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 1ar1_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDVLGDLPVI GKPVNGGMNF QPASSPLAHD QQWLDHFVLY IITAVTIFVC DATA SEQUENCE LLLLICIVRF NRRANPVPAR FTHNTPIEVI WTLVPVLILV AIGAFSLPIL DATA SEQUENCE FRSQEMPNDP DLVIKAIGHQ WYWSYEYPND GVAFDALMLE KEALADAGYS DATA SEQUENCE EDEYLLATDN PVVVPVGKKV LVQVTATDVI HAWTIPAFAV KQDAVPGRIA DATA SEQUENCE QLWFSVDQEG VYFGQCSELC GINHAYMPIV VKAVSQEKYE AWLAGAKEEF DATA SEQUENCE AA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.035 176.000 0.059 0.000 1.003 1 Q CA 0.000 55.849 55.803 0.077 0.000 1.022 1 Q CB 0.000 28.833 28.738 0.159 0.000 1.108 2 D N -0.351 120.093 120.400 0.073 0.000 2.087 2 D HA -0.100 4.547 4.640 0.011 0.000 0.201 2 D C 1.547 177.882 176.300 0.057 0.000 0.980 2 D CA 1.573 55.604 54.000 0.051 0.000 0.849 2 D CB 0.098 40.922 40.800 0.040 0.000 1.001 2 D HN 0.195 nan 8.370 nan 0.000 0.452 3 V N 0.554 120.521 119.914 0.088 0.000 2.358 3 V HA -0.062 4.065 4.120 0.011 0.000 0.246 3 V C 1.004 177.147 176.094 0.082 0.000 1.047 3 V CA 1.042 63.398 62.300 0.093 0.000 1.035 3 V CB -0.378 31.525 31.823 0.133 0.000 0.658 3 V HN 0.173 nan 8.190 nan 0.000 0.452 4 L N 2.674 123.951 121.223 0.090 0.000 2.416 4 L HA 0.425 4.771 4.340 0.011 0.000 0.243 4 L C 0.696 177.573 176.870 0.012 0.000 1.373 4 L CA 0.221 55.083 54.840 0.037 0.000 1.227 4 L CB -1.121 40.946 42.059 0.013 0.000 1.428 4 L HN 0.354 nan 8.230 nan 0.000 0.425 5 G N -0.768 108.040 108.800 0.012 0.000 2.371 5 G HA2 0.357 4.324 3.960 0.011 0.000 0.326 5 G HA3 0.357 4.324 3.960 0.011 0.000 0.326 5 G C 0.002 174.892 174.900 -0.016 0.000 1.127 5 G CA -0.384 44.714 45.100 -0.004 0.000 0.885 5 G HN 0.520 nan 8.290 nan 0.000 0.477 6 D N -0.417 119.965 120.400 -0.030 0.000 2.737 6 D HA -0.163 4.484 4.640 0.011 0.000 0.233 6 D C 0.580 176.857 176.300 -0.038 0.000 1.155 6 D CA 0.804 54.785 54.000 -0.032 0.000 0.667 6 D CB -0.979 39.811 40.800 -0.018 0.000 1.060 6 D HN 0.289 nan 8.370 nan 0.000 0.427 7 L N 0.699 121.889 121.223 -0.055 0.000 2.426 7 L HA 0.265 4.612 4.340 0.011 0.000 0.271 7 L C -1.175 175.642 176.870 -0.089 0.000 1.169 7 L CA -1.268 53.531 54.840 -0.067 0.000 0.836 7 L CB 0.275 42.284 42.059 -0.083 0.000 1.112 7 L HN -0.125 nan 8.230 nan 0.000 0.465 8 P HA 0.130 nan 4.420 nan 0.000 0.277 8 P C -0.900 176.293 177.300 -0.178 0.000 1.240 8 P CA -0.401 62.639 63.100 -0.100 0.000 0.798 8 P CB 1.429 33.086 31.700 -0.071 0.000 0.979 9 V N 4.295 124.125 119.914 -0.141 0.000 2.353 9 V HA 0.045 4.172 4.120 0.011 0.000 0.264 9 V C 1.395 177.373 176.094 -0.193 0.000 1.049 9 V CA -0.070 62.116 62.300 -0.190 0.000 0.896 9 V CB 0.191 31.999 31.823 -0.026 0.000 1.025 9 V HN 0.438 nan 8.190 nan 0.000 0.475 10 I N 3.827 124.178 120.570 -0.366 0.000 3.325 10 I HA 0.220 4.397 4.170 0.011 0.000 0.237 10 I C 2.062 178.126 176.117 -0.089 0.000 1.068 10 I CA 0.870 62.043 61.300 -0.211 0.000 1.511 10 I CB -1.170 36.708 38.000 -0.202 0.000 1.409 10 I HN 0.647 nan 8.210 nan 0.000 0.464 11 G N 4.045 112.800 108.800 -0.075 0.000 2.726 11 G HA2 0.078 4.045 3.960 0.011 0.000 0.283 11 G HA3 0.078 4.045 3.960 0.011 0.000 0.283 11 G C 0.273 175.192 174.900 0.032 0.000 0.689 11 G CA 0.167 45.297 45.100 0.049 0.000 2.087 11 G HN 0.298 nan 8.290 nan 0.000 0.546 12 K N 2.666 123.122 120.400 0.093 0.000 2.535 12 K HA 0.376 4.703 4.320 0.011 0.000 0.251 12 K C -2.795 173.863 176.600 0.096 0.000 0.942 12 K CA -1.788 54.623 56.287 0.207 0.000 0.798 12 K CB 3.105 35.776 32.500 0.284 0.000 1.267 12 K HN 0.112 nan 8.250 nan 0.000 0.434 13 P HA 0.058 nan 4.420 nan 0.000 0.270 13 P C -0.596 176.716 177.300 0.020 0.000 1.223 13 P CA -0.441 62.671 63.100 0.019 0.000 0.785 13 P CB 0.845 32.537 31.700 -0.013 0.000 0.923 14 V N 1.136 121.055 119.914 0.008 0.000 2.715 14 V HA 0.281 4.407 4.120 0.011 0.000 0.310 14 V C 0.532 176.623 176.094 -0.004 0.000 1.054 14 V CA -0.944 61.361 62.300 0.008 0.000 0.928 14 V CB 1.390 33.220 31.823 0.011 0.000 1.007 14 V HN 0.523 nan 8.190 nan 0.000 0.437 15 N N 2.274 120.973 118.700 -0.002 0.000 2.483 15 N HA 0.340 5.087 4.740 0.011 0.000 0.264 15 N C 1.138 176.642 175.510 -0.010 0.000 1.197 15 N CA 1.660 54.706 53.050 -0.008 0.000 0.927 15 N CB 0.975 39.459 38.487 -0.004 0.000 1.065 15 N HN 1.141 nan 8.380 nan 0.000 0.461 16 G N 1.464 110.255 108.800 -0.016 0.000 2.168 16 G HA2 -0.206 3.760 3.960 0.011 0.000 0.263 16 G HA3 -0.206 3.760 3.960 0.011 0.000 0.263 16 G C 0.527 175.414 174.900 -0.022 0.000 0.977 16 G CA 0.303 45.393 45.100 -0.018 0.000 0.659 16 G HN 0.904 nan 8.290 nan 0.000 0.533 17 G N -0.966 107.819 108.800 -0.024 0.000 2.491 17 G HA2 0.502 4.469 3.960 0.011 0.000 0.242 17 G HA3 0.502 4.469 3.960 0.011 0.000 0.242 17 G C 0.861 175.730 174.900 -0.052 0.000 1.266 17 G CA 0.220 45.302 45.100 -0.030 0.000 0.844 17 G HN 0.367 nan 8.290 nan 0.000 0.571 18 M N 0.997 120.562 119.600 -0.060 0.000 2.304 18 M HA 0.185 4.671 4.480 0.011 0.000 0.281 18 M C 0.408 176.620 176.300 -0.147 0.000 1.014 18 M CA -0.121 55.126 55.300 -0.088 0.000 1.054 18 M CB 0.399 32.964 32.600 -0.059 0.000 1.551 18 M HN 0.377 nan 8.290 nan 0.000 0.548 19 N N -0.118 118.504 118.700 -0.130 0.000 2.741 19 N HA 0.475 5.221 4.740 0.011 0.000 0.310 19 N C -0.700 174.686 175.510 -0.207 0.000 1.295 19 N CA -0.411 52.523 53.050 -0.193 0.000 0.893 19 N CB 0.622 39.087 38.487 -0.037 0.000 1.247 19 N HN -0.133 nan 8.380 nan 0.000 0.596 20 F N 1.089 121.035 119.950 -0.007 0.000 2.480 20 F HA 0.129 4.662 4.527 0.010 0.000 0.319 20 F C 1.605 177.393 175.800 -0.020 0.000 1.230 20 F CA 0.046 58.035 58.000 -0.018 0.000 1.285 20 F CB 0.255 39.243 39.000 -0.020 0.000 1.208 20 F HN 0.108 nan 8.300 nan 0.000 0.579 21 Q N 1.000 120.925 119.800 0.209 0.000 2.368 21 Q HA 0.221 4.568 4.340 0.011 0.000 0.237 21 Q C -2.264 173.785 176.000 0.080 0.000 0.987 21 Q CA -1.836 54.026 55.803 0.099 0.000 0.896 21 Q CB 0.452 29.222 28.738 0.054 0.000 1.241 21 Q HN 0.188 nan 8.270 nan 0.000 0.485 22 P HA -0.122 nan 4.420 nan 0.000 0.255 22 P C -1.347 175.953 177.300 0.001 0.000 1.161 22 P CA 0.369 63.499 63.100 0.051 0.000 0.768 22 P CB 0.203 31.949 31.700 0.078 0.000 0.746 23 A N 3.841 126.604 122.820 -0.096 0.000 2.545 23 A HA 0.163 4.490 4.320 0.011 0.000 0.253 23 A C 0.891 178.305 177.584 -0.284 0.000 1.074 23 A CA 0.652 52.506 52.037 -0.305 0.000 0.760 23 A CB -0.297 18.325 19.000 -0.630 0.000 1.005 23 A HN 0.470 nan 8.150 nan 0.000 0.506 24 S N 0.736 116.339 115.700 -0.162 0.000 2.855 24 S HA 0.337 4.814 4.470 0.011 0.000 0.249 24 S C 0.087 174.580 174.600 -0.177 0.000 1.033 24 S CA 0.208 58.367 58.200 -0.069 0.000 1.038 24 S CB -0.137 63.106 63.200 0.073 0.000 0.960 24 S HN 1.298 nan 8.310 nan 0.000 0.548 25 S N 0.029 115.613 115.700 -0.193 0.000 2.570 25 S HA 0.574 5.051 4.470 0.011 0.000 0.270 25 S C -2.976 171.594 174.600 -0.049 0.000 1.149 25 S CA -1.194 56.896 58.200 -0.183 0.000 0.837 25 S CB 1.533 64.562 63.200 -0.285 0.000 1.124 25 S HN -0.191 nan 8.310 nan 0.000 0.465 26 P HA -0.063 nan 4.420 nan 0.000 0.216 26 P C 1.520 178.849 177.300 0.047 0.000 1.153 26 P CA 1.213 64.376 63.100 0.106 0.000 0.858 26 P CB -0.101 31.663 31.700 0.107 0.000 0.789 27 L N -1.230 119.947 121.223 -0.076 0.000 2.042 27 L HA -0.187 4.159 4.340 0.011 0.000 0.210 27 L C 2.479 179.295 176.870 -0.091 0.000 1.076 27 L CA 1.724 56.503 54.840 -0.102 0.000 0.749 27 L CB -1.427 40.492 42.059 -0.233 0.000 0.893 27 L HN -0.038 nan 8.230 nan 0.000 0.432 28 A N -0.555 122.180 122.820 -0.141 0.000 1.933 28 A HA -0.231 4.095 4.320 0.011 0.000 0.218 28 A C 1.959 179.430 177.584 -0.188 0.000 1.175 28 A CA 1.619 53.535 52.037 -0.201 0.000 0.628 28 A CB -0.796 18.059 19.000 -0.242 0.000 0.814 28 A HN 0.451 nan 8.150 nan 0.000 0.444 29 H N -0.325 118.717 119.070 -0.047 0.000 2.299 29 H HA -0.107 4.456 4.556 0.011 0.000 0.302 29 H C 1.809 177.154 175.328 0.029 0.000 1.078 29 H CA 1.486 57.527 56.048 -0.012 0.000 1.323 29 H CB 0.023 29.774 29.762 -0.019 0.000 1.381 29 H HN 0.410 nan 8.280 nan 0.000 0.498 30 D N 0.212 120.695 120.400 0.138 0.000 2.087 30 D HA -0.205 4.442 4.640 0.011 0.000 0.192 30 D C 2.234 178.645 176.300 0.184 0.000 0.993 30 D CA 1.015 55.090 54.000 0.125 0.000 0.828 30 D CB -0.451 40.394 40.800 0.076 0.000 0.968 30 D HN 0.364 nan 8.370 nan 0.000 0.448 31 Q N 0.713 120.548 119.800 0.059 0.000 2.077 31 Q HA -0.223 4.124 4.340 0.011 0.000 0.206 31 Q C 1.923 177.871 176.000 -0.087 0.000 0.989 31 Q CA 1.601 57.393 55.803 -0.018 0.000 0.853 31 Q CB -0.186 28.474 28.738 -0.130 0.000 0.907 31 Q HN 0.459 nan 8.270 nan 0.000 0.418 32 Q N -1.171 118.538 119.800 -0.152 0.000 2.291 32 Q HA -0.153 4.193 4.340 0.011 0.000 0.205 32 Q C 1.681 177.719 176.000 0.063 0.000 0.970 