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 2xq8_1_C DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.191 177.300 -0.181 0.000 1.155 7 P CA 0.000 63.130 63.100 0.051 0.000 0.800 7 P CB 0.000 31.746 31.700 0.077 0.000 0.726 8 P HA 0.190 nan 4.420 nan 0.000 0.271 8 P C -2.312 174.487 177.300 -0.835 0.000 1.216 8 P CA -1.253 61.064 63.100 -1.306 0.000 0.776 8 P CB -0.242 30.983 31.700 -0.793 0.000 0.881 9 P HA 0.151 nan 4.420 nan 0.000 0.269 9 P C 0.208 177.332 177.300 -0.293 0.000 1.252 9 P CA 0.098 62.941 63.100 -0.429 0.000 0.780 9 P CB 0.140 31.661 31.700 -0.298 0.000 0.829 10 I N 2.632 123.087 120.570 -0.193 0.000 2.769 10 I HA 0.073 4.249 4.170 0.010 0.000 0.285 10 I C 1.192 177.248 176.117 -0.102 0.000 1.173 10 I CA 0.261 61.479 61.300 -0.136 0.000 1.389 10 I CB -0.115 37.828 38.000 -0.095 0.000 1.404 10 I HN 0.382 nan 8.210 nan 0.000 0.544 11 A N 5.712 128.474 122.820 -0.098 0.000 2.373 11 A HA 0.546 4.872 4.320 0.010 0.000 0.291 11 A C 0.299 177.853 177.584 -0.050 0.000 1.171 11 A CA -0.557 51.439 52.037 -0.068 0.000 0.922 11 A CB 0.906 19.862 19.000 -0.074 0.000 1.400 11 A HN 0.695 nan 8.150 nan 0.000 0.474 12 D N -1.095 119.284 120.400 -0.035 0.000 2.473 12 D HA 0.204 4.850 4.640 0.010 0.000 0.230 12 D C -0.151 176.134 176.300 -0.026 0.000 1.097 12 D CA 0.491 54.474 54.000 -0.028 0.000 0.861 12 D CB 0.792 41.580 40.800 -0.021 0.000 1.114 12 D HN 0.435 nan 8.370 nan 0.000 0.500 13 E N -0.013 120.172 120.200 -0.025 0.000 2.460 13 E HA 0.384 4.740 4.350 0.010 0.000 0.277 13 E C -2.644 173.942 176.600 -0.022 0.000 1.010 13 E CA -2.019 54.368 56.400 -0.021 0.000 0.838 13 E CB 0.790 30.482 29.700 -0.014 0.000 1.448 13 E HN -0.291 nan 8.360 nan 0.000 0.462 14 P HA -0.017 nan 4.420 nan 0.000 0.253 14 P C -0.276 177.022 177.300 -0.004 0.000 1.170 14 P CA 0.074 63.165 63.100 -0.015 0.000 0.806 14 P CB -0.191 31.502 31.700 -0.012 0.000 0.775 15 L N 4.326 125.545 121.223 -0.007 0.000 2.477 15 L HA 0.179 4.525 4.340 0.010 0.000 0.272 15 L C 0.131 177.030 176.870 0.048 0.000 1.157 15 L CA 0.836 55.688 54.840 0.020 0.000 0.889 15 L CB 0.088 42.146 42.059 -0.001 0.000 1.158 15 L HN 0.167 nan 8.230 nan 0.000 0.473 16 T N 5.028 119.625 114.554 0.071 0.000 2.817 16 T HA 0.446 4.802 4.350 0.010 0.000 0.293 16 T C -0.356 174.428 174.700 0.141 0.000 0.964 16 T CA -0.291 61.858 62.100 0.082 0.000 1.085 16 T CB 0.663 69.570 68.868 0.066 0.000 0.921 16 T HN 0.460 nan 8.240 nan 0.000 0.502 17 V N 6.023 126.013 119.914 0.126 0.000 2.435 17 V HA 0.399 4.525 4.120 0.010 0.000 0.290 17 V C 0.172 176.363 176.094 0.162 0.000 1.030 17 V CA -0.994 61.410 62.300 0.174 0.000 0.881 17 V CB 1.648 33.522 31.823 0.086 0.000 0.983 17 V HN 0.779 nan 8.190 nan 0.000 0.445 18 N N 3.088 121.913 118.700 0.208 0.000 2.469 18 N HA 0.380 5.127 4.740 0.010 0.000 0.253 18 N C -0.066 175.560 175.510 0.192 0.000 0.970 18 N CA -0.196 52.958 53.050 0.172 0.000 0.940 18 N CB 2.094 40.670 38.487 0.148 0.000 1.128 18 N HN 0.843 nan 8.380 nan 0.000 0.503 19 T N -0.918 113.751 114.554 0.190 0.000 2.944 19 T HA 0.866 5.222 4.350 0.010 0.000 0.284 19 T C 0.463 175.324 174.700 0.267 0.000 1.010 19 T CA -0.875 61.362 62.100 0.228 0.000 1.025 19 T CB 2.203 71.217 68.868 0.245 0.000 1.079 19 T HN 0.401 nan 8.240 nan 0.000 0.516 20 G N -0.039 108.918 108.800 0.262 0.000 2.632 20 G HA2 0.578 4.544 3.960 0.010 0.000 0.292 20 G HA3 0.578 4.544 3.960 0.010 0.000 0.292 20 G C -1.821 173.197 174.900 0.196 0.000 1.465 20 G CA -0.950 44.316 45.100 0.278 0.000 0.824 20 G HN 0.894 nan 8.290 nan 0.000 0.509 21 I N 0.910 121.608 120.570 0.213 0.000 2.529 21 I HA 0.213 4.389 4.170 0.010 0.000 0.284 21 I C -1.566 174.835 176.117 0.475 0.000 1.088 21 I CA -0.633 60.840 61.300 0.288 0.000 1.062 21 I CB 2.462 40.518 38.000 0.094 0.000 1.218 21 I HN 0.565 nan 8.210 nan 0.000 0.442 22 Y N 7.417 127.928 120.300 0.352 0.000 2.804 22 Y HA 0.448 5.004 4.550 0.010 0.000 0.330 22 Y C 0.105 176.081 175.900 0.126 0.000 1.092 22 Y CA -0.603 57.671 58.100 0.290 0.000 1.315 22 Y CB 0.500 39.157 38.460 0.328 0.000 1.188 22 Y HN 0.399 nan 8.280 nan 0.000 0.512 23 L N 7.078 128.281 121.223 -0.033 0.000 2.737 23 L HA -0.144 4.203 4.340 0.010 0.000 0.275 23 L C 0.951 177.681 176.870 -0.234 0.000 1.179 23 L CA 0.704 55.435 54.840 -0.181 0.000 0.970 23 L CB 0.098 41.974 42.059 -0.305 0.000 1.268 23 L HN 0.748 nan 8.230 nan 0.000 0.485 24 I N 0.799 121.271 120.570 -0.162 0.000 2.731 24 I HA 0.071 4.247 4.170 0.010 0.000 0.260 24 I C 0.763 176.838 176.117 -0.070 0.000 1.138 24 I CA 0.805 62.035 61.300 -0.117 0.000 1.461 24 I CB 0.183 38.059 38.000 -0.208 0.000 1.128 24 I HN 0.566 nan 8.210 nan 0.000 0.438 25 E N -0.066 120.110 120.200 -0.041 0.000 2.308 25 E HA 0.401 4.757 4.350 0.010 0.000 0.275 25 E C -1.743 174.946 176.600 0.148 0.000 0.890 25 E CA -0.390 56.065 56.400 0.091 0.000 0.754 25 E CB 2.661 32.442 29.700 0.135 0.000 1.207 25 E HN -0.048 nan 8.360 nan 0.000 0.426 26 C N 3.381 122.799 119.300 0.195 0.000 2.498 26 C HA 0.861 5.327 4.460 0.010 0.000 0.316 26 C C -1.148 173.996 174.990 0.256 0.000 1.209 26 C CA -0.551 58.538 59.018 0.118 0.000 1.518 26 C CB -0.236 27.497 27.740 -0.011 0.000 2.147 26 C HN 0.755 nan 8.230 nan 0.000 0.483 27 Y N -0.713 119.600 120.300 0.022 0.000 2.774 27 Y HA 0.569 5.125 4.550 0.010 0.000 0.346 27 Y C 0.325 176.230 175.900 0.008 0.000 1.222 27 Y CA -0.719 57.364 58.100 -0.029 0.000 1.088 27 Y CB 0.263 38.698 38.460 -0.042 0.000 1.354 27 Y HN 0.453 nan 8.280 nan 0.000 0.455 28 S N 0.440 116.234 115.700 0.158 0.000 3.614 28 S HA -0.224 4.252 4.470 0.010 0.000 0.360 28 S C -0.369 174.265 174.600 0.056 0.000 1.023 28 S CA 0.716 58.979 58.200 0.105 0.000 1.114 28 S CB -1.154 62.142 63.200 0.159 0.000 0.907 28 S HN 0.733 nan 8.310 nan 0.000 0.470 29 L N 1.978 123.232 121.223 0.052 0.000 2.477 29 L HA 0.195 4.541 4.340 0.010 0.000 0.272 29 L C 0.288 177.235 176.870 0.128 0.000 1.157 29 L CA 0.390 55.260 54.840 0.050 0.000 0.889 29 L CB 0.421 42.395 42.059 -0.142 0.000 1.158 29 L HN 0.187 nan 8.230 nan 0.000 0.473 30 D N 3.713 124.191 120.400 0.130 0.000 2.460 30 D HA 0.079 4.725 4.640 0.010 0.000 0.232 30 D C 0.171 176.582 176.300 0.184 0.000 1.079 30 D CA -0.391 53.693 54.000 0.140 0.000 0.864 30 D CB 1.302 42.159 40.800 0.095 0.000 1.048 30 D HN 0.662 nan 8.370 nan 0.000 0.523 31 D N 2.018 122.566 120.400 0.247 0.000 2.123 31 D HA -0.163 4.483 4.640 0.010 0.000 0.196 31 D C 1.922 178.358 176.300 0.228 0.000 0.992 31 D CA 1.016 55.226 54.000 0.351 0.000 0.833 31 D CB 0.470 41.489 40.800 0.366 0.000 0.954 31 D HN 0.254 nan 8.370 nan 0.000 0.455 32 K N 0.209 120.657 120.400 0.081 0.000 2.026 32 K HA -0.028 4.298 4.320 0.010 0.000 0.208 32 K C 1.981 178.621 176.600 0.067 0.000 1.048 32 K CA 1.197 57.493 56.287 0.014 0.000 0.929 32 K CB -0.276 32.218 32.500 -0.010 0.000 0.713 32 K HN 0.134 nan 8.250 nan 0.000 0.439 33 A N 0.723 123.593 122.820 0.084 0.000 2.123 33 A HA -0.042 4.284 4.320 0.010 0.000 0.214 33 A C -0.046 177.599 177.584 0.101 0.000 1.152 33 A CA 0.390 52.472 52.037 0.075 0.000 0.728 33 A CB -0.076 18.957 19.000 0.056 0.000 0.814 33 A HN 0.448 nan 8.150 nan 0.000 0.464 34 E N 0.465 120.754 120.200 0.148 0.000 2.246 34 E HA -0.164 4.192 4.350 0.010 0.000 0.211 34 E C -0.111 176.562 176.600 0.123 0.000 1.278 34 E CA 0.642 57.137 56.400 0.159 0.000 0.694 34 E CB -2.480 27.319 29.700 0.165 0.000 1.166 34 E HN 0.805 nan 8.360 nan 0.000 0.370 35 T N -1.982 112.646 114.554 0.122 0.000 2.864 35 T HA 0.810 5.166 4.350 0.010 0.000 0.299 35 T C -0.504 174.301 174.700 0.175 0.000 1.166 35 T CA -0.885 61.273 62.100 0.097 0.000 1.007 35 T CB 2.110 70.983 68.868 0.008 0.000 1.219 35 T HN 0.344 nan 8.240 nan 0.000 0.506 36 F N -1.379 118.499 119.950 -0.121 0.000 2.754 36 F HA 0.888 5.421 4.527 0.010 0.000 0.320 36 F C -1.609 174.039 175.800 -0.253 0.000 1.156 36 F CA -1.487 56.396 58.000 -0.195 0.000 0.950 36 F CB 1.383 40.233 39.000 -0.250 0.000 1.388 36 F HN 0.677 nan 8.300 nan 0.000 0.485 37 K N 1.541 121.664 120.400 -0.461 0.000 2.376 37 K HA 0.699 5.025 4.320 0.010 0.000 0.257 37 K C -1.810 174.253 176.600 -0.894 0.000 0.939 37 K CA -1.030 54.790 56.287 -0.779 0.000 0.809 37 K CB 2.554 34.514 32.500 -0.900 0.000 1.121 37 K HN 0.656 nan 8.250 nan 0.000 0.425 38 V N 2.548 122.134 119.914 -0.546 0.000 2.735 38 V HA 0.489 4.615 4.120 0.010 0.000 0.310 38 V C -1.673 174.317 176.094 -0.172 0.000 1.061 38 V CA -0.649 61.490 62.300 -0.267 0.000 0.913 38 V CB 2.043 33.832 31.823 -0.058 0.000 1.005 38 V HN 0.832 nan 8.190 nan 0.000 0.428 39 N N 4.563 123.201 118.700 -0.104 0.000 2.442 39 N HA 0.851 5.598 4.740 0.010 0.000 0.274 39 N C -0.790 174.482 175.510 -0.396 0.000 1.002 39 N CA 0.370 53.275 53.050 -0.242 0.000 0.910 39 N CB 1.882 40.350 38.487 -0.032 0.000 1.244 39 N HN 1.095 nan 8.380 nan 0.000 0.492 40 A N 1.964 124.320 122.820 -0.774 0.000 2.583 40 A HA 0.674 5.000 4.320 0.010 0.000 0.289 40 A C -1.506 175.862 177.584 -0.361 0.000 1.151 40 A CA -0.581 51.144 52.037 -0.519 0.000 0.695 40 A CB 0.561 19.399 19.000 -0.269 0.000 1.290 40 A HN 0.422 nan 8.150 nan 0.000 0.419 41 F N -0.038 119.943 119.950 0.051 0.000 2.399 41 F HA 0.555 5.088 4.527 0.010 0.000 0.342 41 F C 0.107 176.110 175.800 0.338 0.000 1.106 41 F CA -0.726 57.369 58.000 0.158 0.000 1.196 41 F CB 1.504 40.604 39.000 0.166 0.000 1.163 41 F HN 0.316 nan 8.300 nan 0.000 0.547 42 L N 3.132 124.701 121.223 0.577 0.000 2.342 42 L HA 0.470 4.816 4.340 0.010 0.000 0.276 42 L C -0.692 176.351 176.870 0.288 0.000 0.997 42 L CA -0.237 54.880 54.840 0.462 0.000 0.838 42 L CB 0.996 43.340 42.059 0.476 0.000 1.224 42 L HN 0.448 nan 8.230 nan 0.000 0.416 43 S N 6.302 122.153 115.700 0.252 0.000 2.429 43 S HA 0.768 5.244 4.470 0.010 0.000 0.302 43 S C -0.376 174.387 174.600 0.271 0.000 1.115 43 S CA -0.575 57.741 58.200 0.193 0.000 1.095 43 S CB 0.864 64.147 63.200 0.138 0.000 0.987 43 S HN 0.526 nan 8.310 nan 0.000 0.474 44 L N 2.366 123.812 121.223 0.372 0.000 2.323 44 L HA 0.861 5.207 4.340 0.010 0.000 0.265 44 L C -0.114 176.990 176.870 0.390 0.000 1.012 44 L CA -0.649 54.434 54.840 0.405 0.000 0.820 44 L CB 2.188 44.524 42.059 0.461 0.000 1.334 44 L HN 0.809 nan 8.230 nan 0.000 0.427 45 S N 0.291 116.242 115.700 0.418 0.000 2.543 45 S HA 0.730 5.206 4.470 0.010 0.000 0.274 45 S C -1.937 172.932 174.600 0.448 0.000 1.149 45 S CA -0.814 57.562 58.200 0.293 0.000 0.866 45 S CB 1.447 64.702 63.200 0.091 0.000 1.111 45 S HN 0.769 nan 8.310 nan 0.000 0.457 46 W N 1.344 122.689 121.300 0.075 0.000 3.275 46 W HA 0.652 5.318 4.660 0.010 0.000 0.306 46 W C -1.564 174.985 176.519 0.050 0.000 1.259 46 W CA -0.971 56.419 57.345 0.075 0.000 1.194 46 W CB 0.710 30.248 29.460 0.130 0.000 1.375 46 