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 2xq7_1_A 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 0.000 177.172 177.300 -0.214 0.000 1.155 7 P CA 0.000 63.126 63.100 0.044 0.000 0.800 7 P CB 0.000 31.744 31.700 0.074 0.000 0.726 8 P HA 0.264 nan 4.420 nan 0.000 0.274 8 P C -2.496 174.303 177.300 -0.835 0.000 1.246 8 P CA -1.472 60.828 63.100 -1.334 0.000 0.795 8 P CB -0.287 30.922 31.700 -0.819 0.000 1.006 9 P HA 0.289 nan 4.420 nan 0.000 0.283 9 P C 0.054 177.193 177.300 -0.269 0.000 1.412 9 P CA -0.289 62.564 63.100 -0.411 0.000 0.912 9 P CB -0.055 31.474 31.700 -0.285 0.000 1.132 10 I N 2.452 122.912 120.570 -0.183 0.000 2.741 10 I HA 0.276 4.452 4.170 0.009 0.000 0.288 10 I C 0.868 176.936 176.117 -0.082 0.000 1.192 10 I CA 0.588 61.815 61.300 -0.122 0.000 1.426 10 I CB -0.147 37.801 38.000 -0.086 0.000 1.367 10 I HN 0.396 nan 8.210 nan 0.000 0.563 11 A N 4.809 127.587 122.820 -0.071 0.000 2.599 11 A HA 0.438 4.763 4.320 0.009 0.000 0.290 11 A C -0.122 177.440 177.584 -0.036 0.000 1.101 11 A CA -0.735 51.275 52.037 -0.044 0.000 0.674 11 A CB 1.156 20.132 19.000 -0.041 0.000 1.277 11 A HN 0.663 nan 8.150 nan 0.000 0.419 12 D N 0.183 120.569 120.400 -0.022 0.000 2.289 12 D HA 0.139 4.785 4.640 0.009 0.000 0.207 12 D C 0.287 176.577 176.300 -0.017 0.000 0.966 12 D CA 1.120 55.109 54.000 -0.018 0.000 0.868 12 D CB 0.489 41.281 40.800 -0.012 0.000 0.943 12 D HN 0.460 nan 8.370 nan 0.000 0.514 13 E N -0.739 119.453 120.200 -0.014 0.000 2.421 13 E HA 0.385 4.740 4.350 0.009 0.000 0.265 13 E C -2.600 173.996 176.600 -0.008 0.000 0.990 13 E CA -1.937 54.458 56.400 -0.010 0.000 0.874 13 E CB 0.181 29.879 29.700 -0.003 0.000 1.646 13 E HN -0.251 nan 8.360 nan 0.000 0.451 14 P HA 0.036 nan 4.420 nan 0.000 0.258 14 P C -0.354 176.959 177.300 0.020 0.000 1.187 14 P CA -0.116 62.988 63.100 0.005 0.000 0.767 14 P CB -0.045 31.659 31.700 0.007 0.000 0.770 15 L N 4.859 126.095 121.223 0.022 0.000 2.418 15 L HA 0.179 4.524 4.340 0.009 0.000 0.274 15 L C -0.034 176.882 176.870 0.077 0.000 1.135 15 L CA 0.917 55.790 54.840 0.055 0.000 0.870 15 L CB -0.158 41.925 42.059 0.040 0.000 1.154 15 L HN 0.223 nan 8.230 nan 0.000 0.462 16 T N 5.256 119.872 114.554 0.103 0.000 2.767 16 T HA 0.511 4.867 4.350 0.009 0.000 0.288 16 T C -0.513 174.286 174.700 0.165 0.000 0.963 16 T CA -0.318 61.846 62.100 0.107 0.000 1.019 16 T CB 0.857 69.778 68.868 0.089 0.000 0.923 16 T HN 0.411 nan 8.240 nan 0.000 0.468 17 V N 5.784 125.784 119.914 0.144 0.000 2.378 17 V HA 0.340 4.466 4.120 0.009 0.000 0.288 17 V C 0.180 176.379 176.094 0.175 0.000 1.016 17 V CA -1.162 61.252 62.300 0.191 0.000 0.840 17 V CB 1.268 33.149 31.823 0.097 0.000 0.994 17 V HN 0.782 nan 8.190 nan 0.000 0.431 18 N N 3.677 122.500 118.700 0.206 0.000 2.430 18 N HA 0.305 5.051 4.740 0.009 0.000 0.265 18 N C 0.271 175.901 175.510 0.199 0.000 1.100 18 N CA -0.050 53.104 53.050 0.174 0.000 0.961 18 N CB 1.854 40.431 38.487 0.149 0.000 1.075 18 N HN 0.804 nan 8.380 nan 0.000 0.478 19 T N -1.110 113.565 114.554 0.201 0.000 2.936 19 T HA 0.826 5.181 4.350 0.009 0.000 0.282 19 T C 0.457 175.325 174.700 0.280 0.000 1.003 19 T CA -1.026 61.224 62.100 0.249 0.000 1.005 19 T CB 2.135 71.182 68.868 0.298 0.000 1.097 19 T HN 0.457 nan 8.240 nan 0.000 0.532 20 G N 0.524 109.505 108.800 0.301 0.000 2.289 20 G HA2 0.481 4.446 3.960 0.009 0.000 0.315 20 G HA3 0.481 4.446 3.960 0.009 0.000 0.315 20 G C -1.201 173.863 174.900 0.274 0.000 1.587 20 G CA -0.933 44.354 45.100 0.312 0.000 0.949 20 G HN 0.849 nan 8.290 nan 0.000 0.626 21 I N 1.267 121.976 120.570 0.231 0.000 2.498 21 I HA 0.487 4.663 4.170 0.009 0.000 0.301 21 I C -0.865 175.550 176.117 0.496 0.000 0.984 21 I CA -1.131 60.349 61.300 0.300 0.000 1.204 21 I CB 2.240 40.304 38.000 0.106 0.000 1.362 21 I HN 0.571 nan 8.210 nan 0.000 0.471 22 Y N 6.150 126.660 120.300 0.350 0.000 2.535 22 Y HA 0.450 5.005 4.550 0.009 0.000 0.341 22 Y C -0.654 175.304 175.900 0.096 0.000 1.041 22 Y CA -0.738 57.527 58.100 0.275 0.000 1.307 22 Y CB 0.759 39.396 38.460 0.295 0.000 1.095 22 Y HN 0.382 nan 8.280 nan 0.000 0.534 23 L N 6.445 127.588 121.223 -0.133 0.000 2.559 23 L HA -0.002 4.343 4.340 0.009 0.000 0.282 23 L C 0.627 177.356 176.870 -0.234 0.000 1.232 23 L CA 0.862 55.554 54.840 -0.247 0.000 0.885 23 L CB 0.522 42.342 42.059 -0.399 0.000 1.131 23 L HN 0.756 nan 8.230 nan 0.000 0.498 24 I N -0.186 120.287 120.570 -0.162 0.000 3.971 24 I HA 0.168 4.344 4.170 0.009 0.000 0.303 24 I C 0.290 176.363 176.117 -0.074 0.000 1.233 24 I CA 0.385 61.621 61.300 -0.106 0.000 1.346 24 I CB 0.396 38.282 38.000 -0.190 0.000 1.273 24 I HN 0.509 nan 8.210 nan 0.000 0.448 25 E N 0.727 120.894 120.200 -0.055 0.000 2.260 25 E HA 0.379 4.735 4.350 0.009 0.000 0.266 25 E C -1.658 175.014 176.600 0.120 0.000 0.887 25 E CA -0.310 56.131 56.400 0.069 0.000 0.777 25 E CB 2.538 32.306 29.700 0.113 0.000 1.205 25 E HN 0.029 nan 8.360 nan 0.000 0.414 26 C N 3.174 122.557 119.300 0.139 0.000 2.397 26 C HA 0.871 5.337 4.460 0.009 0.000 0.343 26 C C -0.736 174.411 174.990 0.261 0.000 1.188 26 C CA -0.427 58.644 59.018 0.088 0.000 1.992 26 C CB -0.275 27.470 27.740 0.007 0.000 2.358 26 C HN 0.793 nan 8.230 nan 0.000 0.518 27 Y N -1.700 118.616 120.300 0.026 0.000 2.810 27 Y HA 0.465 5.020 4.550 0.009 0.000 0.355 27 Y C 0.019 175.926 175.900 0.013 0.000 1.211 27 Y CA -0.761 57.331 58.100 -0.013 0.000 1.112 27 Y CB -0.095 38.344 38.460 -0.035 0.000 1.383 27 Y HN 0.549 nan 8.280 nan 0.000 0.458 28 S N 0.794 116.593 115.700 0.165 0.000 3.524 28 S HA -0.225 4.250 4.470 0.009 0.000 0.377 28 S C -0.402 174.235 174.600 0.062 0.000 0.949 28 S CA 0.788 59.054 58.200 0.110 0.000 1.264 28 S CB -1.102 62.191 63.200 0.154 0.000 0.918 28 S HN 0.747 nan 8.310 nan 0.000 0.517 29 L N 2.229 123.489 121.223 0.061 0.000 2.485 29 L HA 0.139 4.484 4.340 0.009 0.000 0.279 29 L C 0.409 177.353 176.870 0.124 0.000 1.124 29 L CA 0.134 55.003 54.840 0.048 0.000 0.888 29 L CB 0.301 42.268 42.059 -0.153 0.000 1.217 29 L HN 0.251 nan 8.230 nan 0.000 0.464 30 D N 3.716 124.190 120.400 0.124 0.000 2.428 30 D HA 0.033 4.678 4.640 0.009 0.000 0.221 30 D C 0.452 176.864 176.300 0.186 0.000 1.123 30 D CA -0.252 53.831 54.000 0.139 0.000 0.869 30 D CB 1.209 42.069 40.800 0.100 0.000 1.032 30 D HN 0.628 nan 8.370 nan 0.000 0.506 31 D N 2.357 122.909 120.400 0.253 0.000 2.092 31 D HA -0.182 4.463 4.640 0.009 0.000 0.193 31 D C 1.939 178.397 176.300 0.263 0.000 0.994 31 D CA 1.131 55.350 54.000 0.365 0.000 0.828 31 D CB 0.443 41.492 40.800 0.415 0.000 0.963 31 D HN 0.273 nan 8.370 nan 0.000 0.450 32 K N 0.292 120.770 120.400 0.130 0.000 2.020 32 K HA -0.140 4.186 4.320 0.009 0.000 0.212 32 K C 2.065 178.719 176.600 0.090 0.000 1.050 32 K CA 1.350 57.671 56.287 0.058 0.000 0.929 32 K CB -0.472 32.042 32.500 0.025 0.000 0.714 32 K HN 0.157 nan 8.250 nan 0.000 0.443 33 A N 0.542 123.423 122.820 0.101 0.000 2.016 33 A HA -0.081 4.245 4.320 0.009 0.000 0.217 33 A C 0.239 177.892 177.584 0.115 0.000 1.162 33 A CA 0.786 52.876 52.037 0.089 0.000 0.662 33 A CB 0.014 19.056 19.000 0.070 0.000 0.812 33 A HN 0.460 nan 8.150 nan 0.000 0.450 34 E N -0.198 120.097 120.200 0.158 0.000 2.468 34 E HA -0.141 4.215 4.350 0.009 0.000 0.264 34 E C -0.015 176.661 176.600 0.126 0.000 1.069 34 E CA 0.786 57.282 56.400 0.161 0.000 0.768 34 E CB -2.572 27.226 29.700 0.163 0.000 1.332 34 E HN 0.846 nan 8.360 nan 0.000 0.398 35 T N -2.056 112.574 114.554 0.126 0.000 2.865 35 T HA 0.842 5.198 4.350 0.009 0.000 0.294 35 T C -0.531 174.288 174.700 0.198 0.000 1.119 35 T CA -0.781 61.395 62.100 0.126 0.000 1.007 35 T CB 2.390 71.284 68.868 0.043 0.000 1.225 35 T HN 0.348 nan 8.240 nan 0.000 0.515 36 F N -1.564 118.314 119.950 -0.120 0.000 2.668 36 F HA 0.803 5.335 4.527 0.009 0.000 0.309 36 F C -1.663 173.995 175.800 -0.238 0.000 1.117 36 F CA -1.371 56.516 58.000 -0.188 0.000 0.951 36 F CB 1.476 40.330 39.000 -0.243 0.000 1.323 36 F HN 0.673 nan 8.300 nan 0.000 0.451 37 K N 2.377 122.491 120.400 -0.477 0.000 2.274 37 K HA 0.679 5.004 4.320 0.009 0.000 0.262 37 K C -1.392 174.691 176.600 -0.861 0.000 0.961 37 K CA -1.028 54.805 56.287 -0.757 0.000 0.833 37 K CB 2.447 34.430 32.500 -0.862 0.000 1.102 37 K HN 0.651 nan 8.250 nan 0.000 0.436 38 V N 2.430 121.993 119.914 -0.586 0.000 2.919 38 V HA 0.507 4.633 4.120 0.009 0.000 0.316 38 V C -1.487 174.447 176.094 -0.266 0.000 1.077 38 V CA -0.658 61.434 62.300 -0.347 0.000 0.977 38 V CB 2.013 33.711 31.823 -0.208 0.000 1.039 38 V HN 0.896 nan 8.190 nan 0.000 0.441 39 N N 3.492 122.042 118.700 -0.250 0.000 2.581 39 N HA 0.770 5.516 4.740 0.009 0.000 0.279 39 N C -0.955 174.285 175.510 -0.449 0.000 1.124 39 N CA 0.382 53.235 53.050 -0.329 0.000 0.833 39 N CB 1.710 40.160 38.487 -0.061 0.000 1.338 39 N HN 1.074 nan 8.380 nan 0.000 0.533 40 A N 1.739 124.057 122.820 -0.837 0.000 2.524 40 A HA 0.743 5.068 4.320 0.009 0.000 0.286 40 A C -1.443 176.005 177.584 -0.226 0.000 1.203 40 A CA -0.515 51.233 52.037 -0.481 0.000 0.736 40 A CB 0.652 19.515 19.000 -0.228 0.000 1.322 40 A HN 0.388 nan 8.150 nan 0.000 0.424 41 F N -0.123 119.888 119.950 0.103 0.000 2.375 41 F HA 0.583 5.116 4.527 0.009 0.000 0.333 41 F C 0.042 176.054 175.800 0.353 0.000 1.104 41 F CA -0.891 57.219 58.000 0.184 0.000 1.149 41 F CB 1.538 40.625 39.000 0.145 0.000 1.190 41 F HN 0.329 nan 8.300 nan 0.000 0.533 42 L N 2.324 123.877 121.223 0.549 0.000 2.333 42 L HA 0.503 4.848 4.340 0.009 0.000 0.280 42 L C -0.604 176.430 176.870 0.273 0.000 1.004 42 L CA -0.131 54.961 54.840 0.420 0.000 0.820 42 L CB 1.592 43.882 42.059 0.386 0.000 1.247 42 L HN 0.423 nan 8.230 nan 0.000 0.416 43 S N 5.881 121.735 115.700 0.257 0.000 2.474 43 S HA 0.699 5.175 4.470 0.009 0.000 0.321 43 S C -0.449 174.313 174.600 0.271 0.000 1.080 43 S CA -0.472 57.854 58.200 0.211 0.000 1.106 43 S CB 0.594 63.896 63.200 0.170 0.000 0.984 43 S HN 0.514 nan 8.310 nan 0.000 0.464 44 L N 2.417 123.856 121.223 0.360 0.000 2.313 44 L HA 0.844 5.190 4.340 0.009 0.000 0.268 44 L C -0.002 177.104 176.870 0.394 0.000 1.010 44 L CA -0.650 54.423 54.840 0.389 0.000 0.814 44 L CB 1.957 44.265 42.059 0.416 0.000 1.304 44 L HN 0.700 nan 8.230 nan 0.000 0.441 45 S N 1.003 116.971 115.700 0.447 0.000 2.561 45 S HA 0.439 4.915 4.470 0.009 0.000 0.292 45 S C -1.651 173.194 174.600 0.409 0.000 1.107 45 S CA -0.856 57.520 58.200 0.293 0.000 0.969 45 S CB 0.361 63.646 63.200 0.143 0.000 1.150 45 S HN 0.677 nan 8.310 nan 0.000 0.451 46 W N 2.907 124.266 121.300 0.099 0.000 3.032 46 W HA 0.797 5.462 4.660 0.009 0.000 0.341 46 W C -1.159 175.418 176.519 0.097 0.000 1.202 46 W CA -1.121 56.286 57.345 0.103 0.000 1.132 46 W CB 0.793 30.340 29.460 0.144 0.000 1.465 