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 3mlt_1_G DATA FIRST_RESID 1 DATA SEQUENCE SYDLTQPPSX VSVSPGQTAS IScSGDKLDD KYVSWYYQRP GQSPVLLMYQ DATA SEQUENCE DFKRPSGIPE RLSGSKSGKT ATLTISGTQS LDEGDYYcQA WDASGTKLTV DATA SEQUENCE LFGDGRLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHKSYScQVT DATA SEQUENCE HEGSTVEKTV APT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 Y N 1.691 121.990 120.300 -0.002 0.000 2.544 2 Y HA 0.523 5.073 4.550 -0.000 0.000 0.330 2 Y C 0.146 176.042 175.900 -0.007 0.000 1.136 2 Y CA -0.949 57.150 58.100 -0.002 0.000 1.417 2 Y CB -0.562 37.898 38.460 -0.000 0.000 1.229 2 Y HN 0.202 nan 8.280 nan 0.000 0.532 3 D N 3.668 124.122 120.400 0.091 0.000 2.378 3 D HA 0.298 4.938 4.640 -0.000 0.000 0.238 3 D C -0.700 175.643 176.300 0.071 0.000 1.180 3 D CA -0.149 53.876 54.000 0.041 0.000 0.895 3 D CB 0.714 41.545 40.800 0.052 0.000 1.192 3 D HN 0.580 nan 8.370 nan 0.000 0.438 4 L N 0.859 122.102 121.223 0.033 0.000 2.362 4 L HA 0.378 4.718 4.340 -0.000 0.000 0.275 4 L C -0.397 176.506 176.870 0.055 0.000 0.998 4 L CA -0.776 54.090 54.840 0.044 0.000 0.820 4 L CB 2.080 44.131 42.059 -0.013 0.000 1.270 4 L HN 0.418 nan 8.230 nan 0.000 0.415 5 T N 2.737 117.330 114.554 0.065 0.000 2.758 5 T HA 0.455 4.805 4.350 -0.000 0.000 0.285 5 T C -0.485 174.264 174.700 0.082 0.000 0.981 5 T CA -0.399 61.742 62.100 0.068 0.000 0.965 5 T CB 1.453 70.358 68.868 0.063 0.000 0.927 5 T HN 0.485 nan 8.240 nan 0.000 0.448 6 Q N 2.862 122.713 119.800 0.086 0.000 2.397 6 Q HA 0.442 4.782 4.340 -0.000 0.000 0.275 6 Q C -2.472 173.576 176.000 0.080 0.000 1.090 6 Q CA -2.332 53.536 55.803 0.109 0.000 0.809 6 Q CB 2.327 31.142 28.738 0.129 0.000 1.362 6 Q HN 0.378 nan 8.270 nan 0.000 0.431 7 P HA 0.081 nan 4.420 nan 0.000 0.271 7 P C -2.378 174.946 177.300 0.039 0.000 1.216 7 P CA -1.182 61.946 63.100 0.047 0.000 0.776 7 P CB 0.595 32.317 31.700 0.037 0.000 0.881 8 P HA -0.083 nan 4.420 nan 0.000 0.220 8 P C 0.196 177.502 177.300 0.010 0.000 1.148 8 P CA 1.291 64.401 63.100 0.017 0.000 0.803 8 P CB 0.143 31.850 31.700 0.012 0.000 0.782 12 S N 1.804 117.491 115.700 -0.022 0.000 2.536 12 S HA 0.946 5.415 4.470 -0.000 0.000 0.298 12 S C -1.073 173.521 174.600 -0.011 0.000 1.083 12 S CA -0.547 57.645 58.200 -0.013 0.000 0.995 12 S CB 2.035 65.226 63.200 -0.016 0.000 1.058 12 S HN 0.830 nan 8.310 nan 0.000 0.488 13 V N 2.262 122.177 119.914 0.002 0.000 3.147 13 V HA 0.533 4.653 4.120 -0.000 0.000 0.299 13 V C -0.724 175.382 176.094 0.022 0.000 1.302 13 V CA -0.540 61.760 62.300 0.001 0.000 1.015 13 V CB 2.631 34.442 31.823 -0.019 0.000 1.086 13 V HN 0.895 nan 8.190 nan 0.000 0.437 14 S N 5.008 120.720 115.700 0.020 0.000 2.610 14 S HA 0.545 5.015 4.470 -0.000 0.000 0.273 14 S C -2.661 171.951 174.600 0.021 0.000 1.274 14 S CA -0.896 57.322 58.200 0.030 0.000 1.023 14 S CB 1.302 64.517 63.200 0.024 0.000 0.962 14 S HN 0.681 nan 8.310 nan 0.000 0.523 15 P HA 0.173 nan 4.420 nan 0.000 0.266 15 P C 1.021 178.324 177.300 0.004 0.000 1.195 15 P CA 0.967 64.077 63.100 0.017 0.000 0.768 15 P CB 0.146 31.858 31.700 0.020 0.000 0.838 16 G N 0.921 109.719 108.800 -0.002 0.000 2.267 16 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 16 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 16 G C 0.275 175.166 174.900 -0.014 0.000 0.998 16 G CA -0.069 45.026 45.100 -0.009 0.000 0.620 16 G HN 0.596 nan 8.290 nan 0.000 0.529 17 Q N 0.354 120.145 119.800 -0.014 0.000 2.500 17 Q HA 0.511 4.851 4.340 -0.000 0.000 0.215 17 Q C -0.048 175.932 176.000 -0.034 0.000 1.062 17 Q CA 0.434 56.224 55.803 -0.021 0.000 0.996 17 Q CB 0.433 29.161 28.738 -0.017 0.000 1.239 17 Q HN 0.219 nan 8.270 nan 0.000 0.578 18 T N 0.625 115.154 114.554 -0.042 0.000 2.837 18 T HA 0.543 4.893 4.350 -0.000 0.000 0.285 18 T C -0.798 173.859 174.700 -0.072 0.000 0.984 18 T CA -0.497 61.567 62.100 -0.059 0.000 1.049 18 T CB 1.025 69.861 68.868 -0.054 0.000 0.947 18 T HN 0.593 nan 8.240 nan 0.000 0.472 19 A N 2.505 125.263 122.820 -0.103 0.000 2.374 19 A HA 0.830 5.149 4.320 -0.000 0.000 0.317 19 A C -0.112 177.377 177.584 -0.159 0.000 1.094 19 A CA -0.820 51.143 52.037 -0.123 0.000 0.765 19 A CB 1.302 20.214 19.000 -0.148 0.000 1.268 19 A HN 0.834 nan 8.150 nan 0.000 0.438 20 S N 1.248 116.863 115.700 -0.141 0.000 2.557 20 S HA 0.753 5.223 4.470 -0.000 0.000 0.291 20 S C -0.988 173.525 174.600 -0.145 0.000 1.116 20 S CA -0.456 57.653 58.200 -0.151 0.000 0.992 20 S CB 0.693 63.836 63.200 -0.095 0.000 1.028 20 S HN 0.566 nan 8.310 nan 0.000 0.484 21 I N 3.568 124.015 120.570 -0.204 0.000 2.410 21 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 21 I C 0.182 176.316 176.117 0.027 0.000 1.009 21 I CA -0.532 60.693 61.300 -0.125 0.000 1.111 21 I CB 2.211 40.069 38.000 -0.236 0.000 1.262 21 I HN 0.853 nan 8.210 nan 0.000 0.443 22 S N 4.883 120.671 115.700 0.147 0.000 2.578 22 S HA 0.570 5.040 4.470 -0.000 0.000 0.283 22 S C -0.619 174.180 174.600 0.333 0.000 1.195 22 S CA -0.653 57.685 58.200 0.230 0.000 1.050 22 S CB 1.791 65.068 63.200 0.128 0.000 1.012 22 S HN 0.710 nan 8.310 nan 0.000 0.511 23 c N 2.811 121.608 118.600 0.327 0.000 2.364 23 c HA 0.761 5.331 4.570 -0.000 0.000 0.324 23 c C -0.161 173.998 174.090 0.116 0.000 1.234 23 c CA -0.240 56.194 56.329 0.174 0.000 1.417 23 c CB 0.535 43.035 42.510 -0.016 0.000 2.101 23 c HN 0.956 nan 8.230 nan 0.000 0.466 24 S N 3.081 118.835 115.700 0.090 0.000 2.449 24 S HA 0.889 5.359 4.470 -0.000 0.000 0.310 24 S C -0.051 174.600 174.600 0.086 0.000 1.096 24 S CA -0.301 57.947 58.200 0.080 0.000 1.095 24 S CB 1.445 64.688 63.200 0.071 0.000 1.007 24 S HN 1.183 nan 8.310 nan 0.000 0.474 25 G N 1.894 110.751 108.800 0.096 0.000 2.759 25 G HA2 0.388 4.347 3.960 -0.000 0.000 0.297 25 G HA3 0.388 4.347 3.960 -0.000 0.000 0.297 25 G C -0.156 174.776 174.900 0.055 0.000 1.434 25 G CA -0.628 44.558 45.100 0.143 0.000 0.980 25 G HN 0.576 nan 8.290 nan 0.000 0.531 26 D N 0.288 120.689 120.400 0.001 0.000 2.149 26 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 26 D C 1.890 178.007 176.300 -0.304 0.000 1.001 26 D CA 1.306 55.217 54.000 -0.147 0.000 0.849 26 D CB 0.334 41.044 40.800 -0.150 0.000 0.939 26 D HN 0.385 nan 8.370 nan 0.000 0.449 27 K N -0.256 119.761 120.400 -0.638 0.000 2.410 27 K HA 0.155 4.475 4.320 -0.000 0.000 0.200 27 K C 1.498 177.977 176.600 -0.201 0.000 1.023 27 K CA -0.242 55.728 56.287 -0.529 0.000 1.149 27 K CB 0.462 32.422 32.500 -0.900 0.000 0.859 27 K HN 0.247 nan 8.250 nan 0.000 0.514 28 L N 1.350 122.529 121.223 -0.073 0.000 2.141 28 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 28 L C 1.439 178.310 176.870 0.002 0.000 1.094 28 L CA 1.403 56.263 54.840 0.033 0.000 0.763 28 L CB -0.597 41.505 42.059 0.073 0.000 0.908 28 L HN 0.298 nan 8.230 nan 0.000 0.437 29 D N -0.716 119.671 120.400 -0.022 0.000 2.228 29 D HA -0.238 4.402 4.640 -0.000 0.000 0.203 29 D C 1.298 177.565 176.300 -0.055 0.000 0.988 29 D CA 1.209 55.194 54.000 -0.026 0.000 0.864 29 D CB -0.359 40.424 40.800 -0.028 0.000 0.928 29 D HN 0.305 nan 8.370 nan 0.000 0.469 30 D N -0.756 119.601 120.400 -0.072 0.000 2.366 30 D HA 0.056 4.696 4.640 -0.000 0.000 0.205 30 D C 0.295 176.509 176.300 -0.144 0.000 1.022 30 D CA 0.354 54.295 54.000 -0.097 0.000 0.868 30 