32 Q CA 1.167 56.851 55.803 -0.198 0.000 0.876 32 Q CB -0.204 28.417 28.738 -0.196 0.000 0.935 32 Q HN 0.502 nan 8.270 nan 0.000 0.455 33 W N 1.085 122.375 121.300 -0.017 0.000 2.413 33 W HA -0.176 4.489 4.660 0.008 0.000 0.315 33 W C 1.812 178.380 176.519 0.082 0.000 1.186 33 W CA 0.775 58.138 57.345 0.030 0.000 1.326 33 W CB -0.438 29.022 29.460 0.000 0.000 1.153 33 W HN 0.113 nan 8.180 nan 0.000 0.489 34 L N 1.566 123.025 121.223 0.393 0.000 2.081 34 L HA -0.231 4.116 4.340 0.011 0.000 0.212 34 L C 1.851 178.735 176.870 0.023 0.000 1.080 34 L CA 2.826 57.787 54.840 0.203 0.000 0.754 34 L CB -1.388 40.919 42.059 0.414 0.000 0.893 34 L HN 0.217 nan 8.230 nan 0.000 0.433 35 D N -2.080 118.348 120.400 0.046 0.000 2.117 35 D HA -0.267 4.380 4.640 0.011 0.000 0.198 35 D C 2.235 178.544 176.300 0.014 0.000 0.982 35 D CA 1.245 55.285 54.000 0.067 0.000 0.828 35 D CB -0.164 40.731 40.800 0.158 0.000 0.967 35 D HN 0.571 nan 8.370 nan 0.000 0.464 36 H N -0.951 118.040 119.070 -0.133 0.000 2.353 36 H HA -0.161 4.400 4.556 0.009 0.000 0.300 36 H C 1.951 177.045 175.328 -0.389 0.000 1.090 36 H CA 1.356 57.251 56.048 -0.256 0.000 1.327 36 H CB -0.263 29.313 29.762 -0.310 0.000 1.383 36 H HN 0.257 nan 8.280 nan 0.000 0.508 37 F N 1.586 121.114 119.950 -0.703 0.000 2.026 37 F HA -0.212 4.321 4.527 0.009 0.000 0.296 37 F C 2.412 177.947 175.800 -0.442 0.000 1.133 37 F CA 1.599 59.136 58.000 -0.771 0.000 1.188 37 F CB -1.009 37.292 39.000 -1.165 0.000 0.968 37 F HN -0.052 nan 8.300 nan 0.000 0.476 38 V N 0.776 120.383 119.914 -0.511 0.000 2.568 38 V HA -0.261 3.866 4.120 0.011 0.000 0.253 38 V C 2.410 178.333 176.094 -0.285 0.000 1.072 38 V CA 1.572 63.597 62.300 -0.458 0.000 1.084 38 V CB -0.959 30.740 31.823 -0.206 0.000 0.676 38 V HN 0.475 nan 8.190 nan 0.000 0.469 39 L N -0.690 120.398 121.223 -0.224 0.000 2.017 39 L HA -0.168 4.178 4.340 0.011 0.000 0.208 39 L C 2.339 179.198 176.870 -0.018 0.000 1.073 39 L CA 2.159 56.934 54.840 -0.109 0.000 0.745 39 L CB -0.853 41.150 42.059 -0.094 0.000 0.894 39 L HN 0.290 nan 8.230 nan 0.000 0.432 40 Y N -0.057 120.030 120.300 -0.355 0.000 2.181 40 Y HA -0.208 4.347 4.550 0.008 0.000 0.288 40 Y C 2.602 178.356 175.900 -0.243 0.000 1.146 40 Y CA 1.273 59.201 58.100 -0.288 0.000 1.164 40 Y CB -0.749 37.532 38.460 -0.298 0.000 0.982 40 Y HN 0.195 nan 8.280 nan 0.000 0.515 41 I N 0.003 120.477 120.570 -0.159 0.000 2.127 41 I HA -0.325 3.852 4.170 0.011 0.000 0.241 41 I C 2.215 178.259 176.117 -0.122 0.000 1.075 41 I CA 1.989 63.173 61.300 -0.192 0.000 1.334 41 I CB -0.631 37.169 38.000 -0.334 0.000 1.040 41 I HN 0.203 nan 8.210 nan 0.000 0.405 42 I N -1.689 118.814 120.570 -0.112 0.000 2.676 42 I HA -0.120 4.056 4.170 0.011 0.000 0.259 42 I C 2.159 178.247 176.117 -0.048 0.000 1.194 42 I CA 1.466 62.726 61.300 -0.068 0.000 1.473 42 I CB -1.122 36.842 38.000 -0.060 0.000 1.096 42 I HN -0.025 nan 8.210 nan 0.000 0.443 43 T N 1.031 115.552 114.554 -0.054 0.000 2.857 43 T HA 0.105 4.462 4.350 0.011 0.000 0.266 43 T C 2.134 176.795 174.700 -0.065 0.000 1.048 43 T CA 1.306 63.371 62.100 -0.058 0.000 1.139 43 T CB -0.406 68.413 68.868 -0.082 0.000 0.874 43 T HN 0.540 nan 8.240 nan 0.000 0.455 44 A N 1.392 124.162 122.820 -0.083 0.000 1.851 44 A HA -0.084 4.243 4.320 0.011 0.000 0.216 44 A C 2.569 180.157 177.584 0.006 0.000 1.195 44 A CA 1.612 53.609 52.037 -0.067 0.000 0.622 44 A CB -1.223 17.723 19.000 -0.091 0.000 0.831 44 A HN 0.317 nan 8.150 nan 0.000 0.444 45 V N -0.078 119.840 119.914 0.007 0.000 2.282 45 V HA -0.281 3.846 4.120 0.011 0.000 0.249 45 V C 2.747 178.898 176.094 0.095 0.000 1.057 45 V CA 2.597 64.943 62.300 0.076 0.000 1.032 45 V CB -1.397 30.446 31.823 0.034 0.000 0.645 45 V HN 0.639 nan 8.190 nan 0.000 0.447 46 T N 0.303 114.875 114.554 0.030 0.000 2.788 46 T HA -0.088 4.269 4.350 0.011 0.000 0.268 46 T C 1.847 176.560 174.700 0.021 0.000 1.044 46 T CA 1.432 63.539 62.100 0.012 0.000 1.139 46 T CB -0.197 68.663 68.868 -0.012 0.000 0.867 46 T HN 0.257 nan 8.240 nan 0.000 0.454 47 I N 0.683 121.272 120.570 0.031 0.000 2.252 47 I HA -0.082 4.095 4.170 0.011 0.000 0.245 47 I C 2.155 178.332 176.117 0.100 0.000 1.102 47 I CA 1.150 62.472 61.300 0.036 0.000 1.385 47 I CB -1.148 36.861 38.000 0.015 0.000 1.064 47 I HN 0.174 nan 8.210 nan 0.000 0.414 48 F N 2.807 122.736 119.950 -0.035 0.000 2.025 48 F HA -0.251 4.284 4.527 0.013 0.000 0.297 48 F C 2.642 178.435 175.800 -0.013 0.000 1.132 48 F CA 2.369 60.356 58.000 -0.020 0.000 1.191 48 F CB -0.954 38.036 39.000 -0.018 0.000 0.963 48 F HN -0.019 nan 8.300 nan 0.000 0.481 49 V N -0.941 118.863 119.914 -0.182 0.000 2.594 49 V HA -0.257 3.870 4.120 0.011 0.000 0.253 49 V C 2.430 178.417 176.094 -0.177 0.000 1.069 49 V CA 1.983 64.105 62.300 -0.298 0.000 1.082 49 V CB -1.849 29.872 31.823 -0.171 0.000 0.680 49 V HN 0.595 nan 8.190 nan 0.000 0.469 50 C N -0.368 118.878 119.300 -0.089 0.000 2.435 50 C HA 0.074 4.541 4.460 0.011 0.000 0.279 50 C C 2.537 177.493 174.990 -0.058 0.000 1.321 50 C CA 1.104 60.087 59.018 -0.058 0.000 1.752 50 C CB -1.273 26.449 27.740 -0.030 0.000 1.959 50 C HN 0.677 nan 8.230 nan 0.000 0.500 51 L N -0.183 121.004 121.223 -0.060 0.000 2.007 51 L HA -0.092 4.255 4.340 0.011 0.000 0.205 51 L C 2.573 179.401 176.870 -0.070 0.000 1.073 51 L CA 1.328 56.145 54.840 -0.038 0.000 0.744 51 L CB -0.807 41.264 42.059 0.021 0.000 0.898 51 L HN 0.314 nan 8.230 nan 0.000 0.435 52 L N -0.172 120.953 121.223 -0.164 0.000 2.021 52 L HA -0.307 4.040 4.340 0.011 0.000 0.215 52 L C 2.607 179.446 176.870 -0.051 0.000 1.074 52 L CA 1.498 56.252 54.840 -0.142 0.000 0.760 52 L CB -0.640 41.239 42.059 -0.300 0.000 0.889 52 L HN 0.310 nan 8.230 nan 0.000 0.433 53 L N -1.059 120.121 121.223 -0.072 0.000 2.046 53 L HA -0.245 4.102 4.340 0.011 0.000 0.208 53 L C 2.568 179.433 176.870 -0.008 0.000 1.077 53 L CA 0.898 55.720 54.840 -0.029 0.000 0.747 53 L CB -0.405 41.627 42.059 -0.045 0.000 0.896 53 L HN 0.232 nan 8.230 nan 0.000 0.432 54 L N -0.314 120.896 121.223 -0.023 0.000 2.131 54 L HA -0.199 4.148 4.340 0.011 0.000 0.210 54 L C 2.272 179.128 176.870 -0.024 0.000 1.092 54 L CA 1.612 56.439 54.840 -0.021 0.000 0.759 54 L CB -0.278 41.767 42.059 -0.024 0.000 0.903 54 L HN 0.116 nan 8.230 nan 0.000 0.435 55 I N -2.058 118.500 120.570 -0.020 0.000 2.163 55 I HA -0.361 3.816 4.170 0.011 0.000 0.240 55 I C 2.440 178.525 176.117 -0.053 0.000 1.081 55 I CA 1.101 62.370 61.300 -0.052 0.000 1.353 55 I CB -0.378 37.614 38.000 -0.014 0.000 1.054 55 I HN 0.295 nan 8.210 nan 0.000 0.407 56 C N 0.831 120.211 119.300 0.133 0.000 2.403 56 C HA -0.176 4.291 4.460 0.011 0.000 0.277 56 C C 2.705 177.785 174.990 0.151 0.000 1.248 56 C CA 0.734 59.953 59.018 0.336 0.000 1.762 56 C CB -0.977 26.915 27.740 0.253 0.000 2.014 56 C HN 0.438 nan 8.230 nan 0.000 0.486 57 I N 1.223 121.824 120.570 0.053 0.000 2.252 57 I HA -0.153 4.024 4.170 0.011 0.000 0.245 57 I C 2.426 178.534 176.117 -0.014 0.000 1.102 57 I CA 1.823 63.136 61.300 0.022 0.000 1.385 57 I CB -0.480 37.522 38.000 0.003 0.000 1.064 57 I HN 0.318 nan 8.210 nan 0.000 0.414 58 V N -0.744 119.134 119.914 -0.061 0.000 2.379 58 V HA -0.031 4.096 4.120 0.011 0.000 0.243 58 V C 2.432 178.435 176.094 -0.152 0.000 1.035 58 V CA 1.207 63.454 62.300 -0.089 0.000 1.035 58 V CB -0.798 30.972 31.823 -0.088 0.000 0.673 58 V HN 0.241 nan 8.190 nan 0.000 0.457 59 R N -0.437 119.876 120.500 -0.312 0.000 2.297 59 R HA 0.268 4.614 4.340 0.011 0.000 0.197 59 R C 0.932 176.887 176.300 -0.575 0.000 0.943 59 R CA 0.758 56.545 56.100 -0.520 0.000 1.038 59 R CB -0.230 29.596 30.300 -0.791 0.000 0.957 59 R HN 0.527 nan 8.270 nan 0.000 0.484 60 F N 0.561 120.519 119.950 0.012 0.000 2.735 60 F HA 0.326 4.859 4.527 0.011 0.000 0.308 60 F C -0.103 175.700 175.800 0.005 0.000 1.112 60 F CA -1.358 56.650 58.000 0.014 0.000 1.235 60 F CB -0.500 38.513 39.000 0.022 0.000 1.027 60 F HN -0.058 nan 8.300 nan 0.000 0.528 61 N N 1.019 119.794 118.700 0.124 0.000 2.444 61 N HA 0.033 4.780 4.740 0.011 0.000 0.255 61 N C 1.337 176.889 175.510 0.071 0.000 1.255 61 N CA -0.305 52.792 53.050 0.078 0.000 0.933 61 N CB 0.933 39.442 38.487 0.037 0.000 1.143 61 N HN 0.174 nan 8.380 nan 0.000 0.453 62 R N 0.235 120.765 120.500 0.050 0.000 2.117 62 R HA -0.194 4.153 4.340 0.011 0.000 0.243 62 R C 1.875 178.195 176.300 0.033 0.000 1.143 62 R CA 1.665 57.788 56.100 0.039 0.000 0.968 62 R CB -0.066 30.247 30.300 0.023 0.000 0.863 62 R HN 0.597 nan 8.270 nan 0.000 0.444 63 R N -0.046 120.469 120.500 0.025 0.000 2.115 63 R HA -0.039 4.307 4.340 0.011 0.000 0.230 63 R C 1.825 178.135 176.300 0.017 0.000 1.111 63 R CA 1.739 57.849 56.100 0.017 0.000 0.976 63 R CB -0.255 30.051 30.300 0.009 0.000 0.870 63 R HN 0.288 nan 8.270 nan 0.000 0.445 64 A N -0.634 122.199 122.820 0.021 0.000 1.911 64 A HA 0.066 4.393 4.320 0.011 0.000 0.212 64 A C 0.638 178.245 177.584 0.037 0.000 1.189 64 A CA 0.891 52.937 52.037 0.013 0.000 0.639 64 A CB -0.122 18.871 19.000 -0.013 0.000 0.839 64 A HN 0.381 nan 8.150 nan 0.000 0.449 65 N N -0.293 118.452 118.700 0.075 0.000 2.706 65 N HA 0.418 5.165 4.740 0.011 0.000 0.240 65 N C -2.537 173.021 175.510 0.081 0.000 1.039 65 N CA -1.622 51.496 53.050 0.112 0.000 0.888 65 N CB 1.521 40.149 38.487 0.235 0.000 1.128 65 N HN -0.075 nan 8.380 nan 0.000 0.512 66 P HA 0.021 nan 4.420 nan 0.000 0.231 66 P C -0.686 176.632 177.300 0.030 0.000 1.168 66 P CA 0.539 63.660 63.100 0.036 0.000 0.779 66 P CB 0.536 32.252 31.700 0.027 0.000 0.844 67 V N 2.752 122.689 119.914 0.038 0.000 2.340 67 V HA 0.248 4.375 4.120 0.011 0.000 0.277 67 V C -2.182 173.927 176.094 0.024 0.000 1.017 67 V CA -1.929 60.387 62.300 0.026 0.000 0.820 67 V CB 1.203 33.042 31.823 0.026 0.000 1.028 67 V HN 0.034 nan 8.190 nan 0.000 0.436 68 P HA 0.218 nan 4.420 nan 0.000 0.265 68 P C 0.058 177.328 177.300 -0.050 0.000 1.193 68 P CA 0.189 63.264 63.100 -0.041 0.000 0.765 68 P CB 1.188 32.846 31.700 -0.069 0.000 0.823 69 A N 3.852 126.630 122.820 -0.070 0.000 2.262 69 A HA 0.261 4.588 4.320 0.011 0.000 0.273 69 A C 0.971 178.463 177.584 -0.153 0.000 1.202 69 A CA -0.059 51.958 52.037 -0.034 0.000 0.811 69 A CB 0.049 19.121 19.000 0.121 0.000 1.159 69 A HN 0.521 nan 8.150 nan 0.000 0.505 70 R N -1.450 118.992 120.500 -0.097 0.000 2.590 70 R HA 0.236 4.582 4.340 0.011 0.000 0.410 70 R C -0.706 175.532 176.300 -0.104 0.000 1.010 70 R CA -0.142 55.881 56.100 -0.129 0.000 1.155 70 R CB -0.029 30.249 30.300 -0.037 0.000 1.455 70 R HN 0.643 nan 8.270 nan 0.000 0.567 71 F N -0.609 119.329 119.950 -0.020 0.000 2.518 71 F HA 0.246 4.780 4.527 0.012 0.000 0.359 71 F C 1.116 176.927 175.800 0.019 0.000 1.118 71 F CA -0.020 57.971 58.000 -0.014 0.000 1.287 71 F CB 0.628 39.596 39.000 -0.053 0.000 1.132 71 F HN -0.048 nan 8.300 nan 0.000 0.587 72 T N -1.432 113.261 114.554 0.233 0.000 3.209 72 T HA 0.271 4.628 4.350 0.011 0.000 0.295 72 T C -0.461 174.449 174.700 0.350 0.000 0.977 72 T CA 0.315 62.536 62.100 0.201 0.000 0.922 72 T CB -0.871 68.078 68.868 0.135 0.000 1.152 72 T HN 1.275 nan 8.240 nan 0.000 0.527 73 H N -0.819 118.341 119.070 0.150 0.000 2.915 73 H HA 0.337 4.900 4.556 0.011 0.000 0.263 73 H C -2.119 173.219 175.328 0.018 0.000 1.373 73 H CA -0.656 55.437 56.048 0.076 0.000 1.354 73 H CB 0.288 30.074 29.762 0.040 0.000 1.866 73 H HN 0.122 nan 8.280 nan 0.000 0.479 74 N N 1.167 119.729 118.700 -0.231 0.000 2.581 74 N HA 0.042 4.789 4.740 0.011 0.000 0.274 74 N C 1.117 176.470 175.510 -0.262 0.000 1.629 74 N CA 0.706 53.558 53.050 -0.329 0.000 0.884 74 N CB 0.489 38.783 38.487 -0.322 0.000 1.423 74 N HN 0.763 nan 8.380 nan 0.000 0.507 75 T N -1.788 112.683 114.554 -0.137 0.000 2.780 75 T HA -0.250 4.107 4.350 0.011 0.000 0.255 75 T C -0.772 173.833 174.700 -0.159 0.000 1.065 75 T CA 1.869 63.911 62.100 -0.097 0.000 1.155 75 T CB -1.767 67.111 68.868 0.017 0.000 0.837 75 T HN 0.259 nan 8.240 nan 0.000 0.479 76 P HA -0.001 nan 4.420 nan 0.000 0.218 76 P C 1.745 178.919 177.300 -0.210 0.000 1.148 76 P CA 0.858 63.872 63.100 -0.143 0.000 0.822 76 P CB -0.255 31.373 31.700 -0.120 0.000 0.784 77 I N 0.474 120.845 120.570 -0.331 0.000 2.286 77 I HA -0.156 4.020 4.170 0.011 0.000 0.245 77 I C 2.321 177.934 176.117 -0.839 0.000 1.104 77 I CA 1.491 62.481 61.300 -0.516 0.000 1.397 77 I CB -0.895 36.712 38.000 -0.655 0.000 1.072 77 I HN -0.222 nan 8.210 nan 0.000 0.417 78 E N -0.227 119.511 120.200 -0.769 0.000 2.097 78 E HA -0.200 4.156 4.350 0.011 0.000 0.196 78 E C 2.211 178.677 176.600 -0.223 0.000 1.000 78 E CA 1.905 57.946 56.400 -0.597 0.000 0.804 78 E CB -0.205 29.389 29.700 -0.177 0.000 0.740 78 E HN 0.394 nan 8.360 nan 0.000 0.454 79 V N 0.504 120.326 119.914 -0.153 0.000 2.379 79 V HA -0.213 3.913 4.120 0.011 0.000 0.245 79 V C 2.157 178.250 176.094 -0.001 0.000 1.044 79 V CA 1.103 63.382 62.300 -0.034 0.000 1.036 79 V CB -0.393 31.409 31.823 -0.036 0.000 0.664 79 V HN 0.290 nan 8.190 nan 0.000 0.453 80 I N 0.492 121.028 120.570 -0.057 0.000 2.099 80 I HA -0.197 3.980 4.170 0.011 0.000 0.239 80 I C 2.216 178.425 176.117 0.152 0.000 1.066 80 I CA 1.581 62.891 61.300 0.018 0.000 1.324 80 I CB -1.364 36.627 38.000 -0.016 0.000 1.037 80 I HN 0.785 nan 8.210 nan 0.000 0.401 81 W N 1.416 122.743 121.300 0.044 0.000 3.392 81 W HA 0.174 4.840 4.660 0.010 0.000 0.277 81 W C 1.086 177.634 176.519 0.049 0.000 1.323 81 W CA -0.047 57.333 57.345 0.059 0.000 1.616 81 W CB -1.843 27.667 29.460 0.083 0.000 1.056 81 W HN -0.103 nan 8.180 nan 0.000 0.745 82 T N 0.043 114.807 114.554 0.350 0.000 3.028 82 T HA 0.133 4.490 4.350 0.011 0.000 0.250 82 T C 1.850 176.632 174.700 0.138 0.000 0.979 82 T CA 0.319 62.562 62.100 0.237 0.000 1.004 82 T CB -0.026 68.965 68.868 0.205 0.000 1.120 82 T HN 0.107 nan 8.240 nan 0.000 0.482 83 L N 1.191 122.482 121.223 0.112 0.000 2.072 83 L HA -0.020 4.327 4.340 0.011 0.000 0.205 83 L C 2.539 179.451 176.870 0.071 0.000 1.079 83 L CA 0.825 55.710 54.840 0.075 0.000 0.752 83 L CB -0.703 41.389 42.059 0.055 0.000 0.906 83 L HN 0.119 nan 8.230 nan 0.000 0.436 84 V N 0.497 120.460 119.914 0.083 0.000 2.231 84 V HA -0.220 3.907 4.120 0.011 0.000 0.248 84 V C -0.012 176.115 176.094 0.055 0.000 1.054 84 V CA 2.323 64.660 62.300 0.062 0.000 1.015 84 V CB -1.715 30.146 31.823 0.065 0.000 0.638 84 V HN 0.312 nan 8.190 nan 0.000 0.444 85 P HA -0.137 nan 4.420 nan 0.000 0.215 85 P C 1.949 179.277 177.300 0.047 0.000 1.157 85 P CA 1.499 64.628 63.100 0.049 0.000 0.874 85 P CB -0.139 31.592 31.700 0.052 0.000 0.790 86 V N -0.475 119.472 119.914 0.055 0.000 2.252 86 V HA -0.281 3.846 4.120 0.011 0.000 0.249 86 V C 2.466 178.591 176.094 0.051 0.000 1.056 86 V CA 1.854 64.185 62.300 0.051 0.000 1.022 86 V CB -1.350 30.504 31.823 0.052 0.000 0.641 86 V HN 0.082 nan 8.190 nan 0.000 0.445 87 L N -0.804 120.450 121.223 0.052 0.000 1.989 87 L HA -0.222 4.124 4.340 0.011 0.000 0.211 87 L C 2.426 179.336 176.870 0.067 0.000 1.071 87 L CA 1.952 56.826 54.840 0.056 0.000 0.749 87 L CB -0.653 41.437 42.059 0.051 0.000 0.890 87 L HN 0.268 nan 8.230 nan 0.000 0.431 88 I N -0.018 120.584 120.570 0.053 0.000 2.145 88 I HA -0.363 3.814 4.170 0.011 0.000 0.244 88 I C 2.515 178.666 176.117 0.056 0.000 1.075 88 I CA 1.590 62.916 61.300 0.044 0.000 1.332 88 I CB -0.359 37.646 38.000 0.008 0.000 1.033 88 I HN 0.284 nan 8.210 nan 0.000 0.410 89 L N -0.213 121.040 121.223 0.051 0.000 2.141 89 L HA -0.156 4.191 4.340 0.011 0.000 0.209 89 L C 2.553 179.474 176.870 0.085 0.000 1.094 89 L CA 0.832 55.707 54.840 0.059 0.000 0.763 89 L CB -0.604 41.483 42.059 0.047 0.000 0.908 89 L HN 0.125 nan 8.230 nan 0.000 0.437 90 V N 0.159 120.122 119.914 0.081 0.000 2.427 90 V HA -0.217 3.910 4.120 0.011 0.000 0.248 90 V C 2.738 178.904 176.094 0.119 0.000 1.051 90 V CA 1.605 63.953 62.300 0.080 0.000 1.048 90 V CB -0.557 31.302 31.823 0.059 0.000 0.666 90 V HN 0.444 nan 8.190 nan 0.000 0.456 91 A N 0.234 123.157 122.820 0.171 0.000 1.858 91 A HA -0.167 4.160 4.320 0.011 0.000 0.216 91 A C 2.166 180.049 177.584 0.498 0.000 1.190 91 A CA 1.911 54.136 52.037 0.314 0.000 0.617 91 A CB -0.526 18.673 19.000 0.332 0.000 0.827 91 A HN 0.461 nan 8.150 nan 0.000 0.443 92 I N -0.209 120.585 120.570 0.372 0.000 2.127 92 I HA -0.247 3.930 4.170 0.011 0.000 0.241 92 I C 2.743 179.089 176.117 0.382 0.000 1.075 92 I CA 1.326 62.872 61.300 0.410 0.000 1.334 92 I CB -0.848 37.237 38.000 0.143 0.000 1.040 92 I HN 0.413 nan 8.210 nan 0.000 0.405 93 G N 0.474 109.406 108.800 0.220 0.000 2.475 93 G HA2 -0.271 3.696 3.960 0.011 0.000 0.220 93 G HA3 -0.271 3.696 3.960 0.011 0.000 0.220 93 G C 1.812 176.783 174.900 0.118 0.000 1.125 93 G CA 0.885 46.077 45.100 0.154 0.000 0.755 93 G HN 0.526 nan 8.290 nan 0.000 0.565 94 A N -0.174 122.695 122.820 0.081 0.000 2.019 94 A HA 0.214 4.541 4.320 0.011 0.000 0.219 94 A C 2.041 179.477 177.584 -0.248 0.000 1.164 94 A CA 1.258 53.211 52.037 -0.141 0.000 0.644 94 A CB -0.323 18.505 19.000 -0.287 0.000 0.805 94 A HN 0.354 nan 8.150 nan 0.000 0.449 95 F N -0.314 119.734 119.950 0.163 0.000 2.453 95 F HA 0.009 4.542 4.527 0.011 0.000 0.284 95 F C 2.821 178.740 175.800 0.198 0.000 1.065 95 F CA 0.963 59.071 58.000 0.180 0.000 1.411 95 F CB -0.342 38.840 39.000 0.302 0.000 1.131 95 F HN 0.259 nan 8.300 nan 0.000 0.582 96 S N 0.832 116.784 115.700 0.419 0.000 2.399 96 S HA -0.155 4.322 4.470 0.011 0.000 0.231 96 S C 2.010 176.740 174.600 