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 3ijs_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVMLVESGGG LVQPGNSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IAKGYTTEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARDISPSF DATA SEQUENCE AYWGQGTLVT VSAATTTAPS VYPLVPGXXX XXGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.562 176.600 -0.063 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 1 E CB 0.000 29.704 29.700 0.006 0.000 0.812 2 V N 5.257 125.062 119.914 -0.183 0.000 2.555 2 V HA 0.347 4.467 4.120 -0.001 0.000 0.286 2 V C 0.404 176.402 176.094 -0.160 0.000 1.044 2 V CA 0.448 62.562 62.300 -0.310 0.000 1.026 2 V CB 0.864 32.000 31.823 -1.145 0.000 0.981 2 V HN 0.634 nan 8.190 nan 0.000 0.480 3 M N 6.004 125.577 119.600 -0.045 0.000 2.327 3 M HA 0.517 4.997 4.480 -0.001 0.000 0.298 3 M C -1.749 174.569 176.300 0.031 0.000 1.065 3 M CA -0.666 54.634 55.300 0.001 0.000 0.916 3 M CB 2.187 34.782 32.600 -0.009 0.000 1.630 3 M HN 0.323 nan 8.290 nan 0.000 0.442 4 L N 3.791 125.042 121.223 0.047 0.000 2.356 4 L HA 0.679 5.018 4.340 -0.001 0.000 0.277 4 L C -0.789 176.101 176.870 0.034 0.000 0.996 4 L CA -0.554 54.306 54.840 0.032 0.000 0.822 4 L CB 2.128 44.208 42.059 0.035 0.000 1.256 4 L HN 0.435 nan 8.230 nan 0.000 0.413 5 V N 2.854 122.768 119.914 -0.000 0.000 2.419 5 V HA 0.419 4.539 4.120 -0.001 0.000 0.287 5 V C -0.333 175.770 176.094 0.015 0.000 1.017 5 V CA -0.855 61.453 62.300 0.014 0.000 0.844 5 V CB 1.600 33.420 31.823 -0.004 0.000 1.011 5 V HN 0.650 nan 8.190 nan 0.000 0.429 6 E N 2.172 122.405 120.200 0.055 0.000 2.343 6 E HA 0.729 5.079 4.350 -0.001 0.000 0.269 6 E C -0.290 176.349 176.600 0.065 0.000 1.047 6 E CA -0.003 56.456 56.400 0.097 0.000 0.874 6 E CB 1.365 31.162 29.700 0.162 0.000 1.033 6 E HN 0.671 nan 8.360 nan 0.000 0.409 7 S N 0.189 115.930 115.700 0.069 0.000 2.579 7 S HA 0.704 5.174 4.470 -0.001 0.000 0.272 7 S C 0.353 174.962 174.600 0.014 0.000 1.141 7 S CA -0.350 57.867 58.200 0.027 0.000 0.843 7 S CB 1.909 65.118 63.200 0.014 0.000 1.122 7 S HN 0.777 nan 8.310 nan 0.000 0.468 8 G N 0.339 109.127 108.800 -0.020 0.000 2.211 8 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.201 8 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.201 8 G C 0.457 175.304 174.900 -0.089 0.000 0.997 8 G CA -0.101 44.968 45.100 -0.052 0.000 0.652 8 G HN 1.128 nan 8.290 nan 0.000 0.500 9 G N -0.380 108.373 108.800 -0.079 0.000 2.684 9 G HA2 0.730 4.689 3.960 -0.001 0.000 0.255 9 G HA3 0.730 4.689 3.960 -0.001 0.000 0.255 9 G C 0.795 175.641 174.900 -0.089 0.000 1.219 9 G CA 1.259 46.302 45.100 -0.095 0.000 0.901 9 G HN 1.872 nan 8.290 nan 0.000 0.548 10 G N -1.608 107.137 108.800 -0.092 0.000 2.278 10 G HA2 0.375 4.334 3.960 -0.001 0.000 0.265 10 G HA3 0.375 4.334 3.960 -0.001 0.000 0.265 10 G C -1.407 173.445 174.900 -0.080 0.000 1.329 10 G CA -0.247 44.798 45.100 -0.092 0.000 1.017 10 G HN 1.324 nan 8.290 nan 0.000 0.472 11 L N 0.626 121.812 121.223 -0.061 0.000 2.305 11 L HA 0.803 5.142 4.340 -0.001 0.000 0.281 11 L C 0.106 176.972 176.870 -0.007 0.000 1.085 11 L CA -0.627 54.200 54.840 -0.022 0.000 0.813 11 L CB 1.270 43.342 42.059 0.023 0.000 1.157 11 L HN 1.368 nan 8.230 nan 0.000 0.436 12 V N 5.572 125.489 119.914 0.005 0.000 2.569 12 V HA 0.460 4.579 4.120 -0.001 0.000 0.301 12 V C -0.805 175.302 176.094 0.022 0.000 1.044 12 V CA -0.688 61.610 62.300 -0.003 0.000 0.874 12 V CB 1.840 33.638 31.823 -0.041 0.000 1.002 12 V HN 0.844 nan 8.190 nan 0.000 0.424 13 Q N 6.495 126.308 119.800 0.023 0.000 2.392 13 Q HA 0.322 4.662 4.340 -0.001 0.000 0.262 13 Q C -2.445 173.568 176.000 0.022 0.000 1.003 13 Q CA -2.021 53.800 55.803 0.030 0.000 0.888 13 Q CB 0.024 28.775 28.738 0.022 0.000 1.260 13 Q HN 0.547 nan 8.270 nan 0.000 0.435 14 P HA -0.005 nan 4.420 nan 0.000 0.264 14 P C 0.760 178.069 177.300 0.015 0.000 1.183 14 P CA 1.285 64.401 63.100 0.026 0.000 0.763 14 P CB 0.335 32.050 31.700 0.025 0.000 0.807 15 G N 1.669 110.479 108.800 0.016 0.000 2.253 15 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.251 15 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.251 15 G C 0.552 175.454 174.900 0.002 0.000 0.998 15 G CA -0.162 44.943 45.100 0.008 0.000 0.621 15 G HN 0.526 nan 8.290 nan 0.000 0.524 16 N N 0.539 119.238 118.700 -0.002 0.000 2.364 16 N HA 0.654 5.394 4.740 -0.001 0.000 0.264 16 N C 0.301 175.795 175.510 -0.026 0.000 1.263 16 N CA 0.344 53.385 53.050 -0.015 0.000 0.959 16 N CB 0.826 39.302 38.487 -0.018 0.000 1.204 16 N HN 0.263 nan 8.380 nan 0.000 0.550 17 S N -0.468 115.204 115.700 -0.046 0.000 2.681 17 S HA 0.771 5.241 4.470 -0.001 0.000 0.299 17 S C -1.082 173.453 174.600 -0.109 0.000 1.113 17 S CA -0.497 57.659 58.200 -0.074 0.000 1.013 17 S CB 1.204 64.361 63.200 -0.072 0.000 1.076 17 S HN 0.386 nan 8.310 nan 0.000 0.534 18 L N 1.585 122.708 121.223 -0.166 0.000 2.592 18 L HA 0.526 4.866 4.340 -0.001 0.000 0.258 18 L C -1.191 175.524 176.870 -0.258 0.000 0.926 18 L CA -0.238 54.484 54.840 -0.198 0.000 0.885 18 L CB 1.851 43.776 42.059 -0.222 0.000 1.380 18 L HN 0.659 nan 8.230 nan 0.000 0.415 19 R N 4.635 125.010 120.500 -0.209 0.000 2.360 19 R HA 0.701 5.041 4.340 -0.001 0.000 0.318 19 R C -1.521 174.681 176.300 -0.164 0.000 0.950 19 R CA -0.625 55.352 56.100 -0.205 0.000 0.837 19 R CB 0.870 31.081 30.300 -0.148 0.000 1.165 19 R HN 0.733 nan 8.270 nan 0.000 0.458 20 L N 3.019 124.089 121.223 -0.254 0.000 2.357 20 L HA 0.433 4.773 4.340 -0.001 0.000 0.273 20 L C 0.316 177.232 176.870 0.076 0.000 1.080 20 L CA -0.557 54.184 54.840 -0.165 0.000 0.803 20 L CB 1.667 43.495 42.059 -0.385 0.000 1.174 20 L HN 0.687 nan 8.230 nan 0.000 0.443 21 S N 0.604 116.403 115.700 0.164 0.000 2.600 21 S HA 0.601 5.071 4.470 -0.001 0.000 0.300 21 S C -0.830 173.850 174.600 0.132 0.000 1.087 21 S CA -0.842 57.435 58.200 0.127 0.000 0.965 21 S CB 1.985 65.233 63.200 0.080 0.000 1.089 21 S HN 0.708 nan 8.310 nan 0.000 0.496 22 c N 2.506 121.085 118.600 -0.035 0.000 2.407 22 c HA 0.789 5.358 4.570 -0.001 0.000 0.328 22 c C 0.273 174.247 174.090 -0.193 0.000 1.137 22 c CA -0.226 56.056 56.329 -0.078 0.000 1.390 22 c CB -0.696 41.706 42.510 -0.179 0.000 1.989 22 c HN 1.151 nan 8.230 nan 0.000 0.432 23 A N 5.112 127.840 122.820 -0.152 0.000 2.354 23 A HA 0.657 4.976 4.320 -0.001 0.000 0.281 23 A C 0.549 178.027 177.584 -0.177 0.000 1.174 23 A CA 0.246 52.168 52.037 -0.193 0.000 0.828 23 A CB 0.252 19.170 19.000 -0.136 0.000 1.099 23 A HN 1.210 nan 8.150 nan 0.000 0.516 24 T N 0.035 114.425 114.554 -0.272 0.000 2.918 24 T HA 0.837 5.187 4.350 -0.001 0.000 0.286 24 T C -0.235 174.272 174.700 -0.321 0.000 1.026 24 T CA 0.010 61.977 62.100 -0.221 0.000 1.031 24 T CB 1.462 70.219 68.868 -0.185 0.000 1.046 24 T HN 1.782 nan 8.240 nan 0.000 0.479 25 S N -0.511 115.031 115.700 -0.263 0.000 2.565 25 S HA 0.668 5.138 4.470 -0.001 0.000 0.274 25 S C 0.480 174.983 174.600 -0.163 0.000 1.144 25 S CA -0.191 57.845 58.200 -0.274 0.000 0.849 25 S CB 0.932 64.034 63.200 -0.164 0.000 1.103 25 S HN 2.446 nan 8.310 nan 0.000 0.455 26 G N 0.376 109.085 108.800 -0.153 0.000 2.159 26 G HA2 0.045 