D CB 0.489 41.241 40.800 -0.081 0.000 0.953 30 D HN 0.025 nan 8.370 nan 0.000 0.514 31 K N 0.430 120.769 120.400 -0.101 0.000 2.267 31 K HA 0.312 4.632 4.320 -0.000 0.000 0.246 31 K C -0.746 175.803 176.600 -0.086 0.000 0.954 31 K CA -0.915 55.330 56.287 -0.070 0.000 0.824 31 K CB 1.053 33.628 32.500 0.125 0.000 1.167 31 K HN -0.165 nan 8.250 nan 0.000 0.431 32 Y N 0.307 120.681 120.300 0.123 0.000 2.335 32 Y HA 0.188 4.738 4.550 -0.000 0.000 0.331 32 Y C 0.614 176.573 175.900 0.098 0.000 1.094 32 Y CA -0.387 57.778 58.100 0.107 0.000 1.253 32 Y CB 0.742 39.268 38.460 0.109 0.000 1.203 32 Y HN 0.055 nan 8.280 nan 0.000 0.508 33 V N 3.168 123.218 119.914 0.227 0.000 2.612 33 V HA 0.508 4.628 4.120 -0.000 0.000 0.301 33 V C -0.079 176.028 176.094 0.021 0.000 1.046 33 V CA -0.646 61.681 62.300 0.045 0.000 0.946 33 V CB 1.876 33.663 31.823 -0.059 0.000 1.003 33 V HN 0.803 nan 8.190 nan 0.000 0.459 34 S N 1.761 117.403 115.700 -0.096 0.000 2.648 34 S HA 0.720 5.190 4.470 -0.000 0.000 0.305 34 S C -1.507 172.918 174.600 -0.291 0.000 1.094 34 S CA -0.507 57.637 58.200 -0.092 0.000 0.983 34 S CB 1.531 64.695 63.200 -0.059 0.000 1.101 34 S HN 0.617 nan 8.310 nan 0.000 0.514 35 W N 0.711 121.925 121.300 -0.144 0.000 2.844 35 W HA 0.674 5.334 4.660 -0.000 0.000 0.340 35 W C -1.365 174.986 176.519 -0.279 0.000 1.093 35 W CA -0.506 56.822 57.345 -0.029 0.000 1.212 35 W CB 0.952 30.470 29.460 0.096 0.000 1.422 35 W HN 0.541 nan 8.180 nan 0.000 0.515 36 Y N 1.055 121.685 120.300 0.549 0.000 2.553 36 Y HA 0.444 4.994 4.550 -0.000 0.000 0.347 36 Y C -0.933 175.201 175.900 0.389 0.000 1.019 36 Y CA -1.536 56.807 58.100 0.405 0.000 1.032 36 Y CB 1.834 40.487 38.460 0.322 0.000 1.284 36 Y HN 0.365 nan 8.280 nan 0.000 0.466 37 Y N 1.920 122.362 120.300 0.237 0.000 2.485 37 Y HA 0.630 5.180 4.550 -0.000 0.000 0.345 37 Y C -1.161 174.738 175.900 -0.002 0.000 0.998 37 Y CA -1.006 57.019 58.100 -0.125 0.000 1.059 37 Y CB 1.949 40.265 38.460 -0.239 0.000 1.234 37 Y HN 0.664 nan 8.280 nan 0.000 0.461 38 Q N 5.670 124.918 119.800 -0.921 0.000 2.268 38 Q HA 0.353 4.693 4.340 -0.000 0.000 0.266 38 Q C -1.642 173.830 176.000 -0.881 0.000 1.006 38 Q CA -0.971 54.416 55.803 -0.694 0.000 0.824 38 Q CB 1.729 30.345 28.738 -0.203 0.000 1.306 38 Q HN 0.921 nan 8.270 nan 0.000 0.424 39 R N 4.088 124.210 120.500 -0.630 0.000 2.349 39 R HA 0.444 4.784 4.340 -0.000 0.000 0.299 39 R C -2.362 173.849 176.300 -0.148 0.000 1.027 39 R CA -1.518 54.407 56.100 -0.291 0.000 0.958 39 R CB 0.780 31.052 30.300 -0.047 0.000 1.047 39 R HN 0.360 nan 8.270 nan 0.000 0.468 40 P HA 0.020 nan 4.420 nan 0.000 0.264 40 P C 0.187 177.471 177.300 -0.027 0.000 1.183 40 P CA 1.012 64.087 63.100 -0.042 0.000 0.763 40 P CB 0.804 32.502 31.700 -0.002 0.000 0.807 41 G N 0.560 109.342 108.800 -0.031 0.000 2.225 41 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.254 41 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.254 41 G C 0.185 175.069 174.900 -0.028 0.000 0.988 41 G CA -0.159 44.928 45.100 -0.022 0.000 0.625 41 G HN 0.528 nan 8.290 nan 0.000 0.527 42 Q N 0.076 119.850 119.800 -0.043 0.000 2.333 42 Q HA 0.717 5.057 4.340 -0.000 0.000 0.266 42 Q C 0.006 175.974 176.000 -0.053 0.000 1.053 42 Q CA -0.505 55.278 55.803 -0.035 0.000 0.890 42 Q CB 1.317 30.043 28.738 -0.019 0.000 1.337 42 Q HN 0.178 nan 8.270 nan 0.000 0.474 43 S N 1.789 117.471 115.700 -0.030 0.000 2.565 43 S HA 0.384 4.854 4.470 -0.000 0.000 0.274 43 S C -2.190 172.395 174.600 -0.025 0.000 1.309 43 S CA -0.801 57.379 58.200 -0.033 0.000 1.043 43 S CB 0.390 63.588 63.200 -0.004 0.000 0.939 43 S HN 0.277 nan 8.310 nan 0.000 0.504 44 P HA 0.199 nan 4.420 nan 0.000 0.269 44 P C -1.239 176.150 177.300 0.148 0.000 1.209 44 P CA -0.262 62.851 63.100 0.021 0.000 0.776 44 P CB 0.411 32.079 31.700 -0.053 0.000 0.876 45 V N 3.349 123.415 119.914 0.253 0.000 2.604 45 V HA 0.276 4.396 4.120 -0.000 0.000 0.305 45 V C -0.109 176.187 176.094 0.338 0.000 1.043 45 V CA -0.874 61.588 62.300 0.269 0.000 0.888 45 V CB 1.790 33.775 31.823 0.270 0.000 0.995 45 V HN 0.380 nan 8.190 nan 0.000 0.429 46 L N 5.184 126.572 121.223 0.274 0.000 2.313 46 L HA 0.424 4.764 4.340 -0.000 0.000 0.282 46 L C 0.406 177.337 176.870 0.102 0.000 1.092 46 L CA 0.645 55.558 54.840 0.122 0.000 0.831 46 L CB 0.572 42.696 42.059 0.108 0.000 1.159 46 L HN 0.642 nan 8.230 nan 0.000 0.442 47 L N 4.410 125.683 121.223 0.084 0.000 2.425 47 L HA 0.387 4.726 4.340 -0.000 0.000 0.215 47 L C 0.191 177.132 176.870 0.117 0.000 1.065 47 L CA 0.115 55.033 54.840 0.130 0.000 0.842 47 L CB 0.149 42.319 42.059 0.185 0.000 1.033 47 L HN 0.671 nan 8.230 nan 0.000 0.474 48 M N -0.412 119.267 119.600 0.132 0.000 2.365 48 M HA 0.374 4.854 4.480 -0.000 0.000 0.288 48 M C -1.756 174.630 176.300 0.143 0.000 1.152 48 M CA -0.580 54.794 55.300 0.122 0.000 0.948 48 M CB 1.763 34.494 32.600 0.218 0.000 1.729 48 M HN 0.090 nan 8.290 nan 0.000 0.487 49 Y N 0.501 120.787 120.300 -0.023 0.000 2.677 49 Y HA 0.668 5.218 4.550 -0.000 0.000 0.334 49 Y C -0.364 175.441 175.900 -0.158 0.000 1.154 49 Y CA -1.101 56.959 58.100 -0.067 0.000 1.070 49 Y CB 1.097 39.507 38.460 -0.082 0.000 1.294 49 Y HN 0.806 nan 8.280 nan 0.000 0.475 50 Q N 2.165 121.925 119.800 -0.066 0.000 2.411 50 Q HA -0.315 4.025 4.340 -0.000 0.000 0.305 50 Q C -0.432 175.417 176.000 -0.252 0.000 1.273 50 Q CA 1.364 56.957 55.803 -0.350 0.000 0.895 50 Q CB -1.190 27.129 28.738 -0.698 0.000 1.198 50 Q HN 0.911 nan 8.270 nan 0.000 0.470 51 D N -3.021 117.399 120.400 0.034 0.000 3.429 51 D HA -0.278 4.362 4.640 -0.000 0.000 0.200 51 D C 0.467 176.883 176.300 0.193 0.000 1.351 51 D CA 2.468 56.584 54.000 0.194 0.000 2.227 51 D CB -1.338 39.675 40.800 0.355 0.000 1.277 51 D HN 0.544 nan 8.370 nan 0.000 0.455 52 F N -1.032 118.923 119.950 0.008 0.000 2.915 52 F HA 0.452 4.979 4.527 -0.000 0.000 0.347 52 F C -0.019 175.699 175.800 -0.137 0.000 1.104 52 F CA -0.717 57.264 58.000 -0.031 0.000 1.126 52 F CB 0.171 39.167 39.000 -0.007 0.000 1.145 52 F HN -0.253 nan 8.300 nan 0.000 0.541 53 K N 2.456 122.438 120.400 -0.697 0.000 2.234 53 K HA 0.471 4.791 4.320 -0.000 0.000 0.282 53 K C -0.225 176.039 176.600 -0.561 0.000 1.039 53 K CA -0.400 55.473 56.287 -0.690 0.000 0.928 53 K CB 1.117 32.912 32.500 -1.176 0.000 1.039 53 K HN 0.149 nan 8.250 nan 0.000 0.470 54 R N 3.287 123.654 120.500 -0.221 0.000 2.346 54 R HA 0.271 4.611 4.340 -0.000 0.000 0.311 54 R C -2.298 174.061 176.300 0.099 0.000 0.983 54 R CA -2.007 54.071 56.100 -0.037 0.000 0.880 54 R CB 0.784 31.088 30.300 0.007 0.000 1.100 54 R HN 0.410 nan 8.270 nan 0.000 0.453 55 P HA -0.085 nan 4.420 nan 0.000 0.270 55 P C -0.359 177.013 177.300 0.121 0.000 1.227 55 P CA -0.136 63.095 63.100 0.218 0.000 0.788 55 P CB 0.518 32.317 31.700 0.164 0.000 0.926 56 S N 0.788 116.546 115.700 0.097 0.000 2.552 56 S HA 0.326 4.796 4.470 -0.000 0.000 0.289 56 S C 1.313 175.946 174.600 0.056 0.000 1.304 56 S CA 0.425 58.664 58.200 0.065 0.000 1.063 56 S CB -0.725 62.506 63.200 0.052 0.000 0.848 56 S HN 1.003 nan 8.310 nan 0.000 0.499 57 G N 2.349 111.176 108.800 0.044 0.000 2.199 57 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.254 57 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.254 57 G C 0.051 174.973 174.900 