46 W HN 0.782 nan 8.180 nan 0.000 0.576 47 K N 1.598 122.121 120.400 0.205 0.000 2.213 47 K HA 0.348 4.673 4.320 0.009 0.000 0.270 47 K C -1.239 175.471 176.600 0.183 0.000 1.002 47 K CA -0.449 55.882 56.287 0.074 0.000 0.868 47 K CB 1.711 34.246 32.500 0.060 0.000 1.093 47 K HN 0.467 nan 8.250 nan 0.000 0.454 48 D N 4.423 124.882 120.400 0.099 0.000 2.441 48 D HA 0.148 4.793 4.640 0.009 0.000 0.287 48 D C 0.774 177.118 176.300 0.074 0.000 1.198 48 D CA -0.690 53.406 54.000 0.160 0.000 0.894 48 D CB 0.666 41.639 40.800 0.289 0.000 1.070 48 D HN 0.732 nan 8.370 nan 0.000 0.499 49 R N 1.509 122.039 120.500 0.050 0.000 2.139 49 R HA -0.149 4.197 4.340 0.009 0.000 0.243 49 R C 1.803 178.126 176.300 0.039 0.000 1.145 49 R CA 0.562 56.680 56.100 0.031 0.000 0.976 49 R CB -0.322 29.987 30.300 0.016 0.000 0.866 49 R HN 0.176 nan 8.270 nan 0.000 0.449 50 R N 1.607 122.129 120.500 0.036 0.000 2.316 50 R HA -0.130 4.216 4.340 0.009 0.000 0.257 50 R C 0.991 177.325 176.300 0.057 0.000 1.198 50 R CA 1.642 57.763 56.100 0.035 0.000 1.026 50 R CB -0.198 30.114 30.300 0.022 0.000 0.872 50 R HN 0.520 nan 8.270 nan 0.000 0.482 51 L N -4.084 117.187 121.223 0.081 0.000 3.313 51 L HA 0.577 4.922 4.340 0.009 0.000 0.320 51 L C -0.220 176.809 176.870 0.265 0.000 1.304 51 L CA -0.849 54.071 54.840 0.134 0.000 0.920 51 L CB 0.798 42.893 42.059 0.060 0.000 1.357 51 L HN -0.171 nan 8.230 nan 0.000 0.602 52 A N 1.401 124.320 122.820 0.165 0.000 2.445 52 A HA 0.547 4.873 4.320 0.009 0.000 0.242 52 A C -0.238 177.462 177.584 0.193 0.000 1.075 52 A CA 0.184 52.276 52.037 0.091 0.000 0.777 52 A CB -0.103 18.887 19.000 -0.016 0.000 1.013 52 A HN 0.638 nan 8.150 nan 0.000 0.493 53 F N -0.494 119.472 119.950 0.026 0.000 2.872 53 F HA 0.408 4.940 4.527 0.009 0.000 0.363 53 F C -0.321 175.490 175.800 0.019 0.000 1.357 53 F CA -1.071 56.947 58.000 0.031 0.000 1.174 53 F CB -0.741 38.290 39.000 0.051 0.000 1.860 53 F HN 0.636 nan 8.300 nan 0.000 0.615 54 D N 0.509 120.915 120.400 0.011 0.000 2.982 54 D HA -0.228 4.418 4.640 0.009 0.000 0.207 54 D C -2.078 174.257 176.300 0.057 0.000 1.258 54 D CA 0.171 54.189 54.000 0.029 0.000 0.758 54 D CB -0.587 40.251 40.800 0.063 0.000 0.886 54 D HN 0.352 nan 8.370 nan 0.000 0.389 55 P HA -0.214 nan 4.420 nan 0.000 0.216 55 P C 1.504 178.840 177.300 0.060 0.000 1.153 55 P CA 0.923 64.046 63.100 0.037 0.000 0.858 55 P CB 0.213 31.894 31.700 -0.033 0.000 0.789 56 V N -0.186 119.747 119.914 0.031 0.000 2.446 56 V HA -0.100 4.026 4.120 0.009 0.000 0.244 56 V C 2.288 178.402 176.094 0.032 0.000 1.039 56 V CA 1.309 63.624 62.300 0.026 0.000 1.045 56 V CB -0.991 30.839 31.823 0.012 0.000 0.681 56 V HN 0.035 nan 8.190 nan 0.000 0.459 57 R N 1.726 122.248 120.500 0.037 0.000 2.241 57 R HA 0.014 4.360 4.340 0.009 0.000 0.224 57 R C 0.767 177.091 176.300 0.039 0.000 1.101 57 R CA 1.134 57.255 56.100 0.035 0.000 0.995 57 R CB -0.477 29.846 30.300 0.038 0.000 0.870 57 R HN 0.703 nan 8.270 nan 0.000 0.463 58 S N -2.694 113.037 115.700 0.052 0.000 2.622 58 S HA 0.462 4.938 4.470 0.009 0.000 0.275 58 S C 0.139 174.768 174.600 0.048 0.000 1.112 58 S CA -0.290 57.935 58.200 0.042 0.000 0.837 58 S CB 1.430 64.653 63.200 0.037 0.000 1.082 58 S HN 0.413 nan 8.310 nan 0.000 0.456 59 G N 0.726 109.536 108.800 0.017 0.000 2.574 59 G HA2 0.045 4.011 3.960 0.009 0.000 0.282 59 G HA3 0.045 4.011 3.960 0.009 0.000 0.282 59 G C 0.361 175.275 174.900 0.023 0.000 1.257 59 G CA 1.294 46.394 45.100 -0.001 0.000 0.956 59 G HN 2.246 nan 8.290 nan 0.000 0.560 60 V N -3.342 116.588 119.914 0.026 0.000 3.998 60 V HA 0.774 4.900 4.120 0.009 0.000 0.297 60 V C 1.992 178.148 176.094 0.104 0.000 1.378 60 V CA 0.761 63.088 62.300 0.044 0.000 0.949 60 V CB 0.770 32.601 31.823 0.013 0.000 1.258 60 V HN 1.254 nan 8.190 nan 0.000 0.471 61 R N -0.347 120.204 120.500 0.084 0.000 2.083 61 R HA 0.045 4.390 4.340 0.009 0.000 0.237 61 R C 0.021 176.451 176.300 0.216 0.000 1.137 61 R CA 2.083 58.252 56.100 0.114 0.000 0.951 61 R CB -0.078 30.257 30.300 0.059 0.000 0.851 61 R HN 0.621 nan 8.270 nan 0.000 0.434 62 V N 0.225 120.225 119.914 0.145 0.000 3.078 62 V HA 0.281 4.406 4.120 0.009 0.000 0.311 62 V C -1.355 174.683 176.094 -0.094 0.000 1.138 62 V CA -1.056 61.326 62.300 0.137 0.000 1.007 62 V CB 1.986 33.862 31.823 0.087 0.000 1.045 62 V HN 0.133 nan 8.190 nan 0.000 0.432 63 K N 1.076 121.301 120.400 -0.292 0.000 2.323 63 K HA 0.584 4.909 4.320 0.009 0.000 0.259 63 K C -0.506 175.882 176.600 -0.353 0.000 0.947 63 K CA -0.035 55.991 56.287 -0.435 0.000 0.819 63 K CB 1.723 33.785 32.500 -0.731 0.000 1.109 63 K HN 0.723 nan 8.250 nan 0.000 0.429 64 T N 3.981 118.336 114.554 -0.332 0.000 2.869 64 T HA 0.362 4.717 4.350 0.009 0.000 0.295 64 T C -1.069 173.418 174.700 -0.355 0.000 0.987 64 T CA 0.194 62.165 62.100 -0.216 0.000 1.109 64 T CB 0.030 68.815 68.868 -0.138 0.000 0.932 64 T HN 0.380 nan 8.240 nan 0.000 0.518 65 Y N 1.404 121.678 120.300 -0.044 0.000 2.485 65 Y HA 0.462 5.018 4.550 0.009 0.000 0.345 65 Y C 0.379 176.283 175.900 0.008 0.000 0.998 65 Y CA -1.199 56.890 58.100 -0.018 0.000 1.059 65 Y CB 1.463 39.922 38.460 -0.002 0.000 1.234 65 Y HN 0.484 nan 8.280 nan 0.000 0.461 66 E N 3.216 123.526 120.200 0.184 0.000 2.354 66 E HA 0.192 4.548 4.350 0.009 0.000 0.269 66 E C -1.883 174.806 176.600 0.149 0.000 1.036 66 E CA -1.908 54.568 56.400 0.126 0.000 0.876 66 E CB 0.879 30.630 29.700 0.084 0.000 1.009 66 E HN 0.264 nan 8.360 nan 0.000 0.416 67 P HA -0.194 nan 4.420 nan 0.000 0.217 67 P C 0.345 177.691 177.300 0.078 0.000 1.148 67 P CA 1.130 64.302 63.100 0.120 0.000 0.828 67 P CB 0.223 31.993 31.700 0.117 0.000 0.783 68 E N -0.233 120.009 120.200 0.070 0.000 2.204 68 E HA -0.148 4.208 4.350 0.009 0.000 0.195 68 E C 1.906 178.543 176.600 0.062 0.000 0.990 68 E CA 1.465 57.897 56.400 0.053 0.000 0.821 68 E CB -1.089 28.640 29.700 0.049 0.000 0.750 68 E HN 0.258 nan 8.360 nan 0.000 0.477 69 A N 1.550 124.421 122.820 0.085 0.000 1.898 69 A HA 0.045 4.371 4.320 0.009 0.000 0.214 69 A C 1.467 179.065 177.584 0.024 0.000 1.183 69 A CA 0.503 52.589 52.037 0.083 0.000 0.622 69 A CB -0.013 19.096 19.000 0.181 0.000 0.824 69 A HN 0.072 nan 8.150 nan 0.000 0.444 70 I N -2.998 117.572 120.570 -0.000 0.000 2.918 70 I HA 0.221 4.396 4.170 0.009 0.000 0.316 70 I C -0.147 176.055 176.117 0.142 0.000 1.001 70 I CA -1.207 60.101 61.300 0.014 0.000 1.142 70 I CB 0.362 38.343 38.000 -0.032 0.000 1.356 70 I HN 0.537 nan 8.210 nan 0.000 0.524 71 W N 4.950 126.272 121.300 0.037 0.000 2.311 71 W HA 0.510 5.176 4.660 0.009 0.000 0.310 71 W C -0.929 175.616 176.519 0.044 0.000 1.274 71 W CA -0.074 57.283 57.345 0.020 0.000 1.215 71 W CB 0.453 29.916 29.460 0.006 0.000 1.227 71 W HN 0.218 nan 8.180 nan 0.000 0.523 72 I N 8.853 128.931 120.570 -0.820 0.000 2.498 72 I HA 0.265 4.441 4.170 0.009 0.000 0.290 72 I C -1.942 173.222 176.117 -1.589 0.000 1.032 72 I CA -2.395 58.277 61.300 -1.047 0.000 1.073 72 I CB 1.935 39.609 38.000 -0.543 0.000 1.251 72 I HN 0.242 nan 8.210 nan 0.000 0.426 73 P HA 0.152 nan 4.420 nan 0.000 0.271 73 P C -1.013 175.869 177.300 -0.696 0.000 1.226 73 P CA -0.278 62.098 63.100 -1.206 0.000 0.765 73 P CB 0.346 31.472 31.700 -0.956 0.000 0.835 74 E N 2.976 122.894 120.200 -0.471 0.000 2.104 74 E HA 0.152 4.507 4.350 0.009 0.000 0.278 74 E C -0.143 176.325 176.600 -0.220 0.000 1.127 74 E CA -0.165 56.049 56.400 -0.310 0.000 0.897 74 E CB 0.192 29.762 29.700 -0.217 0.000 1.043 74 E HN 0.291 nan 8.360 nan 0.000 0.410 75 I N 4.447 124.890 120.570 -0.211 0.000 2.307 75 I HA 0.211 4.387 4.170 0.009 0.000 0.289 75 I C 0.358 176.405 176.117 -0.117 0.000 1.021 75 I CA -0.314 60.918 61.300 -0.115 0.000 1.224 75 I CB 0.641 38.594 38.000 -0.078 0.000 1.376 75 I HN 0.371 nan 8.210 nan 0.000 0.470 76 R N 5.171 125.641 120.500 -0.049 0.000 2.604 76 R HA 0.564 4.909 4.340 0.009 0.000 0.287 76 R C -0.819 175.558 176.300 0.128 0.000 0.970 76 R CA -0.758 55.312 56.100 -0.051 0.000 0.946 76 R CB 1.571 31.852 30.300 -0.032 0.000 1.127 76 R HN 0.158 nan 8.270 nan 0.000 0.473 77 F N 0.975 120.884 119.950 -0.068 0.000 2.399 77 F HA 0.109 4.642 4.527 0.009 0.000 0.342 77 F C 1.461 177.274 175.800 0.022 0.000 1.106 77 F CA -1.195 56.786 58.000 -0.031 0.000 1.196 77 F CB 1.070 40.022 39.000 -0.080 0.000 1.163 77 F HN 0.252 nan 8.300 nan 0.000 0.547 78 V N 1.753 121.826 119.914 0.264 0.000 2.331 78 V HA -0.175 3.951 4.120 0.009 0.000 0.242 78 V C 0.708 176.899 176.094 0.162 0.000 1.034 78 V CA 1.233 63.641 62.300 0.181 0.000 1.027 78 V CB -0.738 31.189 31.823 0.173 0.000 0.667 78 V HN 0.757 nan 8.190 nan 0.000 0.457 79 N N 1.108 119.926 118.700 0.196 0.000 3.124 79 N HA 0.395 5.140 4.740 0.009 0.000 0.284 79 N C -0.932 174.631 175.510 0.089 0.000 1.209 79 N CA -0.120 53.011 53.050 0.135 0.000 1.149 79 N CB 0.641 39.213 38.487 0.142 0.000 1.434 79 N HN 0.230 nan 8.380 nan 0.000 0.529 80 V N 0.362 120.333 119.914 0.094 0.000 2.962 80 V HA 0.196 4.322 4.120 0.009 0.000 0.313 80 V C 0.843 176.963 176.094 0.042 0.000 1.099 80 V CA -0.861 61.484 62.300 0.074 0.000 0.971 80 V CB 2.177 34.080 31.823 0.133 0.000 1.028 80 V HN 0.454 nan 8.190 nan 0.000 0.430 81 E N 1.946 122.159 120.200 0.021 0.000 1.997 81 E HA -0.079 4.277 4.350 0.009 0.000 0.196 81 E C -0.070 176.538 176.600 0.012 0.000 0.990 81 E CA 1.165 57.573 56.400 0.014 0.000 0.845 81 E CB 0.035 29.738 29.700 0.004 0.000 0.795 81 E HN 0.824 nan 8.360 nan 0.000 0.479 82 N N 0.238 118.942 118.700 0.007 0.000 2.478 82 N HA 0.401 5.147 4.740 0.009 0.000 0.275 82 N C -0.561 174.947 175.510 -0.003 0.000 1.221 82 N CA -0.311 52.740 53.050 0.001 0.000 0.979 82 N CB 0.591 39.078 38.487 -0.000 0.000 1.202 82 N HN 0.231 nan 8.380 nan 0.000 0.564 83 A N 0.189 122.999 122.820 -0.017 0.000 2.577 83 A HA 0.028 4.354 4.320 0.009 0.000 0.233 83 A C 0.391 177.946 177.584 -0.049 0.000 1.076 83 A CA 0.045 52.057 52.037 -0.042 0.000 0.767 83 A CB -0.082 18.888 19.000 -0.050 0.000 1.017 83 A HN 0.654 nan 8.150 nan 0.000 0.511 84 R N 0.629 121.060 120.500 -0.115 0.000 2.774 84 R HA 0.253 4.598 4.340 0.009 0.000 0.269 84 R C -0.974 175.294 176.300 -0.055 0.000 1.068 84 R CA -0.351 55.670 56.100 -0.132 0.000 1.180 84 R CB 0.364 30.393 30.300 -0.451 0.000 1.077 84 R HN 0.629 nan 8.270 nan 0.000 0.513 85 D N 0.244 120.661 120.400 0.029 0.000 2.432 85 D HA 0.359 5.004 4.640 0.009 0.000 0.265 85 D C -1.284 175.067 176.300 0.085 0.000 1.160 85 D CA -0.140 53.888 54.000 0.045 0.000 0.911 85 D CB 1.235 42.065 40.800 0.050 0.000 1.052 85 D HN 0.609 nan 8.370 nan 0.000 0.508 86 A N 2.495 125.355 122.820 0.066 0.000 2.337 86 A HA 0.716 5.041 4.320 0.009 0.000 0.331 86 A C -0.823 176.808 177.584 0.078 0.000 1.137 86 A CA -0.655 51.446 