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 3mls_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGE VKQPGQSLKI ScKSSGYNFL DSWIGWVRQI PGKGLEWIGI DATA SEQUENCE IPDDSDAHYS PSFEGQVTMS VDKSISTAYL QLQASDTGKY FcTRLYLFEF DATA SEQUENCE DLWGQGTMIL VSSGTTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.648 176.600 0.080 0.000 1.382 1 E CA 0.000 56.431 56.400 0.052 0.000 0.976 1 E CB 0.000 29.725 29.700 0.042 0.000 0.812 2 V N 2.212 122.183 119.914 0.095 0.000 2.446 2 V HA 0.287 4.407 4.120 0.000 0.000 0.276 2 V C 0.083 176.253 176.094 0.125 0.000 1.030 2 V CA 1.159 63.548 62.300 0.148 0.000 1.033 2 V CB -0.446 31.434 31.823 0.096 0.000 0.993 2 V HN 0.606 nan 8.190 nan 0.000 0.477 3 Q N 5.135 125.032 119.800 0.162 0.000 2.647 3 Q HA 0.629 4.969 4.340 0.000 0.000 0.283 3 Q C -2.068 174.006 176.000 0.125 0.000 0.943 3 Q CA -1.059 54.817 55.803 0.122 0.000 0.813 3 Q CB 1.959 30.745 28.738 0.081 0.000 1.477 3 Q HN 0.471 nan 8.270 nan 0.000 0.393 4 L N 1.833 123.117 121.223 0.102 0.000 2.342 4 L HA 0.618 4.958 4.340 0.000 0.000 0.276 4 L C -0.955 175.944 176.870 0.048 0.000 0.997 4 L CA -1.133 53.746 54.840 0.066 0.000 0.838 4 L CB 1.945 44.037 42.059 0.055 0.000 1.224 4 L HN 0.472 nan 8.230 nan 0.000 0.416 5 V N 3.225 123.149 119.914 0.017 0.000 2.398 5 V HA 0.338 4.458 4.120 0.000 0.000 0.286 5 V C 0.083 176.184 176.094 0.011 0.000 1.026 5 V CA -0.582 61.730 62.300 0.020 0.000 0.868 5 V CB 1.803 33.631 31.823 0.007 0.000 0.982 5 V HN 0.703 nan 8.190 nan 0.000 0.443 6 E N 2.108 122.330 120.200 0.037 0.000 2.222 6 E HA 0.492 4.842 4.350 0.000 0.000 0.267 6 E C -0.143 176.490 176.600 0.055 0.000 0.963 6 E CA -0.571 55.861 56.400 0.053 0.000 0.837 6 E CB 1.803 31.551 29.700 0.081 0.000 1.183 6 E HN 0.779 nan 8.360 nan 0.000 0.403 7 S N 0.273 116.015 115.700 0.071 0.000 2.580 7 S HA 0.231 4.701 4.470 0.000 0.000 0.266 7 S C 0.618 175.253 174.600 0.058 0.000 1.354 7 S CA -0.616 57.622 58.200 0.063 0.000 1.008 7 S CB 0.680 63.928 63.200 0.080 0.000 0.898 7 S HN 0.600 nan 8.310 nan 0.000 0.555 8 G N -0.242 108.586 108.800 0.046 0.000 2.503 8 G HA2 0.507 4.468 3.960 0.000 0.000 0.257 8 G HA3 0.507 4.468 3.960 0.000 0.000 0.257 8 G C 0.493 175.419 174.900 0.044 0.000 1.214 8 G CA -0.475 44.650 45.100 0.040 0.000 0.839 8 G HN 1.014 nan 8.290 nan 0.000 0.559 9 G N -0.228 108.598 108.800 0.042 0.000 2.559 9 G HA2 0.448 4.408 3.960 0.000 0.000 0.235 9 G HA3 0.448 4.408 3.960 0.000 0.000 0.235 9 G C -0.187 174.743 174.900 0.050 0.000 1.266 9 G CA -0.119 45.011 45.100 0.051 0.000 0.847 9 G HN 0.623 nan 8.290 nan 0.000 0.583 10 E N -0.882 119.354 120.200 0.061 0.000 2.413 10 E HA 0.430 4.780 4.350 0.000 0.000 0.277 10 E C -1.452 175.199 176.600 0.084 0.000 0.958 10 E CA -0.878 55.558 56.400 0.061 0.000 0.779 10 E CB 2.682 32.409 29.700 0.044 0.000 1.278 10 E HN 0.235 nan 8.360 nan 0.000 0.456 11 V N 2.620 122.592 119.914 0.097 0.000 2.378 11 V HA 0.327 4.447 4.120 0.000 0.000 0.288 11 V C -0.404 175.747 176.094 0.095 0.000 1.016 11 V CA -0.714 61.665 62.300 0.131 0.000 0.840 11 V CB 1.113 33.060 31.823 0.207 0.000 0.994 11 V HN 0.460 nan 8.190 nan 0.000 0.431 12 K N 3.608 124.053 120.400 0.075 0.000 2.221 12 K HA 0.629 4.949 4.320 0.000 0.000 0.243 12 K C -0.556 176.066 176.600 0.036 0.000 0.968 12 K CA -0.750 55.565 56.287 0.046 0.000 0.846 12 K CB 2.310 34.826 32.500 0.027 0.000 1.141 12 K HN 0.602 nan 8.250 nan 0.000 0.434 13 Q N 1.024 120.836 119.800 0.020 0.000 2.205 13 Q HA 0.354 4.694 4.340 0.000 0.000 0.249 13 Q C -2.282 173.719 176.000 0.001 0.000 0.948 13 Q CA -1.959 53.848 55.803 0.006 0.000 0.895 13 Q CB 0.849 29.588 28.738 0.001 0.000 1.249 13 Q HN 0.165 nan 8.270 nan 0.000 0.458 14 P HA -0.021 nan 4.420 nan 0.000 0.264 14 P C 0.307 177.602 177.300 -0.009 0.000 1.193 14 P CA 1.017 64.112 63.100 -0.007 0.000 0.763 14 P CB 0.451 32.143 31.700 -0.012 0.000 0.810 15 G N 1.634 110.429 108.800 -0.009 0.000 2.213 15 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 15 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 15 G C 0.112 175.004 174.900 -0.013 0.000 0.991 15 G CA -0.391 44.702 45.100 -0.012 0.000 0.629 15 G HN 0.559 nan 8.290 nan 0.000 0.517 16 Q N 1.106 120.900 119.800 -0.010 0.000 2.306 16 Q HA 0.535 4.875 4.340 0.000 0.000 0.241 16 Q C 0.774 176.762 176.000 -0.019 0.000 0.948 16 Q CA 0.297 56.093 55.803 -0.012 0.000 0.886 16 Q CB 1.248 29.983 28.738 -0.006 0.000 1.227 16 Q HN 0.637 nan 8.270 nan 0.000 0.457 17 S N 1.134 116.820 115.700 -0.024 0.000 2.617 17 S HA 0.620 5.090 4.470 0.000 0.000 0.269 17 S C -0.643 173.935 174.600 -0.038 0.000 1.292 17 S CA -0.784 57.395 58.200 -0.034 0.000 1.010 17 S CB 0.942 64.120 63.200 -0.037 0.000 0.944 17 S HN 0.449 nan 8.310 nan 0.000 0.536 18 L N 0.491 121.682 121.223 -0.054 0.000 2.466 18 L HA 0.689 5.029 4.340 0.000 0.000 0.258 18 L C -1.152 175.670 176.870 -0.080 0.000 0.973 18 L CA -0.404 54.398 54.840 -0.063 0.000 0.826 18 L CB 2.111 44.122 42.059 -0.079 0.000 1.372 18 L HN 0.961 nan 8.230 nan 0.000 0.409 19 K N 5.577 125.941 120.400 -0.061 0.000 2.565 19 K HA 0.620 4.940 4.320 0.000 0.000 0.249 19 K C -1.602 175.002 176.600 0.008 0.000 0.958 19 K CA -0.560 55.700 56.287 -0.045 0.000 0.806 19 K CB 1.421 33.892 32.500 -0.049 0.000 1.194 19 K HN 0.741 nan 8.250 nan 0.000 0.434 20 I N 0.220 120.795 120.570 0.008 0.000 2.693 20 I HA 0.609 4.779 4.170 0.000 0.000 0.303 20 I C -0.358 175.880 176.117 0.201 0.000 1.025 20 I CA -0.720 60.622 61.300 0.071 0.000 1.086 20 I CB 2.157 40.161 38.000 0.007 0.000 1.268 20 I HN 0.573 nan 8.210 nan 0.000 0.440 21 S N 3.205 119.032 115.700 0.210 0.000 2.634 21 S HA 0.714 5.184 4.470 0.000 0.000 0.296 21 S C -0.989 173.683 174.600 0.120 0.000 1.104 21 S CA -0.749 57.525 58.200 0.123 0.000 0.920 21 S CB 1.771 64.975 63.200 0.005 0.000 1.111 21 S HN 0.938 nan 8.310 nan 0.000 0.493 22 c N 1.897 120.494 118.600 -0.004 0.000 2.442 22 c HA 0.727 5.297 4.570 0.000 0.000 0.335 22 c C -0.720 173.273 174.090 -0.162 0.000 1.134 22 c CA -0.518 55.785 56.329 -0.044 0.000 1.344 22 c CB 0.183 42.641 42.510 -0.087 0.000 1.956 22 c HN 1.042 nan 8.230 nan 0.000 0.438 23 K N 3.690 124.002 120.400 -0.146 0.000 2.248 23 K HA 0.529 4.849 4.320 0.000 0.000 0.281 23 K C 0.097 176.585 176.600 -0.186 0.000 1.054 23 K CA 0.295 56.456 56.287 -0.210 0.000 0.903 23 K CB 1.076 33.489 32.500 -0.145 0.000 1.077 23 K HN 0.715 nan 8.250 nan 0.000 0.474 24 S N 2.904 118.413 115.700 -0.317 0.000 2.610 24 S HA 0.598 5.068 4.470 0.000 0.000 0.273 24 S C -0.988 173.485 174.600 -0.211 0.000 1.274 24 S CA -0.386 57.683 58.200 -0.217 0.000 1.023 24 S CB 0.507 63.524 63.200 -0.305 0.000 0.962 24 S HN 0.692 nan 8.310 nan 0.000 0.523 25 S N 2.052 117.694 115.700 -0.097 0.000 2.543 25 S HA 0.584 5.054 4.470 0.000 0.000 0.273 25 S C 0.189 174.816 174.600 0.045 0.000 1.152 25 S CA 0.362 58.523 58.200 -0.065 0.000 0.910 25 S CB 0.707 63.891 63.200 -0.027 0.000 1.105 25 S HN 2.150 nan 8.310 nan 0.000 0.465 26 G N 2.111 110.923 108.800 0.020 0.000 2.157 26 G HA2 -0.098 3.862 3.960 0.000 0.000 0.239 26 G HA3 -0.098 3.862 3.960 0.000 0.000 0.239 26 G C -0.293 174.738 174.900 0.219 0.000 0.982 26 G CA 0.941 46.108 45.100 0.112 0.000 0.650 26 G HN 2.165 nan 8.290 nan 0.000 0.527 27 Y N -2.466 117.858 120.300 0.040 0.000 2.779 27 Y HA 0.677 5.227 4.550 0.000 0.000 0.340 27 Y C -0.704 175.234 175.900 0.064 0.000 1.252 27 Y CA -1.284 