0.037 0.000 0.982 57 G CA 0.124 45.247 45.100 0.038 0.000 0.632 57 G HN 0.740 nan 8.290 nan 0.000 0.529 58 I N 3.139 123.735 120.570 0.043 0.000 2.416 58 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 58 I C -1.430 174.699 176.117 0.020 0.000 1.051 58 I CA -3.195 58.127 61.300 0.035 0.000 1.375 58 I CB 0.427 38.457 38.000 0.049 0.000 1.407 58 I HN -0.025 nan 8.210 nan 0.000 0.516 59 P HA 0.110 nan 4.420 nan 0.000 0.268 59 P C 0.390 177.687 177.300 -0.005 0.000 1.205 59 P CA -0.158 62.941 63.100 -0.001 0.000 0.771 59 P CB 0.697 32.391 31.700 -0.010 0.000 0.858 60 E N 2.552 122.750 120.200 -0.003 0.000 2.197 60 E HA -0.271 4.079 4.350 -0.000 0.000 0.205 60 E C 1.786 178.375 176.600 -0.019 0.000 1.029 60 E CA 1.860 58.256 56.400 -0.007 0.000 0.828 60 E CB -0.763 28.934 29.700 -0.005 0.000 0.737 60 E HN 0.595 nan 8.360 nan 0.000 0.464 61 R N 0.239 120.724 120.500 -0.025 0.000 2.328 61 R HA -0.003 4.337 4.340 -0.000 0.000 0.207 61 R C -0.119 176.148 176.300 -0.055 0.000 1.056 61 R CA 0.389 56.467 56.100 -0.037 0.000 1.016 61 R CB -0.265 30.012 30.300 -0.037 0.000 0.872 61 R HN 0.062 nan 8.270 nan 0.000 0.471 62 L N 1.383 122.576 121.223 -0.050 0.000 2.275 62 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 62 L C -0.297 176.538 176.870 -0.058 0.000 1.046 62 L CA 0.036 54.834 54.840 -0.071 0.000 0.805 62 L CB 1.845 43.871 42.059 -0.054 0.000 1.193 62 L HN 0.166 nan 8.230 nan 0.000 0.426 63 S N 2.202 117.852 115.700 -0.083 0.000 2.546 63 S HA 0.907 5.377 4.470 -0.000 0.000 0.274 63 S C -0.621 173.939 174.600 -0.066 0.000 1.121 63 S CA -0.312 57.861 58.200 -0.046 0.000 0.887 63 S CB 1.712 64.890 63.200 -0.037 0.000 1.094 63 S HN 0.759 nan 8.310 nan 0.000 0.474 64 G N 1.490 110.305 108.800 0.025 0.000 2.461 64 G HA2 0.643 4.603 3.960 -0.000 0.000 0.323 64 G HA3 0.643 4.603 3.960 -0.000 0.000 0.323 64 G C -0.598 174.399 174.900 0.162 0.000 1.229 64 G CA -0.393 44.754 45.100 0.080 0.000 0.941 64 G HN 1.297 nan 8.290 nan 0.000 0.477 65 S N 0.543 116.334 115.700 0.152 0.000 2.632 65 S HA 0.847 5.317 4.470 -0.000 0.000 0.289 65 S C -1.091 173.617 174.600 0.179 0.000 1.115 65 S CA -0.990 57.291 58.200 0.135 0.000 0.889 65 S CB 2.709 65.941 63.200 0.052 0.000 1.116 65 S HN 0.520 nan 8.310 nan 0.000 0.486 66 K N 0.599 121.086 120.400 0.145 0.000 2.541 66 K HA 0.638 4.958 4.320 -0.000 0.000 0.250 66 K C -1.538 175.114 176.600 0.088 0.000 0.950 66 K CA -0.209 56.164 56.287 0.144 0.000 0.805 66 K CB 1.969 34.578 32.500 0.181 0.000 1.166 66 K HN 0.708 nan 8.250 nan 0.000 0.430 67 S N 3.385 119.131 115.700 0.077 0.000 2.620 67 S HA 0.600 5.070 4.470 -0.000 0.000 0.244 67 S C 0.336 174.964 174.600 0.046 0.000 1.192 67 S CA 0.382 58.612 58.200 0.050 0.000 1.148 67 S CB -0.153 63.071 63.200 0.041 0.000 1.106 67 S HN 1.059 nan 8.310 nan 0.000 0.474 68 G N 5.272 114.093 108.800 0.035 0.000 2.595 68 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.297 68 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.297 68 G C 0.541 175.457 174.900 0.026 0.000 1.181 68 G CA 0.654 45.768 45.100 0.023 0.000 0.963 68 G HN 0.664 nan 8.290 nan 0.000 0.541 69 K N 0.630 121.046 120.400 0.028 0.000 2.353 69 K HA 0.267 4.587 4.320 -0.000 0.000 0.195 69 K C 0.272 176.906 176.600 0.057 0.000 1.031 69 K CA 0.594 56.899 56.287 0.030 0.000 1.079 69 K CB 0.602 33.112 32.500 0.017 0.000 0.857 69 K HN 0.310 nan 8.250 nan 0.000 0.535 70 T N 1.873 116.468 114.554 0.068 0.000 2.781 70 T HA 0.379 4.729 4.350 -0.000 0.000 0.305 70 T C -0.416 174.363 174.700 0.131 0.000 1.001 70 T CA -0.490 61.668 62.100 0.095 0.000 0.950 70 T CB 1.183 70.101 68.868 0.084 0.000 0.955 70 T HN 0.117 nan 8.240 nan 0.000 0.471 71 A N 3.714 126.637 122.820 0.171 0.000 2.354 71 A HA 0.669 4.989 4.320 -0.000 0.000 0.269 71 A C 0.472 178.281 177.584 0.375 0.000 1.109 71 A CA -0.406 51.788 52.037 0.262 0.000 0.800 71 A CB 0.384 19.542 19.000 0.264 0.000 1.045 71 A HN 0.669 nan 8.150 nan 0.000 0.489 72 T N 1.863 116.620 114.554 0.337 0.000 2.861 72 T HA 0.499 4.849 4.350 -0.000 0.000 0.287 72 T C -1.005 173.691 174.700 -0.006 0.000 1.003 72 T CA -0.261 61.964 62.100 0.208 0.000 0.977 72 T CB 1.211 70.125 68.868 0.077 0.000 0.996 72 T HN 0.585 nan 8.240 nan 0.000 0.448 73 L N 3.216 124.189 121.223 -0.417 0.000 2.305 73 L HA 0.641 4.981 4.340 -0.000 0.000 0.284 73 L C -0.412 176.183 176.870 -0.459 0.000 1.013 73 L CA 0.127 54.515 54.840 -0.754 0.000 0.819 73 L CB 1.307 42.378 42.059 -1.647 0.000 1.227 73 L HN 0.615 nan 8.230 nan 0.000 0.417 74 T N 6.502 120.872 114.554 -0.308 0.000 2.797 74 T HA 0.631 4.981 4.350 -0.000 0.000 0.279 74 T C -0.286 174.288 174.700 -0.210 0.000 0.991 74 T CA -0.077 61.894 62.100 -0.215 0.000 0.979 74 T CB 0.845 69.635 68.868 -0.131 0.000 0.943 74 T HN 0.416 nan 8.240 nan 0.000 0.444 75 I N 3.188 123.637 120.570 -0.203 0.000 2.439 75 I HA 0.351 4.521 4.170 -0.000 0.000 0.283 75 I C 0.525 176.571 176.117 -0.118 0.000 1.023 75 I CA -0.650 60.548 61.300 -0.169 0.000 1.100 75 I CB 1.661 39.535 38.000 -0.211 0.000 1.238 75 I HN 0.650 nan 8.210 nan 0.000 0.445 76 S N 3.575 119.223 115.700 -0.086 0.000 2.713 76 S HA 0.711 5.181 4.470 -0.000 0.000 0.283 76 S C 1.007 175.577 174.600 -0.049 0.000 1.161 76 S CA 0.011 58.174 58.200 -0.062 0.000 0.999 76 S CB 1.594 64.764 63.200 -0.051 0.000 1.039 76 S HN 1.176 nan 8.310 nan 0.000 0.548 77 G N 1.392 110.170 108.800 -0.037 0.000 2.321 77 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.287 77 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.287 77 G C 0.231 175.115 174.900 -0.026 0.000 1.018 77 G CA 0.390 45.474 45.100 -0.027 0.000 0.855 77 G HN 1.651 nan 8.290 nan 0.000 0.507 78 T N -1.742 112.794 114.554 -0.030 0.000 2.928 78 T HA 0.488 4.838 4.350 -0.000 0.000 0.305 78 T C 0.224 174.921 174.700 -0.005 0.000 1.035 78 T CA 0.574 62.658 62.100 -0.026 0.000 1.145 78 T CB 1.425 70.273 68.868 -0.033 0.000 0.963 78 T HN 1.081 nan 8.240 nan 0.000 0.545 79 Q N 1.582 121.384 119.800 0.005 0.000 2.528 79 Q HA 0.624 4.964 4.340 -0.000 0.000 0.289 79 Q C 1.096 177.120 176.000 0.040 0.000 1.091 79 Q CA -1.142 54.672 55.803 0.019 0.000 0.797 79 Q CB 1.169 29.913 28.738 0.010 0.000 1.466 79 Q HN 0.362 nan 8.270 nan 0.000 0.436 80 S N 0.046 115.778 115.700 0.053 0.000 2.425 80 S HA -0.250 4.220 4.470 -0.000 0.000 0.256 80 S C 1.579 176.230 174.600 0.086 0.000 1.101 80 S CA 2.300 60.547 58.200 0.077 0.000 1.188 80 S CB -0.624 62.616 63.200 0.067 0.000 1.085 80 S HN 0.585 nan 8.310 nan 0.000 0.439 81 L N 1.148 122.406 121.223 0.060 0.000 2.349 81 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 81 L C 1.782 178.679 176.870 0.045 0.000 1.130 81 L CA 0.888 55.764 54.840 0.060 0.000 0.791 81 L CB -0.587 41.489 42.059 0.029 0.000 0.918 81 L HN 0.273 nan 8.230 nan 0.000 0.444 82 D N 0.033 120.455 120.400 0.038 0.000 2.312 82 D HA -0.074 4.565 4.640 -0.000 0.000 0.211 82 D C 0.719 177.174 176.300 0.258 0.000 0.964 82 D CA 0.513 54.547 54.000 0.056 0.000 0.877 82 D CB 0.001 40.829 40.800 0.046 0.000 0.924 82 D HN 0.434 nan 8.370 nan 0.000 0.515 83 E N 0.086 120.429 120.200 0.238 0.000 2.414 83 E HA 0.331 4.681 4.350 -0.000 0.000 0.263 83 E C 0.657 177.475 176.600 0.364 0.000 1.000 83 E CA 0.136 56.702 56.400 0.277 0.000 0.914 83 E CB 0.723 30.540 29.700 0.196 