W HN 0.891 nan 8.180 nan 0.000 0.564 47 K N 2.076 122.557 120.400 0.135 0.000 2.284 47 K HA 0.238 4.564 4.320 0.010 0.000 0.287 47 K C -0.796 175.869 176.600 0.110 0.000 1.081 47 K CA -0.226 56.068 56.287 0.011 0.000 0.910 47 K CB 1.407 33.911 32.500 0.007 0.000 1.088 47 K HN 0.455 nan 8.250 nan 0.000 0.478 48 D N 4.873 125.274 120.400 0.003 0.000 2.590 48 D HA 0.091 4.737 4.640 0.010 0.000 0.280 48 D C 1.014 177.298 176.300 -0.027 0.000 1.197 48 D CA -0.673 53.375 54.000 0.079 0.000 0.967 48 D CB 0.470 41.376 40.800 0.177 0.000 0.987 48 D HN 0.695 nan 8.370 nan 0.000 0.508 49 R N 1.085 121.569 120.500 -0.027 0.000 2.244 49 R HA -0.182 4.164 4.340 0.010 0.000 0.252 49 R C 1.732 178.010 176.300 -0.037 0.000 1.177 49 R CA 0.688 56.764 56.100 -0.041 0.000 1.004 49 R CB -0.345 29.940 30.300 -0.025 0.000 0.873 49 R HN 0.151 nan 8.270 nan 0.000 0.469 50 R N 1.792 122.274 120.500 -0.030 0.000 2.285 50 R HA -0.023 4.324 4.340 0.010 0.000 0.213 50 R C 1.024 177.313 176.300 -0.018 0.000 1.068 50 R CA 0.955 57.042 56.100 -0.022 0.000 1.004 50 R CB 0.007 30.291 30.300 -0.026 0.000 0.873 50 R HN 0.508 nan 8.270 nan 0.000 0.467 51 L N -3.372 117.824 121.223 -0.045 0.000 3.393 51 L HA 0.604 4.950 4.340 0.010 0.000 0.319 51 L C -0.127 176.675 176.870 -0.114 0.000 1.309 51 L CA -0.846 53.970 54.840 -0.040 0.000 0.962 51 L CB 0.731 42.743 42.059 -0.078 0.000 1.391 51 L HN -0.168 nan 8.230 nan 0.000 0.607 52 A N 1.443 124.204 122.820 -0.097 0.000 2.406 52 A HA 0.561 4.887 4.320 0.010 0.000 0.243 52 A C -0.054 177.583 177.584 0.089 0.000 1.082 52 A CA 0.211 52.175 52.037 -0.123 0.000 0.786 52 A CB 0.135 19.108 19.000 -0.046 0.000 1.029 52 A HN 0.674 nan 8.150 nan 0.000 0.495 53 F N -0.261 119.706 119.950 0.029 0.000 2.806 53 F HA 0.341 4.874 4.527 0.010 0.000 0.394 53 F C -0.522 175.290 175.800 0.019 0.000 1.352 53 F CA -1.854 56.166 58.000 0.032 0.000 1.122 53 F CB -1.649 37.383 39.000 0.053 0.000 2.253 53 F HN 0.738 nan 8.300 nan 0.000 0.553 54 D N 1.201 121.755 120.400 0.258 0.000 3.060 54 D HA -0.216 4.430 4.640 0.010 0.000 0.209 54 D C -1.771 174.505 176.300 -0.040 0.000 1.232 54 D CA 0.664 54.714 54.000 0.083 0.000 0.841 54 D CB -0.603 40.222 40.800 0.042 0.000 0.863 54 D HN 0.359 nan 8.370 nan 0.000 0.389 55 P HA -0.291 nan 4.420 nan 0.000 0.214 55 P C 1.625 178.855 177.300 -0.117 0.000 1.169 55 P CA 1.221 64.257 63.100 -0.107 0.000 0.908 55 P CB 0.102 31.801 31.700 -0.002 0.000 0.791 56 V N 1.365 121.245 119.914 -0.057 0.000 2.237 56 V HA -0.214 3.913 4.120 0.010 0.000 0.245 56 V C 2.793 178.852 176.094 -0.058 0.000 1.046 56 V CA 1.949 64.219 62.300 -0.049 0.000 1.007 56 V CB -1.326 30.482 31.823 -0.025 0.000 0.638 56 V HN 0.018 nan 8.190 nan 0.000 0.445 57 R N 1.351 121.823 120.500 -0.047 0.000 2.185 57 R HA -0.098 4.248 4.340 0.010 0.000 0.247 57 R C 1.028 177.292 176.300 -0.061 0.000 1.159 57 R CA 1.508 57.584 56.100 -0.041 0.000 0.988 57 R CB -0.691 29.597 30.300 -0.020 0.000 0.871 57 R HN 0.738 nan 8.270 nan 0.000 0.458 58 S N -3.006 112.632 115.700 -0.105 0.000 2.636 58 S HA 0.518 4.994 4.470 0.010 0.000 0.268 58 S C 0.495 174.980 174.600 -0.192 0.000 1.159 58 S CA -0.280 57.844 58.200 -0.126 0.000 0.815 58 S CB 1.588 64.722 63.200 -0.111 0.000 1.130 58 S HN 0.332 nan 8.310 nan 0.000 0.471 59 G N 0.630 109.327 108.800 -0.171 0.000 2.616 59 G HA2 -0.093 3.873 3.960 0.010 0.000 0.361 59 G HA3 -0.093 3.873 3.960 0.010 0.000 0.361 59 G C 0.502 175.285 174.900 -0.196 0.000 1.361 59 G CA 2.102 47.087 45.100 -0.192 0.000 0.969 59 G HN 2.211 nan 8.290 nan 0.000 0.528 60 V N -3.375 116.402 119.914 -0.229 0.000 3.139 60 V HA 0.777 4.903 4.120 0.010 0.000 0.310 60 V C 1.746 177.743 176.094 -0.160 0.000 1.260 60 V CA 0.567 62.772 62.300 -0.158 0.000 1.064 60 V CB 1.239 33.006 31.823 -0.093 0.000 1.160 60 V HN 1.101 nan 8.190 nan 0.000 0.470 61 R N -0.293 120.172 120.500 -0.058 0.000 2.136 61 R HA -0.086 4.260 4.340 0.010 0.000 0.242 61 R C 0.126 176.506 176.300 0.133 0.000 1.131 61 R CA 2.533 58.644 56.100 0.019 0.000 0.937 61 R CB -0.246 30.067 30.300 0.021 0.000 0.863 61 R HN 0.688 nan 8.270 nan 0.000 0.435 62 V N 0.516 120.506 119.914 0.126 0.000 2.735 62 V HA 0.256 4.382 4.120 0.010 0.000 0.310 62 V C -1.061 175.149 176.094 0.194 0.000 1.061 62 V CA -0.997 61.447 62.300 0.241 0.000 0.913 62 V CB 1.786 33.678 31.823 0.115 0.000 1.005 62 V HN 0.170 nan 8.190 nan 0.000 0.428 63 K N 1.886 122.495 120.400 0.347 0.000 2.274 63 K HA 0.567 4.893 4.320 0.010 0.000 0.262 63 K C -0.390 176.200 176.600 -0.016 0.000 0.961 63 K CA 0.015 56.398 56.287 0.161 0.000 0.833 63 K CB 1.616 34.328 32.500 0.354 0.000 1.102 63 K HN 0.707 nan 8.250 nan 0.000 0.436 64 T N 4.327 118.806 114.554 -0.125 0.000 2.817 64 T HA 0.345 4.701 4.350 0.010 0.000 0.293 64 T C -0.965 173.590 174.700 -0.241 0.000 0.964 64 T CA 0.138 62.180 62.100 -0.095 0.000 1.085 64 T CB 0.024 68.859 68.868 -0.054 0.000 0.921 64 T HN 0.400 nan 8.240 nan 0.000 0.502 65 Y N 1.017 121.352 120.300 0.058 0.000 2.598 65 Y HA 0.528 5.084 4.550 0.010 0.000 0.340 65 Y C 0.458 176.398 175.900 0.068 0.000 1.038 65 Y CA -1.240 56.900 58.100 0.066 0.000 1.100 65 Y CB 1.429 39.934 38.460 0.077 0.000 1.281 65 Y HN 0.466 nan 8.280 nan 0.000 0.488 66 E N 1.899 122.256 120.200 0.261 0.000 2.283 66 E HA 0.285 4.641 4.350 0.010 0.000 0.271 66 E C -1.924 174.785 176.600 0.182 0.000 1.031 66 E CA -2.146 54.360 56.400 0.176 0.000 0.868 66 E CB 1.001 30.777 29.700 0.128 0.000 1.094 66 E HN 0.220 nan 8.360 nan 0.000 0.401 67 P HA -0.219 nan 4.420 nan 0.000 0.216 67 P C 0.487 177.832 177.300 0.076 0.000 1.150 67 P CA 1.298 64.474 63.100 0.126 0.000 0.843 67 P CB 0.192 31.963 31.700 0.119 0.000 0.787 68 E N -0.057 120.188 120.200 0.075 0.000 2.110 68 E HA -0.158 4.198 4.350 0.010 0.000 0.193 68 E C 1.995 178.632 176.600 0.062 0.000 0.988 68 E CA 1.486 57.920 56.400 0.056 0.000 0.804 68 E CB -1.355 28.380 29.700 0.057 0.000 0.745 68 E HN 0.183 nan 8.360 nan 0.000 0.458 69 A N 2.439 125.311 122.820 0.087 0.000 1.834 69 A HA -0.088 4.238 4.320 0.010 0.000 0.216 69 A C 1.469 179.052 177.584 -0.002 0.000 1.203 69 A CA 0.941 53.020 52.037 0.069 0.000 0.621 69 A CB -0.542 18.556 19.000 0.163 0.000 0.841 69 A HN 0.148 nan 8.150 nan 0.000 0.446 70 I N -2.282 118.260 120.570 -0.046 0.000 2.882 70 I HA 0.077 4.253 4.170 0.010 0.000 0.286 70 I C 0.191 176.387 176.117 0.131 0.000 1.139 70 I CA -1.275 60.015 61.300 -0.017 0.000 1.379 70 I CB -0.266 37.726 38.000 -0.013 0.000 1.410 70 I HN 0.604 nan 8.210 nan 0.000 0.594 71 W N 6.396 127.716 121.300 0.033 0.000 2.311 71 W HA 0.467 5.133 4.660 0.010 0.000 0.310 71 W C -0.739 175.794 176.519 0.025 0.000 1.274 71 W CA -0.319 57.034 57.345 0.013 0.000 1.215 71 W CB 0.480 29.935 29.460 -0.008 0.000 1.227 71 W HN 0.202 nan 8.180 nan 0.000 0.523 72 I N 7.771 127.752 120.570 -0.981 0.000 2.569 72 I HA 0.410 4.586 4.170 0.010 0.000 0.296 72 I C -2.272 172.763 176.117 -1.803 0.000 1.028 72 I CA -2.682 57.878 61.300 -1.233 0.000 1.082 72 I CB 1.275 38.899 38.000 -0.627 0.000 1.264 72 I HN 0.298 nan 8.210 nan 0.000 0.429 73 P HA 0.321 nan 4.420 nan 0.000 0.285 73 P C -0.813 176.096 177.300 -0.653 0.000 1.259 73 P CA -0.414 61.981 63.100 -1.175 0.000 0.794 73 P CB 0.627 31.810 31.700 -0.862 0.000 0.940 74 E N 2.312 122.264 120.200 -0.413 0.000 2.029 74 E HA 0.169 4.525 4.350 0.010 0.000 0.276 74 E C -0.245 176.260 176.600 -0.159 0.000 1.163 74 E CA -0.177 56.072 56.400 -0.252 0.000 0.909 74 E CB 0.089 29.688 29.700 -0.169 0.000 1.046 74 E HN 0.275 nan 8.360 nan 0.000 0.406 75 I N 4.721 125.211 120.570 -0.133 0.000 2.310 75 I HA 0.175 4.351 4.170 0.010 0.000 0.287 75 I C 0.277 176.421 176.117 0.045 0.000 1.073 75 I CA -0.300 60.980 61.300 -0.032 0.000 1.216 75 I CB 0.231 38.230 38.000 -0.002 0.000 1.415 75 I HN 0.309 nan 8.210 nan 0.000 0.480 76 R N 4.583 125.116 120.500 0.056 0.000 2.404 76 R HA 0.503 4.849 4.340 0.010 0.000 0.291 76 R C -0.731 175.704 176.300 0.224 0.000 1.025 76 R CA -0.643 55.515 56.100 0.096 0.000 0.991 76 R CB 1.177 31.500 30.300 0.037 0.000 1.053 76 R HN 0.108 nan 8.270 nan 0.000 0.479 77 F N 0.919 120.826 119.950 -0.071 0.000 2.389 77 F HA 0.096 4.629 4.527 0.010 0.000 0.337 77 F C 1.409 177.217 175.800 0.014 0.000 1.112 77 F CA -0.826 57.150 58.000 -0.040 0.000 1.192 77 F CB 1.192 40.126 39.000 -0.109 0.000 1.185 77 F HN 0.231 nan 8.300 nan 0.000 0.552 78 V N 1.499 121.539 119.914 0.210 0.000 2.500 78 V HA -0.147 3.979 4.120 0.010 0.000 0.243 78 V C 0.517 176.711 176.094 0.167 0.000 1.039 78 V CA 1.156 63.560 62.300 0.172 0.000 1.053 78 V CB -0.610 31.330 31.823 0.195 0.000 0.695 78 V HN 0.768 nan 8.190 nan 0.000 0.463 79 N N 0.798 119.617 118.700 0.198 0.000 3.105 79 N HA 0.414 5.160 4.740 0.010 0.000 0.256 79 N C -1.126 174.428 175.510 0.073 0.000 1.174 79 N CA -0.120 53.005 53.050 0.125 0.000 1.030 79 N CB 0.998 39.555 38.487 0.118 0.000 1.305 79 N HN 0.125 nan 8.380 nan 0.000 0.509 80 V N 1.031 120.981 119.914 0.060 0.000 2.686 80 V HA 0.182 4.308 4.120 0.010 0.000 0.306 80 V C 0.984 177.076 176.094 -0.004 0.000 1.065 80 V CA -0.814 61.497 62.300 0.018 0.000 0.894 80 V CB 1.835 33.671 31.823 0.022 0.000 1.004 80 V HN 0.453 nan 8.190 nan 0.000 0.424 81 E N 3.085 123.271 120.200 -0.023 0.000 2.045 81 E HA -0.216 4.140 4.350 0.010 0.000 0.212 81 E C 0.187 176.775 176.600 -0.020 0.000 1.039 81 E CA 1.998 58.386 56.400 -0.021 0.000 0.860 81 E CB 0.094 29.776 29.700 -0.030 0.000 0.776 81 E HN 0.858 nan 8.360 nan 0.000 0.467 82 N N -1.035 117.648 118.700 -0.030 0.000 2.653 82 N HA 0.462 5.208 4.740 0.010 0.000 0.294 82 N C -1.106 174.378 175.510 -0.044 0.000 1.305 82 N CA -0.276 52.756 53.050 -0.030 0.000 0.827 82 N CB 0.846 39.317 38.487 -0.026 0.000 1.415 82 N HN 0.142 nan 8.380 nan 0.000 0.546 83 A N 0.646 123.441 122.820 -0.042 0.000 2.573 83 A HA -0.026 4.300 4.320 0.010 0.000 0.250 83 A C 0.114 177.646 177.584 -0.087 0.000 1.049 83 A CA 0.132 52.133 52.037 -0.060 0.000 0.767 83 A CB -0.563 18.410 19.000 -0.045 0.000 0.965 83 A HN 0.597 nan 8.150 nan 0.000 0.514 84 R N 2.974 123.380 120.500 -0.158 0.000 2.504 84 R HA 0.013 4.359 4.340 0.010 0.000 0.291 84 R C -0.504 175.731 176.300 -0.108 0.000 0.974 84 R CA -0.068 55.898 56.100 -0.224 0.000 1.077 84 R CB 0.375 30.347 30.300 -0.547 0.000 0.926 84 R HN 0.627 nan 8.270 nan 0.000 0.407 85 D N 2.813 123.196 120.400 -0.027 0.000 2.631 85 D HA 0.169 4.815 4.640 0.010 0.000 0.227 85 D C -0.743 175.596 176.300 0.065 0.000 1.146 85 D CA -0.233 53.775 54.000 0.014 0.000 1.009 85 D CB 0.270 41.079 40.800 0.015 0.000 1.057 85 D HN 0.618 nan 8.370 nan 0.000 0.509 86 A N 2.648 125.512 122.820 0.072 0.000 2.289 86 A HA 0.433 4.759 4.320 0.010 0.000 0.298 86 A C -0.238 177.401 177.584 0.092 0.000 