54.348 54.000 0.031 0.000 0.826 39 D CB 0.411 41.225 40.800 0.025 0.000 0.992 39 D HN 0.125 nan 8.370 nan 0.000 0.490 40 S N -0.689 115.037 115.700 0.043 0.000 2.661 40 S HA 0.396 4.868 4.470 0.003 0.000 0.268 40 S C -1.949 172.681 174.600 0.050 0.000 1.162 40 S CA -0.639 57.586 58.200 0.043 0.000 0.817 40 S CB 1.754 64.979 63.200 0.041 0.000 1.141 40 S HN 0.175 nan 8.310 nan 0.000 0.477 41 C N 4.104 123.431 119.300 0.044 0.000 2.949 41 C HA 0.457 4.919 4.460 0.003 0.000 0.306 41 C C 1.488 176.498 174.990 0.033 0.000 1.045 41 C CA -0.636 58.410 59.018 0.047 0.000 1.414 41 C CB -0.730 27.040 27.740 0.051 0.000 1.854 41 C HN 0.911 nan 8.230 nan 0.000 0.487 42 L N 4.362 125.605 121.223 0.033 0.000 2.079 42 L HA 0.046 4.388 4.340 0.003 0.000 0.210 42 L C 2.054 178.936 176.870 0.020 0.000 1.081 42 L CA 2.927 57.783 54.840 0.027 0.000 0.752 42 L CB -1.150 40.925 42.059 0.027 0.000 0.896 42 L HN 0.920 nan 8.230 nan 0.000 0.433 43 G N -0.730 108.081 108.800 0.020 0.000 2.459 43 G HA2 -0.312 3.650 3.960 0.003 0.000 0.217 43 G HA3 -0.312 3.650 3.960 0.003 0.000 0.217 43 G C 1.417 176.317 174.900 0.001 0.000 1.183 43 G CA 0.702 45.808 45.100 0.010 0.000 0.776 43 G HN 0.527 nan 8.290 nan 0.000 0.552 44 Q N -0.121 119.675 119.800 -0.006 0.000 2.079 44 Q HA -0.091 4.250 4.340 0.003 0.000 0.200 44 Q C 2.937 178.928 176.000 -0.015 0.000 0.974 44 Q CA 1.740 57.529 55.803 -0.022 0.000 0.840 44 Q CB -0.425 28.293 28.738 -0.034 0.000 0.898 44 Q HN 0.652 nan 8.270 nan 0.000 0.430 45 T N -0.890 113.662 114.554 -0.003 0.000 2.977 45 T HA -0.104 4.247 4.350 0.003 0.000 0.271 45 T C 1.493 176.191 174.700 -0.003 0.000 1.105 45 T CA 0.616 62.715 62.100 -0.002 0.000 1.116 45 T CB -0.003 68.872 68.868 0.011 0.000 0.878 45 T HN 0.043 nan 8.240 nan 0.000 0.509 46 L N 0.582 121.808 121.223 0.005 0.000 2.592 46 L HA 0.526 4.868 4.340 0.003 0.000 0.227 46 L C 1.808 178.690 176.870 0.020 0.000 1.127 46 L CA 0.833 55.684 54.840 0.018 0.000 0.884 46 L CB -0.270 41.806 42.059 0.028 0.000 1.065 46 L HN 0.607 nan 8.230 nan 0.000 0.457 47 G N -1.317 107.481 108.800 -0.004 0.000 2.253 47 G HA2 -0.197 3.764 3.960 0.003 0.000 0.209 47 G HA3 -0.197 3.764 3.960 0.003 0.000 0.209 47 G C 0.336 175.236 174.900 0.001 0.000 0.997 47 G CA -0.026 45.071 45.100 -0.005 0.000 0.640 47 G HN 0.156 nan 8.290 nan 0.000 0.496 48 L N 2.707 123.931 121.223 0.000 0.000 2.456 48 L HA 0.453 4.795 4.340 0.003 0.000 0.272 48 L C 1.525 178.374 176.870 -0.036 0.000 1.189 48 L CA 0.262 55.096 54.840 -0.010 0.000 0.846 48 L CB 1.017 43.068 42.059 -0.012 0.000 1.111 48 L HN 0.503 nan 8.230 nan 0.000 0.475 49 S N 2.331 118.006 115.700 -0.042 0.000 2.614 49 S HA 0.282 4.754 4.470 0.003 0.000 0.265 49 S C 1.286 175.814 174.600 -0.120 0.000 1.303 49 S CA -0.798 57.362 58.200 -0.067 0.000 1.000 49 S CB 1.026 64.196 63.200 -0.050 0.000 0.935 49 S HN 0.513 nan 8.310 nan 0.000 0.551 50 I N 1.454 121.920 120.570 -0.173 0.000 2.145 50 I HA -0.321 3.850 4.170 0.003 0.000 0.244 50 I C 2.775 178.668 176.117 -0.374 0.000 1.075 50 I CA 2.319 63.415 61.300 -0.340 0.000 1.332 50 I CB -0.780 37.024 38.000 -0.327 0.000 1.033 50 I HN 0.921 nan 8.210 nan 0.000 0.410 51 E N 1.430 121.519 120.200 -0.185 0.000 2.072 51 E HA -0.236 4.115 4.350 0.003 0.000 0.191 51 E C 1.854 178.437 176.600 -0.028 0.000 0.985 51 E CA 1.220 57.571 56.400 -0.082 0.000 0.801 51 E CB -0.464 29.215 29.700 -0.034 0.000 0.750 51 E HN 0.548 nan 8.360 nan 0.000 0.452 52 E N 1.141 121.319 120.200 -0.036 0.000 2.110 52 E HA -0.179 4.172 4.350 0.003 0.000 0.193 52 E C 2.168 178.771 176.600 0.005 0.000 0.988 52 E CA 1.081 57.476 56.400 -0.009 0.000 0.804 52 E CB -0.167 29.526 29.700 -0.013 0.000 0.745 52 E HN 0.445 nan 8.360 nan 0.000 0.458 53 A N 0.884 123.694 122.820 -0.017 0.000 1.855 53 A HA -0.158 4.164 4.320 0.003 0.000 0.215 53 A C 1.939 179.630 177.584 0.178 0.000 1.191 53 A CA 1.077 53.135 52.037 0.035 0.000 0.613 53 A CB -0.968 18.023 19.000 -0.016 0.000 0.829 53 A HN 0.339 nan 8.150 nan 0.000 0.442 54 Y N -0.442 119.855 120.300 -0.005 0.000 2.403 54 Y HA -0.131 4.420 4.550 0.002 0.000 0.291 54 Y C 2.784 178.683 175.900 -0.001 0.000 1.143 54 Y CA 0.107 58.206 58.100 -0.002 0.000 1.257 54 Y CB -0.127 38.333 38.460 0.001 0.000 0.984 54 Y HN 0.419 nan 8.280 nan 0.000 0.550 55 A N 0.453 123.367 122.820 0.157 0.000 2.121 55 A HA -0.057 4.265 4.320 0.003 0.000 0.218 55 A C 0.923 178.543 177.584 0.061 0.000 1.154 55 A CA 0.628 52.716 52.037 0.086 0.000 0.679 55 A CB -0.813 18.220 19.000 0.055 0.000 0.795 55 A HN 0.367 nan 8.150 nan 0.000 0.458 56 I N 1.964 122.572 120.570 0.064 0.000 2.276 56 I HA 0.074 4.245 4.170 0.003 0.000 0.290 56 I C -0.262 175.882 176.117 0.045 0.000 1.109 56 I CA -0.348 60.973 61.300 0.035 0.000 1.229 56 I CB 0.583 38.584 38.000 0.003 0.000 1.452 56 I HN -0.071 nan 8.210 nan 0.000 0.497 57 T N 8.109 122.690 114.554 0.044 0.000 2.871 57 T HA 0.083 4.434 4.350 0.003 0.000 0.296 57 T C -1.971 172.754 174.700 0.042 0.000 0.998 57 T CA -0.554 61.567 62.100 0.034 0.000 1.162 57 T CB -0.045 68.847 68.868 0.041 0.000 0.947 57 T HN 0.405 nan 8.240 nan 0.000 0.536 58 P HA 0.181 nan 4.420 nan 0.000 0.274 58 P C 0.779 178.103 177.300 0.040 0.000 1.231 58 P CA -0.615 62.497 63.100 0.019 0.000 0.790 58 P CB 0.799 32.497 31.700 -0.004 0.000 0.951 59 L N 2.770 124.015 121.223 0.037 0.000 2.021 59 L HA -0.222 4.120 4.340 0.003 0.000 0.215 59 L C 2.461 179.434 176.870 0.172 0.000 1.074 59 L CA 1.786 56.693 54.840 0.111 0.000 0.760 59 L CB -1.640 40.362 42.059 -0.096 0.000 0.889 59 L HN 0.395 nan 8.230 nan 0.000 0.433 60 I N -0.586 120.030 120.570 0.076 0.000 2.657 60 I HA -0.209 3.963 4.170 0.003 0.000 0.261 60 I C 1.939 178.061 176.117 0.009 0.000 1.212 60 I CA 1.410 62.738 61.300 0.047 0.000 1.453 60 I CB -0.344 37.655 38.000 -0.001 0.000 1.092 60 I HN 0.293 nan 8.210 nan 0.000 0.452 61 E N -0.346 119.857 120.200 0.004 0.000 2.481 61 E HA 0.157 4.509 4.350 0.003 0.000 0.198 61 E C 0.701 177.285 176.600 -0.026 0.000 1.027 61 E CA 0.124 56.511 56.400 -0.021 0.000 0.900 61 E CB -0.030 29.653 29.700 -0.029 0.000 0.993 61 E HN 0.499 nan 8.360 nan 0.000 0.482 62 M N 1.709 121.291 119.600 -0.029 0.000 3.586 62 M HA 0.109 4.590 4.480 0.003 0.000 0.225 62 M C 1.003 177.197 176.300 -0.176 0.000 1.428 62 M CA -0.132 55.118 55.300 -0.084 0.000 1.613 62 M CB 0.222 32.771 32.600 -0.084 0.000 1.063 62 M HN -0.294 nan 8.290 nan 0.000 0.593 63 K N 0.964 121.299 120.400 -0.109 0.000 2.015 63 K HA -0.180 4.141 4.320 0.003 0.000 0.216 63 K C 1.059 177.581 176.600 -0.131 0.000 1.052 63 K CA 1.781 58.003 56.287 -0.108 0.000 0.937 63 K CB -0.386 32.079 32.500 -0.060 0.000 0.719 63 K HN 0.474 nan 8.250 nan 0.000 0.446 64 D N 0.586 120.927 120.400 -0.098 0.000 2.149 64 D HA -0.154 4.487 4.640 0.003 0.000 0.198 64 D C 1.987 178.210 176.300 -0.128 0.000 0.990 64 D CA 1.101 55.050 54.000 -0.084 0.000 0.839 64 D CB -0.118 40.655 40.800 -0.044 0.000 0.948 64 D HN 0.266 nan 8.370 nan 0.000 0.460 65 E N 0.354 120.440 120.200 -0.190 0.000 2.106 65 E HA -0.052 4.300 4.350 0.003 0.000 0.192 65 E C 2.113 178.407 176.600 -0.511 0.000 0.984 65 E CA 0.535 56.768 56.400 -0.278 0.000 0.806 65 E CB -0.237 29.287 29.700 -0.295 0.000 0.750 65 E HN 0.287 nan 8.360 nan 0.000 0.458 66 I N 0.145 120.338 120.570 -0.628 0.000 2.226 66 I HA -0.258 3.914 4.170 0.003 0.000 0.245 66 I C 2.708 178.673 176.117 -0.253 0.000 1.100 66 I CA 1.255 62.212 61.300 -0.571 0.000 1.374 66 I CB -0.323 37.453 38.000 -0.374 0.000 1.057 66 I HN 0.113 nan 8.210 nan 0.000 