0.215 0.000 1.022 96 S CA 0.909 59.291 58.200 0.305 0.000 0.983 96 S CB -0.891 62.463 63.200 0.257 0.000 0.803 96 S HN 0.370 nan 8.310 nan 0.000 0.480 97 L N 2.115 123.428 121.223 0.151 0.000 1.970 97 L HA -0.045 4.302 4.340 0.011 0.000 0.212 97 L C -0.136 176.757 176.870 0.038 0.000 1.071 97 L CA 1.999 56.889 54.840 0.083 0.000 0.751 97 L CB -1.566 40.468 42.059 -0.041 0.000 0.889 97 L HN 0.326 nan 8.230 nan 0.000 0.432 98 P HA -0.185 nan 4.420 nan 0.000 0.220 98 P C 1.775 179.140 177.300 0.108 0.000 1.148 98 P CA 1.635 64.704 63.100 -0.051 0.000 0.803 98 P CB -0.013 31.637 31.700 -0.082 0.000 0.782 99 I N -0.892 119.765 120.570 0.144 0.000 2.315 99 I HA -0.193 3.983 4.170 0.011 0.000 0.248 99 I C 2.463 178.701 176.117 0.203 0.000 1.117 99 I CA 0.723 62.121 61.300 0.164 0.000 1.404 99 I CB -0.505 37.604 38.000 0.182 0.000 1.071 99 I HN -0.078 nan 8.210 nan 0.000 0.419 100 L N 0.392 121.768 121.223 0.255 0.000 2.046 100 L HA -0.180 4.166 4.340 0.011 0.000 0.208 100 L C 2.166 179.211 176.870 0.291 0.000 1.077 100 L CA 2.012 57.010 54.840 0.262 0.000 0.747 100 L CB -0.683 41.557 42.059 0.301 0.000 0.896 100 L HN 0.000 nan 8.230 nan 0.000 0.432 101 F N 0.158 120.156 119.950 0.080 0.000 2.146 101 F HA -0.103 4.431 4.527 0.012 0.000 0.298 101 F C 2.826 178.692 175.800 0.110 0.000 1.096 101 F CA 1.665 59.712 58.000 0.079 0.000 1.275 101 F CB -0.836 38.196 39.000 0.054 0.000 1.008 101 F HN 0.097 nan 8.300 nan 0.000 0.480 102 R N 0.370 121.061 120.500 0.318 0.000 2.091 102 R HA -0.177 4.170 4.340 0.011 0.000 0.238 102 R C 2.437 178.947 176.300 0.350 0.000 1.136 102 R CA 1.907 58.169 56.100 0.270 0.000 0.959 102 R CB -0.300 30.123 30.300 0.205 0.000 0.856 102 R HN 0.402 nan 8.270 nan 0.000 0.437 103 S N -0.952 114.902 115.700 0.257 0.000 2.406 103 S HA -0.084 4.393 4.470 0.011 0.000 0.224 103 S C 1.737 176.476 174.600 0.231 0.000 1.030 103 S CA 0.472 58.784 58.200 0.187 0.000 0.958 103 S CB 0.128 63.359 63.200 0.053 0.000 0.811 103 S HN 0.262 nan 8.310 nan 0.000 0.489 104 Q N 1.358 121.260 119.800 0.170 0.000 2.280 104 Q HA 0.377 4.724 4.340 0.011 0.000 0.202 104 Q C -0.197 175.867 176.000 0.106 0.000 0.903 104 Q CA 0.142 56.013 55.803 0.113 0.000 0.948 104 Q CB 0.120 28.865 28.738 0.012 0.000 1.058 104 Q HN 0.711 nan 8.270 nan 0.000 0.493 105 E N 0.546 120.850 120.200 0.173 0.000 2.073 105 E HA 0.178 4.535 4.350 0.011 0.000 0.269 105 E C -0.681 175.943 176.600 0.040 0.000 0.917 105 E CA -0.407 56.035 56.400 0.071 0.000 0.757 105 E CB 0.447 30.176 29.700 0.048 0.000 1.111 105 E HN 0.147 nan 8.360 nan 0.000 0.410 106 M N 4.977 124.581 119.600 0.006 0.000 2.245 106 M HA 0.194 4.680 4.480 0.011 0.000 0.344 106 M C -1.972 174.151 176.300 -0.295 0.000 1.170 106 M CA -2.144 53.085 55.300 -0.118 0.000 1.135 106 M CB -0.422 32.172 32.600 -0.010 0.000 1.574 106 M HN 0.381 nan 8.290 nan 0.000 0.452 107 P HA 0.162 nan 4.420 nan 0.000 0.275 107 P C -0.086 177.070 177.300 -0.241 0.000 1.228 107 P CA -0.227 62.614 63.100 -0.432 0.000 0.786 107 P CB 0.823 32.174 31.700 -0.583 0.000 0.927 108 N N 0.914 119.502 118.700 -0.188 0.000 2.416 108 N HA -0.058 4.689 4.740 0.011 0.000 0.177 108 N C -0.162 175.281 175.510 -0.112 0.000 1.036 108 N CA 0.906 53.881 53.050 -0.124 0.000 0.901 108 N CB 0.147 38.575 38.487 -0.099 0.000 0.976 108 N HN 0.587 nan 8.380 nan 0.000 0.444 109 D N 0.448 120.767 120.400 -0.135 0.000 2.513 109 D HA 0.193 4.840 4.640 0.011 0.000 0.295 109 D C -2.669 173.556 176.300 -0.126 0.000 1.202 109 D CA -1.643 52.291 54.000 -0.110 0.000 0.849 109 D CB 0.572 41.317 40.800 -0.092 0.000 1.116 109 D HN 0.021 nan 8.370 nan 0.000 0.502 110 P HA 0.163 nan 4.420 nan 0.000 0.271 110 P C 0.169 177.410 177.300 -0.099 0.000 1.216 110 P CA -0.160 62.861 63.100 -0.133 0.000 0.771 110 P CB 1.783 33.409 31.700 -0.123 0.000 0.864 111 D N 0.949 121.285 120.400 -0.107 0.000 2.224 111 D HA -0.012 4.634 4.640 0.011 0.000 0.205 111 D C 0.510 176.773 176.300 -0.063 0.000 0.965 111 D CA 1.303 55.255 54.000 -0.080 0.000 0.852 111 D CB 0.155 40.898 40.800 -0.095 0.000 0.947 111 D HN 0.193 nan 8.370 nan 0.000 0.494 112 L N 0.357 121.523 121.223 -0.095 0.000 2.505 112 L HA 0.301 4.648 4.340 0.011 0.000 0.266 112 L C -1.551 175.256 176.870 -0.105 0.000 0.954 112 L CA -0.728 54.073 54.840 -0.066 0.000 0.852 112 L CB 2.322 44.319 42.059 -0.103 0.000 1.282 112 L HN -0.356 nan 8.230 nan 0.000 0.403 113 V N 6.375 126.249 119.914 -0.065 0.000 2.384 113 V HA 0.590 4.717 4.120 0.011 0.000 0.287 113 V C 0.155 176.161 176.094 -0.147 0.000 1.020 113 V CA -0.393 61.849 62.300 -0.098 0.000 0.850 113 V CB 1.254 33.046 31.823 -0.053 0.000 0.987 113 V HN 0.776 nan 8.190 nan 0.000 0.436 114 I N 1.763 122.192 120.570 -0.235 0.000 3.002 114 I HA 0.746 4.923 4.170 0.011 0.000 0.310 114 I C -0.838 175.142 176.117 -0.229 0.000 1.087 114 I CA -0.981 60.114 61.300 -0.341 0.000 1.017 114 I CB 2.372 39.990 38.000 -0.637 0.000 1.226 114 I HN 0.533 nan 8.210 nan 0.000 0.443 115 K N 3.688 123.983 120.400 -0.175 0.000 2.376 115 K HA 0.766 5.092 4.320 0.011 0.000 0.257 115 K C -1.241 175.289 176.600 -0.116 0.000 0.939 115 K CA -0.675 55.535 56.287 -0.130 0.000 0.809 115 K CB 1.929 34.387 32.500 -0.071 0.000 1.121 115 K HN 0.879 nan 8.250 nan 0.000 0.425 116 A N 4.789 127.490 122.820 -0.198 0.000 2.304 116 A HA 0.608 4.934 4.320 0.011 0.000 0.323 116 A C -0.912 176.564 177.584 -0.180 0.000 1.195 116 A CA -0.722 51.164 52.037 -0.252 0.000 0.826 116 A CB 0.275 18.933 19.000 -0.570 0.000 1.184 116 A HN 0.661 nan 8.150 nan 0.000 0.496 117 I N 2.138 122.562 120.570 -0.243 0.000 2.410 117 I HA 0.429 4.605 4.170 0.011 0.000 0.286 117 I C 0.815 176.545 176.117 -0.645 0.000 1.009 117 I CA 0.065 61.146 61.300 -0.365 0.000 1.111 117 I CB 2.080 39.823 38.000 -0.428 0.000 1.262 117 I HN 0.698 nan 8.210 nan 0.000 0.443 118 G N 4.505 112.882 108.800 -0.705 0.000 2.370 118 G HA2 0.470 4.437 3.960 0.011 0.000 0.272 118 G HA3 0.470 4.437 3.960 0.011 0.000 0.272 118 G C -0.806 173.133 174.900 -1.602 0.000 1.208 118 G CA -0.034 44.157 45.100 -1.514 0.000 0.856 118 G HN 0.649 nan 8.290 nan 0.000 0.500 119 H N 0.325 118.461 119.070 -1.555 0.000 2.747 119 H HA 0.284 4.846 4.556 0.011 0.000 0.371 119 H C -0.140 174.585 175.328 -1.006 0.000 1.161 119 H CA -0.828 54.522 56.048 -1.164 0.000 1.167 119 H CB 2.008 30.815 29.762 -1.592 0.000 1.732 119 H HN 0.459 nan 8.280 nan 0.000 0.544 120 Q N 2.642 122.120 119.800 -0.538 0.000 2.493 120 Q HA -0.108 4.238 4.340 0.011 0.000 0.252 120 Q C -0.802 174.667 176.000 -0.885 0.000 1.343 120 Q CA 0.624 55.861 55.803 -0.944 0.000 0.894 120 Q CB -0.304 27.813 28.738 -1.035 0.000 1.600 120 Q HN 0.554 nan 8.270 nan 0.000 0.533 121 W N 1.661 122.962 121.300 0.001 0.000 2.653 121 W HA -0.219 4.448 4.660 0.011 0.000 0.323 121 W C -1.037 175.558 176.519 0.127 0.000 1.263 121 W CA 0.495 57.877 57.345 0.061 0.000 0.577 121 W CB -3.204 26.335 29.460 0.132 0.000 2.344 121 W HN 0.701 nan 8.180 nan 0.000 1.149 122 Y N -3.822 116.400 120.300 -0.130 0.000 2.717 122 Y HA 0.593 5.150 4.550 0.011 0.000 0.345 122 Y C -1.197 174.479 175.900 -0.373 0.000 1.187 122 Y CA -2.739 55.301 58.100 -0.099 0.000 1.128 122 Y CB 0.114 38.607 38.460 0.055 0.000 1.360 122 Y HN -0.127 nan 8.280 nan 0.000 0.467 123 W N 1.350 122.726 121.300 0.126 0.000 2.639 123 W HA 0.752 5.419 4.660 0.012 0.000 0.347 123 W C -0.349 176.055 176.519 -0.191 0.000 1.067 123 W CA -0.904 56.315 57.345 -0.211 0.000 1.218 123 W CB 2.262 31.610 29.460 -0.186 0.000 1.393 123 W HN 0.640 nan 8.180 nan 0.000 0.557 124 S N 2.218 117.752 115.700 -0.277 0.000 2.647 124 S HA 0.584 5.061 4.470 0.011 0.000 0.300 124 S C -1.468 172.798 174.600 -0.558 0.000 1.129 124 S CA -0.558 57.523 58.200 -0.198 0.000 1.029 124 S CB 0.088 63.437 63.200 0.248 0.000 1.007 124 S HN 0.305 nan 8.310 nan 0.000 0.484 125 Y N 2.044 122.213 120.300 -0.217 0.000 2.534 125 Y HA 0.678 5.235 4.550 0.011 0.000 0.329 125 Y C 0.560 176.372 175.900 -0.148 0.000 1.154 125 Y CA -0.876 57.052 58.100 -0.286 0.000 1.192 125 Y CB 1.320 39.482 38.460 -0.497 0.000 1.275 125 Y HN 0.552 nan 8.280 nan 0.000 0.491 126 E N 0.518 120.797 120.200 0.132 0.000 2.304 126 E HA 0.256 4.613 4.350 0.011 0.000 0.277 126 E C -1.977 174.766 176.600 0.239 0.000 0.898 126 E CA -0.841 55.697 56.400 0.230 0.000 0.764 126 E CB 1.741 31.517 29.700 0.128 0.000 1.216 126 E HN 0.487 nan 8.360 nan 0.000 0.419 127 Y N 2.244 122.659 120.300 0.192 0.000 2.907 127 Y HA 0.203 4.759 4.550 0.011 0.000 0.332 127 Y C -1.896 174.086 175.900 0.136 0.000 1.211 127 Y CA -2.230 55.983 58.100 0.188 0.000 1.387 127 Y CB 0.224 38.848 38.460 0.272 0.000 1.396 127 Y HN 0.504 nan 8.280 nan 0.000 0.519 128 P HA -0.307 nan 4.420 nan 0.000 