0.000 0.948 83 E HN 0.201 nan 8.360 nan 0.000 0.444 84 G N 3.103 112.087 108.800 0.308 0.000 2.340 84 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.282 84 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.282 84 G C -1.655 173.273 174.900 0.047 0.000 1.312 84 G CA -0.935 44.231 45.100 0.109 0.000 0.942 84 G HN 0.492 nan 8.290 nan 0.000 0.495 85 D N -0.006 120.259 120.400 -0.224 0.000 2.185 85 D HA 0.590 5.230 4.640 -0.000 0.000 0.247 85 D C -1.132 174.943 176.300 -0.375 0.000 1.027 85 D CA 0.181 54.060 54.000 -0.201 0.000 0.861 85 D CB 1.786 42.465 40.800 -0.202 0.000 1.202 85 D HN 0.267 nan 8.370 nan 0.000 0.453 86 Y N 0.790 120.984 120.300 -0.176 0.000 2.376 86 Y HA 0.357 4.907 4.550 -0.000 0.000 0.340 86 Y C -0.645 175.200 175.900 -0.091 0.000 0.965 86 Y CA -0.826 57.315 58.100 0.069 0.000 1.078 86 Y CB 1.388 39.961 38.460 0.189 0.000 1.193 86 Y HN 0.237 nan 8.280 nan 0.000 0.452 87 Y N 1.881 122.503 120.300 0.537 0.000 2.361 87 Y HA 0.502 5.052 4.550 -0.000 0.000 0.337 87 Y C 0.092 176.199 175.900 0.344 0.000 0.965 87 Y CA -1.358 56.979 58.100 0.394 0.000 1.091 87 Y CB 1.280 39.920 38.460 0.299 0.000 1.182 87 Y HN 0.748 nan 8.280 nan 0.000 0.450 88 c N 1.571 120.199 118.600 0.047 0.000 2.422 88 c HA 0.895 5.465 4.570 -0.000 0.000 0.364 88 c C -0.400 173.649 174.090 -0.069 0.000 1.251 88 c CA -0.611 55.438 56.329 -0.467 0.000 2.441 88 c CB 0.459 42.380 42.510 -0.981 0.000 2.393 88 c HN 0.924 nan 8.230 nan 0.000 0.606 89 Q N 1.347 121.028 119.800 -0.199 0.000 2.482 89 Q HA 0.845 5.185 4.340 -0.000 0.000 0.286 89 Q C -1.024 174.789 176.000 -0.311 0.000 1.007 89 Q CA -0.341 55.266 55.803 -0.326 0.000 0.801 89 Q CB 1.546 29.918 28.738 -0.610 0.000 1.455 89 Q HN 1.608 nan 8.270 nan 0.000 0.398 90 A N 0.249 122.820 122.820 -0.415 0.000 2.593 90 A HA 0.874 5.194 4.320 -0.000 0.000 0.304 90 A C -2.034 175.293 177.584 -0.429 0.000 1.233 90 A CA -0.878 51.013 52.037 -0.244 0.000 0.661 90 A CB 0.894 19.855 19.000 -0.066 0.000 1.338 90 A HN 0.647 nan 8.150 nan 0.000 0.495 91 W N -0.382 120.852 121.300 -0.111 0.000 2.819 91 W HA 0.580 5.240 4.660 -0.000 0.000 0.337 91 W C -1.164 175.313 176.519 -0.072 0.000 1.077 91 W CA 0.189 57.471 57.345 -0.105 0.000 1.226 91 W CB 1.995 31.438 29.460 -0.028 0.000 1.419 91 W HN 0.688 nan 8.180 nan 0.000 0.502 92 D N 1.703 122.197 120.400 0.157 0.000 2.408 92 D HA 0.583 5.223 4.640 -0.000 0.000 0.243 92 D C -0.983 175.432 176.300 0.192 0.000 1.075 92 D CA -0.409 53.704 54.000 0.188 0.000 0.832 92 D CB 1.318 42.161 40.800 0.071 0.000 1.162 92 D HN 0.380 nan 8.370 nan 0.000 0.515 93 A N 2.761 125.685 122.820 0.173 0.000 2.280 93 A HA 0.523 4.843 4.320 -0.000 0.000 0.320 93 A C 0.174 177.812 177.584 0.091 0.000 1.366 93 A CA -0.387 51.714 52.037 0.106 0.000 0.938 93 A CB 0.222 19.261 19.000 0.065 0.000 1.157 93 A HN 0.581 nan 8.150 nan 0.000 0.536 94 S N 1.531 117.277 115.700 0.077 0.000 2.801 94 S HA 0.333 4.803 4.470 -0.000 0.000 0.236 94 S C 1.153 175.781 174.600 0.046 0.000 0.852 94 S CA 0.519 58.758 58.200 0.065 0.000 1.089 94 S CB -0.453 62.798 63.200 0.086 0.000 1.376 94 S HN 2.062 nan 8.310 nan 0.000 0.470 95 G N 1.927 110.730 108.800 0.006 0.000 3.990 95 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.302 95 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.302 95 G C 1.172 176.080 174.900 0.013 0.000 0.961 95 G CA 1.719 46.825 45.100 0.009 0.000 0.600 95 G HN 0.729 nan 8.290 nan 0.000 0.773 96 T N -0.565 113.996 114.554 0.011 0.000 2.565 96 T HA -0.177 4.173 4.350 -0.000 0.000 0.265 96 T C 1.209 175.925 174.700 0.026 0.000 1.082 96 T CA 2.124 64.232 62.100 0.014 0.000 1.173 96 T CB -0.279 68.593 68.868 0.006 0.000 0.864 96 T HN 0.525 nan 8.240 nan 0.000 0.425 97 K N 0.669 121.087 120.400 0.030 0.000 6.195 97 K HA -0.113 4.207 4.320 -0.000 0.000 0.682 97 K C -1.523 175.115 176.600 0.063 0.000 1.565 97 K CA 0.078 56.390 56.287 0.042 0.000 1.637 97 K CB -1.511 31.013 32.500 0.040 0.000 1.930 97 K HN 0.383 nan 8.250 nan 0.000 0.344 98 L N 3.254 124.524 121.223 0.078 0.000 2.272 98 L HA 0.433 4.773 4.340 -0.000 0.000 0.289 98 L C 0.176 177.145 176.870 0.165 0.000 1.032 98 L CA 0.241 55.165 54.840 0.140 0.000 0.810 98 L CB 1.741 43.883 42.059 0.138 0.000 1.205 98 L HN 0.431 nan 8.230 nan 0.000 0.422 99 T N 3.492 118.146 114.554 0.167 0.000 2.824 99 T HA 0.529 4.879 4.350 -0.000 0.000 0.282 99 T C -0.601 174.045 174.700 -0.090 0.000 0.993 99 T CA -0.442 61.678 62.100 0.034 0.000 0.967 99 T CB 1.776 70.631 68.868 -0.022 0.000 0.960 99 T HN 0.161 nan 8.240 nan 0.000 0.441 100 V N 4.994 124.712 119.914 -0.326 0.000 2.439 100 V HA 0.475 4.595 4.120 -0.000 0.000 0.282 100 V C -0.277 175.448 176.094 -0.616 0.000 1.039 100 V CA -0.621 61.210 62.300 -0.782 0.000 0.913 100 V CB 0.955 32.242 31.823 -0.894 0.000 0.983 100 V HN 0.656 nan 8.190 nan 0.000 0.460 101 L N 5.482 126.274 121.223 -0.718 0.000 2.329 101 L HA 0.648 4.988 4.340 -0.000 0.000 0.279 101 L C -0.877 175.640 176.870 -0.588 0.000 1.014 101 L CA -0.267 54.255 54.840 -0.531 0.000 0.814 101 L CB 1.557 43.312 42.059 -0.507 0.000 1.257 101 L HN 0.412 nan 8.230 nan 0.000 0.424 102 F N 0.064 119.896 119.950 -0.197 0.000 2.532 102 F HA 0.628 5.155 4.527 -0.000 0.000 0.321 102 F C 0.963 176.742 175.800 -0.035 0.000 1.089 102 F CA -0.657 57.270 58.000 -0.120 0.000 0.926 102 F CB 2.212 41.124 39.000 -0.147 0.000 1.168 102 F HN 0.530 nan 8.300 nan 0.000 0.459 103 G N 1.009 109.971 108.800 0.270 0.000 2.634 103 G HA2 0.076 4.036 3.960 -0.000 0.000 0.255 103 G HA3 0.076 4.036 3.960 -0.000 0.000 0.255 103 G C 0.244 175.301 174.900 0.262 0.000 1.205 103 G CA -0.467 44.750 45.100 0.195 0.000 0.884 103 G HN 0.695 nan 8.290 nan 0.000 0.549 104 D N 0.052 120.554 120.400 0.170 0.000 2.363 104 D HA 0.180 4.820 4.640 -0.000 0.000 0.220 104 D C 1.672 178.070 176.300 0.162 0.000 0.994 104 D CA 1.375 55.472 54.000 0.161 0.000 0.890 104 D CB 0.212 41.067 40.800 0.092 0.000 0.906 104 D HN 0.876 nan 8.370 nan 0.000 0.530 105 G N 0.850 109.688 108.800 0.064 0.000 2.512 105 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.210 105 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.210 105 G C -0.733 174.086 174.900 -0.135 0.000 1.295 105 G CA -0.627 44.277 45.100 -0.328 0.000 0.934 105 G HN 0.313 nan 8.290 nan 0.000 0.554 106 R N -0.952 119.568 120.500 0.034 0.000 2.518 106 R HA 0.634 4.974 4.340 -0.000 0.000 0.287 106 R C -1.514 174.835 176.300 0.082 0.000 1.135 106 R CA -0.831 55.303 56.100 0.058 0.000 0.967 106 R CB 0.954 31.264 30.300 0.016 0.000 1.212 106 R HN 1.270 nan 8.270 nan 0.000 0.422 107 L N 3.703 125.024 121.223 0.163 0.000 2.255 107 L HA 0.578 4.918 4.340 -0.000 0.000 0.289 107 L C -0.890 176.039 176.870 0.098 0.000 1.046 107 L CA 0.445 55.359 54.840 0.123 0.000 0.816 107 L CB 1.481 43.654 42.059 0.189 0.000 1.197 107 L HN 0.697 nan 8.230 nan 0.000 0.427 108 T N 4.854 119.432 114.554 0.041 0.000 2.749 108 T HA 0.437 4.787 4.350 -0.000 0.000 0.287 108 T C -0.289 174.440 174.700 0.049 0.000 0.970 108 T CA -0.364 61.757 62.100 0.034 0.000 0.980 108 T CB 1.155 70.007 68.868 -0.027 0.000 0.924 108 T HN 0.319 nan 8.240 nan 0.000 0.456 109 V N 5.744 125.709 119.914 0.085 0.000 2.348 109 V HA 0.259 4.379 4.120 -0.000 0.000 0.270 109 V C 0.286 176.472 176.094 0.154 