56.844 58.100 0.047 0.000 1.072 27 Y CB 0.169 38.663 38.460 0.056 0.000 1.343 27 Y HN 0.111 nan 8.280 nan 0.000 0.450 28 N N 1.969 120.758 118.700 0.148 0.000 2.400 28 N HA 0.045 4.785 4.740 0.000 0.000 0.267 28 N C 0.308 175.803 175.510 -0.025 0.000 1.208 28 N CA -0.154 52.912 53.050 0.027 0.000 0.951 28 N CB -0.089 38.442 38.487 0.073 0.000 1.227 28 N HN 0.719 nan 8.380 nan 0.000 0.488 29 F N 4.273 123.974 119.950 -0.415 0.000 2.091 29 F HA -0.202 4.325 4.527 0.000 0.000 0.299 29 F C 1.346 177.095 175.800 -0.084 0.000 1.103 29 F CA 1.403 59.197 58.000 -0.345 0.000 1.228 29 F CB -0.202 38.620 39.000 -0.296 0.000 0.984 29 F HN 0.503 nan 8.300 nan 0.000 0.477 30 L N 0.425 121.538 121.223 -0.184 0.000 2.079 30 L HA -0.234 4.106 4.340 0.000 0.000 0.210 30 L C 1.800 178.514 176.870 -0.261 0.000 1.081 30 L CA 1.847 56.517 54.840 -0.283 0.000 0.752 30 L CB -1.124 40.860 42.059 -0.125 0.000 0.896 30 L HN 0.100 nan 8.230 nan 0.000 0.433 31 D N -1.565 118.754 120.400 -0.136 0.000 2.340 31 D HA 0.068 4.708 4.640 0.000 0.000 0.220 31 D C 0.271 176.488 176.300 -0.138 0.000 1.039 31 D CA 0.319 54.240 54.000 -0.132 0.000 0.866 31 D CB 0.245 41.005 40.800 -0.066 0.000 0.913 31 D HN 0.142 nan 8.370 nan 0.000 0.523 32 S N 0.033 115.670 115.700 -0.104 0.000 2.521 32 S HA 0.313 4.783 4.470 0.000 0.000 0.295 32 S C -0.632 173.929 174.600 -0.066 0.000 1.098 32 S CA -0.872 57.296 58.200 -0.054 0.000 0.999 32 S CB 1.268 64.480 63.200 0.020 0.000 1.034 32 S HN 0.082 nan 8.310 nan 0.000 0.483 33 W N 2.436 123.690 121.300 -0.077 0.000 2.193 33 W HA 0.317 4.977 4.660 0.000 0.000 0.338 33 W C -0.226 176.296 176.519 0.005 0.000 1.310 33 W CA -0.129 57.199 57.345 -0.029 0.000 1.243 33 W CB 0.093 29.555 29.460 0.004 0.000 1.165 33 W HN 0.317 nan 8.180 nan 0.000 0.566 34 I N 3.351 124.076 120.570 0.258 0.000 2.355 34 I HA 0.454 4.624 4.170 0.000 0.000 0.288 34 I C 0.761 176.985 176.117 0.179 0.000 0.999 34 I CA -0.373 61.009 61.300 0.137 0.000 1.163 34 I CB 0.753 38.798 38.000 0.075 0.000 1.316 34 I HN 0.429 nan 8.210 nan 0.000 0.454 35 G N 4.588 113.442 108.800 0.090 0.000 2.441 35 G HA2 0.595 4.555 3.960 0.000 0.000 0.334 35 G HA3 0.595 4.555 3.960 0.000 0.000 0.334 35 G C -1.874 172.887 174.900 -0.231 0.000 1.161 35 G CA -0.413 44.753 45.100 0.110 0.000 0.935 35 G HN 0.424 nan 8.290 nan 0.000 0.488 36 W N 0.185 121.464 121.300 -0.036 0.000 2.736 36 W HA 0.600 5.260 4.660 0.000 0.000 0.335 36 W C -0.687 175.787 176.519 -0.074 0.000 1.059 36 W CA -0.653 56.654 57.345 -0.064 0.000 1.226 36 W CB 2.596 32.008 29.460 -0.080 0.000 1.416 36 W HN 0.316 nan 8.180 nan 0.000 0.505 37 V N 3.280 123.338 119.914 0.241 0.000 2.686 37 V HA 0.510 4.630 4.120 0.000 0.000 0.306 37 V C -0.388 175.832 176.094 0.211 0.000 1.065 37 V CA -1.315 61.109 62.300 0.207 0.000 0.894 37 V CB 1.828 33.807 31.823 0.260 0.000 1.004 37 V HN 0.554 nan 8.190 nan 0.000 0.424 38 R N 3.036 123.557 120.500 0.035 0.000 2.668 38 R HA 0.704 5.044 4.340 0.000 0.000 0.279 38 R C -0.867 175.438 176.300 0.008 0.000 0.976 38 R CA -0.550 55.446 56.100 -0.173 0.000 0.978 38 R CB 1.728 31.820 30.300 -0.346 0.000 1.133 38 R HN 0.806 nan 8.270 nan 0.000 0.484 39 Q N 4.256 124.033 119.800 -0.038 0.000 2.275 39 Q HA 0.321 4.661 4.340 0.000 0.000 0.266 39 Q C -1.324 174.687 176.000 0.018 0.000 1.002 39 Q CA -0.560 55.287 55.803 0.074 0.000 0.761 39 Q CB 1.494 30.368 28.738 0.228 0.000 1.255 39 Q HN 0.613 nan 8.270 nan 0.000 0.446 40 I N 5.532 126.126 120.570 0.041 0.000 2.395 40 I HA 0.288 4.458 4.170 0.000 0.000 0.289 40 I C -2.002 174.150 176.117 0.058 0.000 1.023 40 I CA -2.296 59.031 61.300 0.045 0.000 1.350 40 I CB 1.021 39.053 38.000 0.054 0.000 1.409 40 I HN 0.486 nan 8.210 nan 0.000 0.507 41 P HA -0.101 nan 4.420 nan 0.000 0.257 41 P C 0.850 178.187 177.300 0.062 0.000 1.153 41 P CA 1.074 64.216 63.100 0.069 0.000 0.762 41 P CB 0.256 32.002 31.700 0.076 0.000 0.743 42 G N 1.644 110.481 108.800 0.061 0.000 2.212 42 G HA2 -0.236 3.724 3.960 0.000 0.000 0.266 42 G HA3 -0.236 3.724 3.960 0.000 0.000 0.266 42 G C 0.297 175.224 174.900 0.046 0.000 0.978 42 G CA 0.099 45.230 45.100 0.051 0.000 0.632 42 G HN 0.500 nan 8.290 nan 0.000 0.537 43 K N 0.466 120.897 120.400 0.051 0.000 2.245 43 K HA 0.688 5.008 4.320 0.000 0.000 0.234 43 K C 0.957 177.588 176.600 0.052 0.000 1.021 43 K CA 0.006 56.322 56.287 0.050 0.000 0.898 43 K CB 0.838 33.371 32.500 0.055 0.000 1.163 43 K HN 0.310 nan 8.250 nan 0.000 0.459 44 G N 0.011 108.841 108.800 0.051 0.000 2.537 44 G HA2 0.442 4.402 3.960 0.000 0.000 0.297 44 G HA3 0.442 4.402 3.960 0.000 0.000 0.297 44 G C -0.309 174.632 174.900 0.069 0.000 1.310 44 G CA -0.810 44.318 45.100 0.047 0.000 1.027 44 G HN 0.325 nan 8.290 nan 0.000 0.505 45 L N 0.390 121.649 121.223 0.061 0.000 2.416 45 L HA 0.333 4.673 4.340 0.000 0.000 0.272 45 L C 0.460 177.411 176.870 0.135 0.000 1.161 45 L CA 0.035 54.932 54.840 0.095 0.000 0.845 45 L CB 0.704 42.804 42.059 0.068 0.000 1.119 45 L HN 0.744 nan 8.230 nan 0.000 0.464 46 E N 3.020 123.324 120.200 0.174 0.000 2.263 46 E HA 0.171 4.521 4.350 0.000 0.000 0.268 46 E C -1.527 175.230 176.600 0.262 0.000 0.884 46 E CA -0.929 55.611 56.400 0.233 0.000 0.766 46 E CB 1.250 31.100 29.700 0.251 0.000 1.196 46 E HN 0.495 nan 8.360 nan 0.000 0.416 47 W N 6.057 127.408 121.300 0.085 0.000 2.218 47 W HA 0.263 4.923 4.660 0.000 0.000 0.326 47 W C 0.291 176.798 176.519 -0.019 0.000 1.276 47 W CA -0.321 57.036 57.345 0.019 0.000 1.210 47 W CB 0.965 30.445 29.460 0.034 0.000 1.143 47 W HN 0.750 nan 8.180 nan 0.000 0.563 48 I N 3.496 123.594 120.570 -0.788 0.000 4.124 48 I HA 0.572 4.742 4.170 0.000 0.000 0.311 48 I C 0.677 176.056 176.117 -1.230 0.000 1.259 48 I CA 0.740 61.382 61.300 -1.096 0.000 1.315 48 I CB 0.283 37.459 38.000 -1.373 0.000 1.223 48 I HN 0.545 nan 8.210 nan 0.000 0.441 49 G N 1.997 109.923 108.800 -1.457 0.000 2.315 49 G HA2 0.413 4.373 3.960 0.000 0.000 0.294 49 G HA3 0.413 4.373 3.960 0.000 0.000 0.294 49 G C -1.722 173.252 174.900 0.124 0.000 1.300 49 G CA -0.223 44.321 45.100 -0.926 0.000 0.843 49 G HN 0.492 nan 8.290 nan 0.000 0.527 50 I N -2.017 118.725 120.570 0.286 0.000 2.827 50 I HA 0.879 5.049 4.170 0.000 0.000 0.298 50 I C -0.723 175.667 176.117 0.455 0.000 1.235 50 I CA -1.075 60.514 61.300 0.482 0.000 1.021 50 I CB 2.297 40.620 38.000 0.538 0.000 1.259 50 I HN 0.886 nan 8.210 nan 0.000 0.427 51 I N 3.555 124.423 120.570 0.496 0.000 4.133 51 I HA 0.612 4.782 4.170 0.000 0.000 0.249 51 I C -2.484 173.730 176.117 0.162 0.000 1.015 51 I CA -1.694 59.813 61.300 0.344 0.000 1.470 51 I CB 2.545 40.670 38.000 0.207 0.000 1.230 51 I HN 0.468 nan 8.210 nan 0.000 0.396 52 P HA 0.197 nan 4.420 nan 0.000 0.239 52 P C 0.083 177.213 177.300 -0.282 0.000 0.996 52 P CA 0.295 63.124 63.100 -0.452 0.000 1.182 52 P CB 0.501 31.601 31.700 -1.000 0.000 0.924 53 D N 0.317 120.537 120.400 -0.299 0.000 2.203 53 D HA -0.201 4.439 4.640 0.000 0.000 0.199 53 D C 0.493 176.712 176.300 -0.134 0.000 0.997 53 D CA 1.825 55.711 54.000 -0.190 0.000 0.863 53 D CB -0.011 40.672 40.800 -0.195 0.000 0.928 53 D HN 0.174 nan 8.370 nan 0.000 0.458 54 D N -3.114 117.193 120.400 -0.155 0.000 2.516 54 D HA 0.151 4.791 4.640 0.000 0.000 0.241 54 D C 0.232 176.491 176.300 -0.068 0.000 1.246 54 D CA 0.092 54.036 54.000 -0.094 0.000 0.808 54 D CB 0.066 40.811 40.800 -0.090 0.000 1.147 54 D HN -0.048 nan 8.370 nan 0.000 