52.037 0.107 0.000 0.807 86 A CB 1.353 20.416 19.000 0.105 0.000 1.250 86 A HN 0.306 nan 8.150 nan 0.000 0.468 87 D N 0.408 120.860 120.400 0.087 0.000 2.788 87 D HA 0.430 5.075 4.640 0.009 0.000 0.247 87 D C -0.844 175.481 176.300 0.042 0.000 1.236 87 D CA -0.096 53.939 54.000 0.058 0.000 0.898 87 D CB 1.895 42.725 40.800 0.050 0.000 1.401 87 D HN 0.205 nan 8.370 nan 0.000 0.549 88 V N 2.602 122.525 119.914 0.015 0.000 2.530 88 V HA 0.102 4.228 4.120 0.009 0.000 0.282 88 V C 1.189 177.231 176.094 -0.087 0.000 1.048 88 V CA -0.128 62.135 62.300 -0.062 0.000 0.997 88 V CB 1.612 33.420 31.823 -0.025 0.000 0.987 88 V HN 0.449 nan 8.190 nan 0.000 0.477 89 V N 3.030 122.843 119.914 -0.168 0.000 2.672 89 V HA 0.215 4.340 4.120 0.009 0.000 0.242 89 V C 0.200 176.206 176.094 -0.147 0.000 1.059 89 V CA 1.134 63.352 62.300 -0.137 0.000 1.081 89 V CB 0.503 32.224 31.823 -0.170 0.000 0.752 89 V HN 1.038 nan 8.190 nan 0.000 0.472 90 D N -1.501 118.780 120.400 -0.198 0.000 2.812 90 D HA 0.342 4.987 4.640 0.009 0.000 0.210 90 D C -1.320 174.907 176.300 -0.122 0.000 1.260 90 D CA -0.263 53.657 54.000 -0.133 0.000 0.817 90 D CB 1.207 41.936 40.800 -0.117 0.000 1.694 90 D HN 0.082 nan 8.370 nan 0.000 0.530 91 I N 2.132 122.686 120.570 -0.026 0.000 2.339 91 I HA 0.443 4.619 4.170 0.009 0.000 0.290 91 I C -0.287 175.862 176.117 0.053 0.000 0.994 91 I CA -0.523 60.811 61.300 0.056 0.000 1.191 91 I CB 1.839 39.940 38.000 0.169 0.000 1.343 91 I HN 0.158 nan 8.210 nan 0.000 0.458 92 S N 5.268 120.986 115.700 0.029 0.000 2.707 92 S HA 0.439 4.915 4.470 0.009 0.000 0.312 92 S C -0.355 174.272 174.600 0.045 0.000 1.116 92 S CA -0.574 57.642 58.200 0.027 0.000 1.078 92 S CB 1.698 64.897 63.200 -0.002 0.000 0.997 92 S HN 0.277 nan 8.310 nan 0.000 0.477 93 V N 3.003 122.981 119.914 0.107 0.000 2.383 93 V HA 0.462 4.587 4.120 0.009 0.000 0.275 93 V C 0.554 176.871 176.094 0.373 0.000 1.036 93 V CA -0.444 61.956 62.300 0.167 0.000 0.889 93 V CB 1.537 33.494 31.823 0.223 0.000 0.985 93 V HN 0.787 nan 8.190 nan 0.000 0.459 94 S N 5.282 121.185 115.700 0.337 0.000 2.616 94 S HA 0.416 4.892 4.470 0.009 0.000 0.277 94 S C -1.443 173.162 174.600 0.008 0.000 1.234 94 S CA -1.451 56.933 58.200 0.306 0.000 1.028 94 S CB 1.586 64.827 63.200 0.070 0.000 0.988 94 S HN 0.575 nan 8.310 nan 0.000 0.522 95 P HA -0.190 nan 4.420 nan 0.000 0.218 95 P C 0.637 177.573 177.300 -0.606 0.000 1.154 95 P CA 1.572 63.795 63.100 -1.463 0.000 0.872 95 P CB -0.135 31.082 31.700 -0.804 0.000 0.790 96 D N -1.983 118.241 120.400 -0.294 0.000 2.350 96 D HA 0.011 4.657 4.640 0.009 0.000 0.216 96 D C 1.231 177.479 176.300 -0.085 0.000 0.968 96 D CA 1.155 55.063 54.000 -0.153 0.000 0.894 96 D CB -1.092 39.651 40.800 -0.096 0.000 0.909 96 D HN 0.282 nan 8.370 nan 0.000 0.520 97 G N -1.214 107.555 108.800 -0.052 0.000 2.226 97 G HA2 -0.185 3.781 3.960 0.009 0.000 0.176 97 G HA3 -0.185 3.781 3.960 0.009 0.000 0.176 97 G C -0.045 174.841 174.900 -0.024 0.000 1.042 97 G CA -0.035 45.080 45.100 0.025 0.000 0.732 97 G HN 0.418 nan 8.290 nan 0.000 0.494 98 T N 0.649 115.179 114.554 -0.039 0.000 2.767 98 T HA 0.578 4.934 4.350 0.009 0.000 0.284 98 T C 0.557 175.137 174.700 -0.200 0.000 0.973 98 T CA -0.230 61.799 62.100 -0.119 0.000 0.996 98 T CB 1.822 70.649 68.868 -0.067 0.000 0.927 98 T HN 0.571 nan 8.240 nan 0.000 0.456 99 V N 4.681 124.297 119.914 -0.496 0.000 2.612 99 V HA 0.499 4.624 4.120 0.009 0.000 0.301 99 V C -0.036 175.797 176.094 -0.435 0.000 1.046 99 V CA -0.855 61.070 62.300 -0.625 0.000 0.946 99 V CB 1.704 32.735 31.823 -1.319 0.000 1.003 99 V HN 0.704 nan 8.190 nan 0.000 0.459 100 Q N 2.768 122.439 119.800 -0.214 0.000 2.464 100 Q HA 0.350 4.696 4.340 0.009 0.000 0.256 100 Q C -1.536 174.487 176.000 0.039 0.000 1.020 100 Q CA -0.381 55.386 55.803 -0.059 0.000 0.716 100 Q CB 2.209 30.926 28.738 -0.036 0.000 1.230 100 Q HN 0.812 nan 8.270 nan 0.000 0.494 101 Y N 2.538 122.840 120.300 0.003 0.000 2.320 101 Y HA 0.528 5.083 4.550 0.009 0.000 0.324 101 Y C -1.057 174.868 175.900 0.041 0.000 1.190 101 Y CA -0.864 57.283 58.100 0.078 0.000 1.215 101 Y CB 0.929 39.535 38.460 0.244 0.000 1.221 101 Y HN 0.519 nan 8.280 nan 0.000 0.486 102 L N 6.102 126.946 121.223 -0.631 0.000 2.680 102 L HA 0.309 4.655 4.340 0.009 0.000 0.260 102 L C -1.324 175.198 176.870 -0.579 0.000 0.975 102 L CA -0.251 54.304 54.840 -0.475 0.000 0.920 102 L CB 1.135 42.964 42.059 -0.384 0.000 1.234 102 L HN 0.792 nan 8.230 nan 0.000 0.429 103 E N 3.487 123.462 120.200 -0.375 0.000 2.243 103 E HA 0.615 4.970 4.350 0.009 0.000 0.260 103 E C -0.849 175.861 176.600 0.183 0.000 0.985 103 E CA -1.155 55.182 56.400 -0.106 0.000 0.858 103 E CB 1.845 31.579 29.700 0.058 0.000 1.210 103 E HN 0.444 nan 8.360 nan 0.000 0.411 104 R N 1.597 122.241 120.500 0.240 0.000 2.435 104 R HA 0.269 4.615 4.340 0.009 0.000 0.308 104 R C -1.484 174.943 176.300 0.211 0.000 0.975 104 R CA -0.565 55.724 56.100 0.315 0.000 0.867 104 R CB 0.534 31.013 30.300 0.299 0.000 1.171 104 R HN 0.597 nan 8.270 nan 0.000 0.470 105 F N 1.174 121.190 119.950 0.110 0.000 2.509 105 F HA 0.721 5.254 4.527 0.009 0.000 0.334 105 F C -0.544 175.285 175.800 0.048 0.000 1.060 105 F CA -1.063 56.964 58.000 0.045 0.000 0.997 105 F CB 1.665 40.660 39.000 -0.008 0.000 1.271 105 F HN 0.294 nan 8.300 nan 0.000 0.488 106 S N 1.104 116.882 115.700 0.131 0.000 2.776 106 S HA 0.845 5.321 4.470 0.009 0.000 0.284 106 S C -1.096 173.621 174.600 0.195 0.000 1.160 106 S CA -0.258 57.968 58.200 0.045 0.000 1.051 106 S CB 0.629 63.843 63.200 0.024 0.000 1.037 106 S HN 1.345 nan 8.310 nan 0.000 0.485 107 A N 3.107 126.087 122.820 0.266 0.000 2.350 107 A HA 0.915 5.241 4.320 0.009 0.000 0.318 107 A C -0.046 177.509 177.584 -0.048 0.000 1.132 107 A CA -1.261 50.872 52.037 0.160 0.000 0.811 107 A CB 1.229 20.416 19.000 0.312 0.000 1.313 107 A HN 1.054 nan 8.150 nan 0.000 0.454 108 R N 0.935 121.384 120.500 -0.084 0.000 2.265 108 R HA 0.601 4.947 4.340 0.009 0.000 0.328 108 R C -1.603 174.568 176.300 -0.216 0.000 0.969 108 R CA -0.346 55.625 56.100 -0.215 0.000 0.832 108 R CB 0.869 31.083 30.300 -0.143 0.000 1.139 108 R HN 0.344 nan 8.270 nan 0.000 0.457 109 V N 4.943 124.583 119.914 -0.455 0.000 2.716 109 V HA 0.326 4.452 4.120 0.009 0.000 0.304 109 V C 0.151 176.146 176.094 -0.165 0.000 1.053 109 V CA -0.973 61.113 62.300 -0.357 0.000 0.984 109 V CB 1.626 33.056 31.823 -0.655 0.000 1.021 109 V HN 0.743 nan 8.190 nan 0.000 0.467 110 L N 3.451 124.665 121.223 -0.015 0.000 2.337 110 L HA 0.556 4.902 4.340 0.009 0.000 0.269 110 L C -0.132 176.799 176.870 0.102 0.000 1.018 110 L CA 0.211 55.085 54.840 0.057 0.000 0.876 110 L CB 1.212 43.299 42.059 0.048 0.000 1.236 110 L HN 0.769 nan 8.230 nan 0.000 0.436 111 S N 5.928 121.715 115.700 0.144 0.000 2.532 111 S HA 0.663 5.139 4.470 0.009 0.000 0.299 111 S C -2.540 172.101 174.600 0.068 0.000 1.105 111 S CA -1.417 56.853 58.200 0.116 0.000 1.018 111 S CB 1.633 64.900 63.200 0.113 0.000 1.021 111 S HN 0.342 nan 8.310 nan 0.000 0.483 112 P HA 0.244 nan 4.420 nan 0.000 0.269 112 P C -0.992 176.276 177.300 -0.054 0.000 1.217 112 P CA -0.238 62.884 63.100 0.038 0.000 0.783 112 P CB 0.418 32.149 31.700 0.051 0.000 0.898 113 L N 0.372 121.514 121.223 -0.134 0.000 2.309 113 L HA 0.488 4.834 4.340 0.009 0.000 0.261 113 L C 0.070 176.694 176.870 -0.410 0.000 1.021 113 L CA -0.634 53.993 54.840 -0.355 0.000 0.823 113 L CB 1.611 43.319 42.059 -0.585 0.000 1.366 113 L HN 0.191 nan 8.230 nan 0.000 0.423 114 D N -0.004 120.154 120.400 -0.403 0.000 2.477 114 D HA 0.315 4.960 4.640 0.009 0.000 0.239 114 D C -0.206 176.000 176.300 -0.157 0.000 1.102 114 D CA -0.216 53.628 54.000 -0.261 0.000 0.901 114 D CB 0.440 41.105 40.800 -0.226 0.000 1.026 114 D HN 0.263 nan 8.370 nan 0.000 0.515 115 F N 1.622 121.785 119.950 0.355 0.000 2.695 115 F HA 0.219 4.752 4.527 0.009 0.000 0.301 115 F C 2.224 178.280 175.800 0.426 0.000 1.182 115 F CA -0.217 58.030 58.000 0.411 0.000 1.412 115 F CB 0.115 39.350 39.000 0.391 0.000 1.056 115 F HN 0.215 nan 8.300 nan 0.000 0.522 116 R N 0.443 121.135 120.500 0.320 0.000 2.148 116 R HA 0.008 4.354 4.340 0.009 0.000 0.227 116 R C 1.198 177.560 176.300 0.104 0.000 1.103 116 R CA 0.971 57.148 56.100 0.129 0.000 0.983 116 R CB 0.052 30.207 30.300 -0.241 0.000 0.874 116 R HN 0.231 nan 8.270 nan 0.000 0.451 117 R N -0.601 119.954 120.500 0.091 0.000 2.696 117 R HA 0.036 4.382 4.340 0.009 0.000 0.355 117 R C 0.281 176.766 176.300 0.308 0.000 1.138 117 R CA -0.266 55.891 56.100 0.095 0.000 1.059 117 R CB 0.135 30.169 30.300 -0.444 0.000 1.380 117 R HN 0.185 nan 8.270 nan 0.000 0.578 118 Y N 3.370 123.871 120.300 0.335 0.000 2.066 118 Y HA -0.327 4.228 4.550 0.009 0.000 0.235 118 Y C -1.013 174.945 175.900 0.097 0.000 1.262 118 Y CA 2.557 60.838 58.100 0.302 0.000 1.032 118 Y CB -1.069 37.592 38.460 0.335 0.000 0.832 118 Y HN 0.104 nan 8.280 nan 0.000 0.520 119 P HA -0.033 nan 4.420 nan 0.000 0.233 119 P C 0.218 176.844 177.300 -1.124 0.000 1.167 119 P CA 1.469 63.996 63.100 -0.956 0.000 0.770 119 P CB -0.232 31.059 31.700 -0.682 0.000 0.837 120 F N 0.062 119.860 119.950 -0.252 0.000 2.805 120 F HA 0.186 4.719 4.527 0.009 0.000 0.317 120 F C 0.762 176.422 175.800 -0.233 0.000 1.146 120 F CA -1.092 56.717 58.000 -0.317 0.000 1.265 120 F CB -0.112 38.705 39.000 -0.306 0.000 0.992 120 F HN -0.146 nan 8.300 nan 0.000 0.511 121 D N -0.310 120.027 120.400 -0.104 0.000 2.354 121 D HA 0.290 4.936 4.640 0.009 0.000 0.247 121 D C -0.218 176.081 176.300 -0.001 0.000 1.138 121 D CA -0.186 53.777 54.000 -0.060 0.000 0.958 121 D CB 1.769 42.571 40.800 0.004 0.000 1.144 121 D HN -0.094 nan 8.370 nan 0.000 0.458 122 S N -0.041 115.660 115.700 0.002 0.000 2.526 122 S HA 0.396 4.872 4.470 0.009 0.000 0.293 122 S C -0.812 173.795 174.600 0.012 0.000 1.092 122 S CA -0.756 57.472 58.200 0.048 0.000 0.980 122 S CB 1.584 64.781 63.200 -0.005 0.000 1.048 122 S HN 0.375 nan 8.310 nan 0.000 0.483 123 Q N 0.881 120.686 119.800 0.008 0.000 2.458 123 Q HA 0.562 4.907 4.340 0.009 0.000 0.282 123 Q C -0.788 175.095 176.000 -0.196 0.000 1.106 123 Q CA -0.627 55.096 55.803 -0.133 0.000 0.814 123 Q CB 1.954 30.538 28.738 -0.255 0.000 1.425 123 Q HN 0.616 nan 8.270 nan 0.000 0.437 124 T N 0.924 115.325 114.554 -0.254 0.000 3.103 124 T HA 0.498 4.853 4.350 0.009 0.000 0.352 124 T C -0.792 173.598 174.700 -0.516 0.000 1.048 124 T CA -0.346 61.562 62.100 -0.319 0.000 1.175 124 T CB -0.329 68.406 68.868 -0.222 0.000 1.029 124 T HN 0.357 nan 8.240 nan 0.000 0.498 125 L N 4.775 125.670 121.223 -0.546 0.000 2.418 125 L HA 0.565 4.910 4.340 0.009 0.000 0.265 125 L C 0.473 176.986 176.870 -0.594 0.000 1.143 125 L CA -0.873 53.635 54.840 -0.555 0.000 