4.005 3.960 -0.001 0.000 0.227 26 G HA3 0.045 4.005 3.960 -0.001 0.000 0.227 26 G C -0.255 174.705 174.900 0.101 0.000 0.986 26 G CA 0.434 45.522 45.100 -0.020 0.000 0.651 26 G HN 2.090 nan 8.290 nan 0.000 0.523 27 F N -2.193 117.705 119.950 -0.086 0.000 2.741 27 F HA 0.717 5.243 4.527 -0.001 0.000 0.313 27 F C -0.158 175.678 175.800 0.060 0.000 1.153 27 F CA -0.942 57.034 58.000 -0.041 0.000 0.931 27 F CB 0.478 39.376 39.000 -0.169 0.000 1.335 27 F HN -0.003 nan 8.300 nan 0.000 0.460 28 T N 3.400 118.132 114.554 0.297 0.000 2.848 28 T HA 0.072 4.422 4.350 -0.001 0.000 0.283 28 T C 0.727 175.638 174.700 0.352 0.000 0.919 28 T CA 0.070 62.308 62.100 0.230 0.000 1.071 28 T CB -0.430 68.579 68.868 0.234 0.000 0.912 28 T HN 0.575 nan 8.240 nan 0.000 0.570 29 F N 4.058 123.958 119.950 -0.084 0.000 2.065 29 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 29 F C 2.635 178.583 175.800 0.246 0.000 1.112 29 F CA 2.277 60.267 58.000 -0.016 0.000 1.212 29 F CB -0.841 38.049 39.000 -0.184 0.000 0.975 29 F HN 0.582 nan 8.300 nan 0.000 0.476 30 T N -2.915 111.709 114.554 0.117 0.000 3.051 30 T HA -0.130 4.220 4.350 -0.001 0.000 0.269 30 T C 1.476 176.210 174.700 0.058 0.000 1.127 30 T CA 1.310 63.456 62.100 0.078 0.000 1.107 30 T CB -0.555 68.431 68.868 0.197 0.000 0.898 30 T HN 0.218 nan 8.240 nan 0.000 0.517 31 D N -0.015 120.462 120.400 0.128 0.000 2.323 31 D HA 0.136 4.776 4.640 -0.001 0.000 0.209 31 D C -0.335 175.900 176.300 -0.108 0.000 0.973 31 D CA 0.537 54.545 54.000 0.013 0.000 0.874 31 D CB 0.031 40.845 40.800 0.025 0.000 0.930 31 D HN 0.534 nan 8.370 nan 0.000 0.521 32 Y N -0.464 119.855 120.300 0.033 0.000 2.409 32 Y HA 0.250 4.800 4.550 -0.000 0.000 0.339 32 Y C 0.093 176.022 175.900 0.049 0.000 1.033 32 Y CA -1.284 56.842 58.100 0.043 0.000 1.094 32 Y CB 0.860 39.337 38.460 0.029 0.000 1.210 32 Y HN -0.206 nan 8.280 nan 0.000 0.456 33 Y N 2.696 122.956 120.300 -0.066 0.000 2.550 33 Y HA 0.149 4.698 4.550 -0.001 0.000 0.343 33 Y C 0.157 175.995 175.900 -0.103 0.000 1.245 33 Y CA -0.600 57.409 58.100 -0.151 0.000 1.462 33 Y CB 0.345 38.616 38.460 -0.315 0.000 1.340 33 Y HN 0.313 nan 8.280 nan 0.000 0.604 34 M N 1.857 121.481 119.600 0.041 0.000 2.326 34 M HA 0.326 4.806 4.480 -0.001 0.000 0.306 34 M C -0.663 175.622 176.300 -0.026 0.000 1.054 34 M CA -0.615 54.651 55.300 -0.056 0.000 0.922 34 M CB 1.943 34.522 32.600 -0.035 0.000 1.632 34 M HN 0.475 nan 8.290 nan 0.000 0.436 35 S N 1.454 117.018 115.700 -0.227 0.000 2.578 35 S HA 0.697 5.167 4.470 -0.001 0.000 0.301 35 S C -1.532 172.892 174.600 -0.294 0.000 1.091 35 S CA -0.546 57.606 58.200 -0.080 0.000 1.032 35 S CB 1.428 64.627 63.200 -0.003 0.000 1.064 35 S HN 0.598 nan 8.310 nan 0.000 0.508 36 W N 1.346 122.599 121.300 -0.078 0.000 2.573 36 W HA 0.664 5.323 4.660 -0.001 0.000 0.326 36 W C -0.992 175.530 176.519 0.004 0.000 1.049 36 W CA -0.471 56.864 57.345 -0.015 0.000 1.220 36 W CB 1.349 30.827 29.460 0.031 0.000 1.373 36 W HN 0.266 nan 8.180 nan 0.000 0.507 37 V N 4.507 124.670 119.914 0.415 0.000 2.623 37 V HA 0.519 4.638 4.120 -0.001 0.000 0.304 37 V C -0.216 176.124 176.094 0.410 0.000 1.054 37 V CA -1.243 61.309 62.300 0.419 0.000 0.882 37 V CB 1.617 33.766 31.823 0.543 0.000 1.002 37 V HN 0.607 nan 8.190 nan 0.000 0.424 38 R N 3.486 124.089 120.500 0.170 0.000 2.828 38 R HA 0.857 5.197 4.340 -0.001 0.000 0.264 38 R C -0.852 175.455 176.300 0.012 0.000 1.022 38 R CA -0.898 55.097 56.100 -0.175 0.000 1.021 38 R CB 2.146 31.937 30.300 -0.847 0.000 1.163 38 R HN 0.633 nan 8.270 nan 0.000 0.494 39 Q N 1.554 121.326 119.800 -0.047 0.000 2.406 39 Q HA 0.351 4.691 4.340 -0.001 0.000 0.244 39 Q C -2.696 173.314 176.000 0.016 0.000 0.884 39 Q CA -2.098 53.744 55.803 0.065 0.000 0.813 39 Q CB 2.576 31.441 28.738 0.212 0.000 1.368 39 Q HN 0.467 nan 8.270 nan 0.000 0.439 40 P HA 0.124 nan 4.420 nan 0.000 0.269 40 P C -2.558 174.772 177.300 0.051 0.000 1.209 40 P CA -0.939 62.183 63.100 0.036 0.000 0.776 40 P CB 0.010 31.738 31.700 0.047 0.000 0.876 41 P HA -0.003 nan 4.420 nan 0.000 0.256 41 P C 0.994 178.331 177.300 0.062 0.000 1.173 41 P CA 1.588 64.723 63.100 0.058 0.000 0.768 41 P CB -0.308 31.430 31.700 0.064 0.000 0.758 42 G N 1.563 110.398 108.800 0.059 0.000 2.159 42 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.256 42 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.256 42 G C 0.275 175.205 174.900 0.049 0.000 0.977 42 G CA 0.009 45.141 45.100 0.053 0.000 0.652 42 G HN 0.468 nan 8.290 nan 0.000 0.531 43 K N -0.242 120.190 120.400 0.053 0.000 2.312 43 K HA 0.901 5.221 4.320 -0.001 0.000 0.236 43 K C 0.701 177.334 176.600 0.055 0.000 1.079 43 K CA -0.043 56.275 56.287 0.051 0.000 0.900 43 K CB 0.920 33.452 32.500 0.053 0.000 1.297 43 K HN 0.622 nan 8.250 nan 0.000 0.498 44 A N 0.523 123.378 122.820 0.057 0.000 2.259 44 A HA 0.503 4.822 4.320 -0.001 0.000 0.278 44 A C -0.066 177.573 177.584 0.091 0.000 1.107 44 A CA -0.447 51.627 52.037 0.062 0.000 0.828 44 A CB -0.068 18.967 19.000 0.058 0.000 1.111 44 A HN 0.500 nan 8.150 nan 0.000 0.498 45 L N 0.559 121.845 121.223 0.106 0.000 2.397 45 L HA 0.352 4.692 4.340 -0.001 0.000 0.271 45 L C 0.576 177.567 176.870 0.202 0.000 1.148 45 L CA 0.163 55.106 54.840 0.171 0.000 0.825 45 L CB 0.623 42.793 42.059 0.186 0.000 1.117 45 L HN 0.813 nan 8.230 nan 0.000 0.456 46 E N 2.792 123.135 120.200 0.238 0.000 2.255 46 E HA 0.103 4.452 4.350 -0.001 0.000 0.256 46 E C -1.502 175.305 176.600 0.344 0.000 0.887 46 E CA -0.780 55.772 56.400 0.254 0.000 0.782 46 E CB 1.139 30.942 29.700 0.171 0.000 1.214 46 E HN 0.496 nan 8.360 nan 0.000 0.417 47 W N 6.611 128.047 121.300 0.227 0.000 2.308 47 W HA 0.098 4.757 4.660 -0.001 0.000 0.324 47 W C -0.185 176.480 176.519 0.243 0.000 1.387 47 W CA 0.148 57.654 57.345 0.269 0.000 1.250 47 W CB 0.539 30.158 29.460 0.265 0.000 1.257 47 W HN 0.676 nan 8.180 nan 0.000 0.554 48 L N 5.500 126.510 121.223 -0.355 0.000 2.425 48 L HA 0.465 4.805 4.340 -0.001 0.000 0.215 48 L C 1.270 177.706 176.870 -0.724 0.000 1.065 48 L CA 0.614 55.288 54.840 -0.276 0.000 0.842 48 L CB -0.555 41.549 42.059 0.075 0.000 1.033 48 L HN 0.664 nan 8.230 nan 0.000 0.474 49 G N -0.093 107.792 108.800 -1.524 0.000 2.336 49 G HA2 0.326 4.286 3.960 -0.001 0.000 0.300 49 G HA3 0.326 4.286 3.960 -0.001 0.000 0.300 49 G C -1.927 172.669 174.900 -0.506 0.000 1.375 49 G CA -0.490 43.780 45.100 -1.383 0.000 0.885 49 G HN -0.084 nan 8.290 nan 0.000 0.599 50 F N -0.941 119.016 119.950 0.012 0.000 2.664 50 F HA 0.918 5.445 4.527 -0.001 0.000 0.317 50 F C -0.793 175.038 175.800 0.052 0.000 1.108 50 F CA -2.132 55.978 58.000 0.183 0.000 0.957 50 F CB 1.138 40.407 39.000 0.448 0.000 1.365 50 F HN 0.756 nan 8.300 nan 0.000 0.475 51 I N 0.850 121.698 120.570 0.464 0.000 3.436 51 I HA 0.605 4.775 4.170 -0.001 0.000 0.300 51 I C 1.354 177.435 176.117 -0.059 0.000 1.131 51 I CA -0.499 60.946 61.300 0.242 0.000 1.001 51 I CB 1.985 40.097 38.000 0.186 0.000 1.305 51 I HN 1.112 nan 8.210 nan 0.000 0.494 52 A N 1.821 124.468 122.820 -0.289 0.000 3.941 52 A HA -0.328 3.992 4.320 -0.001 0.000 0.253 52 A C 1.469 178.949 177.584 -0.174 0.000 