0.413 67 R N 1.103 121.499 120.500 -0.174 0.000 2.081 67 R HA -0.240 4.101 4.340 0.003 0.000 0.235 67 R C 2.267 178.525 176.300 -0.071 0.000 1.131 67 R CA 1.978 58.023 56.100 -0.092 0.000 0.960 67 R CB -0.205 30.055 30.300 -0.068 0.000 0.856 67 R HN 0.385 nan 8.270 nan 0.000 0.436 68 E N -0.099 120.053 120.200 -0.081 0.000 2.107 68 E HA -0.156 4.195 4.350 0.003 0.000 0.191 68 E C 1.378 177.966 176.600 -0.020 0.000 0.982 68 E CA 0.908 57.284 56.400 -0.040 0.000 0.809 68 E CB 0.278 29.962 29.700 -0.027 0.000 0.756 68 E HN 0.140 nan 8.360 nan 0.000 0.459 69 K N -0.283 120.091 120.400 -0.043 0.000 2.186 69 K HA -0.010 4.312 4.320 0.003 0.000 0.202 69 K C 2.129 178.753 176.600 0.039 0.000 1.052 69 K CA 1.511 57.815 56.287 0.028 0.000 0.965 69 K CB 0.127 32.679 32.500 0.088 0.000 0.746 69 K HN 0.279 nan 8.250 nan 0.000 0.457 70 T N -2.782 111.775 114.554 0.005 0.000 3.001 70 T HA 0.339 4.691 4.350 0.003 0.000 0.251 70 T C 0.938 175.644 174.700 0.010 0.000 1.040 70 T CA 0.448 62.563 62.100 0.024 0.000 0.985 70 T CB 0.514 69.399 68.868 0.029 0.000 1.011 70 T HN 0.297 nan 8.240 nan 0.000 0.509 71 G N 0.552 109.349 108.800 -0.004 0.000 2.548 71 G HA2 0.234 4.196 3.960 0.003 0.000 0.208 71 G HA3 0.234 4.196 3.960 0.003 0.000 0.208 71 G C -1.218 173.676 174.900 -0.010 0.000 1.308 71 G CA -0.116 44.982 45.100 -0.004 0.000 0.924 71 G HN 0.815 nan 8.290 nan 0.000 0.540 72 D N -2.809 117.587 120.400 -0.006 0.000 2.769 72 D HA 0.627 5.268 4.640 0.003 0.000 0.309 72 D C 0.642 176.939 176.300 -0.005 0.000 1.315 72 D CA 1.637 55.632 54.000 -0.008 0.000 0.780 72 D CB 0.325 41.118 40.800 -0.012 0.000 1.312 72 D HN 2.312 nan 8.370 nan 0.000 0.437 73 G N -0.349 108.447 108.800 -0.006 0.000 2.246 73 G HA2 0.249 4.210 3.960 0.003 0.000 0.273 73 G HA3 0.249 4.210 3.960 0.003 0.000 0.273 73 G C 1.169 176.066 174.900 -0.004 0.000 1.055 73 G CA 1.264 46.361 45.100 -0.005 0.000 0.851 73 G HN 1.728 nan 8.290 nan 0.000 0.500 74 G N -1.947 106.850 108.800 -0.005 0.000 2.179 74 G HA2 -0.221 3.740 3.960 0.003 0.000 0.260 74 G HA3 -0.221 3.740 3.960 0.003 0.000 0.260 74 G C 0.348 175.246 174.900 -0.003 0.000 0.977 74 G CA 0.658 45.755 45.100 -0.005 0.000 0.641 74 G HN 1.449 nan 8.290 nan 0.000 0.533 75 L N 0.385 121.607 121.223 -0.001 0.000 2.313 75 L HA 0.725 5.066 4.340 0.003 0.000 0.283 75 L C -0.098 176.775 176.870 0.005 0.000 1.013 75 L CA -1.136 53.706 54.840 0.002 0.000 0.816 75 L CB 1.690 43.751 42.059 0.002 0.000 1.236 75 L HN 0.125 nan 8.230 nan 0.000 0.419 76 L N 5.061 126.288 121.223 0.008 0.000 2.296 76 L HA 0.502 4.844 4.340 0.003 0.000 0.286 76 L C -0.294 176.586 176.870 0.017 0.000 1.023 76 L CA -0.014 54.834 54.840 0.013 0.000 0.812 76 L CB 1.330 43.397 42.059 0.015 0.000 1.223 76 L HN 0.385 nan 8.230 nan 0.000 0.421 77 I N 6.814 127.397 120.570 0.022 0.000 2.347 77 I HA 0.030 4.202 4.170 0.003 0.000 0.294 77 I C 1.212 177.347 176.117 0.030 0.000 1.090 77 I CA -0.096 61.219 61.300 0.025 0.000 1.314 77 I CB 0.656 38.674 38.000 0.030 0.000 1.423 77 I HN 0.788 nan 8.210 nan 0.000 0.503 78 L N 5.385 126.623 121.223 0.024 0.000 2.013 78 L HA -0.187 4.155 4.340 0.003 0.000 0.212 78 L C 0.682 177.569 176.870 0.029 0.000 1.073 78 L CA 1.699 56.554 54.840 0.024 0.000 0.753 78 L CB -0.440 41.629 42.059 0.018 0.000 0.890 78 L HN 0.649 nan 8.230 nan 0.000 0.432 79 N N 0.121 118.838 118.700 0.029 0.000 2.816 79 N HA 0.260 5.002 4.740 0.003 0.000 0.236 79 N C -2.494 173.041 175.510 0.041 0.000 1.076 79 N CA -1.397 51.672 53.050 0.031 0.000 0.902 79 N CB 1.166 39.667 38.487 0.024 0.000 1.149 79 N HN -0.010 nan 8.380 nan 0.000 0.506 80 P HA 0.118 nan 4.420 nan 0.000 0.271 80 P C -0.848 176.496 177.300 0.073 0.000 1.216 80 P CA -0.117 63.029 63.100 0.075 0.000 0.776 80 P CB 0.752 32.517 31.700 0.109 0.000 0.881 81 K N 1.922 122.370 120.400 0.080 0.000 2.316 81 K HA 0.316 4.638 4.320 0.003 0.000 0.267 81 K C 0.481 177.146 176.600 0.109 0.000 1.025 81 K CA -0.315 56.016 56.287 0.072 0.000 0.896 81 K CB 0.719 33.250 32.500 0.053 0.000 1.124 81 K HN 0.227 nan 8.250 nan 0.000 0.451 82 V N -1.425 118.555 119.914 0.110 0.000 3.392 82 V HA 0.053 4.174 4.120 0.003 0.000 0.285 82 V C 0.969 177.119 176.094 0.093 0.000 1.582 82 V CA 0.307 62.713 62.300 0.178 0.000 1.034 82 V CB 0.167 32.157 31.823 0.279 0.000 0.846 82 V HN 0.601 nan 8.190 nan 0.000 0.431 83 D N 3.091 123.508 120.400 0.029 0.000 2.149 83 D HA -0.144 4.497 4.640 0.003 0.000 0.194 83 D C 1.966 178.239 176.300 -0.046 0.000 1.001 83 D CA 2.278 56.264 54.000 -0.024 0.000 0.849 83 D CB -0.751 40.037 40.800 -0.020 0.000 0.939 83 D HN 0.513 nan 8.370 nan 0.000 0.449 84 G N -0.810 107.973 108.800 -0.028 0.000 2.712 84 G HA2 -0.072 3.889 3.960 0.003 0.000 0.212 84 G HA3 -0.072 3.889 3.960 0.003 0.000 0.212 84 G C 0.753 175.596 174.900 -0.095 0.000 1.142 84 G CA 0.372 45.444 45.100 -0.048 0.000 0.789 84 G HN 0.147 nan 8.290 nan 0.000 0.535 85 D N -0.102 120.220 120.400 -0.130 0.000 2.398 85 D HA 0.164 4.805 4.640 0.003 0.000 0.210 85 D C 2.401 178.304 176.300 -0.662 0.000 1.094 85 D CA -0.264 53.545 54.000 -0.317 0.000 0.839 85 D CB 0.426 41.078 40.800 -0.246 0.000 0.963 85 D HN 0.219 nan 8.370 nan 0.000 0.506 86 L N 0.747 121.748 121.223 -0.370 0.000 2.013 86 L HA -0.178 4.164 4.340 0.003 0.000 0.212 86 L C 1.427 178.101 176.870 -0.327 0.000 1.073 86 L CA 1.203 55.866 54.840 -0.294 0.000 0.753 86 L CB -0.282 41.618 42.059 -0.265 0.000 0.890 86 L HN -0.013 nan 8.230 nan 0.000 0.432 87 D N 0.211 120.406 120.400 -0.341 0.000 2.403 87 D HA -0.126 4.516 4.640 0.003 0.000 0.227 87 D C 1.609 177.878 176.300 -0.052 0.000 0.995 87 D CA 0.961 54.734 54.000 -0.379 0.000 0.928 87 D CB 0.064 40.699 40.800 -0.275 0.000 0.887 87 D HN 0.470 nan 8.370 nan 0.000 0.529 88 K N -0.310 119.977 120.400 -0.189 0.000 2.355 88 K HA 0.037 4.358 4.320 0.003 0.000 0.198 88 K C 0.240 176.868 176.600 0.046 0.000 1.039 88 K CA -0.040 56.187 56.287 -0.100 0.000 1.075 88 K CB 0.583 32.944 32.500 -0.232 0.000 0.870 88 K HN 0.088 nan 8.250 nan 0.000 0.540 89 Y N 0.824 121.248 120.300 0.207 0.000 2.718 89 Y HA 0.345 4.897 4.550 0.003 0.000 0.322 89 Y C 0.912 176.932 175.900 0.199 0.000 1.122 89 Y CA -0.771 57.439 58.100 0.184 0.000 1.348 89 Y CB 0.418 38.955 38.460 0.129 0.000 1.174 89 Y HN 0.051 nan 8.280 nan 0.000 0.523 90 G N -0.580 108.412 108.800 0.322 0.000 2.348 90 G HA2 0.546 4.508 3.960 0.003 0.000 0.296 90 G HA3 0.546 4.508 3.960 0.003 0.000 0.296 90 G C -1.445 173.210 174.900 -0.409 0.000 1.258 90 G CA -1.079 43.993 45.100 -0.046 0.000 0.868 90 G HN -0.150 nan 8.290 nan 0.000 0.488 91 R N -1.267 118.699 120.500 -0.890 0.000 2.808 91 R HA 0.428 4.770 4.340 0.003 0.000 0.272 91 R C -1.709 174.046 176.300 -0.908 0.000 0.995 91 R CA -0.816 54.874 56.100 -0.684 0.000 0.917 91 R CB 1.373 31.523 30.300 -0.250 0.000 1.217 91 R HN 0.508 nan 8.270 nan 0.000 0.471 92 Y N 1.785 121.864 120.300 -0.367 0.000 2.452 92 Y HA 0.194 4.746 4.550 0.003 0.000 0.348 92 Y C 1.885 177.720 175.900 -0.108 0.000 0.985 92 Y CA 0.013 58.021 58.100 -0.152 0.000 1.214 92 Y CB 0.281 38.763 38.460 0.037 0.000 1.136 92 Y HN 0.523 nan 8.280 nan 0.000 0.523 93 I N 1.924 122.518 120.570 0.041 0.000 2.361 93 I HA -0.238 3.933 4.170 0.003 0.000 0.251 93 I C 0.421 176.586 176.117 0.080 0.000 1.133 93 I CA 1.392 62.716 61.300 0.040 0.000 1.413 93 I CB -0.087 37.933 38.000 0.033 0.000 1.073 93 I HN 0.650 nan 8.210 nan 0.000 0.424 94 D N -1.686 118.784 120.400 0.117 0.000 3.103 94 D HA -0.043 4.599 4.640 0.003 0.000 0.337 94 D C 0.045 176.372 