1.208 86 A CA -0.620 51.495 52.037 0.131 0.000 0.845 86 A CB 0.751 19.848 19.000 0.161 0.000 1.125 86 A HN 0.294 nan 8.150 nan 0.000 0.517 87 D N 1.099 121.552 120.400 0.088 0.000 2.198 87 D HA 0.495 5.141 4.640 0.010 0.000 0.247 87 D C -0.222 176.120 176.300 0.070 0.000 1.010 87 D CA -0.149 53.890 54.000 0.066 0.000 0.880 87 D CB 1.825 42.653 40.800 0.048 0.000 1.209 87 D HN 0.208 nan 8.370 nan 0.000 0.451 88 V N 1.778 121.723 119.914 0.051 0.000 2.644 88 V HA 0.158 4.284 4.120 0.010 0.000 0.295 88 V C 1.132 177.209 176.094 -0.028 0.000 1.053 88 V CA -0.405 61.897 62.300 0.002 0.000 0.987 88 V CB 1.837 33.682 31.823 0.036 0.000 1.006 88 V HN 0.402 nan 8.190 nan 0.000 0.472 89 V N 1.868 121.717 119.914 -0.108 0.000 2.490 89 V HA 0.230 4.356 4.120 0.010 0.000 0.238 89 V C 0.144 176.177 176.094 -0.102 0.000 1.056 89 V CA 1.142 63.385 62.300 -0.095 0.000 1.075 89 V CB 0.452 32.184 31.823 -0.151 0.000 0.746 89 V HN 1.025 nan 8.190 nan 0.000 0.479 90 D N -1.921 118.389 120.400 -0.150 0.000 2.706 90 D HA 0.426 5.072 4.640 0.010 0.000 0.225 90 D C -1.539 174.721 176.300 -0.066 0.000 1.241 90 D CA -0.296 53.652 54.000 -0.086 0.000 0.784 90 D CB 1.552 42.299 40.800 -0.088 0.000 1.521 90 D HN 0.097 nan 8.370 nan 0.000 0.461 91 I N 1.602 122.186 120.570 0.024 0.000 2.466 91 I HA 0.454 4.630 4.170 0.010 0.000 0.289 91 I C -0.654 175.513 176.117 0.084 0.000 1.026 91 I CA -0.633 60.722 61.300 0.092 0.000 1.078 91 I CB 2.111 40.233 38.000 0.204 0.000 1.249 91 I HN 0.144 nan 8.210 nan 0.000 0.429 92 S N 4.768 120.497 115.700 0.048 0.000 2.707 92 S HA 0.440 4.916 4.470 0.010 0.000 0.303 92 S C -0.480 174.123 174.600 0.005 0.000 1.132 92 S CA -0.510 57.712 58.200 0.038 0.000 1.046 92 S CB 1.955 65.159 63.200 0.006 0.000 1.004 92 S HN 0.263 nan 8.310 nan 0.000 0.483 93 V N 3.192 123.135 119.914 0.048 0.000 2.432 93 V HA 0.399 4.525 4.120 0.010 0.000 0.275 93 V C 0.814 176.802 176.094 -0.177 0.000 1.043 93 V CA -0.325 61.920 62.300 -0.092 0.000 0.925 93 V CB 1.596 33.392 31.823 -0.045 0.000 0.985 93 V HN 0.853 nan 8.190 nan 0.000 0.466 94 S N 5.868 121.439 115.700 -0.215 0.000 2.608 94 S HA 0.246 4.722 4.470 0.010 0.000 0.261 94 S C -1.438 172.908 174.600 -0.422 0.000 1.314 94 S CA -0.876 57.222 58.200 -0.170 0.000 0.992 94 S CB 1.082 64.214 63.200 -0.114 0.000 0.935 94 S HN 0.635 nan 8.310 nan 0.000 0.564 95 P HA 0.000 nan 4.420 nan 0.000 0.220 95 P C 0.306 177.518 177.300 -0.148 0.000 1.152 95 P CA 0.698 63.725 63.100 -0.122 0.000 0.812 95 P CB -0.173 31.746 31.700 0.364 0.000 0.792 96 D N -0.619 119.722 120.400 -0.097 0.000 2.368 96 D HA 0.045 4.691 4.640 0.010 0.000 0.250 96 D C 1.270 177.494 176.300 -0.127 0.000 1.142 96 D CA 0.490 54.444 54.000 -0.077 0.000 0.925 96 D CB -1.547 39.226 40.800 -0.046 0.000 0.896 96 D HN 0.190 nan 8.370 nan 0.000 0.525 97 G N -0.691 107.973 108.800 -0.226 0.000 2.179 97 G HA2 -0.290 3.676 3.960 0.010 0.000 0.257 97 G HA3 -0.290 3.676 3.960 0.010 0.000 0.257 97 G C 0.290 175.043 174.900 -0.244 0.000 1.010 97 G CA 0.446 45.403 45.100 -0.240 0.000 0.736 97 G HN 0.509 nan 8.290 nan 0.000 0.513 98 T N 0.601 115.009 114.554 -0.244 0.000 2.749 98 T HA 0.480 4.836 4.350 0.010 0.000 0.295 98 T C 0.612 175.102 174.700 -0.349 0.000 0.936 98 T CA -0.156 61.790 62.100 -0.256 0.000 1.060 98 T CB 1.193 69.969 68.868 -0.153 0.000 0.904 98 T HN 0.401 nan 8.240 nan 0.000 0.500 99 V N 5.958 125.519 119.914 -0.587 0.000 2.481 99 V HA 0.398 4.524 4.120 0.010 0.000 0.286 99 V C 0.084 175.885 176.094 -0.489 0.000 1.042 99 V CA -0.798 61.090 62.300 -0.687 0.000 0.928 99 V CB 1.632 32.642 31.823 -1.355 0.000 0.986 99 V HN 0.687 nan 8.190 nan 0.000 0.462 100 Q N 3.643 123.302 119.800 -0.235 0.000 2.394 100 Q HA 0.382 4.728 4.340 0.010 0.000 0.259 100 Q C -1.424 174.599 176.000 0.038 0.000 1.021 100 Q CA -0.388 55.369 55.803 -0.076 0.000 0.805 100 Q CB 2.281 30.986 28.738 -0.056 0.000 1.226 100 Q HN 0.790 nan 8.270 nan 0.000 0.476 101 Y N 3.001 123.296 120.300 -0.009 0.000 2.409 101 Y HA 0.613 5.170 4.550 0.010 0.000 0.339 101 Y C -1.564 174.364 175.900 0.045 0.000 1.033 101 Y CA -1.103 57.038 58.100 0.068 0.000 1.094 101 Y CB 1.156 39.749 38.460 0.222 0.000 1.210 101 Y HN 0.546 nan 8.280 nan 0.000 0.456 102 L N 6.235 127.060 121.223 -0.664 0.000 2.505 102 L HA 0.427 4.773 4.340 0.010 0.000 0.266 102 L C -1.336 175.137 176.870 -0.661 0.000 0.954 102 L CA -0.243 54.260 54.840 -0.562 0.000 0.852 102 L CB 1.823 43.630 42.059 -0.421 0.000 1.282 102 L HN 0.835 nan 8.230 nan 0.000 0.403 103 E N 3.558 123.530 120.200 -0.380 0.000 2.370 103 E HA 0.649 5.005 4.350 0.010 0.000 0.259 103 E C -0.953 175.784 176.600 0.227 0.000 0.947 103 E CA -1.173 55.176 56.400 -0.084 0.000 0.809 103 E CB 1.880 31.610 29.700 0.049 0.000 1.300 103 E HN 0.388 nan 8.360 nan 0.000 0.419 104 R N 1.499 122.156 120.500 0.263 0.000 2.721 104 R HA 0.193 4.540 4.340 0.010 0.000 0.272 104 R C -1.472 174.885 176.300 0.095 0.000 1.721 104 R CA -0.441 55.814 56.100 0.259 0.000 1.325 104 R CB 0.229 30.689 30.300 0.266 0.000 1.271 104 R HN 0.578 nan 8.270 nan 0.000 0.556 105 F N 0.833 120.816 119.950 0.055 0.000 2.362 105 F HA 0.695 5.228 4.527 0.010 0.000 0.311 105 F C -0.085 175.692 175.800 -0.038 0.000 1.161 105 F CA -0.868 57.114 58.000 -0.030 0.000 1.085 105 F CB 0.979 39.900 39.000 -0.130 0.000 1.311 105 F HN 0.203 nan 8.300 nan 0.000 0.524 106 S N 0.473 116.212 115.700 0.065 0.000 2.750 106 S HA 0.823 5.299 4.470 0.010 0.000 0.276 106 S C -1.043 173.616 174.600 0.099 0.000 1.165 106 S CA -0.340 57.860 58.200 0.000 0.000 1.047 106 S CB 0.637 63.840 63.200 0.005 0.000 1.056 106 S HN 1.296 nan 8.310 nan 0.000 0.481 107 A N 3.072 125.964 122.820 0.121 0.000 2.384 107 A HA 0.928 5.254 4.320 0.010 0.000 0.312 107 A C -0.080 177.431 177.584 -0.123 0.000 1.113 107 A CA -1.296 50.727 52.037 -0.024 0.000 0.779 107 A CB 1.261 20.192 19.000 -0.115 0.000 1.307 107 A HN 1.046 nan 8.150 nan 0.000 0.436 108 R N 0.525 120.936 120.500 -0.148 0.000 2.346 108 R HA 0.661 5.007 4.340 0.010 0.000 0.311 108 R C -1.591 174.549 176.300 -0.267 0.000 0.983 108 R CA -0.427 55.523 56.100 -0.250 0.000 0.880 108 R CB 1.090 31.291 30.300 -0.165 0.000 1.100 108 R HN 0.280 nan 8.270 nan 0.000 0.453 109 V N 4.920 124.541 119.914 -0.489 0.000 2.459 109 V HA 0.276 4.402 4.120 0.010 0.000 0.295 109 V C 0.043 175.985 176.094 -0.254 0.000 1.029 109 V CA -0.950 61.088 62.300 -0.437 0.000 0.874 109 V CB 1.611 32.920 31.823 -0.856 0.000 0.985 109 V HN 0.726 nan 8.190 nan 0.000 0.438 110 L N 4.215 125.390 121.223 -0.079 0.000 2.315 110 L HA 0.453 4.800 4.340 0.010 0.000 0.278 110 L C 0.338 177.248 176.870 0.067 0.000 1.088 110 L CA 0.371 55.216 54.840 0.009 0.000 0.899 110 L CB 0.780 42.851 42.059 0.020 0.000 1.277 110 L HN 0.777 nan 8.230 nan 0.000 0.431 111 S N 5.719 121.501 115.700 0.137 0.000 2.482 111 S HA 0.678 5.154 4.470 0.010 0.000 0.303 111 S C -2.540 172.124 174.600 0.107 0.000 1.091 111 S CA -1.520 56.769 58.200 0.148 0.000 1.057 111 S CB 1.585 64.912 63.200 0.211 0.000 1.031 111 S HN 0.314 nan 8.310 nan 0.000 0.485 112 P HA 0.431 nan 4.420 nan 0.000 0.276 112 P C -1.230 176.058 177.300 -0.019 0.000 1.244 112 P CA -0.534 62.599 63.100 0.054 0.000 0.801 112 P CB 0.691 32.423 31.700 0.054 0.000 1.006 113 L N 0.483 121.655 121.223 -0.086 0.000 2.350 113 L HA 0.525 4.871 4.340 0.010 0.000 0.260 113 L C -0.134 176.497 176.870 -0.398 0.000 1.015 113 L CA -0.651 54.007 54.840 -0.303 0.000 0.821 113 L CB 1.801 43.566 42.059 -0.490 0.000 1.370 113 L HN 0.210 nan 8.230 nan 0.000 0.416 114 D N -0.015 120.143 120.400 -0.402 0.000 2.462 114 D HA 0.353 4.999 4.640 0.010 0.000 0.249 114 D C -0.167 176.058 176.300 -0.124 0.000 1.117 114 D CA -0.272 53.589 54.000 -0.231 0.000 0.900 114 D CB 0.472 41.164 40.800 -0.180 0.000 1.039 114 D HN 0.294 nan 8.370 nan 0.000 0.516 115 F N 1.514 121.695 119.950 0.384 0.000 2.725 115 F HA 0.221 4.755 4.527 0.010 0.000 0.303 115 F C 2.261 178.348 175.800 0.479 0.000 1.167 115 F CA -0.229 57.997 58.000 0.377 0.000 1.403 115 F CB -0.014 39.108 39.000 0.203 0.000 1.077 115 F HN 0.254 nan 8.300 nan 0.000 0.537 116 R N 0.717 121.555 120.500 0.562 0.000 2.117 116 R HA -0.082 4.265 4.340 0.010 0.000 0.243 116 R C 1.188 177.775 176.300 0.478 0.000 1.143 116 R CA 1.287 57.666 56.100 0.464 0.000 0.968 116 R CB -0.035 30.318 30.300 0.089 0.000 0.863 116 R HN 0.218 nan 8.270 nan 0.000 0.444 117 R N -0.265 120.419 120.500 0.305 0.000 2.791 117 R HA 0.017 4.363 4.340 0.010 0.000 0.357 117 R C 0.254 176.813 176.300 0.433 0.000 1.173 117 R CA -0.328 55.908 56.100 0.226 0.000 1.060 117 R CB 0.219 30.340 30.300 -0.299 0.000 1.406 117 R HN 0.184 nan 8.270 nan 0.000 0.580 118 Y N 3.257 123.808 120.300 0.419 0.000 1.891 118 Y HA -0.320 4.236 4.550 0.010 0.000 0.206 118 Y C -1.125 174.884 175.900 0.182 0.000 1.161 118 Y CA 2.432 60.760 58.100 0.379 0.000 0.966 118 Y CB -1.584 37.097 38.460 0.369 0.000 0.784 118 Y HN 0.115 nan 8.280 nan 0.000 0.549 119 P HA -0.039 nan 4.420 nan 0.000 0.222 119 P C 0.188 176.949 177.300 -0.899 0.000 1.153 119 P CA 1.478 63.924 63.100 -1.089 0.000 0.798 119 P CB -0.239 30.785 31.700 -1.127 0.000 0.796 120 F N 1.519 121.428 119.950 -0.068 0.000 2.578 120 F HA 0.251 4.784 4.527 0.010 0.000 0.314 120 F C 0.361 176.157 175.800 -0.006 0.000 1.225 120 F CA -1.071 56.883 58.000 -0.076 0.000 1.215 120 F CB -0.155 38.859 39.000 0.022 0.000 1.448 120 F HN -0.122 nan 8.300 nan 0.000 0.548 121 D N -0.722 119.730 120.400 0.087 0.000 2.498 121 D HA 0.382 5.028 4.640 0.010 0.000 0.247 121 D C -0.580 175.804 176.300 0.141 0.000 1.070 121 D CA -0.570 53.496 54.000 0.109 0.000 0.842 121 D CB 2.003 42.910 40.800 0.178 0.000 1.361 121 D HN -0.059 nan 8.370 nan 0.000 0.484 122 S N 1.061 116.833 115.700 0.120 0.000 2.608 122 S HA 0.467 4.943 4.470 0.010 0.000 0.291 122 S C -0.432 174.236 174.600 0.113 0.000 1.146 122 S CA -0.697 57.598 58.200 0.158 0.000 1.043 122 S CB 1.397 64.654 63.200 0.094 0.000 1.037 122 S HN 0.369 nan 8.310 nan 0.000 0.520 123 Q N 0.839 120.698 119.800 0.099 0.000 2.458 123 Q HA 0.546 4.892 4.340 0.010 0.000 0.282 123 Q C -0.681 175.244 176.000 -0.124 0.000 1.106 123 Q CA -0.582 55.191 55.803 -0.050 0.000 0.814 123 Q CB 1.977 30.616 28.738 -0.166 0.000 1.425 123 Q HN 0.657 nan 8.270 nan 0.000 0.437 124 T N 0.685 115.143 114.554 -0.160 0.000 2.906 124 T HA 0.626 4.982 4.350 0.010 0.000 0.302 124 T C -0.812 173.696 174.700 -0.320 0.000 1.002 124 T CA -0.417 61.553 62.100 -0.217 0.000 0.988 124 T CB 0.025 68.808 68.868 -0.142 0.000 0.972 124 T HN 0.365 nan 8.240 nan 0.000 0.447 125 L N 4.717 125.686 121.223 -0.424 0.000 2.416 125 L HA 0.665 5.011 4.340 0.010 0.000 0.262 125 L C 0.368 176.943 176.870 -0.492 0.000 1.093 125 L CA -1.182 53.422 