0.000 1.037 109 V CA -0.639 61.718 62.300 0.095 0.000 0.872 109 V CB 0.563 32.442 31.823 0.093 0.000 1.002 109 V HN 0.765 nan 8.190 nan 0.000 0.464 110 L N 5.191 126.502 121.223 0.147 0.000 2.401 110 L HA 0.364 4.704 4.340 -0.000 0.000 0.283 110 L C 1.373 178.357 176.870 0.191 0.000 1.151 110 L CA 0.117 55.103 54.840 0.244 0.000 0.942 110 L CB 0.383 42.551 42.059 0.182 0.000 1.283 110 L HN 0.782 nan 8.230 nan 0.000 0.442 111 G N 3.120 112.037 108.800 0.196 0.000 3.502 111 G HA2 0.230 4.190 3.960 -0.000 0.000 0.267 111 G HA3 0.230 4.190 3.960 -0.000 0.000 0.267 111 G C 0.172 175.007 174.900 -0.108 0.000 1.090 111 G CA -0.003 45.123 45.100 0.042 0.000 0.795 111 G HN 0.627 nan 8.290 nan 0.000 0.535 112 Q N -0.664 118.996 119.800 -0.234 0.000 2.687 112 Q HA 0.477 4.817 4.340 -0.000 0.000 0.295 112 Q C -3.274 172.606 176.000 -0.200 0.000 0.920 112 Q CA -1.748 53.860 55.803 -0.325 0.000 0.766 112 Q CB 1.204 29.623 28.738 -0.532 0.000 1.467 112 Q HN -0.011 nan 8.270 nan 0.000 0.415 113 P HA 0.122 nan 4.420 nan 0.000 0.279 113 P C -1.083 176.309 177.300 0.153 0.000 1.252 113 P CA -0.451 62.674 63.100 0.040 0.000 0.811 113 P CB 0.917 32.631 31.700 0.023 0.000 1.035 114 K N 1.454 121.993 120.400 0.232 0.000 2.319 114 K HA 0.250 4.570 4.320 -0.000 0.000 0.277 114 K C -0.444 176.299 176.600 0.238 0.000 1.111 114 K CA -0.199 56.271 56.287 0.306 0.000 1.093 114 K CB -0.753 31.881 32.500 0.223 0.000 0.910 114 K HN 0.496 nan 8.250 nan 0.000 0.452 115 A N 3.928 126.907 122.820 0.265 0.000 2.271 115 A HA 0.605 4.925 4.320 -0.000 0.000 0.317 115 A C -0.252 177.366 177.584 0.056 0.000 1.245 115 A CA -0.622 51.503 52.037 0.146 0.000 0.857 115 A CB 1.158 20.231 19.000 0.122 0.000 1.175 115 A HN 0.864 nan 8.150 nan 0.000 0.512 116 A N 4.180 127.010 122.820 0.017 0.000 2.351 116 A HA 0.706 5.026 4.320 -0.000 0.000 0.257 116 A C -2.292 175.244 177.584 -0.080 0.000 1.087 116 A CA -1.362 50.620 52.037 -0.091 0.000 0.798 116 A CB -0.218 18.783 19.000 0.002 0.000 1.033 116 A HN 0.641 nan 8.150 nan 0.000 0.488 117 P HA 0.248 nan 4.420 nan 0.000 0.279 117 P C -0.400 176.885 177.300 -0.026 0.000 1.239 117 P CA -0.162 62.921 63.100 -0.029 0.000 0.789 117 P CB 1.221 32.785 31.700 -0.227 0.000 0.933 118 S N 1.312 117.023 115.700 0.018 0.000 2.578 118 S HA 0.581 5.051 4.470 -0.000 0.000 0.283 118 S C -0.168 174.419 174.600 -0.022 0.000 1.195 118 S CA -0.668 57.525 58.200 -0.011 0.000 1.050 118 S CB 0.885 64.085 63.200 -0.000 0.000 1.012 118 S HN 0.245 nan 8.310 nan 0.000 0.511 119 V N 2.125 122.004 119.914 -0.059 0.000 2.604 119 V HA 0.598 4.718 4.120 -0.000 0.000 0.305 119 V C -0.254 175.778 176.094 -0.104 0.000 1.043 119 V CA -0.550 61.698 62.300 -0.086 0.000 0.888 119 V CB 2.068 33.814 31.823 -0.128 0.000 0.995 119 V HN 1.067 nan 8.190 nan 0.000 0.429 120 T N 5.626 120.110 114.554 -0.116 0.000 2.809 120 T HA 0.541 4.891 4.350 -0.000 0.000 0.284 120 T C -0.905 173.652 174.700 -0.237 0.000 0.992 120 T CA -0.297 61.674 62.100 -0.215 0.000 0.957 120 T CB 1.326 70.035 68.868 -0.264 0.000 0.942 120 T HN 0.373 nan 8.240 nan 0.000 0.439 121 L N 4.367 125.435 121.223 -0.260 0.000 2.282 121 L HA 0.679 5.019 4.340 -0.000 0.000 0.288 121 L C -1.551 175.180 176.870 -0.232 0.000 1.033 121 L CA -0.784 53.972 54.840 -0.140 0.000 0.807 121 L CB 0.122 42.152 42.059 -0.048 0.000 1.209 121 L HN 0.497 nan 8.230 nan 0.000 0.423 122 F N 6.833 126.802 119.950 0.032 0.000 2.436 122 F HA 0.608 5.135 4.527 -0.000 0.000 0.340 122 F C -1.818 173.962 175.800 -0.033 0.000 1.113 122 F CA -1.874 56.130 58.000 0.008 0.000 1.022 122 F CB 1.251 40.246 39.000 -0.008 0.000 1.128 122 F HN 0.452 nan 8.300 nan 0.000 0.466 123 P HA 0.198 nan 4.420 nan 0.000 0.274 123 P C -2.731 174.434 177.300 -0.225 0.000 1.256 123 P CA -1.622 61.405 63.100 -0.123 0.000 0.795 123 P CB -0.040 31.680 31.700 0.034 0.000 1.038 124 P HA 0.025 nan 4.420 nan 0.000 0.268 124 P C 0.380 177.566 177.300 -0.191 0.000 1.204 124 P CA 0.260 63.131 63.100 -0.382 0.000 0.768 124 P CB 0.043 31.397 31.700 -0.577 0.000 0.842 125 S N 1.417 117.049 115.700 -0.113 0.000 2.600 125 S HA 0.096 4.566 4.470 -0.000 0.000 0.265 125 S C 1.336 175.917 174.600 -0.032 0.000 1.325 125 S CA -0.025 58.143 58.200 -0.052 0.000 1.002 125 S CB 0.122 63.287 63.200 -0.058 0.000 0.921 125 S HN 0.345 nan 8.310 nan 0.000 0.554 126 S N 1.610 117.310 115.700 0.001 0.000 2.359 126 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 126 S C 1.800 176.400 174.600 0.000 0.000 1.039 126 S CA 1.951 60.161 58.200 0.016 0.000 1.042 126 S CB -0.871 62.342 63.200 0.022 0.000 0.915 126 S HN 0.852 nan 8.310 nan 0.000 0.439 127 E N 1.081 121.273 120.200 -0.013 0.000 2.070 127 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 127 E C 2.093 178.676 176.600 -0.027 0.000 1.004 127 E CA 1.310 57.699 56.400 -0.019 0.000 0.805 127 E CB -0.250 29.435 29.700 -0.026 0.000 0.744 127 E HN 0.634 nan 8.360 nan 0.000 0.451 128 E N 0.143 120.317 120.200 -0.044 0.000 2.110 128 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 128 E C 1.899 178.471 176.600 -0.046 0.000 0.988 128 E CA 0.706 57.072 56.400 -0.056 0.000 0.804 128 E CB -0.038 29.612 29.700 -0.084 0.000 0.745 128 E HN 0.236 nan 8.360 nan 0.000 0.458 129 L N 0.572 121.775 121.223 -0.034 0.000 2.156 129 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 129 L C 2.586 179.462 176.870 0.011 0.000 1.095 129 L CA 0.859 55.697 54.840 -0.004 0.000 0.770 129 L CB -0.268 41.811 42.059 0.032 0.000 0.914 129 L HN 0.167 nan 8.230 nan 0.000 0.439 130 Q N -0.071 119.732 119.800 0.006 0.000 2.181 130 Q HA -0.186 4.154 4.340 -0.000 0.000 0.205 130 Q C 2.112 178.112 176.000 0.000 0.000 0.980 130 Q CA 1.540 57.347 55.803 0.007 0.000 0.862 130 Q CB -0.237 28.503 28.738 0.003 0.000 0.905 130 Q HN 0.552 nan 8.270 nan 0.000 0.429 131 A N 0.925 123.739 122.820 -0.009 0.000 2.238 131 A HA -0.016 4.304 4.320 -0.000 0.000 0.208 131 A C 0.443 178.021 177.584 -0.011 0.000 1.177 131 A CA 0.276 52.305 52.037 -0.014 0.000 0.804 131 A CB -0.078 18.907 19.000 -0.024 0.000 0.823 131 A HN 0.462 nan 8.150 nan 0.000 0.482 132 N N -0.999 117.699 118.700 -0.003 0.000 2.783 132 N HA -0.118 4.622 4.740 -0.000 0.000 0.247 132 N C -0.862 174.641 175.510 -0.011 0.000 1.089 132 N CA 0.999 54.050 53.050 0.002 0.000 0.690 132 N CB -0.883 37.607 38.487 0.005 0.000 0.991 132 N HN 0.545 nan 8.380 nan 0.000 0.552 133 K N -0.388 119.996 120.400 -0.027 0.000 2.444 133 K HA 0.905 5.225 4.320 -0.000 0.000 0.252 133 K C -0.947 175.604 176.600 -0.082 0.000 0.993 133 K CA -0.487 55.769 56.287 -0.051 0.000 0.847 133 K CB 2.179 34.643 32.500 -0.060 0.000 1.340 133 K HN 0.149 nan 8.250 nan 0.000 0.446 134 A N 0.872 123.619 122.820 -0.121 0.000 2.465 134 A HA 0.573 4.893 4.320 -0.000 0.000 0.292 134 A C -1.223 176.222 177.584 -0.232 0.000 1.041 134 A CA -0.568 51.341 52.037 -0.213 0.000 0.718 134 A CB 1.395 20.242 19.000 -0.255 0.000 1.266 134 A HN 0.475 nan 8.150 nan 0.000 0.403 135 T N 3.100 117.510 114.554 -0.241 0.000 2.881 135 T HA 0.545 4.895 4.350 -0.000 0.000 0.291 135 T C -0.475 174.094 174.700 -0.219 0.000 0.990 135 T CA -0.254 61.731 62.100 -0.192 0.000 0.976 135 T CB 0.725 69.553 68.868 -0.067 0.000 0.970 135 T HN 0.493 nan 8.240 nan 0.000 0.438 136 L N 2.850 123.900 121.223 -0.288 0.000 2.292 