0.809 125 L CB 0.612 42.212 42.059 -0.765 0.000 1.124 125 L HN 0.549 nan 8.230 nan 0.000 0.456 126 H N 3.169 122.150 119.070 -0.150 0.000 2.589 126 H HA 0.521 5.083 4.556 0.009 0.000 0.351 126 H C -0.738 174.417 175.328 -0.287 0.000 1.074 126 H CA -0.502 55.376 56.048 -0.282 0.000 1.203 126 H CB 2.192 31.585 29.762 -0.614 0.000 1.558 126 H HN 0.382 nan 8.280 nan 0.000 0.522 127 I N 2.488 122.995 120.570 -0.104 0.000 2.441 127 I HA 0.099 4.275 4.170 0.009 0.000 0.295 127 I C -0.087 175.925 176.117 -0.174 0.000 0.994 127 I CA -0.614 60.551 61.300 -0.225 0.000 1.144 127 I CB 1.506 39.376 38.000 -0.216 0.000 1.314 127 I HN 0.480 nan 8.210 nan 0.000 0.445 128 Y N 4.078 124.308 120.300 -0.116 0.000 2.472 128 Y HA 0.347 4.903 4.550 0.009 0.000 0.288 128 Y C 0.283 176.225 175.900 0.071 0.000 1.154 128 Y CA -0.322 57.794 58.100 0.027 0.000 1.238 128 Y CB 0.250 38.739 38.460 0.047 0.000 1.287 128 Y HN 0.319 nan 8.280 nan 0.000 0.524 129 L N 0.865 122.231 121.223 0.239 0.000 2.827 129 L HA -0.203 4.143 4.340 0.009 0.000 0.637 129 L C -0.680 176.317 176.870 0.212 0.000 1.007 129 L CA 0.369 55.370 54.840 0.267 0.000 1.336 129 L CB -1.482 40.735 42.059 0.263 0.000 1.826 129 L HN 0.194 nan 8.230 nan 0.000 0.871 130 I N -0.006 120.667 120.570 0.172 0.000 3.100 130 I HA 0.965 5.140 4.170 0.009 0.000 0.312 130 I C -0.084 176.082 176.117 0.082 0.000 1.063 130 I CA -1.266 60.114 61.300 0.132 0.000 1.031 130 I CB 2.212 40.286 38.000 0.123 0.000 1.243 130 I HN 0.177 nan 8.210 nan 0.000 0.483 131 V N 2.171 122.124 119.914 0.065 0.000 2.711 131 V HA 0.477 4.602 4.120 0.009 0.000 0.304 131 V C -0.992 175.118 176.094 0.027 0.000 1.097 131 V CA -0.482 61.830 62.300 0.019 0.000 0.906 131 V CB 1.926 33.749 31.823 -0.001 0.000 1.015 131 V HN 0.889 nan 8.190 nan 0.000 0.427 132 R N 4.212 124.717 120.500 0.008 0.000 2.297 132 R HA 0.674 5.020 4.340 0.009 0.000 0.308 132 R C -0.181 176.134 176.300 0.026 0.000 1.029 132 R CA -0.192 55.918 56.100 0.018 0.000 0.929 132 R CB 1.424 31.725 30.300 0.002 0.000 1.046 132 R HN 0.849 nan 8.270 nan 0.000 0.461 133 S N 1.964 117.683 115.700 0.032 0.000 2.672 133 S HA 0.324 4.799 4.470 0.009 0.000 0.276 133 S C 0.692 175.308 174.600 0.026 0.000 1.207 133 S CA -0.959 57.261 58.200 0.034 0.000 1.002 133 S CB 1.856 65.071 63.200 0.025 0.000 0.998 133 S HN 0.528 nan 8.310 nan 0.000 0.542 134 V N -0.071 119.856 119.914 0.021 0.000 4.535 134 V HA 0.187 4.313 4.120 0.009 0.000 0.173 134 V C 1.396 177.482 176.094 -0.013 0.000 1.036 134 V CA 0.356 62.661 62.300 0.007 0.000 1.412 134 V CB -0.848 30.986 31.823 0.019 0.000 1.991 134 V HN 0.905 nan 8.190 nan 0.000 0.469 135 D N 0.464 120.844 120.400 -0.034 0.000 2.355 135 D HA 0.041 4.687 4.640 0.009 0.000 0.206 135 D C 0.427 176.697 176.300 -0.051 0.000 1.010 135 D CA 0.840 54.813 54.000 -0.044 0.000 0.875 135 D CB 0.480 41.245 40.800 -0.059 0.000 0.966 135 D HN 0.511 nan 8.370 nan 0.000 0.512 136 T N 1.194 115.710 114.554 -0.064 0.000 2.856 136 T HA 0.395 4.751 4.350 0.009 0.000 0.283 136 T C -0.104 174.577 174.700 -0.033 0.000 1.008 136 T CA -0.881 61.182 62.100 -0.062 0.000 0.997 136 T CB 2.477 71.281 68.868 -0.105 0.000 0.992 136 T HN -0.115 nan 8.240 nan 0.000 0.454 137 R N 2.474 122.963 120.500 -0.018 0.000 2.438 137 R HA 0.354 4.700 4.340 0.009 0.000 0.287 137 R C -0.367 175.938 176.300 0.008 0.000 1.077 137 R CA -0.392 55.707 56.100 -0.001 0.000 1.034 137 R CB -0.080 30.220 30.300 -0.000 0.000 0.993 137 R HN 0.595 nan 8.270 nan 0.000 0.459 138 N N 1.696 120.409 118.700 0.023 0.000 2.399 138 N HA 0.481 5.227 4.740 0.009 0.000 0.295 138 N C -0.586 174.942 175.510 0.029 0.000 1.048 138 N CA -0.348 52.723 53.050 0.034 0.000 0.886 138 N CB 1.659 40.174 38.487 0.046 0.000 1.185 138 N HN 0.356 nan 8.380 nan 0.000 0.487 139 I N 1.689 122.278 120.570 0.032 0.000 2.498 139 I HA 0.356 4.532 4.170 0.009 0.000 0.290 139 I C 0.006 176.148 176.117 0.041 0.000 1.032 139 I CA -1.217 60.099 61.300 0.026 0.000 1.073 139 I CB 1.721 39.730 38.000 0.015 0.000 1.251 139 I HN 0.243 nan 8.210 nan 0.000 0.426 140 V N 4.406 124.346 119.914 0.042 0.000 3.295 140 V HA 0.706 4.832 4.120 0.009 0.000 0.308 140 V C -0.369 175.758 176.094 0.056 0.000 1.068 140 V CA -0.538 61.801 62.300 0.064 0.000 1.062 140 V CB 1.933 33.806 31.823 0.083 0.000 1.162 140 V HN 0.721 nan 8.190 nan 0.000 0.456 141 L N 0.210 121.478 121.223 0.076 0.000 2.731 141 L HA 0.673 5.019 4.340 0.009 0.000 0.256 141 L C -0.391 176.520 176.870 0.069 0.000 0.947 141 L CA -0.378 54.492 54.840 0.050 0.000 0.914 141 L CB 1.696 43.777 42.059 0.037 0.000 1.470 141 L HN 1.143 nan 8.230 nan 0.000 0.421 142 A N 2.712 125.546 122.820 0.023 0.000 2.366 142 A HA 0.649 4.975 4.320 0.009 0.000 0.272 142 A C -0.799 176.814 177.584 0.048 0.000 1.135 142 A CA -0.255 51.800 52.037 0.031 0.000 0.804 142 A CB 0.826 19.766 19.000 -0.100 0.000 1.064 142 A HN 0.371 nan 8.150 nan 0.000 0.499 143 V N 3.370 123.338 119.914 0.091 0.000 2.357 143 V HA 0.153 4.279 4.120 0.009 0.000 0.284 143 V C -0.019 176.126 176.094 0.086 0.000 1.018 143 V CA -0.128 62.220 62.300 0.081 0.000 0.841 143 V CB 1.284 33.165 31.823 0.097 0.000 0.991 143 V HN 1.018 nan 8.190 nan 0.000 0.437 144 D N 3.437 123.872 120.400 0.059 0.000 2.363 144 D HA -0.008 4.637 4.640 0.009 0.000 0.220 144 D C 1.587 177.938 176.300 0.084 0.000 0.994 144 D CA 0.566 54.600 54.000 0.058 0.000 0.890 144 D CB 0.215 41.031 40.800 0.025 0.000 0.906 144 D HN 0.478 nan 8.370 nan 0.000 0.530 145 L N 0.002 121.277 121.223 0.087 0.000 2.492 145 L HA 0.093 4.438 4.340 0.009 0.000 0.223 145 L C 1.595 178.543 176.870 0.131 0.000 1.132 145 L CA 0.907 55.805 54.840 0.096 0.000 0.850 145 L CB 0.184 42.285 42.059 0.071 0.000 0.966 145 L HN -0.164 nan 8.230 nan 0.000 0.454 146 E N -0.508 119.780 120.200 0.147 0.000 2.481 146 E HA 0.003 4.359 4.350 0.009 0.000 0.198 146 E C 1.652 178.412 176.600 0.268 0.000 1.027 146 E CA 0.057 56.570 56.400 0.188 0.000 0.900 146 E CB 0.313 30.109 29.700 0.160 0.000 0.993 146 E HN 0.049 nan 8.360 nan 0.000 0.482 147 K N 0.534 121.077 120.400 0.238 0.000 2.402 147 K HA 0.034 4.359 4.320 0.009 0.000 0.204 147 K C 1.084 177.804 176.600 0.199 0.000 1.056 147 K CA 0.591 57.026 56.287 0.246 0.000 1.069 147 K CB 0.418 33.042 32.500 0.207 0.000 0.888 147 K HN 0.099 nan 8.250 nan 0.000 0.546 148 V N 0.096 120.134 119.914 0.208 0.000 3.437 148 V HA 0.034 4.160 4.120 0.009 0.000 0.276 148 V C 0.959 177.163 176.094 0.184 0.000 1.233 148 V CA 0.676 63.087 62.300 0.186 0.000 1.205 148 V CB -2.130 29.814 31.823 0.202 0.000 0.893 148 V HN 0.221 nan 8.190 nan 0.000 0.562 149 G N 1.160 110.110 108.800 0.250 0.000 2.151 149 G HA2 0.239 4.205 3.960 0.009 0.000 0.269 149 G HA3 0.239 4.205 3.960 0.009 0.000 0.269 149 G C -0.042 174.777 174.900 -0.135 0.000 1.069 149 G CA 0.393 45.510 45.100 0.028 0.000 1.080 149 G HN 0.828 nan 8.290 nan 0.000 0.405 150 K N 2.472 122.427 120.400 -0.742 0.000 2.479 150 K HA -0.036 4.290 4.320 0.009 0.000 0.320 150 K C -0.711 175.605 176.600 -0.472 0.000 1.255 150 K CA -0.653 55.370 56.287 -0.439 0.000 1.151 150 K CB 0.231 32.657 32.500 -0.122 0.000 1.421 150 K HN 0.622 nan 8.250 nan 0.000 0.448 151 N N 1.878 120.354 118.700 -0.374 0.000 2.415 151 N HA 0.017 4.763 4.740 0.009 0.000 0.248 151 N C -0.303 175.175 175.510 -0.054 0.000 1.271 151 N CA -0.182 52.813 53.050 -0.092 0.000 0.913 151 N CB 0.587 39.066 38.487 -0.014 0.000 1.129 151 N HN 0.412 nan 8.380 nan 0.000 0.444 152 D N 1.082 121.479 120.400 -0.004 0.000 2.519 152 D HA 0.077 4.723 4.640 0.009 0.000 0.238 152 D C -0.579 175.699 176.300 -0.036 0.000 1.192 152 D CA 0.590 54.581 54.000 -0.015 0.000 0.835 152 D CB 0.071 40.872 40.800 0.003 0.000 0.975 152 D HN 0.429 nan 8.370 nan 0.000 0.490 153 D N -0.643 119.729 120.400 -0.046 0.000 2.497 153 D HA 0.008 4.654 4.640 0.009 0.000 0.256 153 D C 0.308 176.571 176.300 -0.062 0.000 1.273 153 D CA -0.004 53.953 54.000 -0.071 0.000 0.812 153 D CB 1.361 42.126 40.800 -0.059 0.000 1.190 153 D HN -0.015 nan 8.370 nan 0.000 0.524 154 V N 0.951 120.842 119.914 -0.038 0.000 2.509 154 V HA 0.071 4.197 4.120 0.009 0.000 0.297 154 V C 1.387 177.534 176.094 0.088 0.000 1.014 154 V CA 0.042 62.345 62.300 0.006 0.000 1.127 154 V CB -0.177 31.619 31.823 -0.046 0.000 0.925 154 V HN -0.021 nan 8.190 nan 0.000 0.480 155 F N 3.701 123.652 119.950 0.002 0.000 2.150 155 F HA 0.334 4.867 4.527 0.009 0.000 0.273 155 F C 1.174 177.000 175.800 0.044 0.000 1.223 155 F CA 0.162 58.178 58.000 0.026 0.000 1.090 155 F CB 0.244 39.270 39.000 0.043 0.000 1.013 155 F HN 0.538 nan 8.300 nan 0.000 0.515 156 L N 2.213 123.613 121.223 0.295 0.000 3.386 156 L HA -0.154 4.192 4.340 0.009 0.000 0.686 156 L C -0.298 176.667 176.870 0.159 0.000 1.220 156 L CA 0.545 55.459 54.840 0.124 0.000 1.165 156 L CB -2.126 39.980 42.059 0.078 0.000 1.730 156 L HN 0.521 nan 8.230 nan 0.000 0.889 157 T N -0.091 114.391 114.554 -0.121 0.000 2.905 157 T HA 0.437 4.793 4.350 0.009 0.000 0.299 157 T C 1.620 176.414 174.700 0.156 0.000 1.024 157 T CA 0.360 62.413 62.100 -0.078 0.000 1.151 157 T CB 1.032 69.742 68.868 -0.264 0.000 0.987 157 T HN 2.112 nan 8.240 nan 0.000 0.535 158 G N 1.517 110.377 108.800 0.099 0.000 2.195 158 G HA2 -0.196 3.770 3.960 0.009 0.000 0.246 158 G HA3 -0.196 3.770 3.960 0.009 0.000 0.246 158 G C -0.306 174.402 174.900 -0.320 0.000 0.984 158 G CA -0.208 44.847 45.100 -0.076 0.000 0.633 158 G HN 0.798 nan 8.290 nan 0.000 0.525 159 W N 0.865 122.154 121.300 -0.017 0.000 2.844 159 W HA 0.671 5.337 4.660 0.009 0.000 0.340 159 W C -0.715 175.788 176.519 -0.027 0.000 1.093 159 W CA -0.994 56.327 57.345 -0.040 0.000 1.212 159 W CB 1.150 30.573 29.460 -0.063 0.000 1.422 159 W HN -0.102 nan 8.180 nan 0.000 0.515 160 D N 2.363 122.871 120.400 0.180 0.000 2.249 160 D HA 0.338 4.984 4.640 0.009 0.000 0.246 160 D C -0.159 176.205 176.300 0.107 0.000 1.114 160 D CA -0.164 53.897 54.000 0.101 0.000 0.854 160 D CB 1.366 42.187 40.800 0.035 0.000 1.132 160 D HN 0.164 nan 8.370 nan 0.000 0.461 161 I N 2.188 122.795 120.570 0.062 0.000 2.325 161 I HA 0.060 4.236 4.170 0.009 0.000 0.291 161 I C 1.293 177.415 176.117 0.008 0.000 1.019 161 I CA -0.186 61.123 61.300 0.016 0.000 1.302 161 I CB 1.378 39.370 38.000 -0.013 0.000 1.401 161 I HN 0.293 nan 8.210 nan 0.000 0.485 162 E N 3.270 123.471 120.200 0.001 0.000 2.201 162 E HA 0.047 4.402 4.350 0.009 0.000 0.193 162 E C -0.380 176.225 176.600 0.009 0.000 0.957 162 E CA 0.389 56.792 56.400 0.005 0.000 0.858 162 E CB 0.530 30.230 29.700 0.002 0.000 0.816 162 E HN 0.733 nan 8.360 nan 0.000 0.475 163 S N -1.151 114.559 115.700 0.017 0.000 2.674 163 S HA 0.166 4.642 4.470 0.009 0.000 0.321 163 S C -1.235 173.438 174.600 0.121 0.000 0.934 163 S CA -0.898 57.331 