0.219 128 P C 0.882 178.259 177.300 0.127 0.000 1.159 128 P CA 1.985 65.159 63.100 0.123 0.000 0.944 128 P CB 0.343 32.082 31.700 0.065 0.000 0.792 129 N N -1.221 117.556 118.700 0.128 0.000 2.521 129 N HA -0.058 4.689 4.740 0.011 0.000 0.188 129 N C 0.335 175.926 175.510 0.136 0.000 1.146 129 N CA 0.881 53.999 53.050 0.113 0.000 0.893 129 N CB -0.261 38.284 38.487 0.096 0.000 0.975 129 N HN 0.330 nan 8.380 nan 0.000 0.451 130 D N -0.299 120.214 120.400 0.188 0.000 2.503 130 D HA 0.108 4.755 4.640 0.011 0.000 0.218 130 D C 0.660 177.037 176.300 0.128 0.000 1.183 130 D CA -0.082 54.018 54.000 0.167 0.000 0.827 130 D CB 0.676 41.616 40.800 0.233 0.000 1.034 130 D HN 0.148 nan 8.370 nan 0.000 0.510 131 G N 1.548 110.430 108.800 0.137 0.000 2.366 131 G HA2 -0.241 3.726 3.960 0.011 0.000 0.299 131 G HA3 -0.241 3.726 3.960 0.011 0.000 0.299 131 G C 0.105 175.082 174.900 0.128 0.000 1.020 131 G CA 0.362 45.531 45.100 0.116 0.000 1.026 131 G HN 0.251 nan 8.290 nan 0.000 0.512 132 V N -0.630 119.405 119.914 0.201 0.000 2.823 132 V HA 0.989 5.116 4.120 0.011 0.000 0.312 132 V C 0.268 176.592 176.094 0.383 0.000 1.072 132 V CA -0.203 62.237 62.300 0.233 0.000 0.937 132 V CB 2.107 33.973 31.823 0.072 0.000 1.013 132 V HN 1.737 nan 8.190 nan 0.000 0.430 133 A N 3.769 126.865 122.820 0.461 0.000 2.565 133 A HA 0.931 5.257 4.320 0.011 0.000 0.298 133 A C -1.415 176.514 177.584 0.576 0.000 1.062 133 A CA -0.482 51.823 52.037 0.446 0.000 0.723 133 A CB 1.411 20.581 19.000 0.282 0.000 1.282 133 A HN 1.608 nan 8.150 nan 0.000 0.400 134 F N -0.504 119.570 119.950 0.207 0.000 2.773 134 F HA 0.824 5.358 4.527 0.011 0.000 0.314 134 F C -1.498 174.450 175.800 0.246 0.000 1.160 134 F CA -1.254 56.844 58.000 0.163 0.000 0.920 134 F CB 0.775 39.617 39.000 -0.263 0.000 1.323 134 F HN 0.332 nan 8.300 nan 0.000 0.457 135 D N 1.058 121.699 120.400 0.400 0.000 2.350 135 D HA 0.602 5.249 4.640 0.011 0.000 0.245 135 D C -1.007 175.550 176.300 0.428 0.000 1.036 135 D CA -0.304 53.893 54.000 0.328 0.000 0.848 135 D CB 2.099 43.014 40.800 0.191 0.000 1.307 135 D HN 0.939 nan 8.370 nan 0.000 0.469 136 A N 2.630 125.735 122.820 0.475 0.000 2.291 136 A HA 0.643 4.970 4.320 0.011 0.000 0.311 136 A C -0.595 177.258 177.584 0.449 0.000 1.224 136 A CA -0.628 51.718 52.037 0.515 0.000 0.821 136 A CB 0.269 19.677 19.000 0.680 0.000 1.172 136 A HN 0.493 nan 8.150 nan 0.000 0.494 137 L N 2.301 123.722 121.223 0.330 0.000 2.342 137 L HA 0.547 4.894 4.340 0.011 0.000 0.271 137 L C 0.329 177.340 176.870 0.236 0.000 1.008 137 L CA -0.763 54.240 54.840 0.271 0.000 0.818 137 L CB 1.888 44.044 42.059 0.163 0.000 1.296 137 L HN 0.781 nan 8.230 nan 0.000 0.427 138 M N 2.742 122.473 119.600 0.219 0.000 2.251 138 M HA 0.184 4.671 4.480 0.011 0.000 0.343 138 M C -0.727 175.661 176.300 0.147 0.000 1.245 138 M CA 0.098 55.493 55.300 0.160 0.000 1.061 138 M CB 0.484 33.174 32.600 0.149 0.000 1.723 138 M HN 0.473 nan 8.290 nan 0.000 0.449 139 L N 4.468 125.768 121.223 0.128 0.000 2.371 139 L HA 0.205 4.552 4.340 0.011 0.000 0.272 139 L C 0.156 177.155 176.870 0.215 0.000 1.124 139 L CA -0.469 54.459 54.840 0.147 0.000 0.816 139 L CB 1.027 43.157 42.059 0.118 0.000 1.129 139 L HN 0.700 nan 8.230 nan 0.000 0.448 140 E N 1.525 121.823 120.200 0.164 0.000 2.371 140 E HA 0.089 4.445 4.350 0.011 0.000 0.257 140 E C 0.626 177.241 176.600 0.025 0.000 1.134 140 E CA -0.350 56.141 56.400 0.151 0.000 0.919 140 E CB 0.776 30.517 29.700 0.067 0.000 1.025 140 E HN 0.325 nan 8.360 nan 0.000 0.438 141 K N 1.272 121.537 120.400 -0.224 0.000 2.077 141 K HA -0.273 4.053 4.320 0.011 0.000 0.213 141 K C 1.778 178.286 176.600 -0.153 0.000 1.051 141 K CA 2.038 58.081 56.287 -0.407 0.000 0.929 141 K CB -0.067 32.149 32.500 -0.474 0.000 0.715 141 K HN 0.555 nan 8.250 nan 0.000 0.451 142 E N 0.625 120.777 120.200 -0.081 0.000 2.107 142 E HA -0.141 4.216 4.350 0.011 0.000 0.191 142 E C 1.791 178.399 176.600 0.014 0.000 0.982 142 E CA 1.408 57.791 56.400 -0.029 0.000 0.809 142 E CB -0.274 29.415 29.700 -0.019 0.000 0.756 142 E HN 0.292 nan 8.360 nan 0.000 0.459 143 A N 1.257 124.100 122.820 0.038 0.000 2.239 143 A HA 0.108 4.435 4.320 0.011 0.000 0.209 143 A C 2.249 179.905 177.584 0.120 0.000 1.171 143 A CA 0.188 52.272 52.037 0.078 0.000 0.768 143 A CB -0.595 18.460 19.000 0.093 0.000 0.790 143 A HN 0.189 nan 8.150 nan 0.000 0.478 144 L N -0.866 120.423 121.223 0.110 0.000 1.961 144 L HA -0.205 4.142 4.340 0.011 0.000 0.210 144 L C 3.154 180.145 176.870 0.202 0.000 1.072 144 L CA 1.298 56.245 54.840 0.179 0.000 0.749 144 L CB -0.717 41.418 42.059 0.125 0.000 0.889 144 L HN 0.431 nan 8.230 nan 0.000 0.432 145 A N 0.000 122.892 122.820 0.119 0.000 1.884 145 A HA -0.302 4.025 4.320 0.011 0.000 0.219 145 A C 1.892 179.525 177.584 0.081 0.000 1.197 145 A CA 2.381 54.472 52.037 0.090 0.000 0.637 145 A CB -0.840 18.191 19.000 0.053 0.000 0.827 145 A HN 0.482 nan 8.150 nan 0.000 0.450 146 D N -0.295 120.153 120.400 0.080 0.000 2.263 146 D HA -0.008 4.639 4.640 0.011 0.000 0.208 146 D C 1.858 178.209 176.300 0.085 0.000 0.971 146 D CA 1.295 55.337 54.000 0.069 0.000 0.867 146 D CB -0.240 40.599 40.800 0.064 0.000 0.929 146 D HN 0.498 nan 8.370 nan 0.000 0.492 147 A N -0.379 122.527 122.820 0.143 0.000 2.218 147 A HA 0.410 4.737 4.320 0.011 0.000 0.209 147 A C 1.750 179.321 177.584 -0.021 0.000 1.168 147 A CA 1.030 53.171 52.037 0.173 0.000 0.804 147 A CB 0.112 19.346 19.000 0.390 0.000 0.834 147 A HN 0.237 nan 8.150 nan 0.000 0.482 148 G N -2.484 106.289 108.800 -0.046 0.000 2.144 148 G HA2 -0.228 3.738 3.960 0.011 0.000 0.218 148 G HA3 -0.228 3.738 3.960 0.011 0.000 0.218 148 G C -0.182 174.556 174.900 -0.271 0.000 0.988 148 G CA 0.136 45.120 45.100 -0.193 0.000 0.659 148 G HN 0.412 nan 8.290 nan 0.000 0.522 149 Y N 1.589 121.944 120.300 0.092 0.000 2.420 149 Y HA 0.631 5.188 4.550 0.011 0.000 0.334 149 Y C 1.111 177.057 175.900 0.077 0.000 1.094 149 Y CA -0.306 57.858 58.100 0.108 0.000 1.126 149 Y CB 1.626 40.167 38.460 0.136 0.000 1.217 149 Y HN 0.330 nan 8.280 nan 0.000 0.462 150 S N -0.056 115.789 115.700 0.242 0.000 2.614 150 S HA 0.115 4.592 4.470 0.011 0.000 0.265 150 S C 1.024 175.698 174.600 0.124 0.000 1.303 150 S CA -0.609 57.676 58.200 0.141 0.000 1.000 150 S CB 1.264 64.531 63.200 0.111 0.000 0.935 150 S HN 0.878 nan 8.310 nan 0.000 0.551 151 E N 0.834 121.078 120.200 0.074 0.000 2.118 151 E HA -0.234 4.122 4.350 0.011 0.000 0.195 151 E C 1.134 177.769 176.600 0.059 0.000 0.992 151 E CA 1.743 58.170 56.400 0.045 0.000 0.804 151 E CB -0.323 29.385 29.700 0.014 0.000 0.741 151 E HN 0.933 nan 8.360 nan 0.000 0.458 152 D N -0.378 120.054 120.400 0.053 0.000 2.371 152 D HA -0.131 4.516 4.640 0.011 0.000 0.221 152 D C 0.802 177.103 176.300 0.001 0.000 0.986 152 D CA 0.587 54.610 54.000 0.038 0.000 0.899 152 D CB -0.091 40.726 40.800 0.029 0.000 0.902 152 D HN 0.226 nan 8.370 nan 0.000 0.530 153 E N -1.124 119.077 120.200 0.000 0.000 2.437 153 E HA -0.019 4.337 4.350 0.011 0.000 0.189 153 E C 0.424 176.911 176.600 -0.189 0.000 1.054 153 E CA -0.422 55.875 56.400 -0.173 0.000 0.874 153 E CB -0.065 29.609 29.700 -0.043 0.000 1.011 153 E HN 0.238 nan 8.360 nan 0.000 0.474 154 Y N 1.480 121.676 120.300 -0.173 0.000 1.930 154 Y HA -0.301 4.256 4.550 0.011 0.000 0.241 154 Y C 1.401 177.202 175.900 -0.165 0.000 1.104 154 Y CA 1.736 59.757 58.100 -0.132 0.000 1.060 154 Y CB -0.631 37.791 38.460 -0.062 0.000 0.932 154 Y HN 0.052 nan 8.280 nan 0.000 0.496 155 L N 0.297 121.196 121.223 -0.539 0.000 2.642 155 L HA -0.158 4.189 4.340 0.011 0.000 0.236 155 L C 1.878 178.514 176.870 -0.391 0.000 1.169 155 L CA 0.400 54.885 54.840 -0.591 0.000 0.851 155 L CB -0.508 41.232 42.059 -0.531 0.000 0.968 155 L HN 0.347 nan 8.230 nan 0.000 0.453 156 L N -0.948 120.003 121.223 -0.453 0.000 2.388 156 L HA 0.277 4.624 4.340 0.011 0.000 0.209 156 L C 1.415 178.020 176.870 -0.443 0.000 1.061 156 L CA -0.176 54.328 54.840 -0.561 0.000 0.834 156 L CB -0.118 41.236 42.059 -1.174 0.000 1.029 156 L HN 0.096 nan 8.230 nan 0.000 0.473 157 A N 0.911 123.434 122.820 -0.495 0.000 2.450 157 A HA 0.445 4.772 4.320 0.011 0.000 0.255 157 A C 0.381 177.839 177.584 -0.210 0.000 1.096 157 A CA 0.016 51.760 52.037 -0.489 0.000 0.778 157 A CB -0.158 18.218 19.000 -1.039 0.000 1.031 157 A HN 0.324 nan 8.150 nan 0.000 0.494 158 T N -0.476 114.047 114.554 -0.051 0.000 2.952 158 T HA 0.460 4.817 4.350 0.011 0.000 0.286 158 T C 0.750 175.562 174.700 0.188 0.000 1.024 158 T CA -0.015 62.166 62.100 0.135 0.000 1.029 158 T CB 1.335 70.370 68.868 0.278 0.000 1.094 158 T HN 0.633 nan 8.240 nan 0.000 0.515 159 D N 1.366 121.913 120.400 0.246 0.000 2.097 159 D HA -0.126 