0.527 55 S N -0.291 115.358 115.700 -0.084 0.000 3.382 55 S HA -0.186 4.284 4.470 0.000 0.000 0.293 55 S C -0.294 174.306 174.600 -0.000 0.000 1.262 55 S CA 0.684 58.870 58.200 -0.023 0.000 0.969 55 S CB -1.566 61.648 63.200 0.023 0.000 1.136 55 S HN 0.495 nan 8.310 nan 0.000 0.635 56 D N 1.375 121.747 120.400 -0.046 0.000 2.493 56 D HA 0.545 5.185 4.640 0.000 0.000 0.240 56 D C 0.176 176.564 176.300 0.147 0.000 1.142 56 D CA 1.317 55.337 54.000 0.034 0.000 0.872 56 D CB 0.665 41.488 40.800 0.038 0.000 1.173 56 D HN 0.570 nan 8.370 nan 0.000 0.467 57 A N 3.385 126.278 122.820 0.121 0.000 2.527 57 A HA 0.676 4.997 4.320 0.000 0.000 0.293 57 A C -1.171 176.371 177.584 -0.071 0.000 1.117 57 A CA -0.663 51.462 52.037 0.146 0.000 0.723 57 A CB 1.555 20.609 19.000 0.089 0.000 1.313 57 A HN 0.642 nan 8.150 nan 0.000 0.411 58 H N -0.082 119.089 119.070 0.167 0.000 2.877 58 H HA 0.429 4.985 4.556 0.000 0.000 0.347 58 H C -1.783 173.543 175.328 -0.003 0.000 1.042 58 H CA 0.059 56.241 56.048 0.223 0.000 1.276 58 H CB 1.455 31.399 29.762 0.303 0.000 1.681 58 H HN 0.627 nan 8.280 nan 0.000 0.521 59 Y N 0.621 120.995 120.300 0.124 0.000 2.528 59 Y HA 0.206 4.756 4.550 0.000 0.000 0.335 59 Y C 0.888 176.665 175.900 -0.205 0.000 1.093 59 Y CA -0.604 57.415 58.100 -0.135 0.000 1.134 59 Y CB 1.758 40.193 38.460 -0.043 0.000 1.253 59 Y HN 0.493 nan 8.280 nan 0.000 0.478 60 S N 2.152 117.679 115.700 -0.288 0.000 2.562 60 S HA 0.286 4.756 4.470 0.000 0.000 0.275 60 S C -2.079 172.628 174.600 0.178 0.000 1.281 60 S CA -1.289 56.895 58.200 -0.027 0.000 1.045 60 S CB 1.366 64.556 63.200 -0.017 0.000 0.962 60 S HN 0.434 nan 8.310 nan 0.000 0.503 61 P HA -0.112 nan 4.420 nan 0.000 0.216 61 P C 1.445 178.786 177.300 0.069 0.000 1.154 61 P CA 1.503 64.678 63.100 0.126 0.000 0.865 61 P CB -0.083 31.689 31.700 0.121 0.000 0.789 62 S N -1.925 113.812 115.700 0.062 0.000 2.400 62 S HA -0.113 4.357 4.470 0.000 0.000 0.232 62 S C 1.419 175.826 174.600 -0.322 0.000 1.025 62 S CA 1.297 59.421 58.200 -0.127 0.000 0.993 62 S CB -0.920 62.183 63.200 -0.162 0.000 0.808 62 S HN 0.164 nan 8.310 nan 0.000 0.478 63 F N 0.810 120.770 119.950 0.016 0.000 2.678 63 F HA 0.297 4.824 4.527 0.000 0.000 0.291 63 F C 1.044 176.844 175.800 0.000 0.000 1.123 63 F CA -0.464 57.548 58.000 0.019 0.000 1.395 63 F CB 0.124 39.138 39.000 0.022 0.000 1.121 63 F HN 0.057 nan 8.300 nan 0.000 0.592 64 E N 0.465 120.744 120.200 0.132 0.000 2.417 64 E HA 0.288 4.638 4.350 0.000 0.000 0.261 64 E C 1.059 177.591 176.600 -0.113 0.000 1.000 64 E CA 0.880 57.225 56.400 -0.091 0.000 0.919 64 E CB 0.171 29.832 29.700 -0.066 0.000 0.955 64 E HN 0.464 nan 8.360 nan 0.000 0.455 65 G N 3.785 112.476 108.800 -0.183 0.000 2.141 65 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 65 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 65 G C 0.632 175.486 174.900 -0.078 0.000 0.982 65 G CA 0.499 45.526 45.100 -0.122 0.000 0.662 65 G HN 0.571 nan 8.290 nan 0.000 0.527 66 Q N -1.673 118.097 119.800 -0.050 0.000 2.279 66 Q HA 0.620 4.960 4.340 0.000 0.000 0.261 66 Q C 0.576 176.589 176.000 0.022 0.000 0.796 66 Q CA 0.888 56.684 55.803 -0.013 0.000 0.971 66 Q CB 1.662 30.392 28.738 -0.012 0.000 1.179 66 Q HN 0.888 nan 8.270 nan 0.000 0.505 67 V N -0.686 119.253 119.914 0.042 0.000 3.188 67 V HA 0.711 4.831 4.120 0.000 0.000 0.305 67 V C -1.588 174.539 176.094 0.055 0.000 1.232 67 V CA -0.461 61.866 62.300 0.045 0.000 1.043 67 V CB 2.544 34.426 31.823 0.097 0.000 1.068 67 V HN 0.077 nan 8.190 nan 0.000 0.439 68 T N 5.585 120.162 114.554 0.039 0.000 2.881 68 T HA 0.599 4.949 4.350 0.000 0.000 0.290 68 T C -0.533 174.212 174.700 0.076 0.000 1.000 68 T CA -0.361 61.804 62.100 0.109 0.000 0.978 68 T CB 1.438 70.322 68.868 0.026 0.000 0.997 68 T HN 0.618 nan 8.240 nan 0.000 0.443 69 M N 2.637 122.342 119.600 0.173 0.000 2.409 69 M HA 0.678 5.158 4.480 0.000 0.000 0.329 69 M C 0.150 176.529 176.300 0.132 0.000 1.180 69 M CA -0.472 54.851 55.300 0.038 0.000 1.053 69 M CB 1.695 34.279 32.600 -0.026 0.000 1.586 69 M HN 0.822 nan 8.290 nan 0.000 0.461 70 S N 0.793 116.601 115.700 0.181 0.000 2.611 70 S HA 0.842 5.312 4.470 0.000 0.000 0.268 70 S C -1.104 173.692 174.600 0.326 0.000 1.156 70 S CA -0.910 57.419 58.200 0.215 0.000 0.817 70 S CB 1.460 64.761 63.200 0.168 0.000 1.122 70 S HN 0.833 nan 8.310 nan 0.000 0.466 71 V N -1.620 118.480 119.914 0.310 0.000 3.159 71 V HA 0.883 5.003 4.120 0.000 0.000 0.308 71 V C -1.855 174.445 176.094 0.343 0.000 1.190 71 V CA -0.651 61.870 62.300 0.367 0.000 1.037 71 V CB 1.995 34.022 31.823 0.339 0.000 1.060 71 V HN 1.054 nan 8.190 nan 0.000 0.437 72 D N 0.691 121.289 120.400 0.330 0.000 2.389 72 D HA 0.407 5.047 4.640 0.000 0.000 0.256 72 D C 0.670 177.079 176.300 0.181 0.000 1.239 72 D CA -0.456 53.693 54.000 0.247 0.000 0.925 72 D CB 1.864 42.851 40.800 0.311 0.000 1.145 72 D HN 0.668 nan 8.370 nan 0.000 0.542 73 K N 0.576 121.094 120.400 0.198 0.000 2.074 73 K HA -0.168 4.152 4.320 0.000 0.000 0.209 73 K C 1.913 178.565 176.600 0.087 0.000 1.048 73 K CA 1.715 58.120 56.287 0.197 0.000 0.926 73 K CB -0.038 32.542 32.500 0.133 0.000 0.713 73 K HN 0.405 nan 8.250 nan 0.000 0.444 74 S N 1.539 117.271 115.700 0.053 0.000 2.419 74 S HA -0.132 4.338 4.470 0.000 0.000 0.235 74 S C 1.799 176.384 174.600 -0.024 0.000 1.019 74 S CA 1.320 59.530 58.200 0.016 0.000 0.982 74 S CB -0.673 62.540 63.200 0.022 0.000 0.789 74 S HN 0.536 nan 8.310 nan 0.000 0.490 75 I N -3.202 117.336 120.570 -0.053 0.000 3.936 75 I HA 0.446 4.616 4.170 0.000 0.000 0.330 75 I C -0.076 175.870 176.117 -0.285 0.000 1.509 75 I CA -0.577 60.651 61.300 -0.119 0.000 1.126 75 I CB -0.121 37.837 38.000 -0.069 0.000 1.115 75 I HN 0.019 nan 8.210 nan 0.000 0.424 76 S N 1.559 117.026 115.700 -0.389 0.000 3.477 76 S HA -0.153 4.317 4.470 0.000 0.000 0.371 76 S C 0.278 174.027 174.600 -1.419 0.000 0.965 76 S CA 1.208 58.762 58.200 -1.077 0.000 1.239 76 S CB -1.669 61.069 63.200 -0.770 0.000 0.918 76 S HN 0.781 nan 8.310 nan 0.000 0.498 77 T N 1.470 115.503 114.554 -0.869 0.000 2.841 77 T HA 0.715 5.065 4.350 0.000 0.000 0.283 77 T C 0.034 174.548 174.700 -0.310 0.000 1.000 77 T CA -0.036 61.694 62.100 -0.617 0.000 0.977 77 T CB 1.908 70.446 68.868 -0.549 0.000 0.979 77 T HN 0.527 nan 8.240 nan 0.000 0.446 78 A N 2.861 125.599 122.820 -0.136 0.000 2.317 78 A HA 0.802 5.122 4.320 0.000 0.000 0.327 78 A C -1.389 176.267 177.584 0.119 0.000 1.178 78 A CA -0.602 51.565 52.037 0.218 0.000 0.817 78 A CB 0.438 19.696 19.000 0.430 0.000 1.189 78 A HN 0.826 nan 8.150 nan 0.000 0.489 79 Y N 0.647 121.150 120.300 0.339 0.000 2.509 79 Y HA 0.668 5.218 4.550 0.000 0.000 0.341 79 Y C -0.355 175.452 175.900 -0.155 0.000 1.038 79 Y CA -0.950 57.231 58.100 0.134 0.000 1.089 79 Y CB 2.196 40.686 38.460 0.050 0.000 1.241 79 Y HN 0.570 nan 8.280 nan 0.000 0.468 80 L N 3.577 124.653 121.223 -0.246 0.000 2.439 80 L HA 0.485 4.825 4.340 0.000 0.000 0.270 80 L C -1.392 175.295 176.870 -0.304 0.000 0.972 80 L CA -0.534 53.948 54.840 -0.597 0.000 0.836 80 L CB 1.624 42.871 42.059 -1.353 0.000 1.255 80 L HN 0.773 nan 8.230 nan 0.000 0.404 81 Q N 5.033 124.711 119.800 -0.204 0.000 2.331 81 Q HA 0.840 5.180 4.340 0.000 0.000 0.272 81 Q C -1.831 174.104 176.000 -0.108 0.000 1.062 81 Q CA -0.969 54.749 55.803 -0.142 0.000 0.806 81 Q CB 2.826 31.504 28.738 -0.100 0.000 1.312 81 Q HN 0.612 