176.300 0.045 0.000 1.356 94 D CA -0.305 53.736 54.000 0.069 0.000 0.951 94 D CB -0.207 40.623 40.800 0.050 0.000 1.438 94 D HN -0.021 nan 8.370 nan 0.000 0.562 95 D N -0.780 119.602 120.400 -0.030 0.000 2.378 95 D HA -0.041 4.600 4.640 0.003 0.000 0.227 95 D C 0.803 177.063 176.300 -0.067 0.000 1.012 95 D CA 0.712 54.647 54.000 -0.109 0.000 0.905 95 D CB 0.446 41.187 40.800 -0.100 0.000 0.895 95 D HN 0.113 nan 8.370 nan 0.000 0.532 96 K N -0.407 120.018 120.400 0.043 0.000 2.485 96 K HA 0.367 4.689 4.320 0.003 0.000 0.200 96 K C 0.474 177.172 176.600 0.164 0.000 1.352 96 K CA 0.075 56.412 56.287 0.084 0.000 0.953 96 K CB 1.016 33.548 32.500 0.053 0.000 1.387 96 K HN 0.041 nan 8.250 nan 0.000 0.512 97 I N 1.700 122.372 120.570 0.170 0.000 2.342 97 I HA 0.213 4.385 4.170 0.003 0.000 0.291 97 I C -0.798 175.437 176.117 0.197 0.000 1.010 97 I CA -0.672 60.717 61.300 0.148 0.000 1.308 97 I CB 0.785 38.841 38.000 0.093 0.000 1.400 97 I HN -0.076 nan 8.210 nan 0.000 0.488 98 F N 8.032 127.942 119.950 -0.068 0.000 2.403 98 F HA 0.494 5.022 4.527 0.002 0.000 0.355 98 F C -0.836 174.920 175.800 -0.074 0.000 1.119 98 F CA -0.902 56.962 58.000 -0.226 0.000 1.007 98 F CB 1.207 39.866 39.000 -0.568 0.000 1.194 98 F HN 0.261 nan 8.300 nan 0.000 0.443 99 L N 7.401 128.436 121.223 -0.313 0.000 2.312 99 L HA 0.613 4.955 4.340 0.003 0.000 0.281 99 L C -1.139 175.662 176.870 -0.115 0.000 1.070 99 L CA -0.156 54.608 54.840 -0.127 0.000 0.805 99 L CB 0.824 42.812 42.059 -0.119 0.000 1.174 99 L HN 0.545 nan 8.230 nan 0.000 0.434 100 I N 5.385 125.987 120.570 0.054 0.000 2.478 100 I HA 0.421 4.592 4.170 0.003 0.000 0.287 100 I C -0.474 175.653 176.117 0.017 0.000 1.042 100 I CA -0.681 60.667 61.300 0.080 0.000 1.067 100 I CB 1.541 39.629 38.000 0.146 0.000 1.233 100 I HN 0.555 nan 8.210 nan 0.000 0.431 101 R N 5.938 126.443 120.500 0.010 0.000 2.229 101 R HA 0.422 4.764 4.340 0.003 0.000 0.328 101 R C 0.569 176.852 176.300 -0.028 0.000 1.009 101 R CA -0.785 55.313 56.100 -0.003 0.000 0.864 101 R CB 1.598 31.908 30.300 0.017 0.000 1.085 101 R HN 0.555 nan 8.270 nan 0.000 0.453 102 M N 1.086 120.649 119.600 -0.060 0.000 2.098 102 M HA 0.087 4.568 4.480 0.003 0.000 0.262 102 M C 1.005 177.288 176.300 -0.028 0.000 1.072 102 M CA 1.288 56.530 55.300 -0.096 0.000 1.133 102 M CB -0.926 31.553 32.600 -0.202 0.000 1.344 102 M HN 0.923 nan 8.290 nan 0.000 0.414 103 G N 0.930 109.731 108.800 0.002 0.000 2.650 103 G HA2 -0.144 3.818 3.960 0.003 0.000 0.686 103 G HA3 -0.144 3.818 3.960 0.003 0.000 0.686 103 G C -0.663 174.255 174.900 0.030 0.000 1.205 103 G CA -0.527 44.577 45.100 0.007 0.000 0.781 103 G HN 0.450 nan 8.290 nan 0.000 0.648 104 E N 0.039 120.242 120.200 0.004 0.000 2.376 104 E HA 0.316 4.667 4.350 0.003 0.000 0.266 104 E C 0.696 177.277 176.600 -0.031 0.000 1.009 104 E CA -0.463 55.936 56.400 -0.002 0.000 0.902 104 E CB 0.298 29.984 29.700 -0.023 0.000 0.972 104 E HN 0.408 nan 8.360 nan 0.000 0.439 105 I N 5.653 126.207 120.570 -0.026 0.000 2.363 105 I HA 0.033 4.204 4.170 0.003 0.000 0.292 105 I C 0.324 176.371 176.117 -0.116 0.000 1.075 105 I CA -0.150 61.113 61.300 -0.061 0.000 1.333 105 I CB 0.501 38.475 38.000 -0.043 0.000 1.415 105 I HN 0.367 nan 8.210 nan 0.000 0.502 106 K N 7.438 127.689 120.400 -0.248 0.000 2.430 106 K HA -0.041 4.280 4.320 0.003 0.000 0.280 106 K C 0.927 177.446 176.600 -0.135 0.000 1.063 106 K CA 0.148 56.228 56.287 -0.344 0.000 1.071 106 K CB 0.582 32.535 32.500 -0.911 0.000 0.899 106 K HN 0.611 nan 8.250 nan 0.000 0.473 107 K N 1.683 122.078 120.400 -0.009 0.000 2.214 107 K HA 0.044 4.365 4.320 0.003 0.000 0.201 107 K C 1.028 177.715 176.600 0.144 0.000 1.049 107 K CA 0.061 56.394 56.287 0.077 0.000 0.978 107 K CB -0.083 32.434 32.500 0.028 0.000 0.842 107 K HN 0.463 nan 8.250 nan 0.000 0.474 108 G N 0.180 109.050 108.800 0.117 0.000 2.720 108 G HA2 0.246 4.208 3.960 0.003 0.000 0.237 108 G HA3 0.246 4.208 3.960 0.003 0.000 0.237 108 G C 0.922 175.935 174.900 0.188 0.000 1.239 108 G CA 0.330 45.503 45.100 0.121 0.000 0.847 108 G HN 0.584 nan 8.290 nan 0.000 0.593 109 G N -0.301 108.556 108.800 0.095 0.000 2.708 109 G HA2 -0.229 3.733 3.960 0.003 0.000 0.229 109 G HA3 -0.229 3.733 3.960 0.003 0.000 0.229 109 G C 1.373 176.263 174.900 -0.017 0.000 1.236 109 G CA 1.723 46.846 45.100 0.037 0.000 0.749 109 G HN 2.397 nan 8.290 nan 0.000 0.515 110 S N 0.062 115.767 115.700 0.008 0.000 3.257 110 S HA -0.369 4.103 4.470 0.003 0.000 0.300 110 S C 1.794 176.333 174.600 -0.101 0.000 1.275 110 S CA 2.516 60.703 58.200 -0.021 0.000 1.023 110 S CB -1.484 61.713 63.200 -0.005 0.000 1.180 110 S HN 1.745 nan 8.310 nan 0.000 0.660 111 Q N -0.293 119.382 119.800 -0.208 0.000 1.813 111 Q HA 0.119 4.461 4.340 0.003 0.000 0.261 111 Q C 1.164 177.018 176.000 -0.244 0.000 0.975 111 Q CA 1.264 56.926 55.803 -0.234 0.000 0.881 111 Q CB -0.329 28.231 28.738 -0.297 0.000 0.924 111 Q HN 0.906 nan 8.270 nan 0.000 0.425 112 C N 0.060 119.123 119.300 -0.394 0.000 3.212 112 C HA 0.331 4.793 4.460 0.003 0.000 0.367 112 C C -1.356 173.490 174.990 -0.241 0.000 0.979 112 C CA -0.763 58.112 59.018 -0.239 0.000 1.283 112 C CB -0.419 27.242 27.740 -0.132 0.000 1.644 112 C HN 0.586 nan 8.230 nan 0.000 0.575 113 Y N 3.196 123.499 120.300 0.005 0.000 2.718 113 Y HA 0.144 4.695 4.550 0.001 0.000 0.322 113 Y C 2.321 178.230 175.900 0.015 0.000 1.122 113 Y CA 0.174 58.279 58.100 0.009 0.000 1.348 113 Y CB -0.705 37.761 38.460 0.010 0.000 1.174 113 Y HN 0.882 nan 8.280 nan 0.000 0.523 114 C N -1.167 118.197 119.300 0.106 0.000 2.398 114 C HA -0.239 4.223 4.460 0.003 0.000 0.276 114 C C 2.600 177.644 174.990 0.089 0.000 1.222 114 C CA 0.919 59.984 59.018 0.079 0.000 1.746 114 C CB -0.984 26.780 27.740 0.039 0.000 2.039 114 C HN 0.560 nan 8.230 nan 0.000 0.470 115 R N 1.731 122.281 120.500 0.084 0.000 2.080 115 R HA -0.129 4.212 4.340 0.003 0.000 0.236 115 R C 2.520 178.884 176.300 0.106 0.000 1.137 115 R CA 2.205 58.350 56.100 0.076 0.000 0.943 115 R CB -0.449 29.879 30.300 0.048 0.000 0.846 115 R HN 0.748 nan 8.270 nan 0.000 0.431 116 E N 1.021 121.292 120.200 0.118 0.000 2.031 116 E HA -0.211 4.141 4.350 0.003 0.000 0.193 116 E C 1.536 178.223 176.600 0.146 0.000 0.994 116 E CA 1.459 57.936 56.400 0.128 0.000 0.800 116 E CB -0.905 28.845 29.700 0.084 0.000 0.752 116 E HN 0.513 nan 8.360 nan 0.000 0.447 117 N N 0.908 119.682 118.700 0.122 0.000 2.149 117 N HA -0.147 4.595 4.740 0.003 0.000 0.188 117 N C 2.013 177.577 175.510 0.090 0.000 1.019 117 N CA 1.268 54.378 53.050 0.099 0.000 0.857 117 N CB -0.141 38.402 38.487 0.094 0.000 0.997 117 N HN 0.117 nan 8.380 nan 0.000 0.426 118 S N 0.463 116.224 115.700 0.102 0.000 2.368 118 S HA -0.138 4.334 4.470 0.003 0.000 0.225 118 S C 1.687 176.357 174.600 0.116 0.000 1.030 118 S CA 0.753 59.009 58.200 0.093 0.000 0.999 118 S CB -0.357 62.898 63.200 0.091 0.000 0.844 118 S HN 0.353 nan 8.310 nan 0.000 0.459 119 F N 1.826 121.764 119.950 -0.020 0.000 2.102 119 F HA 0.024 4.552 4.527 0.003 0.000 0.298 119 F C 1.631 177.386 175.800 -0.074 0.000 1.105 119 F CA 1.179 59.143 58.000 -0.059 0.000 1.239 119 F CB -0.667 38.279 39.000 -0.090 0.000 0.991 119 F HN 0.207 nan 8.300 nan 0.000 0.474 120 L N 0.466 121.595 121.223 -0.157 0.000 2.056 120 L HA -0.029 4.312 4.340 0.003 0.000 0.207 120 L C 2.882 179.651 176.870 -0.168 0.000 1.078 120 L CA 1.933 56.625 54.840 -0.246 0.000 0.749 120 L CB -1.750 40.276 42.059 -0.054 0.000 0.901 120 L HN 0.267 nan 8.230 nan 0.000 0.433 121 G N -1.768 107.001 