58.200 0.049 0.000 0.827 163 S CB -0.775 62.438 63.200 0.022 0.000 1.041 163 S HN 0.150 nan 8.310 nan 0.000 0.470 164 F N 3.851 123.776 119.950 -0.042 0.000 2.404 164 F HA 0.696 5.229 4.527 0.009 0.000 0.354 164 F C 0.494 176.303 175.800 0.015 0.000 1.122 164 F CA 0.482 58.470 58.000 -0.020 0.000 1.080 164 F CB 1.277 40.266 39.000 -0.018 0.000 1.131 164 F HN 1.088 nan 8.300 nan 0.000 0.471 165 T N 3.011 117.386 114.554 -0.299 0.000 2.731 165 T HA 0.835 5.191 4.350 0.009 0.000 0.300 165 T C -1.513 172.925 174.700 -0.437 0.000 1.283 165 T CA -0.726 61.169 62.100 -0.341 0.000 1.005 165 T CB 1.508 70.281 68.868 -0.158 0.000 1.420 165 T HN 0.853 nan 8.240 nan 0.000 0.503 166 A N 0.725 123.293 122.820 -0.421 0.000 2.435 166 A HA 0.740 5.066 4.320 0.009 0.000 0.304 166 A C -0.648 176.742 177.584 -0.323 0.000 1.064 166 A CA -0.781 50.915 52.037 -0.568 0.000 0.727 166 A CB 1.845 20.211 19.000 -1.058 0.000 1.284 166 A HN 1.040 nan 8.150 nan 0.000 0.415 167 V N 3.722 123.486 119.914 -0.250 0.000 2.405 167 V HA 0.139 4.264 4.120 0.009 0.000 0.264 167 V C 1.766 177.770 176.094 -0.150 0.000 1.048 167 V CA 0.378 62.590 62.300 -0.145 0.000 0.966 167 V CB 0.488 32.262 31.823 -0.080 0.000 1.015 167 V HN 1.006 nan 8.190 nan 0.000 0.477 168 V N 2.722 122.563 119.914 -0.122 0.000 2.287 168 V HA -0.101 4.024 4.120 0.009 0.000 0.248 168 V C 1.177 177.225 176.094 -0.077 0.000 1.053 168 V CA 1.141 63.382 62.300 -0.099 0.000 1.027 168 V CB -0.633 31.148 31.823 -0.070 0.000 0.646 168 V HN 0.667 nan 8.190 nan 0.000 0.447 169 K N 2.579 122.937 120.400 -0.070 0.000 2.368 169 K HA 0.383 4.708 4.320 0.009 0.000 0.282 169 K C -2.288 174.265 176.600 -0.077 0.000 1.035 169 K CA -1.567 54.681 56.287 -0.065 0.000 0.973 169 K CB 0.784 33.246 32.500 -0.063 0.000 0.957 169 K HN 0.431 nan 8.250 nan 0.000 0.474 170 P HA 0.290 nan 4.420 nan 0.000 0.283 170 P C -1.291 175.915 177.300 -0.155 0.000 1.278 170 P CA -0.807 62.237 63.100 -0.093 0.000 0.834 170 P CB 1.055 32.719 31.700 -0.061 0.000 1.150 171 A N 1.680 124.358 122.820 -0.238 0.000 2.258 171 A HA 0.440 4.766 4.320 0.009 0.000 0.316 171 A C -0.384 176.838 177.584 -0.602 0.000 1.279 171 A CA -0.480 51.302 52.037 -0.424 0.000 0.876 171 A CB -0.515 18.169 19.000 -0.527 0.000 1.170 171 A HN 0.406 nan 8.150 nan 0.000 0.520 172 N N 2.763 121.186 118.700 -0.461 0.000 2.955 172 N HA 0.427 5.173 4.740 0.009 0.000 0.242 172 N C -0.811 174.525 175.510 -0.291 0.000 1.123 172 N CA -0.131 52.723 53.050 -0.328 0.000 0.949 172 N CB -0.011 38.390 38.487 -0.144 0.000 1.214 172 N HN 0.519 nan 8.380 nan 0.000 0.504 173 F N 0.388 120.314 119.950 -0.041 0.000 2.435 173 F HA 0.531 5.064 4.527 0.009 0.000 0.316 173 F C 1.204 176.986 175.800 -0.029 0.000 1.220 173 F CA -1.427 56.551 58.000 -0.038 0.000 1.241 173 F CB 0.341 39.314 39.000 -0.044 0.000 1.234 173 F HN 0.151 nan 8.300 nan 0.000 0.569 174 A N 1.882 124.830 122.820 0.214 0.000 2.271 174 A HA 0.688 5.013 4.320 0.009 0.000 0.317 174 A C -1.470 176.165 177.584 0.085 0.000 1.245 174 A CA -0.550 51.558 52.037 0.118 0.000 0.857 174 A CB 0.765 19.802 19.000 0.062 0.000 1.175 174 A HN 0.722 nan 8.150 nan 0.000 0.512 175 L N 1.958 123.203 121.223 0.037 0.000 2.427 175 L HA 0.508 4.854 4.340 0.009 0.000 0.264 175 L C -0.175 176.674 176.870 -0.034 0.000 0.989 175 L CA 0.298 55.114 54.840 -0.040 0.000 0.865 175 L CB 0.321 42.289 42.059 -0.152 0.000 1.209 175 L HN 0.907 nan 8.230 nan 0.000 0.430 176 E N 3.441 123.624 120.200 -0.028 0.000 2.326 176 E HA -0.227 4.128 4.350 0.009 0.000 0.195 176 E C -0.432 176.161 176.600 -0.011 0.000 1.367 176 E CA 0.812 57.199 56.400 -0.023 0.000 0.666 176 E CB -0.827 28.854 29.700 -0.032 0.000 1.147 176 E HN 0.976 nan 8.360 nan 0.000 0.384 177 D N -0.429 119.968 120.400 -0.005 0.000 2.782 177 D HA -0.236 4.409 4.640 0.009 0.000 0.231 177 D C -0.009 176.292 176.300 0.001 0.000 1.163 177 D CA 1.837 55.836 54.000 -0.002 0.000 0.680 177 D CB -0.268 40.529 40.800 -0.005 0.000 1.062 177 D HN 0.390 nan 8.370 nan 0.000 0.425 178 R N -0.627 119.877 120.500 0.006 0.000 2.604 178 R HA 0.384 4.730 4.340 0.009 0.000 0.261 178 R C -1.459 174.857 176.300 0.027 0.000 1.080 178 R CA -1.046 55.061 56.100 0.012 0.000 0.917 178 R CB 1.182 31.487 30.300 0.008 0.000 1.252 178 R HN 0.055 nan 8.270 nan 0.000 0.456 179 L N 1.300 122.544 121.223 0.034 0.000 2.326 179 L HA 0.517 4.863 4.340 0.009 0.000 0.278 179 L C -0.551 176.365 176.870 0.077 0.000 1.092 179 L CA 0.380 55.255 54.840 0.058 0.000 0.810 179 L CB 0.899 42.983 42.059 0.041 0.000 1.153 179 L HN 0.607 nan 8.230 nan 0.000 0.439 180 E N 2.118 122.406 120.200 0.145 0.000 2.320 180 E HA 0.589 4.945 4.350 0.009 0.000 0.264 180 E C -1.215 175.493 176.600 0.180 0.000 0.923 180 E CA -0.959 55.544 56.400 0.170 0.000 0.796 180 E CB 1.995 31.811 29.700 0.194 0.000 1.262 180 E HN 0.674 nan 8.360 nan 0.000 0.428 181 S N 0.883 116.660 115.700 0.129 0.000 2.594 181 S HA 0.345 4.820 4.470 0.009 0.000 0.296 181 S C -1.267 173.379 174.600 0.076 0.000 1.124 181 S CA -0.735 57.490 58.200 0.042 0.000 1.011 181 S CB 0.823 64.036 63.200 0.021 0.000 1.016 181 S HN 0.422 nan 8.310 nan 0.000 0.485 182 K N 5.043 125.446 120.400 0.005 0.000 2.371 182 K HA 0.599 4.925 4.320 0.009 0.000 0.251 182 K C -1.555 175.053 176.600 0.014 0.000 0.934 182 K CA -0.731 55.589 56.287 0.054 0.000 0.798 182 K CB 1.153 33.708 32.500 0.091 0.000 1.204 182 K HN 0.632 nan 8.250 nan 0.000 0.427 183 L N 2.013 123.300 121.223 0.107 0.000 2.333 183 L HA 0.368 4.714 4.340 0.009 0.000 0.269 183 L C -0.842 176.157 176.870 0.216 0.000 1.010 183 L CA -0.911 53.991 54.840 0.105 0.000 0.818 183 L CB 2.014 44.157 42.059 0.140 0.000 1.306 183 L HN 0.713 nan 8.230 nan 0.000 0.430 184 D N 1.313 121.771 120.400 0.097 0.000 2.381 184 D HA 0.260 4.905 4.640 0.009 0.000 0.235 184 D C -1.378 174.903 176.300 -0.031 0.000 1.068 184 D CA -0.126 54.005 54.000 0.218 0.000 0.832 184 D CB 0.743 41.671 40.800 0.214 0.000 1.101 184 D HN 0.110 nan 8.370 nan 0.000 0.515 185 Y N 2.014 122.357 120.300 0.071 0.000 2.335 185 Y HA 0.323 4.878 4.550 0.009 0.000 0.339 185 Y C 0.437 176.361 175.900 0.040 0.000 0.987 185 Y CA -0.514 57.574 58.100 -0.019 0.000 1.140 185 Y CB 1.439 39.915 38.460 0.027 0.000 1.173 185 Y HN 0.126 nan 8.280 nan 0.000 0.486 186 Q N 3.482 123.324 119.800 0.069 0.000 2.322 186 Q HA 0.438 4.783 4.340 0.009 0.000 0.265 186 Q C -1.482 174.612 176.000 0.157 0.000 0.985 186 Q CA -1.077 54.727 55.803 0.002 0.000 0.849 186 Q CB 2.292 30.987 28.738 -0.072 0.000 1.274 186 Q HN 0.447 nan 8.270 nan 0.000 0.449 187 L N 3.388 124.639 121.223 0.047 0.000 2.276 187 L HA 0.367 4.712 4.340 0.009 0.000 0.286 187 L C -0.918 175.849 176.870 -0.172 0.000 1.024 187 L CA -0.184 54.658 54.840 0.004 0.000 0.826 187 L CB 0.844 42.780 42.059 -0.206 0.000 1.211 187 L HN 0.474 nan 8.230 nan 0.000 0.422 188 R N 6.586 127.028 120.500 -0.097 0.000 2.229 188 R HA 0.574 4.919 4.340 0.009 0.000 0.328 188 R C -0.699 175.543 176.300 -0.097 0.000 1.009 188 R CA -0.376 55.656 56.100 -0.113 0.000 0.864 188 R CB 0.883 31.145 30.300 -0.063 0.000 1.085 188 R HN 0.802 nan 8.270 nan 0.000 0.453 189 I N -0.927 119.576 120.570 -0.112 0.000 2.828 189 I HA 0.557 4.732 4.170 0.009 0.000 0.302 189 I C -0.216 175.985 176.117 0.140 0.000 1.101 189 I CA -0.886 60.411 61.300 -0.006 0.000 1.031 189 I CB 2.517 40.454 38.000 -0.104 0.000 1.231 189 I HN 0.402 nan 8.210 nan 0.000 0.427 190 S N 3.238 119.071 115.700 0.223 0.000 2.532 190 S HA 0.643 5.119 4.470 0.009 0.000 0.301 190 S C -0.395 174.324 174.600 0.198 0.000 1.083 190 S CA -0.915 57.414 58.200 0.215 0.000 1.025 190 S CB 1.987 65.243 63.200 0.095 0.000 1.056 190 S HN 0.907 nan 8.310 nan 0.000 0.494 191 R N 0.794 121.216 120.500 -0.130 0.000 2.641 191 R HA 0.192 4.538 4.340 0.009 0.000 0.269 191 R C -0.336 175.706 176.300 -0.429 0.000 1.074 191 R CA -0.028 55.605 56.100 -0.778 0.000 1.133 191 R CB 0.332 29.984 30.300 -1.081 0.000 1.029 191 R HN 0.780 nan 8.270 nan 0.000 0.488 192 Q N 3.885 123.365 119.800 -0.534 0.000 2.566 192 Q HA 0.107 4.453 4.340 0.009 0.000 0.221 192 Q C -1.242 174.508 176.000 -0.416 0.000 1.195 192 Q CA -0.413 55.164 55.803 -0.375 0.000 0.967 192 Q CB 0.449 29.028 28.738 -0.265 0.000 1.337 192 Q HN 0.505 nan 8.270 nan 0.000 0.553 193 Y N 0.202 120.249 120.300 -0.421 0.000 2.309 193 Y HA 0.460 5.016 4.550 0.009 0.000 0.327 193 Y C 0.088 175.979 175.900 -0.015 0.000 1.172 193 Y CA -0.609 57.194 58.100 -0.495 0.000 1.280 193 Y CB 0.511 38.554 38.460 -0.695 0.000 1.234 193 Y HN 0.569 nan 8.280 nan 0.000 0.512 194 F N 0.513 120.437 119.950 -0.043 0.000 1.799 194 F HA -0.154 4.379 4.527 0.010 0.000 0.248 194 F C 1.755 177.619 175.800 0.106 0.000 1.276 194 F CA 1.061 59.058 58.000 -0.005 0.000 1.213 194 F CB -0.912 38.013 39.000 -0.125 0.000 2.099 194 F HN 0.402 nan 8.300 nan 0.000 0.103 195 S N 0.869 116.746 115.700 0.295 0.000 2.461 195 S HA -0.227 4.248 4.470 0.009 0.000 0.246 195 S C 1.531 176.208 174.600 0.127 0.000 1.007 195 S CA 1.762 60.061 58.200 0.165 0.000 0.976 195 S CB -1.040 62.322 63.200 0.269 0.000 0.763 195 S HN 0.570 nan 8.310 nan 0.000 0.508 196 Y N 1.274 121.536 120.300 -0.063 0.000 2.439 196 Y HA 0.196 4.752 4.550 0.009 0.000 0.292 196 Y C 2.007 177.870 175.900 -0.061 0.000 1.130 196 Y CA -0.358 57.709 58.100 -0.055 0.000 1.254 196 Y CB -0.553 37.856 38.460 -0.085 0.000 1.000 196 Y HN 0.302 nan 8.280 nan 0.000 0.554 197 I N -0.012 120.574 120.570 0.026 0.000 2.260 197 I HA -0.126 4.050 4.170 0.009 0.000 0.237 197 I C -0.573 175.465 176.117 -0.131 0.000 1.075 197 I CA 0.591 61.862 61.300 -0.048 0.000 1.376 197 I CB -1.330 36.622 38.000 -0.081 0.000 1.107 197 I HN -0.022 nan 8.210 nan 0.000 0.420 198 P HA -0.074 nan 4.420 nan 0.000 0.225 198 P C 0.763 178.009 177.300 -0.089 0.000 1.148 198 P CA 1.365 64.370 63.100 -0.158 0.000 0.779 198 P CB -0.035 31.555 31.700 -0.183 0.000 0.780 199 N N -2.057 116.599 118.700 -0.074 0.000 2.407 199 N HA 0.112 4.857 4.740 0.009 0.000 0.182 199 N C 0.942 176.470 175.510 0.030 0.000 1.079 199 N CA 0.516 53.544 53.050 -0.038 0.000 0.882 199 N CB 0.620 39.058 38.487 -0.081 0.000 1.106 199 N HN 0.077 nan 8.380 nan 0.000 0.461 200 I N 0.502 121.085 120.570 0.021 0.000 3.746 200 I HA 0.097 4.272 4.170 0.009 0.000 0.262 200 I C 2.014 178.150 176.117 0.031 0.000 1.153 200 I CA 0.108 61.479 61.300 0.118 0.000 1.395 200 I CB -0.668 37.344 38.000 0.020 0.000 1.589 200 I HN -0.170 nan 8.210 nan 0.000 0.441 201 I N 1.672 122.240 120.570 -0.005 0.000 2.076 201 I HA -0.256 3.920 4.170 0.009 0.000 0.237 201 I C 2.742 178.745 176.117 -0.191 0.000 1.059 201 I CA 1.709 62.986 61.300 -0.038 0.000 1.317 201 I CB -1.159 36.872 38.000 0.051 0.000 1.037 201 I HN 0.153 nan 8.210 nan 0.000 0.398 