nan 8.270 nan 0.000 0.431 82 L N 1.094 122.308 121.223 -0.015 0.000 2.622 82 L HA 0.492 4.832 4.340 0.000 0.000 0.258 82 L C -1.265 175.604 176.870 -0.001 0.000 0.996 82 L CA -0.669 54.168 54.840 -0.005 0.000 0.858 82 L CB 2.944 45.002 42.059 -0.001 0.000 1.449 82 L HN 0.839 nan 8.230 nan 0.000 0.411 83 Q N 0.553 120.358 119.800 0.008 0.000 2.456 83 Q HA 0.634 4.974 4.340 0.000 0.000 0.284 83 Q C 0.145 176.155 176.000 0.018 0.000 1.061 83 Q CA -0.452 55.354 55.803 0.004 0.000 0.799 83 Q CB 2.220 30.954 28.738 -0.006 0.000 1.445 83 Q HN 0.626 nan 8.270 nan 0.000 0.411 84 A N 1.389 124.214 122.820 0.009 0.000 1.997 84 A HA -0.278 4.042 4.320 0.000 0.000 0.221 84 A C 2.071 179.674 177.584 0.032 0.000 1.172 84 A CA 2.642 54.688 52.037 0.015 0.000 0.645 84 A CB -1.096 17.904 19.000 -0.001 0.000 0.813 84 A HN 0.899 nan 8.150 nan 0.000 0.454 85 S N -0.112 115.603 115.700 0.024 0.000 2.442 85 S HA -0.140 4.330 4.470 0.000 0.000 0.236 85 S C 0.998 175.645 174.600 0.079 0.000 1.007 85 S CA 1.241 59.459 58.200 0.030 0.000 0.965 85 S CB -0.405 62.791 63.200 -0.007 0.000 0.773 85 S HN 0.561 nan 8.310 nan 0.000 0.504 86 D N 1.670 122.134 120.400 0.106 0.000 2.363 86 D HA 0.069 4.709 4.640 0.000 0.000 0.220 86 D C 0.189 176.653 176.300 0.274 0.000 0.994 86 D CA 0.450 54.577 54.000 0.210 0.000 0.890 86 D CB -0.504 40.391 40.800 0.159 0.000 0.906 86 D HN 0.332 nan 8.370 nan 0.000 0.530 87 T N 0.767 115.428 114.554 0.177 0.000 2.908 87 T HA 0.422 4.772 4.350 0.000 0.000 0.301 87 T C 0.647 175.451 174.700 0.173 0.000 1.019 87 T CA 0.552 62.755 62.100 0.171 0.000 1.152 87 T CB 0.938 69.870 68.868 0.107 0.000 0.966 87 T HN 0.304 nan 8.240 nan 0.000 0.540 88 G N 2.020 110.931 108.800 0.185 0.000 2.336 88 G HA2 0.280 4.240 3.960 0.000 0.000 0.300 88 G HA3 0.280 4.240 3.960 0.000 0.000 0.300 88 G C -1.555 173.351 174.900 0.011 0.000 1.375 88 G CA -1.045 44.082 45.100 0.044 0.000 0.885 88 G HN 0.676 nan 8.290 nan 0.000 0.599 89 K N 0.381 120.709 120.400 -0.119 0.000 2.262 89 K HA 0.561 4.881 4.320 0.000 0.000 0.282 89 K C -1.120 175.261 176.600 -0.365 0.000 1.066 89 K CA -0.562 55.621 56.287 -0.172 0.000 0.901 89 K CB 0.425 32.803 32.500 -0.203 0.000 1.089 89 K HN 0.401 nan 8.250 nan 0.000 0.476 90 Y N 4.154 124.362 120.300 -0.153 0.000 2.341 90 Y HA 0.263 4.813 4.550 0.000 0.000 0.340 90 Y C -0.404 175.440 175.900 -0.094 0.000 0.997 90 Y CA -0.416 57.678 58.100 -0.010 0.000 1.149 90 Y CB 0.602 39.140 38.460 0.131 0.000 1.171 90 Y HN 0.393 nan 8.280 nan 0.000 0.494 91 F N 2.198 122.329 119.950 0.303 0.000 2.422 91 F HA 0.482 5.009 4.527 0.000 0.000 0.333 91 F C 0.148 175.958 175.800 0.016 0.000 1.095 91 F CA -0.778 57.355 58.000 0.222 0.000 1.038 91 F CB 1.078 40.282 39.000 0.340 0.000 1.156 91 F HN 0.406 nan 8.300 nan 0.000 0.483 92 c N 3.039 121.626 118.600 -0.021 0.000 2.351 92 c HA 0.823 5.393 4.570 0.000 0.000 0.326 92 c C -0.209 173.638 174.090 -0.405 0.000 1.272 92 c CA -0.024 55.942 56.329 -0.605 0.000 1.650 92 c CB 0.369 42.475 42.510 -0.673 0.000 2.257 92 c HN 0.917 nan 8.230 nan 0.000 0.505 93 T N 4.246 118.449 114.554 -0.585 0.000 2.883 93 T HA 0.534 4.884 4.350 0.000 0.000 0.301 93 T C -1.354 173.181 174.700 -0.275 0.000 1.158 93 T CA -0.537 61.174 62.100 -0.648 0.000 1.007 93 T CB 1.280 69.206 68.868 -1.569 0.000 1.186 93 T HN 0.927 nan 8.240 nan 0.000 0.499 94 R N 3.455 123.869 120.500 -0.143 0.000 2.338 94 R HA 0.569 4.909 4.340 0.000 0.000 0.317 94 R C -1.027 175.300 176.300 0.045 0.000 0.968 94 R CA -0.758 55.353 56.100 0.019 0.000 0.849 94 R CB 0.930 31.216 30.300 -0.024 0.000 1.128 94 R HN 0.532 nan 8.270 nan 0.000 0.448 95 L N 5.195 126.433 121.223 0.024 0.000 2.361 95 L HA 0.190 4.530 4.340 0.000 0.000 0.278 95 L C -1.178 175.609 176.870 -0.138 0.000 1.113 95 L CA 0.177 54.845 54.840 -0.285 0.000 0.849 95 L CB 0.306 42.192 42.059 -0.287 0.000 1.155 95 L HN 0.551 nan 8.230 nan 0.000 0.452 96 Y N 4.884 124.997 120.300 -0.312 0.000 2.387 96 Y HA 0.537 5.087 4.550 0.000 0.000 0.330 96 Y C -0.819 174.844 175.900 -0.395 0.000 1.133 96 Y CA -0.779 57.090 58.100 -0.384 0.000 1.152 96 Y CB 1.600 39.737 38.460 -0.538 0.000 1.215 96 Y HN 0.577 nan 8.280 nan 0.000 0.466 97 L N 6.762 127.373 121.223 -1.020 0.000 2.276 97 L HA 0.481 4.821 4.340 0.000 0.000 0.286 97 L C -1.895 174.564 176.870 -0.685 0.000 1.024 97 L CA -0.357 54.116 54.840 -0.611 0.000 0.826 97 L CB -0.373 41.430 42.059 -0.426 0.000 1.211 97 L HN 0.442 nan 8.230 nan 0.000 0.422 98 F N 3.639 123.533 119.950 -0.093 0.000 2.391 98 F HA 0.350 4.877 4.527 0.000 0.000 0.359 98 F C 1.069 176.854 175.800 -0.026 0.000 1.122 98 F CA -0.267 57.752 58.000 0.032 0.000 1.120 98 F CB 1.042 40.098 39.000 0.093 0.000 1.142 98 F HN 0.526 nan 8.300 nan 0.000 0.483 99 E N 3.087 123.352 120.200 0.108 0.000 2.423 99 E HA 0.110 4.460 4.350 0.000 0.000 0.198 99 E C -0.727 175.914 176.600 0.070 0.000 1.038 99 E CA -0.281 56.151 56.400 0.053 0.000 1.011 99 E CB 0.031 29.730 29.700 -0.001 0.000 1.118 99 E HN 0.390 nan 8.360 nan 0.000 0.451 100 F N 2.630 122.662 119.950 0.138 0.000 2.490 100 F HA -0.015 4.512 4.527 0.000 0.000 0.357 100 F C 1.601 177.529 175.800 0.213 0.000 1.166 100 F CA -0.163 57.854 58.000 0.030 0.000 1.116 100 F CB 0.290 39.186 39.000 -0.173 0.000 1.171 100 F HN 0.116 nan 8.300 nan 0.000 0.576 101 D N 2.655 123.183 120.400 0.214 0.000 2.277 101 D HA -0.036 4.604 4.640 0.000 0.000 0.209 101 D C 0.376 176.801 176.300 0.207 0.000 0.970 101 D CA 0.561 54.675 54.000 0.191 0.000 0.874 101 D CB 0.456 41.226 40.800 -0.051 0.000 0.982 101 D HN 0.368 nan 8.370 nan 0.000 0.504 102 L N 0.467 121.746 121.223 0.093 0.000 2.322 102 L HA 0.410 4.750 4.340 0.000 0.000 0.281 102 L C -1.538 175.346 176.870 0.024 0.000 1.014 102 L CA -0.702 54.199 54.840 0.100 0.000 0.815 102 L CB 1.613 43.665 42.059 -0.011 0.000 1.247 102 L HN -0.055 nan 8.230 nan 0.000 0.421 103 W N 2.457 123.779 121.300 0.037 0.000 2.936 103 W HA 0.626 5.286 4.660 0.000 0.000 0.338 103 W C 0.403 176.967 176.519 0.075 0.000 1.121 103 W CA -0.405 56.965 57.345 0.043 0.000 1.209 103 W CB 1.772 31.228 29.460 -0.007 0.000 1.420 103 W HN 0.535 nan 8.180 nan 0.000 0.516 104 G N 1.285 110.266 108.800 0.301 0.000 2.580 104 G HA2 0.270 4.230 3.960 0.000 0.000 0.278 104 G HA3 0.270 4.230 3.960 0.000 0.000 0.278 104 G C 0.674 175.780 174.900 0.343 0.000 1.212 104 G CA -0.368 44.871 45.100 0.232 0.000 0.939 104 G HN 0.512 nan 8.290 nan 0.000 0.513 105 Q N -0.229 119.709 119.800 0.229 0.000 2.297 105 Q HA 0.226 4.566 4.340 0.000 0.000 0.204 105 Q C 0.849 176.961 176.000 0.187 0.000 0.962 105 Q CA 1.149 57.087 55.803 0.225 0.000 0.879 105 Q CB -0.269 28.547 28.738 0.129 0.000 0.947 105 Q HN 1.827 nan 8.270 nan 0.000 0.462 106 G N -0.132 108.710 108.800 0.071 0.000 2.617 106 G HA2 -0.080 3.880 3.960 0.000 0.000 0.686 106 G HA3 -0.080 3.880 3.960 0.000 0.000 0.686 106 G C -1.037 173.807 174.900 -0.093 0.000 1.214 106 G CA -0.340 44.619 45.100 -0.235 0.000 0.796 106 G HN 0.161 nan 8.290 nan 0.000 0.654 107 T N 1.789 116.299 114.554 -0.073 0.000 2.906 107 T HA 0.512 4.862 4.350 0.000 0.000 0.302 107 T C 0.202 174.944 174.700 0.071 0.000 1.002 107 T CA -0.355 61.769 62.100 0.040 0.000 0.988 107 T CB 1.313 70.251 68.868 0.115 0.000 0.972 107 T HN 0.833 nan 8.240 nan 0.000 0.447 108 M N 5.466 125.096 119.600 0.051 0.000 2.146 108 M HA 0.425 4.905 4.480 0.000 0.000 0.352 108 M C -1.218 175.158 