54.840 -0.393 0.000 0.801 125 L CB 1.082 42.776 42.059 -0.609 0.000 1.191 125 L HN 0.612 nan 8.230 nan 0.000 0.459 126 H N 1.845 120.882 119.070 -0.055 0.000 2.806 126 H HA 0.569 5.131 4.556 0.010 0.000 0.367 126 H C -0.995 174.178 175.328 -0.258 0.000 1.136 126 H CA -0.495 55.435 56.048 -0.198 0.000 1.178 126 H CB 2.691 32.187 29.762 -0.443 0.000 1.718 126 H HN 0.356 nan 8.280 nan 0.000 0.540 127 I N 1.950 122.439 120.570 -0.135 0.000 2.689 127 I HA 0.122 4.298 4.170 0.010 0.000 0.299 127 I C -0.367 175.613 176.117 -0.228 0.000 1.059 127 I CA -0.593 60.601 61.300 -0.178 0.000 1.055 127 I CB 1.931 39.939 38.000 0.013 0.000 1.243 127 I HN 0.481 nan 8.210 nan 0.000 0.425 128 Y N 3.569 123.755 120.300 -0.190 0.000 2.624 128 Y HA 0.379 4.935 4.550 0.010 0.000 0.260 128 Y C 0.028 175.818 175.900 -0.183 0.000 1.090 128 Y CA -0.300 57.733 58.100 -0.111 0.000 1.347 128 Y CB 0.096 38.542 38.460 -0.023 0.000 1.349 128 Y HN 0.265 nan 8.280 nan 0.000 0.502 129 L N 1.058 122.192 121.223 -0.149 0.000 2.895 129 L HA -0.200 4.146 4.340 0.010 0.000 0.661 129 L C -0.501 176.393 176.870 0.040 0.000 1.020 129 L CA 0.101 54.884 54.840 -0.094 0.000 1.342 129 L CB -2.032 39.955 42.059 -0.119 0.000 1.851 129 L HN 0.186 nan 8.230 nan 0.000 0.881 130 I N -0.703 119.901 120.570 0.056 0.000 3.223 130 I HA 0.857 5.033 4.170 0.010 0.000 0.317 130 I C 0.440 176.582 176.117 0.042 0.000 1.050 130 I CA -1.105 60.233 61.300 0.063 0.000 1.069 130 I CB 1.718 39.747 38.000 0.047 0.000 1.406 130 I HN 0.194 nan 8.210 nan 0.000 0.596 131 V N 2.113 122.051 119.914 0.041 0.000 2.719 131 V HA 0.330 4.456 4.120 0.010 0.000 0.289 131 V C -0.744 175.363 176.094 0.023 0.000 1.167 131 V CA -0.421 61.888 62.300 0.014 0.000 0.929 131 V CB 1.577 33.399 31.823 -0.002 0.000 1.050 131 V HN 0.852 nan 8.190 nan 0.000 0.448 132 R N 4.035 124.542 120.500 0.012 0.000 2.410 132 R HA 0.711 5.057 4.340 0.010 0.000 0.288 132 R C 0.040 176.354 176.300 0.023 0.000 1.051 132 R CA -0.076 56.035 56.100 0.019 0.000 1.021 132 R CB 1.441 31.746 30.300 0.007 0.000 1.032 132 R HN 0.790 nan 8.270 nan 0.000 0.481 133 S N 1.483 117.197 115.700 0.024 0.000 2.730 133 S HA 0.337 4.813 4.470 0.010 0.000 0.284 133 S C 0.591 175.202 174.600 0.019 0.000 1.153 133 S CA -1.007 57.207 58.200 0.023 0.000 0.995 133 S CB 1.866 65.074 63.200 0.013 0.000 1.058 133 S HN 0.507 nan 8.310 nan 0.000 0.552 134 V N 0.015 119.936 119.914 0.011 0.000 3.671 134 V HA 0.173 4.299 4.120 0.010 0.000 0.202 134 V C 0.917 177.003 176.094 -0.013 0.000 1.188 134 V CA 0.503 62.806 62.300 0.004 0.000 1.325 134 V CB -0.570 31.259 31.823 0.010 0.000 1.470 134 V HN 0.953 nan 8.190 nan 0.000 0.520 135 D N -0.579 119.802 120.400 -0.031 0.000 2.434 135 D HA 0.066 4.713 4.640 0.010 0.000 0.288 135 D C 0.486 176.758 176.300 -0.047 0.000 1.083 135 D CA 0.558 54.536 54.000 -0.038 0.000 0.903 135 D CB 0.499 41.271 40.800 -0.046 0.000 1.476 135 D HN 0.437 nan 8.370 nan 0.000 0.502 136 T N 2.001 116.515 114.554 -0.067 0.000 2.882 136 T HA 0.361 4.717 4.350 0.010 0.000 0.287 136 T C 0.331 175.004 174.700 -0.044 0.000 0.992 136 T CA -0.662 61.396 62.100 -0.070 0.000 1.076 136 T CB 2.073 70.871 68.868 -0.116 0.000 0.961 136 T HN -0.094 nan 8.240 nan 0.000 0.490 137 R N 2.323 122.804 120.500 -0.031 0.000 2.582 137 R HA 0.327 4.673 4.340 0.010 0.000 0.271 137 R C -0.356 175.939 176.300 -0.009 0.000 1.078 137 R CA -0.505 55.586 56.100 -0.015 0.000 1.127 137 R CB 0.033 30.325 30.300 -0.013 0.000 1.038 137 R HN 0.624 nan 8.270 nan 0.000 0.500 138 N N 1.026 119.729 118.700 0.006 0.000 2.443 138 N HA 0.377 5.123 4.740 0.010 0.000 0.269 138 N C -0.578 174.939 175.510 0.012 0.000 0.985 138 N CA -0.304 52.755 53.050 0.015 0.000 0.921 138 N CB 1.579 40.083 38.487 0.028 0.000 1.195 138 N HN 0.336 nan 8.380 nan 0.000 0.492 139 I N 2.288 122.864 120.570 0.012 0.000 2.385 139 I HA 0.314 4.490 4.170 0.010 0.000 0.294 139 I C 0.416 176.548 176.117 0.025 0.000 0.988 139 I CA -1.072 60.232 61.300 0.007 0.000 1.265 139 I CB 1.079 39.078 38.000 -0.002 0.000 1.388 139 I HN 0.226 nan 8.210 nan 0.000 0.480 140 V N 5.102 125.032 119.914 0.025 0.000 3.134 140 V HA 0.698 4.824 4.120 0.010 0.000 0.313 140 V C -0.256 175.864 176.094 0.043 0.000 1.069 140 V CA -0.670 61.658 62.300 0.047 0.000 1.048 140 V CB 1.960 33.815 31.823 0.053 0.000 1.119 140 V HN 0.711 nan 8.190 nan 0.000 0.461 141 L N 0.116 121.377 121.223 0.064 0.000 2.866 141 L HA 0.703 5.049 4.340 0.010 0.000 0.262 141 L C -0.615 176.296 176.870 0.067 0.000 0.986 141 L CA -0.567 54.299 54.840 0.043 0.000 0.925 141 L CB 1.882 43.957 42.059 0.027 0.000 1.484 141 L HN 1.059 nan 8.230 nan 0.000 0.414 142 A N 1.930 124.768 122.820 0.029 0.000 2.289 142 A HA 0.639 4.965 4.320 0.010 0.000 0.298 142 A C -0.807 176.809 177.584 0.053 0.000 1.208 142 A CA -0.316 51.748 52.037 0.046 0.000 0.845 142 A CB 0.935 19.888 19.000 -0.077 0.000 1.125 142 A HN 0.334 nan 8.150 nan 0.000 0.517 143 V N 3.760 123.730 119.914 0.094 0.000 2.334 143 V HA 0.128 4.254 4.120 0.010 0.000 0.267 143 V C 0.075 176.218 176.094 0.081 0.000 1.040 143 V CA -0.225 62.122 62.300 0.080 0.000 0.866 143 V CB 0.990 32.868 31.823 0.091 0.000 1.019 143 V HN 0.948 nan 8.190 nan 0.000 0.468 144 D N 3.685 124.115 120.400 0.051 0.000 2.363 144 D HA -0.005 4.641 4.640 0.010 0.000 0.220 144 D C 1.772 178.111 176.300 0.066 0.000 0.994 144 D CA 0.687 54.712 54.000 0.043 0.000 0.890 144 D CB 0.413 41.220 40.800 0.011 0.000 0.906 144 D HN 0.500 nan 8.370 nan 0.000 0.530 145 L N 0.015 121.281 121.223 0.072 0.000 2.313 145 L HA -0.015 4.331 4.340 0.010 0.000 0.214 145 L C 1.531 178.469 176.870 0.114 0.000 1.119 145 L CA 0.838 55.726 54.840 0.079 0.000 0.809 145 L CB 0.080 42.173 42.059 0.057 0.000 0.933 145 L HN -0.180 nan 8.230 nan 0.000 0.449 146 E N -0.517 119.761 120.200 0.130 0.000 2.476 146 E HA -0.037 4.319 4.350 0.010 0.000 0.196 146 E C 1.614 178.365 176.600 0.251 0.000 1.029 146 E CA -0.001 56.505 56.400 0.177 0.000 0.896 146 E CB 0.358 30.145 29.700 0.146 0.000 1.012 146 E HN 0.101 nan 8.360 nan 0.000 0.475 147 K N 0.678 121.203 120.400 0.208 0.000 2.360 147 K HA 0.016 4.342 4.320 0.010 0.000 0.196 147 K C 1.145 177.823 176.600 0.130 0.000 1.049 147 K CA 0.603 57.005 56.287 0.191 0.000 1.049 147 K CB 0.574 33.156 32.500 0.136 0.000 0.881 147 K HN 0.134 nan 8.250 nan 0.000 0.542 148 V N 0.198 120.216 119.914 0.174 0.000 3.467 148 V HA 0.057 4.184 4.120 0.010 0.000 0.275 148 V C 0.955 177.174 176.094 0.208 0.000 1.230 148 V CA 0.570 62.973 62.300 0.173 0.000 1.196 148 V CB -1.974 29.965 31.823 0.194 0.000 0.884 148 V HN 0.211 nan 8.190 nan 0.000 0.548 149 G N 1.318 110.273 108.800 0.258 0.000 2.255 149 G HA2 0.325 4.291 3.960 0.010 0.000 0.267 149 G HA3 0.325 4.291 3.960 0.010 0.000 0.267 149 G C -0.054 174.791 174.900 -0.093 0.000 1.177 149 G CA 0.244 45.356 45.100 0.020 0.000 1.027 149 G HN 0.861 nan 8.290 nan 0.000 0.437 150 K N 2.466 122.418 120.400 -0.748 0.000 2.672 150 K HA -0.068 4.258 4.320 0.010 0.000 0.355 150 K C -0.925 175.414 176.600 -0.434 0.000 1.397 150 K CA -0.585 55.475 56.287 -0.379 0.000 1.169 150 K CB -0.366 32.094 32.500 -0.067 0.000 1.405 150 K HN 0.587 nan 8.250 nan 0.000 0.447 151 N N 1.258 119.764 118.700 -0.323 0.000 2.327 151 N HA 0.110 4.856 4.740 0.010 0.000 0.257 151 N C -0.120 175.377 175.510 -0.022 0.000 1.281 151 N CA -0.332 52.675 53.050 -0.072 0.000 0.942 151 N CB 0.517 39.023 38.487 0.032 0.000 1.199 151 N HN 0.424 nan 8.380 nan 0.000 0.532 152 D N 0.086 120.502 120.400 0.027 0.000 2.413 152 D HA 0.063 4.709 4.640 0.010 0.000 0.237 152 D C -0.473 175.817 176.300 -0.016 0.000 1.171 152 D CA 0.609 54.615 54.000 0.010 0.000 0.839 152 D CB 0.043 40.858 40.800 0.024 0.000 0.950 152 D HN 0.378 nan 8.370 nan 0.000 0.499 153 D N -1.078 119.307 120.400 -0.025 0.000 2.486 153 D HA 0.004 4.650 4.640 0.010 0.000 0.243 153 D C 0.419 176.691 176.300 -0.046 0.000 1.146 153 D CA 0.017 53.987 54.000 -0.050 0.000 0.821 153 D CB 1.114 41.892 40.800 -0.037 0.000 1.201 153 D HN -0.018 nan 8.370 nan 0.000 0.525 154 V N 1.245 121.144 119.914 -0.025 0.000 2.625 154 V HA -0.048 4.078 4.120 0.010 0.000 0.305 154 V C 1.414 177.567 176.094 0.100 0.000 1.055 154 V CA 0.194 62.504 62.300 0.015 0.000 1.209 154 V CB -0.119 31.680 31.823 -0.039 0.000 0.877 154 V HN 0.004 nan 8.190 nan 0.000 0.489 155 F N 3.537 123.491 119.950 0.007 0.000 2.090 155 F HA 0.242 4.775 4.527 0.010 0.000 0.281 155 F C 1.261 177.092 175.800 0.052 0.000 1.157 155 F CA 0.148 58.168 58.000 0.033 0.000 1.130 155 F CB 0.230 39.262 39.000 0.054 0.000 1.034 155 F HN 0.518 nan 8.300 nan 0.000 0.491 156 L N 2.643 124.034 121.223 0.280 0.000 3.709 156 L HA -0.183 4.163 4.340 0.010 0.000 0.626 156 L C -0.114 176.846 176.870 0.150 0.000 1.119 156 L CA 0.679 55.577 54.840 0.096 0.000 0.996 156 L CB -2.065 40.024 42.059 0.049 0.000 1.327 156 L HN 0.488 nan 8.230 nan 0.000 0.808 157 T N 0.375 114.834 114.554 -0.158 0.000 2.891 157 T HA 0.395 4.751 4.350 0.010 0.000 0.296 157 T C 1.520 176.327 174.700 0.177 0.000 1.025 157 T CA 0.228 62.287 62.100 -0.068 0.000 1.149 157 T CB 0.710 69.427 68.868 -0.253 0.000 1.007 157 T HN 2.097 nan 8.240 nan 0.000 0.528 158 G N 1.638 110.512 108.800 0.124 0.000 2.168 158 G HA2 -0.219 3.747 3.960 0.010 0.000 0.257 158 G HA3 -0.219 3.747 3.960 0.010 0.000 0.257 158 G C -0.336 174.429 174.900 -0.225 0.000 0.997 158 G CA -0.026 45.059 45.100 -0.024 0.000 0.708 158 G HN 0.844 nan 8.290 nan 0.000 0.520 159 W N 0.052 121.362 121.300 0.017 0.000 3.097 159 W HA 0.519 5.186 4.660 0.010 0.000 0.335 159 W C -0.685 175.835 176.519 0.001 0.000 1.114 159 W CA -0.988 56.355 57.345 -0.004 0.000 1.231 159 W CB 1.333 30.779 29.460 -0.022 0.000 1.388 159 W HN -0.042 nan 8.180 nan 0.000 0.485 160 D N 3.370 123.895 120.400 0.209 0.000 2.277 160 D HA 0.302 4.948 4.640 0.010 0.000 0.249 160 D C -0.175 176.212 176.300 0.145 0.000 1.134 160 D CA -0.004 54.074 54.000 0.131 0.000 0.863 160 D CB 1.454 42.294 40.800 0.067 0.000 1.143 160 D HN 0.205 nan 8.370 nan 0.000 0.458 161 I N 2.455 123.079 120.570 0.089 0.000 2.312 161 I HA 0.032 4.208 4.170 0.010 0.000 0.291 161 I C 1.381 177.516 176.117 0.029 0.000 1.031 161 I CA -0.209 61.114 61.300 0.038 0.000 1.293 161 I CB 1.302 39.303 38.000 0.003 0.000 1.403 161 I HN 0.236 nan 8.210 nan 0.000 0.484 162 E N 3.127 123.341 120.200 0.023 0.000 2.075 162 E HA 0.045 4.401 4.350 0.010 0.000 0.190 162 E C -0.169 176.448 176.600 0.028 0.000 0.969 162 E CA 0.631 57.048 56.400 0.028 0.000 0.815 162 E CB 0.421 30.139 29.700 0.030 0.000 0.776 162 E HN 0.706 nan 8.360 nan 0.000 0.457 163 S N -1.207 114.512 115.700 0.033 0.000 2.579 163 S HA 0.303 4.779 4.470 0.010 0.000 0.290 163 S C -1.328 173.358 174.600 0.145 0.000 1.123 