1.381 52 A CA 2.459 54.390 52.037 -0.178 0.000 1.048 52 A CB -1.284 17.651 19.000 -0.109 0.000 0.841 52 A HN 0.705 nan 8.150 nan 0.000 0.453 53 K N -1.802 118.457 120.400 -0.234 0.000 2.358 53 K HA 0.322 4.642 4.320 -0.001 0.000 0.197 53 K C 1.215 177.693 176.600 -0.203 0.000 1.025 53 K CA 0.849 57.025 56.287 -0.184 0.000 1.104 53 K CB -0.032 32.355 32.500 -0.188 0.000 0.855 53 K HN 1.518 nan 8.250 nan 0.000 0.531 54 G N 1.681 110.295 108.800 -0.310 0.000 2.149 54 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.235 54 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.235 54 G C -0.210 174.631 174.900 -0.098 0.000 1.018 54 G CA -0.001 44.971 45.100 -0.213 0.000 0.728 54 G HN 0.247 nan 8.290 nan 0.000 0.508 55 Y N -1.185 119.064 120.300 -0.086 0.000 3.396 55 Y HA -0.285 4.264 4.550 -0.001 0.000 0.214 55 Y C 1.769 177.643 175.900 -0.044 0.000 1.203 55 Y CA 1.418 59.468 58.100 -0.082 0.000 1.401 55 Y CB -2.793 35.650 38.460 -0.029 0.000 1.409 55 Y HN 1.019 nan 8.280 nan 0.000 0.594 56 T N -1.904 112.671 114.554 0.035 0.000 2.860 56 T HA 0.507 4.857 4.350 -0.001 0.000 0.299 56 T C 0.658 175.404 174.700 0.076 0.000 1.045 56 T CA -0.190 61.943 62.100 0.054 0.000 1.071 56 T CB 2.027 70.915 68.868 0.033 0.000 0.985 56 T HN 0.464 nan 8.240 nan 0.000 0.537 57 T N -0.593 113.981 114.554 0.034 0.000 2.918 57 T HA 0.706 5.055 4.350 -0.001 0.000 0.286 57 T C -1.053 173.478 174.700 -0.282 0.000 1.026 57 T CA -1.013 61.022 62.100 -0.109 0.000 1.031 57 T CB 1.795 70.551 68.868 -0.187 0.000 1.046 57 T HN 0.669 nan 8.240 nan 0.000 0.479 58 E N 0.840 120.687 120.200 -0.588 0.000 2.383 58 E HA 0.478 4.828 4.350 -0.001 0.000 0.275 58 E C -1.618 174.493 176.600 -0.816 0.000 0.918 58 E CA -0.571 55.480 56.400 -0.583 0.000 0.764 58 E CB 2.307 31.719 29.700 -0.480 0.000 1.252 58 E HN 0.768 nan 8.360 nan 0.000 0.449 59 Y N -0.567 119.702 120.300 -0.052 0.000 2.553 59 Y HA 0.293 4.843 4.550 -0.001 0.000 0.347 59 Y C 0.540 176.446 175.900 0.010 0.000 1.019 59 Y CA -1.032 56.998 58.100 -0.118 0.000 1.032 59 Y CB 1.711 40.128 38.460 -0.071 0.000 1.284 59 Y HN 0.413 nan 8.280 nan 0.000 0.466 60 S N 0.351 116.130 115.700 0.131 0.000 2.576 60 S HA 0.436 4.906 4.470 -0.001 0.000 0.276 60 S C 1.150 175.824 174.600 0.123 0.000 1.339 60 S CA -0.195 58.132 58.200 0.212 0.000 1.039 60 S CB 1.424 64.746 63.200 0.203 0.000 0.902 60 S HN 0.958 nan 8.310 nan 0.000 0.516 61 A N 2.620 125.508 122.820 0.113 0.000 1.986 61 A HA -0.100 4.220 4.320 -0.001 0.000 0.220 61 A C 2.381 179.968 177.584 0.004 0.000 1.171 61 A CA 1.982 54.052 52.037 0.056 0.000 0.640 61 A CB -1.577 17.457 19.000 0.056 0.000 0.811 61 A HN 1.422 nan 8.150 nan 0.000 0.451 62 S N -0.703 115.002 115.700 0.008 0.000 2.474 62 S HA 0.001 4.471 4.470 -0.001 0.000 0.235 62 S C 1.194 175.703 174.600 -0.152 0.000 0.997 62 S CA 1.277 59.453 58.200 -0.040 0.000 0.949 62 S CB -0.456 62.747 63.200 0.004 0.000 0.766 62 S HN 1.229 nan 8.310 nan 0.000 0.517 63 V N -3.414 116.389 119.914 -0.184 0.000 3.382 63 V HA 0.444 4.563 4.120 -0.001 0.000 0.296 63 V C 0.262 176.162 176.094 -0.324 0.000 1.529 63 V CA -0.666 61.382 62.300 -0.420 0.000 1.048 63 V CB -0.709 30.812 31.823 -0.502 0.000 0.878 63 V HN 0.255 nan 8.190 nan 0.000 0.442 64 K N 2.028 122.337 120.400 -0.152 0.000 2.437 64 K HA 0.338 4.658 4.320 -0.001 0.000 0.277 64 K C 1.337 177.846 176.600 -0.151 0.000 1.073 64 K CA 1.434 57.661 56.287 -0.100 0.000 1.105 64 K CB -0.214 32.294 32.500 0.013 0.000 0.881 64 K HN 1.008 nan 8.250 nan 0.000 0.475 65 G N 3.522 112.202 108.800 -0.200 0.000 2.175 65 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.244 65 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.244 65 G C 0.783 175.583 174.900 -0.166 0.000 0.982 65 G CA 0.482 45.493 45.100 -0.149 0.000 0.641 65 G HN 0.705 nan 8.290 nan 0.000 0.527 66 R N -1.642 118.715 120.500 -0.238 0.000 2.350 66 R HA 0.472 4.812 4.340 -0.001 0.000 0.199 66 R C 0.020 176.318 176.300 -0.003 0.000 0.876 66 R CA 0.068 56.051 56.100 -0.195 0.000 1.062 66 R CB 0.363 30.456 30.300 -0.346 0.000 1.263 66 R HN 0.159 nan 8.270 nan 0.000 0.641 67 F N 0.024 119.798 119.950 -0.294 0.000 2.492 67 F HA 0.517 5.044 4.527 -0.000 0.000 0.327 67 F C 0.110 175.607 175.800 -0.505 0.000 1.079 67 F CA -0.973 56.832 58.000 -0.325 0.000 0.967 67 F CB 2.041 40.883 39.000 -0.263 0.000 1.169 67 F HN -0.280 nan 8.300 nan 0.000 0.472 68 T N 3.454 117.931 114.554 -0.129 0.000 2.900 68 T HA 0.694 5.044 4.350 -0.001 0.000 0.295 68 T C -0.594 174.165 174.700 0.098 0.000 1.044 68 T CA -0.456 61.592 62.100 -0.087 0.000 0.995 68 T CB 1.605 70.450 68.868 -0.039 0.000 1.072 68 T HN 0.276 nan 8.240 nan 0.000 0.473 69 I N 2.779 123.557 120.570 0.347 0.000 2.441 69 I HA 0.649 4.819 4.170 -0.001 0.000 0.295 69 I C 0.180 176.462 176.117 0.275 0.000 0.994 69 I CA -0.592 60.901 61.300 0.323 0.000 1.144 69 I CB 1.953 40.205 38.000 0.420 0.000 1.314 69 I HN 0.709 nan 8.210 nan 0.000 0.445 70 S N 5.679 121.551 115.700 0.287 0.000 2.638 70 S HA 0.821 5.291 4.470 -0.001 0.000 0.274 70 S C -1.015 173.785 174.600 0.333 0.000 1.157 70 S CA -1.066 57.282 58.200 0.247 0.000 0.826 70 S CB 2.602 65.903 63.200 0.169 0.000 1.139 70 S HN 0.789 nan 8.310 nan 0.000 0.474 71 R N 0.200 120.846 120.500 0.244 0.000 2.584 71 R HA 0.564 4.904 4.340 -0.001 0.000 0.276 71 R C -2.175 174.237 176.300 0.187 0.000 1.046 71 R CA -0.652 55.604 56.100 0.260 0.000 0.906 71 R CB 1.456 31.897 30.300 0.235 0.000 1.215 71 R HN 0.579 nan 8.270 nan 0.000 0.449 72 D N 2.081 122.607 120.400 0.209 0.000 2.428 72 D HA 0.171 4.810 4.640 -0.001 0.000 0.221 72 D C -0.308 176.029 176.300 0.062 0.000 1.123 72 D CA -0.387 53.687 54.000 0.123 0.000 0.869 72 D CB 0.864 41.766 40.800 0.169 0.000 1.032 72 D HN 0.682 nan 8.370 nan 0.000 0.506 73 N N 0.778 119.525 118.700 0.079 0.000 2.494 73 N HA -0.113 4.627 4.740 -0.001 0.000 0.182 73 N C 1.546 177.107 175.510 0.086 0.000 1.076 73 N CA 0.470 53.620 53.050 0.167 0.000 0.908 73 N CB 0.364 38.895 38.487 0.075 0.000 0.967 73 N HN 0.317 nan 8.380 nan 0.000 0.449 74 S N -0.503 115.209 115.700 0.019 0.000 2.503 74 S HA 0.064 4.534 4.470 -0.001 0.000 0.217 74 S C 1.523 176.089 174.600 -0.056 0.000 0.999 74 S CA 0.234 58.431 58.200 -0.005 0.000 0.914 74 S CB 0.286 63.486 63.200 0.001 0.000 0.782 74 S HN 0.224 nan 8.310 nan 0.000 0.520 75 Q N 0.486 120.226 119.800 -0.100 0.000 2.217 75 Q HA 0.326 4.666 4.340 -0.001 0.000 0.217 75 Q C -0.519 175.281 176.000 -0.333 0.000 0.844 75 Q CA 0.036 55.742 55.803 -0.162 0.000 0.957 75 Q CB 0.679 29.352 28.738 -0.109 0.000 1.127 75 Q HN 0.503 nan 8.270 nan 0.000 0.503 76 S N 0.749 116.155 115.700 -0.490 0.000 3.682 76 S HA -0.163 4.306 4.470 -0.001 0.000 0.354 76 S C -0.146 173.677 174.600 -1.296 0.000 1.034 76 S CA 0.500 57.978 58.200 -1.203 0.000 1.084 76 S CB -1.550 61.153 63.200 -0.829 0.000 0.903 76 S HN 0.369 nan 8.310 nan 0.000 0.470 77 I N 0.967 121.026 120.570 -0.852 0.000 2.441 77 I HA 0.552 4.721 4.170 -0.001 0.000 0.295 77 I C -0.035 175.797 176.117 -0.475 0.000 0.994 77 I CA -0.917 60.002 61.300 -0.636 0.000 1.144 77 I CB 1.554 39.224 38.000 -0.550 0.000 1.314 77 I HN 0.182 