176.300 0.126 0.000 1.343 108 M CA -0.589 54.761 55.300 0.084 0.000 1.115 108 M CB -0.126 32.511 32.600 0.061 0.000 1.657 108 M HN 0.403 nan 8.290 nan 0.000 0.471 109 I N 7.192 127.875 120.570 0.189 0.000 2.411 109 I HA 0.291 4.461 4.170 0.000 0.000 0.284 109 I C -1.340 174.881 176.117 0.173 0.000 1.012 109 I CA -0.740 60.662 61.300 0.170 0.000 1.119 109 I CB 1.202 39.301 38.000 0.165 0.000 1.261 109 I HN 0.616 nan 8.210 nan 0.000 0.448 110 L N 8.765 130.077 121.223 0.148 0.000 2.277 110 L HA 0.462 4.802 4.340 0.000 0.000 0.284 110 L C -0.611 176.331 176.870 0.121 0.000 1.028 110 L CA -0.333 54.597 54.840 0.150 0.000 0.835 110 L CB 1.357 43.534 42.059 0.198 0.000 1.215 110 L HN 0.258 nan 8.230 nan 0.000 0.425 111 V N 4.886 124.856 119.914 0.094 0.000 2.408 111 V HA 0.630 4.750 4.120 0.000 0.000 0.267 111 V C 0.361 176.474 176.094 0.032 0.000 1.047 111 V CA 0.213 62.548 62.300 0.059 0.000 0.937 111 V CB 0.586 32.440 31.823 0.052 0.000 0.999 111 V HN 0.921 nan 8.190 nan 0.000 0.472 112 S N 3.083 118.790 115.700 0.012 0.000 2.588 112 S HA 0.426 4.896 4.470 0.000 0.000 0.269 112 S C 0.521 175.080 174.600 -0.067 0.000 1.157 112 S CA 0.103 58.275 58.200 -0.047 0.000 0.824 112 S CB 2.128 65.275 63.200 -0.088 0.000 1.126 112 S HN 0.830 nan 8.310 nan 0.000 0.464 113 S N 0.939 116.571 115.700 -0.112 0.000 2.539 113 S HA 0.360 4.830 4.470 0.000 0.000 0.221 113 S C 1.011 175.513 174.600 -0.162 0.000 0.987 113 S CA 0.131 58.272 58.200 -0.099 0.000 0.929 113 S CB -0.310 62.842 63.200 -0.080 0.000 0.832 113 S HN 1.186 nan 8.310 nan 0.000 0.492 114 G N 1.501 110.116 108.800 -0.308 0.000 2.321 114 G HA2 0.358 4.318 3.960 0.000 0.000 0.237 114 G HA3 0.358 4.318 3.960 0.000 0.000 0.237 114 G C -0.359 174.347 174.900 -0.325 0.000 1.282 114 G CA 0.236 45.006 45.100 -0.549 0.000 0.886 114 G HN 0.316 nan 8.290 nan 0.000 0.528 115 T N 0.898 115.351 114.554 -0.168 0.000 2.807 115 T HA 0.473 4.823 4.350 0.000 0.000 0.279 115 T C 0.571 175.397 174.700 0.211 0.000 0.993 115 T CA -0.510 61.616 62.100 0.044 0.000 0.970 115 T CB 0.646 69.528 68.868 0.023 0.000 0.950 115 T HN 0.459 nan 8.240 nan 0.000 0.441 116 T N 6.432 121.180 114.554 0.322 0.000 2.831 116 T HA 0.263 4.613 4.350 0.000 0.000 0.291 116 T C -0.017 174.835 174.700 0.254 0.000 0.981 116 T CA 0.342 62.662 62.100 0.367 0.000 1.174 116 T CB -0.315 68.707 68.868 0.257 0.000 0.929 116 T HN 0.759 nan 8.240 nan 0.000 0.532 117 K N 1.251 121.815 120.400 0.273 0.000 2.568 117 K HA 0.627 4.947 4.320 0.000 0.000 0.273 117 K C -0.222 176.419 176.600 0.068 0.000 0.951 117 K CA -1.263 55.120 56.287 0.160 0.000 0.854 117 K CB 1.216 33.781 32.500 0.108 0.000 1.424 117 K HN 0.531 nan 8.250 nan 0.000 0.427 118 G N 1.892 110.701 108.800 0.016 0.000 2.539 118 G HA2 0.415 4.375 3.960 0.000 0.000 0.258 118 G HA3 0.415 4.375 3.960 0.000 0.000 0.258 118 G C -2.194 172.635 174.900 -0.119 0.000 1.202 118 G CA -1.180 43.844 45.100 -0.128 0.000 0.851 118 G HN 0.538 nan 8.290 nan 0.000 0.556 119 P HA 0.213 nan 4.420 nan 0.000 0.274 119 P C -0.449 176.784 177.300 -0.111 0.000 1.256 119 P CA -0.307 62.758 63.100 -0.058 0.000 0.795 119 P CB 1.505 33.161 31.700 -0.074 0.000 1.038 120 S N -0.225 115.385 115.700 -0.150 0.000 2.454 120 S HA 0.436 4.906 4.470 0.000 0.000 0.306 120 S C -0.716 173.585 174.600 -0.498 0.000 1.100 120 S CA -0.665 57.333 58.200 -0.338 0.000 1.087 120 S CB 0.227 63.208 63.200 -0.365 0.000 1.019 120 S HN 0.184 nan 8.310 nan 0.000 0.480 121 V N 6.015 125.611 119.914 -0.530 0.000 2.384 121 V HA 0.578 4.698 4.120 0.000 0.000 0.287 121 V C -1.066 174.749 176.094 -0.465 0.000 1.020 121 V CA -0.555 61.500 62.300 -0.409 0.000 0.850 121 V CB 0.711 32.406 31.823 -0.214 0.000 0.987 121 V HN 0.774 nan 8.190 nan 0.000 0.436 122 F N 6.037 125.995 119.950 0.014 0.000 2.508 122 F HA 0.658 5.185 4.527 0.000 0.000 0.325 122 F C -2.114 173.706 175.800 0.033 0.000 1.090 122 F CA -2.872 55.141 58.000 0.021 0.000 0.945 122 F CB 2.022 41.035 39.000 0.023 0.000 1.156 122 F HN 0.282 nan 8.300 nan 0.000 0.463 123 P HA 0.289 nan 4.420 nan 0.000 0.282 123 P C -0.931 176.463 177.300 0.157 0.000 1.249 123 P CA -0.237 62.969 63.100 0.175 0.000 0.806 123 P CB 1.580 33.369 31.700 0.148 0.000 0.984 124 L N 2.154 123.467 121.223 0.151 0.000 2.371 124 L HA 0.389 4.729 4.340 0.000 0.000 0.262 124 L C 0.898 177.819 176.870 0.085 0.000 1.054 124 L CA -0.900 54.003 54.840 0.105 0.000 0.924 124 L CB 0.629 42.750 42.059 0.104 0.000 1.295 124 L HN 0.410 nan 8.230 nan 0.000 0.441 125 A N 4.983 127.845 122.820 0.069 0.000 2.587 125 A HA 0.313 4.633 4.320 0.000 0.000 0.233 125 A C -1.936 175.665 177.584 0.029 0.000 1.049 125 A CA -0.253 51.818 52.037 0.056 0.000 0.754 125 A CB -0.326 18.702 19.000 0.046 0.000 0.977 125 A HN 0.437 nan 8.150 nan 0.000 0.509 126 P HA 0.491 nan 4.420 nan 0.000 0.344 126 P C -0.360 176.943 177.300 0.005 0.000 1.282 126 P CA -0.021 63.076 63.100 -0.004 0.000 0.769 126 P CB 0.855 32.538 31.700 -0.028 0.000 1.561 127 S N -2.074 113.625 115.700 -0.002 0.000 2.913 127 S HA -0.094 4.376 4.470 0.000 0.000 0.856 127 S C 0.857 175.457 174.600 0.000 0.000 0.913 127 S CA 0.518 58.721 58.200 0.004 0.000 1.428 127 S CB -1.693 61.516 63.200 0.016 0.000 1.022 127 S HN 0.733 nan 8.310 nan 0.000 0.260 128 S N 3.034 118.733 115.700 -0.002 0.000 2.859 128 S HA -0.271 4.199 4.470 0.000 0.000 0.245 128 S C 1.028 175.624 174.600 -0.006 0.000 1.352 128 S CA 1.555 59.754 58.200 -0.003 0.000 2.857 128 S CB -0.998 62.203 63.200 0.000 0.000 1.421 128 S HN 0.894 nan 8.310 nan 0.000 0.495 129 K N 1.840 122.236 120.400 -0.006 0.000 2.643 129 K HA 0.250 4.571 4.320 0.000 0.000 0.193 129 K C 0.163 176.755 176.600 -0.013 0.000 1.027 129 K CA 0.511 56.793 56.287 -0.009 0.000 1.033 129 K CB -0.163 32.332 32.500 -0.008 0.000 0.827 129 K HN 0.495 nan 8.250 nan 0.000 0.500 130 S N 0.082 115.772 115.700 -0.016 0.000 2.589 130 S HA 0.045 4.515 4.470 0.000 0.000 0.210 130 S C -0.597 173.987 174.600 -0.026 0.000 0.803 130 S CA -0.680 57.506 58.200 -0.023 0.000 1.061 130 S CB 0.863 64.044 63.200 -0.031 0.000 1.637 130 S HN 0.343 nan 8.310 nan 0.000 0.462 131 T N -2.123 112.420 114.554 -0.017 0.000 2.889 131 T HA 0.744 5.094 4.350 0.000 0.000 0.315 131 T C -0.178 174.516 174.700 -0.010 0.000 1.291 131 T CA -0.496 61.595 62.100 -0.016 0.000 1.028 131 T CB 2.023 70.884 68.868 -0.013 0.000 1.235 131 T HN -0.114 nan 8.240 nan 0.000 0.491 132 S N 0.261 115.956 115.700 -0.009 0.000 3.004 132 S HA 0.611 5.081 4.470 0.000 0.000 0.244 132 S C 0.399 174.997 174.600 -0.004 0.000 0.870 132 S CA 0.472 58.669 58.200 -0.005 0.000 1.267 132 S CB -0.543 62.655 63.200 -0.003 0.000 1.208 132 S HN 1.633 nan 8.310 nan 0.000 0.624 133 G N 0.253 109.050 108.800 -0.005 0.000 2.498 133 G HA2 0.362 4.322 3.960 0.000 0.000 0.181 133 G HA3 0.362 4.322 3.960 0.000 0.000 0.181 133 G C 0.239 175.137 174.900 -0.004 0.000 1.169 133 G CA 0.177 45.275 45.100 -0.004 0.000 0.992 133 G HN 0.471 nan 8.290 nan 0.000 0.490 134 G N 0.815 109.613 108.800 -0.004 0.000 3.374 134 G HA2 0.490 4.450 3.960 0.000 0.000 0.252 134 G HA3 0.490 4.450 3.960 0.000 0.000 0.252 134 G C 0.379 175.275 174.900 -0.007 0.000 1.326 134 G CA 1.410 46.508 45.100 -0.003 0.000 1.133 134 G HN 1.468 nan 8.290 nan 0.000 0.528 135 T N -3.602 110.944 114.554 -0.014 0.000 2.932 135 T HA 0.732 5.082 4.350 0.000 0.000 0.318 135 T C -0.773 173.906 174.700 -0.035 0.000 1.265 135 T