163 S CA -0.895 57.345 58.200 0.067 0.000 0.894 163 S CB -0.157 63.068 63.200 0.042 0.000 1.095 163 S HN 0.146 nan 8.310 nan 0.000 0.450 164 F N 3.683 123.616 119.950 -0.029 0.000 2.347 164 F HA 0.599 5.132 4.527 0.010 0.000 0.366 164 F C 0.475 176.283 175.800 0.013 0.000 1.107 164 F CA -0.208 57.785 58.000 -0.012 0.000 1.058 164 F CB 1.070 40.067 39.000 -0.005 0.000 1.236 164 F HN 1.009 nan 8.300 nan 0.000 0.456 165 T N 2.296 116.785 114.554 -0.108 0.000 2.718 165 T HA 0.944 5.300 4.350 0.010 0.000 0.267 165 T C -0.693 173.784 174.700 -0.372 0.000 0.957 165 T CA -0.935 61.025 62.100 -0.232 0.000 1.025 165 T CB 1.797 70.600 68.868 -0.107 0.000 1.355 165 T HN 0.709 nan 8.240 nan 0.000 0.572 166 A N -0.095 122.520 122.820 -0.342 0.000 2.605 166 A HA 0.618 4.944 4.320 0.010 0.000 0.294 166 A C -1.072 176.341 177.584 -0.284 0.000 1.062 166 A CA -0.842 50.923 52.037 -0.454 0.000 0.682 166 A CB 1.292 19.700 19.000 -0.987 0.000 1.278 166 A HN 0.916 nan 8.150 nan 0.000 0.410 167 V N 3.611 123.394 119.914 -0.218 0.000 2.370 167 V HA 0.165 4.291 4.120 0.010 0.000 0.257 167 V C 1.865 177.878 176.094 -0.135 0.000 1.064 167 V CA 0.386 62.611 62.300 -0.126 0.000 0.975 167 V CB -0.100 31.687 31.823 -0.059 0.000 1.067 167 V HN 1.197 nan 8.190 nan 0.000 0.485 168 V N 2.653 122.495 119.914 -0.119 0.000 2.250 168 V HA -0.199 3.927 4.120 0.010 0.000 0.250 168 V C 1.213 177.262 176.094 -0.075 0.000 1.060 168 V CA 1.271 63.514 62.300 -0.096 0.000 1.030 168 V CB -0.763 31.017 31.823 -0.070 0.000 0.643 168 V HN 0.720 nan 8.190 nan 0.000 0.445 169 K N 2.842 123.201 120.400 -0.069 0.000 2.383 169 K HA 0.317 4.643 4.320 0.010 0.000 0.286 169 K C -2.155 174.398 176.600 -0.079 0.000 1.051 169 K CA -1.333 54.914 56.287 -0.067 0.000 0.974 169 K CB 0.443 32.904 32.500 -0.065 0.000 0.968 169 K HN 0.449 nan 8.250 nan 0.000 0.475 170 P HA 0.132 nan 4.420 nan 0.000 0.275 170 P C -1.032 176.171 177.300 -0.162 0.000 1.266 170 P CA -0.619 62.424 63.100 -0.094 0.000 0.793 170 P CB 0.675 32.334 31.700 -0.068 0.000 1.074 171 A N 1.310 123.985 122.820 -0.240 0.000 2.267 171 A HA 0.420 4.746 4.320 0.010 0.000 0.315 171 A C -0.468 176.734 177.584 -0.636 0.000 1.297 171 A CA -0.549 51.209 52.037 -0.465 0.000 0.865 171 A CB -0.455 18.192 19.000 -0.588 0.000 1.165 171 A HN 0.393 nan 8.150 nan 0.000 0.513 172 N N 2.318 120.727 118.700 -0.485 0.000 2.462 172 N HA 0.513 5.259 4.740 0.010 0.000 0.242 172 N C -0.847 174.422 175.510 -0.401 0.000 1.010 172 N CA 0.107 52.949 53.050 -0.347 0.000 0.939 172 N CB 0.286 38.675 38.487 -0.164 0.000 1.127 172 N HN 0.512 nan 8.380 nan 0.000 0.509 173 F N 0.490 120.412 119.950 -0.047 0.000 2.375 173 F HA 0.656 5.190 4.527 0.010 0.000 0.317 173 F C 1.066 176.845 175.800 -0.036 0.000 1.124 173 F CA -1.167 56.805 58.000 -0.045 0.000 1.050 173 F CB 0.713 39.682 39.000 -0.052 0.000 1.314 173 F HN 0.256 nan 8.300 nan 0.000 0.511 174 A N 1.603 124.543 122.820 0.200 0.000 2.303 174 A HA 0.707 5.033 4.320 0.010 0.000 0.320 174 A C -1.631 176.007 177.584 0.089 0.000 1.192 174 A CA -0.484 51.617 52.037 0.107 0.000 0.821 174 A CB 0.917 19.951 19.000 0.056 0.000 1.188 174 A HN 0.611 nan 8.150 nan 0.000 0.492 175 L N 2.153 123.407 121.223 0.052 0.000 2.485 175 L HA 0.457 4.803 4.340 0.010 0.000 0.260 175 L C -0.125 176.740 176.870 -0.007 0.000 0.998 175 L CA 0.266 55.106 54.840 -0.001 0.000 0.883 175 L CB -0.082 41.949 42.059 -0.046 0.000 1.196 175 L HN 0.951 nan 8.230 nan 0.000 0.443 176 E N 2.565 122.760 120.200 -0.008 0.000 2.305 176 E HA -0.240 4.116 4.350 0.010 0.000 0.242 176 E C -0.448 176.150 176.600 -0.003 0.000 1.143 176 E CA 0.743 57.137 56.400 -0.009 0.000 0.716 176 E CB -1.207 28.483 29.700 -0.016 0.000 1.255 176 E HN 0.897 nan 8.360 nan 0.000 0.391 177 D N -0.444 119.957 120.400 0.001 0.000 2.723 177 D HA -0.207 4.439 4.640 0.010 0.000 0.236 177 D C -0.352 175.950 176.300 0.004 0.000 1.138 177 D CA 1.558 55.559 54.000 0.002 0.000 0.676 177 D CB -0.243 40.556 40.800 -0.002 0.000 1.069 177 D HN 0.380 nan 8.370 nan 0.000 0.430 178 R N 0.008 120.513 120.500 0.010 0.000 2.792 178 R HA 0.222 4.568 4.340 0.010 0.000 0.285 178 R C -1.140 175.176 176.300 0.027 0.000 1.207 178 R CA -0.937 55.170 56.100 0.013 0.000 1.091 178 R CB 0.769 31.075 30.300 0.009 0.000 1.263 178 R HN 0.105 nan 8.270 nan 0.000 0.403 179 L N 1.245 122.486 121.223 0.029 0.000 2.453 179 L HA 0.368 4.714 4.340 0.010 0.000 0.272 179 L C -0.286 176.620 176.870 0.060 0.000 1.182 179 L CA 0.592 55.461 54.840 0.048 0.000 0.858 179 L CB 0.346 42.420 42.059 0.025 0.000 1.120 179 L HN 0.562 nan 8.230 nan 0.000 0.474 180 E N 1.979 122.247 120.200 0.114 0.000 2.264 180 E HA 0.600 4.956 4.350 0.010 0.000 0.260 180 E C -0.999 175.684 176.600 0.138 0.000 0.961 180 E CA -0.957 55.518 56.400 0.124 0.000 0.834 180 E CB 1.795 31.580 29.700 0.142 0.000 1.230 180 E HN 0.703 nan 8.360 nan 0.000 0.412 181 S N 0.915 116.676 115.700 0.101 0.000 2.733 181 S HA 0.249 4.725 4.470 0.010 0.000 0.294 181 S C -1.246 173.395 174.600 0.069 0.000 1.149 181 S CA -0.751 57.473 58.200 0.041 0.000 1.034 181 S CB 0.620 63.822 63.200 0.004 0.000 1.015 181 S HN 0.411 nan 8.310 nan 0.000 0.486 182 K N 5.785 126.222 120.400 0.062 0.000 2.270 182 K HA 0.588 4.914 4.320 0.010 0.000 0.255 182 K C -1.360 175.253 176.600 0.021 0.000 0.936 182 K CA -0.659 55.680 56.287 0.086 0.000 0.809 182 K CB 0.961 33.591 32.500 0.217 0.000 1.131 182 K HN 0.623 nan 8.250 nan 0.000 0.427 183 L N 1.884 123.154 121.223 0.079 0.000 2.322 183 L HA 0.368 4.714 4.340 0.010 0.000 0.269 183 L C -0.634 176.369 176.870 0.221 0.000 1.012 183 L CA -0.946 53.949 54.840 0.092 0.000 0.815 183 L CB 1.801 43.932 42.059 0.119 0.000 1.295 183 L HN 0.704 nan 8.230 nan 0.000 0.438 184 D N 0.584 121.080 120.400 0.160 0.000 2.454 184 D HA 0.248 4.894 4.640 0.010 0.000 0.247 184 D C -1.300 175.073 176.300 0.121 0.000 1.129 184 D CA -0.238 53.961 54.000 0.332 0.000 0.877 184 D CB 0.516 41.512 40.800 0.327 0.000 1.082 184 D HN 0.093 nan 8.370 nan 0.000 0.537 185 Y N 1.783 122.167 120.300 0.139 0.000 2.327 185 Y HA 0.339 4.895 4.550 0.010 0.000 0.336 185 Y C 0.654 176.645 175.900 0.152 0.000 1.035 185 Y CA -0.201 57.955 58.100 0.092 0.000 1.165 185 Y CB 1.312 39.860 38.460 0.148 0.000 1.181 185 Y HN 0.179 nan 8.280 nan 0.000 0.494 186 Q N 3.527 123.455 119.800 0.214 0.000 2.341 186 Q HA 0.377 4.723 4.340 0.010 0.000 0.268 186 Q C -1.569 174.567 176.000 0.227 0.000 1.013 186 Q CA -1.051 54.797 55.803 0.075 0.000 0.798 186 Q CB 2.098 30.814 28.738 -0.036 0.000 1.253 186 Q HN 0.454 nan 8.270 nan 0.000 0.457 187 L N 3.722 124.952 121.223 0.012 0.000 2.276 187 L HA 0.385 4.731 4.340 0.010 0.000 0.286 187 L C -0.888 175.859 176.870 -0.205 0.000 1.024 187 L CA -0.094 54.687 54.840 -0.098 0.000 0.826 187 L CB 0.839 42.689 42.059 -0.349 0.000 1.211 187 L HN 0.436 nan 8.230 nan 0.000 0.422 188 R N 6.522 126.954 120.500 -0.113 0.000 2.294 188 R HA 0.638 4.984 4.340 0.010 0.000 0.319 188 R C -0.841 175.408 176.300 -0.086 0.000 0.984 188 R CA -0.481 55.556 56.100 -0.105 0.000 0.861 188 R CB 1.259 31.532 30.300 -0.045 0.000 1.104 188 R HN 0.781 nan 8.270 nan 0.000 0.451 189 I N -1.182 119.337 120.570 -0.084 0.000 2.769 189 I HA 0.498 4.675 4.170 0.010 0.000 0.298 189 I C -0.168 176.085 176.117 0.226 0.000 1.128 189 I CA -0.911 60.408 61.300 0.032 0.000 1.031 189 I CB 2.389 40.325 38.000 -0.107 0.000 1.235 189 I HN 0.412 nan 8.210 nan 0.000 0.423 190 S N 4.487 120.371 115.700 0.307 0.000 2.578 190 S HA 0.589 5.065 4.470 0.010 0.000 0.301 190 S C -0.378 174.388 174.600 0.278 0.000 1.091 190 S CA -0.832 57.545 58.200 0.295 0.000 1.032 190 S CB 2.090 65.391 63.200 0.168 0.000 1.064 190 S HN 0.879 nan 8.310 nan 0.000 0.508 191 R N 1.021 121.463 120.500 -0.096 0.000 2.531 191 R HA 0.215 4.561 4.340 0.010 0.000 0.273 191 R C -0.213 175.866 176.300 -0.368 0.000 1.070 191 R CA -0.232 55.441 56.100 -0.712 0.000 1.112 191 R CB 0.408 30.089 30.300 -1.032 0.000 1.049 191 R HN 0.780 nan 8.270 nan 0.000 0.508 192 Q N 4.071 123.582 119.800 -0.482 0.000 3.006 192 Q HA 0.056 4.402 4.340 0.010 0.000 0.260 192 Q C -1.077 174.647 176.000 -0.459 0.000 1.356 192 Q CA -0.336 55.231 55.803 -0.393 0.000 1.070 192 Q CB 0.009 28.593 28.738 -0.257 0.000 1.507 192 Q HN 0.436 nan 8.270 nan 0.000 0.568 193 Y N -0.933 119.078 120.300 -0.482 0.000 2.610 193 Y HA 0.147 4.703 4.550 0.010 0.000 0.332 193 Y C 0.325 176.192 175.900 -0.054 0.000 1.201 193 Y CA -0.186 57.553 58.100 -0.602 0.000 1.465 193 Y CB 0.239 38.262 38.460 -0.728 0.000 1.283 193 Y HN 0.476 nan 8.280 nan 0.000 0.563 194 F N 0.343 120.221 119.950 -0.121 0.000 1.771 194 F HA -0.182 4.351 4.527 0.011 0.000 0.252 194 F C 1.753 177.594 175.800 0.069 0.000 1.272 194 F CA 0.961 58.928 58.000 -0.056 0.000 1.227 194 F CB -1.024 37.846 39.000 -0.217 0.000 2.086 194 F HN 0.392 nan 8.300 nan 0.000 0.104 195 S N 0.799 116.640 115.700 0.235 0.000 2.462 195 S HA -0.213 4.263 4.470 0.010 0.000 0.243 195 S C 1.405 176.018 174.600 0.023 0.000 1.003 195 S CA 1.682 59.937 58.200 0.091 0.000 0.970 195 S CB -1.026 62.302 63.200 0.213 0.000 0.762 195 S HN 0.564 nan 8.310 nan 0.000 0.510 196 Y N 1.018 121.231 120.300 -0.145 0.000 2.632 196 Y HA 0.267 4.823 4.550 0.010 0.000 0.301 196 Y C 1.682 177.492 175.900 -0.150 0.000 1.172 196 Y CA -0.537 57.469 58.100 -0.157 0.000 1.328 196 Y CB -0.645 37.669 38.460 -0.245 0.000 1.016 196 Y HN 0.328 nan 8.280 nan 0.000 0.529 197 I N -0.431 120.094 120.570 -0.076 0.000 2.900 197 I HA -0.005 4.171 4.170 0.010 0.000 0.251 197 I C -0.736 175.266 176.117 -0.193 0.000 1.102 197 I CA 0.009 61.231 61.300 -0.131 0.000 1.457 197 I CB -0.856 37.049 38.000 -0.159 0.000 1.285 197 I HN -0.102 nan 8.210 nan 0.000 0.459 198 P HA -0.017 nan 4.420 nan 0.000 0.226 198 P C 0.741 177.975 177.300 -0.109 0.000 1.153 198 P CA 1.304 64.303 63.100 -0.168 0.000 0.777 198 P CB 0.014 31.610 31.700 -0.173 0.000 0.794 199 N N -1.787 116.847 118.700 -0.110 0.000 2.332 199 N HA 0.142 4.889 4.740 0.010 0.000 0.190 199 N C 0.948 176.462 175.510 0.006 0.000 1.117 199 N CA 0.432 53.450 53.050 -0.053 0.000 0.883 199 N CB 0.776 39.214 38.487 -0.083 0.000 1.089 199 N HN 0.093 nan 8.380 nan 0.000 0.480 200 I N 0.143 120.675 120.570 -0.065 0.000 3.685 200 I HA 0.077 4.253 4.170 0.010 0.000 0.258 200 I C 1.876 177.856 176.117 -0.228 0.000 1.135 200 I CA 0.033 61.301 61.300 -0.052 0.000 1.436 200 I CB -0.527 37.434 38.000 -0.064 0.000 1.670 200 I HN -0.190 nan 8.210 nan 0.000 0.424 201 I N 1.932 122.400 120.570 -0.171 0.000 2.076 201 I HA -0.264 3.912 4.170 0.010 0.000 0.237 201 I C 2.730 178.641 176.117 -0.344 0.000 1.059 201 I CA 1.818 63.010 61.300 -0.181 0.000 1.317 201 I CB -1.022 36.951 38.000 -0.045 0.000 1.037 201 I HN 0.156 nan 