nan 8.210 nan 0.000 0.445 78 L N 7.352 128.371 121.223 -0.341 0.000 2.309 78 L HA 0.524 4.864 4.340 -0.001 0.000 0.282 78 L C -1.433 175.383 176.870 -0.089 0.000 1.036 78 L CA -0.003 54.817 54.840 -0.033 0.000 0.806 78 L CB 0.861 42.957 42.059 0.061 0.000 1.220 78 L HN 0.292 nan 8.230 nan 0.000 0.429 79 Y N 4.478 125.013 120.300 0.391 0.000 2.524 79 Y HA 0.674 5.223 4.550 -0.001 0.000 0.344 79 Y C -0.829 175.168 175.900 0.162 0.000 1.012 79 Y CA -0.826 57.436 58.100 0.270 0.000 1.068 79 Y CB 1.978 40.492 38.460 0.090 0.000 1.249 79 Y HN 0.507 nan 8.280 nan 0.000 0.468 80 L N 3.052 124.187 121.223 -0.147 0.000 2.377 80 L HA 0.500 4.840 4.340 -0.001 0.000 0.270 80 L C -0.958 175.628 176.870 -0.473 0.000 0.991 80 L CA -0.653 53.799 54.840 -0.646 0.000 0.851 80 L CB 1.289 42.328 42.059 -1.700 0.000 1.218 80 L HN 0.660 nan 8.230 nan 0.000 0.420 81 Q N 4.488 124.102 119.800 -0.309 0.000 2.259 81 Q HA 0.843 5.182 4.340 -0.001 0.000 0.249 81 Q C -1.772 174.005 176.000 -0.371 0.000 0.914 81 Q CA 0.121 55.757 55.803 -0.278 0.000 0.904 81 Q CB 1.123 29.770 28.738 -0.153 0.000 1.213 81 Q HN 0.718 nan 8.270 nan 0.000 0.428 82 L N 3.054 124.322 121.223 0.076 0.000 2.765 82 L HA 0.494 4.834 4.340 -0.001 0.000 0.254 82 L C -0.928 175.983 176.870 0.068 0.000 0.939 82 L CA -0.662 54.239 54.840 0.102 0.000 0.949 82 L CB 1.994 44.093 42.059 0.066 0.000 1.521 82 L HN 0.687 nan 8.230 nan 0.000 0.434 83 R N 0.635 121.182 120.500 0.079 0.000 2.939 83 R HA 0.757 5.097 4.340 -0.001 0.000 0.254 83 R C 0.720 177.067 176.300 0.077 0.000 1.123 83 R CA -0.321 55.815 56.100 0.060 0.000 1.020 83 R CB 1.181 31.505 30.300 0.041 0.000 1.206 83 R HN 0.673 nan 8.270 nan 0.000 0.491 84 A N 0.807 123.667 122.820 0.067 0.000 1.978 84 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 84 A C 1.365 179.002 177.584 0.088 0.000 1.170 84 A CA 1.688 53.773 52.037 0.079 0.000 0.636 84 A CB -0.507 18.534 19.000 0.068 0.000 0.810 84 A HN 0.785 nan 8.150 nan 0.000 0.448 85 E N 0.609 120.855 120.200 0.077 0.000 2.409 85 E HA -0.078 4.272 4.350 -0.001 0.000 0.198 85 E C 0.685 177.353 176.600 0.114 0.000 1.024 85 E CA 0.981 57.428 56.400 0.078 0.000 0.861 85 E CB -0.079 29.653 29.700 0.054 0.000 0.788 85 E HN 0.570 nan 8.360 nan 0.000 0.521 86 D N 0.157 120.649 120.400 0.152 0.000 2.340 86 D HA 0.037 4.677 4.640 -0.001 0.000 0.220 86 D C -0.214 176.255 176.300 0.280 0.000 1.039 86 D CA 0.227 54.384 54.000 0.261 0.000 0.866 86 D CB 0.211 41.200 40.800 0.314 0.000 0.913 86 D HN -0.044 nan 8.370 nan 0.000 0.523 87 S N 0.935 116.744 115.700 0.181 0.000 2.466 87 S HA 0.455 4.925 4.470 -0.001 0.000 0.286 87 S C 0.284 174.970 174.600 0.144 0.000 1.221 87 S CA -0.334 57.962 58.200 0.160 0.000 1.091 87 S CB 0.894 64.163 63.200 0.115 0.000 0.956 87 S HN 0.333 nan 8.310 nan 0.000 0.501 88 A N 3.273 126.203 122.820 0.184 0.000 2.540 88 A HA 0.677 4.996 4.320 -0.001 0.000 0.291 88 A C -0.542 177.074 177.584 0.053 0.000 1.083 88 A CA -0.921 51.140 52.037 0.039 0.000 0.650 88 A CB 0.654 19.560 19.000 -0.157 0.000 1.292 88 A HN 0.441 nan 8.150 nan 0.000 0.435 89 T N 1.529 116.045 114.554 -0.064 0.000 2.749 89 T HA 0.524 4.873 4.350 -0.001 0.000 0.295 89 T C -1.300 173.252 174.700 -0.246 0.000 0.936 89 T CA 0.735 62.765 62.100 -0.117 0.000 1.060 89 T CB -0.335 68.419 68.868 -0.189 0.000 0.904 89 T HN 0.309 nan 8.240 nan 0.000 0.500 90 Y N 2.918 123.123 120.300 -0.159 0.000 2.353 90 Y HA 0.418 4.968 4.550 -0.001 0.000 0.340 90 Y C -0.261 175.667 175.900 0.046 0.000 0.972 90 Y CA -1.080 57.039 58.100 0.033 0.000 1.157 90 Y CB 0.548 39.052 38.460 0.073 0.000 1.157 90 Y HN 0.577 nan 8.280 nan 0.000 0.495 91 Y N 2.019 122.580 120.300 0.435 0.000 2.342 91 Y HA 0.473 5.023 4.550 -0.001 0.000 0.334 91 Y C 0.464 176.428 175.900 0.107 0.000 1.067 91 Y CA -1.348 56.945 58.100 0.322 0.000 1.128 91 Y CB 0.995 39.712 38.460 0.427 0.000 1.200 91 Y HN 0.676 nan 8.280 nan 0.000 0.464 92 c N 1.030 119.531 118.600 -0.166 0.000 2.370 92 c HA 0.981 5.551 4.570 -0.001 0.000 0.354 92 c C 0.027 173.828 174.090 -0.483 0.000 1.218 92 c CA -0.701 55.148 56.329 -0.800 0.000 2.154 92 c CB -0.099 41.686 42.510 -1.208 0.000 2.391 92 c HN 0.998 nan 8.230 nan 0.000 0.540 93 A N 3.376 125.793 122.820 -0.671 0.000 2.427 93 A HA 0.712 5.032 4.320 -0.001 0.000 0.298 93 A C -0.371 176.776 177.584 -0.727 0.000 1.036 93 A CA -0.605 50.929 52.037 -0.838 0.000 0.701 93 A CB 0.848 18.939 19.000 -1.515 0.000 1.250 93 A HN 1.006 nan 8.150 nan 0.000 0.412 94 R N 1.975 122.163 120.500 -0.521 0.000 2.404 94 R HA 0.108 4.448 4.340 -0.001 0.000 0.315 94 R C -0.480 175.615 176.300 -0.341 0.000 1.032 94 R CA 0.026 55.891 56.100 -0.392 0.000 0.992 94 R CB 0.269 30.265 30.300 -0.507 0.000 0.959 94 R HN 0.883 nan 8.270 nan 0.000 0.428 95 D N 3.227 123.492 120.400 -0.226 0.000 2.399 95 D HA 0.140 4.780 4.640 -0.001 0.000 0.288 95 D C 0.634 176.997 176.300 0.105 0.000 1.197 95 D CA -0.403 53.554 54.000 -0.072 0.000 1.081 95 D CB 0.454 41.225 40.800 -0.048 0.000 1.139 95 D HN 0.528 nan 8.370 nan 0.000 0.554 96 I N -1.365 119.158 120.570 -0.077 0.000 2.886 96 I HA 0.297 4.467 4.170 -0.001 0.000 0.299 96 I C -0.174 175.739 176.117 -0.341 0.000 1.044 96 I CA -0.419 60.749 61.300 -0.219 0.000 1.310 96 I CB 1.295 39.042 38.000 -0.423 0.000 1.441 96 I HN 0.164 nan 8.210 nan 0.000 0.578 97 S N 2.038 117.479 115.700 -0.430 0.000 2.259 97 S HA 0.492 4.962 4.470 -0.001 0.000 0.181 97 S C -2.330 172.056 174.600 -0.358 0.000 1.589 97 S CA -0.961 56.901 58.200 -0.562 0.000 1.234 97 S CB 1.044 63.513 63.200 -1.218 0.000 1.119 97 S HN 0.624 nan 8.310 nan 0.000 0.458 98 P HA 0.253 nan 4.420 nan 0.000 0.251 98 P C 0.800 178.022 177.300 -0.130 0.000 1.223 98 P CA 0.131 63.112 63.100 -0.199 0.000 0.796 98 P CB 0.303 31.876 31.700 -0.212 0.000 1.068 99 S N -1.271 114.356 115.700 -0.121 0.000 2.524 99 S HA 0.253 4.723 4.470 -0.001 0.000 0.215 99 S C 0.321 174.871 174.600 -0.084 0.000 0.986 99 S CA -0.219 57.930 58.200 -0.085 0.000 0.911 99 S CB -0.319 62.840 63.200 -0.069 0.000 0.805 99 S HN 0.131 nan 8.310 nan 0.000 0.501 100 F N 1.519 121.477 119.950 0.014 0.000 2.303 100 F HA 0.400 4.927 4.527 -0.001 0.000 0.368 100 F C 1.378 177.180 175.800 0.003 0.000 1.105 100 F CA -1.110 56.851 58.000 -0.065 0.000 1.153 100 F CB 0.821 39.678 39.000 -0.239 0.000 1.362 100 F HN 0.134 nan 8.300 nan 0.000 0.511 101 A N 3.669 126.546 122.820 0.095 0.000 1.969 101 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 101 A C -0.149 177.208 177.584 -0.378 0.000 1.169 101 A CA 1.320 53.270 52.037 -0.145 0.000 0.635 101 A CB -0.239 18.673 19.000 -0.147 0.000 0.810 101 A HN 0.664 nan 8.150 nan 0.000 0.445 102 Y N -3.626 116.677 120.300 0.005 0.000 2.524 102 Y HA 0.521 5.070 4.550 -0.001 0.000 0.347 102 Y C -1.036 174.871 175.900 0.011 0.000 1.005 102 Y CA -1.052 57.085 58.100 0.062 0.000 1.025 102 Y CB 1.353 39.758 38.460 -0.093 0.000 1.275 102 Y HN 0.245 nan 8.280 nan 0.000 0.460 103 W N 0.526 121.890 121.300 0.108 0.000 2.844 103 W HA 0.702 5.361 4.660 -0.001 0.000 0.340 103 W C 0.228 176.808 176.519 0.101 0.000 1.093 103 W CA -1.338 56.045 57.345 0.062 0.000 1.212 103 W CB 1.487 30.940 