4.521 4.640 0.011 0.000 0.195 159 D C 0.217 176.723 176.300 0.343 0.000 0.989 159 D CA 1.124 55.293 54.000 0.281 0.000 0.827 159 D CB -0.717 40.234 40.800 0.252 0.000 0.966 159 D HN 0.692 nan 8.370 nan 0.000 0.456 160 N N 1.079 120.006 118.700 0.378 0.000 2.372 160 N HA 0.376 5.123 4.740 0.011 0.000 0.291 160 N C -2.628 173.141 175.510 0.432 0.000 1.024 160 N CA -1.509 51.776 53.050 0.392 0.000 0.873 160 N CB 2.735 41.477 38.487 0.424 0.000 1.206 160 N HN 0.093 nan 8.380 nan 0.000 0.486 161 P HA 0.178 nan 4.420 nan 0.000 0.296 161 P C -0.683 176.782 177.300 0.276 0.000 1.301 161 P CA -0.411 62.860 63.100 0.284 0.000 0.862 161 P CB 1.668 33.489 31.700 0.202 0.000 1.046 162 V N 3.865 123.887 119.914 0.180 0.000 2.508 162 V HA 0.148 4.275 4.120 0.011 0.000 0.281 162 V C 0.937 177.062 176.094 0.051 0.000 1.041 162 V CA -0.127 62.261 62.300 0.145 0.000 1.016 162 V CB 1.032 32.733 31.823 -0.203 0.000 0.984 162 V HN 0.464 nan 8.190 nan 0.000 0.478 163 V N 6.608 126.467 119.914 -0.091 0.000 2.628 163 V HA 0.949 5.075 4.120 0.011 0.000 0.306 163 V C -0.466 175.583 176.094 -0.075 0.000 1.045 163 V CA -0.385 61.714 62.300 -0.335 0.000 0.905 163 V CB 2.035 33.260 31.823 -0.997 0.000 0.997 163 V HN 0.873 nan 8.190 nan 0.000 0.436 164 V N 2.225 122.111 119.914 -0.047 0.000 3.049 164 V HA 0.816 4.942 4.120 0.011 0.000 0.309 164 V C -2.935 173.038 176.094 -0.200 0.000 1.148 164 V CA -2.178 60.044 62.300 -0.130 0.000 0.990 164 V CB 2.120 33.916 31.823 -0.045 0.000 1.039 164 V HN 0.854 nan 8.190 nan 0.000 0.430 165 P HA 0.291 nan 4.420 nan 0.000 0.281 165 P C 0.097 177.313 177.300 -0.140 0.000 1.252 165 P CA -0.001 62.941 63.100 -0.263 0.000 0.778 165 P CB 1.523 32.974 31.700 -0.415 0.000 0.895 166 V N 0.218 120.101 119.914 -0.052 0.000 3.032 166 V HA 0.352 4.479 4.120 0.011 0.000 0.307 166 V C 1.475 177.540 176.094 -0.049 0.000 1.097 166 V CA 0.609 62.889 62.300 -0.033 0.000 1.191 166 V CB -0.929 30.901 31.823 0.011 0.000 0.964 166 V HN 0.963 nan 8.190 nan 0.000 0.494 167 G N 2.048 110.818 108.800 -0.051 0.000 2.168 167 G HA2 -0.263 3.703 3.960 0.011 0.000 0.257 167 G HA3 -0.263 3.703 3.960 0.011 0.000 0.257 167 G C -0.004 174.862 174.900 -0.057 0.000 0.997 167 G CA 0.786 45.861 45.100 -0.041 0.000 0.708 167 G HN 1.014 nan 8.290 nan 0.000 0.520 168 K N -0.211 120.132 120.400 -0.093 0.000 2.267 168 K HA 0.605 4.932 4.320 0.011 0.000 0.246 168 K C 0.148 176.669 176.600 -0.131 0.000 0.954 168 K CA -0.743 55.477 56.287 -0.111 0.000 0.824 168 K CB 1.108 33.521 32.500 -0.145 0.000 1.167 168 K HN 0.128 nan 8.250 nan 0.000 0.431 169 K N 1.456 121.786 120.400 -0.117 0.000 2.315 169 K HA 0.206 4.533 4.320 0.011 0.000 0.291 169 K C -0.806 175.675 176.600 -0.198 0.000 1.074 169 K CA -0.346 55.878 56.287 -0.105 0.000 0.936 169 K CB 0.484 32.893 32.500 -0.151 0.000 1.049 169 K HN 0.166 nan 8.250 nan 0.000 0.471 170 V N 4.892 124.584 119.914 -0.370 0.000 2.407 170 V HA 0.194 4.320 4.120 0.011 0.000 0.278 170 V C -0.450 175.395 176.094 -0.416 0.000 1.037 170 V CA -0.936 61.065 62.300 -0.498 0.000 0.900 170 V CB 1.107 32.422 31.823 -0.847 0.000 0.983 170 V HN 0.492 nan 8.190 nan 0.000 0.459 171 L N 7.368 128.457 121.223 -0.223 0.000 2.280 171 L HA 0.602 4.948 4.340 0.011 0.000 0.287 171 L C -0.315 176.481 176.870 -0.124 0.000 1.023 171 L CA 0.064 54.847 54.840 -0.095 0.000 0.819 171 L CB 1.510 43.534 42.059 -0.058 0.000 1.212 171 L HN 0.442 nan 8.230 nan 0.000 0.420 172 V N 5.274 125.140 119.914 -0.080 0.000 2.394 172 V HA 0.420 4.546 4.120 0.011 0.000 0.282 172 V C -0.027 175.994 176.094 -0.123 0.000 1.031 172 V CA -0.596 61.607 62.300 -0.162 0.000 0.881 172 V CB 1.259 32.925 31.823 -0.262 0.000 0.982 172 V HN 0.716 nan 8.190 nan 0.000 0.451 173 Q N 3.347 123.060 119.800 -0.146 0.000 2.398 173 Q HA 0.495 4.841 4.340 0.011 0.000 0.251 173 Q C -0.470 175.458 176.000 -0.120 0.000 0.999 173 Q CA -0.446 55.300 55.803 -0.095 0.000 0.874 173 Q CB 1.969 30.664 28.738 -0.073 0.000 1.215 173 Q HN 0.798 nan 8.270 nan 0.000 0.470 174 V N -0.052 119.811 119.914 -0.084 0.000 2.617 174 V HA 0.901 5.027 4.120 0.011 0.000 0.298 174 V C -0.130 175.962 176.094 -0.003 0.000 1.048 174 V CA -0.160 62.107 62.300 -0.056 0.000 0.964 174 V CB 1.789 33.619 31.823 0.012 0.000 1.004 174 V HN 0.714 nan 8.190 nan 0.000 0.466 175 T N 1.830 116.386 114.554 0.004 0.000 2.686 175 T HA 0.744 5.100 4.350 0.011 0.000 0.308 175 T C -1.082 173.586 174.700 -0.053 0.000 1.667 175 T CA 0.183 62.277 62.100 -0.009 0.000 0.987 175 T CB 1.396 70.243 68.868 -0.035 0.000 1.652 175 T HN 2.081 nan 8.240 nan 0.000 0.496 176 A N 0.170 122.949 122.820 -0.069 0.000 2.532 176 A HA 0.778 5.105 4.320 0.011 0.000 0.290 176 A C 1.000 178.508 177.584 -0.127 0.000 1.143 176 A CA 0.305 52.250 52.037 -0.154 0.000 0.728 176 A CB 1.193 20.212 19.000 0.032 0.000 1.317 176 A HN 1.224 nan 8.150 nan 0.000 0.414 177 T N -2.769 111.694 114.554 -0.151 0.000 3.042 177 T HA 0.100 4.457 4.350 0.011 0.000 0.245 177 T C 0.764 175.445 174.700 -0.030 0.000 1.029 177 T CA 1.516 63.590 62.100 -0.043 0.000 1.120 177 T CB -0.439 68.468 68.868 0.066 0.000 0.917 177 T HN 0.653 nan 8.240 nan 0.000 0.467 178 D N 1.426 121.804 120.400 -0.037 0.000 2.799 178 D HA 0.346 4.993 4.640 0.011 0.000 0.267 178 D C 0.732 176.986 176.300 -0.076 0.000 1.468 178 D CA -0.245 53.719 54.000 -0.059 0.000 1.077 178 D CB -0.428 40.309 40.800 -0.105 0.000 1.065 178 D HN 0.266 nan 8.370 nan 0.000 0.359 179 V N 0.148 119.992 119.914 -0.117 0.000 3.345 179 V HA 0.334 4.460 4.120 0.011 0.000 0.308 179 V C -0.020 175.899 176.094 -0.291 0.000 1.168 179 V CA -1.049 61.121 62.300 -0.217 0.000 1.024 179 V CB 1.938 33.588 31.823 -0.289 0.000 1.211 179 V HN 0.223 nan 8.190 nan 0.000 0.461 180 I N 2.407 122.804 120.570 -0.288 0.000 2.352 180 I HA 0.297 4.473 4.170 0.011 0.000 0.290 180 I C -0.053 175.850 176.117 -0.357 0.000 1.036 180 I CA -0.044 61.135 61.300 -0.202 0.000 1.336 180 I CB 0.024 37.969 38.000 -0.092 0.000 1.407 180 I HN 0.634 nan 8.210 nan 0.000 0.497 181 H N 4.764 123.838 119.070 0.006 0.000 2.824 181 H HA 0.801 5.364 4.556 0.011 0.000 0.345 181 H C -0.727 174.739 175.328 0.229 0.000 1.252 181 H CA -1.126 54.974 56.048 0.086 0.000 1.246 181 H CB 2.118 31.824 29.762 -0.094 0.000 1.908 181 H HN 0.575 nan 8.280 nan 0.000 0.601 182 A N 0.649 123.777 122.820 0.514 0.000 2.408 182 A HA 0.294 4.621 4.320 0.011 0.000 0.295 182 A C -1.972 175.887 177.584 0.457 0.000 1.040 182 A CA -0.597 51.690 52.037 0.416 0.000 0.707 182 A CB 1.041 20.186 19.000 0.242 0.000 1.235 182 A HN 0.609 nan 8.150 nan 0.000 0.418 183 W N 2.057 123.447 121.300 0.149 0.000 2.351 183 W HA 0.644 5.311 4.660 0.011 0.000 0.311 183 W C 0.170 176.610 176.519 -0.132 0.000 1.168 183 W CA 0.723 57.962 57.345 -0.176 0.000 1.200 183 W CB 1.662 30.933 29.460 -0.315 0.000 1.221 183 W HN 0.779 nan 8.180 nan 0.000 0.519 184 T N 6.699 120.798 114.554 -0.758 0.000 2.885 184 T HA 0.520 4.877 4.350 0.011 0.000 0.322 184 T C -1.926 172.237 174.700 -0.896 0.000 1.387 184 T CA -0.666 61.065 62.100 -0.616 0.000 1.041 184 T CB 0.616 69.313 68.868 -0.286 0.000 1.287 184 T HN 0.155 nan 8.240 nan 0.000 0.491 185 I N 5.724 125.839 120.570 -0.757 0.000 2.517 185 I HA 0.310 4.486 4.170 0.011 0.000 0.280 185 I C -1.975 173.793 176.117 -0.583 0.000 1.061 185 I CA -2.334 58.477 61.300 -0.814 0.000 1.091 185 I CB 1.514 38.770 38.000 -1.241 0.000 1.205 185 I HN 0.433 nan 8.210 nan 0.000 0.459 186 P HA -0.188 nan 4.420 nan 0.000 0.215 186 P C 1.579 178.737 177.300 -0.237 0.000 1.163 186 P CA 1.942 64.905 63.100 -0.229 0.000 0.894 186 P CB 0.437 32.058 31.700 -0.131 0.000 0.791 187 A N -1.973 120.665 122.820 -0.303 0.000 2.186 187 A HA -0.170 4.157 4.320 0.011 0.000 0.219 187 A C 1.356 178.880 177.584 -0.100 0.000 1.159 187 A CA 1.454 53.364 52.037 -0.213 0.000 0.680 187 A CB -1.380 17.522 19.000 -0.164 0.000 0.787 187 A HN 0.131 nan 8.150 nan 0.000 0.467 188 F N -2.164 117.555 119.950 -0.385 0.000 2.704 188 F HA 0.498 5.031 4.527 0.011 0.000 0.304 188 F C 1.564 177.154 175.800 -0.349 0.000 1.094 188 F CA -0.748 56.989 58.000 -0.438 0.000 1.275 188 F CB -0.755 37.840 39.000 -0.675 0.000 1.073 188 F HN 0.344 nan 8.300 nan 0.000 0.586 189 A N 0.721 123.458 122.820 -0.139 0.000 2.869 189 A HA -0.101 4.225 4.320 0.011 0.000 0.280 189 A C 0.118 177.626 177.584 -0.128 0.000 1.458 189 A CA 0.706 52.655 52.037 -0.147 0.000 0.776 189 A CB -2.599 16.307 19.000 -0.156 0.000 1.028 189 A HN 0.479 nan 8.150 nan 0.000 0.547 190 V N -3.209 116.620 119.914 -0.141 0.000 2.628 190 V HA 0.964 5.090 4.120 0.011 0.000 0.306 190 V C -0.314 175.738 176.094 -0.070 0.000 1.045 190 V CA -0.346 61.904 62.300 -0.084 0.000 0.905 190 V CB 1.920 33.724 31.823 -0.032 0.000 0.997 190 V HN 1.035 nan 8.190 nan 0.000 0.436 191 K N 2.615 123.022 120.400 0.011 0.000 2.579 191 K HA 0.576 4.903 4.320 0.011 0.000 0.257 191 K C -1.792 174.863 176.600 0.091 0.000 0.950 191 K CA -0.427 55.882 56.287 0.036 0.000 0.862 191 K CB 2.263 34.762 32.500 -0.002 0.000 1.317 191 K HN 0.888 nan 8.250 nan 0.000 0.436 192 Q N 2.220 122.109 119.800 0.149 0.000 2.345 192 Q HA 0.360 4.707 4.340 0.011 0.000 0.275 192 Q C -1.793 174.313 176.000 0.176 0.000 1.063 192 Q CA -0.542 55.349 55.803 0.146 0.000 0.819 192 Q CB 1.944 30.773 28.738 0.152 0.000 1.356 192 Q HN 0.593 nan 8.270 nan 0.000 0.418 193 D N 1.532 122.015 120.400 0.139 0.000 2.304 193 D HA 0.453 5.100 4.640 0.011 0.000 0.250 193 D C -0.770 175.628 176.300 0.163 0.000 1.107 193 D CA 0.080 54.170 54.000 0.151 0.000 0.885 193 D CB 1.284 42.141 40.800 0.096 0.000 1.192 193 D HN 0.565 nan 8.370 nan 0.000 0.436 194 A N 2.642 125.594 122.820 0.219 0.000 2.391 194 A HA 0.433 4.760 4.320 0.011 0.000 0.316 194 A C -0.292 177.360 177.584 0.112 0.000 1.381 194 A CA -0.562 51.591 52.037 0.193 0.000 0.998 194 A CB 0.151 19.334 19.000 0.305 0.000 1.147 194 A HN 0.326 nan 8.150 nan 0.000 0.545 195 V N 5.231 125.181 119.914 0.061 0.000 2.417 195 V HA 0.302 4.429 4.120 0.011 0.000 0.291 195 V C -2.354 173.743 176.094 0.006 0.000 1.024 195 V CA -1.889 60.426 62.300 0.025 0.000 0.861 195 V CB 1.691 33.526 31.823 0.019 0.000 0.985 195 V HN 0.688 nan 8.190 nan 0.000 0.436 196 P HA 0.216 nan 4.420 nan 0.000 0.264 196 P C 0.933 178.225 177.300 -0.013 0.000 1.193 196 P CA 1.276 64.365 63.100 -0.018 0.000 0.763 196 P CB 0.596 32.281 31.700 -0.026 0.000 0.810 197 G N 2.289 111.081 108.800 -0.013 0.000 2.176 197 G HA2 -0.252 3.715 3.960 0.011 0.000 0.253 197 G HA3 -0.252 3.715 3.960 0.011 0.000 0.253 197 G C 0.127 175.024 174.900 -0.006 0.000 0.979 197 G CA -0.361 44.733 45.100 -0.009 0.000 0.641 197 G HN 0.575 nan 8.290 nan 0.000 0.530 198 R N -0.715 119.782 120.500 -0.004 0.000 2.621 198 R HA 0.646 4.993 4.340 0.011 0.000 0.284 198 R C -0.615 175.685 176.300 -0.000 0.000 0.998 198 R CA -0.867 55.233 56.100 0.000 0.000 0.895 198 R CB 1.604 31.907 30.300 0.006 0.000 1.195 198 R HN 0.163 nan 8.270 nan 0.000 0.450 199 I N 2.941 123.511 120.570 -0.001 0.000 2.412 199 I HA 0.311 4.488 4.170 0.011 0.000 0.279 199 I C 0.176 176.295 176.117 0.003 0.000 1.063 199 I CA -0.411 60.887 61.300 -0.005 0.000 1.193 199 I CB 1.477 39.470 38.000 -0.012 0.000 1.370 199 I HN 0.634 nan 8.210 nan 0.000 0.479 200 A N 6.316 129.145 122.820 0.013 0.000 2.304 200 A HA 0.630 4.957 4.320 0.011 0.000 0.271 200 A C -0.228 177.370 177.584 0.024 0.000 1.091 200 A CA -0.208 51.844 52.037 0.025 0.000 0.812 200 A CB 0.711 19.737 19.000 0.044 0.000 1.056 200 A HN 0.707 nan 8.150 nan 0.000 0.489 201 Q N -1.069 118.755 119.800 0.040 0.000 2.399 201 Q HA 0.687 5.033 4.340 0.011 0.000 0.276 201 Q C -1.518 174.541 176.000 0.099 0.000 1.098 201 Q CA -0.819 55.017 55.803 0.054 0.000 0.827 201 Q CB 2.427 31.196 28.738 0.052 0.000 1.386 201 Q HN 0.770 nan 8.270 nan 0.000 0.443 202 L N -1.907 119.396 121.223 0.132 0.000 2.591 202 L HA 0.716 5.063 4.340 0.011 0.000 0.257 202 L C -1.677 175.348 176.870 0.258 0.000 0.935 202 L CA -0.698 54.251 54.840 0.182 0.000 0.873 202 L CB 1.185 43.354 42.059 0.184 0.000 1.397 202 L HN 0.817 nan 8.230 nan 0.000 0.414 203 W N 2.573 123.947 121.300 0.124 0.000 3.017 203 W HA 0.916 5.583 4.660 0.011 0.000 0.341 203 W C -1.950 174.685 176.519 0.193 0.000 1.180 203 W CA -1.097 56.264 57.345 0.027 0.000 1.097 203 W CB 1.410 30.825 29.460 -0.075 0.000 1.468 203 W HN 0.933 nan 8.180 nan 0.000 0.584 204 F N -0.637 119.265 119.950 -0.080 0.000 2.952 204 F HA 0.516 5.050 4.527 0.011 0.000 0.329 204 F C -1.590 174.147 175.800 -0.106 0.000 1.137 204 F CA -1.087 56.624 58.000 -0.483 0.000 0.889 204 F CB 0.469 39.203 39.000 -0.443 0.000 1.335 204 F HN 0.517 nan 8.300 nan 0.000 0.449 205 S N 0.500 116.180 115.700 -0.034 0.000 2.571 205 S HA 0.780 5.257 4.470 0.011 0.000 0.284 205 S C -1.468 173.010 174.600 -0.205 0.000 1.128 205 S CA -0.798 57.350 58.200 -0.086 0.000 0.970 205 S CB 1.391 64.614 63.200 0.039 0.000 1.039 205 S HN 0.916 nan 8.310 nan 0.000 0.485 206 V N 3.084 122.837 119.914 -0.269 0.000 2.498 206 V HA 0.234 4.361 4.120 0.011 0.000 0.279 206 V C 0.516 176.521 176.094 -0.147 0.000 1.048 206 V CA -0.405 61.665 62.300 -0.384 0.000 0.967 206 V CB 0.930 32.525 31.823 -0.380 0.000 0.988 206 V HN 0.942 nan 8.190 nan 0.000 0.473 207 D N 2.538 122.881 120.400 -0.096 0.000 2.144 207 D HA -0.055 4.592 4.640 0.011 0.000 0.200 207 D C 0.875 177.201 176.300 0.044 0.000 0.978 207 D CA 1.227 55.232 54.000 0.008 0.000 0.833 207 D CB 0.260 41.101 40.800 0.069 0.000 0.961 207 D HN 0.877 nan 8.370 nan 0.000 0.470 208 Q N -0.838 119.015 119.800 0.089 0.000 2.511 208 Q HA 0.415 4.762 4.340 0.011 0.000 0.289 208 Q C -1.148 174.946 176.000 0.157 0.000 1.021 208 Q CA -0.922 54.946 55.803 0.108 0.000 0.785 208 Q CB 1.536 30.339 28.738 0.107 0.000 1.472 208 Q HN -0.176 nan 8.270 nan 0.000 0.411 209 E N -0.009 120.251 120.200 0.100 0.000 2.414 209 E HA 0.457 4.813 4.350 0.011 0.000 0.263 209 E C -0.156 176.474 176.600 0.051 0.000 1.000 209 E CA 0.750 57.200 56.400 0.084 0.000 0.914 209 E CB 0.788 30.514 29.700 0.042 0.000 0.948 209 E HN 0.744 nan 8.360 nan 0.000 0.444 210 G N 0.770 109.571 108.800 0.002 0.000 2.315 210 G HA2 0.266 4.232 3.960 0.011 0.000 0.294 210 G HA3 0.266 4.232 3.960 0.011 0.000 0.294 210 G C -1.489 173.135 174.900 -0.461 0.000 1.300 210 G CA -0.863 44.086 45.100 -0.252 0.000 0.843 210 G HN 0.342 nan 8.290 nan 0.000 0.527 211 V N 0.344 119.836 119.914 -0.703 0.000 2.459 211 V HA 0.706 4.833 4.120 0.011 0.000 0.295 211 V C -1.186 174.242 176.094 -1.111 0.000 1.029 211 V CA -0.632 61.255 62.300 -0.689 0.000 0.874 211 V CB 0.921 32.465 31.823 -0.464 0.000 0.985 211 V HN 0.620 nan 8.190 nan 0.000 0.438 212 Y N 3.610 123.604 120.300 -0.510 0.000 2.406 212 Y HA 0.726 5.283 4.550 0.011 0.000 0.340 212 Y C -0.483 175.004 175.900 -0.689 0.000 0.975 212 Y CA -0.864 56.880 58.100 -0.593 0.000 1.056 212 Y CB 1.654 39.791 38.460 -0.539 0.000 1.210 212 Y HN 0.480 nan 8.280 nan 0.000 0.448 213 F N 0.896 120.767 119.950 -0.131 0.000 2.450 213 F HA 0.872 5.406 4.527 0.011 0.000 0.328 213 F C 0.668 176.282 175.800 -0.310 0.000 1.068 213 F CA -1.259 56.629 58.000 -0.186 0.000 1.007 213 F CB 1.922 40.840 39.000 -0.136 0.000 1.251 213 F HN 0.541 nan 8.300 nan 0.000 0.492 214 G N 0.399 109.151 108.800 -0.080 0.000 2.720 214 G HA2 0.589 4.556 3.960 0.011 0.000 0.295 214 G HA3 0.589 4.556 3.960 0.011 0.000 0.295 214 G C -2.040 172.734 174.900 -0.210 0.000 1.437 214 G CA -0.744 44.182 45.100 -0.290 0.000 0.886 214 G HN 0.474 nan 8.290 nan 0.000 0.509 215 Q N -0.506 119.177 119.800 -0.195 0.000 2.433 215 Q HA 0.470 4.817 4.340 0.011 0.000 0.279 215 Q C -0.553 175.424 176.000 -0.038 0.000 1.105 215 Q CA -0.778 54.959 55.803 -0.111 0.000 0.815 215 Q CB 2.943 31.592 28.738 -0.149 0.000 1.403 215 Q HN 0.659 nan 8.270 nan 0.000 0.435 216 C N 0.959 120.309 119.300 0.083 0.000 2.634 216 C HA 0.130 4.597 4.460 0.011 0.000 0.418 216 C C 0.686 175.749 174.990 0.121 0.000 1.373 216 C CA 0.331 59.495 59.018 0.244 0.000 1.756 216 C CB -0.597 27.329 27.740 0.309 0.000 2.589 216 C HN 0.732 nan 8.230 nan 0.000 0.602 217 S N 3.515 119.345 115.700 0.217 0.000 2.484 217 S HA 0.329 4.805 4.470 0.011 0.000 0.242 217 S C -0.621 174.119 174.600 0.234 0.000 1.158 217 S CA -0.045 58.266 58.200 0.185 0.000 1.162 217 S CB -0.354 62.895 63.200 0.082 0.000 0.850 217 S HN 0.841 nan 8.310 nan 0.000 0.477 218 E N 1.304 121.713 120.200 0.348 0.000 2.522 218 E HA 0.247 4.604 4.350 0.011 0.000 0.315 218 E C -1.199 175.392 176.600 -0.015 0.000 0.917 218 E CA -0.599 55.891 56.400 0.150 0.000 0.796 218 E CB 0.526 30.284 29.700 0.097 0.000 1.323 218 E HN 0.129 nan 8.360 nan 0.000 0.397 219 L N 5.042 126.010 121.223 -0.425 0.000 2.747 219 L HA -0.019 4.328 4.340 0.011 0.000 0.286 219 L C 0.595 177.277 176.870 -0.313 0.000 1.216 219 L CA 1.144 55.510 54.840 -0.790 0.000 0.930 219 L CB -0.119 41.685 42.059 -0.425 0.000 1.216 219 L HN 0.864 nan 8.230 nan 0.000 0.486 220 C N 2.492 121.720 119.300 -0.121 0.000 3.657 220 C HA 0.878 5.345 4.460 0.011 0.000 0.291 220 C C 0.700 175.867 174.990 0.296 0.000 1.572 220 C CA -0.080 58.935 59.018 -0.005 0.000 1.818 220 C CB -0.902 26.787 27.740 -0.086 0.000 2.903 220 C HN 1.332 nan 8.230 nan 0.000 0.632 221 G N 0.957 109.972 108.800 0.359 0.000 2.346 221 G HA2 0.119 4.086 3.960 0.011 0.000 0.294 221 G HA3 0.119 4.086 3.960 0.011 0.000 0.294 221 G C 0.041 175.061 174.900 0.200 0.000 1.294 221 G CA -0.152 45.263 45.100 0.526 