8.210 nan 0.000 0.398 202 L N 0.291 121.276 121.223 -0.398 0.000 1.961 202 L HA -0.172 4.174 4.340 0.010 0.000 0.210 202 L C 0.044 176.344 176.870 -0.950 0.000 1.072 202 L CA 1.815 56.224 54.840 -0.718 0.000 0.749 202 L CB -2.410 39.243 42.059 -0.677 0.000 0.889 202 L HN 0.126 nan 8.230 nan 0.000 0.432 203 P HA -0.276 nan 4.420 nan 0.000 0.219 203 P C 1.914 178.782 177.300 -0.718 0.000 1.158 203 P CA 1.886 64.700 63.100 -0.477 0.000 0.895 203 P CB -0.094 31.489 31.700 -0.195 0.000 0.792 204 M N -1.803 117.218 119.600 -0.964 0.000 2.108 204 M HA -0.180 4.306 4.480 0.010 0.000 0.261 204 M C 2.004 177.946 176.300 -0.596 0.000 1.066 204 M CA 1.815 56.568 55.300 -0.911 0.000 1.107 204 M CB -0.624 31.553 32.600 -0.705 0.000 1.356 204 M HN -0.063 nan 8.290 nan 0.000 0.406 205 L N -1.034 119.795 121.223 -0.657 0.000 1.988 205 L HA -0.216 4.130 4.340 0.010 0.000 0.207 205 L C 2.246 178.483 176.870 -1.056 0.000 1.071 205 L CA 1.532 55.861 54.840 -0.853 0.000 0.744 205 L CB -0.897 40.708 42.059 -0.756 0.000 0.893 205 L HN 0.259 nan 8.230 nan 0.000 0.433 206 F N 0.785 120.294 119.950 -0.734 0.000 2.048 206 F HA -0.403 4.130 4.527 0.010 0.000 0.296 206 F C 2.607 178.155 175.800 -0.420 0.000 1.109 206 F CA 1.692 59.404 58.000 -0.481 0.000 1.214 206 F CB -0.688 38.168 39.000 -0.240 0.000 0.963 206 F HN 0.175 nan 8.300 nan 0.000 0.491 207 I N -0.622 119.864 120.570 -0.140 0.000 2.315 207 I HA -0.260 3.916 4.170 0.010 0.000 0.251 207 I C 2.227 178.204 176.117 -0.233 0.000 1.125 207 I CA 1.478 62.713 61.300 -0.109 0.000 1.392 207 I CB -0.599 37.391 38.000 -0.018 0.000 1.065 207 I HN 0.209 nan 8.210 nan 0.000 0.424 208 L N 0.192 121.133 121.223 -0.471 0.000 2.156 208 L HA -0.027 4.319 4.340 0.010 0.000 0.208 208 L C 2.101 178.393 176.870 -0.965 0.000 1.095 208 L CA 1.661 56.031 54.840 -0.783 0.000 0.770 208 L CB -0.549 40.971 42.059 -0.899 0.000 0.914 208 L HN 0.108 nan 8.230 nan 0.000 0.439 209 F N 0.160 119.700 119.950 -0.682 0.000 2.074 209 F HA -0.053 4.480 4.527 0.009 0.000 0.293 209 F C 2.419 178.022 175.800 -0.329 0.000 1.116 209 F CA 1.008 58.695 58.000 -0.522 0.000 1.212 209 F CB -1.299 37.640 39.000 -0.102 0.000 0.998 209 F HN -0.023 nan 8.300 nan 0.000 0.471 210 I N 0.237 120.788 120.570 -0.031 0.000 2.236 210 I HA -0.402 3.775 4.170 0.010 0.000 0.249 210 I C 2.701 178.745 176.117 -0.121 0.000 1.102 210 I CA 1.697 62.961 61.300 -0.060 0.000 1.365 210 I CB -0.929 37.038 38.000 -0.054 0.000 1.051 210 I HN 0.247 nan 8.210 nan 0.000 0.420 211 S N 2.225 117.765 115.700 -0.266 0.000 2.368 211 S HA -0.238 4.238 4.470 0.010 0.000 0.226 211 S C 1.465 175.933 174.600 -0.220 0.000 1.044 211 S CA 2.025 60.034 58.200 -0.319 0.000 1.062 211 S CB -0.683 62.080 63.200 -0.728 0.000 0.931 211 S HN 0.681 nan 8.310 nan 0.000 0.440 212 W N 1.012 122.118 121.300 -0.322 0.000 3.194 212 W HA 0.586 5.251 4.660 0.009 0.000 0.408 212 W C 1.430 177.720 176.519 -0.383 0.000 1.072 212 W CA -0.604 56.355 57.345 -0.643 0.000 1.953 212 W CB -1.644 27.372 29.460 -0.741 0.000 1.091 212 W HN 0.085 nan 8.180 nan 0.000 0.699 213 T N 1.576 116.192 114.554 0.103 0.000 2.822 213 T HA -0.155 4.201 4.350 0.010 0.000 0.270 213 T C 1.860 176.668 174.700 0.180 0.000 1.064 213 T CA 2.278 64.431 62.100 0.088 0.000 1.131 213 T CB -0.185 68.687 68.868 0.008 0.000 0.858 213 T HN 0.344 nan 8.240 nan 0.000 0.483 214 A N -0.669 122.168 122.820 0.028 0.000 2.252 214 A HA 0.276 4.602 4.320 0.010 0.000 0.207 214 A C 1.572 179.288 177.584 0.218 0.000 1.194 214 A CA 0.215 52.296 52.037 0.073 0.000 0.809 214 A CB -0.803 18.200 19.000 0.005 0.000 0.814 214 A HN 0.675 nan 8.150 nan 0.000 0.482 215 F N -2.280 117.817 119.950 0.246 0.000 2.387 215 F HA -0.019 4.513 4.527 0.009 0.000 0.294 215 F C 1.565 177.282 175.800 -0.137 0.000 1.093 215 F CA -0.250 57.715 58.000 -0.058 0.000 1.420 215 F CB 0.099 38.894 39.000 -0.342 0.000 1.086 215 F HN 0.441 nan 8.300 nan 0.000 0.531 216 W N 0.928 122.309 121.300 0.136 0.000 3.391 216 W HA 0.243 4.908 4.660 0.008 0.000 0.372 216 W C 0.583 177.134 176.519 0.052 0.000 1.171 216 W CA 0.045 57.431 57.345 0.068 0.000 1.862 216 W CB 0.010 29.495 29.460 0.042 0.000 1.048 216 W HN -0.178 nan 8.180 nan 0.000 0.726 217 S N -0.640 115.204 115.700 0.240 0.000 2.634 217 S HA 0.537 5.013 4.470 0.010 0.000 0.296 217 S C 0.657 175.334 174.600 0.127 0.000 1.104 217 S CA -0.246 58.052 58.200 0.162 0.000 0.920 217 S CB 1.918 65.204 63.200 0.145 0.000 1.111 217 S HN -0.023 nan 8.310 nan 0.000 0.493 218 T N 0.454 115.076 114.554 0.113 0.000 2.966 218 T HA 0.174 4.530 4.350 0.010 0.000 0.254 218 T C 0.513 175.303 174.700 0.151 0.000 0.961 218 T CA 0.256 62.424 62.100 0.114 0.000 0.915 218 T CB -0.212 68.704 68.868 0.079 0.000 1.186 218 T HN 0.767 nan 8.240 nan 0.000 0.505 219 S N 2.155 117.933 115.700 0.130 0.000 2.515 219 S HA 0.136 4.612 4.470 0.010 0.000 0.285 219 S C 0.766 175.468 174.600 0.169 0.000 1.265 219 S CA -0.620 57.664 58.200 0.139 0.000 1.079 219 S CB 0.263 63.516 63.200 0.089 0.000 0.877 219 S HN 0.288 nan 8.310 nan 0.000 0.493 220 Y N 3.282 123.608 120.300 0.043 0.000 2.163 220 Y HA -0.041 4.513 4.550 0.006 0.000 0.288 220 Y C 2.102 177.982 175.900 -0.033 0.000 1.136 220 Y CA 1.801 59.877 58.100 -0.039 0.000 1.147 220 Y CB -0.425 37.887 38.460 -0.246 0.000 0.987 220 Y HN 0.843 nan 8.280 nan 0.000 0.509 221 E N -0.703 119.506 120.200 0.015 0.000 2.333 221 E HA -0.116 4.240 4.350 0.010 0.000 0.198 221 E C 1.617 178.182 176.600 -0.057 0.000 1.007 221 E CA 0.760 57.131 56.400 -0.049 0.000 0.845 221 E CB -0.130 29.582 29.700 0.021 0.000 0.766 221 E HN 0.485 nan 8.360 nan 0.000 0.507 222 A N 0.232 123.036 122.820 -0.026 0.000 2.431 222 A HA 0.131 4.457 4.320 0.010 0.000 0.239 222 A C 1.305 178.874 177.584 -0.024 0.000 1.230 222 A CA -0.174 51.853 52.037 -0.016 0.000 0.928 222 A CB 0.346 19.355 19.000 0.015 0.000 1.006 222 A HN 0.006 nan 8.150 nan 0.000 0.520 223 N N -0.398 118.270 118.700 -0.054 0.000 2.388 223 N HA -0.006 4.740 4.740 0.010 0.000 0.176 223 N C 1.713 177.145 175.510 -0.130 0.000 1.062 223 N CA 1.484 54.505 53.050 -0.048 0.000 0.895 223 N CB 0.551 39.053 38.487 0.025 0.000 1.018 223 N HN 0.425 nan 8.380 nan 0.000 0.456 224 V N -2.600 117.165 119.914 -0.248 0.000 2.492 224 V HA 0.073 4.199 4.120 0.010 0.000 0.241 224 V C 1.805 177.826 176.094 -0.121 0.000 1.041 224 V CA 1.239 63.397 62.300 -0.237 0.000 1.057 224 V CB -1.155 30.431 31.823 -0.395 0.000 0.711 224 V HN -0.031 nan 8.190 nan 0.000 0.468 225 T N 1.470 115.960 114.554 -0.107 0.000 2.969 225 T HA -0.066 4.290 4.350 0.010 0.000 0.271 225 T C 1.564 176.244 174.700 -0.034 0.000 1.127 225 T CA 1.828 63.895 62.100 -0.055 0.000 1.102 225 T CB -0.299 68.544 68.868 -0.041 0.000 0.855 225 T HN 0.290 nan 8.240 nan 0.000 0.536 226 L N 0.264 121.463 121.223 -0.040 0.000 2.327 226 L HA 0.163 4.509 4.340 0.010 0.000 0.192 226 L C 2.484 179.348 176.870 -0.010 0.000 1.158 226 L CA 1.150 55.977 54.840 -0.023 0.000 0.813 226 L CB -0.938 41.108 42.059 -0.022 0.000 1.021 226 L HN 0.083 nan 8.230 nan 0.000 0.481 227 V N -0.489 119.417 119.914 -0.013 0.000 2.427 227 V HA -0.181 3.945 4.120 0.010 0.000 0.248 227 V C 2.605 178.762 176.094 0.105 0.000 1.051 227 V CA 1.083 63.398 62.300 0.024 0.000 1.048 227 V CB -0.472 31.367 31.823 0.027 0.000 0.666 227 V HN 0.220 nan 8.190 nan 0.000 0.456 228 V N -0.200 119.744 119.914 0.050 0.000 2.270 228 V HA -0.214 3.912 4.120 0.010 0.000 0.245 228 V C 2.641 178.769 176.094 0.056 0.000 1.043 228 V CA 2.279 64.613 62.300 0.058 0.000 1.014 228 V CB -0.594 31.234 31.823 0.009 0.000 0.645 228 V HN 0.536 nan 8.190 nan 0.000 0.447 229 S N 0.352 116.071 115.700 0.032 0.000 2.387 229 S HA -0.249 4.227 4.470 0.010 0.000 0.230 229 S C 2.149 176.781 174.600 0.053 0.000 1.035 229 S CA 2.196 60.413 58.200 0.029 0.000 1.014 229 S CB -0.456 62.751 63.200 0.012 0.000 0.836 229 S HN 0.898 nan 8.310 nan 0.000 0.466 230 T N 0.238 114.848 114.554 0.093 0.000 2.904 230 T HA 0.052 4.408 4.350 0.010 0.000 0.267 230 T C 1.731 176.536 174.700 0.174 0.000 1.059 230 T CA 0.836 63.027 62.100 0.151 0.000 1.137 230 T CB -0.440 68.531 68.868 0.172 0.000 0.879 230 T HN 0.225 nan 8.240 nan 0.000 0.467 231 L N 1.068 122.383 121.223 0.153 0.000 2.046 231 L HA 0.147 4.493 4.340 0.010 0.000 0.208 231 L C 2.303 179.077 176.870 -0.161 0.000 1.077 231 L CA 1.213 55.903 54.840 -0.251 0.000 0.747 231 L CB -0.914 41.089 42.059 -0.093 0.000 0.896 231 L HN 0.312 nan 8.230 nan 0.000 0.432 232 I N -0.249 120.303 120.570 -0.030 0.000 2.087 232 I HA -0.430 3.746 4.170 0.010 0.000 0.240 232 I C 2.589 178.700 176.117 -0.010 0.000 1.054 232 I CA 1.709 63.003 61.300 -0.011 0.000 1.311 232 I CB -0.613 37.390 38.000 0.005 0.000 1.024 232 I HN 0.424 nan 8.210 nan 0.000 0.402 233 A N -0.378 122.456 122.820 0.023 0.000 1.958 233 A HA -0.358 3.968 4.320 0.010 0.000 0.221 233 A C 2.096 179.766 177.584 0.144 0.000 1.178 233 A CA 2.453 54.537 52.037 0.079 0.000 0.642 233 A CB -1.164 17.916 19.000 0.133 0.000 0.816 233 A HN 0.645 nan 8.150 nan 0.000 0.453 234 H N -0.313 118.705 119.070 -0.087 0.000 2.389 234 H HA -0.013 4.549 4.556 0.010 0.000 0.299 234 H C 1.700 176.948 175.328 -0.133 0.000 1.081 234 H CA 1.905 57.843 56.048 -0.184 0.000 1.345 234 H CB -0.225 29.146 29.762 -0.652 0.000 1.393 234 H HN 0.473 nan 8.280 nan 0.000 0.520 235 I N 0.203 120.716 120.570 -0.094 0.000 2.286 235 I HA -0.234 3.942 4.170 0.010 0.000 0.248 235 I C 2.717 178.797 176.117 -0.062 0.000 1.115 235 I CA 0.924 62.211 61.300 -0.021 0.000 1.392 235 I CB -0.483 37.547 38.000 0.051 0.000 1.065 235 I HN 0.396 nan 8.210 nan 0.000 0.418 236 A N 0.837 123.603 122.820 -0.090 0.000 1.940 236 A HA -0.205 4.121 4.320 0.010 0.000 0.219 236 A C 2.062 179.455 177.584 -0.319 0.000 1.176 236 A CA 1.752 53.668 52.037 -0.201 0.000 0.631 236 A CB -0.867 17.980 19.000 -0.255 0.000 0.814 236 A HN 0.364 nan 8.150 nan 0.000 0.446 237 F N -0.596 119.223 119.950 -0.218 0.000 2.147 237 F HA -0.018 4.515 4.527 0.009 0.000 0.291 237 F C 2.150 177.813 175.800 -0.230 0.000 1.093 237 F CA 1.238 59.093 58.000 -0.242 0.000 1.263 237 F CB -0.751 38.062 39.000 -0.313 0.000 1.036 237 F HN 0.313 nan 8.300 nan 0.000 0.481 238 N N 0.819 119.448 118.700 -0.118 0.000 2.132 238 N HA -0.238 4.508 4.740 0.010 0.000 0.191 238 N C 1.695 177.204 175.510 -0.002 0.000 1.015 238 N CA 1.627 54.653 53.050 -0.039 0.000 0.864 238 N CB -0.317 38.227 38.487 0.095 0.000 1.006 238 N HN 0.279 nan 8.380 nan 0.000 0.430 239 I N -0.689 119.862 120.570 -0.032 0.000 2.406 239 I HA -0.119 4.057 4.170 0.010 0.000 0.249 239 I C 1.917 177.993 176.117 -0.068 0.000 1.122 239 I CA 0.234 61.509 61.300 -0.043 0.000 1.431 239 I CB -0.059 37.911 38.000 -0.050 0.000 1.087 239 I HN 0.235 nan 8.210 nan 