CA -0.410 61.674 62.100 -0.027 0.000 1.036 135 T CB 2.243 71.093 68.868 -0.031 0.000 1.209 135 T HN 0.610 nan 8.240 nan 0.000 0.484 136 A N 1.012 123.797 122.820 -0.059 0.000 2.413 136 A HA 0.999 5.319 4.320 0.000 0.000 0.307 136 A C -0.371 177.148 177.584 -0.109 0.000 1.087 136 A CA -0.827 51.169 52.037 -0.068 0.000 0.750 136 A CB 1.440 20.404 19.000 -0.060 0.000 1.296 136 A HN 1.693 nan 8.150 nan 0.000 0.423 137 A N 0.973 123.738 122.820 -0.092 0.000 2.331 137 A HA 0.773 5.093 4.320 0.000 0.000 0.320 137 A C -0.790 176.728 177.584 -0.109 0.000 1.138 137 A CA -0.398 51.574 52.037 -0.107 0.000 0.790 137 A CB 0.324 19.287 19.000 -0.061 0.000 1.206 137 A HN 2.021 nan 8.150 nan 0.000 0.470 138 L N 0.004 121.131 121.223 -0.161 0.000 2.540 138 L HA 1.066 5.406 4.340 0.000 0.000 0.256 138 L C -0.005 176.816 176.870 -0.081 0.000 1.001 138 L CA 0.100 54.879 54.840 -0.102 0.000 0.843 138 L CB 1.255 43.240 42.059 -0.122 0.000 1.436 138 L HN 1.151 nan 8.230 nan 0.000 0.410 139 G N -1.069 107.806 108.800 0.125 0.000 2.694 139 G HA2 0.620 4.580 3.960 0.000 0.000 0.246 139 G HA3 0.620 4.580 3.960 0.000 0.000 0.246 139 G C -1.746 173.439 174.900 0.476 0.000 1.205 139 G CA -0.143 45.197 45.100 0.400 0.000 0.891 139 G HN 0.828 nan 8.290 nan 0.000 0.515 140 c N -0.745 118.073 118.600 0.363 0.000 2.880 140 c HA 0.692 5.262 4.570 0.000 0.000 0.320 140 c C -1.032 173.145 174.090 0.144 0.000 1.176 140 c CA -0.538 55.902 56.329 0.185 0.000 1.390 140 c CB 1.002 43.522 42.510 0.016 0.000 1.846 140 c HN 0.766 nan 8.230 nan 0.000 0.478 141 L N 4.054 125.363 121.223 0.142 0.000 2.276 141 L HA 0.672 5.012 4.340 0.000 0.000 0.286 141 L C -0.601 176.335 176.870 0.110 0.000 1.024 141 L CA 0.156 55.088 54.840 0.153 0.000 0.826 141 L CB 1.112 43.309 42.059 0.229 0.000 1.211 141 L HN 0.507 nan 8.230 nan 0.000 0.422 142 V N 5.287 125.263 119.914 0.103 0.000 2.270 142 V HA 0.359 4.479 4.120 0.000 0.000 0.263 142 V C 0.206 176.408 176.094 0.181 0.000 1.066 142 V CA -0.636 61.716 62.300 0.085 0.000 0.857 142 V CB 0.400 32.270 31.823 0.078 0.000 1.099 142 V HN 0.749 nan 8.190 nan 0.000 0.476 143 K N 3.348 123.822 120.400 0.123 0.000 2.110 143 K HA 0.361 4.681 4.320 0.000 0.000 0.263 143 K C -0.127 176.549 176.600 0.127 0.000 0.975 143 K CA -0.319 56.055 56.287 0.147 0.000 0.895 143 K CB 0.780 33.395 32.500 0.191 0.000 1.060 143 K HN 0.605 nan 8.250 nan 0.000 0.448 144 D N 2.875 123.327 120.400 0.087 0.000 3.142 144 D HA -0.254 4.386 4.640 0.000 0.000 0.221 144 D C -1.156 175.199 176.300 0.090 0.000 1.193 144 D CA 1.336 55.360 54.000 0.041 0.000 0.900 144 D CB -1.058 39.765 40.800 0.038 0.000 0.886 144 D HN 0.521 nan 8.370 nan 0.000 0.399 145 Y N -0.645 119.696 120.300 0.069 0.000 2.576 145 Y HA 0.804 5.354 4.550 0.000 0.000 0.346 145 Y C -1.332 174.721 175.900 0.255 0.000 1.018 145 Y CA -1.880 56.206 58.100 -0.024 0.000 1.050 145 Y CB 1.666 39.960 38.460 -0.276 0.000 1.280 145 Y HN 0.030 nan 8.280 nan 0.000 0.474 146 F N 3.919 124.022 119.950 0.254 0.000 2.639 146 F HA 0.650 5.177 4.527 0.000 0.000 0.320 146 F C -3.078 172.966 175.800 0.407 0.000 1.128 146 F CA -1.738 56.468 58.000 0.343 0.000 1.037 146 F CB 2.356 41.471 39.000 0.193 0.000 1.288 146 F HN 0.480 nan 8.300 nan 0.000 0.463 147 P HA 0.280 nan 4.420 nan 0.000 0.336 147 P C -0.987 176.271 177.300 -0.070 0.000 1.288 147 P CA -0.259 62.406 63.100 -0.725 0.000 0.766 147 P CB 1.304 32.365 31.700 -1.065 0.000 1.461 148 E N 0.215 120.228 120.200 -0.311 0.000 2.392 148 E HA 0.258 4.608 4.350 0.000 0.000 0.259 148 E C -1.706 174.804 176.600 -0.149 0.000 1.108 148 E CA -0.805 55.482 56.400 -0.187 0.000 0.916 148 E CB -0.203 29.284 29.700 -0.356 0.000 0.989 148 E HN 0.438 nan 8.360 nan 0.000 0.432 149 P HA 0.384 nan 4.420 nan 0.000 0.295 149 P C -1.057 176.156 177.300 -0.146 0.000 1.303 149 P CA -0.644 62.398 63.100 -0.097 0.000 0.907 149 P CB 1.488 33.134 31.700 -0.090 0.000 1.322 150 V N -3.944 115.858 119.914 -0.187 0.000 2.864 150 V HA 0.787 4.907 4.120 0.000 0.000 0.314 150 V C -0.398 175.612 176.094 -0.139 0.000 1.073 150 V CA -0.446 61.707 62.300 -0.245 0.000 0.956 150 V CB 1.424 32.958 31.823 -0.482 0.000 1.023 150 V HN 0.528 nan 8.190 nan 0.000 0.435 151 T N 2.530 117.010 114.554 -0.123 0.000 2.885 151 T HA 0.714 5.064 4.350 0.000 0.000 0.285 151 T C -0.898 173.746 174.700 -0.093 0.000 1.019 151 T CA -0.432 61.619 62.100 -0.082 0.000 1.010 151 T CB 1.654 70.478 68.868 -0.073 0.000 1.022 151 T HN 1.140 nan 8.240 nan 0.000 0.466 152 V N 3.331 123.204 119.914 -0.067 0.000 2.655 152 V HA 0.745 4.865 4.120 0.000 0.000 0.301 152 V C -0.800 175.244 176.094 -0.084 0.000 1.082 152 V CA -0.351 61.878 62.300 -0.118 0.000 0.899 152 V CB 1.743 33.504 31.823 -0.102 0.000 1.014 152 V HN 1.087 nan 8.190 nan 0.000 0.429 153 S N 4.872 120.473 115.700 -0.165 0.000 2.671 153 S HA 0.873 5.343 4.470 0.000 0.000 0.299 153 S C -1.514 172.954 174.600 -0.220 0.000 1.116 153 S CA -0.789 57.384 58.200 -0.045 0.000 0.912 153 S CB 1.896 65.098 63.200 0.003 0.000 1.130 153 S HN 0.710 nan 8.310 nan 0.000 0.501 154 W N 0.522 121.851 121.300 0.048 0.000 2.736 154 W HA 0.556 5.216 4.660 0.000 0.000 0.335 154 W C -0.063 176.495 176.519 0.065 0.000 1.059 154 W CA -0.457 56.930 57.345 0.069 0.000 1.226 154 W CB 0.673 30.189 29.460 0.093 0.000 1.416 154 W HN 0.798 nan 8.180 nan 0.000 0.505 155 N N 1.518 120.378 118.700 0.266 0.000 2.710 155 N HA -0.248 4.492 4.740 0.000 0.000 0.249 155 N C 0.113 175.683 175.510 0.099 0.000 1.059 155 N CA 1.740 54.888 53.050 0.162 0.000 0.720 155 N CB -1.630 36.961 38.487 0.174 0.000 0.983 155 N HN 0.565 nan 8.380 nan 0.000 0.544 156 S N -2.836 112.903 115.700 0.065 0.000 3.635 156 S HA -0.116 4.354 4.470 0.000 0.000 0.328 156 S C 1.214 175.843 174.600 0.048 0.000 1.135 156 S CA 1.707 59.928 58.200 0.034 0.000 0.942 156 S CB -1.584 61.629 63.200 0.022 0.000 0.930 156 S HN 1.623 nan 8.310 nan 0.000 0.512 157 G N -0.763 108.085 108.800 0.080 0.000 2.157 157 G HA2 -0.092 3.868 3.960 0.000 0.000 0.239 157 G HA3 -0.092 3.868 3.960 0.000 0.000 0.239 157 G C 0.737 175.687 174.900 0.084 0.000 0.982 157 G CA 0.904 46.052 45.100 0.080 0.000 0.650 157 G HN 1.646 nan 8.290 nan 0.000 0.527 158 A N -0.781 122.096 122.820 0.095 0.000 1.943 158 A HA 0.607 4.927 4.320 0.000 0.000 0.213 158 A C 1.343 178.985 177.584 0.098 0.000 1.181 158 A CA 1.502 53.587 52.037 0.081 0.000 0.653 158 A CB 0.061 19.103 19.000 0.069 0.000 0.833 158 A HN 1.291 nan 8.150 nan 0.000 0.451 159 L N 2.406 123.718 121.223 0.148 0.000 2.358 159 L HA 0.371 4.711 4.340 0.000 0.000 0.274 159 L C 0.209 177.153 176.870 0.123 0.000 1.136 159 L CA 0.701 55.628 54.840 0.144 0.000 0.970 159 L CB 0.118 42.303 42.059 0.210 0.000 1.314 159 L HN 0.208 nan 8.230 nan 0.000 0.427 160 T N 0.158 114.757 114.554 0.075 0.000 3.327 160 T HA 0.573 4.923 4.350 0.000 0.000 0.373 160 T C -0.158 174.552 174.700 0.018 0.000 1.589 160 T CA -0.377 61.758 62.100 0.057 0.000 1.497 160 T CB 0.101 69.004 68.868 0.058 0.000 1.032 160 T HN 0.476 nan 8.240 nan 0.000 0.640 161 S N 1.104 116.798 115.700 -0.011 0.000 2.428 161 S HA 0.541 5.011 4.470 0.000 0.000 0.269 161 S C 0.829 175.392 174.600 -0.061 0.000 1.026 161 S CA 0.294 58.478 58.200 -0.027 0.000 1.019 161 S CB 0.028 63.221 63.200 -0.011 0.000 1.191 161 S HN 1.914 nan 8.310 nan 0.000 0.429 162 G N 2.127 110.888 108.800 -0.065 0.000 2.176 162 G HA2 -0.205 3.756 3.960 0.000 