202 L N 0.488 121.550 121.223 -0.269 0.000 1.970 202 L HA -0.187 4.158 4.340 0.009 0.000 0.212 202 L C 0.024 176.438 176.870 -0.759 0.000 1.071 202 L CA 2.003 56.499 54.840 -0.574 0.000 0.751 202 L CB -2.360 39.304 42.059 -0.658 0.000 0.889 202 L HN 0.153 nan 8.230 nan 0.000 0.432 203 P HA -0.213 nan 4.420 nan 0.000 0.217 203 P C 1.890 178.820 177.300 -0.616 0.000 1.148 203 P CA 1.629 64.481 63.100 -0.414 0.000 0.828 203 P CB -0.032 31.599 31.700 -0.117 0.000 0.783 204 M N -1.946 117.274 119.600 -0.633 0.000 2.296 204 M HA -0.104 4.382 4.480 0.009 0.000 0.265 204 M C 1.756 177.780 176.300 -0.461 0.000 1.064 204 M CA 1.518 56.456 55.300 -0.602 0.000 1.109 204 M CB -0.431 31.942 32.600 -0.379 0.000 1.396 204 M HN -0.031 nan 8.290 nan 0.000 0.430 205 L N -1.496 119.427 121.223 -0.501 0.000 2.071 205 L HA -0.093 4.252 4.340 0.009 0.000 0.201 205 L C 2.197 178.568 176.870 -0.831 0.000 1.076 205 L CA 1.020 55.422 54.840 -0.729 0.000 0.755 205 L CB -0.912 40.778 42.059 -0.615 0.000 0.915 205 L HN 0.198 nan 8.230 nan 0.000 0.445 206 F N 1.176 120.772 119.950 -0.590 0.000 2.053 206 F HA -0.385 4.148 4.527 0.010 0.000 0.295 206 F C 2.562 178.146 175.800 -0.360 0.000 1.102 206 F CA 1.804 59.590 58.000 -0.356 0.000 1.225 206 F CB -0.517 38.372 39.000 -0.184 0.000 0.961 206 F HN 0.186 nan 8.300 nan 0.000 0.495 207 I N -1.003 119.475 120.570 -0.153 0.000 2.756 207 I HA -0.162 4.014 4.170 0.009 0.000 0.262 207 I C 1.999 177.960 176.117 -0.260 0.000 1.225 207 I CA 1.044 62.246 61.300 -0.162 0.000 1.472 207 I CB -0.331 37.587 38.000 -0.138 0.000 1.094 207 I HN 0.170 nan 8.210 nan 0.000 0.454 208 L N 0.043 120.980 121.223 -0.476 0.000 2.162 208 L HA 0.072 4.418 4.340 0.009 0.000 0.205 208 L C 2.035 178.299 176.870 -1.011 0.000 1.086 208 L CA 1.549 55.928 54.840 -0.768 0.000 0.778 208 L CB -0.533 40.977 42.059 -0.915 0.000 0.928 208 L HN 0.081 nan 8.230 nan 0.000 0.446 209 F N 0.331 119.858 119.950 -0.704 0.000 2.039 209 F HA -0.140 4.392 4.527 0.008 0.000 0.294 209 F C 2.458 178.034 175.800 -0.373 0.000 1.130 209 F CA 1.249 58.910 58.000 -0.565 0.000 1.189 209 F CB -1.355 37.559 39.000 -0.142 0.000 0.983 209 F HN -0.039 nan 8.300 nan 0.000 0.471 210 I N 0.155 120.697 120.570 -0.046 0.000 2.130 210 I HA -0.488 3.688 4.170 0.009 0.000 0.241 210 I C 2.747 178.786 176.117 -0.130 0.000 1.023 210 I CA 2.112 63.364 61.300 -0.079 0.000 1.293 210 I CB -0.964 36.988 38.000 -0.080 0.000 1.001 210 I HN 0.285 nan 8.210 nan 0.000 0.407 211 S N 1.114 116.661 115.700 -0.254 0.000 2.389 211 S HA -0.237 4.238 4.470 0.009 0.000 0.231 211 S C 1.321 175.791 174.600 -0.216 0.000 1.052 211 S CA 2.158 60.181 58.200 -0.295 0.000 1.053 211 S CB -0.526 62.302 63.200 -0.620 0.000 0.886 211 S HN 0.629 nan 8.310 nan 0.000 0.456 212 W N 0.621 121.732 121.300 -0.315 0.000 3.067 212 W HA 0.598 5.262 4.660 0.008 0.000 0.417 212 W C 1.214 177.490 176.519 -0.404 0.000 1.029 212 W CA -0.501 56.483 57.345 -0.602 0.000 1.992 212 W CB -1.499 27.591 29.460 -0.616 0.000 1.122 212 W HN 0.012 nan 8.180 nan 0.000 0.681 213 T N 1.332 115.957 114.554 0.120 0.000 3.051 213 T HA 0.039 4.394 4.350 0.009 0.000 0.269 213 T C 1.655 176.478 174.700 0.204 0.000 1.127 213 T CA 1.653 63.827 62.100 0.122 0.000 1.107 213 T CB -0.145 68.729 68.868 0.009 0.000 0.898 213 T HN 0.299 nan 8.240 nan 0.000 0.517 214 A N -0.417 122.430 122.820 0.046 0.000 2.412 214 A HA 0.383 4.709 4.320 0.009 0.000 0.253 214 A C 1.155 178.879 177.584 0.232 0.000 1.334 214 A CA -0.164 51.929 52.037 0.094 0.000 0.929 214 A CB -0.858 18.155 19.000 0.021 0.000 0.983 214 A HN 0.666 nan 8.150 nan 0.000 0.508 215 F N -2.392 117.696 119.950 0.231 0.000 2.731 215 F HA 0.087 4.618 4.527 0.007 0.000 0.298 215 F C 1.009 176.647 175.800 -0.271 0.000 1.106 215 F CA -0.428 57.496 58.000 -0.127 0.000 1.329 215 F CB 0.381 39.132 39.000 -0.415 0.000 1.100 215 F HN 0.511 nan 8.300 nan 0.000 0.592 216 W N 0.825 122.199 121.300 0.123 0.000 2.862 216 W HA 0.324 4.988 4.660 0.008 0.000 0.426 216 W C 0.261 176.805 176.519 0.042 0.000 0.950 216 W CA 0.001 57.380 57.345 0.056 0.000 2.150 216 W CB 0.524 30.005 29.460 0.034 0.000 1.161 216 W HN -0.234 nan 8.180 nan 0.000 0.696 217 S N -0.510 115.317 115.700 0.212 0.000 2.569 217 S HA 0.498 4.974 4.470 0.009 0.000 0.280 217 S C 0.579 175.241 174.600 0.104 0.000 1.111 217 S CA -0.206 58.080 58.200 0.143 0.000 0.887 217 S CB 1.779 65.058 63.200 0.133 0.000 1.095 217 S HN -0.002 nan 8.310 nan 0.000 0.476 218 T N 0.627 115.234 114.554 0.088 0.000 2.959 218 T HA 0.147 4.502 4.350 0.009 0.000 0.254 218 T C 0.511 175.276 174.700 0.108 0.000 1.003 218 T CA 0.143 62.295 62.100 0.086 0.000 0.950 218 T CB -0.012 68.894 68.868 0.064 0.000 1.090 218 T HN 0.693 nan 8.240 nan 0.000 0.503 219 S N 2.479 118.234 115.700 0.092 0.000 2.701 219 S HA 0.235 4.710 4.470 0.009 0.000 0.317 219 S C 0.914 175.569 174.600 0.091 0.000 1.149 219 S CA -0.771 57.484 58.200 0.092 0.000 1.052 219 S CB -0.230 63.008 63.200 0.063 0.000 1.257 219 S HN 0.260 nan 8.310 nan 0.000 0.532 220 Y N 3.233 123.492 120.300 -0.068 0.000 2.100 220 Y HA -0.373 4.181 4.550 0.006 0.000 0.267 220 Y C 2.029 177.876 175.900 -0.089 0.000 1.250 220 Y CA 2.565 60.568 58.100 -0.162 0.000 1.105 220 Y CB -0.451 37.735 38.460 -0.455 0.000 0.924 220 Y HN 0.758 nan 8.280 nan 0.000 0.508 221 E N -0.897 119.291 120.200 -0.021 0.000 2.058 221 E HA -0.236 4.119 4.350 0.009 0.000 0.194 221 E C 2.215 178.767 176.600 -0.080 0.000 0.997 221 E CA 1.278 57.638 56.400 -0.068 0.000 0.801 221 E CB -0.456 29.248 29.700 0.006 0.000 0.746 221 E HN 0.539 nan 8.360 nan 0.000 0.450 222 A N 0.826 123.625 122.820 -0.034 0.000 2.208 222 A HA -0.029 4.297 4.320 0.009 0.000 0.209 222 A C 1.513 179.077 177.584 -0.034 0.000 1.161 222 A CA 0.553 52.576 52.037 -0.024 0.000 0.782 222 A CB -0.044 18.959 19.000 0.005 0.000 0.816 222 A HN 0.070 nan 8.150 nan 0.000 0.477 223 N N -0.513 118.149 118.700 -0.063 0.000 2.409 223 N HA -0.035 4.710 4.740 0.009 0.000 0.174 223 N C 1.725 177.159 175.510 -0.127 0.000 1.037 223 N CA 1.464 54.480 53.050 -0.058 0.000 0.898 223 N CB 0.178 38.664 38.487 -0.002 0.000 1.010 223 N HN 0.420 nan 8.380 nan 0.000 0.445 224 V N -2.662 117.102 119.914 -0.249 0.000 2.599 224 V HA 0.052 4.178 4.120 0.009 0.000 0.245 224 V C 1.912 177.934 176.094 -0.119 0.000 1.046 224 V CA 1.358 63.513 62.300 -0.241 0.000 1.065 224 V CB -1.032 30.546 31.823 -0.410 0.000 0.703 224 V HN 0.010 nan 8.190 nan 0.000 0.464 225 T N 1.320 115.812 114.554 -0.103 0.000 2.803 225 T HA -0.049 4.307 4.350 0.009 0.000 0.269 225 T C 1.796 176.478 174.700 -0.030 0.000 1.052 225 T CA 1.912 63.981 62.100 -0.051 0.000 1.136 225 T CB -0.287 68.557 68.868 -0.039 0.000 0.864 225 T HN 0.298 nan 8.240 nan 0.000 0.467 226 L N 0.848 122.050 121.223 -0.035 0.000 2.034 226 L HA 0.066 4.412 4.340 0.009 0.000 0.203 226 L C 2.537 179.401 176.870 -0.010 0.000 1.074 226 L CA 1.567 56.394 54.840 -0.021 0.000 0.748 226 L CB -1.131 40.915 42.059 -0.022 0.000 0.905 226 L HN 0.122 nan 8.230 nan 0.000 0.439 227 V N -0.953 118.953 119.914 -0.013 0.000 2.427 227 V HA -0.196 3.930 4.120 0.009 0.000 0.248 227 V C 2.645 178.800 176.094 0.102 0.000 1.051 227 V CA 1.107 63.419 62.300 0.020 0.000 1.048 227 V CB -0.131 31.704 31.823 0.020 0.000 0.666 227 V HN 0.222 nan 8.190 nan 0.000 0.456 228 V N -0.560 119.391 119.914 0.061 0.000 2.379 228 V HA -0.191 3.935 4.120 0.009 0.000 0.245 228 V C 2.588 178.727 176.094 0.076 0.000 1.044 228 V CA 2.197 64.543 62.300 0.078 0.000 1.036 228 V CB -0.140 31.703 31.823 0.034 0.000 0.664 228 V HN 0.551 nan 8.190 nan 0.000 0.453 229 S N 0.107 115.837 115.700 0.050 0.000 2.383 229 S HA -0.209 4.267 4.470 0.009 0.000 0.229 229 S C 2.124 176.764 174.600 0.067 0.000 1.030 229 S CA 2.017 60.244 58.200 0.045 0.000 1.002 229 S CB -0.361 62.854 63.200 0.025 0.000 0.829 229 S HN 0.900 nan 8.310 nan 0.000 0.467 230 T N 0.591 115.207 114.554 0.103 0.000 2.857 230 T HA 0.035 4.390 4.350 0.009 0.000 0.266 230 T C 1.750 176.549 174.700 0.166 0.000 1.048 230 T CA 0.847 63.039 62.100 0.153 0.000 1.139 230 T CB -0.581 68.394 68.868 0.178 0.000 0.874 230 T HN 0.222 nan 8.240 nan 0.000 0.455 231 L N 0.809 122.149 121.223 0.196 0.000 2.081 231 L HA 0.074 4.420 4.340 0.009 0.000 0.212 231 L C 2.269 179.091 176.870 -0.080 0.000 1.080 231 L CA 1.374 56.115 54.840 -0.165 0.000 0.754 231 L CB -0.675 41.416 42.059 0.054 0.000 0.893 231 L HN 0.338 nan 8.230 nan 0.000 0.433 232 I N -0.843 119.741 120.570 0.023 0.000 2.163 232 I HA -0.258 3.918 4.170 0.009 0.000 0.240 232 I C 2.475 178.623 176.117 0.052 0.000 1.081 232 I CA 1.143 62.467 61.300 0.041 0.000 1.353 232 I CB -0.482 37.544 38.000 0.043 0.000 1.054 232 I HN 0.332 nan 8.210 nan 0.000 0.407 233 A N -0.402 122.458 122.820 0.066 0.000 2.139 233 A HA -0.318 4.008 4.320 0.009 0.000 0.221 233 A C 2.026 179.710 177.584 0.166 0.000 1.159 233 A CA 2.156 54.265 52.037 0.120 0.000 0.662 233 A CB -1.046 18.015 19.000 0.102 0.000 0.796 233 A HN 0.651 nan 8.150 nan 0.000 0.463 234 H N -1.228 117.787 119.070 -0.091 0.000 2.520 234 H HA 0.238 4.800 4.556 0.009 0.000 0.279 234 H C 1.610 176.861 175.328 -0.128 0.000 0.990 234 H CA 0.931 56.853 56.048 -0.211 0.000 1.288 234 H CB -0.058 29.368 29.762 -0.561 0.000 1.446 234 H HN 0.409 nan 8.280 nan 0.000 0.538 235 I N 0.317 120.885 120.570 -0.003 0.000 2.353 235 I HA -0.145 4.030 4.170 0.009 0.000 0.248 235 I C 2.630 178.743 176.117 -0.005 0.000 1.119 235 I CA 0.796 62.118 61.300 0.037 0.000 1.417 235 I CB -0.361 37.701 38.000 0.103 0.000 1.078 235 I HN 0.408 nan 8.210 nan 0.000 0.421 236 A N 1.087 123.922 122.820 0.025 0.000 1.917 236 A HA -0.240 4.086 4.320 0.009 0.000 0.219 236 A C 2.048 179.561 177.584 -0.119 0.000 1.182 236 A CA 1.883 53.904 52.037 -0.026 0.000 0.633 236 A CB -0.923 18.090 19.000 0.022 0.000 0.819 236 A HN 0.341 nan 8.150 nan 0.000 0.448 237 F N -0.473 119.345 119.950 -0.220 0.000 2.149 237 F HA -0.036 4.496 4.527 0.009 0.000 0.294 237 F C 2.153 177.784 175.800 -0.283 0.000 1.095 237 F CA 1.228 59.071 58.000 -0.262 0.000 1.276 237 F CB -0.901 37.910 39.000 -0.315 0.000 1.023 237 F HN 0.324 nan 8.300 nan 0.000 0.480 238 N N 0.868 119.457 118.700 -0.185 0.000 2.036 238 N HA -0.224 4.521 4.740 0.009 0.000 0.195 238 N C 1.821 177.277 175.510 -0.091 0.000 1.037 238 N CA 1.885 54.845 53.050 -0.150 0.000 0.855 238 N CB -0.336 38.113 38.487 -0.063 0.000 1.033 238 N HN 0.211 nan 8.380 nan 0.000 0.423 239 I N -0.289 120.234 120.570 -0.079 0.000 2.226 239 I HA -0.222 3.953 4.170 0.009 0.000 0.245 239 I C 2.093 178.137 176.117 -0.121 0.000 1.100 239 I CA 0.504 61.755 61.300 -0.083 0.000 1.374 239 I CB -0.246 37.715 38.000 -0.066 0.000 1.057 239 I HN 0.267 nan 8.210 nan 0.000 0.413 240 L N 