0.000 0.424 240 L N -0.020 121.141 121.223 -0.103 0.000 2.079 240 L HA -0.199 4.147 4.340 0.010 0.000 0.210 240 L C 2.215 179.045 176.870 -0.067 0.000 1.081 240 L CA 1.805 56.575 54.840 -0.116 0.000 0.752 240 L CB -0.251 41.696 42.059 -0.186 0.000 0.896 240 L HN 0.001 nan 8.230 nan 0.000 0.433 241 V N -0.932 118.964 119.914 -0.030 0.000 2.500 241 V HA -0.163 3.963 4.120 0.010 0.000 0.243 241 V C 2.383 178.461 176.094 -0.026 0.000 1.039 241 V CA 1.492 63.802 62.300 0.017 0.000 1.053 241 V CB -0.341 31.526 31.823 0.074 0.000 0.695 241 V HN 0.522 nan 8.190 nan 0.000 0.463 242 E N -0.283 119.893 120.200 -0.040 0.000 2.333 242 E HA -0.202 4.154 4.350 0.010 0.000 0.198 242 E C 2.066 178.606 176.600 -0.100 0.000 1.007 242 E CA 1.435 57.791 56.400 -0.073 0.000 0.845 242 E CB 0.084 29.757 29.700 -0.044 0.000 0.766 242 E HN 0.549 nan 8.360 nan 0.000 0.507 243 T N 0.456 114.961 114.554 -0.082 0.000 2.770 243 T HA -0.008 4.348 4.350 0.010 0.000 0.258 243 T C 1.144 175.791 174.700 -0.090 0.000 1.039 243 T CA 0.531 62.584 62.100 -0.079 0.000 1.143 243 T CB -0.054 68.775 68.868 -0.065 0.000 0.866 243 T HN 0.160 nan 8.240 nan 0.000 0.428 244 N N 1.657 120.307 118.700 -0.084 0.000 2.652 244 N HA 0.213 4.959 4.740 0.010 0.000 0.259 244 N C -1.161 174.235 175.510 -0.190 0.000 1.240 244 N CA 0.124 53.129 53.050 -0.075 0.000 0.951 244 N CB 0.098 38.584 38.487 -0.002 0.000 1.281 244 N HN 0.160 nan 8.380 nan 0.000 0.507 245 L N 0.645 121.704 121.223 -0.274 0.000 2.666 245 L HA 0.353 4.699 4.340 0.010 0.000 0.259 245 L C -2.436 174.200 176.870 -0.391 0.000 0.919 245 L CA -1.418 53.111 54.840 -0.518 0.000 0.927 245 L CB 2.410 44.099 42.059 -0.617 0.000 1.423 245 L HN -0.042 nan 8.230 nan 0.000 0.426 246 P HA 0.229 nan 4.420 nan 0.000 0.277 246 P C -0.978 176.200 177.300 -0.203 0.000 1.271 246 P CA -0.533 62.434 63.100 -0.221 0.000 0.795 246 P CB 0.610 32.246 31.700 -0.106 0.000 1.101 247 K N 1.013 121.346 120.400 -0.113 0.000 2.278 247 K HA 0.117 4.443 4.320 0.010 0.000 0.237 247 K C 0.286 176.827 176.600 -0.099 0.000 1.229 247 K CA 0.140 56.364 56.287 -0.105 0.000 1.155 247 K CB -1.505 30.956 32.500 -0.064 0.000 1.590 247 K HN 0.525 nan 8.250 nan 0.000 0.290 248 T N -0.169 114.267 114.554 -0.196 0.000 2.849 248 T HA 0.026 4.382 4.350 0.010 0.000 0.289 248 T C -1.034 173.537 174.700 -0.214 0.000 1.010 248 T CA -0.851 61.044 62.100 -0.340 0.000 1.161 248 T CB 0.545 68.892 68.868 -0.868 0.000 0.989 248 T HN 0.238 nan 8.240 nan 0.000 0.523 249 P HA 0.135 nan 4.420 nan 0.000 0.249 249 P C -0.210 177.160 177.300 0.117 0.000 1.229 249 P CA 0.208 63.349 63.100 0.068 0.000 0.788 249 P CB -0.214 31.572 31.700 0.143 0.000 1.072 250 Y N -2.090 118.236 120.300 0.044 0.000 2.753 250 Y HA 0.789 5.345 4.550 0.010 0.000 0.324 250 Y C -0.151 175.793 175.900 0.074 0.000 1.147 250 Y CA -2.413 55.716 58.100 0.048 0.000 1.173 250 Y CB 0.072 38.563 38.460 0.052 0.000 1.361 250 Y HN -0.349 nan 8.280 nan 0.000 0.545 251 M N 2.346 122.089 119.600 0.239 0.000 2.205 251 M HA 0.427 4.913 4.480 0.010 0.000 0.344 251 M C -0.678 175.861 176.300 0.397 0.000 1.085 251 M CA -0.473 54.944 55.300 0.196 0.000 1.001 251 M CB 1.244 33.987 32.600 0.240 0.000 1.626 251 M HN 0.858 nan 8.290 nan 0.000 0.442 252 T N 2.541 117.262 114.554 0.279 0.000 2.813 252 T HA 0.113 4.469 4.350 0.010 0.000 0.297 252 T C 0.622 175.656 174.700 0.555 0.000 1.036 252 T CA -0.260 62.107 62.100 0.445 0.000 1.044 252 T CB 0.354 69.379 68.868 0.261 0.000 0.993 252 T HN 0.695 nan 8.240 nan 0.000 0.535 253 Y N 1.858 122.437 120.300 0.465 0.000 2.184 253 Y HA -0.076 4.481 4.550 0.010 0.000 0.290 253 Y C 2.651 178.536 175.900 -0.026 0.000 1.129 253 Y CA 2.095 60.157 58.100 -0.063 0.000 1.144 253 Y CB -1.060 37.535 38.460 0.224 0.000 0.995 253 Y HN 0.794 nan 8.280 nan 0.000 0.513 254 T N -2.145 112.461 114.554 0.087 0.000 3.055 254 T HA 0.058 4.414 4.350 0.010 0.000 0.265 254 T C 2.117 176.838 174.700 0.035 0.000 1.111 254 T CA 0.712 62.801 62.100 -0.018 0.000 1.118 254 T CB -0.878 68.120 68.868 0.217 0.000 0.909 254 T HN 0.426 nan 8.240 nan 0.000 0.501 255 G N 1.226 110.088 108.800 0.103 0.000 2.422 255 G HA2 0.128 4.094 3.960 0.010 0.000 0.218 255 G HA3 0.128 4.094 3.960 0.010 0.000 0.218 255 G C 1.687 176.651 174.900 0.108 0.000 1.140 255 G CA 0.600 45.763 45.100 0.104 0.000 0.775 255 G HN 0.644 nan 8.290 nan 0.000 0.545 256 A N 1.724 124.553 122.820 0.014 0.000 1.825 256 A HA 0.022 4.348 4.320 0.010 0.000 0.214 256 A C 2.431 180.018 177.584 0.005 0.000 1.206 256 A CA 1.602 53.636 52.037 -0.004 0.000 0.609 256 A CB -0.652 18.213 19.000 -0.226 0.000 0.851 256 A HN 0.686 nan 8.150 nan 0.000 0.445 257 I N -2.095 118.340 120.570 -0.226 0.000 2.335 257 I HA -0.186 3.990 4.170 0.010 0.000 0.251 257 I C 2.251 178.371 176.117 0.005 0.000 1.129 257 I CA 1.897 63.086 61.300 -0.186 0.000 1.402 257 I CB -0.343 37.445 38.000 -0.352 0.000 1.069 257 I HN 0.333 nan 8.210 nan 0.000 0.424 258 I N 0.271 120.885 120.570 0.072 0.000 2.361 258 I HA -0.278 3.898 4.170 0.010 0.000 0.251 258 I C 2.331 178.701 176.117 0.423 0.000 1.133 258 I CA 1.576 63.006 61.300 0.216 0.000 1.413 258 I CB -0.057 38.045 38.000 0.171 0.000 1.073 258 I HN 0.380 nan 8.210 nan 0.000 0.424 259 F N 0.262 120.351 119.950 0.231 0.000 2.317 259 F HA -0.091 4.443 4.527 0.011 0.000 0.293 259 F C 2.260 178.211 175.800 0.251 0.000 1.085 259 F CA 0.914 59.096 58.000 0.303 0.000 1.390 259 F CB -0.177 38.905 39.000 0.136 0.000 1.077 259 F HN -0.077 nan 8.300 nan 0.000 0.517 260 M N 0.231 119.942 119.600 0.185 0.000 2.149 260 M HA -0.201 4.285 4.480 0.010 0.000 0.261 260 M C 1.830 178.168 176.300 0.063 0.000 1.064 260 M CA 1.711 57.065 55.300 0.090 0.000 1.102 260 M CB -0.436 32.196 32.600 0.054 0.000 1.369 260 M HN 0.197 nan 8.290 nan 0.000 0.408 261 I N 0.319 120.899 120.570 0.017 0.000 2.163 261 I HA -0.293 3.883 4.170 0.010 0.000 0.243 261 I C 2.200 178.303 176.117 -0.024 0.000 1.085 261 I CA 1.534 62.798 61.300 -0.061 0.000 1.347 261 I CB -1.997 35.870 38.000 -0.222 0.000 1.044 261 I HN 0.299 nan 8.210 nan 0.000 0.408 262 Y N 0.411 120.586 120.300 -0.209 0.000 2.173 262 Y HA -0.290 4.266 4.550 0.010 0.000 0.282 262 Y C 2.390 178.284 175.900 -0.010 0.000 1.192 262 Y CA 1.226 59.203 58.100 -0.206 0.000 1.176 262 Y CB -0.509 37.770 38.460 -0.302 0.000 0.969 262 Y HN 0.097 nan 8.280 nan 0.000 0.519 263 L N -1.738 119.574 121.223 0.147 0.000 1.994 263 L HA -0.211 4.135 4.340 0.010 0.000 0.208 263 L C 2.069 179.133 176.870 0.323 0.000 1.071 263 L CA 1.591 56.556 54.840 0.209 0.000 0.745 263 L CB -1.770 40.387 42.059 0.164 0.000 0.892 263 L HN 0.142 nan 8.230 nan 0.000 0.431 264 F N -1.757 118.253 119.950 0.100 0.000 2.373 264 F HA -0.204 4.329 4.527 0.010 0.000 0.300 264 F C 2.229 178.087 175.800 0.097 0.000 1.080 264 F CA 0.721 58.748 58.000 0.046 0.000 1.417 264 F CB -0.874 38.169 39.000 0.071 0.000 1.070 264 F HN 0.078 nan 8.300 nan 0.000 0.546 265 Y N -2.756 117.668 120.300 0.207 0.000 2.397 265 Y HA -0.064 4.491 4.550 0.010 0.000 0.292 265 Y C 2.207 178.252 175.900 0.241 0.000 1.115 265 Y CA 0.536 58.728 58.100 0.153 0.000 1.208 265 Y CB -0.535 37.935 38.460 0.017 0.000 1.046 265 Y HN 0.000 nan 8.280 nan 0.000 0.552 266 F N 0.209 120.311 119.950 0.253 0.000 2.053 266 F HA -0.170 4.364 4.527 0.012 0.000 0.292 266 F C 2.506 178.421 175.800 0.191 0.000 1.125 266 F CA 1.691 59.802 58.000 0.185 0.000 1.193 266 F CB -0.900 38.176 39.000 0.127 0.000 0.996 266 F HN -0.124 nan 8.300 nan 0.000 0.470 267 V N -0.446 119.632 119.914 0.273 0.000 2.568 267 V HA -0.153 3.973 4.120 0.010 0.000 0.253 267 V C 2.226 178.591 176.094 0.452 0.000 1.072 267 V CA 1.530 63.968 62.300 0.231 0.000 1.084 267 V CB -1.960 29.943 31.823 0.133 0.000 0.676 267 V HN 0.383 nan 8.190 nan 0.000 0.469 268 A N 0.497 123.651 122.820 0.556 0.000 1.845 268 A HA -0.095 4.231 4.320 0.010 0.000 0.215 268 A C 2.415 180.204 177.584 0.342 0.000 1.195 268 A CA 2.223 54.669 52.037 0.683 0.000 0.616 268 A CB -1.098 18.226 19.000 0.539 0.000 0.832 268 A HN 0.447 nan 8.150 nan 0.000 0.443 269 V N 0.403 120.435 119.914 0.196 0.000 2.392 269 V HA -0.259 3.867 4.120 0.010 0.000 0.249 269 V C 2.446 178.565 176.094 0.041 0.000 1.059 269 V CA 1.770 64.122 62.300 0.086 0.000 1.051 269 V CB -0.630 31.209 31.823 0.027 0.000 0.658 269 V HN 0.509 nan 8.190 nan 0.000 0.455 270 I N -0.150 120.405 120.570 -0.025 0.000 2.127 270 I HA -0.205 3.971 4.170 0.010 0.000 0.241 270 I C 2.612 178.766 176.117 0.061 0.000 1.075 270 I CA 1.730 63.008 61.300 -0.037 0.000 1.334 270 I CB -1.131 36.834 38.000 -0.058 0.000 1.040 270 I HN 0.457 nan 8.210 nan 0.000 0.405 271 E N 1.020 121.288 120.200 0.112 0.000 2.012 271 E HA -0.206 4.150 4.350 0.010 0.000 0.197 271 E C 2.315 178.984 176.600 0.115 0.000 1.007 271 E CA 2.582 59.022 56.400 0.066 0.000 0.816 271 E CB -0.389 29.296 29.700 -0.024 0.000 0.762 271 E HN 0.342 nan 8.360 nan 0.000 0.451 272 V N -0.120 119.910 119.914 0.195 0.000 2.380 272 V HA -0.241 3.885 4.120 0.010 0.000 0.251 272 V C 2.269 178.546 176.094 0.306 0.000 1.063 272 V CA 2.617 65.061 62.300 0.241 0.000 1.055 272 V CB -1.329 30.625 31.823 0.220 0.000 0.657 272 V HN 0.161 nan 8.190 nan 0.000 0.455 273 T N -0.186 114.527 114.554 0.264 0.000 2.777 273 T HA -0.088 4.268 4.350 0.010 0.000 0.266 273 T C 1.943 176.720 174.700 0.129 0.000 1.040 273 T CA 1.782 64.025 62.100 0.238 0.000 1.141 273 T CB -0.165 68.795 68.868 0.153 0.000 0.868 273 T HN 0.359 nan 8.240 nan 0.000 0.444 274 V N 1.543 121.518 119.914 0.102 0.000 2.307 274 V HA -0.084 4.042 4.120 0.010 0.000 0.245 274 V C 2.341 178.474 176.094 0.065 0.000 1.045 274 V CA 1.450 63.798 62.300 0.081 0.000 1.024 274 V CB -0.464 31.385 31.823 0.044 0.000 0.651 274 V HN 0.498 nan 8.190 nan 0.000 0.449 275 Q N -1.274 118.559 119.800 0.056 0.000 2.594 275 Q HA -0.222 4.124 4.340 0.010 0.000 0.215 275 Q C 1.214 177.263 176.000 0.081 0.000 0.962 275 Q CA 1.278 57.104 55.803 0.039 0.000 1.003 275 Q CB -0.130 28.630 28.738 0.037 0.000 1.000 275 Q HN 0.873 nan 8.270 nan 0.000 0.571 276 H N -1.938 117.096 119.070 -0.060 0.000 1.920 276 H HA 0.018 4.578 4.556 0.007 0.000 0.186 276 H C 0.163 175.445 175.328 -0.077 0.000 0.924 276 H CA 0.000 55.963 56.048 -0.142 0.000 1.039 276 H CB -0.125 29.389 29.762 -0.414 0.000 1.126 276 H HN 0.255 nan 8.280 nan 0.000 0.379 277 Y N 0.841 121.103 120.300 -0.063 0.000 2.572 277 Y HA 0.147 4.702 4.550 0.009 0.000 0.340 277 Y C 0.378 176.225 175.900 -0.088 0.000 1.224 277 Y CA 0.448 58.496 58.100 -0.086 0.000 1.260 277 Y CB 0.059 38.497 38.460 -0.036 0.000 1.078 277 Y HN 0.297 nan 8.280 nan 0.000 0.491 278 L N -0.048 121.106 121.223 -0.115 0.000 3.519 278 L HA 0.272 4.618 4.340 0.010 0.000 0.323 278 L C 0.529 177.310 176.870 -0.148 