108.800 -0.053 0.000 2.422 121 G HA2 -0.228 3.734 3.960 0.003 0.000 0.218 121 G HA3 -0.228 3.734 3.960 0.003 0.000 0.218 121 G C 1.729 176.601 174.900 -0.048 0.000 1.146 121 G CA 0.998 46.089 45.100 -0.015 0.000 0.769 121 G HN 0.413 nan 8.290 nan 0.000 0.547 122 S N -0.089 115.566 115.700 -0.075 0.000 2.383 122 S HA -0.081 4.391 4.470 0.003 0.000 0.227 122 S C 2.495 177.022 174.600 -0.122 0.000 1.026 122 S CA 1.047 59.208 58.200 -0.066 0.000 0.981 122 S CB -0.135 63.053 63.200 -0.022 0.000 0.818 122 S HN 0.197 nan 8.310 nan 0.000 0.472 123 V N 1.438 121.197 119.914 -0.257 0.000 2.307 123 V HA -0.112 4.009 4.120 0.003 0.000 0.245 123 V C 2.302 178.286 176.094 -0.183 0.000 1.045 123 V CA 1.330 63.466 62.300 -0.273 0.000 1.024 123 V CB -0.722 30.820 31.823 -0.470 0.000 0.651 123 V HN 0.338 nan 8.190 nan 0.000 0.449 124 V N -0.422 119.412 119.914 -0.133 0.000 2.407 124 V HA -0.246 3.875 4.120 0.003 0.000 0.248 124 V C 2.646 178.793 176.094 0.088 0.000 1.055 124 V CA 2.285 64.579 62.300 -0.011 0.000 1.049 124 V CB -0.654 31.197 31.823 0.047 0.000 0.662 124 V HN 0.596 nan 8.190 nan 0.000 0.455 125 S N -0.217 115.502 115.700 0.033 0.000 2.368 125 S HA -0.164 4.308 4.470 0.003 0.000 0.225 125 S C 2.142 176.760 174.600 0.029 0.000 1.030 125 S CA 1.589 59.819 58.200 0.051 0.000 0.999 125 S CB -0.286 62.924 63.200 0.018 0.000 0.844 125 S HN 0.615 nan 8.310 nan 0.000 0.459 126 A N 1.327 124.128 122.820 -0.033 0.000 1.898 126 A HA 0.084 4.406 4.320 0.003 0.000 0.216 126 A C 2.190 179.700 177.584 -0.124 0.000 1.181 126 A CA 1.301 53.299 52.037 -0.065 0.000 0.620 126 A CB -0.804 18.146 19.000 -0.082 0.000 0.819 126 A HN 0.558 nan 8.150 nan 0.000 0.442 127 L N -2.187 118.908 121.223 -0.213 0.000 2.012 127 L HA -0.190 4.152 4.340 0.003 0.000 0.210 127 L C 2.408 179.082 176.870 -0.327 0.000 1.073 127 L CA 1.483 56.086 54.840 -0.395 0.000 0.748 127 L CB -0.471 41.267 42.059 -0.536 0.000 0.891 127 L HN 0.392 nan 8.230 nan 0.000 0.431 128 F N -1.106 118.789 119.950 -0.091 0.000 2.473 128 F HA 0.001 4.531 4.527 0.005 0.000 0.294 128 F C 2.000 177.780 175.800 -0.033 0.000 1.103 128 F CA 0.830 58.799 58.000 -0.050 0.000 1.442 128 F CB 0.045 39.019 39.000 -0.043 0.000 1.097 128 F HN -0.096 nan 8.300 nan 0.000 0.547 129 L N -1.418 119.883 121.223 0.130 0.000 2.467 129 L HA 0.097 4.438 4.340 0.003 0.000 0.213 129 L C 1.227 178.118 176.870 0.034 0.000 1.053 129 L CA 0.446 55.332 54.840 0.076 0.000 0.847 129 L CB -0.115 41.980 42.059 0.059 0.000 1.075 129 L HN -0.101 nan 8.230 nan 0.000 0.479 130 D N -0.356 120.048 120.400 0.007 0.000 2.366 130 D HA 0.057 4.699 4.640 0.003 0.000 0.205 130 D C 0.509 176.803 176.300 -0.011 0.000 1.022 130 D CA 0.474 54.471 54.000 -0.005 0.000 0.868 130 D CB 0.680 41.470 40.800 -0.016 0.000 0.953 130 D HN 0.035 nan 8.370 nan 0.000 0.514 131 K N 1.117 121.502 120.400 -0.026 0.000 2.130 131 K HA 0.242 4.563 4.320 0.003 0.000 0.268 131 K C 1.078 177.699 176.600 0.035 0.000 0.983 131 K CA -0.428 55.859 56.287 -0.000 0.000 0.893 131 K CB 2.061 34.538 32.500 -0.038 0.000 1.066 131 K HN -0.253 nan 8.250 nan 0.000 0.450 132 K N 1.152 121.586 120.400 0.058 0.000 2.334 132 K HA 0.061 4.383 4.320 0.003 0.000 0.195 132 K C -0.082 176.564 176.600 0.077 0.000 1.045 132 K CA 0.409 56.732 56.287 0.060 0.000 1.004 132 K CB 0.371 32.902 32.500 0.051 0.000 0.837 132 K HN 0.556 nan 8.250 nan 0.000 0.510 133 E N 1.071 121.328 120.200 0.096 0.000 2.404 133 E HA 0.178 4.530 4.350 0.003 0.000 0.261 133 E C -0.238 176.397 176.600 0.058 0.000 1.074 133 E CA -0.098 56.346 56.400 0.074 0.000 0.917 133 E CB 0.448 30.143 29.700 -0.008 0.000 0.965 133 E HN 0.148 nan 8.360 nan 0.000 0.433 134 A N 1.797 124.609 122.820 -0.014 0.000 2.520 134 A HA 0.307 4.628 4.320 0.003 0.000 0.235 134 A C -0.392 177.140 177.584 -0.086 0.000 1.065 134 A CA -0.250 51.697 52.037 -0.149 0.000 0.764 134 A CB 0.326 19.028 19.000 -0.496 0.000 1.002 134 A HN 0.318 nan 8.150 nan 0.000 0.502 135 V N 2.428 122.274 119.914 -0.114 0.000 2.686 135 V HA 0.482 4.604 4.120 0.003 0.000 0.306 135 V C -0.720 175.314 176.094 -0.099 0.000 1.065 135 V CA -0.449 61.773 62.300 -0.130 0.000 0.894 135 V CB 2.002 33.595 31.823 -0.382 0.000 1.004 135 V HN 0.677 nan 8.190 nan 0.000 0.424 136 V N 5.517 125.395 119.914 -0.060 0.000 2.398 136 V HA 0.453 4.574 4.120 0.003 0.000 0.282 136 V C -0.323 175.781 176.094 0.016 0.000 1.014 136 V CA -0.242 62.055 62.300 -0.005 0.000 0.838 136 V CB 1.553 33.368 31.823 -0.014 0.000 1.018 136 V HN 0.905 nan 8.190 nan 0.000 0.432 137 M N 3.855 123.498 119.600 0.072 0.000 2.149 137 M HA 0.518 4.999 4.480 0.003 0.000 0.342 137 M C -0.667 175.686 176.300 0.089 0.000 1.068 137 M CA -0.463 54.887 55.300 0.084 0.000 0.991 137 M CB 1.179 33.886 32.600 0.178 0.000 1.596 137 M HN 0.718 nan 8.290 nan 0.000 0.439 138 D N 5.980 126.416 120.400 0.061 0.000 2.256 138 D HA 0.574 5.215 4.640 0.003 0.000 0.250 138 D C -0.834 175.512 176.300 0.077 0.000 1.093 138 D CA -0.060 53.977 54.000 0.061 0.000 0.882 138 D CB 0.802 41.630 40.800 0.047 0.000 1.185 138 D HN 0.656 nan 8.370 nan 0.000 0.437 139 M N 1.161 120.809 119.600 0.081 0.000 2.773 139 M HA 0.617 5.099 4.480 0.003 0.000 0.270 139 M C -0.126 176.216 176.300 0.069 0.000 1.238 139 M CA -1.175 54.185 55.300 0.101 0.000 0.832 139 M CB 1.225 33.906 32.600 0.135 0.000 1.672 139 M HN 0.296 nan 8.290 nan 0.000 0.480 140 G N -0.047 108.790 108.800 0.061 0.000 2.621 140 G HA2 0.515 4.477 3.960 0.003 0.000 0.271 140 G HA3 0.515 4.477 3.960 0.003 0.000 0.271 140 G C 0.715 175.630 174.900 0.024 0.000 1.236 140 G CA -0.268 44.853 45.100 0.035 0.000 0.958 140 G HN 1.028 nan 8.290 nan 0.000 0.512 141 A N -0.701 122.129 122.820 0.018 0.000 2.019 141 A HA 0.082 4.404 4.320 0.003 0.000 0.219 141 A C 2.458 180.044 177.584 0.003 0.000 1.164 141 A CA 2.115 54.160 52.037 0.015 0.000 0.644 141 A CB -0.683 18.328 19.000 0.018 0.000 0.805 141 A HN 1.001 nan 8.150 nan 0.000 0.449 142 G N 0.440 109.236 108.800 -0.007 0.000 2.484 142 G HA2 0.082 4.043 3.960 0.003 0.000 0.218 142 G HA3 0.082 4.043 3.960 0.003 0.000 0.218 142 G C 0.974 175.856 174.900 -0.030 0.000 1.130 142 G CA 0.611 45.697 45.100 -0.022 0.000 0.784 142 G HN 1.408 nan 8.290 nan 0.000 0.543 143 I N -0.741 119.818 120.570 -0.019 0.000 6.224 143 I HA -0.313 3.859 4.170 0.003 0.000 0.126 143 I C 1.472 177.567 176.117 -0.036 0.000 1.640 143 I CA 1.039 62.334 61.300 -0.009 0.000 2.446 143 I CB -1.541 36.452 38.000 -0.012 0.000 3.098 143 I HN 0.338 nan 8.210 nan 0.000 0.277 144 E N 0.652 120.794 120.200 -0.096 0.000 2.338 144 E HA -0.216 4.135 4.350 0.003 0.000 0.197 144 E C 1.287 177.810 176.600 -0.127 0.000 1.007 144 E CA 1.626 57.948 56.400 -0.130 0.000 0.849 144 E CB -0.620 28.973 29.700 -0.179 0.000 0.774 144 E HN 0.826 nan 8.360 nan 0.000 0.506 145 H N 0.749 119.812 119.070 -0.013 0.000 2.495 145 H HA 0.172 4.731 4.556 0.005 0.000 0.287 145 H C 0.919 176.231 175.328 -0.026 0.000 1.033 145 H CA 0.428 56.471 56.048 -0.009 0.000 1.307 145 H CB 0.199 29.969 29.762 0.012 0.000 1.401 145 H HN 0.118 nan 8.280 nan 0.000 0.555 146 L N 1.392 122.647 121.223 0.052 0.000 2.375 146 L HA 0.217 4.558 4.340 0.003 0.000 0.271 146 L C 0.863 177.703 176.870 -0.050 0.000 1.107 146 L CA -0.282 54.530 54.840 -0.047 0.000 0.806 146 L CB 1.471 43.461 42.059 -0.115 0.000 1.146 146 L HN 0.138 nan 8.230 nan 0.000 0.447 147 T N -2.017 112.495 114.554 -0.070 0.000 2.864 147 T HA 0.381 4.733 4.350 0.003 0.000 0.289 147 T C 0.766 175.426 174.700 -0.067 0.000 1.082 147 T CA -0.945 