136 L HA 0.624 4.964 4.340 -0.000 0.000 0.284 136 L C -0.247 176.614 176.870 -0.015 0.000 1.065 136 L CA -0.966 53.767 54.840 -0.177 0.000 0.806 136 L CB 1.069 43.011 42.059 -0.195 0.000 1.175 136 L HN 0.334 nan 8.230 nan 0.000 0.431 137 V N 2.430 122.412 119.914 0.113 0.000 2.334 137 V HA 0.197 4.317 4.120 -0.000 0.000 0.281 137 V C -0.296 175.884 176.094 0.144 0.000 1.016 137 V CA -0.516 61.811 62.300 0.044 0.000 0.832 137 V CB 1.452 33.331 31.823 0.093 0.000 0.999 137 V HN 0.881 nan 8.190 nan 0.000 0.439 138 c N 7.751 126.412 118.600 0.102 0.000 2.264 138 c HA 0.689 5.259 4.570 -0.000 0.000 0.324 138 c C -0.188 173.873 174.090 -0.049 0.000 1.267 138 c CA -0.549 55.801 56.329 0.035 0.000 1.618 138 c CB -0.800 41.672 42.510 -0.062 0.000 2.278 138 c HN 0.841 nan 8.230 nan 0.000 0.499 139 L N 7.587 128.800 121.223 -0.016 0.000 2.313 139 L HA 0.616 4.956 4.340 -0.000 0.000 0.283 139 L C -0.399 176.481 176.870 0.016 0.000 1.013 139 L CA -0.342 54.509 54.840 0.018 0.000 0.816 139 L CB 1.306 43.421 42.059 0.094 0.000 1.236 139 L HN 0.542 nan 8.230 nan 0.000 0.419 140 I N 2.833 123.438 120.570 0.059 0.000 2.418 140 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 140 I C -0.075 176.210 176.117 0.280 0.000 1.008 140 I CA -0.150 61.199 61.300 0.081 0.000 1.104 140 I CB 1.927 39.906 38.000 -0.035 0.000 1.264 140 I HN 0.647 nan 8.210 nan 0.000 0.438 141 S N 2.938 118.797 115.700 0.263 0.000 2.618 141 S HA 0.509 4.979 4.470 -0.000 0.000 0.277 141 S C -0.670 174.082 174.600 0.253 0.000 1.138 141 S CA -0.723 57.633 58.200 0.260 0.000 0.844 141 S CB 2.048 65.321 63.200 0.122 0.000 1.127 141 S HN 0.684 nan 8.310 nan 0.000 0.474 142 D N 0.501 120.960 120.400 0.099 0.000 2.705 142 D HA -0.128 4.512 4.640 -0.000 0.000 0.240 142 D C -0.495 175.873 176.300 0.114 0.000 1.137 142 D CA 1.444 55.473 54.000 0.049 0.000 0.677 142 D CB -1.816 39.013 40.800 0.049 0.000 1.049 142 D HN 0.578 nan 8.370 nan 0.000 0.427 143 F N -1.135 118.840 119.950 0.042 0.000 2.507 143 F HA 0.769 5.296 4.527 -0.000 0.000 0.327 143 F C -0.561 175.342 175.800 0.172 0.000 1.068 143 F CA -1.464 56.495 58.000 -0.067 0.000 0.965 143 F CB 1.451 40.247 39.000 -0.339 0.000 1.192 143 F HN -0.073 nan 8.300 nan 0.000 0.476 144 Y N 2.670 123.070 120.300 0.166 0.000 2.482 144 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 144 Y C -2.882 173.267 175.900 0.416 0.000 1.091 144 Y CA -2.365 55.893 58.100 0.262 0.000 1.027 144 Y CB 2.541 41.106 38.460 0.174 0.000 1.306 144 Y HN 0.508 nan 8.280 nan 0.000 0.446 145 P HA 0.181 nan 4.420 nan 0.000 0.275 145 P C -0.132 176.981 177.300 -0.311 0.000 1.270 145 P CA -0.096 62.461 63.100 -0.905 0.000 0.791 145 P CB 0.737 32.023 31.700 -0.690 0.000 1.089 146 G N -0.863 107.488 108.800 -0.749 0.000 3.636 146 G HA2 0.489 4.449 3.960 -0.000 0.000 0.260 146 G HA3 0.489 4.449 3.960 -0.000 0.000 0.260 146 G C -0.310 174.428 174.900 -0.269 0.000 1.014 146 G CA -0.094 44.450 45.100 -0.925 0.000 1.797 146 G HN 0.675 nan 8.290 nan 0.000 0.637 147 A N 0.345 123.199 122.820 0.057 0.000 2.491 147 A HA 0.723 5.043 4.320 -0.000 0.000 0.293 147 A C -0.705 176.901 177.584 0.035 0.000 1.047 147 A CA -0.460 51.588 52.037 0.019 0.000 0.735 147 A CB 1.379 20.327 19.000 -0.087 0.000 1.281 147 A HN 1.303 nan 8.150 nan 0.000 0.398 148 V N -0.548 119.351 119.914 -0.026 0.000 3.078 148 V HA 0.972 5.092 4.120 -0.000 0.000 0.311 148 V C -0.152 175.889 176.094 -0.089 0.000 1.138 148 V CA -0.332 61.891 62.300 -0.128 0.000 1.007 148 V CB 1.550 33.157 31.823 -0.360 0.000 1.045 148 V HN 1.362 nan 8.190 nan 0.000 0.432 149 T N -0.389 114.109 114.554 -0.094 0.000 2.855 149 T HA 0.853 5.203 4.350 -0.000 0.000 0.281 149 T C -0.619 174.027 174.700 -0.090 0.000 1.007 149 T CA -0.735 61.325 62.100 -0.067 0.000 1.009 149 T CB 1.670 70.508 68.868 -0.050 0.000 0.983 149 T HN 0.899 nan 8.240 nan 0.000 0.455 150 V N 1.150 121.026 119.914 -0.063 0.000 2.680 150 V HA 0.904 5.024 4.120 -0.000 0.000 0.309 150 V C -0.178 175.877 176.094 -0.065 0.000 1.052 150 V CA -0.888 61.349 62.300 -0.105 0.000 0.908 150 V CB 1.608 33.377 31.823 -0.091 0.000 1.001 150 V HN 1.398 nan 8.190 nan 0.000 0.431 151 A N 3.178 125.904 122.820 -0.156 0.000 2.488 151 A HA 0.803 5.123 4.320 -0.000 0.000 0.298 151 A C -1.964 175.534 177.584 -0.144 0.000 1.044 151 A CA -0.540 51.467 52.037 -0.050 0.000 0.693 151 A CB 1.096 20.081 19.000 -0.025 0.000 1.272 151 A HN 0.746 nan 8.150 nan 0.000 0.402 152 W N 1.431 122.745 121.300 0.023 0.000 2.551 152 W HA 0.648 5.308 4.660 -0.000 0.000 0.330 152 W C 0.126 176.674 176.519 0.049 0.000 1.063 152 W CA -0.235 57.138 57.345 0.048 0.000 1.222 152 W CB 1.927 31.425 29.460 0.063 0.000 1.349 152 W HN 0.546 nan 8.180 nan 0.000 0.536 153 K N 2.236 122.806 120.400 0.283 0.000 2.376 153 K HA 0.671 4.991 4.320 -0.000 0.000 0.257 153 K C -0.631 176.037 176.600 0.113 0.000 0.939 153 K CA -0.942 55.431 56.287 0.144 0.000 0.809 153 K CB 1.898 34.430 32.500 0.053 0.000 1.121 153 K HN 0.465 nan 8.250 nan 0.000 0.425 154 A N 3.694 126.491 122.820 -0.039 0.000 2.391 154 A HA 0.224 4.544 4.320 -0.000 0.000 0.316 154 A C 0.222 177.574 177.584 -0.386 0.000 1.381 154 A CA -0.086 51.678 52.037 -0.455 0.000 0.998 154 A CB -0.166 18.572 19.000 -0.436 0.000 1.147 154 A HN 0.966 nan 8.150 nan 0.000 0.545 155 D N 1.183 121.335 120.400 -0.414 0.000 4.565 155 D HA -0.289 4.351 4.640 -0.000 0.000 0.225 155 D C 1.267 177.522 176.300 -0.074 0.000 0.678 155 D CA 3.058 56.964 54.000 -0.157 0.000 1.701 155 D CB -1.085 39.698 40.800 -0.027 0.000 1.028 155 D HN 1.142 nan 8.370 nan 0.000 0.400 156 S N -1.514 114.161 115.700 -0.042 0.000 2.911 156 S HA 0.344 4.814 4.470 -0.000 0.000 0.261 156 S C -0.270 174.328 174.600 -0.004 0.000 1.021 156 S CA -0.078 58.111 58.200 -0.018 0.000 1.222 156 S CB 0.871 64.065 63.200 -0.011 0.000 1.171 156 S HN 0.178 nan 8.310 nan 0.000 0.669 157 S N 4.160 119.857 115.700 -0.005 0.000 2.429 157 S HA 0.574 5.044 4.470 -0.000 0.000 0.302 157 S C -2.740 171.874 174.600 0.024 0.000 1.115 157 S CA -0.970 57.238 58.200 0.013 0.000 1.095 157 S CB 0.898 64.112 63.200 0.025 0.000 0.987 157 S HN 0.195 nan 8.310 nan 0.000 0.474 158 P HA -0.086 nan 4.420 nan 0.000 0.262 158 P C -0.759 176.587 177.300 0.078 0.000 1.151 158 P CA 0.356 63.494 63.100 0.063 0.000 0.757 158 P CB 0.289 32.019 31.700 0.049 0.000 0.754 159 V N 4.514 124.501 119.914 0.122 0.000 2.531 159 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 159 V C 0.429 176.598 176.094 0.124 0.000 1.034 159 V CA -0.330 62.040 62.300 0.115 0.000 0.865 159 V CB 1.758 33.658 31.823 0.129 0.000 0.995 159 V HN 0.403 nan 8.190 nan 0.000 0.424 160 K N 4.433 124.880 120.400 0.078 0.000 2.435 160 K HA 0.439 4.759 4.320 -0.000 0.000 0.199 160 K C 0.659 177.279 176.600 0.033 0.000 1.153 160 K CA 0.669 56.998 56.287 0.070 0.000 0.974 160 K CB 1.354 33.890 32.500 0.061 0.000 0.997 160 K HN 0.758 nan 8.250 nan 0.000 0.547 161 A N 0.784 123.614 122.820 0.016 0.000 2.388 161 A HA 0.505 4.825 4.320 -0.000 0.000 0.257 161 A C 0.884 178.442 177.584 -0.043 0.000 1.095 161 A CA 0.635 52.669 52.037 -0.004 0.000 0.791 161 A CB -0.108 18.894 19.000 0.003 0.000 1.029 161 A HN 0.438 nan 8.150 nan 0.000 0.489 162 G N 0.669 109.441 108.800 -0.047 0.000 2.246 162 