29.460 -0.011 0.000 1.422 103 W HN 0.699 nan 8.180 nan 0.000 0.515 104 G N 1.297 110.292 108.800 0.326 0.000 2.616 104 G HA2 0.247 4.207 3.960 -0.001 0.000 0.268 104 G HA3 0.247 4.207 3.960 -0.001 0.000 0.268 104 G C 0.705 175.831 174.900 0.376 0.000 1.213 104 G CA -0.358 44.901 45.100 0.265 0.000 0.926 104 G HN 0.517 nan 8.290 nan 0.000 0.523 105 Q N -0.027 119.927 119.800 0.257 0.000 2.436 105 Q HA 0.179 4.518 4.340 -0.001 0.000 0.209 105 Q C 0.921 177.073 176.000 0.252 0.000 0.965 105 Q CA 1.042 56.996 55.803 0.251 0.000 0.910 105 Q CB -0.663 28.159 28.738 0.139 0.000 0.980 105 Q HN 1.853 nan 8.270 nan 0.000 0.491 106 G N 0.274 109.179 108.800 0.176 0.000 2.716 106 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.686 106 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.686 106 G C -0.994 173.860 174.900 -0.076 0.000 1.337 106 G CA -0.057 44.961 45.100 -0.137 0.000 0.829 106 G HN 0.437 nan 8.290 nan 0.000 0.599 107 T N 0.563 115.085 114.554 -0.054 0.000 2.841 107 T HA 0.550 4.899 4.350 -0.001 0.000 0.285 107 T C -0.103 174.593 174.700 -0.005 0.000 0.991 107 T CA -0.465 61.626 62.100 -0.015 0.000 0.966 107 T CB 1.118 69.998 68.868 0.019 0.000 0.962 107 T HN 1.527 nan 8.240 nan 0.000 0.438 108 L N 6.685 127.891 121.223 -0.029 0.000 2.360 108 L HA 0.590 4.930 4.340 -0.001 0.000 0.276 108 L C -0.830 176.037 176.870 -0.005 0.000 1.121 108 L CA 0.215 55.047 54.840 -0.013 0.000 0.845 108 L CB 0.604 42.631 42.059 -0.054 0.000 1.143 108 L HN 0.469 nan 8.230 nan 0.000 0.452 109 V N 4.579 124.534 119.914 0.068 0.000 2.384 109 V HA 0.467 4.587 4.120 -0.001 0.000 0.287 109 V C 0.071 176.192 176.094 0.045 0.000 1.020 109 V CA -0.463 61.846 62.300 0.015 0.000 0.850 109 V CB 1.575 33.357 31.823 -0.068 0.000 0.987 109 V HN 0.855 nan 8.190 nan 0.000 0.436 110 T N 4.859 119.407 114.554 -0.009 0.000 2.809 110 T HA 0.564 4.913 4.350 -0.001 0.000 0.284 110 T C -0.837 173.885 174.700 0.036 0.000 0.992 110 T CA -0.409 61.695 62.100 0.006 0.000 0.957 110 T CB 1.165 69.985 68.868 -0.080 0.000 0.942 110 T HN 0.324 nan 8.240 nan 0.000 0.439 111 V N 5.104 125.063 119.914 0.075 0.000 2.334 111 V HA 0.675 4.795 4.120 -0.001 0.000 0.267 111 V C 0.318 176.481 176.094 0.116 0.000 1.040 111 V CA -0.476 61.873 62.300 0.081 0.000 0.866 111 V CB 0.556 32.425 31.823 0.077 0.000 1.019 111 V HN 0.943 nan 8.190 nan 0.000 0.468 112 S N 3.177 118.961 115.700 0.141 0.000 2.533 112 S HA 0.657 5.126 4.470 -0.001 0.000 0.271 112 S C 0.731 175.402 174.600 0.119 0.000 1.143 112 S CA 0.190 58.490 58.200 0.167 0.000 0.891 112 S CB 2.062 65.472 63.200 0.349 0.000 1.105 112 S HN 0.874 nan 8.310 nan 0.000 0.468 113 A N 2.585 125.437 122.820 0.055 0.000 2.209 113 A HA 0.539 4.859 4.320 -0.001 0.000 0.212 113 A C 1.253 178.838 177.584 0.002 0.000 1.158 113 A CA 1.011 53.061 52.037 0.022 0.000 0.742 113 A CB -0.934 18.064 19.000 -0.004 0.000 0.790 113 A HN 1.213 nan 8.150 nan 0.000 0.472 114 A N -0.548 122.260 122.820 -0.019 0.000 2.281 114 A HA 0.504 4.824 4.320 -0.001 0.000 0.271 114 A C 0.578 178.173 177.584 0.018 0.000 1.196 114 A CA 0.546 52.503 52.037 -0.133 0.000 0.807 114 A CB -0.175 18.490 19.000 -0.560 0.000 1.138 114 A HN 0.299 nan 8.150 nan 0.000 0.506 115 T N 0.191 114.741 114.554 -0.006 0.000 2.912 115 T HA 0.521 4.870 4.350 -0.001 0.000 0.288 115 T C -0.217 174.636 174.700 0.256 0.000 1.030 115 T CA -0.256 61.911 62.100 0.112 0.000 1.020 115 T CB 1.336 70.247 68.868 0.071 0.000 1.056 115 T HN 0.591 nan 8.240 nan 0.000 0.480 116 T N 3.237 117.948 114.554 0.262 0.000 2.814 116 T HA 0.481 4.830 4.350 -0.001 0.000 0.297 116 T C 0.405 175.283 174.700 0.297 0.000 0.956 116 T CA -0.479 61.817 62.100 0.327 0.000 1.123 116 T CB 0.201 69.210 68.868 0.234 0.000 0.902 116 T HN 0.764 nan 8.240 nan 0.000 0.528 117 T N 0.092 114.867 114.554 0.369 0.000 2.841 117 T HA 0.728 5.078 4.350 -0.001 0.000 0.285 117 T C 0.011 174.815 174.700 0.172 0.000 0.991 117 T CA -1.003 61.264 62.100 0.278 0.000 0.966 117 T CB 1.392 70.479 68.868 0.366 0.000 0.962 117 T HN 0.666 nan 8.240 nan 0.000 0.438 118 A N 5.110 127.982 122.820 0.087 0.000 2.425 118 A HA 0.651 4.971 4.320 -0.001 0.000 0.242 118 A C -2.085 175.446 177.584 -0.087 0.000 1.077 118 A CA -1.260 50.757 52.037 -0.033 0.000 0.781 118 A CB -0.469 18.543 19.000 0.020 0.000 1.020 118 A HN 0.777 nan 8.150 nan 0.000 0.494 119 P HA 0.289 nan 4.420 nan 0.000 0.281 119 P C -0.687 176.548 177.300 -0.108 0.000 1.249 119 P CA -0.293 62.761 63.100 -0.076 0.000 0.810 119 P CB 1.171 32.758 31.700 -0.188 0.000 1.008 120 S N 0.575 116.205 115.700 -0.117 0.000 2.437 120 S HA 0.398 4.868 4.470 -0.001 0.000 0.305 120 S C -0.145 174.215 174.600 -0.400 0.000 1.109 120 S CA -0.597 57.440 58.200 -0.271 0.000 1.099 120 S CB 0.744 63.773 63.200 -0.285 0.000 1.004 120 S HN 0.170 nan 8.310 nan 0.000 0.475 121 V N 4.571 124.213 119.914 -0.455 0.000 2.435 121 V HA 0.482 4.602 4.120 -0.001 0.000 0.290 121 V C -1.193 174.604 176.094 -0.495 0.000 1.030 121 V CA -0.556 61.526 62.300 -0.362 0.000 0.881 121 V CB 0.647 32.341 31.823 -0.216 0.000 0.983 121 V HN 0.786 nan 8.190 nan 0.000 0.445 122 Y N 4.778 125.081 120.300 0.005 0.000 2.524 122 Y HA 0.594 5.143 4.550 -0.001 0.000 0.344 122 Y C -2.366 173.553 175.900 0.033 0.000 1.012 122 Y CA -3.042 55.069 58.100 0.018 0.000 1.068 122 Y CB 1.729 40.202 38.460 0.021 0.000 1.249 122 Y HN 0.438 nan 8.280 nan 0.000 0.468 123 P HA 0.278 nan 4.420 nan 0.000 0.278 123 P C -0.966 176.421 177.300 0.144 0.000 1.238 123 P CA -0.236 62.959 63.100 0.158 0.000 0.794 123 P CB 0.819 32.611 31.700 0.153 0.000 0.955 124 L N 3.001 124.297 121.223 0.122 0.000 2.337 124 L HA 0.433 4.773 4.340 -0.001 0.000 0.269 124 L C -0.150 176.740 176.870 0.033 0.000 1.018 124 L CA -0.805 54.082 54.840 0.078 0.000 0.876 124 L CB 0.927 43.030 42.059 0.075 0.000 1.236 124 L HN 0.170 nan 8.230 nan 0.000 0.436 125 V N 0.815 120.761 119.914 0.054 0.000 2.914 125 V HA 0.717 4.836 4.120 -0.001 0.000 0.314 125 V C -2.378 173.759 176.094 0.072 0.000 1.084 125 V CA -2.272 60.064 62.300 0.059 0.000 0.963 125 V CB 1.310 33.246 31.823 0.187 0.000 1.025 125 V HN 0.397 nan 8.190 nan 0.000 0.432 126 P HA 0.348 nan 4.420 nan 0.000 0.269 126 P C 0.450 177.802 177.300 0.088 0.000 1.217 126 P CA 0.521 63.667 63.100 0.078 0.000 0.783 126 P CB 0.282 32.045 31.700 0.105 0.000 0.898 134 S N -1.310 114.400 115.700 0.016 0.000 2.406 134 S HA 0.269 4.739 4.470 -0.001 0.000 0.224 134 S C 1.361 175.971 174.600 0.016 0.000 1.030 134 S CA 1.568 59.777 58.200 0.015 0.000 0.958 134 S CB -0.336 62.869 63.200 0.008 0.000 0.811 134 S HN 1.898 nan 8.310 nan 0.000 0.489 135 S N -0.293 115.411 115.700 0.007 0.000 2.677 135 S HA 0.811 5.281 4.470 -0.001 0.000 0.304 135 S C -0.897 173.700 174.600 -0.006 0.000 1.108 135 S CA -0.610 57.587 58.200 -0.003 0.000 0.944 135 S CB 1.717 64.902 63.200 -0.026 0.000 1.127 135 S HN 0.601 nan 8.310 nan 0.000 0.511 136 V N 0.456 120.350 119.914 -0.033 0.000 2.925 136 V HA 0.709 4.829 4.120 -0.001 0.000 0.311 136 V C -1.142 174.855 176.094 -0.161 0.000 1.104 136 V CA -0.289 61.974 62.300 -0.061 0.000 0.954 136 V CB 2.420 34.241 31.823 -0.003 0.000 1.022 136 