61.124 62.100 -0.051 0.000 1.009 147 T CB 1.633 70.483 68.868 -0.029 0.000 1.234 147 T HN 0.486 nan 8.240 nan 0.000 0.526 148 R N -0.110 120.361 120.500 -0.048 0.000 2.193 148 R HA 0.021 4.362 4.340 0.003 0.000 0.229 148 R C 2.392 178.663 176.300 -0.048 0.000 1.110 148 R CA 1.345 57.416 56.100 -0.048 0.000 0.988 148 R CB -0.709 29.571 30.300 -0.033 0.000 0.871 148 R HN 0.855 nan 8.270 nan 0.000 0.458 149 G N 0.147 108.923 108.800 -0.041 0.000 2.421 149 G HA2 -0.216 3.746 3.960 0.003 0.000 0.217 149 G HA3 -0.216 3.746 3.960 0.003 0.000 0.217 149 G C 1.458 176.332 174.900 -0.044 0.000 1.143 149 G CA 1.158 46.240 45.100 -0.031 0.000 0.784 149 G HN 0.425 nan 8.290 nan 0.000 0.541 150 T N -2.093 112.413 114.554 -0.079 0.000 3.037 150 T HA 0.467 4.819 4.350 0.003 0.000 0.251 150 T C 2.440 176.994 174.700 -0.244 0.000 1.079 150 T CA 1.089 63.106 62.100 -0.138 0.000 1.067 150 T CB 0.272 69.034 68.868 -0.176 0.000 0.948 150 T HN 0.223 nan 8.240 nan 0.000 0.496 151 A N 2.566 125.273 122.820 -0.189 0.000 1.972 151 A HA -0.038 4.284 4.320 0.003 0.000 0.219 151 A C 2.332 179.837 177.584 -0.131 0.000 1.169 151 A CA 1.328 53.255 52.037 -0.183 0.000 0.635 151 A CB -0.560 18.367 19.000 -0.122 0.000 0.810 151 A HN 0.569 nan 8.150 nan 0.000 0.446 152 K N -0.314 120.034 120.400 -0.087 0.000 2.211 152 K HA 0.015 4.336 4.320 0.003 0.000 0.203 152 K C 1.917 178.497 176.600 -0.033 0.000 1.050 152 K CA 0.987 57.245 56.287 -0.049 0.000 0.945 152 K CB -0.207 32.275 32.500 -0.029 0.000 0.732 152 K HN 0.439 nan 8.250 nan 0.000 0.451 153 A N 1.102 123.899 122.820 -0.038 0.000 2.178 153 A HA 0.065 4.387 4.320 0.003 0.000 0.211 153 A C 0.785 178.396 177.584 0.045 0.000 1.157 153 A CA -0.009 52.046 52.037 0.030 0.000 0.780 153 A CB 0.218 19.280 19.000 0.104 0.000 0.828 153 A HN 0.002 nan 8.150 nan 0.000 0.476 154 V N 1.954 121.824 119.914 -0.073 0.000 2.446 154 V HA 0.014 4.136 4.120 0.003 0.000 0.276 154 V C 0.552 176.647 176.094 0.001 0.000 1.030 154 V CA 0.068 62.333 62.300 -0.057 0.000 1.033 154 V CB 0.694 32.403 31.823 -0.190 0.000 0.993 154 V HN 0.404 nan 8.190 nan 0.000 0.477 155 D N 3.359 123.790 120.400 0.052 0.000 2.183 155 D HA 0.060 4.702 4.640 0.003 0.000 0.203 155 D C 0.518 176.827 176.300 0.015 0.000 0.969 155 D CA 1.188 55.210 54.000 0.037 0.000 0.842 155 D CB 0.316 41.149 40.800 0.054 0.000 0.957 155 D HN 0.535 nan 8.370 nan 0.000 0.484 156 M N -0.118 119.490 119.600 0.014 0.000 2.389 156 M HA 0.201 4.682 4.480 0.003 0.000 0.291 156 M C -2.048 174.244 176.300 -0.013 0.000 1.128 156 M CA -0.627 54.669 55.300 -0.007 0.000 0.942 156 M CB 1.924 34.524 32.600 -0.000 0.000 1.783 156 M HN -0.182 nan 8.290 nan 0.000 0.501 157 M N 6.092 125.665 119.600 -0.045 0.000 2.088 157 M HA 0.556 5.037 4.480 0.003 0.000 0.346 157 M C -2.028 174.225 176.300 -0.078 0.000 1.111 157 M CA -0.169 55.097 55.300 -0.057 0.000 1.017 157 M CB 0.522 33.073 32.600 -0.081 0.000 1.568 157 M HN 0.581 nan 8.290 nan 0.000 0.445 158 I N 5.093 125.635 120.570 -0.047 0.000 2.307 158 I HA 0.482 4.654 4.170 0.003 0.000 0.289 158 I C -0.073 176.014 176.117 -0.051 0.000 1.021 158 I CA -0.729 60.541 61.300 -0.051 0.000 1.224 158 I CB 1.246 39.246 38.000 0.000 0.000 1.376 158 I HN 0.875 nan 8.210 nan 0.000 0.470 159 A N 7.311 130.063 122.820 -0.113 0.000 2.279 159 A HA 0.559 4.881 4.320 0.003 0.000 0.306 159 A C -0.267 177.370 177.584 0.089 0.000 1.300 159 A CA -0.399 51.610 52.037 -0.046 0.000 0.925 159 A CB 0.381 19.281 19.000 -0.168 0.000 1.152 159 A HN 0.485 nan 8.150 nan 0.000 0.544 160 V N 5.386 125.351 119.914 0.085 0.000 2.406 160 V HA 0.461 4.583 4.120 0.003 0.000 0.272 160 V C 0.328 176.485 176.094 0.105 0.000 1.043 160 V CA 0.022 62.381 62.300 0.099 0.000 0.915 160 V CB 0.115 31.980 31.823 0.070 0.000 0.988 160 V HN 0.800 nan 8.190 nan 0.000 0.466 161 I N 1.439 122.076 120.570 0.112 0.000 3.239 161 I HA 0.781 4.953 4.170 0.003 0.000 0.314 161 I C -0.551 175.589 176.117 0.037 0.000 1.126 161 I CA -1.094 60.250 61.300 0.072 0.000 0.973 161 I CB 2.532 40.575 38.000 0.071 0.000 1.252 161 I HN 0.408 nan 8.210 nan 0.000 0.463 162 E N 1.809 122.014 120.200 0.007 0.000 2.222 162 E HA 0.380 4.731 4.350 0.003 0.000 0.267 162 E C -2.435 174.143 176.600 -0.037 0.000 0.963 162 E CA -2.077 54.317 56.400 -0.010 0.000 0.837 162 E CB 1.587 31.274 29.700 -0.022 0.000 1.183 162 E HN 0.459 nan 8.360 nan 0.000 0.403 163 P HA 0.033 nan 4.420 nan 0.000 0.235 163 P C -1.555 175.697 177.300 -0.080 0.000 1.765 163 P CA 0.096 63.161 63.100 -0.059 0.000 1.034 163 P CB -0.704 30.975 31.700 -0.035 0.000 1.984 164 N N 0.431 119.071 118.700 -0.101 0.000 2.446 164 N HA 0.092 4.834 4.740 0.003 0.000 0.272 164 N C 0.771 176.198 175.510 -0.139 0.000 1.127 164 N CA -0.900 52.083 53.050 -0.111 0.000 0.896 164 N CB 0.416 38.856 38.487 -0.077 0.000 1.658 164 N HN -0.340 nan 8.380 nan 0.000 0.483 165 L N 0.719 121.840 121.223 -0.171 0.000 2.064 165 L HA -0.232 4.110 4.340 0.003 0.000 0.216 165 L C 1.500 178.312 176.870 -0.096 0.000 1.077 165 L CA 1.678 56.414 54.840 -0.174 0.000 0.766 165 L CB -1.453 40.527 42.059 -0.131 0.000 0.890 165 L HN 0.711 nan 8.230 nan 0.000 0.435 166 N N -0.677 117.982 118.700 -0.068 0.000 2.069 166 N HA -0.176 4.566 4.740 0.003 0.000 0.191 166 N C 2.058 177.548 175.510 -0.033 0.000 1.031 166 N CA 1.726 54.751 53.050 -0.041 0.000 0.852 166 N CB -0.160 38.307 38.487 -0.034 0.000 1.018 166 N HN 0.266 nan 8.380 nan 0.000 0.423 167 S N 0.656 116.331 115.700 -0.041 0.000 2.436 167 S HA 0.128 4.600 4.470 0.003 0.000 0.228 167 S C 2.029 176.614 174.600 -0.026 0.000 1.014 167 S CA 0.076 58.261 58.200 -0.024 0.000 0.950 167 S CB -0.070 63.116 63.200 -0.024 0.000 0.784 167 S HN 0.182 nan 8.310 nan 0.000 0.504 168 I N 1.131 121.659 120.570 -0.069 0.000 2.286 168 I HA -0.158 4.014 4.170 0.003 0.000 0.248 168 I C 2.507 178.605 176.117 -0.031 0.000 1.115 168 I CA 0.960 62.205 61.300 -0.092 0.000 1.392 168 I CB -0.249 37.654 38.000 -0.162 0.000 1.065 168 I HN 0.203 nan 8.210 nan 0.000 0.418 169 K N 0.463 120.854 120.400 -0.015 0.000 2.025 169 K HA -0.102 4.219 4.320 0.003 0.000 0.207 169 K C 2.135 178.756 176.600 0.035 0.000 1.049 169 K CA 1.650 57.946 56.287 0.013 0.000 0.933 169 K CB -0.731 31.773 32.500 0.006 0.000 0.714 169 K HN 0.288 nan 8.250 nan 0.000 0.438 170 T N 0.610 115.183 114.554 0.031 0.000 2.720 170 T HA -0.145 4.207 4.350 0.003 0.000 0.268 170 T C 1.933 176.684 174.700 0.084 0.000 1.037 170 T CA 1.696 63.823 62.100 0.045 0.000 1.144 170 T CB -0.562 68.328 68.868 0.036 0.000 0.864 170 T HN 0.476 nan 8.240 nan 0.000 0.444 171 G N 1.435 110.311 108.800 0.127 0.000 2.421 171 G HA2 -0.133 3.828 3.960 0.003 0.000 0.216 171 G HA3 -0.133 3.828 3.960 0.003 0.000 0.216 171 G C 1.485 176.569 174.900 0.307 0.000 1.171 171 G CA 0.483 45.757 45.100 0.290 0.000 0.775 171 G HN 0.458 nan 8.290 nan 0.000 0.543 172 L N 0.430 121.784 121.223 0.219 0.000 2.127 172 L HA -0.130 4.212 4.340 0.003 0.000 0.211 172 L C 2.647 179.585 176.870 0.114 0.000 1.089 172 L CA 1.318 56.269 54.840 0.185 0.000 0.757 172 L CB -0.387 41.735 42.059 0.105 0.000 0.899 172 L HN 0.268 nan 8.230 nan 0.000 0.434 173 N N 0.660 119.410 118.700 0.083 0.000 2.135 173 N HA -0.119 4.623 4.740 0.003 0.000 0.186 173 N C 1.810 177.341 175.510 0.035 0.000 1.027 173 N CA 1.052 54.131 53.050 0.048 0.000 0.849 173 N CB -0.057 38.451 38.487 0.035 0.000 1.002 173 N HN 0.186 nan 8.380 nan 0.000 0.425 174 I N 0.594 121.188 120.570 0.041 0.000 2.264 174 I HA -0.240 3.931 4.170 0.003 0.000 0.248 174 I C 2.271 