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.273 162 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.273 162 G C -0.069 174.759 174.900 -0.119 0.000 1.055 162 G CA 0.260 45.311 45.100 -0.081 0.000 0.851 162 G HN 1.351 nan 8.290 nan 0.000 0.500 163 V N -0.205 119.667 119.914 -0.069 0.000 2.398 163 V HA 0.705 4.825 4.120 -0.000 0.000 0.286 163 V C -0.081 176.034 176.094 0.035 0.000 1.026 163 V CA -0.653 61.619 62.300 -0.047 0.000 0.868 163 V CB 1.851 33.693 31.823 0.033 0.000 0.982 163 V HN 0.327 nan 8.190 nan 0.000 0.443 164 E N 2.222 122.473 120.200 0.085 0.000 2.241 164 E HA 0.619 4.969 4.350 -0.000 0.000 0.263 164 E C -0.916 175.821 176.600 0.228 0.000 0.882 164 E CA -0.218 56.256 56.400 0.123 0.000 0.769 164 E CB 2.062 31.804 29.700 0.069 0.000 1.185 164 E HN 0.683 nan 8.360 nan 0.000 0.415 165 T N 2.442 117.108 114.554 0.186 0.000 2.848 165 T HA 0.442 4.792 4.350 -0.000 0.000 0.285 165 T C -0.440 174.356 174.700 0.159 0.000 0.995 165 T CA -0.845 61.370 62.100 0.191 0.000 0.970 165 T CB 1.156 70.119 68.868 0.159 0.000 0.976 165 T HN 0.520 nan 8.240 nan 0.000 0.441 166 T N 0.536 115.195 114.554 0.175 0.000 2.899 166 T HA 0.405 4.755 4.350 -0.000 0.000 0.295 166 T C 0.585 175.365 174.700 0.134 0.000 1.033 166 T CA -0.562 61.628 62.100 0.150 0.000 1.084 166 T CB 1.049 70.017 68.868 0.167 0.000 0.979 166 T HN 0.464 nan 8.240 nan 0.000 0.532 167 T N 2.931 117.555 114.554 0.116 0.000 2.904 167 T HA 0.494 4.844 4.350 -0.000 0.000 0.290 167 T C -2.276 172.519 174.700 0.158 0.000 1.018 167 T CA -1.489 60.680 62.100 0.115 0.000 1.075 167 T CB 0.143 69.061 68.868 0.083 0.000 0.986 167 T HN 0.605 nan 8.240 nan 0.000 0.523 168 P HA 0.457 nan 4.420 nan 0.000 0.279 168 P C -1.400 176.075 177.300 0.293 0.000 1.276 168 P CA -0.548 62.722 63.100 0.283 0.000 0.801 168 P CB 0.738 32.673 31.700 0.392 0.000 1.127 169 S N -1.963 113.924 115.700 0.313 0.000 2.570 169 S HA 0.482 4.952 4.470 -0.000 0.000 0.270 169 S C -1.054 173.472 174.600 -0.123 0.000 1.149 169 S CA -1.125 57.176 58.200 0.169 0.000 0.837 169 S CB 1.205 64.455 63.200 0.083 0.000 1.124 169 S HN 0.214 nan 8.310 nan 0.000 0.465 170 K N 1.382 121.575 120.400 -0.346 0.000 2.322 170 K HA 0.274 4.594 4.320 -0.000 0.000 0.283 170 K C 0.283 176.712 176.600 -0.285 0.000 1.042 170 K CA -0.301 55.640 56.287 -0.576 0.000 0.958 170 K CB 0.587 32.814 32.500 -0.455 0.000 0.984 170 K HN 0.563 nan 8.250 nan 0.000 0.473 171 Q N 0.273 119.909 119.800 -0.273 0.000 2.370 171 Q HA -0.008 4.332 4.340 -0.000 0.000 0.186 171 Q C 1.633 177.557 176.000 -0.126 0.000 1.093 171 Q CA 0.075 55.788 55.803 -0.149 0.000 1.142 171 Q CB 0.606 29.272 28.738 -0.119 0.000 1.175 171 Q HN 0.781 nan 8.270 nan 0.000 0.625 172 S N -0.326 115.325 115.700 -0.081 0.000 2.368 172 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 172 S C 1.067 175.623 174.600 -0.072 0.000 1.030 172 S CA 1.753 59.914 58.200 -0.064 0.000 0.999 172 S CB -0.703 62.471 63.200 -0.042 0.000 0.844 172 S HN 0.771 nan 8.310 nan 0.000 0.459 173 N N 0.827 119.482 118.700 -0.075 0.000 2.362 173 N HA 0.151 4.891 4.740 -0.000 0.000 0.204 173 N C -0.048 175.406 175.510 -0.093 0.000 1.166 173 N CA 0.354 53.362 53.050 -0.070 0.000 0.831 173 N CB -0.480 37.974 38.487 -0.054 0.000 1.008 173 N HN 0.441 nan 8.380 nan 0.000 0.472 174 N N -1.018 117.606 118.700 -0.127 0.000 2.900 174 N HA -0.202 4.538 4.740 -0.000 0.000 0.240 174 N C -0.784 174.629 175.510 -0.163 0.000 0.953 174 N CA 1.280 54.237 53.050 -0.154 0.000 0.950 174 N CB -0.731 37.694 38.487 -0.102 0.000 1.102 174 N HN 0.486 nan 8.380 nan 0.000 0.593 175 K N -0.620 119.696 120.400 -0.139 0.000 2.318 175 K HA 0.416 4.736 4.320 -0.000 0.000 0.243 175 K C -0.355 176.063 176.600 -0.303 0.000 1.047 175 K CA -0.184 56.059 56.287 -0.074 0.000 0.937 175 K CB 0.383 32.866 32.500 -0.028 0.000 1.225 175 K HN 0.001 nan 8.250 nan 0.000 0.506 176 Y N -0.904 119.151 120.300 -0.409 0.000 2.549 176 Y HA 0.549 5.098 4.550 -0.000 0.000 0.339 176 Y C -0.249 175.151 175.900 -0.832 0.000 1.053 176 Y CA -0.707 56.984 58.100 -0.681 0.000 1.105 176 Y CB 2.233 40.116 38.460 -0.962 0.000 1.258 176 Y HN 0.605 nan 8.280 nan 0.000 0.478 177 A N 0.968 123.649 122.820 -0.232 0.000 2.498 177 A HA 0.982 5.302 4.320 -0.000 0.000 0.298 177 A C -1.610 176.167 177.584 0.322 0.000 1.075 177 A CA -0.264 51.841 52.037 0.113 0.000 0.714 177 A CB 1.440 20.485 19.000 0.074 0.000 1.299 177 A HN 1.057 nan 8.150 nan 0.000 0.407 178 A N 0.302 123.357 122.820 0.392 0.000 2.604 178 A HA 0.850 5.170 4.320 -0.000 0.000 0.295 178 A C -0.519 177.167 177.584 0.171 0.000 1.067 178 A CA 0.103 52.316 52.037 0.293 0.000 0.683 178 A CB 1.180 20.383 19.000 0.338 0.000 1.281 178 A HN 2.001 nan 8.150 nan 0.000 0.407 179 S N 0.060 115.839 115.700 0.133 0.000 2.568 179 S HA 0.871 5.341 4.470 -0.000 0.000 0.293 179 S C -0.443 174.178 174.600 0.036 0.000 1.089 179 S CA -0.724 57.499 58.200 0.037 0.000 0.945 179 S CB 1.817 65.029 63.200 0.021 0.000 1.077 179 S HN 1.214 nan 8.310 nan 0.000 0.485 180 S N 0.568 116.232 115.700 -0.060 0.000 2.538 180 S HA 0.709 5.179 4.470 -0.000 0.000 0.288 180 S C -1.981 172.627 174.600 0.013 0.000 1.108 180 S CA -0.545 57.737 58.200 0.135 0.000 0.971 180 S CB 0.532 63.933 63.200 0.335 0.000 1.041 180 S HN 0.601 nan 8.310 nan 0.000 0.483 181 Y N 2.776 123.189 120.300 0.188 0.000 2.376 181 Y HA 0.652 5.202 4.550 -0.000 0.000 0.340 181 Y C -0.442 175.276 175.900 -0.304 0.000 0.965 181 Y CA -0.922 57.168 58.100 -0.017 0.000 1.078 181 Y CB 1.626 40.065 38.460 -0.036 0.000 1.193 181 Y HN 0.484 nan 8.280 nan 0.000 0.452 182 L N 2.708 123.614 121.223 -0.529 0.000 2.319 182 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 182 L C -0.584 176.012 176.870 -0.457 0.000 1.005 182 L CA -0.293 54.068 54.840 -0.798 0.000 0.828 182 L CB 1.495 42.532 42.059 -1.704 0.000 1.227 182 L HN 0.507 nan 8.230 nan 0.000 0.415 183 S N 6.035 121.553 115.700 -0.303 0.000 2.465 183 S HA 0.702 5.172 4.470 -0.000 0.000 0.279 183 S C -0.317 174.164 174.600 -0.198 0.000 1.201 183 S CA -0.335 57.739 58.200 -0.209 0.000 1.053 183 S CB 0.179 63.297 63.200 -0.136 0.000 0.953 183 S HN 0.531 nan 8.310 nan 0.000 0.488 184 L N 2.165 123.274 121.223 -0.189 0.000 2.309 184 L HA 0.584 4.924 4.340 -0.000 0.000 0.261 184 L C 0.649 177.487 176.870 -0.054 0.000 1.021 184 L CA -1.064 53.703 54.840 -0.120 0.000 0.823 184 L CB 2.115 44.073 42.059 -0.168 0.000 1.366 184 L HN 0.565 nan 8.230 nan 0.000 0.423 185 T N -2.846 111.716 114.554 0.014 0.000 2.899 185 T HA 0.241 4.591 4.350 -0.000 0.000 0.295 185 T C -2.060 172.699 174.700 0.098 0.000 1.033 185 T CA -1.518 60.607 62.100 0.042 0.000 1.084 185 T CB 1.313 70.215 68.868 0.056 0.000 0.979 185 T HN 0.322 nan 8.240 nan 0.000 0.532 186 P HA -0.066 nan 4.420 nan 0.000 0.219 186 P C 1.442 178.877 177.300 0.225 0.000 1.146 186 P CA 0.817 64.024 63.100 0.179 0.000 0.808 186 P CB 0.149 31.919 31.700 0.117 0.000 0.779 187 E N -0.513 119.778 120.200 0.152 0.000 2.112 187 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 187 E C 2.068 178.764 176.600 0.159 0.000 0.979 187 E CA 0.887 57.362 56.400 0.124 0.000 0.814 187 E CB -0.358 29.390 29.700 0.081 0.000 0.762 187 E HN 0.421 nan 8.360 nan 0.000 0.460 188 Q N 0.121 120.046 119.800 0.208 0.000 2.061 188 