0.268 121.392 121.223 -0.164 0.000 2.043 240 L HA -0.221 4.125 4.340 0.009 0.000 0.212 240 L C 2.325 179.091 176.870 -0.173 0.000 1.075 240 L CA 1.877 56.598 54.840 -0.198 0.000 0.752 240 L CB -0.377 41.496 42.059 -0.310 0.000 0.891 240 L HN -0.004 nan 8.230 nan 0.000 0.432 241 V N -0.768 119.049 119.914 -0.162 0.000 2.407 241 V HA -0.178 3.947 4.120 0.009 0.000 0.245 241 V C 2.277 178.250 176.094 -0.200 0.000 1.041 241 V CA 1.531 63.731 62.300 -0.166 0.000 1.040 241 V CB -0.502 31.244 31.823 -0.128 0.000 0.671 241 V HN 0.532 nan 8.190 nan 0.000 0.455 242 E N -0.572 119.529 120.200 -0.165 0.000 2.533 242 E HA -0.141 4.214 4.350 0.009 0.000 0.201 242 E C 1.716 178.222 176.600 -0.156 0.000 1.097 242 E CA 0.856 57.156 56.400 -0.166 0.000 0.887 242 E CB 0.164 29.797 29.700 -0.111 0.000 0.855 242 E HN 0.528 nan 8.360 nan 0.000 0.540 243 T N -0.332 114.133 114.554 -0.149 0.000 3.071 243 T HA 0.092 4.447 4.350 0.009 0.000 0.239 243 T C 0.980 175.614 174.700 -0.110 0.000 0.997 243 T CA -0.096 61.934 62.100 -0.117 0.000 1.134 243 T CB 0.188 68.994 68.868 -0.103 0.000 0.928 243 T HN 0.104 nan 8.240 nan 0.000 0.453 244 N N 1.997 120.630 118.700 -0.112 0.000 2.843 244 N HA 0.244 4.989 4.740 0.009 0.000 0.284 244 N C -1.307 174.129 175.510 -0.122 0.000 1.274 244 N CA 0.140 53.150 53.050 -0.067 0.000 1.045 244 N CB 0.277 38.759 38.487 -0.007 0.000 1.370 244 N HN 0.170 nan 8.380 nan 0.000 0.525 245 L N 1.076 122.170 121.223 -0.215 0.000 2.592 245 L HA 0.424 4.769 4.340 0.009 0.000 0.258 245 L C -2.379 174.290 176.870 -0.334 0.000 0.926 245 L CA -1.701 52.902 54.840 -0.396 0.000 0.885 245 L CB 2.480 44.210 42.059 -0.549 0.000 1.380 245 L HN -0.003 nan 8.230 nan 0.000 0.415 246 P HA 0.248 nan 4.420 nan 0.000 0.276 246 P C -0.995 176.174 177.300 -0.219 0.000 1.261 246 P CA -0.572 62.401 63.100 -0.212 0.000 0.800 246 P CB 0.667 32.307 31.700 -0.100 0.000 1.066 247 K N 1.109 121.429 120.400 -0.134 0.000 2.278 247 K HA 0.124 4.449 4.320 0.009 0.000 0.237 247 K C 0.620 177.133 176.600 -0.144 0.000 1.229 247 K CA 0.137 56.343 56.287 -0.135 0.000 1.155 247 K CB -1.342 31.105 32.500 -0.088 0.000 1.590 247 K HN 0.545 nan 8.250 nan 0.000 0.290 248 T N -0.465 113.942 114.554 -0.245 0.000 2.937 248 T HA 0.103 4.458 4.350 0.009 0.000 0.316 248 T C -1.070 173.452 174.700 -0.296 0.000 1.079 248 T CA -0.840 61.030 62.100 -0.383 0.000 1.131 248 T CB 0.748 69.053 68.868 -0.938 0.000 1.000 248 T HN 0.249 nan 8.240 nan 0.000 0.549 249 P HA 0.186 nan 4.420 nan 0.000 0.261 249 P C -0.324 177.007 177.300 0.052 0.000 1.268 249 P CA -0.121 62.966 63.100 -0.022 0.000 0.833 249 P CB -0.193 31.548 31.700 0.069 0.000 1.231 250 Y N -1.463 118.861 120.300 0.039 0.000 2.732 250 Y HA 0.786 5.341 4.550 0.009 0.000 0.327 250 Y C 0.102 176.032 175.900 0.051 0.000 1.162 250 Y CA -2.195 55.928 58.100 0.039 0.000 1.238 250 Y CB 0.080 38.560 38.460 0.033 0.000 1.443 250 Y HN -0.328 nan 8.280 nan 0.000 0.584 251 M N 2.373 122.129 119.600 0.259 0.000 2.167 251 M HA 0.393 4.878 4.480 0.009 0.000 0.333 251 M C -0.821 175.683 176.300 0.340 0.000 1.030 251 M CA -0.407 55.015 55.300 0.203 0.000 0.963 251 M CB 1.107 33.842 32.600 0.225 0.000 1.589 251 M HN 0.848 nan 8.290 nan 0.000 0.431 252 T N 2.551 117.264 114.554 0.265 0.000 2.795 252 T HA 0.052 4.407 4.350 0.009 0.000 0.314 252 T C 0.633 175.739 174.700 0.678 0.000 1.069 252 T CA -0.137 62.204 62.100 0.403 0.000 1.071 252 T CB 0.326 69.338 68.868 0.240 0.000 0.988 252 T HN 0.707 nan 8.240 nan 0.000 0.543 253 Y N 1.916 122.642 120.300 0.710 0.000 2.109 253 Y HA -0.091 4.465 4.550 0.010 0.000 0.285 253 Y C 2.713 178.874 175.900 0.436 0.000 1.131 253 Y CA 2.207 60.809 58.100 0.836 0.000 1.121 253 Y CB -1.177 37.822 38.460 0.898 0.000 0.987 253 Y HN 0.763 nan 8.280 nan 0.000 0.495 254 T N -0.784 114.015 114.554 0.410 0.000 3.025 254 T HA -0.067 4.289 4.350 0.009 0.000 0.270 254 T C 1.971 176.725 174.700 0.091 0.000 1.126 254 T CA 0.915 63.130 62.100 0.192 0.000 1.105 254 T CB -0.886 68.191 68.868 0.349 0.000 0.884 254 T HN 0.538 nan 8.240 nan 0.000 0.522 255 G N 1.073 109.958 108.800 0.141 0.000 2.396 255 G HA2 0.176 4.141 3.960 0.009 0.000 0.214 255 G HA3 0.176 4.141 3.960 0.009 0.000 0.214 255 G C 1.720 176.686 174.900 0.110 0.000 1.166 255 G CA 0.521 45.680 45.100 0.098 0.000 0.793 255 G HN 0.588 nan 8.290 nan 0.000 0.533 256 A N 1.661 124.537 122.820 0.094 0.000 1.832 256 A HA 0.070 4.395 4.320 0.009 0.000 0.214 256 A C 2.364 179.949 177.584 0.002 0.000 1.204 256 A CA 1.396 53.470 52.037 0.061 0.000 0.606 256 A CB -0.643 18.318 19.000 -0.065 0.000 0.849 256 A HN 0.742 nan 8.150 nan 0.000 0.445 257 I N -2.707 117.744 120.570 -0.199 0.000 3.164 257 I HA -0.040 4.136 4.170 0.009 0.000 0.278 257 I C 1.626 177.710 176.117 -0.055 0.000 1.320 257 I CA 1.187 62.364 61.300 -0.206 0.000 1.422 257 I CB -0.111 37.679 38.000 -0.350 0.000 1.066 257 I HN 0.317 nan 8.210 nan 0.000 0.503 258 I N -0.472 120.116 120.570 0.030 0.000 3.645 258 I HA -0.025 4.150 4.170 0.009 0.000 0.300 258 I C 1.811 178.055 176.117 0.212 0.000 1.260 258 I CA 0.348 61.700 61.300 0.087 0.000 1.365 258 I CB 0.288 38.313 38.000 0.041 0.000 1.077 258 I HN 0.332 nan 8.210 nan 0.000 0.439 259 F N 0.408 120.415 119.950 0.095 0.000 2.505 259 F HA 0.057 4.590 4.527 0.010 0.000 0.289 259 F C 2.171 178.050 175.800 0.132 0.000 1.101 259 F CA 0.781 58.907 58.000 0.209 0.000 1.446 259 F CB 0.002 39.085 39.000 0.138 0.000 1.123 259 F HN -0.145 nan 8.300 nan 0.000 0.564 260 M N 0.248 119.851 119.600 0.005 0.000 2.108 260 M HA -0.203 4.283 4.480 0.009 0.000 0.261 260 M C 2.042 178.191 176.300 -0.252 0.000 1.066 260 M CA 1.851 57.043 55.300 -0.179 0.000 1.107 260 M CB -0.469 31.999 32.600 -0.220 0.000 1.356 260 M HN 0.223 nan 8.290 nan 0.000 0.406 261 I N -0.842 119.627 120.570 -0.169 0.000 2.756 261 I HA -0.294 3.881 4.170 0.009 0.000 0.262 261 I C 1.678 177.698 176.117 -0.162 0.000 1.225 261 I CA 0.939 62.134 61.300 -0.175 0.000 1.472 261 I CB -0.460 37.447 38.000 -0.155 0.000 1.094 261 I HN 0.263 nan 8.210 nan 0.000 0.454 262 Y N 0.044 120.233 120.300 -0.185 0.000 2.421 262 Y HA -0.157 4.398 4.550 0.009 0.000 0.292 262 Y C 2.120 178.001 175.900 -0.031 0.000 1.136 262 Y CA 0.890 58.879 58.100 -0.184 0.000 1.255 262 Y CB -0.034 38.295 38.460 -0.218 0.000 0.991 262 Y HN 0.079 nan 8.280 nan 0.000 0.552 263 L N -2.092 119.201 121.223 0.117 0.000 2.209 263 L HA -0.062 4.283 4.340 0.009 0.000 0.207 263 L C 1.503 178.647 176.870 0.457 0.000 1.094 263 L CA 1.183 56.172 54.840 0.248 0.000 0.790 263 L CB -1.297 40.871 42.059 0.182 0.000 0.932 263 L HN 0.080 nan 8.230 nan 0.000 0.447 264 F N -2.162 117.819 119.950 0.052 0.000 2.771 264 F HA -0.064 4.468 4.527 0.010 0.000 0.299 264 F C 1.774 177.565 175.800 -0.014 0.000 1.177 264 F CA 0.128 58.104 58.000 -0.041 0.000 1.450 264 F CB -0.954 38.018 39.000 -0.046 0.000 1.114 264 F HN 0.103 nan 8.300 nan 0.000 0.587 265 Y N -2.867 117.545 120.300 0.186 0.000 2.559 265 Y HA 0.011 4.566 4.550 0.009 0.000 0.279 265 Y C 2.182 178.227 175.900 0.242 0.000 1.117 265 Y CA 0.119 58.309 58.100 0.150 0.000 1.263 265 Y CB -0.548 37.944 38.460 0.053 0.000 1.230 265 Y HN -0.038 nan 8.280 nan 0.000 0.528 266 F N 0.641 120.746 119.950 0.258 0.000 2.051 266 F HA -0.199 4.335 4.527 0.011 0.000 0.296 266 F C 2.495 178.405 175.800 0.183 0.000 1.122 266 F CA 1.861 59.970 58.000 0.183 0.000 1.201 266 F CB -0.904 38.170 39.000 0.123 0.000 0.978 266 F HN -0.106 nan 8.300 nan 0.000 0.472 267 V N -0.377 119.635 119.914 0.163 0.000 2.490 267 V HA -0.108 4.018 4.120 0.009 0.000 0.250 267 V C 2.385 178.657 176.094 0.297 0.000 1.061 267 V CA 1.517 63.883 62.300 0.111 0.000 1.064 267 V CB -1.940 29.971 31.823 0.147 0.000 0.670 267 V HN 0.389 nan 8.190 nan 0.000 0.461 268 A N 0.475 123.559 122.820 0.439 0.000 1.884 268 A HA -0.178 4.147 4.320 0.009 0.000 0.219 268 A C 2.435 180.185 177.584 0.277 0.000 1.197 268 A CA 2.679 55.048 52.037 0.553 0.000 0.637 268 A CB -1.191 18.060 19.000 0.419 0.000 0.827 268 A HN 0.532 nan 8.150 nan 0.000 0.450 269 V N 0.073 120.081 119.914 0.156 0.000 2.626 269 V HA -0.184 3.942 4.120 0.009 0.000 0.252 269 V C 2.355 178.452 176.094 0.005 0.000 1.067 269 V CA 1.349 63.694 62.300 0.076 0.000 1.081 269 V CB -0.578 31.287 31.823 0.071 0.000 0.686 269 V HN 0.482 nan 8.190 nan 0.000 0.468 270 I N -0.140 120.376 120.570 -0.090 0.000 2.072 270 I HA -0.170 4.005 4.170 0.009 0.000 0.235 270 I C 2.591 178.711 176.117 0.005 0.000 1.058 270 I CA 1.468 62.702 61.300 -0.111 0.000 1.320 270 I CB -1.309 36.577 38.000 -0.189 0.000 1.047 270 I HN 0.384 nan 8.210 nan 0.000 0.397 271 E N 1.118 121.340 120.200 0.037 0.000 2.082 271 E HA -0.259 4.096 4.350 0.009 0.000 0.215 271 E C 2.167 178.803 176.600 0.059 0.000 1.048 271 E CA 3.129 59.531 56.400 0.003 0.000 0.869 271 E CB -0.391 29.256 29.700 -0.088 0.000 0.773 271 E HN 0.361 nan 8.360 nan 0.000 0.466 272 V N -1.100 118.899 119.914 0.141 0.000 2.568 272 V HA -0.176 3.949 4.120 0.009 0.000 0.253 272 V C 2.261 178.519 176.094 0.273 0.000 1.072 272 V CA 2.342 64.760 62.300 0.196 0.000 1.084 272 V CB -1.153 30.787 31.823 0.194 0.000 0.676 272 V HN 0.108 nan 8.190 nan 0.000 0.469 273 T N -0.624 114.069 114.554 0.232 0.000 3.014 273 T HA 0.087 4.443 4.350 0.009 0.000 0.263 273 T C 1.801 176.582 174.700 0.135 0.000 1.078 273 T CA 1.369 63.613 62.100 0.239 0.000 1.135 273 T CB 0.419 69.397 68.868 0.184 0.000 0.895 273 T HN 0.348 nan 8.240 nan 0.000 0.480 274 V N 1.158 121.128 119.914 0.093 0.000 2.725 274 V HA 0.084 4.210 4.120 0.009 0.000 0.247 274 V C 2.015 178.141 176.094 0.052 0.000 1.058 274 V CA 0.874 63.216 62.300 0.069 0.000 1.080 274 V CB -0.118 31.719 31.823 0.024 0.000 0.713 274 V HN 0.389 nan 8.190 nan 0.000 0.465 275 Q N -0.860 118.966 119.800 0.044 0.000 2.362 275 Q HA -0.159 4.187 4.340 0.009 0.000 0.210 275 Q C 0.991 177.052 176.000 0.102 0.000 0.924 275 Q CA 0.831 56.651 55.803 0.029 0.000 0.982 275 Q CB -0.112 28.631 28.738 0.008 0.000 1.028 275 Q HN 0.840 nan 8.270 nan 0.000 0.482 276 H N -1.865 117.173 119.070 -0.053 0.000 1.719 276 H HA 0.001 4.559 4.556 0.003 0.000 0.154 276 H C -0.493 174.782 175.328 -0.088 0.000 1.014 276 H CA -0.096 55.879 56.048 -0.121 0.000 1.028 276 H CB -0.067 29.510 29.762 -0.309 0.000 0.866 276 H HN 0.257 nan 8.280 nan 0.000 0.314 277 Y N 1.437 121.649 120.300 -0.147 0.000 3.127 277 Y HA 0.305 4.860 4.550 0.009 0.000 0.387 277 Y C 0.208 176.032 175.900 -0.127 0.000 1.029 277 Y CA 0.466 58.469 58.100 -0.161 0.000 1.905 277 Y CB -0.322 38.086 38.460 -0.086 0.000 2.007 277 Y HN 0.354 nan 8.280 nan 0.000 0.435 278 L N -0.159 120.945 121.223 -0.199 0.000 4.462 278 L HA 0.201 4.547 4.340 0.009 0.000 0.441 278 L C 0.911 177.673 176.870 -0.181 0.000 