V HN 1.126 nan 8.190 nan 0.000 0.427 137 T N 7.423 121.873 114.554 -0.172 0.000 2.788 137 T HA 0.614 4.964 4.350 -0.001 0.000 0.296 137 T C -0.404 174.129 174.700 -0.278 0.000 1.009 137 T CA -0.114 61.854 62.100 -0.219 0.000 0.949 137 T CB 0.500 69.282 68.868 -0.144 0.000 0.946 137 T HN 0.489 nan 8.240 nan 0.000 0.453 138 L N 1.993 122.973 121.223 -0.406 0.000 2.331 138 L HA 0.995 5.335 4.340 -0.001 0.000 0.268 138 L C 0.802 177.506 176.870 -0.278 0.000 1.015 138 L CA -0.943 53.658 54.840 -0.398 0.000 0.807 138 L CB 1.686 43.375 42.059 -0.616 0.000 1.293 138 L HN 0.759 nan 8.230 nan 0.000 0.451 139 G N -1.001 107.779 108.800 -0.033 0.000 2.548 139 G HA2 0.530 4.489 3.960 -0.001 0.000 0.301 139 G HA3 0.530 4.489 3.960 -0.001 0.000 0.301 139 G C -2.248 172.864 174.900 0.353 0.000 1.349 139 G CA -0.355 44.870 45.100 0.209 0.000 0.792 139 G HN 0.590 nan 8.290 nan 0.000 0.481 140 c N -0.262 118.536 118.600 0.330 0.000 2.482 140 c HA 0.633 5.203 4.570 -0.001 0.000 0.317 140 c C -0.503 173.665 174.090 0.132 0.000 1.197 140 c CA -0.575 55.850 56.329 0.159 0.000 1.432 140 c CB 0.749 43.250 42.510 -0.015 0.000 2.062 140 c HN 0.734 nan 8.230 nan 0.000 0.471 141 L N 5.238 126.545 121.223 0.140 0.000 2.259 141 L HA 0.595 4.935 4.340 -0.001 0.000 0.288 141 L C -0.445 176.511 176.870 0.143 0.000 1.051 141 L CA 0.298 55.239 54.840 0.168 0.000 0.824 141 L CB 0.650 42.846 42.059 0.228 0.000 1.206 141 L HN 0.529 nan 8.230 nan 0.000 0.429 142 V N 6.492 126.480 119.914 0.123 0.000 2.370 142 V HA 0.567 4.687 4.120 -0.001 0.000 0.279 142 V C 0.077 176.324 176.094 0.254 0.000 1.029 142 V CA -0.578 61.788 62.300 0.110 0.000 0.870 142 V CB 0.887 32.733 31.823 0.039 0.000 0.984 142 V HN 0.828 nan 8.190 nan 0.000 0.451 143 K N 2.593 123.132 120.400 0.233 0.000 2.522 143 K HA 0.729 5.048 4.320 -0.001 0.000 0.275 143 K C 0.379 177.073 176.600 0.157 0.000 1.006 143 K CA -0.380 56.044 56.287 0.227 0.000 0.890 143 K CB 1.995 34.602 32.500 0.179 0.000 1.475 143 K HN 1.009 nan 8.250 nan 0.000 0.441 144 G N 0.700 109.533 108.800 0.055 0.000 2.176 144 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.252 144 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.252 144 G C -0.563 174.401 174.900 0.107 0.000 1.024 144 G CA 1.060 46.082 45.100 -0.131 0.000 0.755 144 G HN 0.789 nan 8.290 nan 0.000 0.507 145 Y N -1.967 118.453 120.300 0.200 0.000 2.487 145 Y HA 0.857 5.406 4.550 -0.001 0.000 0.337 145 Y C -0.501 175.667 175.900 0.446 0.000 1.076 145 Y CA -2.869 55.305 58.100 0.124 0.000 1.115 145 Y CB 1.548 39.854 38.460 -0.257 0.000 1.235 145 Y HN 0.446 nan 8.280 nan 0.000 0.468 146 F N 4.741 124.913 119.950 0.371 0.000 2.654 146 F HA 0.574 5.101 4.527 -0.001 0.000 0.314 146 F C -2.966 173.081 175.800 0.411 0.000 1.116 146 F CA -1.928 56.300 58.000 0.381 0.000 1.017 146 F CB 2.205 41.341 39.000 0.227 0.000 1.285 146 F HN 0.463 nan 8.300 nan 0.000 0.448 147 P HA 0.282 nan 4.420 nan 0.000 0.328 147 P C -1.063 176.133 177.300 -0.172 0.000 1.305 147 P CA -0.174 62.391 63.100 -0.892 0.000 0.745 147 P CB 1.128 32.249 31.700 -0.965 0.000 1.462 148 E N -0.220 119.737 120.200 -0.404 0.000 2.371 148 E HA 0.313 4.662 4.350 -0.001 0.000 0.257 148 E C -1.935 174.563 176.600 -0.170 0.000 1.134 148 E CA -1.290 54.988 56.400 -0.204 0.000 0.919 148 E CB -0.366 29.094 29.700 -0.401 0.000 1.025 148 E HN 0.422 nan 8.360 nan 0.000 0.438 149 P HA 0.280 nan 4.420 nan 0.000 0.309 149 P C -1.268 175.994 177.300 -0.062 0.000 1.302 149 P CA -0.696 62.372 63.100 -0.054 0.000 0.835 149 P CB 0.915 32.575 31.700 -0.067 0.000 1.324 150 V N -3.595 116.246 119.914 -0.122 0.000 2.656 150 V HA 0.839 4.959 4.120 -0.001 0.000 0.307 150 V C -0.441 175.576 176.094 -0.129 0.000 1.051 150 V CA -0.684 61.490 62.300 -0.210 0.000 0.893 150 V CB 1.098 32.608 31.823 -0.521 0.000 0.999 150 V HN 0.723 nan 8.190 nan 0.000 0.426 151 T N 0.963 115.448 114.554 -0.115 0.000 2.794 151 T HA 0.779 5.128 4.350 -0.001 0.000 0.280 151 T C -0.551 174.082 174.700 -0.112 0.000 0.987 151 T CA -0.660 61.390 62.100 -0.083 0.000 0.993 151 T CB 1.439 70.270 68.868 -0.062 0.000 0.939 151 T HN 0.943 nan 8.240 nan 0.000 0.449 152 V N 3.965 123.822 119.914 -0.095 0.000 2.378 152 V HA 0.490 4.609 4.120 -0.001 0.000 0.288 152 V C 0.127 176.132 176.094 -0.149 0.000 1.016 152 V CA -0.823 61.378 62.300 -0.165 0.000 0.840 152 V CB 1.188 32.931 31.823 -0.133 0.000 0.994 152 V HN 0.896 nan 8.190 nan 0.000 0.431 153 K N 2.950 123.204 120.400 -0.242 0.000 2.211 153 K HA 0.631 4.951 4.320 -0.001 0.000 0.237 153 K C -1.547 174.833 176.600 -0.367 0.000 1.002 153 K CA -0.649 55.543 56.287 -0.158 0.000 0.885 153 K CB 2.195 34.639 32.500 -0.095 0.000 1.136 153 K HN 0.548 nan 8.250 nan 0.000 0.448 154 W N 0.925 122.180 121.300 -0.075 0.000 2.683 154 W HA 0.249 4.909 4.660 -0.001 0.000 0.329 154 W C -0.362 176.108 176.519 -0.080 0.000 1.037 154 W CA -0.361 56.930 57.345 -0.091 0.000 1.232 154 W CB 1.198 30.619 29.460 -0.065 0.000 1.390 154 W HN 0.624 nan 8.180 nan 0.000 0.465 155 N N 3.067 121.806 118.700 0.064 0.000 2.714 155 N HA -0.287 4.453 4.740 -0.001 0.000 0.252 155 N C -0.749 174.846 175.510 0.142 0.000 1.014 155 N CA 1.358 54.442 53.050 0.056 0.000 0.735 155 N CB -1.935 36.661 38.487 0.183 0.000 0.924 155 N HN 0.701 nan 8.380 nan 0.000 0.540 156 Y N -2.676 117.644 120.300 0.033 0.000 3.589 156 Y HA -0.225 4.325 4.550 -0.001 0.000 0.218 156 Y C 1.558 177.476 175.900 0.030 0.000 1.234 156 Y CA 1.542 59.651 58.100 0.014 0.000 1.576 156 Y CB -1.683 36.785 38.460 0.013 0.000 1.487 156 Y HN 0.563 nan 8.280 nan 0.000 0.616 157 G N -1.809 107.066 108.800 0.125 0.000 2.179 157 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.260 157 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.260 157 G C 1.135 176.106 174.900 0.118 0.000 0.977 157 G CA 0.718 45.886 45.100 0.113 0.000 0.641 157 G HN 1.405 nan 8.290 nan 0.000 0.533 158 A N -0.478 122.426 122.820 0.141 0.000 1.897 158 A HA 0.461 4.781 4.320 -0.001 0.000 0.215 158 A C 1.472 179.116 177.584 0.100 0.000 1.181 158 A CA 1.354 53.461 52.037 0.116 0.000 0.620 158 A CB 0.007 19.086 19.000 0.132 0.000 0.821 158 A HN 1.031 nan 8.150 nan 0.000 0.443 159 L N 1.774 123.071 121.223 0.123 0.000 2.328 159 L HA 0.177 4.517 4.340 -0.001 0.000 0.280 159 L C 1.064 177.988 176.870 0.091 0.000 1.111 159 L CA 0.113 55.008 54.840 0.092 0.000 0.909 159 L CB 0.794 42.913 42.059 0.100 0.000 1.277 159 L HN 0.515 nan 8.230 nan 0.000 0.433 160 S N -0.246 115.488 115.700 0.056 0.000 2.599 160 S HA 0.138 4.607 4.470 -0.001 0.000 0.236 160 S C 0.806 175.415 174.600 0.016 0.000 1.077 160 S CA -0.283 57.950 58.200 0.054 0.000 0.906 160 S CB 0.273 63.506 63.200 0.054 0.000 0.804 160 S HN 0.470 nan 8.310 nan 0.000 0.497 161 S N 1.543 117.242 115.700 -0.002 0.000 2.531 161 S HA 0.531 5.000 4.470 -0.001 0.000 0.279 161 S C 1.075 175.644 174.600 -0.052 0.000 1.305 161 S CA 0.298 58.487 58.200 -0.019 0.000 1.058 161 S CB 0.575 63.767 63.200 -0.014 0.000 0.899 161 S HN 1.215 nan 8.310 nan 0.000 0.493 162 G N 1.907 110.674 108.800 -0.055 0.000 2.136 162 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.242 162 