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 188 Q C 1.997 178.276 176.000 0.465 0.000 0.984 188 Q CA 1.422 57.420 55.803 0.324 0.000 0.846 188 Q CB -0.322 28.584 28.738 0.280 0.000 0.902 188 Q HN 0.452 nan 8.270 nan 0.000 0.421 189 W N 1.827 123.226 121.300 0.164 0.000 2.315 189 W HA -0.297 4.363 4.660 -0.000 0.000 0.323 189 W C 1.445 178.107 176.519 0.240 0.000 1.233 189 W CA 1.674 59.116 57.345 0.163 0.000 1.267 189 W CB -0.098 29.369 29.460 0.012 0.000 1.160 189 W HN 0.066 nan 8.180 nan 0.000 0.474 190 K N 0.505 120.831 120.400 -0.124 0.000 2.209 190 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 190 K C 2.328 178.835 176.600 -0.155 0.000 1.048 190 K CA 1.808 57.942 56.287 -0.254 0.000 0.940 190 K CB -0.385 32.074 32.500 -0.069 0.000 0.729 190 K HN 0.203 nan 8.250 nan 0.000 0.451 191 S N 0.690 116.367 115.700 -0.038 0.000 2.336 191 S HA -0.138 4.332 4.470 -0.000 0.000 0.214 191 S C 0.807 175.319 174.600 -0.147 0.000 1.032 191 S CA 0.366 58.515 58.200 -0.085 0.000 1.001 191 S CB -0.730 62.420 63.200 -0.084 0.000 0.953 191 S HN 0.262 nan 8.310 nan 0.000 0.430 192 H N 1.843 120.873 119.070 -0.067 0.000 2.929 192 H HA 0.248 4.804 4.556 -0.000 0.000 0.358 192 H C 1.407 176.616 175.328 -0.197 0.000 1.111 192 H CA 0.439 56.394 56.048 -0.155 0.000 1.409 192 H CB 0.570 30.149 29.762 -0.305 0.000 1.373 192 H HN 0.238 nan 8.280 nan 0.000 0.610 193 K N 0.826 121.185 120.400 -0.068 0.000 2.243 193 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 193 K C 0.102 176.647 176.600 -0.091 0.000 1.051 193 K CA 0.786 57.017 56.287 -0.094 0.000 0.970 193 K CB 0.333 32.793 32.500 -0.067 0.000 0.755 193 K HN 0.648 nan 8.250 nan 0.000 0.465 194 S N -0.818 114.830 115.700 -0.087 0.000 2.542 194 S HA 0.456 4.926 4.470 -0.000 0.000 0.276 194 S C -1.441 173.135 174.600 -0.041 0.000 1.148 194 S CA -1.033 57.167 58.200 -0.001 0.000 0.886 194 S CB 0.656 63.869 63.200 0.021 0.000 1.109 194 S HN 0.059 nan 8.310 nan 0.000 0.458 195 Y N 0.874 121.293 120.300 0.199 0.000 2.446 195 Y HA 0.753 5.303 4.550 -0.000 0.000 0.338 195 Y C 0.528 176.560 175.900 0.220 0.000 1.055 195 Y CA -0.378 57.870 58.100 0.248 0.000 1.101 195 Y CB 2.586 41.282 38.460 0.393 0.000 1.221 195 Y HN 0.833 nan 8.280 nan 0.000 0.460 196 S N 1.106 117.008 115.700 0.338 0.000 2.521 196 S HA 0.375 4.845 4.470 -0.000 0.000 0.295 196 S C -1.474 173.101 174.600 -0.043 0.000 1.098 196 S CA -0.714 57.562 58.200 0.125 0.000 0.999 196 S CB 1.463 64.683 63.200 0.032 0.000 1.034 196 S HN 0.753 nan 8.310 nan 0.000 0.483 197 c N 4.517 122.884 118.600 -0.387 0.000 2.239 197 c HA 0.535 5.105 4.570 -0.000 0.000 0.323 197 c C 0.025 173.813 174.090 -0.505 0.000 1.205 197 c CA -0.424 55.359 56.329 -0.910 0.000 1.584 197 c CB -0.707 41.074 42.510 -1.215 0.000 2.201 197 c HN 0.916 nan 8.230 nan 0.000 0.475 198 Q N 5.266 124.814 119.800 -0.419 0.000 2.331 198 Q HA 0.562 4.902 4.340 -0.000 0.000 0.257 198 Q C -1.449 174.400 176.000 -0.252 0.000 0.957 198 Q CA -0.301 55.350 55.803 -0.253 0.000 0.923 198 Q CB 1.329 29.973 28.738 -0.157 0.000 1.212 198 Q HN 0.696 nan 8.270 nan 0.000 0.443 199 V N 4.388 124.173 119.914 -0.215 0.000 2.347 199 V HA 0.310 4.430 4.120 -0.000 0.000 0.280 199 V C -0.241 175.766 176.094 -0.145 0.000 1.021 199 V CA -0.586 61.593 62.300 -0.202 0.000 0.847 199 V CB 1.520 33.202 31.823 -0.234 0.000 0.990 199 V HN 0.875 nan 8.190 nan 0.000 0.444 200 T N 3.474 117.954 114.554 -0.123 0.000 2.744 200 T HA 0.369 4.719 4.350 -0.000 0.000 0.291 200 T C -0.362 174.304 174.700 -0.056 0.000 0.957 200 T CA -0.339 61.713 62.100 -0.079 0.000 1.002 200 T CB 0.496 69.321 68.868 -0.072 0.000 0.919 200 T HN 0.688 nan 8.240 nan 0.000 0.468 201 H N 3.161 122.146 119.070 -0.142 0.000 2.587 201 H HA 0.123 4.679 4.556 -0.000 0.000 0.325 201 H C -0.164 175.124 175.328 -0.067 0.000 1.012 201 H CA -0.361 55.613 56.048 -0.123 0.000 1.213 201 H CB 0.578 30.272 29.762 -0.113 0.000 1.431 201 H HN 0.791 nan 8.280 nan 0.000 0.492 202 E N 3.710 123.727 120.200 -0.305 0.000 2.228 202 E HA -0.242 4.108 4.350 -0.000 0.000 0.213 202 E C 0.990 177.530 176.600 -0.099 0.000 1.282 202 E CA 0.923 57.181 56.400 -0.235 0.000 0.707 202 E CB -1.591 27.926 29.700 -0.306 0.000 1.150 202 E HN 1.167 nan 8.360 nan 0.000 0.362 203 G N -0.727 108.029 108.800 -0.073 0.000 2.234 203 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.260 203 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.260 203 G C 0.359 175.243 174.900 -0.025 0.000 0.987 203 G CA 0.494 45.569 45.100 -0.043 0.000 0.625 203 G HN 0.441 nan 8.290 nan 0.000 0.532 204 S N 1.199 116.893 115.700 -0.011 0.000 2.457 204 S HA 0.638 5.108 4.470 -0.000 0.000 0.289 204 S C 0.183 174.775 174.600 -0.012 0.000 1.163 204 S CA 0.052 58.252 58.200 -0.001 0.000 1.078 204 S CB 1.621 64.836 63.200 0.025 0.000 0.987 204 S HN 0.416 nan 8.310 nan 0.000 0.482 205 T N 2.907 117.444 114.554 -0.029 0.000 2.794 205 T HA 0.488 4.838 4.350 -0.000 0.000 0.280 205 T C -0.464 174.203 174.700 -0.055 0.000 0.987 205 T CA -0.483 61.587 62.100 -0.050 0.000 0.993 205 T CB 1.155 69.991 68.868 -0.054 0.000 0.939 205 T HN 0.303 nan 8.240 nan 0.000 0.449 206 V N 3.216 123.083 119.914 -0.079 0.000 2.409 206 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 206 V C 0.007 176.035 176.094 -0.109 0.000 1.020 206 V CA -0.717 61.533 62.300 -0.083 0.000 0.848 206 V CB 1.595 33.365 31.823 -0.089 0.000 0.990 206 V HN 0.856 nan 8.190 nan 0.000 0.430 207 E N 4.156 124.299 120.200 -0.094 0.000 2.171 207 E HA 0.511 4.861 4.350 -0.000 0.000 0.271 207 E C -1.076 175.466 176.600 -0.097 0.000 0.916 207 E CA -0.876 55.460 56.400 -0.107 0.000 0.774 207 E CB 1.214 30.866 29.700 -0.079 0.000 1.128 207 E HN 0.390 nan 8.360 nan 0.000 0.403 208 K N 2.119 122.447 120.400 -0.120 0.000 2.259 208 K HA 0.493 4.813 4.320 -0.000 0.000 0.252 208 K C -0.965 175.610 176.600 -0.042 0.000 0.936 208 K CA -0.681 55.554 56.287 -0.086 0.000 0.810 208 K CB 2.111 34.545 32.500 -0.111 0.000 1.143 208 K HN 0.470 nan 8.250 nan 0.000 0.427 209 T N 0.741 115.299 114.554 0.007 0.000 2.876 209 T HA 0.572 4.922 4.350 -0.000 0.000 0.289 209 T C -0.490 174.280 174.700 0.117 0.000 1.014 209 T CA -0.810 61.333 62.100 0.072 0.000 0.986 209 T CB 1.552 70.449 68.868 0.049 0.000 1.021 209 T HN 0.356 nan 8.240 nan 0.000 0.458 210 V N -0.604 119.444 119.914 0.224 0.000 2.876 210 V HA 1.026 5.146 4.120 -0.000 0.000 0.312 210 V C -0.597 175.708 176.094 0.352 0.000 1.085 210 V CA -1.379 61.093 62.300 0.287 0.000 0.945 210 V CB 1.474 33.505 31.823 0.347 0.000 1.017 210 V HN 1.127 nan 8.190 nan 0.000 0.428 211 A N 3.971 126.948 122.820 0.261 0.000 2.318 211 A HA 0.949 5.269 4.320 -0.000 0.000 0.317 211 A C -2.619 174.987 177.584 0.037 0.000 1.159 211 A CA -1.909 50.184 52.037 0.093 0.000 0.799 211 A CB 0.863 19.885 19.000 0.037 0.000 1.194 211 A HN 0.814 nan 8.150 nan 0.000 0.479 212 P HA 0.102 nan 4.420 nan 0.000 0.263 212 P C 0.148 177.416 177.300 -0.055 0.000 1.168 212 P CA 0.798 63.604 63.100 -0.490 0.000 0.759 212 P CB 0.541 31.708 31.700 -0.889 0.000 0.782 213 T N 0.000 114.634 114.554 0.134 0.000 3.816 213 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 213 T CA 0.000 62.176 62.100 0.127 0.000 1.349 213 T CB 0.000 68.973 68.868 0.174 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658