0.000 1.289 278 L CA 0.138 54.894 54.840 -0.139 0.000 1.039 278 L CB 0.256 42.278 42.059 -0.063 0.000 1.438 278 L HN 0.004 nan 8.230 nan 0.000 0.619 279 K N -1.583 118.699 120.400 -0.196 0.000 2.588 279 K HA 0.172 4.498 4.320 0.010 0.000 0.216 279 K C 1.158 177.608 176.600 -0.251 0.000 1.382 279 K CA 0.959 57.132 56.287 -0.189 0.000 1.008 279 K CB 0.897 33.309 32.500 -0.147 0.000 1.138 279 K HN 0.174 nan 8.250 nan 0.000 0.619 280 V N -1.370 118.350 119.914 -0.324 0.000 2.949 280 V HA 0.231 4.357 4.120 0.010 0.000 0.245 280 V C 0.374 176.313 176.094 -0.257 0.000 1.086 280 V CA 0.028 62.150 62.300 -0.298 0.000 1.097 280 V CB 0.063 31.687 31.823 -0.331 0.000 0.762 280 V HN 0.009 nan 8.190 nan 0.000 0.470 281 E N 2.131 122.135 120.200 -0.327 0.000 2.324 281 E HA 0.209 4.565 4.350 0.010 0.000 0.271 281 E C -0.037 176.441 176.600 -0.204 0.000 1.028 281 E CA 0.107 56.329 56.400 -0.298 0.000 0.890 281 E CB 1.294 30.760 29.700 -0.390 0.000 1.004 281 E HN 0.360 nan 8.360 nan 0.000 0.431 282 S N 3.211 118.818 115.700 -0.155 0.000 4.027 282 S HA -0.052 4.424 4.470 0.010 0.000 0.188 282 S C 0.593 175.129 174.600 -0.107 0.000 1.230 282 S CA 0.396 58.525 58.200 -0.118 0.000 0.920 282 S CB -0.377 62.768 63.200 -0.092 0.000 1.577 282 S HN 0.379 nan 8.310 nan 0.000 0.445 283 Q N 1.596 121.327 119.800 -0.116 0.000 2.632 283 Q HA 0.217 4.563 4.340 0.010 0.000 0.352 283 Q C -2.443 173.502 176.000 -0.092 0.000 0.821 283 Q CA -1.402 54.342 55.803 -0.098 0.000 1.060 283 Q CB 0.624 29.300 28.738 -0.103 0.000 1.429 283 Q HN 0.230 nan 8.270 nan 0.000 0.391 284 P HA -0.026 nan 4.420 nan 0.000 0.239 284 P C 0.900 178.156 177.300 -0.073 0.000 1.184 284 P CA 0.907 63.959 63.100 -0.079 0.000 0.760 284 P CB 0.184 31.841 31.700 -0.070 0.000 0.884 285 A N 0.188 122.966 122.820 -0.070 0.000 1.892 285 A HA -0.259 4.067 4.320 0.010 0.000 0.218 285 A C 2.382 179.922 177.584 -0.073 0.000 1.188 285 A CA 1.990 53.988 52.037 -0.066 0.000 0.631 285 A CB -0.898 18.066 19.000 -0.060 0.000 0.822 285 A HN 0.059 nan 8.150 nan 0.000 0.447 286 R N -0.940 119.515 120.500 -0.076 0.000 2.100 286 R HA 0.241 4.587 4.340 0.010 0.000 0.220 286 R C 2.327 178.572 176.300 -0.092 0.000 1.091 286 R CA 1.259 57.311 56.100 -0.080 0.000 0.986 286 R CB -0.652 29.604 30.300 -0.074 0.000 0.888 286 R HN 0.449 nan 8.270 nan 0.000 0.444 287 A N 0.656 123.423 122.820 -0.089 0.000 1.837 287 A HA -0.166 4.160 4.320 0.010 0.000 0.216 287 A C 2.062 179.578 177.584 -0.113 0.000 1.210 287 A CA 2.035 54.017 52.037 -0.091 0.000 0.632 287 A CB -1.353 17.601 19.000 -0.077 0.000 0.843 287 A HN 0.403 nan 8.150 nan 0.000 0.448 288 A N -1.222 121.535 122.820 -0.106 0.000 2.258 288 A HA 0.270 4.596 4.320 0.010 0.000 0.206 288 A C 1.972 179.470 177.584 -0.144 0.000 1.222 288 A CA 1.391 53.352 52.037 -0.127 0.000 0.822 288 A CB -0.581 18.359 19.000 -0.100 0.000 0.804 288 A HN 0.503 nan 8.150 nan 0.000 0.483 289 S N -0.624 114.995 115.700 -0.136 0.000 2.384 289 S HA 0.068 4.544 4.470 0.010 0.000 0.217 289 S C 1.821 176.313 174.600 -0.179 0.000 1.041 289 S CA 0.633 58.750 58.200 -0.139 0.000 0.948 289 S CB -0.304 62.831 63.200 -0.108 0.000 0.872 289 S HN 0.505 nan 8.310 nan 0.000 0.512 290 I N 1.574 122.037 120.570 -0.177 0.000 2.099 290 I HA -0.222 3.954 4.170 0.010 0.000 0.239 290 I C 2.496 178.407 176.117 -0.343 0.000 1.066 290 I CA 1.713 62.878 61.300 -0.226 0.000 1.324 290 I CB -0.858 37.032 38.000 -0.183 0.000 1.037 290 I HN 0.342 nan 8.210 nan 0.000 0.401 291 T N 0.376 114.736 114.554 -0.323 0.000 2.653 291 T HA -0.255 4.101 4.350 0.010 0.000 0.268 291 T C 2.073 176.453 174.700 -0.533 0.000 1.035 291 T CA 1.261 63.109 62.100 -0.421 0.000 1.154 291 T CB -0.322 68.393 68.868 -0.255 0.000 0.862 291 T HN 0.170 nan 8.240 nan 0.000 0.441 292 R N 0.993 121.251 120.500 -0.403 0.000 2.127 292 R HA 0.056 4.402 4.340 0.010 0.000 0.238 292 R C 2.494 178.549 176.300 -0.409 0.000 1.134 292 R CA 1.570 57.431 56.100 -0.399 0.000 0.975 292 R CB -0.953 29.190 30.300 -0.260 0.000 0.865 292 R HN 0.489 nan 8.270 nan 0.000 0.447 293 A N -0.444 122.146 122.820 -0.383 0.000 1.843 293 A HA -0.055 4.271 4.320 0.010 0.000 0.213 293 A C 2.321 179.635 177.584 -0.449 0.000 1.202 293 A CA 1.460 53.297 52.037 -0.334 0.000 0.607 293 A CB -0.711 18.135 19.000 -0.256 0.000 0.847 293 A HN 0.315 nan 8.150 nan 0.000 0.445 294 S N -0.007 115.280 115.700 -0.688 0.000 2.389 294 S HA -0.276 4.200 4.470 0.010 0.000 0.231 294 S C 1.933 175.959 174.600 -0.957 0.000 1.052 294 S CA 1.798 59.338 58.200 -1.100 0.000 1.053 294 S CB -0.472 61.515 63.200 -2.023 0.000 0.886 294 S HN 0.583 nan 8.310 nan 0.000 0.456 295 R N -0.046 119.946 120.500 -0.848 0.000 2.244 295 R HA -0.124 4.222 4.340 0.010 0.000 0.252 295 R C 1.505 177.701 176.300 -0.173 0.000 1.177 295 R CA 1.187 56.994 56.100 -0.488 0.000 1.004 295 R CB -0.273 29.561 30.300 -0.777 0.000 0.873 295 R HN 0.376 nan 8.270 nan 0.000 0.469 296 I N -1.153 119.291 120.570 -0.211 0.000 3.136 296 I HA 0.081 4.257 4.170 0.010 0.000 0.262 296 I C 2.349 178.435 176.117 -0.051 0.000 1.132 296 I CA 0.653 61.898 61.300 -0.092 0.000 1.450 296 I CB -1.356 36.596 38.000 -0.081 0.000 1.315 296 I HN 0.021 nan 8.210 nan 0.000 0.460 297 A N 1.406 124.187 122.820 -0.064 0.000 1.881 297 A HA -0.278 4.049 4.320 0.010 0.000 0.219 297 A C 2.341 180.032 177.584 0.178 0.000 1.215 297 A CA 2.000 54.069 52.037 0.052 0.000 0.648 297 A CB -1.380 17.659 19.000 0.065 0.000 0.832 297 A HN 0.336 nan 8.150 nan 0.000 0.455 298 F N 0.129 119.964 119.950 -0.192 0.000 2.025 298 F HA -0.168 4.366 4.527 0.011 0.000 0.297 298 F C -0.079 175.678 175.800 -0.072 0.000 1.132 298 F CA 1.824 59.709 58.000 -0.192 0.000 1.191 298 F CB -1.229 37.543 39.000 -0.380 0.000 0.963 298 F HN 0.213 nan 8.300 nan 0.000 0.481 299 P HA -0.136 nan 4.420 nan 0.000 0.218 299 P C 1.665 179.135 177.300 0.283 0.000 1.148 299 P CA 1.194 64.342 63.100 0.080 0.000 0.822 299 P CB -0.017 31.647 31.700 -0.059 0.000 0.784 300 V N -0.471 119.558 119.914 0.191 0.000 2.255 300 V HA -0.186 3.940 4.120 0.010 0.000 0.243 300 V C 2.459 178.698 176.094 0.241 0.000 1.038 300 V CA 1.650 64.059 62.300 0.180 0.000 1.008 300 V CB -1.240 30.645 31.823 0.103 0.000 0.645 300 V HN -0.083 nan 8.190 nan 0.000 0.449 301 V N -0.170 119.893 119.914 0.249 0.000 2.313 301 V HA -0.353 3.773 4.120 0.010 0.000 0.253 301 V C 2.116 178.493 176.094 0.472 0.000 1.070 301 V CA 2.749 65.214 62.300 0.275 0.000 1.057 301 V CB -0.854 31.063 31.823 0.158 0.000 0.653 301 V HN 0.553 nan 8.190 nan 0.000 0.450 302 F N 0.280 120.556 119.950 0.543 0.000 2.000 302 F HA -0.196 4.337 4.527 0.011 0.000 0.295 302 F C 2.241 178.146 175.800 0.174 0.000 1.159 302 F CA 2.152 60.371 58.000 0.364 0.000 1.171 302 F CB -0.586 38.657 39.000 0.404 0.000 0.971 302 F HN 0.063 nan 8.300 nan 0.000 0.479 303 L N -0.171 121.264 121.223 0.353 0.000 2.129 303 L HA -0.233 4.113 4.340 0.010 0.000 0.212 303 L C 2.219 179.113 176.870 0.041 0.000 1.087 303 L CA 1.373 56.308 54.840 0.159 0.000 0.757 303 L CB -0.542 41.662 42.059 0.241 0.000 0.896 303 L HN 0.382 nan 8.230 nan 0.000 0.434 304 L N -0.159 121.118 121.223 0.090 0.000 2.017 304 L HA -0.151 4.195 4.340 0.010 0.000 0.208 304 L C 2.643 179.526 176.870 0.023 0.000 1.073 304 L CA 2.003 56.879 54.840 0.059 0.000 0.745 304 L CB -0.697 41.416 42.059 0.089 0.000 0.894 304 L HN 0.314 nan 8.230 nan 0.000 0.432 305 A N -1.001 121.828 122.820 0.015 0.000 1.972 305 A HA -0.215 4.111 4.320 0.010 0.000 0.219 305 A C 2.053 179.572 177.584 -0.107 0.000 1.169 305 A CA 1.981 54.011 52.037 -0.011 0.000 0.635 305 A CB -0.788 18.238 19.000 0.043 0.000 0.810 305 A HN 0.570 nan 8.150 nan 0.000 0.446 306 N N -0.260 118.292 118.700 -0.246 0.000 2.171 306 N HA -0.021 4.726 4.740 0.010 0.000 0.184 306 N C 1.494 176.976 175.510 -0.047 0.000 1.021 306 N CA 1.301 54.218 53.050 -0.222 0.000 0.854 306 N CB -0.314 37.965 38.487 -0.346 0.000 0.994 306 N HN 0.492 nan 8.380 nan 0.000 0.426 307 I N 0.457 121.014 120.570 -0.022 0.000 2.163 307 I HA -0.264 3.912 4.170 0.010 0.000 0.243 307 I C 1.505 177.683 176.117 0.101 0.000 1.085 307 I CA 0.736 62.058 61.300 0.037 0.000 1.347 307 I CB -0.185 37.825 38.000 0.016 0.000 1.044 307 I HN 0.147 nan 8.210 nan 0.000 0.408 308 I N -0.212 120.402 120.570 0.073 0.000 2.127 308 I HA -0.282 3.894 4.170 0.010 0.000 0.241 308 I C 2.428 178.679 176.117 0.224 0.000 1.075 308 I CA 1.636 63.008 61.300 0.120 0.000 1.334 308 I CB -1.339 36.711 38.000 0.083 0.000 1.040 308 I HN 0.196 nan 8.210 nan 0.000 0.405 309 L N 0.924 122.242 121.223 0.157 0.000 1.973 309 L HA -0.105 4.241 4.340 0.010 0.000 0.208 309 L C 2.639 179.705 176.870 0.326 0.000 1.073 309 L CA 2.284 57.239 54.840 0.192 0.000 0.746 309 L CB -1.183 40.890 42.059 0.023 0.000 0.891 309 L HN 0.239 nan 8.230 nan 0.000 0.433 310 A N -0.790 122.198 122.820 0.279 0.000 1.884 310 A HA -0.360 3.966 4.320 0.010 0.000 0.219 310 A C 2.342 180.112 177.584 0.311 0.000 1.197 310 A CA 2.393 54.593 52.037 0.273 0.000 0.637 310 A CB -1.453 17.569 19.000 0.037 0.000 0.827 310 A HN 0.551 nan 8.150 nan 0.000 0.450 311 F N 0.094 120.137 119.950 0.155 0.000 2.065 311 F HA -0.231 4.302 4.527 0.010 0.000 0.298 311 F C 1.859 177.824 175.800 0.275 0.000 1.112 311 F CA 2.082 60.185 58.000 0.173 0.000 1.212 311 F CB -0.469 38.599 39.000 0.114 0.000 0.975 311 F HN 0.189 nan 8.300 nan 0.000 0.476 312 L N -0.494 120.971 121.223 0.403 0.000 2.137 312 L HA -0.269 4.077 4.340 0.010 0.000 0.213 312 L C 1.898 178.945 176.870 0.295 0.000 1.085 312 L CA 1.885 56.914 54.840 0.314 0.000 0.760 312 L CB -1.142 41.187 42.059 0.449 0.000 0.893 312 L HN 0.228 nan 8.230 nan 0.000 0.434 313 F N -2.726 117.331 119.950 0.178 0.000 2.222 313 F HA 0.033 4.567 4.527 0.010 0.000 0.285 313 F C 2.008 177.800 175.800 -0.013 0.000 1.068 313 F CA 0.896 58.988 58.000 0.154 0.000 1.265 313 F CB -0.665 38.521 39.000 0.311 0.000 1.087 313 F HN -0.080 nan 8.300 nan 0.000 0.511 314 F N -0.315 119.659 119.950 0.039 0.000 2.220 314 F HA 0.202 4.735 4.527 0.010 0.000 0.290 314 F C 2.567 178.281 175.800 -0.143 0.000 1.080 314 F CA 0.925 58.873 58.000 -0.086 0.000 1.318 314 F CB -1.478 37.427 39.000 -0.159 0.000 1.063 314 F HN -0.081 nan 8.300 nan 0.000 0.498 315 G N -1.231 107.551 108.800 -0.029 0.000 2.882 315 G HA2 -0.016 3.950 3.960 0.010 0.000 0.206 315 G HA3 -0.016 3.950 3.960 0.010 0.000 0.206 315 G C -0.080 174.580 174.900 -0.400 0.000 1.155 315 G CA 0.345 45.286 45.100 -0.266 0.000 0.800 315 G HN 0.225 nan 8.290 nan 0.000 0.524 316 F N 0.000 119.700 119.950 -0.416 0.000 2.286 316 F HA 0.000 4.533 4.527 0.010 0.000 0.279 316 F CA 0.000 57.823 58.000 -0.295 0.000 1.383 316 F CB 0.000 38.821 39.000 -0.299 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574