0.000 0.962 221 G HN 0.610 nan 8.290 nan 0.000 0.508 222 I N -0.245 120.265 120.570 -0.101 0.000 2.530 222 I HA -0.027 4.150 4.170 0.011 0.000 0.257 222 I C 0.703 176.566 176.117 -0.423 0.000 1.179 222 I CA 1.369 62.488 61.300 -0.302 0.000 1.440 222 I CB -0.056 37.735 38.000 -0.348 0.000 1.087 222 I HN 0.322 nan 8.210 nan 0.000 0.440 223 N N -0.292 117.869 118.700 -0.897 0.000 2.541 223 N HA 0.037 4.783 4.740 0.011 0.000 0.297 223 N C 0.705 176.189 175.510 -0.044 0.000 1.503 223 N CA -0.058 52.677 53.050 -0.526 0.000 0.919 223 N CB -0.027 37.992 38.487 -0.780 0.000 1.305 223 N HN 0.479 nan 8.380 nan 0.000 0.501 224 H N 0.357 119.453 119.070 0.043 0.000 2.491 224 H HA 0.119 4.682 4.556 0.011 0.000 0.290 224 H C 1.475 176.844 175.328 0.067 0.000 1.050 224 H CA 1.700 57.859 56.048 0.185 0.000 1.309 224 H CB 0.460 30.307 29.762 0.141 0.000 1.392 224 H HN 0.210 nan 8.280 nan 0.000 0.554 225 A N -0.454 122.213 122.820 -0.255 0.000 2.218 225 A HA 0.084 4.410 4.320 0.011 0.000 0.209 225 A C 0.119 177.374 177.584 -0.549 0.000 1.168 225 A CA 0.007 51.722 52.037 -0.537 0.000 0.804 225 A CB -0.281 18.293 19.000 -0.709 0.000 0.834 225 A HN 0.501 nan 8.150 nan 0.000 0.482 226 Y N 0.061 120.315 120.300 -0.077 0.000 2.722 226 Y HA 0.434 4.991 4.550 0.011 0.000 0.314 226 Y C 0.299 176.238 175.900 0.066 0.000 1.008 226 Y CA -0.483 57.586 58.100 -0.051 0.000 1.294 226 Y CB -0.087 38.328 38.460 -0.076 0.000 1.231 226 Y HN 0.366 nan 8.280 nan 0.000 0.558 227 M N -0.269 119.458 119.600 0.213 0.000 3.093 227 M HA 0.469 4.955 4.480 0.011 0.000 0.336 227 M C -3.377 173.160 176.300 0.394 0.000 1.637 227 M CA -1.587 53.893 55.300 0.300 0.000 0.543 227 M CB 1.234 33.980 32.600 0.244 0.000 1.571 227 M HN -0.199 nan 8.290 nan 0.000 0.431 228 P HA 0.447 nan 4.420 nan 0.000 0.282 228 P C -0.621 176.813 177.300 0.224 0.000 1.286 228 P CA -0.053 63.143 63.100 0.160 0.000 0.777 228 P CB 1.403 33.106 31.700 0.006 0.000 1.184 229 I N -1.295 119.297 120.570 0.038 0.000 2.647 229 I HA 0.400 4.577 4.170 0.011 0.000 0.295 229 I C -0.693 175.463 176.117 0.066 0.000 1.078 229 I CA -1.102 60.182 61.300 -0.027 0.000 1.048 229 I CB 2.528 40.261 38.000 -0.445 0.000 1.239 229 I HN -0.035 nan 8.210 nan 0.000 0.421 230 V N 5.608 125.599 119.914 0.128 0.000 2.612 230 V HA 0.451 4.578 4.120 0.011 0.000 0.301 230 V C -0.795 175.349 176.094 0.084 0.000 1.059 230 V CA -0.717 61.669 62.300 0.143 0.000 0.886 230 V CB 2.424 34.410 31.823 0.272 0.000 1.007 230 V HN 0.501 nan 8.190 nan 0.000 0.426 231 V N 4.994 124.925 119.914 0.028 0.000 2.588 231 V HA 0.686 4.813 4.120 0.011 0.000 0.304 231 V C -0.683 175.494 176.094 0.139 0.000 1.042 231 V CA -0.496 61.871 62.300 0.112 0.000 0.877 231 V CB 1.848 33.795 31.823 0.208 0.000 0.996 231 V HN 0.856 nan 8.190 nan 0.000 0.425 232 K N 5.435 125.885 120.400 0.085 0.000 2.235 232 K HA 0.806 5.133 4.320 0.011 0.000 0.266 232 K C -0.432 176.214 176.600 0.076 0.000 0.980 232 K CA -0.377 55.936 56.287 0.044 0.000 0.849 232 K CB 2.144 34.618 32.500 -0.044 0.000 1.098 232 K HN 0.947 nan 8.250 nan 0.000 0.445 233 A N 2.705 125.622 122.820 0.162 0.000 2.304 233 A HA 0.649 4.976 4.320 0.011 0.000 0.323 233 A C -0.262 177.368 177.584 0.076 0.000 1.195 233 A CA -0.622 51.498 52.037 0.138 0.000 0.826 233 A CB 0.638 19.783 19.000 0.242 0.000 1.184 233 A HN 0.524 nan 8.150 nan 0.000 0.496 234 V N 0.221 120.163 119.914 0.046 0.000 3.130 234 V HA 0.838 4.964 4.120 0.011 0.000 0.310 234 V C 0.188 176.322 176.094 0.066 0.000 1.158 234 V CA -0.421 61.912 62.300 0.056 0.000 1.029 234 V CB 1.176 33.038 31.823 0.064 0.000 1.057 234 V HN 1.306 nan 8.190 nan 0.000 0.436 235 S N 0.426 116.168 115.700 0.069 0.000 2.566 235 S HA 0.084 4.560 4.470 0.011 0.000 0.280 235 S C 0.958 175.625 174.600 0.112 0.000 1.343 235 S CA 0.782 59.024 58.200 0.069 0.000 1.036 235 S CB 0.928 64.164 63.200 0.060 0.000 0.866 235 S HN 1.174 nan 8.310 nan 0.000 0.526 236 Q N 1.116 120.976 119.800 0.100 0.000 2.152 236 Q HA -0.239 4.107 4.340 0.011 0.000 0.206 236 Q C 1.967 178.077 176.000 0.184 0.000 0.985 236 Q CA 2.447 58.343 55.803 0.154 0.000 0.863 236 Q CB -0.466 28.332 28.738 0.101 0.000 0.904 236 Q HN 0.949 nan 8.270 nan 0.000 0.422 237 E N -0.187 120.086 120.200 0.121 0.000 2.038 237 E HA -0.239 4.118 4.350 0.011 0.000 0.195 237 E C 1.761 178.431 176.600 0.118 0.000 1.000 237 E CA 1.406 57.867 56.400 0.102 0.000 0.803 237 E CB -0.052 29.690 29.700 0.070 0.000 0.750 237 E HN 0.368 nan 8.360 nan 0.000 0.448 238 K N -0.486 119.990 120.400 0.126 0.000 2.097 238 K HA -0.203 4.124 4.320 0.011 0.000 0.206 238 K C 2.167 178.888 176.600 0.202 0.000 1.049 238 K CA 1.431 57.799 56.287 0.136 0.000 0.933 238 K CB -0.332 32.236 32.500 0.113 0.000 0.717 238 K HN 0.277 nan 8.250 nan 0.000 0.442 239 Y N 2.232 122.601 120.300 0.116 0.000 2.242 239 Y HA -0.149 4.408 4.550 0.012 0.000 0.291 239 Y C 1.798 177.843 175.900 0.242 0.000 1.137 239 Y CA 1.398 59.603 58.100 0.174 0.000 1.181 239 Y CB 0.073 38.602 38.460 0.115 0.000 0.989 239 Y HN 0.074 nan 8.280 nan 0.000 0.527 240 E N -0.002 120.240 120.200 0.069 0.000 2.077 240 E HA -0.191 4.166 4.350 0.011 0.000 0.193 240 E C 2.346 178.911 176.600 -0.059 0.000 0.989 240 E CA 0.893 57.274 56.400 -0.032 0.000 0.800 240 E CB -0.260 29.473 29.700 0.055 0.000 0.746 240 E HN 0.578 nan 8.360 nan 0.000 0.452 241 A N 1.202 124.030 122.820 0.014 0.000 1.835 241 A HA -0.204 4.123 4.320 0.011 0.000 0.215 241 A C 1.922 179.500 177.584 -0.010 0.000 1.199 241 A CA 1.462 53.504 52.037 0.008 0.000 0.615 241 A CB -1.298 17.731 19.000 0.048 0.000 0.838 241 A HN 0.548 nan 8.150 nan 0.000 0.444 242 W N 0.529 121.757 121.300 -0.121 0.000 2.321 242 W HA -0.236 4.431 4.660 0.012 0.000 0.306 242 W C 1.680 178.077 176.519 -0.204 0.000 1.217 242 W CA 2.096 59.366 57.345 -0.125 0.000 1.257 242 W CB -0.359 29.051 29.460 -0.083 0.000 1.145 242 W HN 0.310 nan 8.180 nan 0.000 0.509 243 L N 1.731 122.806 121.223 -0.247 0.000 2.083 243 L HA -0.064 4.283 4.340 0.011 0.000 0.209 243 L C 2.467 179.049 176.870 -0.480 0.000 1.083 243 L CA 2.750 57.255 54.840 -0.559 0.000 0.752 243 L CB -1.412 40.354 42.059 -0.489 0.000 0.899 243 L HN 0.102 nan 8.230 nan 0.000 0.433 244 A N -0.515 122.120 122.820 -0.308 0.000 1.877 244 A HA -0.059 4.268 4.320 0.011 0.000 0.216 244 A C 2.355 179.779 177.584 -0.268 0.000 1.186 244 A CA 1.534 53.436 52.037 -0.225 0.000 0.620 244 A CB -1.604 17.312 19.000 -0.141 0.000 0.822 244 A HN 0.517 nan 8.150 nan 0.000 0.443 245 G N -0.580 108.028 108.800 -0.319 0.000 2.418 245 G HA2 0.012 3.979 3.960 0.011 0.000 0.217 245 G HA3 0.012 3.979 3.960 0.011 0.000 0.217 245 G C 1.705 176.363 174.900 -0.403 0.000 1.158 245 G CA 1.401 46.308 45.100 -0.321 0.000 0.771 245 G HN 0.818 nan 8.290 nan 0.000 0.545 246 A N 0.853 123.312 122.820 -0.602 0.000 1.969 246 A HA 0.032 4.359 4.320 0.011 0.000 0.218 246 A C 2.228 179.650 177.584 -0.271 0.000 1.169 246 A CA 1.668 53.405 52.037 -0.500 0.000 0.635 246 A CB -0.271 18.076 19.000 -1.089 0.000 0.810 246 A HN 0.392 nan 8.150 nan 0.000 0.445 247 K N -0.586 119.649 120.400 -0.275 0.000 2.442 247 K HA -0.071 4.256 4.320 0.011 0.000 0.198 247 K C 1.246 177.781 176.600 -0.108 0.000 1.042 247 K CA 1.001 57.202 56.287 -0.144 0.000 0.958 247 K CB 0.088 32.514 32.500 -0.123 0.000 0.766 247 K HN 0.433 nan 8.250 nan 0.000 0.474 248 E N 0.580 120.685 120.200 -0.159 0.000 2.192 248 E HA -0.056 4.301 4.350 0.011 0.000 0.196 248 E C 1.761 178.243 176.600 -0.197 0.000 0.922 248 E CA 0.446 56.758 56.400 -0.147 0.000 0.924 248 E CB 0.001 29.610 29.700 -0.152 0.000 0.911 248 E HN 0.253 nan 8.360 nan 0.000 0.478 249 E N -0.278 119.725 120.200 -0.328 0.000 2.110 249 E HA -0.123 4.233 4.350 0.011 0.000 0.193 249 E C -0.076 176.118 176.600 -0.676 0.000 0.988 249 E CA 0.828 56.886 56.400 -0.569 0.000 0.804 249 E CB 0.123 29.328 29.700 -0.825 0.000 0.745 249 E HN 0.035 nan 8.360 nan 0.000 0.458 250 F N 0.085 119.965 119.950 -0.117 0.000 2.679 250 F HA 0.408 4.941 4.527 0.011 0.000 0.354 250 F C -0.072 175.735 175.800 0.012 0.000 1.423 250 F CA -0.686 57.301 58.000 -0.020 0.000 1.141 250 F CB 0.581 39.567 39.000 -0.022 0.000 1.168 250 F HN -0.091 nan 8.300 nan 0.000 0.530 251 A N 1.072 123.948 122.820 0.094 0.000 2.524 251 A HA 0.566 4.893 4.320 0.011 0.000 0.250 251 A C 0.828 178.486 177.584 0.123 0.000 1.078 251 A CA 0.273 52.355 52.037 0.075 0.000 0.761 251 A CB -0.141 18.872 19.000 0.022 0.000 1.012 251 A HN 0.563 nan 8.150 nan 0.000 0.500 252 A N 0.000 122.896 122.820 0.126 0.000 2.254 252 A HA 0.000 4.327 4.320 0.011 0.000 0.244 252 A CA 0.000 52.118 52.037 0.135 0.000 0.836 252 A CB 0.000 19.083 19.000 0.139 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486