0.000 0.232 162 G HA3 -0.205 3.756 3.960 0.000 0.000 0.232 162 G C 0.015 174.854 174.900 -0.102 0.000 0.986 162 G CA 0.023 45.073 45.100 -0.083 0.000 0.643 162 G HN 1.227 nan 8.290 nan 0.000 0.522 163 V N 0.610 120.470 119.914 -0.090 0.000 2.649 163 V HA 0.606 4.726 4.120 0.000 0.000 0.292 163 V C 0.325 176.466 176.094 0.078 0.000 1.055 163 V CA 0.120 62.383 62.300 -0.062 0.000 1.023 163 V CB 1.624 33.444 31.823 -0.006 0.000 0.992 163 V HN 0.457 nan 8.190 nan 0.000 0.480 164 H N 1.782 120.869 119.070 0.028 0.000 3.198 164 H HA 0.294 4.850 4.556 0.000 0.000 0.317 164 H C -0.852 174.546 175.328 0.117 0.000 1.178 164 H CA -0.498 55.546 56.048 -0.008 0.000 1.609 164 H CB 0.936 30.655 29.762 -0.071 0.000 1.819 164 H HN 0.672 nan 8.280 nan 0.000 0.533 165 T N 5.672 120.425 114.554 0.331 0.000 2.728 165 T HA 0.170 4.520 4.350 0.000 0.000 0.296 165 T C -0.198 174.637 174.700 0.225 0.000 0.940 165 T CA -0.222 62.068 62.100 0.316 0.000 1.013 165 T CB -0.158 68.857 68.868 0.244 0.000 0.912 165 T HN 0.219 nan 8.240 nan 0.000 0.484 166 F N 4.021 124.010 119.950 0.065 0.000 2.389 166 F HA 0.385 4.912 4.527 0.000 0.000 0.337 166 F C -1.654 174.200 175.800 0.089 0.000 1.112 166 F CA -2.525 55.496 58.000 0.036 0.000 1.192 166 F CB -0.137 38.832 39.000 -0.052 0.000 1.185 166 F HN 0.343 nan 8.300 nan 0.000 0.552 167 P HA 0.156 nan 4.420 nan 0.000 0.267 167 P C -0.850 176.582 177.300 0.221 0.000 1.200 167 P CA -0.181 63.034 63.100 0.192 0.000 0.772 167 P CB 0.480 32.272 31.700 0.153 0.000 0.855 168 A N 2.739 125.690 122.820 0.218 0.000 2.425 168 A HA 0.305 4.625 4.320 0.000 0.000 0.242 168 A C -0.103 177.630 177.584 0.249 0.000 1.077 168 A CA -0.155 52.038 52.037 0.260 0.000 0.781 168 A CB 0.131 19.314 19.000 0.305 0.000 1.020 168 A HN 0.446 nan 8.150 nan 0.000 0.494 169 V N 3.370 123.410 119.914 0.209 0.000 2.435 169 V HA 0.547 4.667 4.120 0.000 0.000 0.290 169 V C -0.735 175.404 176.094 0.074 0.000 1.030 169 V CA -0.820 61.559 62.300 0.133 0.000 0.881 169 V CB 1.357 33.225 31.823 0.075 0.000 0.983 169 V HN 0.921 nan 8.190 nan 0.000 0.445 170 L N 7.756 128.973 121.223 -0.010 0.000 2.260 170 L HA 0.526 4.866 4.340 0.000 0.000 0.289 170 L C 0.016 176.783 176.870 -0.172 0.000 1.057 170 L CA 0.263 54.941 54.840 -0.270 0.000 0.811 170 L CB 1.243 43.136 42.059 -0.277 0.000 1.184 170 L HN 0.851 nan 8.230 nan 0.000 0.429 171 Q N 2.283 121.965 119.800 -0.197 0.000 2.257 171 Q HA 0.382 4.722 4.340 0.000 0.000 0.262 171 Q C 0.792 176.714 176.000 -0.129 0.000 0.997 171 Q CA -0.069 55.661 55.803 -0.122 0.000 0.873 171 Q CB 1.236 29.922 28.738 -0.088 0.000 1.312 171 Q HN 0.759 nan 8.270 nan 0.000 0.450 172 S N 1.298 116.946 115.700 -0.088 0.000 2.434 172 S HA -0.315 4.155 4.470 0.000 0.000 0.243 172 S C 1.785 176.327 174.600 -0.097 0.000 1.045 172 S CA 1.975 60.127 58.200 -0.080 0.000 1.019 172 S CB -0.938 62.229 63.200 -0.055 0.000 0.811 172 S HN 0.816 nan 8.310 nan 0.000 0.485 173 S N 0.813 116.451 115.700 -0.104 0.000 2.474 173 S HA 0.315 4.785 4.470 0.000 0.000 0.235 173 S C 1.800 176.301 174.600 -0.165 0.000 0.997 173 S CA 0.926 59.059 58.200 -0.111 0.000 0.949 173 S CB -0.872 62.273 63.200 -0.091 0.000 0.766 173 S HN 1.655 nan 8.310 nan 0.000 0.517 174 G N 0.394 109.069 108.800 -0.208 0.000 2.213 174 G HA2 -0.197 3.763 3.960 0.000 0.000 0.236 174 G HA3 -0.197 3.763 3.960 0.000 0.000 0.236 174 G C -0.041 174.632 174.900 -0.377 0.000 0.991 174 G CA 0.164 45.083 45.100 -0.301 0.000 0.629 174 G HN 0.544 nan 8.290 nan 0.000 0.517 175 L N -0.095 120.963 121.223 -0.275 0.000 2.375 175 L HA 0.734 5.074 4.340 0.000 0.000 0.268 175 L C 0.557 177.244 176.870 -0.305 0.000 1.058 175 L CA -1.439 53.289 54.840 -0.187 0.000 0.803 175 L CB 0.706 42.709 42.059 -0.095 0.000 1.212 175 L HN 0.070 nan 8.230 nan 0.000 0.451 176 Y N -0.463 119.650 120.300 -0.311 0.000 2.432 176 Y HA 0.520 5.070 4.550 0.000 0.000 0.322 176 Y C 0.262 175.895 175.900 -0.445 0.000 1.246 176 Y CA -0.389 57.432 58.100 -0.466 0.000 1.268 176 Y CB 1.902 39.863 38.460 -0.831 0.000 1.276 176 Y HN 0.440 nan 8.280 nan 0.000 0.499 177 S N 1.625 117.330 115.700 0.008 0.000 2.543 177 S HA 0.694 5.164 4.470 0.000 0.000 0.273 177 S C -1.850 172.874 174.600 0.207 0.000 1.152 177 S CA -0.770 57.509 58.200 0.132 0.000 0.910 177 S CB 1.378 64.629 63.200 0.085 0.000 1.105 177 S HN 0.532 nan 8.310 nan 0.000 0.465 178 L N -0.303 121.078 121.223 0.263 0.000 2.479 178 L HA 1.024 5.364 4.340 0.000 0.000 0.255 178 L C -0.679 176.294 176.870 0.173 0.000 1.026 178 L CA -0.554 54.421 54.840 0.224 0.000 0.842 178 L CB 1.490 43.715 42.059 0.276 0.000 1.444 178 L HN 0.471 nan 8.230 nan 0.000 0.409 179 S N -0.247 115.542 115.700 0.149 0.000 2.569 179 S HA 0.813 5.283 4.470 0.000 0.000 0.280 179 S C -1.031 173.705 174.600 0.226 0.000 1.111 179 S CA -0.684 57.592 58.200 0.125 0.000 0.887 179 S CB 1.761 64.964 63.200 0.004 0.000 1.095 179 S HN 0.866 nan 8.310 nan 0.000 0.476 180 S N 1.028 116.897 115.700 0.282 0.000 2.500 180 S HA 0.774 5.244 4.470 0.000 0.000 0.301 180 S C -1.149 173.714 174.600 0.440 0.000 1.092 180 S CA -0.544 57.919 58.200 0.438 0.000 1.030 180 S CB 1.238 64.757 63.200 0.532 0.000 1.031 180 S HN 0.609 nan 8.310 nan 0.000 0.483 181 V N 5.422 125.537 119.914 0.335 0.000 2.735 181 V HA 0.850 4.970 4.120 0.000 0.000 0.310 181 V C -1.265 174.782 176.094 -0.078 0.000 1.061 181 V CA -0.317 62.056 62.300 0.121 0.000 0.913 181 V CB 2.019 33.911 31.823 0.117 0.000 1.005 181 V HN 0.755 nan 8.190 nan 0.000 0.428 182 V N 4.317 124.028 119.914 -0.339 0.000 2.789 182 V HA 0.578 4.698 4.120 0.000 0.000 0.311 182 V C -0.229 175.660 176.094 -0.343 0.000 1.073 182 V CA -0.498 61.520 62.300 -0.471 0.000 0.921 182 V CB 2.573 33.814 31.823 -0.969 0.000 1.009 182 V HN 0.931 nan 8.190 nan 0.000 0.426 183 T N 4.069 118.477 114.554 -0.242 0.000 2.770 183 T HA 0.679 5.029 4.350 0.000 0.000 0.283 183 T C -0.351 174.235 174.700 -0.189 0.000 0.988 183 T CA -0.412 61.580 62.100 -0.180 0.000 0.957 183 T CB 1.293 70.106 68.868 -0.092 0.000 0.930 183 T HN 0.758 nan 8.240 nan 0.000 0.443 184 V N 1.652 121.441 119.914 -0.207 0.000 3.102 184 V HA 0.795 4.915 4.120 0.000 0.000 0.312 184 V C -3.095 172.959 176.094 -0.067 0.000 1.135 184 V CA -3.488 58.725 62.300 -0.145 0.000 1.022 184 V CB 1.645 33.323 31.823 -0.241 0.000 1.056 184 V HN 0.429 nan 8.190 nan 0.000 0.436 185 P HA 0.243 nan 4.420 nan 0.000 0.268 185 P C 0.459 177.773 177.300 0.024 0.000 1.205 185 P CA 0.252 63.359 63.100 0.011 0.000 0.771 185 P CB 0.778 32.495 31.700 0.029 0.000 0.858 186 S N 0.538 116.246 115.700 0.014 0.000 2.660 186 S HA -0.051 4.419 4.470 0.000 0.000 0.223 186 S C 1.367 175.987 174.600 0.033 0.000 0.963 186 S CA 0.760 58.972 58.200 0.021 0.000 0.932 186 S CB -0.665 62.541 63.200 0.009 0.000 0.775 186 S HN 0.581 nan 8.310 nan 0.000 0.531 187 S N 0.376 116.098 115.700 0.036 0.000 2.556 187 S HA 0.116 4.586 4.470 0.000 0.000 0.216 187 S C 1.255 175.883 174.600 0.046 0.000 0.970 187 S CA 0.228 58.449 58.200 0.034 0.000 0.912 187 S CB 0.059 63.274 63.200 0.025 0.000 0.790 187 S HN 0.407 nan 8.310 nan 0.000 0.504 188 S N 0.022 115.766 115.700 0.074 0.000 2.632 188 S HA 0.291 4.761 4.470 0.000 0.000 0.237 188 S C 1.195 175.878 174.600 0.139 0.000 1.037 188 S CA -0.218 58.037 58.200 0.091 0.000 1.009 188 S CB -0.327 62.944 63.200 0.118 0.000 0.974 188 S HN 0.242 nan 8.310 nan 0.000 0.544 189 L N 3.282 124.596 