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.242 162 G C -0.046 174.780 174.900 -0.123 0.000 0.989 162 G CA -0.190 44.858 45.100 -0.085 0.000 0.682 162 G HN 0.677 nan 8.290 nan 0.000 0.522 163 V N 1.951 121.811 119.914 -0.089 0.000 2.432 163 V HA 0.626 4.746 4.120 -0.001 0.000 0.275 163 V C 0.330 176.409 176.094 -0.026 0.000 1.043 163 V CA -0.542 61.706 62.300 -0.087 0.000 0.925 163 V CB 1.361 33.190 31.823 0.009 0.000 0.985 163 V HN 0.316 nan 8.190 nan 0.000 0.466 164 R N 3.176 123.660 120.500 -0.025 0.000 2.409 164 R HA 0.508 4.848 4.340 -0.001 0.000 0.313 164 R C -0.782 175.553 176.300 0.058 0.000 0.953 164 R CA -0.416 55.691 56.100 0.010 0.000 0.849 164 R CB 1.712 32.004 30.300 -0.014 0.000 1.171 164 R HN 0.623 nan 8.270 nan 0.000 0.458 165 T N 2.555 117.153 114.554 0.074 0.000 2.864 165 T HA 0.214 4.563 4.350 -0.001 0.000 0.310 165 T C 0.585 175.332 174.700 0.078 0.000 1.040 165 T CA -0.653 61.504 62.100 0.095 0.000 0.977 165 T CB 1.271 70.202 68.868 0.106 0.000 0.976 165 T HN 0.383 nan 8.240 nan 0.000 0.459 166 V N 2.204 122.166 119.914 0.079 0.000 2.924 166 V HA 0.554 4.674 4.120 -0.001 0.000 0.305 166 V C 0.818 176.966 176.094 0.090 0.000 1.073 166 V CA -1.013 61.331 62.300 0.074 0.000 1.098 166 V CB 0.518 32.382 31.823 0.069 0.000 1.000 166 V HN 0.925 nan 8.190 nan 0.000 0.484 167 S N 3.129 118.880 115.700 0.085 0.000 2.563 167 S HA 0.234 4.704 4.470 -0.001 0.000 0.284 167 S C 0.498 175.177 174.600 0.132 0.000 1.331 167 S CA 0.023 58.284 58.200 0.101 0.000 1.047 167 S CB 0.286 63.539 63.200 0.088 0.000 0.859 167 S HN 1.958 nan 8.310 nan 0.000 0.514 168 S N 1.507 117.311 115.700 0.174 0.000 2.617 168 S HA 0.554 5.023 4.470 -0.001 0.000 0.259 168 S C 0.131 174.864 174.600 0.220 0.000 1.301 168 S CA -0.251 58.092 58.200 0.238 0.000 0.984 168 S CB 0.267 63.672 63.200 0.343 0.000 0.954 168 S HN 1.977 nan 8.310 nan 0.000 0.572 169 V N -1.096 118.938 119.914 0.200 0.000 2.808 169 V HA 0.716 4.836 4.120 -0.001 0.000 0.308 169 V C -0.859 175.188 176.094 -0.078 0.000 1.099 169 V CA -1.182 61.172 62.300 0.091 0.000 0.920 169 V CB 1.225 33.077 31.823 0.049 0.000 1.014 169 V HN 0.951 nan 8.190 nan 0.000 0.425 170 L N 3.322 124.386 121.223 -0.265 0.000 2.305 170 L HA 0.806 5.145 4.340 -0.001 0.000 0.281 170 L C -0.229 176.482 176.870 -0.265 0.000 1.085 170 L CA 0.478 54.973 54.840 -0.574 0.000 0.813 170 L CB 1.171 42.795 42.059 -0.724 0.000 1.157 170 L HN 1.088 nan 8.230 nan 0.000 0.436 171 Q N 2.863 122.532 119.800 -0.219 0.000 2.313 171 Q HA 0.380 4.719 4.340 -0.001 0.000 0.260 171 Q C -0.311 175.648 176.000 -0.067 0.000 0.972 171 Q CA -0.183 55.557 55.803 -0.106 0.000 0.886 171 Q CB 1.633 30.344 28.738 -0.045 0.000 1.373 171 Q HN 0.735 nan 8.270 nan 0.000 0.416 172 S N 2.823 118.475 115.700 -0.081 0.000 3.614 172 S HA -0.220 4.250 4.470 -0.001 0.000 0.360 172 S C 0.846 175.313 174.600 -0.223 0.000 1.023 172 S CA 1.472 59.629 58.200 -0.072 0.000 1.114 172 S CB -1.692 61.536 63.200 0.046 0.000 0.907 172 S HN 1.637 nan 8.310 nan 0.000 0.470 173 G N -1.205 107.371 108.800 -0.372 0.000 2.162 173 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.260 173 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.260 173 G C -0.166 174.182 174.900 -0.920 0.000 0.976 173 G CA 0.420 45.102 45.100 -0.696 0.000 0.655 173 G HN 0.696 nan 8.290 nan 0.000 0.533 174 F N -0.708 119.126 119.950 -0.193 0.000 2.551 174 F HA 0.720 5.247 4.527 -0.000 0.000 0.316 174 F C 0.149 175.791 175.800 -0.264 0.000 1.089 174 F CA -1.669 56.255 58.000 -0.126 0.000 0.915 174 F CB 1.269 40.224 39.000 -0.076 0.000 1.186 174 F HN 0.007 nan 8.300 nan 0.000 0.456 175 Y N 0.918 121.136 120.300 -0.136 0.000 2.352 175 Y HA 0.573 5.123 4.550 -0.001 0.000 0.326 175 Y C 0.377 175.970 175.900 -0.512 0.000 1.166 175 Y CA -0.258 57.581 58.100 -0.435 0.000 1.182 175 Y CB 1.904 39.890 38.460 -0.790 0.000 1.216 175 Y HN 0.590 nan 8.280 nan 0.000 0.474 176 S N 3.217 118.917 115.700 -0.000 0.000 2.556 176 S HA 0.881 5.351 4.470 -0.001 0.000 0.271 176 S C -1.556 173.193 174.600 0.248 0.000 1.135 176 S CA -0.799 57.506 58.200 0.175 0.000 0.858 176 S CB 1.844 65.120 63.200 0.126 0.000 1.114 176 S HN 0.724 nan 8.310 nan 0.000 0.468 177 L N -1.408 119.984 121.223 0.281 0.000 2.765 177 L HA 1.005 5.345 4.340 -0.001 0.000 0.263 177 L C -0.920 176.051 176.870 0.169 0.000 1.068 177 L CA -0.631 54.335 54.840 0.211 0.000 0.903 177 L CB 1.250 43.446 42.059 0.229 0.000 1.512 177 L HN 1.060 nan 8.230 nan 0.000 0.404 178 S N -0.686 115.097 115.700 0.139 0.000 2.547 178 S HA 0.843 5.313 4.470 -0.001 0.000 0.281 178 S C -0.859 173.824 174.600 0.139 0.000 1.118 178 S CA -0.266 58.013 58.200 0.131 0.000 0.947 178 S CB 1.529 64.797 63.200 0.113 0.000 1.053 178 S HN 1.119 nan 8.310 nan 0.000 0.482 179 S N 2.110 117.921 115.700 0.186 0.000 2.519 179 S HA 0.780 5.249 4.470 -0.001 0.000 0.309 179 S C -1.292 173.501 174.600 0.321 0.000 1.100 179 S CA -0.615 57.744 58.200 0.265 0.000 1.059 179 S CB 0.078 63.486 63.200 0.347 0.000 1.008 179 S HN 0.643 nan 8.310 nan 0.000 0.478 180 L N 4.083 125.376 121.223 0.117 0.000 2.354 180 L HA 0.835 5.175 4.340 -0.001 0.000 0.264 180 L C -0.352 176.305 176.870 -0.356 0.000 1.008 180 L CA -0.744 54.035 54.840 -0.102 0.000 0.819 180 L CB 1.900 43.910 42.059 -0.081 0.000 1.339 180 L HN 0.481 nan 8.230 nan 0.000 0.420 181 V N -0.089 119.448 119.914 -0.629 0.000 3.049 181 V HA 0.754 4.874 4.120 -0.001 0.000 0.309 181 V C -1.021 174.793 176.094 -0.467 0.000 1.148 181 V CA -0.097 61.814 62.300 -0.649 0.000 0.990 181 V CB 2.788 33.951 31.823 -1.100 0.000 1.039 181 V HN 0.815 nan 8.190 nan 0.000 0.430 182 T N 4.768 119.129 114.554 -0.323 0.000 2.807 182 T HA 0.750 5.100 4.350 -0.001 0.000 0.279 182 T C -0.637 173.948 174.700 -0.192 0.000 0.993 182 T CA -0.311 61.649 62.100 -0.233 0.000 0.970 182 T CB 1.371 70.146 68.868 -0.153 0.000 0.950 182 T HN 1.197 nan 8.240 nan 0.000 0.441 183 V N 0.695 120.511 119.914 -0.164 0.000 3.130 183 V HA 0.787 4.907 4.120 -0.001 0.000 0.310 183 V C -3.154 172.917 176.094 -0.039 0.000 1.158 183 V CA -3.378 58.864 62.300 -0.096 0.000 1.029 183 V CB 1.646 33.412 31.823 -0.094 0.000 1.057 183 V HN 0.493 nan 8.190 nan 0.000 0.436 184 P HA 0.200 nan 4.420 nan 0.000 0.267 184 P C 0.831 178.170 177.300 0.066 0.000 1.205 184 P CA 0.263 63.377 63.100 0.023 0.000 0.765 184 P CB 0.822 32.537 31.700 0.025 0.000 0.828 185 S N 0.223 115.969 115.700 0.077 0.000 2.595 185 S HA -0.082 4.388 4.470 -0.001 0.000 0.235 185 S C 1.288 175.956 174.600 0.113 0.000 0.974 185 S CA 0.713 58.992 58.200 0.132 0.000 0.942 185 S CB -0.865 62.403 63.200 0.114 0.000 0.766 185 S HN 0.354 nan 8.310 nan 0.000 0.536 186 S N 1.372 117.120 115.700 0.080 0.000 2.470 186 S HA 0.005 4.474 4.470 -0.001 0.000 0.225 186 S C 1.706 176.352 174.600 0.076 0.000 1.006 186 S CA 0.907 59.143 58.200 0.060 0.000 0.934 186 S CB -0.369 62.855 63.200 0.041 0.000 0.778 186 S HN 0.648 nan 8.310 nan 0.000 0.517 187 T N 0.011 114.629 114.554 0.108 0.000 3.054 187 T HA 0.074 4.423 4.350 -0.001 0.000 0.259 187 T C -0.234 174.597 174.700 0.219 0.000 1.092 187 T CA 0.388 62.566 62.100 0.130 0.000 1.121 187 T CB 0.035 