178.376 176.117 -0.020 0.000 1.111 174 I CA 1.249 62.554 61.300 0.009 0.000 1.382 174 I CB -0.356 37.650 38.000 0.010 0.000 1.060 174 I HN 0.401 nan 8.210 nan 0.000 0.418 175 E N 1.397 121.590 120.200 -0.011 0.000 2.150 175 E HA -0.269 4.083 4.350 0.003 0.000 0.193 175 E C 2.191 178.782 176.600 -0.016 0.000 0.985 175 E CA 1.143 57.517 56.400 -0.043 0.000 0.814 175 E CB 0.105 29.805 29.700 0.000 0.000 0.752 175 E HN 0.372 nan 8.360 nan 0.000 0.466 176 K N 0.331 120.734 120.400 0.006 0.000 2.021 176 K HA -0.067 4.254 4.320 0.003 0.000 0.205 176 K C 2.263 178.857 176.600 -0.010 0.000 1.047 176 K CA 0.817 57.107 56.287 0.004 0.000 0.943 176 K CB -0.065 32.443 32.500 0.014 0.000 0.725 176 K HN 0.148 nan 8.250 nan 0.000 0.439 177 L N 0.745 121.962 121.223 -0.011 0.000 2.079 177 L HA -0.200 4.142 4.340 0.003 0.000 0.210 177 L C 2.610 179.462 176.870 -0.032 0.000 1.081 177 L CA 1.401 56.230 54.840 -0.019 0.000 0.752 177 L CB -0.524 41.524 42.059 -0.018 0.000 0.896 177 L HN 0.326 nan 8.230 nan 0.000 0.433 178 A N 0.025 122.821 122.820 -0.039 0.000 1.897 178 A HA -0.023 4.298 4.320 0.003 0.000 0.215 178 A C 2.405 179.960 177.584 -0.049 0.000 1.181 178 A CA 1.380 53.384 52.037 -0.054 0.000 0.620 178 A CB -1.062 17.897 19.000 -0.067 0.000 0.821 178 A HN 0.415 nan 8.150 nan 0.000 0.443 179 G N 0.109 108.885 108.800 -0.039 0.000 2.421 179 G HA2 -0.218 3.744 3.960 0.003 0.000 0.216 179 G HA3 -0.218 3.744 3.960 0.003 0.000 0.216 179 G C 0.997 175.881 174.900 -0.027 0.000 1.171 179 G CA 1.203 46.284 45.100 -0.031 0.000 0.775 179 G HN 0.448 nan 8.290 nan 0.000 0.543 180 D N -0.092 120.294 120.400 -0.023 0.000 2.310 180 D HA -0.039 4.603 4.640 0.003 0.000 0.212 180 D C 2.175 178.460 176.300 -0.026 0.000 0.965 180 D CA 0.216 54.204 54.000 -0.020 0.000 0.879 180 D CB -0.009 40.781 40.800 -0.016 0.000 0.921 180 D HN 0.250 nan 8.370 nan 0.000 0.510 181 L N -0.839 120.363 121.223 -0.035 0.000 2.270 181 L HA 0.209 4.550 4.340 0.003 0.000 0.210 181 L C 1.673 178.514 176.870 -0.047 0.000 1.104 181 L CA 1.605 56.419 54.840 -0.043 0.000 0.804 181 L CB 0.101 42.127 42.059 -0.055 0.000 0.937 181 L HN 0.210 nan 8.230 nan 0.000 0.450 182 G N -1.552 107.221 108.800 -0.046 0.000 2.624 182 G HA2 -0.156 3.806 3.960 0.003 0.000 0.190 182 G HA3 -0.156 3.806 3.960 0.003 0.000 0.190 182 G C 0.384 175.254 174.900 -0.050 0.000 1.008 182 G CA -0.078 44.995 45.100 -0.045 0.000 0.731 182 G HN 0.151 nan 8.290 nan 0.000 0.478 183 I N 2.185 122.717 120.570 -0.064 0.000 2.828 183 I HA 0.009 4.181 4.170 0.003 0.000 0.292 183 I C 1.709 177.797 176.117 -0.049 0.000 1.206 183 I CA 0.568 61.828 61.300 -0.067 0.000 1.420 183 I CB 0.826 38.778 38.000 -0.080 0.000 1.368 183 I HN 0.152 nan 8.210 nan 0.000 0.556 184 K N 5.326 125.701 120.400 -0.041 0.000 2.116 184 K HA 0.042 4.364 4.320 0.003 0.000 0.203 184 K C 0.175 176.756 176.600 -0.031 0.000 1.052 184 K CA 0.997 57.266 56.287 -0.030 0.000 0.952 184 K CB 0.092 32.579 32.500 -0.021 0.000 0.729 184 K HN 0.495 nan 8.250 nan 0.000 0.446 185 K N 1.588 121.967 120.400 -0.035 0.000 2.307 185 K HA 0.341 4.662 4.320 0.003 0.000 0.263 185 K C -1.292 175.272 176.600 -0.061 0.000 0.973 185 K CA -0.429 55.835 56.287 -0.038 0.000 0.846 185 K CB 2.511 34.995 32.500 -0.025 0.000 1.100 185 K HN -0.223 nan 8.250 nan 0.000 0.438 186 V N 4.349 124.213 119.914 -0.083 0.000 2.443 186 V HA 0.443 4.565 4.120 0.003 0.000 0.293 186 V C -0.297 175.681 176.094 -0.193 0.000 1.021 186 V CA -0.940 61.271 62.300 -0.148 0.000 0.848 186 V CB 1.402 33.120 31.823 -0.175 0.000 0.998 186 V HN 0.663 nan 8.190 nan 0.000 0.424 187 R N 2.537 122.913 120.500 -0.206 0.000 2.892 187 R HA 0.635 4.976 4.340 0.003 0.000 0.265 187 R C -1.484 174.663 176.300 -0.255 0.000 1.025 187 R CA -0.785 55.217 56.100 -0.164 0.000 0.982 187 R CB 2.246 32.521 30.300 -0.042 0.000 1.185 187 R HN 0.570 nan 8.270 nan 0.000 0.484 188 Y N -0.729 119.583 120.300 0.020 0.000 2.457 188 Y HA 0.511 5.060 4.550 -0.001 0.000 0.333 188 Y C 0.111 176.026 175.900 0.025 0.000 1.119 188 Y CA -0.694 57.419 58.100 0.022 0.000 1.143 188 Y CB 1.909 40.382 38.460 0.022 0.000 1.230 188 Y HN 0.064 nan 8.280 nan 0.000 0.469 189 V N 4.577 124.623 119.914 0.219 0.000 2.509 189 V HA 0.246 4.367 4.120 0.003 0.000 0.289 189 V C -0.902 175.264 176.094 0.119 0.000 1.026 189 V CA -0.813 61.566 62.300 0.132 0.000 0.872 189 V CB 1.198 33.077 31.823 0.093 0.000 1.017 189 V HN 0.489 nan 8.190 nan 0.000 0.436 190 I N 4.093 124.718 120.570 0.091 0.000 2.379 190 I HA 0.273 4.444 4.170 0.003 0.000 0.290 190 I C 0.541 176.696 176.117 0.063 0.000 1.063 190 I CA 0.495 61.832 61.300 0.062 0.000 1.351 190 I CB 0.132 38.154 38.000 0.036 0.000 1.410 190 I HN 0.663 nan 8.210 nan 0.000 0.505 191 N N 5.517 124.255 118.700 0.062 0.000 2.443 191 N HA 0.200 4.941 4.740 0.003 0.000 0.293 191 N C -0.307 175.246 175.510 0.072 0.000 1.159 191 N CA -0.592 52.502 53.050 0.073 0.000 0.904 191 N CB 0.995 39.526 38.487 0.074 0.000 1.214 191 N HN 0.409 nan 8.380 nan 0.000 0.513 192 K N 0.172 120.641 120.400 0.115 0.000 3.096 192 K HA -0.122 4.200 4.320 0.003 0.000 0.266 192 K C -0.925 175.725 176.600 0.083 0.000 1.043 192 K CA 0.030 56.398 56.287 0.134 0.000 0.758 192 K CB -1.570 30.950 32.500 0.033 0.000 1.260 192 K HN 0.240 nan 8.250 nan 0.000 0.481 193 V N 1.522 121.496 119.914 0.100 0.000 2.397 193 V HA 0.044 4.166 4.120 0.003 0.000 0.262 193 V C 1.600 177.756 176.094 0.103 0.000 1.047 193 V CA 0.185 62.527 62.300 0.070 0.000 1.003 193 V CB 0.878 32.737 31.823 0.059 0.000 1.037 193 V HN 0.315 nan 8.190 nan 0.000 0.480 194 R N 3.111 123.655 120.500 0.072 0.000 2.140 194 R HA 0.135 4.476 4.340 0.003 0.000 0.213 194 R C 0.682 177.025 176.300 0.071 0.000 1.059 194 R CA 0.639 56.798 56.100 0.099 0.000 1.000 194 R CB 0.202 30.529 30.300 0.045 0.000 0.910 194 R HN 0.879 nan 8.270 nan 0.000 0.455 195 N N -0.758 117.967 118.700 0.042 0.000 2.571 195 N HA 0.159 4.900 4.740 0.003 0.000 0.273 195 N C 0.512 176.038 175.510 0.027 0.000 1.340 195 N CA -0.574 52.497 53.050 0.034 0.000 0.789 195 N CB 1.515 40.015 38.487 0.023 0.000 1.514 195 N HN -0.224 nan 8.380 nan 0.000 0.499 196 I N 0.241 120.826 120.570 0.025 0.000 2.394 196 I HA -0.205 3.966 4.170 0.003 0.000 0.251 196 I C 2.632 178.758 176.117 0.016 0.000 1.136 196 I CA 1.142 62.455 61.300 0.021 0.000 1.425 196 I CB -0.231 37.781 38.000 0.020 0.000 1.079 196 I HN 0.662 nan 8.210 nan 0.000 0.425 197 K N 1.418 121.825 120.400 0.012 0.000 2.097 197 K HA -0.215 4.106 4.320 0.003 0.000 0.206 197 K C 1.869 178.472 176.600 0.004 0.000 1.049 197 K CA 1.565 57.857 56.287 0.008 0.000 0.933 197 K CB 0.034 32.537 32.500 0.005 0.000 0.717 197 K HN 0.347 nan 8.250 nan 0.000 0.442 198 E N 0.232 120.432 120.200 0.000 0.000 2.150 198 E HA -0.160 4.191 4.350 0.003 0.000 0.193 198 E C 1.834 178.431 176.600 -0.004 0.000 0.985 198 E CA 1.077 57.471 56.400 -0.009 0.000 0.814 198 E CB 0.129 29.823 29.700 -0.010 0.000 0.752 198 E HN 0.406 nan 8.360 nan 0.000 0.466 199 E N 0.950 121.155 120.200 0.008 0.000 2.047 199 E HA -0.172 4.179 4.350 0.003 0.000 0.191 199 E C 1.941 178.549 176.600 0.013 0.000 0.987 199 E CA 0.901 57.309 56.400 0.012 0.000 0.799 199 E CB 0.000 29.711 29.700 0.019 0.000 0.752 199 E HN 0.139 nan 8.360 nan 0.000 0.449 200 K N 0.593 121.003 120.400 0.016 0.000 2.097 200 K HA -0.158 4.164 4.320 0.003 0.000 0.206 200 K C 2.189 178.810 176.600 0.035 0.000 1.049 200 K CA 0.760 57.060 56.287 0.022 0.000 0.933 200 K CB -0.157 32.355 32.500 0.020 0.000 0.717 200 K HN 0.037 nan 8.250 nan 