121.223 0.151 0.000 1.997 189 L HA 0.038 4.378 4.340 0.000 0.000 0.216 189 L C 2.276 179.224 176.870 0.131 0.000 1.074 189 L CA 2.457 57.407 54.840 0.182 0.000 0.763 189 L CB -1.169 40.952 42.059 0.104 0.000 0.890 189 L HN 0.480 nan 8.230 nan 0.000 0.434 190 G N -3.409 105.435 108.800 0.074 0.000 2.712 190 G HA2 -0.038 3.922 3.960 0.000 0.000 0.212 190 G HA3 -0.038 3.922 3.960 0.000 0.000 0.212 190 G C 1.170 176.084 174.900 0.023 0.000 1.142 190 G CA 0.859 45.987 45.100 0.047 0.000 0.789 190 G HN 0.454 nan 8.290 nan 0.000 0.535 191 T N 0.021 114.584 114.554 0.015 0.000 3.207 191 T HA 0.090 4.440 4.350 0.000 0.000 0.229 191 T C 0.943 175.600 174.700 -0.071 0.000 0.999 191 T CA 0.135 62.225 62.100 -0.016 0.000 1.386 191 T CB -0.236 68.627 68.868 -0.008 0.000 1.130 191 T HN 0.220 nan 8.240 nan 0.000 0.435 192 Q N 2.904 122.632 119.800 -0.120 0.000 2.263 192 Q HA 0.096 4.436 4.340 0.000 0.000 0.289 192 Q C -0.786 174.900 176.000 -0.523 0.000 1.061 192 Q CA 0.561 56.187 55.803 -0.294 0.000 0.927 192 Q CB -0.032 28.508 28.738 -0.331 0.000 1.154 192 Q HN 0.264 nan 8.270 nan 0.000 0.378 193 T N 5.211 119.519 114.554 -0.409 0.000 2.897 193 T HA 0.317 4.667 4.350 0.000 0.000 0.294 193 T C -0.944 173.475 174.700 -0.468 0.000 1.004 193 T CA 0.045 61.957 62.100 -0.313 0.000 1.106 193 T CB 0.172 68.970 68.868 -0.116 0.000 0.949 193 T HN 0.395 nan 8.240 nan 0.000 0.520 194 Y N 2.046 122.416 120.300 0.116 0.000 2.328 194 Y HA 0.597 5.147 4.550 0.000 0.000 0.336 194 Y C 0.130 176.177 175.900 0.245 0.000 0.960 194 Y CA -1.156 57.063 58.100 0.200 0.000 1.134 194 Y CB 0.980 39.555 38.460 0.191 0.000 1.166 194 Y HN 0.437 nan 8.280 nan 0.000 0.464 195 I N 3.956 124.768 120.570 0.404 0.000 2.499 195 I HA 0.353 4.523 4.170 0.000 0.000 0.288 195 I C -0.740 175.397 176.117 0.034 0.000 1.048 195 I CA -0.904 60.513 61.300 0.194 0.000 1.062 195 I CB 1.410 39.460 38.000 0.083 0.000 1.238 195 I HN 0.689 nan 8.210 nan 0.000 0.426 196 c N 3.361 121.751 118.600 -0.349 0.000 2.330 196 c HA 0.621 5.191 4.570 0.000 0.000 0.344 196 c C -0.260 173.532 174.090 -0.497 0.000 1.273 196 c CA -0.713 55.024 56.329 -0.986 0.000 1.879 196 c CB -0.271 41.310 42.510 -1.549 0.000 2.376 196 c HN 0.788 nan 8.230 nan 0.000 0.534 197 N N 2.196 120.635 118.700 -0.436 0.000 2.424 197 N HA 0.610 5.350 4.740 0.000 0.000 0.271 197 N C -1.012 174.354 175.510 -0.238 0.000 0.985 197 N CA -0.474 52.428 53.050 -0.245 0.000 0.921 197 N CB 1.828 40.223 38.487 -0.153 0.000 1.149 197 N HN 0.656 nan 8.380 nan 0.000 0.492 198 V N 2.029 121.830 119.914 -0.190 0.000 2.495 198 V HA 0.476 4.596 4.120 0.000 0.000 0.298 198 V C -0.425 175.597 176.094 -0.121 0.000 1.031 198 V CA -0.777 61.424 62.300 -0.165 0.000 0.871 198 V CB 1.535 33.255 31.823 -0.170 0.000 0.988 198 V HN 0.683 nan 8.190 nan 0.000 0.432 199 N N 2.333 120.967 118.700 -0.110 0.000 2.296 199 N HA 0.337 5.077 4.740 0.000 0.000 0.294 199 N C -1.229 174.237 175.510 -0.072 0.000 1.033 199 N CA -0.446 52.555 53.050 -0.081 0.000 0.839 199 N CB 1.681 40.120 38.487 -0.080 0.000 1.395 199 N HN 0.869 nan 8.380 nan 0.000 0.479 200 H N 4.204 123.180 119.070 -0.158 0.000 2.541 200 H HA 0.202 4.758 4.556 0.000 0.000 0.246 200 H C 0.253 175.517 175.328 -0.108 0.000 1.341 200 H CA -0.382 55.560 56.048 -0.177 0.000 1.469 200 H CB 0.698 30.341 29.762 -0.199 0.000 1.472 200 H HN 0.453 nan 8.280 nan 0.000 0.503 201 K N 2.362 122.577 120.400 -0.308 0.000 2.113 201 K HA -0.082 4.239 4.320 0.000 0.000 0.208 201 K C -1.005 175.419 176.600 -0.294 0.000 1.047 201 K CA 0.883 57.025 56.287 -0.241 0.000 0.928 201 K CB -0.886 31.504 32.500 -0.184 0.000 0.716 201 K HN 0.521 nan 8.250 nan 0.000 0.446 202 P HA -0.122 nan 4.420 nan 0.000 0.215 202 P C 1.307 178.527 177.300 -0.132 0.000 1.153 202 P CA 1.687 64.575 63.100 -0.354 0.000 0.853 202 P CB 0.015 31.435 31.700 -0.466 0.000 0.788 203 S N -2.932 112.748 115.700 -0.033 0.000 2.540 203 S HA 0.096 4.566 4.470 0.000 0.000 0.218 203 S C 0.652 175.305 174.600 0.089 0.000 0.977 203 S CA -0.014 58.287 58.200 0.169 0.000 0.918 203 S CB -1.167 62.253 63.200 0.367 0.000 0.806 203 S HN 0.166 nan 8.310 nan 0.000 0.496 204 N N 0.396 119.108 118.700 0.020 0.000 2.771 204 N HA -0.130 4.610 4.740 0.000 0.000 0.249 204 N C -1.397 174.127 175.510 0.024 0.000 1.069 204 N CA 0.719 53.769 53.050 0.001 0.000 0.688 204 N CB -1.217 37.270 38.487 0.001 0.000 0.928 204 N HN 0.420 nan 8.380 nan 0.000 0.551 205 T N 1.521 116.104 114.554 0.048 0.000 2.815 205 T HA 0.311 4.661 4.350 0.000 0.000 0.289 205 T C -0.444 174.256 174.700 0.001 0.000 1.000 205 T CA -0.440 61.681 62.100 0.035 0.000 0.958 205 T CB 1.652 70.555 68.868 0.059 0.000 0.944 205 T HN 0.102 nan 8.240 nan 0.000 0.442 206 K N 2.701 123.087 120.400 -0.023 0.000 2.292 206 K HA 0.765 5.085 4.320 0.000 0.000 0.257 206 K C -1.249 175.319 176.600 -0.054 0.000 0.940 206 K CA -0.735 55.525 56.287 -0.044 0.000 0.811 206 K CB 2.015 34.490 32.500 -0.041 0.000 1.120 206 K HN 0.322 nan 8.250 nan 0.000 0.428 207 V N 2.489 122.358 119.914 -0.075 0.000 2.841 207 V HA 0.319 4.439 4.120 0.000 0.000 0.310 207 V C -1.246 174.790 176.094 -0.096 0.000 1.090 207 V CA -1.024 61.227 62.300 -0.082 0.000 0.930 207 V CB 2.338 34.102 31.823 -0.099 0.000 1.014 207 V HN 0.716 nan 8.190 nan 0.000 0.425 208 D N 2.837 123.190 120.400 -0.079 0.000 2.502 208 D HA 0.673 5.313 4.640 0.000 0.000 0.249 208 D C -0.709 175.554 176.300 -0.062 0.000 1.092 208 D CA -0.534 53.417 54.000 -0.080 0.000 0.839 208 D CB 2.380 43.148 40.800 -0.054 0.000 1.264 208 D HN 0.421 nan 8.370 nan 0.000 0.511 209 K N 1.475 121.834 120.400 -0.068 0.000 2.507 209 K HA 0.322 4.642 4.320 0.000 0.000 0.251 209 K C -0.837 175.775 176.600 0.020 0.000 0.943 209 K CA -0.624 55.649 56.287 -0.024 0.000 0.794 209 K CB 1.334 33.816 32.500 -0.030 0.000 1.188 209 K HN 0.073 nan 8.250 nan 0.000 0.428 210 K N 1.942 122.375 120.400 0.055 0.000 2.237 210 K HA 0.384 4.704 4.320 0.000 0.000 0.270 210 K C -0.620 176.066 176.600 0.144 0.000 1.015 210 K CA -0.796 55.553 56.287 0.104 0.000 0.949 210 K CB 1.210 33.758 32.500 0.081 0.000 0.976 210 K HN 0.269 nan 8.250 nan 0.000 0.472 211 V N 2.721 122.767 119.914 0.219 0.000 2.407 211 V HA 0.285 4.405 4.120 0.000 0.000 0.291 211 V C -0.463 175.765 176.094 0.223 0.000 1.018 211 V CA -0.736 61.702 62.300 0.230 0.000 0.842 211 V CB 1.258 33.270 31.823 0.315 0.000 0.996 211 V HN 0.765 nan 8.190 nan 0.000 0.426 212 E N 5.361 125.655 120.200 0.156 0.000 2.369 212 E HA 0.501 4.851 4.350 0.000 0.000 0.270 212 E C -2.729 173.932 176.600 0.101 0.000 0.909 212 E CA -2.027 54.454 56.400 0.136 0.000 0.775 212 E CB 3.036 32.796 29.700 0.100 0.000 1.270 212 E HN 0.428 nan 8.360 nan 0.000 0.445 213 P HA -0.088 nan 4.420 nan 0.000 0.270 213 P C -0.128 177.201 177.300 0.049 0.000 1.227 213 P CA 0.091 63.228 63.100 0.061 0.000 0.788 213 P CB 0.802 32.536 31.700 0.056 0.000 0.926 214 K N -2.158 118.264 120.400 0.037 0.000 10.645 214 K HA -0.109 4.211 4.320 0.000 0.000 0.521 214 K C 0.869 177.487 176.600 0.031 0.000 0.402 214 K CA 1.430 57.734 56.287 0.029 0.000 1.938 214 K CB -2.676 29.841 32.500 0.029 0.000 0.754 214 K HN 0.591 nan 8.250 nan 0.000 1.186 215 S N 0.000 115.723 115.700 0.039 0.000 2.498 215 S HA 0.000 4.470 4.470 0.000 0.000 0.327 215 S CA 0.000 58.225 58.200 0.042 0.000 1.107 215 S CB 0.000 63.225 63.200 0.041 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517