68.970 68.868 0.112 0.000 0.912 187 T HN 0.487 nan 8.240 nan 0.000 0.489 188 W N 2.408 123.712 121.300 0.006 0.000 2.683 188 W HA 0.457 5.118 4.660 0.002 0.000 0.329 188 W C -2.688 173.836 176.519 0.010 0.000 1.037 188 W CA -2.472 54.879 57.345 0.010 0.000 1.232 188 W CB 1.856 31.318 29.460 0.004 0.000 1.390 188 W HN -0.174 nan 8.180 nan 0.000 0.465 189 P HA 0.019 nan 4.420 nan 0.000 0.258 189 P C 1.336 178.514 177.300 -0.204 0.000 1.416 189 P CA 0.560 63.271 63.100 -0.648 0.000 0.927 189 P CB 0.411 31.610 31.700 -0.834 0.000 1.444 190 S N -0.933 114.719 115.700 -0.079 0.000 2.365 190 S HA -0.195 4.275 4.470 -0.001 0.000 0.225 190 S C 1.063 175.672 174.600 0.015 0.000 1.039 190 S CA 0.963 59.148 58.200 -0.025 0.000 1.033 190 S CB -0.808 62.395 63.200 0.004 0.000 0.887 190 S HN 0.238 nan 8.310 nan 0.000 0.447 191 Q N 0.498 120.339 119.800 0.067 0.000 2.169 191 Q HA 0.495 4.835 4.340 -0.001 0.000 0.234 191 Q C -0.728 175.362 176.000 0.150 0.000 0.980 191 Q CA -0.576 55.287 55.803 0.099 0.000 0.941 191 Q CB 1.043 29.848 28.738 0.111 0.000 1.199 191 Q HN 0.231 nan 8.270 nan 0.000 0.496 192 T N 0.527 115.176 114.554 0.157 0.000 2.875 192 T HA 0.434 4.784 4.350 -0.001 0.000 0.284 192 T C -0.666 174.180 174.700 0.242 0.000 0.995 192 T CA -0.571 61.646 62.100 0.194 0.000 1.060 192 T CB 0.972 69.929 68.868 0.148 0.000 0.967 192 T HN 0.215 nan 8.240 nan 0.000 0.476 193 V N 4.143 124.238 119.914 0.302 0.000 2.443 193 V HA 0.500 4.620 4.120 -0.001 0.000 0.293 193 V C -0.441 175.802 176.094 0.250 0.000 1.021 193 V CA -0.669 61.795 62.300 0.272 0.000 0.848 193 V CB 1.127 33.073 31.823 0.206 0.000 0.998 193 V HN 0.784 nan 8.190 nan 0.000 0.424 194 I N 4.677 125.356 120.570 0.183 0.000 2.509 194 I HA 0.539 4.708 4.170 -0.001 0.000 0.293 194 I C -0.102 175.891 176.117 -0.206 0.000 1.020 194 I CA -0.551 60.743 61.300 -0.011 0.000 1.088 194 I CB 2.070 39.990 38.000 -0.134 0.000 1.267 194 I HN 0.760 nan 8.210 nan 0.000 0.430 195 c N 2.685 120.956 118.600 -0.547 0.000 2.303 195 c HA 0.617 5.187 4.570 -0.001 0.000 0.326 195 c C -0.457 173.225 174.090 -0.680 0.000 1.285 195 c CA -0.915 54.746 56.329 -1.114 0.000 1.675 195 c CB -0.208 41.259 42.510 -1.739 0.000 2.289 195 c HN 0.734 nan 8.230 nan 0.000 0.512 196 N N 2.234 120.561 118.700 -0.622 0.000 2.439 196 N HA 0.551 5.290 4.740 -0.001 0.000 0.249 196 N C -0.720 174.591 175.510 -0.332 0.000 1.003 196 N CA -0.305 52.498 53.050 -0.413 0.000 0.942 196 N CB 1.566 39.843 38.487 -0.351 0.000 1.115 196 N HN 0.672 nan 8.380 nan 0.000 0.505 197 V N 1.074 120.829 119.914 -0.266 0.000 2.459 197 V HA 0.826 4.946 4.120 -0.001 0.000 0.295 197 V C -0.105 175.898 176.094 -0.151 0.000 1.029 197 V CA -0.869 61.300 62.300 -0.217 0.000 0.874 197 V CB 1.272 32.963 31.823 -0.221 0.000 0.985 197 V HN 0.739 nan 8.190 nan 0.000 0.438 198 A N 3.105 125.847 122.820 -0.130 0.000 2.356 198 A HA 0.693 5.013 4.320 -0.001 0.000 0.310 198 A C -0.698 176.851 177.584 -0.058 0.000 1.075 198 A CA -0.475 51.512 52.037 -0.083 0.000 0.746 198 A CB 0.962 19.917 19.000 -0.075 0.000 1.221 198 A HN 0.964 nan 8.150 nan 0.000 0.443 199 H N 4.579 123.563 119.070 -0.144 0.000 2.569 199 H HA 0.268 4.824 4.556 -0.001 0.000 0.247 199 H C -2.292 172.986 175.328 -0.083 0.000 1.346 199 H CA -1.708 54.252 56.048 -0.146 0.000 1.502 199 H CB 1.428 31.097 29.762 -0.155 0.000 1.512 199 H HN 0.366 nan 8.280 nan 0.000 0.502 200 P HA -0.202 nan 4.420 nan 0.000 0.216 200 P C 1.442 178.594 177.300 -0.247 0.000 1.154 200 P CA 2.138 65.111 63.100 -0.213 0.000 0.865 200 P CB 0.151 31.740 31.700 -0.186 0.000 0.789 201 A N -0.437 122.120 122.820 -0.437 0.000 2.024 201 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 201 A C 2.060 179.580 177.584 -0.108 0.000 1.164 201 A CA 2.201 54.069 52.037 -0.282 0.000 0.643 201 A CB -1.193 17.613 19.000 -0.324 0.000 0.806 201 A HN 0.383 nan 8.150 nan 0.000 0.451 202 S N -2.758 112.913 115.700 -0.048 0.000 2.629 202 S HA 0.257 4.727 4.470 -0.001 0.000 0.236 202 S C 0.439 175.078 174.600 0.065 0.000 1.010 202 S CA 0.246 58.516 58.200 0.117 0.000 0.981 202 S CB 0.177 63.566 63.200 0.315 0.000 0.919 202 S HN 0.348 nan 8.310 nan 0.000 0.514 203 K N 1.021 121.424 120.400 0.004 0.000 3.160 203 K HA -0.110 4.210 4.320 -0.001 0.000 0.280 203 K C -0.714 175.894 176.600 0.012 0.000 1.154 203 K CA 0.902 57.187 56.287 -0.003 0.000 0.822 203 K CB -2.842 29.658 32.500 0.000 0.000 1.239 203 K HN 0.571 nan 8.250 nan 0.000 0.489 204 T N 1.768 116.343 114.554 0.036 0.000 2.761 204 T HA 0.171 4.521 4.350 -0.001 0.000 0.296 204 T C 0.241 174.936 174.700 -0.007 0.000 0.934 204 T CA -0.131 61.984 62.100 0.026 0.000 1.091 204 T CB 1.082 69.980 68.868 0.050 0.000 0.896 204 T HN 0.017 nan 8.240 nan 0.000 0.515 205 E N 3.997 124.186 120.200 -0.018 0.000 2.593 205 E HA 0.288 4.637 4.350 -0.001 0.000 0.232 205 E C -0.768 175.811 176.600 -0.035 0.000 1.026 205 E CA -0.342 56.041 56.400 -0.027 0.000 0.772 205 E CB 0.896 30.588 29.700 -0.013 0.000 1.310 205 E HN 0.628 nan 8.360 nan 0.000 0.413 206 L N 1.435 122.619 121.223 -0.064 0.000 2.341 206 L HA 0.730 5.070 4.340 -0.001 0.000 0.267 206 L C -0.512 176.289 176.870 -0.115 0.000 1.009 206 L CA -1.063 53.732 54.840 -0.075 0.000 0.819 206 L CB 2.150 44.159 42.059 -0.083 0.000 1.323 206 L HN 0.263 nan 8.230 nan 0.000 0.425 207 I N 1.138 121.645 120.570 -0.105 0.000 2.509 207 I HA 0.637 4.807 4.170 -0.001 0.000 0.293 207 I C -1.163 174.877 176.117 -0.129 0.000 1.020 207 I CA -0.615 60.590 61.300 -0.158 0.000 1.088 207 I CB 1.845 39.763 38.000 -0.137 0.000 1.267 207 I HN 0.796 nan 8.210 nan 0.000 0.430 208 K N 6.429 126.729 120.400 -0.168 0.000 2.358 208 K HA 0.487 4.807 4.320 -0.001 0.000 0.260 208 K C -1.077 175.484 176.600 -0.065 0.000 0.956 208 K CA -0.470 55.752 56.287 -0.109 0.000 0.834 208 K CB 1.362 33.786 32.500 -0.127 0.000 1.102 208 K HN 0.709 nan 8.250 nan 0.000 0.431 209 R N 4.386 124.888 120.500 0.004 0.000 2.267 209 R HA 0.300 4.639 4.340 -0.001 0.000 0.319 209 R C -0.244 176.135 176.300 0.132 0.000 1.067 209 R CA -0.618 55.525 56.100 0.071 0.000 0.936 209 R CB 0.504 30.851 30.300 0.079 0.000 1.006 209 R HN 0.513 nan 8.270 nan 0.000 0.452 210 I N 3.795 124.493 120.570 0.212 0.000 2.312 210 I HA 0.205 4.375 4.170 -0.001 0.000 0.291 210 I C 0.344 176.763 176.117 0.504 0.000 1.031 210 I CA 0.003 61.478 61.300 0.291 0.000 1.293 210 I CB 0.858 39.011 38.000 0.254 0.000 1.403 210 I HN 0.599 nan 8.210 nan 0.000 0.484 211 E N 6.902 127.371 120.200 0.448 0.000 2.343 211 E HA 0.488 4.838 4.350 -0.001 0.000 0.270 211 E C -2.533 174.284 176.600 0.362 0.000 0.895 211 E CA -1.945 54.686 56.400 0.385 0.000 0.767 211 E CB 1.814 31.597 29.700 0.138 0.000 1.248 211 E HN 0.278 nan 8.360 nan 0.000 0.440 212 P HA -0.019 nan 4.420 nan 0.000 0.266 212 P C -0.187 177.161 177.300 0.080 0.000 1.195 212 P CA 0.086 63.200 63.100 0.024 0.000 0.768 212 P CB 0.548 32.058 31.700 -0.316 0.000 0.838 213 R N 0.000 120.574 120.500 0.124 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 213 R CA 0.000 56.150 56.100 0.083 0.000 0.921 213 R CB 0.000 30.350 30.300 0.083 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535