0.000 0.442 201 L N 1.259 122.498 121.223 0.026 0.000 2.131 201 L HA -0.142 4.200 4.340 0.003 0.000 0.210 201 L C 1.814 178.711 176.870 0.046 0.000 1.092 201 L CA 1.442 56.302 54.840 0.035 0.000 0.759 201 L CB -0.174 41.864 42.059 -0.034 0.000 0.903 201 L HN 0.093 nan 8.230 nan 0.000 0.435 202 I N -0.201 120.373 120.570 0.008 0.000 2.193 202 I HA -0.212 3.959 4.170 0.003 0.000 0.240 202 I C 2.158 178.288 176.117 0.022 0.000 1.084 202 I CA 1.192 62.487 61.300 -0.008 0.000 1.365 202 I CB -1.156 36.831 38.000 -0.021 0.000 1.064 202 I HN 0.286 nan 8.210 nan 0.000 0.410 203 K N 0.653 121.068 120.400 0.025 0.000 2.574 203 K HA -0.162 4.160 4.320 0.003 0.000 0.193 203 K C 1.860 178.477 176.600 0.028 0.000 1.035 203 K CA 0.554 56.855 56.287 0.022 0.000 0.982 203 K CB 0.081 32.593 32.500 0.018 0.000 0.795 203 K HN 0.294 nan 8.250 nan 0.000 0.491 204 K N -0.061 120.380 120.400 0.069 0.000 2.262 204 K HA -0.010 4.311 4.320 0.003 0.000 0.200 204 K C 0.964 177.551 176.600 -0.022 0.000 1.058 204 K CA 0.636 56.953 56.287 0.050 0.000 0.974 204 K CB 0.287 32.863 32.500 0.128 0.000 0.910 204 K HN 0.127 nan 8.250 nan 0.000 0.484 205 H N -0.338 118.700 119.070 -0.053 0.000 2.586 205 H HA 0.355 4.911 4.556 -0.000 0.000 0.273 205 H C -0.676 174.597 175.328 -0.092 0.000 0.997 205 H CA 0.159 56.168 56.048 -0.066 0.000 1.177 205 H CB 0.519 30.235 29.762 -0.077 0.000 1.471 205 H HN -0.026 nan 8.280 nan 0.000 0.538 206 L N 1.861 123.090 121.223 0.009 0.000 2.455 206 L HA 0.388 4.730 4.340 0.003 0.000 0.264 206 L C -2.490 174.376 176.870 -0.007 0.000 0.968 206 L CA -2.221 52.591 54.840 -0.046 0.000 0.827 206 L CB 2.968 44.926 42.059 -0.169 0.000 1.317 206 L HN -0.076 nan 8.230 nan 0.000 0.407 207 P HA 0.043 nan 4.420 nan 0.000 0.275 207 P C 0.125 177.449 177.300 0.040 0.000 1.227 207 P CA -0.182 62.935 63.100 0.028 0.000 0.781 207 P CB 1.338 33.061 31.700 0.037 0.000 0.906 208 E N 1.806 122.024 120.200 0.031 0.000 2.209 208 E HA -0.254 4.098 4.350 0.003 0.000 0.196 208 E C 0.948 177.575 176.600 0.044 0.000 0.993 208 E CA 1.811 58.232 56.400 0.035 0.000 0.819 208 E CB -0.069 29.646 29.700 0.025 0.000 0.745 208 E HN 0.548 nan 8.360 nan 0.000 0.477 209 D N -0.210 120.216 120.400 0.044 0.000 2.224 209 D HA -0.143 4.499 4.640 0.003 0.000 0.205 209 D C 1.507 177.845 176.300 0.063 0.000 0.965 209 D CA 0.867 54.893 54.000 0.044 0.000 0.852 209 D CB -0.058 40.762 40.800 0.034 0.000 0.947 209 D HN 0.084 nan 8.370 nan 0.000 0.494 210 K N -0.296 120.162 120.400 0.097 0.000 2.361 210 K HA 0.205 4.527 4.320 0.003 0.000 0.196 210 K C 0.277 177.002 176.600 0.208 0.000 1.039 210 K CA 0.040 56.421 56.287 0.157 0.000 1.001 210 K CB 0.503 33.153 32.500 0.250 0.000 0.795 210 K HN 0.250 nan 8.250 nan 0.000 0.495 211 I N 2.271 122.935 120.570 0.156 0.000 2.337 211 I HA -0.040 4.131 4.170 0.003 0.000 0.291 211 I C 0.971 177.148 176.117 0.100 0.000 1.046 211 I CA -0.255 61.134 61.300 0.148 0.000 1.324 211 I CB 1.094 39.148 38.000 0.091 0.000 1.409 211 I HN 0.001 nan 8.210 nan 0.000 0.494 212 L N 6.433 127.717 121.223 0.101 0.000 2.179 212 L HA 0.341 4.682 4.340 0.003 0.000 0.208 212 L C 0.843 177.750 176.870 0.061 0.000 1.096 212 L CA 1.140 56.020 54.840 0.065 0.000 0.779 212 L CB -0.153 41.939 42.059 0.057 0.000 0.922 212 L HN 0.771 nan 8.230 nan 0.000 0.443 213 G N -1.784 107.058 108.800 0.071 0.000 2.322 213 G HA2 0.333 4.295 3.960 0.003 0.000 0.295 213 G HA3 0.333 4.295 3.960 0.003 0.000 0.295 213 G C -1.758 173.180 174.900 0.064 0.000 1.369 213 G CA -0.634 44.502 45.100 0.061 0.000 0.821 213 G HN -0.068 nan 8.290 nan 0.000 0.536 214 I N 0.122 120.726 120.570 0.056 0.000 2.608 214 I HA 0.526 4.698 4.170 0.003 0.000 0.295 214 I C -0.588 175.565 176.117 0.059 0.000 1.049 214 I CA -0.941 60.392 61.300 0.056 0.000 1.063 214 I CB 2.381 40.410 38.000 0.048 0.000 1.248 214 I HN 0.276 nan 8.210 nan 0.000 0.424 215 I N 7.224 127.835 120.570 0.067 0.000 2.420 215 I HA 0.305 4.476 4.170 0.003 0.000 0.282 215 I C -2.277 173.895 176.117 0.093 0.000 1.019 215 I CA -1.933 59.412 61.300 0.075 0.000 1.130 215 I CB 1.807 39.855 38.000 0.079 0.000 1.262 215 I HN 0.205 nan 8.210 nan 0.000 0.454 216 P HA -0.056 nan 4.420 nan 0.000 0.271 216 P C -1.024 176.370 177.300 0.157 0.000 1.218 216 P CA -0.017 63.151 63.100 0.114 0.000 0.780 216 P CB 0.769 32.520 31.700 0.086 0.000 0.901 217 Y N 3.076 123.409 120.300 0.055 0.000 2.346 217 Y HA 0.215 4.767 4.550 0.003 0.000 0.330 217 Y C -0.298 175.655 175.900 0.087 0.000 1.178 217 Y CA 0.069 58.205 58.100 0.060 0.000 1.331 217 Y CB 0.310 38.796 38.460 0.042 0.000 1.253 217 Y HN 0.299 nan 8.280 nan 0.000 0.529 218 N N 4.589 122.891 118.700 -0.663 0.000 2.540 218 N HA 0.121 4.862 4.740 0.003 0.000 0.275 218 N C 0.092 175.152 175.510 -0.750 0.000 1.053 218 N CA -0.612 52.177 53.050 -0.436 0.000 0.876 218 N CB 1.189 39.684 38.487 0.014 0.000 1.284 218 N HN 0.663 nan 8.380 nan 0.000 0.518 219 E N 2.511 122.327 120.200 -0.640 0.000 2.358 219 E HA -0.084 4.268 4.350 0.003 0.000 0.195 219 E C 0.728 177.157 176.600 -0.286 0.000 1.010 219 E CA 0.826 56.989 56.400 -0.395 0.000 0.856 219 E CB 0.015 29.643 29.700 -0.119 0.000 0.795 219 E HN 0.697 nan 8.360 nan 0.000 0.504 220 L N -4.186 116.801 121.223 -0.394 0.000 3.229 220 L HA 0.528 4.869 4.340 0.003 0.000 0.286 220 L C 0.139 176.541 176.870 -0.781 0.000 1.239 220 L CA -0.399 54.110 54.840 -0.551 0.000 1.035 220 L CB 0.089 41.750 42.059 -0.662 0.000 1.408 220 L HN -0.242 nan 8.230 nan 0.000 0.593 221 F N -0.328 119.538 119.950 -0.141 0.000 2.899 221 F HA 0.424 4.952 4.527 0.002 0.000 0.337 221 F C 1.122 176.853 175.800 -0.115 0.000 1.129 221 F CA -0.259 57.672 58.000 -0.116 0.000 1.128 221 F CB 0.782 39.720 39.000 -0.103 0.000 1.154 221 F HN -0.037 nan 8.300 nan 0.000 0.531 222 I N -1.367 119.196 120.570 -0.011 0.000 4.706 222 I HA 0.170 4.342 4.170 0.003 0.000 0.321 222 I C 0.984 177.085 176.117 -0.026 0.000 1.249 222 I CA 0.421 61.711 61.300 -0.017 0.000 1.321 222 I CB -0.136 37.839 38.000 -0.042 0.000 1.342 222 I HN -0.031 nan 8.210 nan 0.000 0.463 223 E N 0.812 120.979 120.200 -0.055 0.000 3.232 223 E HA 0.571 4.923 4.350 0.003 0.000 0.248 223 E C 0.113 176.680 176.600 -0.055 0.000 1.048 223 E CA -0.780 55.596 56.400 -0.040 0.000 1.204 223 E CB 1.262 30.943 29.700 -0.032 0.000 1.535 223 E HN -0.114 nan 8.360 nan 0.000 0.567 224 L N -0.665 120.528 121.223 -0.049 0.000 7.540 224 L HA -0.323 4.019 4.340 0.003 0.000 0.063 224 L C 0.702 177.544 176.870 -0.047 0.000 1.331 224 L CA 1.054 55.862 54.840 -0.053 0.000 1.527 224 L CB -1.054 40.959 42.059 -0.076 0.000 2.835 224 L HN 0.747 nan 8.230 nan 0.000 1.154 225 S N -1.008 114.662 115.700 -0.049 0.000 2.561 225 S HA 0.519 4.991 4.470 0.003 0.000 0.245 225 S C 0.183 174.753 174.600 -0.050 0.000 1.001 225 S CA -0.469 57.704 58.200 -0.045 0.000 1.002 225 S CB 0.181 63.358 63.200 -0.038 0.000 0.805 225 S HN 0.383 nan 8.310 nan 0.000 0.458 226 L N 0.677 121.869 121.223 -0.052 0.000 2.910 226 L HA 0.556 4.898 4.340 0.003 0.000 0.252 226 L C 0.071 176.914 176.870 -0.044 0.000 1.195 226 L CA 0.199 55.013 54.840 -0.043 0.000 1.003 226 L CB 0.163 42.205 42.059 -0.028 0.000 1.328 226 L HN 0.106 nan 8.230 nan 0.000 0.540 227 K N -0.199 120.165 120.400 -0.060 0.000 2.324 227 K HA 0.769 5.090 4.320 0.003 0.000 0.253 227 K C 0.533 177.071 176.600 -0.104 0.000 0.932 227 K CA 0.161 56.407 56.287 -0.067 0.000 0.799 227 K CB 1.670 34.148 32.500 -0.036 0.000 1.154 227 K HN 0.046 nan 8.250 nan 0.000 0.425 228 G N 3.109 111.819 108.800 -0.150 0.000 