1.051 278 L CA 0.200 54.933 54.840 -0.177 0.000 1.640 278 L CB 0.188 42.200 42.059 -0.078 0.000 1.727 278 L HN 0.077 nan 8.230 nan 0.000 0.627 279 K N -1.051 119.219 120.400 -0.216 0.000 2.440 279 K HA 0.195 4.520 4.320 0.009 0.000 0.207 279 K C 1.368 177.820 176.600 -0.247 0.000 1.112 279 K CA 0.990 57.166 56.287 -0.184 0.000 1.036 279 K CB 0.928 33.361 32.500 -0.111 0.000 0.935 279 K HN 0.205 nan 8.250 nan 0.000 0.564 280 V N -1.387 118.310 119.914 -0.361 0.000 2.949 280 V HA 0.186 4.311 4.120 0.009 0.000 0.245 280 V C 0.318 176.232 176.094 -0.300 0.000 1.086 280 V CA 0.019 62.115 62.300 -0.340 0.000 1.097 280 V CB 0.053 31.625 31.823 -0.418 0.000 0.762 280 V HN -0.021 nan 8.190 nan 0.000 0.470 281 E N 1.984 121.956 120.200 -0.380 0.000 2.324 281 E HA 0.241 4.596 4.350 0.009 0.000 0.271 281 E C 0.182 176.647 176.600 -0.225 0.000 1.028 281 E CA 0.174 56.371 56.400 -0.339 0.000 0.890 281 E CB 1.367 30.785 29.700 -0.470 0.000 1.004 281 E HN 0.364 nan 8.360 nan 0.000 0.431 282 S N 3.153 118.752 115.700 -0.169 0.000 3.870 282 S HA -0.055 4.421 4.470 0.009 0.000 0.198 282 S C 0.579 175.113 174.600 -0.109 0.000 1.336 282 S CA 0.317 58.442 58.200 -0.124 0.000 1.049 282 S CB -0.404 62.736 63.200 -0.099 0.000 1.412 282 S HN 0.375 nan 8.310 nan 0.000 0.448 283 Q N 0.904 120.633 119.800 -0.118 0.000 3.007 283 Q HA 0.210 4.556 4.340 0.009 0.000 0.321 283 Q C -2.680 173.263 176.000 -0.095 0.000 0.784 283 Q CA -1.221 54.524 55.803 -0.097 0.000 0.990 283 Q CB 0.698 29.380 28.738 -0.094 0.000 1.493 283 Q HN 0.155 nan 8.270 nan 0.000 0.382 284 P HA -0.067 nan 4.420 nan 0.000 0.229 284 P C 1.073 178.327 177.300 -0.077 0.000 1.150 284 P CA 1.374 64.425 63.100 -0.082 0.000 0.765 284 P CB 0.139 31.796 31.700 -0.071 0.000 0.783 285 A N -0.267 122.509 122.820 -0.072 0.000 1.958 285 A HA -0.277 4.048 4.320 0.009 0.000 0.221 285 A C 2.355 179.892 177.584 -0.078 0.000 1.178 285 A CA 2.063 54.059 52.037 -0.069 0.000 0.642 285 A CB -0.800 18.163 19.000 -0.063 0.000 0.816 285 A HN 0.082 nan 8.150 nan 0.000 0.453 286 R N -1.229 119.222 120.500 -0.081 0.000 2.105 286 R HA 0.324 4.670 4.340 0.009 0.000 0.214 286 R C 2.357 178.598 176.300 -0.099 0.000 1.091 286 R CA 1.252 57.300 56.100 -0.086 0.000 1.007 286 R CB -0.717 29.536 30.300 -0.078 0.000 0.912 286 R HN 0.390 nan 8.270 nan 0.000 0.450 287 A N 0.726 123.490 122.820 -0.094 0.000 1.842 287 A HA -0.140 4.186 4.320 0.009 0.000 0.217 287 A C 1.971 179.484 177.584 -0.119 0.000 1.206 287 A CA 2.005 53.985 52.037 -0.095 0.000 0.630 287 A CB -1.326 17.628 19.000 -0.076 0.000 0.839 287 A HN 0.396 nan 8.150 nan 0.000 0.447 288 A N -1.008 121.747 122.820 -0.109 0.000 2.236 288 A HA 0.311 4.637 4.320 0.009 0.000 0.214 288 A C 1.845 179.340 177.584 -0.149 0.000 1.287 288 A CA 1.297 53.255 52.037 -0.131 0.000 0.909 288 A CB -0.619 18.319 19.000 -0.104 0.000 0.839 288 A HN 0.558 nan 8.150 nan 0.000 0.486 289 S N -0.998 114.614 115.700 -0.147 0.000 2.566 289 S HA 0.113 4.588 4.470 0.009 0.000 0.234 289 S C 1.727 176.213 174.600 -0.191 0.000 1.075 289 S CA 0.476 58.586 58.200 -0.151 0.000 0.926 289 S CB -0.265 62.865 63.200 -0.117 0.000 0.811 289 S HN 0.486 nan 8.310 nan 0.000 0.518 290 I N 1.531 121.983 120.570 -0.198 0.000 2.133 290 I HA -0.152 4.024 4.170 0.009 0.000 0.238 290 I C 2.451 178.342 176.117 -0.376 0.000 1.074 290 I CA 1.517 62.666 61.300 -0.250 0.000 1.342 290 I CB -0.718 37.157 38.000 -0.208 0.000 1.053 290 I HN 0.273 nan 8.210 nan 0.000 0.404 291 T N 0.460 114.792 114.554 -0.369 0.000 2.751 291 T HA -0.263 4.092 4.350 0.009 0.000 0.268 291 T C 2.054 176.409 174.700 -0.576 0.000 1.045 291 T CA 1.327 63.135 62.100 -0.486 0.000 1.142 291 T CB -0.267 68.412 68.868 -0.316 0.000 0.851 291 T HN 0.145 nan 8.240 nan 0.000 0.474 292 R N 0.743 120.983 120.500 -0.433 0.000 2.073 292 R HA 0.189 4.535 4.340 0.009 0.000 0.229 292 R C 2.599 178.646 176.300 -0.421 0.000 1.120 292 R CA 1.493 57.346 56.100 -0.412 0.000 0.967 292 R CB -1.048 29.087 30.300 -0.275 0.000 0.862 292 R HN 0.441 nan 8.270 nan 0.000 0.436 293 A N 0.089 122.678 122.820 -0.385 0.000 1.855 293 A HA -0.124 4.201 4.320 0.009 0.000 0.215 293 A C 2.326 179.625 177.584 -0.474 0.000 1.191 293 A CA 1.878 53.709 52.037 -0.343 0.000 0.613 293 A CB -0.775 18.062 19.000 -0.271 0.000 0.829 293 A HN 0.354 nan 8.150 nan 0.000 0.442 294 S N 0.079 115.336 115.700 -0.739 0.000 2.393 294 S HA -0.307 4.169 4.470 0.009 0.000 0.235 294 S C 1.851 175.889 174.600 -0.936 0.000 1.061 294 S CA 2.054 59.512 58.200 -1.236 0.000 1.129 294 S CB -0.519 61.368 63.200 -2.187 0.000 1.011 294 S HN 0.665 nan 8.310 nan 0.000 0.436 295 R N -0.006 120.016 120.500 -0.797 0.000 2.388 295 R HA -0.047 4.299 4.340 0.009 0.000 0.233 295 R C 1.151 177.357 176.300 -0.158 0.000 1.156 295 R CA 0.814 56.678 56.100 -0.394 0.000 1.036 295 R CB -0.212 29.662 30.300 -0.709 0.000 0.847 295 R HN 0.357 nan 8.270 nan 0.000 0.483 296 I N -1.571 118.868 120.570 -0.218 0.000 3.873 296 I HA 0.128 4.303 4.170 0.009 0.000 0.284 296 I C 2.063 178.137 176.117 -0.071 0.000 1.186 296 I CA 0.508 61.745 61.300 -0.105 0.000 1.362 296 I CB -1.029 36.913 38.000 -0.097 0.000 1.432 296 I HN -0.000 nan 8.210 nan 0.000 0.454 297 A N 0.672 123.436 122.820 -0.094 0.000 1.933 297 A HA -0.165 4.161 4.320 0.009 0.000 0.218 297 A C 2.260 179.903 177.584 0.099 0.000 1.175 297 A CA 1.382 53.418 52.037 -0.003 0.000 0.628 297 A CB -0.894 18.096 19.000 -0.016 0.000 0.814 297 A HN 0.310 nan 8.150 nan 0.000 0.444 298 F N 0.167 119.934 119.950 -0.305 0.000 2.000 298 F HA -0.102 4.431 4.527 0.010 0.000 0.295 298 F C -0.329 175.297 175.800 -0.291 0.000 1.159 298 F CA 1.250 58.987 58.000 -0.439 0.000 1.171 298 F CB -1.093 37.499 39.000 -0.679 0.000 0.971 298 F HN 0.151 nan 8.300 nan 0.000 0.479 299 P HA -0.101 nan 4.420 nan 0.000 0.231 299 P C 1.193 178.634 177.300 0.235 0.000 1.158 299 P CA 0.862 64.030 63.100 0.113 0.000 0.763 299 P CB 0.046 31.757 31.700 0.018 0.000 0.805 300 V N -1.189 118.820 119.914 0.159 0.000 2.436 300 V HA -0.102 4.023 4.120 0.009 0.000 0.240 300 V C 2.280 178.500 176.094 0.210 0.000 1.040 300 V CA 1.050 63.445 62.300 0.158 0.000 1.052 300 V CB -0.707 31.165 31.823 0.082 0.000 0.707 300 V HN -0.131 nan 8.190 nan 0.000 0.469 301 V N 0.045 120.076 119.914 0.195 0.000 2.453 301 V HA -0.292 3.834 4.120 0.009 0.000 0.252 301 V C 2.085 178.467 176.094 0.481 0.000 1.068 301 V CA 2.467 64.909 62.300 0.235 0.000 1.070 301 V CB -0.746 31.138 31.823 0.101 0.000 0.664 301 V HN 0.551 nan 8.190 nan 0.000 0.461 302 F N 0.466 120.743 119.950 0.546 0.000 1.990 302 F HA -0.194 4.339 4.527 0.010 0.000 0.294 302 F C 2.207 178.174 175.800 0.277 0.000 1.177 302 F CA 2.059 60.421 58.000 0.603 0.000 1.167 302 F CB -0.771 38.692 39.000 0.772 0.000 0.971 302 F HN 0.071 nan 8.300 nan 0.000 0.483 303 L N -0.112 121.318 121.223 0.345 0.000 2.283 303 L HA -0.245 4.101 4.340 0.009 0.000 0.217 303 L C 2.028 178.918 176.870 0.034 0.000 1.104 303 L CA 1.506 56.422 54.840 0.127 0.000 0.772 303 L CB -0.441 41.747 42.059 0.215 0.000 0.899 303 L HN 0.456 nan 8.230 nan 0.000 0.439 304 L N -0.963 120.308 121.223 0.080 0.000 2.102 304 L HA 0.076 4.421 4.340 0.009 0.000 0.202 304 L C 2.545 179.419 176.870 0.006 0.000 1.076 304 L CA 1.459 56.326 54.840 0.046 0.000 0.761 304 L CB -0.355 41.749 42.059 0.075 0.000 0.921 304 L HN 0.216 nan 8.230 nan 0.000 0.444 305 A N -0.547 122.281 122.820 0.014 0.000 1.969 305 A HA -0.201 4.124 4.320 0.009 0.000 0.218 305 A C 2.001 179.505 177.584 -0.134 0.000 1.169 305 A CA 1.844 53.863 52.037 -0.030 0.000 0.635 305 A CB -0.862 18.149 19.000 0.019 0.000 0.810 305 A HN 0.560 nan 8.150 nan 0.000 0.445 306 N N -0.253 118.293 118.700 -0.258 0.000 2.205 306 N HA -0.089 4.656 4.740 0.009 0.000 0.186 306 N C 1.474 176.898 175.510 -0.143 0.000 1.015 306 N CA 1.408 54.279 53.050 -0.298 0.000 0.862 306 N CB -0.305 37.911 38.487 -0.452 0.000 0.986 306 N HN 0.553 nan 8.380 nan 0.000 0.429 307 I N 0.212 120.729 120.570 -0.088 0.000 2.202 307 I HA -0.213 3.963 4.170 0.009 0.000 0.242 307 I C 1.534 177.665 176.117 0.024 0.000 1.091 307 I CA 0.573 61.857 61.300 -0.028 0.000 1.368 307 I CB -0.097 37.888 38.000 -0.025 0.000 1.058 307 I HN 0.158 nan 8.210 nan 0.000 0.410 308 I N 0.063 120.634 120.570 0.001 0.000 2.208 308 I HA -0.287 3.888 4.170 0.009 0.000 0.245 308 I C 2.501 178.675 176.117 0.095 0.000 1.097 308 I CA 1.678 63.004 61.300 0.044 0.000 1.363 308 I CB -1.174 36.835 38.000 0.015 0.000 1.051 308 I HN 0.238 nan 8.210 nan 0.000 0.413 309 L N 1.010 122.229 121.223 -0.007 0.000 2.023 309 L HA -0.039 4.306 4.340 0.009 0.000 0.205 309 L C 2.666 179.530 176.870 -0.009 0.000 1.073 309 L CA 2.060 56.845 54.840 -0.092 0.000 0.745 309 L CB -0.995 40.934 42.059 -0.216 0.000 0.900 309 L HN 0.195 nan 8.230 nan 0.000 0.435 310 A N -0.928 121.915 122.820 0.039 0.000 1.892 310 A HA -0.327 3.998 4.320 0.009 0.000 0.218 310 A C 2.329 179.941 177.584 0.047 0.000 1.188 310 A CA 2.201 54.233 52.037 -0.009 0.000 0.631 310 A CB -1.264 17.654 19.000 -0.137 0.000 0.822 310 A HN 0.519 nan 8.150 nan 0.000 0.447 311 F N -0.058 119.892 119.950 -0.001 0.000 2.102 311 F HA -0.148 4.384 4.527 0.009 0.000 0.298 311 F C 1.818 177.742 175.800 0.207 0.000 1.105 311 F CA 1.717 59.766 58.000 0.081 0.000 1.239 311 F CB -0.319 38.713 39.000 0.053 0.000 0.991 311 F HN 0.163 nan 8.300 nan 0.000 0.474 312 L N -0.382 121.025 121.223 0.308 0.000 2.089 312 L HA -0.256 4.089 4.340 0.009 0.000 0.213 312 L C 2.023 179.171 176.870 0.463 0.000 1.079 312 L CA 1.789 56.797 54.840 0.279 0.000 0.758 312 L CB -1.130 41.091 42.059 0.270 0.000 0.891 312 L HN 0.161 nan 8.230 nan 0.000 0.433 313 F N -2.255 117.845 119.950 0.249 0.000 2.222 313 F HA 0.016 4.549 4.527 0.010 0.000 0.285 313 F C 2.180 178.149 175.800 0.282 0.000 1.068 313 F CA 0.679 58.882 58.000 0.338 0.000 1.265 313 F CB -1.089 38.248 39.000 0.562 0.000 1.087 313 F HN -0.053 nan 8.300 nan 0.000 0.511 314 F N -0.097 119.890 119.950 0.063 0.000 2.262 314 F HA 0.238 4.771 4.527 0.009 0.000 0.292 314 F C 2.644 178.361 175.800 -0.138 0.000 1.081 314 F CA 0.634 58.586 58.000 -0.080 0.000 1.355 314 F CB -1.821 37.086 39.000 -0.155 0.000 1.069 314 F HN -0.040 nan 8.300 nan 0.000 0.506 315 G N -0.949 107.844 108.800 -0.011 0.000 2.498 315 G HA2 -0.150 3.816 3.960 0.009 0.000 0.219 315 G HA3 -0.150 3.816 3.960 0.009 0.000 0.219 315 G C 0.328 174.990 174.900 -0.398 0.000 1.119 315 G CA 0.442 45.375 45.100 -0.278 0.000 0.766 315 G HN 0.262 nan 8.290 nan 0.000 0.552 316 F N 0.000 119.670 119.950 -0.467 0.000 2.286 316 F HA 0.000 4.533 4.527 0.009 0.000 0.279 316 F CA 0.000 57.817 58.000 -0.305 0.000 1.383 316 F CB 0.000 38.822 39.000 -0.297 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574