2.992 228 G HA2 -0.276 3.686 3.960 0.003 0.000 0.229 228 G HA3 -0.276 3.686 3.960 0.003 0.000 0.229 228 G C 0.824 175.519 174.900 -0.342 0.000 1.969 228 G CA 0.298 45.291 45.100 -0.178 0.000 1.603 228 G HN 0.605 nan 8.290 nan 0.000 0.573 229 E N 0.842 120.828 120.200 -0.357 0.000 2.112 229 E HA 0.039 4.390 4.350 0.003 0.000 0.190 229 E C 0.134 176.194 176.600 -0.900 0.000 0.979 229 E CA 0.733 56.765 56.400 -0.613 0.000 0.814 229 E CB 0.035 29.577 29.700 -0.262 0.000 0.762 229 E HN 0.384 nan 8.360 nan 0.000 0.460 230 E N 0.848 120.770 120.200 -0.462 0.000 1.963 230 E HA 0.160 4.511 4.350 0.003 0.000 0.274 230 E C 0.263 176.666 176.600 -0.328 0.000 1.061 230 E CA 0.138 56.338 56.400 -0.333 0.000 0.847 230 E CB 1.194 30.806 29.700 -0.147 0.000 1.083 230 E HN 0.411 nan 8.360 nan 0.000 0.402 231 I N 0.290 120.601 120.570 -0.433 0.000 4.962 231 I HA -0.051 4.121 4.170 0.003 0.000 0.402 231 I C 0.486 176.429 176.117 -0.291 0.000 0.942 231 I CA -0.067 61.038 61.300 -0.326 0.000 1.538 231 I CB 0.145 37.997 38.000 -0.248 0.000 2.659 231 I HN 0.275 nan 8.210 nan 0.000 0.824 232 W N 2.493 123.731 121.300 -0.103 0.000 2.364 232 W HA -0.084 4.578 4.660 0.003 0.000 0.281 232 W C 0.627 176.988 176.519 -0.263 0.000 1.219 232 W CA 0.543 57.844 57.345 -0.073 0.000 1.220 232 W CB -0.970 28.478 29.460 -0.020 0.000 1.127 232 W HN 0.270 nan 8.180 nan 0.000 0.556 233 Q N 0.280 119.981 119.800 -0.164 0.000 2.259 233 Q HA 0.120 4.461 4.340 0.003 0.000 0.249 233 Q C 0.605 176.148 176.000 -0.761 0.000 0.914 233 Q CA -0.072 55.549 55.803 -0.304 0.000 0.904 233 Q CB 0.909 29.555 28.738 -0.154 0.000 1.213 233 Q HN -0.049 nan 8.270 nan 0.000 0.428 234 S N 0.904 116.210 115.700 -0.657 0.000 3.024 234 S HA 0.115 4.587 4.470 0.003 0.000 0.316 234 S C 0.100 174.486 174.600 -0.355 0.000 1.197 234 S CA -0.352 57.466 58.200 -0.637 0.000 1.097 234 S CB -0.113 63.045 63.200 -0.070 0.000 1.471 234 S HN 0.583 nan 8.310 nan 0.000 0.543 235 T N 2.977 117.270 114.554 -0.434 0.000 3.507 235 T HA 0.148 4.499 4.350 0.003 0.000 0.197 235 T C 0.732 175.200 174.700 -0.386 0.000 0.847 235 T CA -0.013 61.878 62.100 -0.347 0.000 1.531 235 T CB -0.562 68.082 68.868 -0.373 0.000 1.834 235 T HN 0.885 nan 8.240 nan 0.000 0.433 236 N N 2.858 121.201 118.700 -0.595 0.000 2.374 236 N HA 0.031 4.773 4.740 0.003 0.000 0.241 236 N C -2.333 173.057 175.510 -0.201 0.000 1.262 236 N CA -1.026 51.649 53.050 -0.624 0.000 0.880 236 N CB 0.579 38.604 38.487 -0.770 0.000 1.105 236 N HN 0.036 nan 8.380 nan 0.000 0.438 237 P HA -0.175 nan 4.420 nan 0.000 0.218 237 P C 1.153 178.471 177.300 0.030 0.000 1.148 237 P CA 1.430 64.518 63.100 -0.020 0.000 0.822 237 P CB -0.035 31.660 31.700 -0.008 0.000 0.784 238 A N -1.359 121.478 122.820 0.027 0.000 2.024 238 A HA -0.227 4.095 4.320 0.003 0.000 0.220 238 A C 2.027 179.677 177.584 0.110 0.000 1.164 238 A CA 1.361 53.436 52.037 0.065 0.000 0.643 238 A CB -1.766 17.270 19.000 0.061 0.000 0.806 238 A HN 0.160 nan 8.150 nan 0.000 0.451 239 F N 0.453 120.383 119.950 -0.034 0.000 2.128 239 F HA -0.106 4.423 4.527 0.003 0.000 0.295 239 F C 2.258 178.085 175.800 0.046 0.000 1.100 239 F CA 1.821 59.826 58.000 0.007 0.000 1.260 239 F CB -0.290 38.676 39.000 -0.057 0.000 1.009 239 F HN 0.025 nan 8.300 nan 0.000 0.476 240 V N 0.767 120.725 119.914 0.073 0.000 2.343 240 V HA -0.331 3.790 4.120 0.003 0.000 0.247 240 V C 1.889 177.982 176.094 -0.002 0.000 1.051 240 V CA 2.282 64.572 62.300 -0.017 0.000 1.036 240 V CB -1.007 30.832 31.823 0.027 0.000 0.654 240 V HN 0.326 nan 8.190 nan 0.000 0.451 241 N N -0.023 118.691 118.700 0.023 0.000 2.244 241 N HA -0.068 4.673 4.740 0.003 0.000 0.183 241 N C 1.720 177.251 175.510 0.036 0.000 1.016 241 N CA 0.868 53.939 53.050 0.036 0.000 0.866 241 N CB -0.302 38.212 38.487 0.043 0.000 0.980 241 N HN 0.385 nan 8.380 nan 0.000 0.430 242 L N -0.111 121.120 121.223 0.013 0.000 2.017 242 L HA -0.227 4.114 4.340 0.003 0.000 0.208 242 L C 1.845 178.715 176.870 -0.001 0.000 1.073 242 L CA 1.567 56.404 54.840 -0.005 0.000 0.745 242 L CB -0.203 41.826 42.059 -0.051 0.000 0.894 242 L HN 0.272 nan 8.230 nan 0.000 0.432 243 H N -0.151 118.814 119.070 -0.174 0.000 2.321 243 H HA -0.185 4.373 4.556 0.003 0.000 0.300 243 H C 1.954 177.306 175.328 0.039 0.000 1.087 243 H CA 1.852 57.852 56.048 -0.080 0.000 1.319 243 H CB -0.158 29.502 29.762 -0.170 0.000 1.379 243 H HN 0.361 nan 8.280 nan 0.000 0.501 244 D N 0.119 120.596 120.400 0.129 0.000 2.123 244 D HA -0.136 4.505 4.640 0.003 0.000 0.196 244 D C 2.287 178.625 176.300 0.063 0.000 0.992 244 D CA 0.987 55.035 54.000 0.080 0.000 0.833 244 D CB -0.347 40.486 40.800 0.055 0.000 0.954 244 D HN 0.389 nan 8.370 nan 0.000 0.455 245 I N 0.079 120.691 120.570 0.070 0.000 2.286 245 I HA -0.293 3.879 4.170 0.003 0.000 0.248 245 I C 2.349 178.516 176.117 0.083 0.000 1.115 245 I CA 0.855 62.194 61.300 0.066 0.000 1.392 245 I CB -0.224 37.816 38.000 0.067 0.000 1.065 245 I HN -0.012 nan 8.210 nan 0.000 0.418 246 Y N 1.873 122.149 120.300 -0.040 0.000 2.163 246 Y HA -0.260 4.291 4.550 0.002 0.000 0.288 246 Y C 2.649 178.537 175.900 -0.021 0.000 1.136 246 Y CA 1.497 59.566 58.100 -0.052 0.000 1.147 246 Y CB -0.353 38.028 38.460 -0.132 0.000 0.987 246 Y HN 0.134 nan 8.280 nan 0.000 0.509 247 Q N 0.593 120.309 119.800 -0.139 0.000 2.084 247 Q HA -0.169 4.172 4.340 0.003 0.000 0.202 247 Q C 2.101 178.012 176.000 -0.149 0.000 0.978 247 Q CA 1.438 57.121 55.803 -0.200 0.000 0.844 247 Q CB -0.286 28.424 28.738 -0.048 0.000 0.898 247 Q HN 0.432 nan 8.270 nan 0.000 0.426 248 K N 0.735 121.093 120.400 -0.070 0.000 2.057 248 K HA -0.130 4.191 4.320 0.003 0.000 0.207 248 K C 2.177 178.740 176.600 -0.061 0.000 1.049 248 K CA 0.577 56.839 56.287 -0.042 0.000 0.931 248 K CB -0.677 31.820 32.500 -0.003 0.000 0.714 248 K HN 0.167 nan 8.250 nan 0.000 0.440 249 L N 1.727 122.905 121.223 -0.075 0.000 1.994 249 L HA -0.151 4.190 4.340 0.003 0.000 0.208 249 L C 2.176 178.980 176.870 -0.109 0.000 1.071 249 L CA 1.759 56.559 54.840 -0.066 0.000 0.745 249 L CB -0.406 41.640 42.059 -0.022 0.000 0.892 249 L HN -0.005 nan 8.230 nan 0.000 0.431 250 R N -0.342 120.016 120.500 -0.237 0.000 2.105 250 R HA -0.127 4.214 4.340 0.003 0.000 0.239 250 R C 2.212 178.443 176.300 -0.115 0.000 1.135 250 R CA 1.515 57.489 56.100 -0.211 0.000 0.967 250 R CB -1.427 28.648 30.300 -0.373 0.000 0.861 250 R HN 0.400 nan 8.270 nan 0.000 0.442 251 L N 1.678 122.838 121.223 -0.106 0.000 2.056 251 L HA -0.099 4.243 4.340 0.003 0.000 0.207 251 L C 2.087 178.934 176.870 -0.038 0.000 1.078 251 L CA 1.784 56.587 54.840 -0.061 0.000 0.749 251 L CB -0.362 41.666 42.059 -0.051 0.000 0.901 251 L HN 0.052 nan 8.230 nan 0.000 0.433 252 E N -0.697 119.481 120.200 -0.036 0.000 2.051 252 E HA -0.152 4.200 4.350 0.003 0.000 0.192 252 E C 2.049 178.641 176.600 -0.013 0.000 0.991 252 E CA 1.730 58.119 56.400 -0.019 0.000 0.799 252 E CB -0.252 29.439 29.700 -0.016 0.000 0.748 252 E HN 0.422 nan 8.360 nan 0.000 0.449 253 V N -0.255 119.651 119.914 -0.013 0.000 2.365 253 V HA 0.148 4.269 4.120 0.003 0.000 0.232 253 V C 1.382 177.479 176.094 0.003 0.000 1.065 253 V CA 0.932 63.234 62.300 0.003 0.000 1.054 253 V CB -1.048 30.786 31.823 0.018 0.000 0.685 253 V HN 0.494 nan 8.190 nan 0.000 0.480 254 G N 0.000 108.801 108.800 0.002 0.000 5.446 254 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 254 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 254 G CA 0.000 45.101 45.100 0.001 0.000 0.502 254 G HN 0.000 nan 8.290 nan 0.000 0.925